Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224549/Gau-27612.inp" -scrdir="/scratch/7224549/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27629. 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-ss-r023.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 -2.11402 -1.99224 1.40553 6 -2.48429 -1.24249 0.69819 1 -2.83633 -1.76032 -0.20149 1 -3.33309 -0.72385 1.15443 6 -1.36617 -0.256 0.35893 1 -1.03268 0.26207 1.26666 6 -0.1824 -0.9515 -0.33339 1 -0.48939 -1.21326 -1.35398 1 0.02416 -1.89636 0.18828 6 1.12441 -0.16314 -0.41024 1 0.96558 0.85171 -0.77605 6 2.21987 -0.87179 -1.19542 1 1.93253 -0.94169 -2.25088 1 2.38863 -1.88548 -0.81311 1 3.15616 -0.30938 -1.13038 8 -2.00963 0.70808 -0.4977 8 -1.13594 1.86898 -0.63681 1 -1.68418 2.55095 -0.20803 8 1.56516 -0.01493 0.99653 8 2.47467 0.93379 1.13929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0952 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 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) 1.0971 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4413 estimate D2E/DX2 ! ! R8 R(7,8) 1.0974 estimate D2E/DX2 ! ! R9 R(7,9) 1.0989 estimate D2E/DX2 ! ! R10 R(7,10) 1.5281 estimate D2E/DX2 ! ! R11 R(10,11) 1.0904 estimate D2E/DX2 ! ! R12 R(10,12) 1.5227 estimate D2E/DX2 ! ! R13 R(10,19) 1.4816 estimate D2E/DX2 ! ! R14 R(12,13) 1.0961 estimate D2E/DX2 ! ! R15 R(12,14) 1.0965 estimate D2E/DX2 ! ! R16 R(12,15) 1.0942 estimate D2E/DX2 ! ! R17 R(16,17) 1.4596 estimate D2E/DX2 ! ! R18 R(17,18) 0.9744 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3771 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5057 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.7368 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4797 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.946 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.7244 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.0798 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.7775 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.7056 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.6169 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.1562 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.2505 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.1344 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.6557 estimate D2E/DX2 ! ! A15 A(5,7,10) 116.5932 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7969 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3913 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.8616 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.8677 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.644 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.966 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.4039 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5907 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.7921 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.7314 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.1734 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.2276 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4896 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3207 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.831 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.7491 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2493 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2702 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.9098 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.4408 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.4185 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.3557 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.2936 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.847 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.8446 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.8048 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.6641 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 72.3513 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -43.213 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -165.2891 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -164.6025 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 79.8333 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -42.2428 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -43.6964 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -159.2607 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 78.6632 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 166.825 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 49.9603 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -72.3529 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -48.5996 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -175.8269 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 65.4202 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 73.6259 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -53.6014 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -172.3543 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -171.0904 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 61.6823 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -57.0706 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 66.4839 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -53.5315 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -174.3034 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -60.9844 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 179.0001 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 58.2283 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -176.9803 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.0043 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.7676 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -163.0719 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -44.7218 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 74.9585 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -115.462 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 -2.114024 -1.992239 1.405529 2 6 0 -2.484288 -1.242494 0.698194 3 1 0 -2.836326 -1.760318 -0.201488 4 1 0 -3.333089 -0.723848 1.154425 5 6 0 -1.366167 -0.255999 0.358931 6 1 0 -1.032683 0.262070 1.266662 7 6 0 -0.182397 -0.951503 -0.333391 8 1 0 -0.489390 -1.213257 -1.353975 9 1 0 0.024158 -1.896362 0.188278 10 6 0 1.124414 -0.163138 -0.410242 11 1 0 0.965584 0.851712 -0.776050 12 6 0 2.219866 -0.871785 -1.195419 13 1 0 1.932530 -0.941688 -2.250879 14 1 0 2.388630 -1.885483 -0.813113 15 1 0 3.156157 -0.309380 -1.130385 16 8 0 -2.009633 0.708076 -0.497698 17 8 0 -1.135943 1.868982 -0.636806 18 1 0 -1.684178 2.550945 -0.208029 19 8 0 1.565160 -0.014931 0.996533 20 8 0 2.474674 0.933794 1.139293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095233 0.000000 3 H 1.777079 1.096130 0.000000 4 H 1.777073 1.094351 1.777511 0.000000 5 C 2.160830 1.529204 2.176790 2.172666 0.000000 6 H 2.504095 2.166570 3.081987 2.505294 1.097079 7 C 2.799671 2.539202 2.777574 3.491745 1.537643 8 H 3.295620 2.862144 2.671256 3.823378 2.149216 9 H 2.462258 2.641942 2.890120 3.685015 2.157062 10 C 4.138854 3.926369 4.275748 4.757301 2.608303 11 H 4.725604 4.296593 4.648370 4.968673 2.819977 12 C 5.177157 5.084512 5.229003 6.031497 3.956618 13 H 5.554059 5.319379 5.254726 6.274575 4.261770 14 H 5.020723 5.142258 5.262121 6.161061 4.257629 15 H 6.085859 6.002418 6.235216 6.892202 4.761547 16 O 3.305279 2.336702 2.619949 2.555671 1.441285 17 O 4.476249 3.644385 4.031454 3.841709 2.357974 18 H 4.840337 3.981406 4.462564 3.911452 2.881234 19 O 4.196834 4.241927 4.884128 4.951801 3.009540 20 O 5.448734 5.433425 6.104314 6.039712 4.095929 6 7 8 9 10 6 H 0.000000 7 C 2.180806 0.000000 8 H 3.056059 1.097430 0.000000 9 H 2.634132 1.098891 1.763210 0.000000 10 C 2.765118 1.528130 2.144235 2.138423 0.000000 11 H 2.917777 2.182978 2.591340 3.060739 1.090396 12 C 4.233975 2.553491 2.735290 2.790253 1.522727 13 H 4.755483 2.854781 2.596899 3.240798 2.155722 14 H 4.543438 2.777163 3.004566 2.567806 2.174171 15 H 4.859915 3.491914 3.762579 3.750574 2.160549 16 O 2.065507 2.473861 2.595355 3.374902 3.254061 17 O 2.493195 2.992732 3.229947 4.025471 3.047959 18 H 2.799662 3.812900 4.112168 4.780587 3.910924 19 O 2.626497 2.387430 3.343957 2.562761 1.481634 20 O 3.573372 3.575356 4.428531 3.862543 2.329704 11 12 13 14 15 11 H 0.000000 12 C 2.172449 0.000000 13 H 2.515231 1.096104 0.000000 14 H 3.085234 1.096459 1.779311 0.000000 15 H 2.504456 1.094152 1.775552 1.781533 0.000000 16 O 2.991660 4.568527 4.619092 5.115736 5.302914 17 O 2.338941 4.368673 4.463253 5.152641 4.838492 18 H 3.198637 5.285034 5.426997 6.052750 5.697459 19 O 2.062186 2.442845 3.396987 2.729814 2.672406 20 O 2.439801 2.962418 3.912112 3.430396 2.676068 16 17 18 19 20 16 O 0.000000 17 O 1.459585 0.000000 18 H 1.893672 0.974415 0.000000 19 O 3.941397 3.675987 4.311947 0.000000 20 O 4.779090 4.131060 4.661170 1.321997 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 2.114024 -1.992239 -1.405529 2 6 0 2.484288 -1.242494 -0.698194 3 1 0 2.836326 -1.760318 0.201488 4 1 0 3.333089 -0.723848 -1.154425 5 6 0 1.366167 -0.255999 -0.358931 6 1 0 1.032683 0.262070 -1.266662 7 6 0 0.182397 -0.951503 0.333391 8 1 0 0.489390 -1.213257 1.353975 9 1 0 -0.024158 -1.896362 -0.188278 10 6 0 -1.124414 -0.163138 0.410242 11 1 0 -0.965584 0.851712 0.776050 12 6 0 -2.219866 -0.871785 1.195419 13 1 0 -1.932530 -0.941688 2.250879 14 1 0 -2.388630 -1.885483 0.813113 15 1 0 -3.156157 -0.309380 1.130385 16 8 0 2.009633 0.708076 0.497698 17 8 0 1.135943 1.868982 0.636806 18 1 0 1.684178 2.550945 0.208029 19 8 0 -1.565160 -0.014931 -0.996533 20 8 0 -2.474674 0.933794 -1.139293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1925927 0.9509500 0.8645310 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 493.4696945600 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 = 493.4582242025 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.84D-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) = -497.863188127 A.U. after 19 cycles NFock= 19 Conv=0.62D-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 -- -19.36520 -19.31972 -19.31897 -19.31783 -10.35570 Alpha occ. eigenvalues -- -10.35470 -10.30297 -10.29246 -10.28983 -1.28553 Alpha occ. eigenvalues -- -1.22522 -1.02803 -0.98573 -0.88330 -0.85220 Alpha occ. eigenvalues -- -0.80083 -0.70898 -0.69103 -0.62820 -0.62022 Alpha occ. eigenvalues -- -0.59414 -0.58049 -0.57477 -0.53524 -0.52171 Alpha occ. eigenvalues -- -0.50248 -0.49770 -0.48950 -0.48509 -0.48141 Alpha occ. eigenvalues -- -0.45690 -0.44101 -0.42695 -0.39751 -0.36700 Alpha occ. eigenvalues -- -0.36443 -0.35694 Alpha virt. eigenvalues -- 0.02915 0.03285 0.03549 0.04349 0.05106 Alpha virt. eigenvalues -- 0.05601 0.05684 0.06681 0.07669 0.07803 Alpha virt. eigenvalues -- 0.08149 0.08622 0.09908 0.10387 0.11071 Alpha virt. eigenvalues -- 0.11405 0.12297 0.12733 0.12824 0.13005 Alpha virt. eigenvalues -- 0.13458 0.14139 0.14384 0.14916 0.15558 Alpha virt. eigenvalues -- 0.15738 0.15951 0.16744 0.17038 0.17425 Alpha virt. eigenvalues -- 0.18445 0.19152 0.19524 0.20132 0.20345 Alpha virt. eigenvalues -- 0.20463 0.21193 0.21937 0.22026 0.22515 Alpha virt. eigenvalues -- 0.23134 0.23464 0.24362 0.24853 0.25636 Alpha virt. eigenvalues -- 0.25921 0.26250 0.27388 0.27603 0.28237 Alpha virt. eigenvalues -- 0.28292 0.29412 0.29571 0.29904 0.30180 Alpha virt. eigenvalues -- 0.30999 0.31284 0.32081 0.32622 0.33401 Alpha virt. eigenvalues -- 0.33948 0.34421 0.34622 0.35063 0.35749 Alpha virt. eigenvalues -- 0.36207 0.36599 0.37091 0.37332 0.38088 Alpha virt. eigenvalues -- 0.38326 0.38866 0.38966 0.39613 0.39762 Alpha virt. eigenvalues -- 0.40229 0.40640 0.41098 0.41749 0.41927 Alpha virt. eigenvalues -- 0.42212 0.42775 0.43941 0.44027 0.44356 Alpha virt. eigenvalues -- 0.44800 0.45242 0.45328 0.45819 0.46118 Alpha virt. eigenvalues -- 0.46918 0.47612 0.47701 0.48433 0.48762 Alpha virt. eigenvalues -- 0.49806 0.50770 0.50831 0.51409 0.52122 Alpha virt. eigenvalues -- 0.52517 0.52972 0.54278 0.54407 0.55753 Alpha virt. eigenvalues -- 0.56038 0.56382 0.57046 0.57521 0.58132 Alpha virt. eigenvalues -- 0.58497 0.59020 0.59848 0.60689 0.61837 Alpha virt. eigenvalues -- 0.62275 0.62809 0.63541 0.64062 0.65122 Alpha virt. eigenvalues -- 0.66530 0.67059 0.67707 0.68714 0.69961 Alpha virt. eigenvalues -- 0.70319 0.70931 0.72067 0.72503 0.73558 Alpha virt. eigenvalues -- 0.73876 0.74359 0.75112 0.75317 0.75834 Alpha virt. eigenvalues -- 0.75982 0.77703 0.78178 0.79009 0.79468 Alpha virt. eigenvalues -- 0.79768 0.80903 0.81340 0.81917 0.82344 Alpha virt. eigenvalues -- 0.82645 0.83607 0.84107 0.85106 0.85573 Alpha virt. eigenvalues -- 0.86547 0.87161 0.87392 0.87893 0.88779 Alpha virt. eigenvalues -- 0.89097 0.89596 0.90019 0.90560 0.91810 Alpha virt. eigenvalues -- 0.92181 0.92968 0.93594 0.94069 0.94550 Alpha virt. eigenvalues -- 0.94850 0.95898 0.96617 0.97390 0.97576 Alpha virt. eigenvalues -- 0.98370 0.99281 0.99957 1.00277 1.00405 Alpha virt. eigenvalues -- 1.01620 1.02307 1.02570 1.03346 1.03743 Alpha virt. eigenvalues -- 1.04610 1.05234 1.05779 1.05862 1.07381 Alpha virt. eigenvalues -- 1.07716 1.08056 1.08515 1.09325 1.10344 Alpha virt. eigenvalues -- 1.10680 1.11233 1.11948 1.12934 1.13714 Alpha virt. eigenvalues -- 1.14657 1.15094 1.15606 1.16408 1.17279 Alpha virt. eigenvalues -- 1.17679 1.18091 1.19182 1.20818 1.21365 Alpha virt. eigenvalues -- 1.21560 1.22144 1.23332 1.23926 1.25342 Alpha virt. eigenvalues -- 1.26274 1.26668 1.27189 1.28312 1.28847 Alpha virt. eigenvalues -- 1.29467 1.30120 1.31233 1.32567 1.33586 Alpha virt. eigenvalues -- 1.34330 1.34787 1.36129 1.36554 1.37219 Alpha virt. eigenvalues -- 1.38316 1.38801 1.40521 1.40953 1.41280 Alpha virt. eigenvalues -- 1.42866 1.43412 1.43549 1.44351 1.45212 Alpha virt. eigenvalues -- 1.46557 1.47593 1.48555 1.49378 1.49748 Alpha virt. eigenvalues -- 1.50348 1.50815 1.51616 1.52311 1.53036 Alpha virt. eigenvalues -- 1.53620 1.54487 1.55349 1.55594 1.56318 Alpha virt. eigenvalues -- 1.56992 1.58201 1.58398 1.59432 1.59906 Alpha virt. eigenvalues -- 1.60653 1.61125 1.61486 1.63281 1.63502 Alpha virt. eigenvalues -- 1.63915 1.64954 1.65482 1.66077 1.67470 Alpha virt. eigenvalues -- 1.68736 1.68927 1.69577 1.70658 1.71825 Alpha virt. eigenvalues -- 1.72717 1.73633 1.74150 1.74676 1.75876 Alpha virt. eigenvalues -- 1.76226 1.77693 1.78388 1.79664 1.80573 Alpha virt. eigenvalues -- 1.80804 1.81146 1.82040 1.83501 1.83673 Alpha virt. eigenvalues -- 1.84681 1.85329 1.86985 1.87398 1.88225 Alpha virt. eigenvalues -- 1.89354 1.90065 1.91292 1.91639 1.92778 Alpha virt. eigenvalues -- 1.94254 1.96156 1.97954 1.98003 1.99264 Alpha virt. eigenvalues -- 2.00249 2.01005 2.01935 2.03064 2.03836 Alpha virt. eigenvalues -- 2.04574 2.06090 2.06979 2.08524 2.09072 Alpha virt. eigenvalues -- 2.10047 2.10934 2.11605 2.12821 2.13368 Alpha virt. eigenvalues -- 2.13990 2.15269 2.16817 2.17480 2.18900 Alpha virt. eigenvalues -- 2.19653 2.20126 2.20855 2.21585 2.22081 Alpha virt. eigenvalues -- 2.25299 2.26444 2.27372 2.28052 2.29595 Alpha virt. eigenvalues -- 2.29764 2.30907 2.33673 2.34511 2.34719 Alpha virt. eigenvalues -- 2.37060 2.37793 2.40135 2.40558 2.41281 Alpha virt. eigenvalues -- 2.42701 2.43417 2.44464 2.45722 2.46368 Alpha virt. eigenvalues -- 2.48749 2.50142 2.50842 2.52335 2.54256 Alpha virt. eigenvalues -- 2.55721 2.56237 2.59041 2.59430 2.61272 Alpha virt. eigenvalues -- 2.63327 2.66794 2.69005 2.69440 2.70281 Alpha virt. eigenvalues -- 2.72595 2.73489 2.75047 2.77127 2.78430 Alpha virt. eigenvalues -- 2.80705 2.82582 2.83939 2.85865 2.87677 Alpha virt. eigenvalues -- 2.88649 2.90263 2.93352 2.94670 2.96494 Alpha virt. eigenvalues -- 2.97618 3.01186 3.02066 3.03977 3.05341 Alpha virt. eigenvalues -- 3.10554 3.13889 3.17166 3.18042 3.19005 Alpha virt. eigenvalues -- 3.20240 3.20567 3.23824 3.25490 3.26161 Alpha virt. eigenvalues -- 3.28811 3.30780 3.32121 3.33003 3.33992 Alpha virt. eigenvalues -- 3.35413 3.36567 3.36961 3.40084 3.43197 Alpha virt. eigenvalues -- 3.43987 3.44042 3.45133 3.47322 3.47781 Alpha virt. eigenvalues -- 3.48786 3.49608 3.50710 3.52219 3.52579 Alpha virt. eigenvalues -- 3.53370 3.54877 3.55893 3.57261 3.58446 Alpha virt. eigenvalues -- 3.59237 3.62125 3.62205 3.62629 3.64322 Alpha virt. eigenvalues -- 3.66287 3.66393 3.68260 3.70705 3.71968 Alpha virt. eigenvalues -- 3.73780 3.74205 3.74956 3.76537 3.78332 Alpha virt. eigenvalues -- 3.81221 3.81819 3.82953 3.84208 3.84996 Alpha virt. eigenvalues -- 3.85968 3.89553 3.89877 3.90731 3.92594 Alpha virt. eigenvalues -- 3.94044 3.95804 3.97532 3.99049 3.99368 Alpha virt. eigenvalues -- 4.01079 4.02705 4.03323 4.04564 4.05659 Alpha virt. eigenvalues -- 4.05948 4.07804 4.08110 4.08792 4.10660 Alpha virt. eigenvalues -- 4.11662 4.12792 4.15355 4.17248 4.17402 Alpha virt. eigenvalues -- 4.18364 4.19750 4.21052 4.22141 4.23829 Alpha virt. eigenvalues -- 4.27266 4.28588 4.29374 4.29501 4.30793 Alpha virt. eigenvalues -- 4.35181 4.35809 4.36153 4.38212 4.41100 Alpha virt. eigenvalues -- 4.41174 4.44034 4.45072 4.46320 4.47576 Alpha virt. eigenvalues -- 4.48140 4.49720 4.51568 4.53949 4.55905 Alpha virt. eigenvalues -- 4.56597 4.57681 4.58851 4.60460 4.61414 Alpha virt. eigenvalues -- 4.62523 4.63360 4.64012 4.67066 4.68183 Alpha virt. eigenvalues -- 4.69221 4.70862 4.73401 4.75219 4.77387 Alpha virt. eigenvalues -- 4.78060 4.80803 4.82201 4.83484 4.87341 Alpha virt. eigenvalues -- 4.87995 4.90251 4.91809 4.93953 4.96204 Alpha virt. eigenvalues -- 4.97481 4.98804 4.99629 5.00478 5.02127 Alpha virt. eigenvalues -- 5.03525 5.04273 5.08022 5.08564 5.10557 Alpha virt. eigenvalues -- 5.11639 5.13142 5.15559 5.16518 5.17665 Alpha virt. eigenvalues -- 5.19120 5.20494 5.21917 5.22716 5.24504 Alpha virt. eigenvalues -- 5.25439 5.27932 5.29256 5.31107 5.33687 Alpha virt. eigenvalues -- 5.34973 5.40738 5.40874 5.43086 5.45213 Alpha virt. eigenvalues -- 5.47303 5.49654 5.51669 5.54283 5.54584 Alpha virt. eigenvalues -- 5.58228 5.61010 5.65073 5.65537 5.70116 Alpha virt. eigenvalues -- 5.77530 5.78323 5.79893 5.83336 5.84402 Alpha virt. eigenvalues -- 5.87498 5.88743 5.90796 5.91447 5.92744 Alpha virt. eigenvalues -- 5.96478 5.98609 6.04154 6.05608 6.08947 Alpha virt. eigenvalues -- 6.15334 6.20858 6.21489 6.24065 6.26509 Alpha virt. eigenvalues -- 6.27802 6.33200 6.35866 6.39529 6.42394 Alpha virt. eigenvalues -- 6.44008 6.47568 6.49702 6.52223 6.53361 Alpha virt. eigenvalues -- 6.54736 6.56520 6.58689 6.60514 6.63123 Alpha virt. eigenvalues -- 6.64881 6.66627 6.69882 6.69990 6.74726 Alpha virt. eigenvalues -- 6.77212 6.77978 6.81949 6.85604 6.87528 Alpha virt. eigenvalues -- 6.89607 6.95187 6.96003 6.97440 7.00157 Alpha virt. eigenvalues -- 7.01964 7.07194 7.08425 7.13018 7.14603 Alpha virt. eigenvalues -- 7.16203 7.20641 7.21458 7.26736 7.30480 Alpha virt. eigenvalues -- 7.37211 7.44222 7.45004 7.56323 7.67136 Alpha virt. eigenvalues -- 7.77653 7.81501 7.93235 8.15488 8.29098 Alpha virt. eigenvalues -- 8.35621 13.23430 14.62113 14.94604 15.41431 Alpha virt. eigenvalues -- 17.22123 17.50231 17.60149 17.89796 18.82251 Beta occ. eigenvalues -- -19.35642 -19.31971 -19.31782 -19.30199 -10.35569 Beta occ. eigenvalues -- -10.35502 -10.30296 -10.29246 -10.28958 -1.25679 Beta occ. eigenvalues -- -1.22520 -1.02785 -0.96027 -0.87343 -0.84404 Beta occ. eigenvalues -- -0.80011 -0.70554 -0.68793 -0.62733 -0.61082 Beta occ. eigenvalues -- -0.58553 -0.56938 -0.54698 -0.52568 -0.51315 Beta occ. eigenvalues -- -0.49971 -0.49222 -0.48751 -0.48441 -0.46803 Beta occ. eigenvalues -- -0.44083 -0.43605 -0.42591 -0.39550 -0.36142 Beta occ. eigenvalues -- -0.34470 Beta virt. eigenvalues -- -0.02937 0.02922 0.03309 0.03597 0.04352 Beta virt. eigenvalues -- 0.05135 0.05616 0.05712 0.06699 0.07698 Beta virt. eigenvalues -- 0.07840 0.08174 0.08655 0.09930 0.10397 Beta virt. eigenvalues -- 0.11150 0.11475 0.12325 0.12766 0.12875 Beta virt. eigenvalues -- 0.13129 0.13536 0.14156 0.14496 0.14952 Beta virt. eigenvalues -- 0.15611 0.15870 0.16048 0.16803 0.17073 Beta virt. eigenvalues -- 0.17524 0.18459 0.19224 0.19642 0.20314 Beta virt. eigenvalues -- 0.20485 0.20550 0.21238 0.22094 0.22406 Beta virt. eigenvalues -- 0.22684 0.23312 0.23723 0.24397 0.24954 Beta virt. eigenvalues -- 0.25695 0.26021 0.26312 0.27400 0.27723 Beta virt. eigenvalues -- 0.28324 0.28507 0.29453 0.29631 0.30043 Beta virt. eigenvalues -- 0.30364 0.31017 0.31349 0.32156 0.32641 Beta virt. eigenvalues -- 0.33442 0.34003 0.34446 0.34661 0.35063 Beta virt. eigenvalues -- 0.35752 0.36250 0.36634 0.37131 0.37363 Beta virt. eigenvalues -- 0.38102 0.38365 0.38917 0.39003 0.39614 Beta virt. eigenvalues -- 0.39785 0.40271 0.40735 0.41174 0.41778 Beta virt. eigenvalues -- 0.41942 0.42274 0.42822 0.43970 0.44085 Beta virt. eigenvalues -- 0.44376 0.44808 0.45324 0.45386 0.45842 Beta virt. eigenvalues -- 0.46140 0.46934 0.47651 0.47703 0.48476 Beta virt. eigenvalues -- 0.48765 0.49846 0.50791 0.50859 0.51456 Beta virt. eigenvalues -- 0.52132 0.52543 0.53001 0.54348 0.54424 Beta virt. eigenvalues -- 0.55784 0.56034 0.56403 0.57052 0.57551 Beta virt. eigenvalues -- 0.58254 0.58529 0.59058 0.59872 0.60720 Beta virt. eigenvalues -- 0.61879 0.62336 0.62903 0.63586 0.64165 Beta virt. eigenvalues -- 0.65216 0.66551 0.67093 0.67749 0.68730 Beta virt. eigenvalues -- 0.70047 0.70378 0.71029 0.72193 0.72543 Beta virt. eigenvalues -- 0.73632 0.73911 0.74444 0.75141 0.75343 Beta virt. eigenvalues -- 0.75901 0.76053 0.77845 0.78357 0.79034 Beta virt. eigenvalues -- 0.79531 0.79983 0.81011 0.81517 0.82115 Beta virt. eigenvalues -- 0.82558 0.82675 0.83658 0.84169 0.85284 Beta virt. eigenvalues -- 0.85614 0.86600 0.87195 0.87552 0.87934 Beta virt. eigenvalues -- 0.88836 0.89252 0.89742 0.90180 0.90614 Beta virt. eigenvalues -- 0.91860 0.92304 0.93031 0.93802 0.94147 Beta virt. eigenvalues -- 0.94557 0.94911 0.95976 0.96667 0.97423 Beta virt. eigenvalues -- 0.97651 0.98510 0.99377 0.99981 1.00380 Beta virt. eigenvalues -- 1.00488 1.01700 1.02326 1.02642 1.03376 Beta virt. eigenvalues -- 1.03830 1.04670 1.05328 1.05887 1.05924 Beta virt. eigenvalues -- 1.07429 1.07778 1.08137 1.08598 1.09401 Beta virt. eigenvalues -- 1.10368 1.10725 1.11297 1.11973 1.13001 Beta virt. eigenvalues -- 1.13766 1.14702 1.15123 1.15741 1.16477 Beta virt. eigenvalues -- 1.17310 1.17699 1.18136 1.19244 1.20852 Beta virt. eigenvalues -- 1.21414 1.21592 1.22188 1.23377 1.23976 Beta virt. eigenvalues -- 1.25362 1.26335 1.26701 1.27212 1.28376 Beta virt. eigenvalues -- 1.28855 1.29504 1.30161 1.31251 1.32672 Beta virt. eigenvalues -- 1.33629 1.34363 1.34901 1.36188 1.36578 Beta virt. eigenvalues -- 1.37291 1.38509 1.38855 1.40853 1.41039 Beta virt. eigenvalues -- 1.41411 1.42912 1.43558 1.43656 1.44705 Beta virt. eigenvalues -- 1.45313 1.46639 1.47646 1.48587 1.49455 Beta virt. eigenvalues -- 1.49860 1.50386 1.50883 1.51772 1.52352 Beta virt. eigenvalues -- 1.53156 1.53665 1.54535 1.55389 1.55634 Beta virt. eigenvalues -- 1.56342 1.57080 1.58233 1.58481 1.59523 Beta virt. eigenvalues -- 1.59991 1.60681 1.61222 1.61530 1.63354 Beta virt. eigenvalues -- 1.63550 1.63990 1.65025 1.65527 1.66144 Beta virt. eigenvalues -- 1.67533 1.68775 1.68998 1.69656 1.70771 Beta virt. eigenvalues -- 1.71885 1.72795 1.73709 1.74198 1.74767 Beta virt. eigenvalues -- 1.75908 1.76310 1.77781 1.78420 1.79727 Beta virt. eigenvalues -- 1.80617 1.80898 1.81229 1.82095 1.83542 Beta virt. eigenvalues -- 1.83775 1.84716 1.85369 1.87094 1.87449 Beta virt. eigenvalues -- 1.88266 1.89536 1.90164 1.91377 1.91796 Beta virt. eigenvalues -- 1.92889 1.94347 1.96322 1.98051 1.98235 Beta virt. eigenvalues -- 1.99445 2.00405 2.01212 2.02168 2.03219 Beta virt. eigenvalues -- 2.03960 2.04838 2.06279 2.07203 2.08880 Beta virt. eigenvalues -- 2.09161 2.10547 2.11175 2.12336 2.12997 Beta virt. eigenvalues -- 2.13908 2.14286 2.15565 2.17337 2.17692 Beta virt. eigenvalues -- 2.19294 2.19808 2.20328 2.21369 2.21835 Beta virt. eigenvalues -- 2.22799 2.25888 2.26706 2.27597 2.28593 Beta virt. eigenvalues -- 2.29849 2.30086 2.31114 2.33845 2.34727 Beta virt. eigenvalues -- 2.34861 2.37232 2.38009 2.40425 2.40819 Beta virt. eigenvalues -- 2.41723 2.43150 2.43498 2.44708 2.46011 Beta virt. eigenvalues -- 2.46433 2.49053 2.50302 2.51043 2.52552 Beta virt. eigenvalues -- 2.54501 2.56152 2.56387 2.59154 2.59840 Beta virt. eigenvalues -- 2.61395 2.63484 2.67038 2.69288 2.69738 Beta virt. eigenvalues -- 2.70458 2.72785 2.73687 2.75363 2.77281 Beta virt. eigenvalues -- 2.78503 2.80804 2.83007 2.84055 2.86176 Beta virt. eigenvalues -- 2.87834 2.88866 2.90319 2.93689 2.94894 Beta virt. eigenvalues -- 2.96722 2.97695 3.01316 3.02314 3.04132 Beta virt. eigenvalues -- 3.06036 3.10670 3.14054 3.17374 3.18090 Beta virt. eigenvalues -- 3.19110 3.20307 3.20859 3.24371 3.25916 Beta virt. eigenvalues -- 3.26455 3.28924 3.30869 3.32431 3.33454 Beta virt. eigenvalues -- 3.34299 3.35595 3.36645 3.37090 3.40191 Beta virt. eigenvalues -- 3.43300 3.44102 3.44139 3.45169 3.47392 Beta virt. eigenvalues -- 3.47943 3.48826 3.49635 3.50762 3.52256 Beta virt. eigenvalues -- 3.52689 3.53502 3.55007 3.55969 3.57394 Beta virt. eigenvalues -- 3.58511 3.59281 3.62174 3.62305 3.62651 Beta virt. eigenvalues -- 3.64369 3.66317 3.66424 3.68330 3.70756 Beta virt. eigenvalues -- 3.72014 3.73809 3.74269 3.74969 3.76608 Beta virt. eigenvalues -- 3.78369 3.81272 3.81873 3.82960 3.84245 Beta virt. eigenvalues -- 3.85037 3.86017 3.89617 3.89946 3.90792 Beta virt. eigenvalues -- 3.92658 3.94082 3.95882 3.97566 3.99144 Beta virt. eigenvalues -- 3.99483 4.01117 4.02930 4.03377 4.04593 Beta virt. eigenvalues -- 4.05758 4.06039 4.07836 4.08154 4.08878 Beta virt. eigenvalues -- 4.10730 4.11705 4.12858 4.15454 4.17369 Beta virt. eigenvalues -- 4.17432 4.18422 4.19812 4.21119 4.22236 Beta virt. eigenvalues -- 4.23897 4.27517 4.28836 4.29548 4.30045 Beta virt. eigenvalues -- 4.31034 4.35394 4.36206 4.37151 4.38366 Beta virt. eigenvalues -- 4.41168 4.41397 4.44095 4.45332 4.46432 Beta virt. eigenvalues -- 4.47741 4.48508 4.51027 4.51900 4.54034 Beta virt. eigenvalues -- 4.56118 4.57058 4.57836 4.58929 4.60506 Beta virt. eigenvalues -- 4.61733 4.62991 4.63575 4.64405 4.67129 Beta virt. eigenvalues -- 4.68489 4.69298 4.71195 4.73665 4.75407 Beta virt. eigenvalues -- 4.77498 4.78533 4.80833 4.82414 4.83601 Beta virt. eigenvalues -- 4.87446 4.88180 4.90508 4.91934 4.94259 Beta virt. eigenvalues -- 4.96254 4.97557 4.98846 4.99698 5.00520 Beta virt. eigenvalues -- 5.02154 5.03568 5.04307 5.08087 5.08692 Beta virt. eigenvalues -- 5.10599 5.11733 5.13266 5.15622 5.16543 Beta virt. eigenvalues -- 5.17767 5.19147 5.20513 5.21964 5.22748 Beta virt. eigenvalues -- 5.24548 5.25491 5.27971 5.29312 5.31147 Beta virt. eigenvalues -- 5.33751 5.35043 5.40762 5.40911 5.43142 Beta virt. eigenvalues -- 5.45244 5.47346 5.49667 5.51747 5.54351 Beta virt. eigenvalues -- 5.54632 5.58296 5.61055 5.65152 5.65609 Beta virt. eigenvalues -- 5.70492 5.78219 5.78496 5.80028 5.83369 Beta virt. eigenvalues -- 5.84516 5.87742 5.88878 5.90844 5.92013 Beta virt. eigenvalues -- 5.92860 5.98079 5.99024 6.04438 6.06571 Beta virt. eigenvalues -- 6.09346 6.15448 6.22498 6.25064 6.26427 Beta virt. eigenvalues -- 6.27200 6.29802 6.33477 6.37001 6.39941 Beta virt. eigenvalues -- 6.43749 6.44353 6.48583 6.50943 6.52298 Beta virt. eigenvalues -- 6.54126 6.55284 6.56913 6.59207 6.62382 Beta virt. eigenvalues -- 6.63685 6.66193 6.66793 6.70397 6.71404 Beta virt. eigenvalues -- 6.74820 6.81578 6.82175 6.83581 6.86434 Beta virt. eigenvalues -- 6.87551 6.91080 6.95738 6.96142 7.00271 Beta virt. eigenvalues -- 7.01500 7.03503 7.07565 7.08746 7.15172 Beta virt. eigenvalues -- 7.16454 7.18248 7.20684 7.22441 7.29096 Beta virt. eigenvalues -- 7.30914 7.38849 7.44256 7.48048 7.56384 Beta virt. eigenvalues -- 7.67148 7.78159 7.82040 7.94477 8.15494 Beta virt. eigenvalues -- 8.29969 8.35754 13.26357 14.62250 14.95852 Beta virt. eigenvalues -- 15.41438 17.22132 17.50225 17.60164 17.89802 Beta virt. eigenvalues -- 18.82255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350859 0.406373 -0.005444 0.001854 -0.011592 -0.002771 2 C 0.406373 6.270791 0.414725 0.422340 -0.265816 -0.118511 3 H -0.005444 0.414725 0.401955 -0.005760 -0.027246 -0.011130 4 H 0.001854 0.422340 -0.005760 0.365000 -0.034415 -0.025671 5 C -0.011592 -0.265816 -0.027246 -0.034415 5.771918 0.364856 6 H -0.002771 -0.118511 -0.011130 -0.025671 0.364856 0.519513 7 C 0.009603 0.085811 -0.013718 0.000335 -0.075222 -0.033964 8 H 0.006570 -0.046102 -0.024388 -0.004868 -0.080905 0.011730 9 H -0.018260 -0.024313 -0.007348 0.005090 0.002280 0.005579 10 C 0.000091 -0.034974 0.001908 0.001351 -0.005938 -0.015992 11 H -0.000532 -0.003668 0.000056 -0.000246 0.016272 0.005118 12 C 0.000892 -0.006461 0.000439 -0.000844 -0.024492 0.003235 13 H -0.000008 0.000710 0.000245 0.000064 0.005338 -0.000093 14 H 0.000167 -0.000921 -0.000103 -0.000090 0.006222 0.001553 15 H 0.000188 0.000440 0.000049 -0.000063 -0.002947 -0.000592 16 O -0.009082 0.050821 0.018138 0.016075 -0.180699 -0.071977 17 O 0.000193 -0.004927 -0.001636 0.000497 -0.083880 0.005919 18 H 0.000335 -0.003275 -0.000909 -0.000296 0.009402 0.009628 19 O 0.000028 0.001885 0.000129 -0.000356 0.006759 -0.019688 20 O 0.000268 -0.001491 -0.000094 -0.000101 -0.003377 0.005467 7 8 9 10 11 12 1 H 0.009603 0.006570 -0.018260 0.000091 -0.000532 0.000892 2 C 0.085811 -0.046102 -0.024313 -0.034974 -0.003668 -0.006461 3 H -0.013718 -0.024388 -0.007348 0.001908 0.000056 0.000439 4 H 0.000335 -0.004868 0.005090 0.001351 -0.000246 -0.000844 5 C -0.075222 -0.080905 0.002280 -0.005938 0.016272 -0.024492 6 H -0.033964 0.011730 0.005579 -0.015992 0.005118 0.003235 7 C 5.956802 0.331676 0.307741 -0.078381 -0.034178 0.041553 8 H 0.331676 0.543965 -0.093444 -0.004942 -0.025112 0.009462 9 H 0.307741 -0.093444 0.717246 -0.081683 0.051509 -0.099652 10 C -0.078381 -0.004942 -0.081683 5.908072 0.263736 -0.250776 11 H -0.034178 -0.025112 0.051509 0.263736 0.574597 -0.171749 12 C 0.041553 0.009462 -0.099652 -0.250776 -0.171749 6.330399 13 H 0.005238 -0.010182 0.005461 0.017105 0.010151 0.375517 14 H -0.025267 0.000782 -0.036246 -0.036922 -0.017079 0.412618 15 H -0.004758 0.003845 -0.010224 -0.059949 -0.038482 0.466940 16 O 0.076717 0.033514 0.000591 0.011741 0.018081 -0.006408 17 O 0.043822 -0.006135 0.002957 0.001039 -0.070873 0.003982 18 H -0.015237 0.001307 -0.001175 0.012597 0.003894 0.000241 19 O 0.019282 0.003859 -0.012211 -0.069694 -0.041380 0.071252 20 O -0.013676 -0.002448 -0.001430 -0.152544 0.080851 0.015816 13 14 15 16 17 18 1 H -0.000008 0.000167 0.000188 -0.009082 0.000193 0.000335 2 C 0.000710 -0.000921 0.000440 0.050821 -0.004927 -0.003275 3 H 0.000245 -0.000103 0.000049 0.018138 -0.001636 -0.000909 4 H 0.000064 -0.000090 -0.000063 0.016075 0.000497 -0.000296 5 C 0.005338 0.006222 -0.002947 -0.180699 -0.083880 0.009402 6 H -0.000093 0.001553 -0.000592 -0.071977 0.005919 0.009628 7 C 0.005238 -0.025267 -0.004758 0.076717 0.043822 -0.015237 8 H -0.010182 0.000782 0.003845 0.033514 -0.006135 0.001307 9 H 0.005461 -0.036246 -0.010224 0.000591 0.002957 -0.001175 10 C 0.017105 -0.036922 -0.059949 0.011741 0.001039 0.012597 11 H 0.010151 -0.017079 -0.038482 0.018081 -0.070873 0.003894 12 C 0.375517 0.412618 0.466940 -0.006408 0.003982 0.000241 13 H 0.363183 -0.007702 -0.010299 -0.000941 0.000058 -0.000116 14 H -0.007702 0.432229 -0.017457 -0.000742 -0.000026 0.000077 15 H -0.010299 -0.017457 0.395718 -0.000156 0.000932 -0.000041 16 O -0.000941 -0.000742 -0.000156 8.688627 -0.161142 0.013451 17 O 0.000058 -0.000026 0.000932 -0.161142 8.370593 0.170000 18 H -0.000116 0.000077 -0.000041 0.013451 0.170000 0.659180 19 O -0.002208 0.024880 0.005647 0.004660 -0.008363 0.000933 20 O -0.001817 0.008908 -0.008663 0.001690 -0.004138 -0.000258 19 20 1 H 0.000028 0.000268 2 C 0.001885 -0.001491 3 H 0.000129 -0.000094 4 H -0.000356 -0.000101 5 C 0.006759 -0.003377 6 H -0.019688 0.005467 7 C 0.019282 -0.013676 8 H 0.003859 -0.002448 9 H -0.012211 -0.001430 10 C -0.069694 -0.152544 11 H -0.041380 0.080851 12 C 0.071252 0.015816 13 H -0.002208 -0.001817 14 H 0.024880 0.008908 15 H 0.005647 -0.008663 16 O 0.004660 0.001690 17 O -0.008363 -0.004138 18 H 0.000933 -0.000258 19 O 8.492042 -0.245575 20 O -0.245575 8.719179 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000297 -0.000363 -0.001074 0.000495 -0.000240 0.000213 2 C -0.000363 0.025942 0.006560 -0.002872 -0.017669 -0.007038 3 H -0.001074 0.006560 0.002878 -0.000311 -0.004132 -0.001398 4 H 0.000495 -0.002872 -0.000311 -0.000332 0.001922 0.000710 5 C -0.000240 -0.017669 -0.004132 0.001922 0.020533 0.002779 6 H 0.000213 -0.007038 -0.001398 0.000710 0.002779 0.006147 7 C -0.000271 0.009846 0.000927 -0.000197 -0.009585 -0.006608 8 H -0.000361 0.003152 0.000113 0.000232 -0.003107 -0.001220 9 H 0.000915 -0.012465 -0.001312 -0.000400 0.008652 0.005781 10 C 0.000472 -0.005041 -0.001648 0.000463 -0.000434 0.002694 11 H 0.000037 -0.001629 0.000003 -0.000098 -0.002240 0.002457 12 C -0.000129 0.000450 -0.000329 0.000168 0.000483 -0.000957 13 H -0.000031 0.000027 0.000053 -0.000005 0.000115 -0.000034 14 H 0.000011 0.000178 -0.000054 0.000024 -0.000714 -0.000136 15 H 0.000014 0.000040 -0.000038 0.000017 0.000637 0.000030 16 O 0.000120 -0.002211 -0.000534 0.000150 0.001081 0.000666 17 O -0.000064 0.000563 -0.000060 0.000071 -0.000260 -0.000140 18 H 0.000002 0.000026 0.000005 0.000001 0.000006 -0.000010 19 O -0.000197 0.002324 0.000489 -0.000128 0.003539 -0.004820 20 O 0.000043 -0.000628 -0.000058 -0.000019 -0.003423 0.001540 7 8 9 10 11 12 1 H -0.000271 -0.000361 0.000915 0.000472 0.000037 -0.000129 2 C 0.009846 0.003152 -0.012465 -0.005041 -0.001629 0.000450 3 H 0.000927 0.000113 -0.001312 -0.001648 0.000003 -0.000329 4 H -0.000197 0.000232 -0.000400 0.000463 -0.000098 0.000168 5 C -0.009585 -0.003107 0.008652 -0.000434 -0.002240 0.000483 6 H -0.006608 -0.001220 0.005781 0.002694 0.002457 -0.000957 7 C 0.033372 -0.000710 -0.008951 -0.020232 -0.002491 -0.002262 8 H -0.000710 -0.000923 0.007348 0.001109 0.004309 -0.009145 9 H -0.008951 0.007348 -0.006912 -0.010095 -0.005173 0.019925 10 C -0.020232 0.001109 -0.010095 -0.058146 -0.002681 0.048131 11 H -0.002491 0.004309 -0.005173 -0.002681 -0.010770 0.027175 12 C -0.002262 -0.009145 0.019925 0.048131 0.027175 -0.042298 13 H 0.000033 0.000586 -0.001390 -0.010486 -0.003236 0.011666 14 H 0.002258 -0.000599 0.003275 0.008045 0.003167 -0.012633 15 H -0.002128 -0.001152 0.001504 0.016663 0.005132 -0.013543 16 O -0.000578 0.000006 0.000218 0.002569 -0.001363 0.001431 17 O 0.000364 -0.000560 0.000468 -0.001765 0.000033 -0.000667 18 H 0.000141 0.000011 -0.000020 -0.000004 -0.000139 0.000032 19 O 0.013938 0.001625 -0.003421 0.028481 -0.012639 -0.029540 20 O 0.001011 -0.000298 0.000355 -0.002036 0.003796 0.004141 13 14 15 16 17 18 1 H -0.000031 0.000011 0.000014 0.000120 -0.000064 0.000002 2 C 0.000027 0.000178 0.000040 -0.002211 0.000563 0.000026 3 H 0.000053 -0.000054 -0.000038 -0.000534 -0.000060 0.000005 4 H -0.000005 0.000024 0.000017 0.000150 0.000071 0.000001 5 C 0.000115 -0.000714 0.000637 0.001081 -0.000260 0.000006 6 H -0.000034 -0.000136 0.000030 0.000666 -0.000140 -0.000010 7 C 0.000033 0.002258 -0.002128 -0.000578 0.000364 0.000141 8 H 0.000586 -0.000599 -0.001152 0.000006 -0.000560 0.000011 9 H -0.001390 0.003275 0.001504 0.000218 0.000468 -0.000020 10 C -0.010486 0.008045 0.016663 0.002569 -0.001765 -0.000004 11 H -0.003236 0.003167 0.005132 -0.001363 0.000033 -0.000139 12 C 0.011666 -0.012633 -0.013543 0.001431 -0.000667 0.000032 13 H -0.002135 0.001598 0.002890 -0.000077 0.000033 0.000004 14 H 0.001598 0.000537 -0.003299 0.000120 -0.000067 0.000001 15 H 0.002890 -0.003299 -0.005667 0.000122 -0.000018 -0.000005 16 O -0.000077 0.000120 0.000122 -0.000890 0.001359 -0.000254 17 O 0.000033 -0.000067 -0.000018 0.001359 -0.001325 0.000441 18 H 0.000004 0.000001 -0.000005 -0.000254 0.000441 -0.000190 19 O 0.001172 0.001471 -0.009346 -0.001408 0.001849 -0.000014 20 O 0.000465 -0.002559 0.003924 -0.000194 -0.000396 -0.000032 19 20 1 H -0.000197 0.000043 2 C 0.002324 -0.000628 3 H 0.000489 -0.000058 4 H -0.000128 -0.000019 5 C 0.003539 -0.003423 6 H -0.004820 0.001540 7 C 0.013938 0.001011 8 H 0.001625 -0.000298 9 H -0.003421 0.000355 10 C 0.028481 -0.002036 11 H -0.012639 0.003796 12 C -0.029540 0.004141 13 H 0.001172 0.000465 14 H 0.001471 -0.002559 15 H -0.009346 0.003924 16 O -0.001408 -0.000194 17 O 0.001849 -0.000396 18 H -0.000014 -0.000032 19 O 0.442512 -0.153336 20 O -0.153336 0.861263 Mulliken charges and spin densities: 1 2 1 H 0.270269 -0.000111 2 C -1.143437 -0.000809 3 H 0.260132 0.000080 4 H 0.260103 -0.000107 5 C 0.613483 -0.002058 6 H 0.367792 0.000655 7 C -0.584180 0.007874 8 H 0.351815 0.000416 9 H 0.287530 -0.001696 10 C 0.574153 -0.003940 11 H 0.379036 0.003650 12 C -1.171965 0.002100 13 H 0.250295 0.001245 14 H 0.255121 0.000623 15 H 0.279873 -0.004224 16 O -0.502958 0.000335 17 O -0.258874 -0.000141 18 H 0.140259 0.000001 19 O -0.231879 0.282551 20 O -0.396568 0.713558 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.352933 -0.000948 5 C 0.981275 -0.001403 7 C 0.055166 0.006594 10 C 0.953189 -0.000290 12 C -0.386676 -0.000256 16 O -0.502958 0.000335 17 O -0.118614 -0.000140 19 O -0.231879 0.282551 20 O -0.396568 0.713558 Electronic spatial extent (au): = 1479.6790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8482 Y= -1.2753 Z= 0.6189 Tot= 2.3293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.9568 YY= -49.5815 ZZ= -56.8927 XY= 3.7920 XZ= -7.8455 YZ= -1.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1464 YY= 5.2288 ZZ= -2.0824 XY= 3.7920 XZ= -7.8455 YZ= -1.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7917 YYY= 28.8935 ZZZ= 0.3542 XYY= 13.0390 XXY= 0.6710 XXZ= 3.3771 XZZ= 2.9274 YZZ= -0.0220 YYZ= -3.7531 XYZ= -4.8225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1169.6623 YYYY= -355.5916 ZZZZ= -286.0698 XXXY= 27.4064 XXXZ= -16.3398 YYYX= 48.2380 YYYZ= 2.5520 ZZZX= 7.1717 ZZZY= -0.7860 XXYY= -241.6677 XXZZ= -253.1143 YYZZ= -120.6039 XXYZ= 2.6119 YYXZ= 3.0113 ZZXY= 1.5069 N-N= 4.934582242025D+02 E-N=-2.153846503475D+03 KE= 4.946872532780D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00320 0.00114 0.00107 2 C(13) -0.00002 -0.02584 -0.00922 -0.00862 3 H(1) 0.00003 0.14703 0.05246 0.04904 4 H(1) 0.00001 0.05642 0.02013 0.01882 5 C(13) 0.00032 0.35472 0.12657 0.11832 6 H(1) 0.00006 0.28593 0.10203 0.09538 7 C(13) 0.00009 0.09976 0.03560 0.03328 8 H(1) -0.00037 -1.63937 -0.58497 -0.54684 9 H(1) -0.00015 -0.67594 -0.24119 -0.22547 10 C(13) -0.00951 -10.69497 -3.81623 -3.56746 11 H(1) 0.00260 11.62285 4.14732 3.87697 12 C(13) 0.00559 6.28779 2.24364 2.09738 13 H(1) -0.00007 -0.32528 -0.11607 -0.10850 14 H(1) -0.00018 -0.81478 -0.29073 -0.27178 15 H(1) -0.00028 -1.27268 -0.45413 -0.42452 16 O(17) 0.00001 -0.00438 -0.00156 -0.00146 17 O(17) 0.00116 -0.70558 -0.25177 -0.23536 18 H(1) 0.00003 0.12613 0.04501 0.04207 19 O(17) 0.04030 -24.43021 -8.71731 -8.14904 20 O(17) 0.03853 -23.35515 -8.33370 -7.79044 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001488 -0.000246 -0.001242 2 Atom 0.001993 -0.000726 -0.001267 3 Atom 0.001122 -0.000414 -0.000708 4 Atom 0.001574 -0.000715 -0.000859 5 Atom 0.005158 -0.002858 -0.002300 6 Atom 0.009789 -0.004845 -0.004944 7 Atom 0.002243 -0.000560 -0.001683 8 Atom 0.000612 -0.001055 0.000443 9 Atom 0.000972 0.002448 -0.003419 10 Atom -0.002628 -0.007590 0.010218 11 Atom -0.002414 -0.009249 0.011664 12 Atom 0.003616 -0.010581 0.006965 13 Atom -0.002560 -0.002508 0.005068 14 Atom -0.004506 0.004221 0.000285 15 Atom -0.004159 -0.004358 0.008517 16 Atom 0.002472 -0.002136 -0.000335 17 Atom 0.002493 -0.001242 -0.001250 18 Atom 0.001828 -0.000619 -0.001209 19 Atom 0.456489 0.243468 -0.699957 20 Atom 0.888414 0.486114 -1.374528 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001634 -0.000256 0.000147 2 Atom -0.001250 0.000274 -0.000143 3 Atom -0.000908 0.000526 -0.000245 4 Atom -0.000553 -0.000053 0.000010 5 Atom -0.002181 0.002481 -0.001028 6 Atom -0.000760 -0.000926 -0.000199 7 Atom -0.005994 0.005222 -0.003504 8 Atom -0.001864 0.002906 -0.001867 9 Atom -0.005811 0.002382 -0.002858 10 Atom -0.003898 0.007290 -0.006718 11 Atom 0.000374 0.011775 0.003218 12 Atom 0.004596 -0.014562 -0.010191 13 Atom -0.000203 0.000847 -0.002978 14 Atom 0.002023 -0.001190 -0.006177 15 Atom 0.000928 -0.005853 -0.007174 16 Atom 0.000277 0.001709 0.001070 17 Atom 0.002209 0.002423 0.001012 18 Atom 0.001719 0.001187 0.000602 19 Atom 1.194356 -0.259732 -0.265296 20 Atom 2.214704 -0.560879 -0.501639 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.676 -0.241 -0.225 0.1413 0.0837 0.9864 1 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.5002 0.8538 -0.1441 Bcc 0.0025 1.331 0.475 0.444 0.8543 -0.5138 -0.0788 Baa -0.0013 -0.175 -0.062 -0.058 0.0546 0.3492 0.9354 2 C(13) Bbb -0.0012 -0.161 -0.057 -0.054 0.3676 0.8640 -0.3440 Bcc 0.0025 0.336 0.120 0.112 0.9284 -0.3627 0.0812 Baa -0.0008 -0.453 -0.162 -0.151 -0.1960 0.1374 0.9709 3 H(1) Bbb -0.0008 -0.445 -0.159 -0.149 0.4295 0.9021 -0.0410 Bcc 0.0017 0.899 0.321 0.300 0.8816 -0.4090 0.2358 Baa -0.0009 -0.459 -0.164 -0.153 0.0451 0.1034 0.9936 4 H(1) Bbb -0.0008 -0.449 -0.160 -0.150 0.2196 0.9693 -0.1109 Bcc 0.0017 0.908 0.324 0.303 0.9745 -0.2232 -0.0210 Baa -0.0037 -0.491 -0.175 -0.164 0.0598 0.8455 0.5306 5 C(13) Bbb -0.0029 -0.384 -0.137 -0.128 -0.3754 -0.4734 0.7968 Bcc 0.0065 0.874 0.312 0.292 0.9249 -0.2469 0.2891 Baa -0.0052 -2.772 -0.989 -0.925 0.0797 0.6178 0.7823 6 H(1) Bbb -0.0047 -2.502 -0.893 -0.835 0.0015 0.7847 -0.6199 Bcc 0.0099 5.274 1.882 1.759 0.9968 -0.0506 -0.0616 Baa -0.0056 -0.754 -0.269 -0.252 0.7099 0.4924 -0.5035 7 C(13) Bbb -0.0047 -0.626 -0.223 -0.209 0.0425 0.6837 0.7285 Bcc 0.0103 1.380 0.492 0.460 0.7030 -0.5386 0.4644 Baa -0.0024 -1.276 -0.455 -0.426 -0.5769 0.2714 0.7704 8 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.4953 0.8662 0.0657 Bcc 0.0047 2.483 0.886 0.828 0.6495 -0.4195 0.6342 Baa -0.0046 -2.444 -0.872 -0.815 -0.0247 0.3589 0.9331 9 H(1) Bbb -0.0041 -2.202 -0.786 -0.734 0.7760 0.5953 -0.2084 Bcc 0.0087 4.646 1.658 1.550 -0.6303 0.7189 -0.2932 Baa -0.0102 -1.375 -0.491 -0.459 0.2809 0.9370 0.2075 10 C(13) Bbb -0.0058 -0.778 -0.277 -0.259 0.8718 -0.1587 -0.4635 Bcc 0.0160 2.153 0.768 0.718 0.4014 -0.3111 0.8615 Baa -0.0106 -5.660 -2.020 -1.888 0.5161 0.7659 -0.3835 11 H(1) Bbb -0.0081 -4.297 -1.533 -1.433 0.7050 -0.6341 -0.3175 Bcc 0.0187 9.958 3.553 3.321 0.4864 0.1065 0.8672 Baa -0.0156 -2.092 -0.746 -0.698 0.1723 0.8511 0.4959 12 C(13) Bbb -0.0077 -1.040 -0.371 -0.347 0.7728 -0.4290 0.4677 Bcc 0.0233 3.132 1.117 1.045 -0.6108 -0.3026 0.7317 Baa -0.0035 -1.892 -0.675 -0.631 -0.0928 0.9382 0.3335 13 H(1) Bbb -0.0026 -1.408 -0.502 -0.470 0.9908 0.1202 -0.0624 Bcc 0.0062 3.299 1.177 1.101 0.0987 -0.3246 0.9407 Baa -0.0050 -2.655 -0.947 -0.886 0.9422 -0.3032 -0.1429 14 H(1) Bbb -0.0042 -2.219 -0.792 -0.740 0.2896 0.5216 0.8025 Bcc 0.0091 4.874 1.739 1.626 0.1688 0.7975 -0.5792 Baa -0.0084 -4.507 -1.608 -1.503 0.4951 0.7257 0.4777 15 H(1) Bbb -0.0051 -2.737 -0.977 -0.913 0.8121 -0.5819 0.0424 Bcc 0.0136 7.244 2.585 2.416 -0.3088 -0.3670 0.8775 Baa -0.0027 0.194 0.069 0.065 0.1115 0.8715 -0.4776 16 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.4512 0.4726 0.7570 Bcc 0.0034 -0.244 -0.087 -0.081 0.8854 0.1311 0.4459 Baa -0.0025 0.178 0.063 0.059 -0.5128 0.2473 0.8221 17 O(17) Bbb -0.0022 0.161 0.057 0.054 -0.2119 0.8915 -0.4004 Bcc 0.0047 -0.339 -0.121 -0.113 0.8319 0.3795 0.4048 Baa -0.0016 -0.864 -0.308 -0.288 -0.2939 -0.0689 0.9534 18 H(1) Bbb -0.0015 -0.803 -0.286 -0.268 -0.4374 0.8965 -0.0700 Bcc 0.0031 1.667 0.595 0.556 0.8499 0.4376 0.2936 Baa -0.8535 61.755 22.036 20.599 -0.6363 0.7430 0.2075 19 O(17) Bbb -0.7552 54.642 19.498 18.227 0.2563 -0.0501 0.9653 Bcc 1.6086 -116.398 -41.534 -38.826 0.7276 0.6674 -0.1586 Baa -1.5382 111.306 39.717 37.128 -0.6851 0.6975 -0.2099 20 O(17) Bbb -1.5011 108.620 38.758 36.232 -0.0223 0.2679 0.9632 Bcc 3.0394 -219.925 -78.475 -73.359 0.7281 0.6646 -0.1680 --------------------------------------------------------------------------------- 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 -0.000978905 0.002878066 -0.002670376 2 6 0.001276849 0.000366711 0.000067630 3 1 0.001725222 0.002035528 0.002742590 4 1 0.003416392 -0.001487193 -0.001710495 5 6 -0.002599806 0.002819297 -0.003505425 6 1 -0.000668394 -0.001758309 -0.002662813 7 6 0.000351944 0.000504752 -0.000012032 8 1 0.001020045 0.001111871 0.003376155 9 1 -0.000705700 0.003289069 -0.001476080 10 6 0.002290816 -0.000259389 0.005643220 11 1 0.000249205 -0.002969722 0.000657166 12 6 -0.001159131 0.000292168 0.000158493 13 1 0.000614328 0.000420874 0.004019457 14 1 -0.001137417 0.003629617 -0.000940761 15 1 -0.003575773 -0.001609370 0.000058775 16 8 0.013673206 0.007459978 0.002770608 17 8 -0.016576978 -0.005720556 0.006954017 18 1 0.006692979 -0.008773583 -0.004809805 19 8 0.010631609 0.012753136 -0.004870978 20 8 -0.014540490 -0.014982944 -0.003789346 ------------------------------------------------------------------- Cartesian Forces: Max 0.016576978 RMS 0.005339913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021165643 RMS 0.003898388 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 --- 0.00268 0.00380 0.00394 0.00465 0.00507 Eigenvalues --- 0.00612 0.01146 0.03175 0.03896 0.04193 Eigenvalues --- 0.04744 0.04925 0.05087 0.05565 0.05621 Eigenvalues --- 0.05693 0.05783 0.07478 0.07791 0.08950 Eigenvalues --- 0.12643 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16179 0.16578 Eigenvalues --- 0.19116 0.19531 0.22007 0.25000 0.25000 Eigenvalues --- 0.28729 0.29497 0.29597 0.30105 0.33805 Eigenvalues --- 0.33968 0.34007 0.34077 0.34114 0.34117 Eigenvalues --- 0.34215 0.34315 0.34337 0.34383 0.34767 Eigenvalues --- 0.37016 0.39410 0.52485 0.61437 RFO step: Lambda=-3.59818712D-03 EMin= 2.67998484D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03132517 RMS(Int)= 0.00082733 Iteration 2 RMS(Cart)= 0.00077142 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06969 -0.00403 0.00000 -0.01164 -0.01164 2.05805 R2 2.07138 -0.00377 0.00000 -0.01092 -0.01092 2.06046 R3 2.06802 -0.00407 0.00000 -0.01173 -0.01173 2.05629 R4 2.88978 -0.00677 0.00000 -0.02268 -0.02268 2.86710 R5 2.07318 -0.00324 0.00000 -0.00942 -0.00942 2.06376 R6 2.90572 -0.00685 0.00000 -0.02354 -0.02354 2.88219 R7 2.72363 -0.00932 0.00000 -0.02343 -0.02343 2.70020 R8 2.07384 -0.00369 0.00000 -0.01075 -0.01075 2.06309 R9 2.07660 -0.00366 0.00000 -0.01072 -0.01072 2.06589 R10 2.88775 -0.00712 0.00000 -0.02376 -0.02376 2.86398 R11 2.06055 -0.00302 0.00000 -0.00860 -0.00860 2.05195 R12 2.87754 -0.00675 0.00000 -0.02217 -0.02217 2.85537 R13 2.79988 -0.00961 0.00000 -0.02765 -0.02765 2.77223 R14 2.07134 -0.00406 0.00000 -0.01177 -0.01177 2.05957 R15 2.07201 -0.00386 0.00000 -0.01121 -0.01121 2.06080 R16 2.06765 -0.00388 0.00000 -0.01119 -0.01119 2.05646 R17 2.75822 -0.01765 0.00000 -0.04722 -0.04722 2.71100 R18 1.84138 -0.01202 0.00000 -0.02275 -0.02275 1.81863 R19 2.49821 -0.02117 0.00000 -0.03425 -0.03425 2.46396 A1 1.89154 0.00049 0.00000 0.00237 0.00236 1.89390 A2 1.89378 0.00048 0.00000 0.00351 0.00351 1.89729 A3 1.91527 -0.00032 0.00000 -0.00198 -0.00198 1.91329 A4 1.89333 0.00066 0.00000 0.00405 0.00404 1.89737 A5 1.93637 -0.00078 0.00000 -0.00507 -0.00508 1.93130 A6 1.93251 -0.00047 0.00000 -0.00254 -0.00254 1.92997 A7 1.92126 0.00035 0.00000 0.00207 0.00206 1.92331 A8 1.95089 -0.00105 0.00000 -0.00674 -0.00674 1.94414 A9 1.81000 0.00054 0.00000 0.00240 0.00239 1.81239 A10 1.93063 0.00018 0.00000 -0.00060 -0.00060 1.93003 A11 1.88768 -0.00002 0.00000 0.00398 0.00398 1.89166 A12 1.95914 0.00005 0.00000 -0.00058 -0.00058 1.95856 A13 1.88730 0.00040 0.00000 0.00212 0.00212 1.88942 A14 1.89640 0.00020 0.00000 -0.00077 -0.00077 1.89563 A15 2.03494 -0.00119 0.00000 -0.00634 -0.00635 2.02859 A16 1.86396 -0.00003 0.00000 0.00352 0.00351 1.86747 A17 1.89179 0.00032 0.00000 0.00163 0.00163 1.89342 A18 1.88254 0.00038 0.00000 0.00066 0.00065 1.88319 A19 1.95246 0.00027 0.00000 0.00069 0.00069 1.95315 A20 1.98346 -0.00089 0.00000 -0.00636 -0.00637 1.97709 A21 1.83200 0.00003 0.00000 -0.00108 -0.00108 1.83092 A22 1.94436 0.00023 0.00000 0.00139 0.00138 1.94575 A23 1.84291 0.00006 0.00000 0.00484 0.00483 1.84774 A24 1.89878 0.00036 0.00000 0.00129 0.00127 1.90005 A25 1.91517 -0.00044 0.00000 -0.00277 -0.00277 1.91240 A26 1.94034 -0.00076 0.00000 -0.00487 -0.00487 1.93547 A27 1.92383 -0.00050 0.00000 -0.00279 -0.00279 1.92104 A28 1.89350 0.00056 0.00000 0.00286 0.00285 1.89635 A29 1.89055 0.00053 0.00000 0.00371 0.00371 1.89427 A30 1.89946 0.00067 0.00000 0.00421 0.00420 1.90366 A31 1.89803 -0.00242 0.00000 -0.00953 -0.00953 1.88850 A32 1.74968 -0.00070 0.00000 -0.00429 -0.00429 1.74539 A33 1.95948 -0.00378 0.00000 -0.01491 -0.01491 1.94458 D1 -1.06308 0.00016 0.00000 0.00240 0.00240 -1.06068 D2 1.08980 -0.00009 0.00000 -0.00160 -0.00160 1.08820 D3 -3.07908 -0.00026 0.00000 -0.00437 -0.00437 -3.08345 D4 3.13035 0.00026 0.00000 0.00393 0.00393 3.13428 D5 -0.99996 0.00000 0.00000 -0.00007 -0.00007 -1.00003 D6 1.11434 -0.00016 0.00000 -0.00283 -0.00284 1.11150 D7 1.02703 0.00025 0.00000 0.00389 0.00389 1.03093 D8 -3.10328 0.00000 0.00000 -0.00011 -0.00011 -3.10339 D9 -0.98898 -0.00017 0.00000 -0.00287 -0.00288 -0.99185 D10 1.26277 0.00020 0.00000 0.00346 0.00346 1.26623 D11 -0.75421 -0.00008 0.00000 -0.00141 -0.00140 -0.75561 D12 -2.88484 0.00010 0.00000 0.00284 0.00284 -2.88200 D13 -2.87286 0.00003 0.00000 0.00092 0.00093 -2.87193 D14 1.39335 -0.00025 0.00000 -0.00394 -0.00394 1.38942 D15 -0.73728 -0.00006 0.00000 0.00031 0.00031 -0.73697 D16 -0.76265 0.00017 0.00000 0.00520 0.00520 -0.75745 D17 -2.77962 -0.00011 0.00000 0.00034 0.00034 -2.77929 D18 1.37293 0.00007 0.00000 0.00459 0.00458 1.37751 D19 2.91164 0.00049 0.00000 0.00213 0.00214 2.91378 D20 0.87197 -0.00017 0.00000 -0.00315 -0.00316 0.86881 D21 -1.26280 -0.00041 0.00000 -0.00478 -0.00479 -1.26758 D22 -0.84822 -0.00024 0.00000 -0.00874 -0.00874 -0.85696 D23 -3.06876 -0.00005 0.00000 -0.00593 -0.00592 -3.07468 D24 1.14180 -0.00002 0.00000 -0.00333 -0.00333 1.13847 D25 1.28501 -0.00030 0.00000 -0.00912 -0.00912 1.27589 D26 -0.93552 -0.00011 0.00000 -0.00631 -0.00631 -0.94183 D27 -3.00815 -0.00008 0.00000 -0.00371 -0.00371 -3.01186 D28 -2.98609 0.00003 0.00000 -0.00382 -0.00382 -2.98991 D29 1.07656 0.00022 0.00000 -0.00100 -0.00100 1.07556 D30 -0.99607 0.00024 0.00000 0.00159 0.00159 -0.99448 D31 1.16036 -0.00002 0.00000 -0.00067 -0.00067 1.15969 D32 -0.93430 0.00006 0.00000 0.00068 0.00068 -0.93362 D33 -3.04217 0.00005 0.00000 0.00046 0.00046 -3.04171 D34 -1.06438 0.00014 0.00000 0.00247 0.00247 -1.06191 D35 3.12414 0.00022 0.00000 0.00382 0.00382 3.12796 D36 1.01628 0.00021 0.00000 0.00360 0.00360 1.01988 D37 -3.08889 -0.00028 0.00000 -0.00498 -0.00498 -3.09387 D38 1.09963 -0.00019 0.00000 -0.00362 -0.00363 1.09601 D39 -1.00823 -0.00021 0.00000 -0.00385 -0.00385 -1.01208 D40 -2.84614 -0.00048 0.00000 -0.01219 -0.01219 -2.85834 D41 -0.78054 -0.00013 0.00000 -0.00971 -0.00971 -0.79025 D42 1.30827 0.00036 0.00000 -0.00474 -0.00474 1.30354 D43 -2.01519 0.00085 0.00000 0.09845 0.09845 -1.91674 Item Value Threshold Converged? Maximum Force 0.021166 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.126517 0.001800 NO RMS Displacement 0.031355 0.001200 NO Predicted change in Energy=-1.834603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.086932 -1.974294 1.391669 2 6 0 -2.461353 -1.232945 0.687192 3 1 0 -2.805080 -1.749806 -0.209227 4 1 0 -3.306739 -0.717905 1.138978 5 6 0 -1.357159 -0.249394 0.347658 6 1 0 -1.023759 0.269144 1.249120 7 6 0 -0.184156 -0.944197 -0.336087 8 1 0 -0.487482 -1.208195 -1.351073 9 1 0 0.021478 -1.880347 0.189714 10 6 0 1.109298 -0.157832 -0.410317 11 1 0 0.950501 0.848791 -0.785223 12 6 0 2.197591 -0.869643 -1.179763 13 1 0 1.912044 -0.947393 -2.228689 14 1 0 2.358514 -1.874070 -0.786720 15 1 0 3.128194 -0.309234 -1.115232 16 8 0 -1.996146 0.699924 -0.508030 17 8 0 -1.131097 1.836582 -0.641329 18 1 0 -1.632692 2.487981 -0.141079 19 8 0 1.537628 -0.003536 0.984249 20 8 0 2.440402 0.929526 1.104559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089072 0.000000 3 H 1.768898 1.090349 0.000000 4 H 1.769264 1.088142 1.770349 0.000000 5 C 2.144250 1.517202 2.158202 2.155586 0.000000 6 H 2.486699 2.153767 3.062032 2.489658 1.092095 7 C 2.768898 2.513186 2.744876 3.460859 1.525187 8 H 3.266157 2.837483 2.639776 3.793277 2.135726 9 H 2.428768 2.613631 2.857556 3.650945 2.141400 10 C 4.094213 3.887152 4.230506 4.713320 2.581922 11 H 4.683446 4.259388 4.603137 4.927594 2.795483 12 C 5.117583 5.032224 5.171397 5.974716 3.918415 13 H 5.491205 5.264077 5.193588 6.215266 4.220480 14 H 4.951506 5.080805 5.197273 6.094270 4.211011 15 H 6.021172 5.945167 6.172507 6.830581 4.718264 16 O 3.281546 2.319689 2.597082 2.537820 1.428884 17 O 4.423740 3.599520 3.981345 3.798462 2.319589 18 H 4.739995 3.901027 4.397497 3.836494 2.794281 19 O 4.145758 4.194227 4.830420 4.899199 2.974136 20 O 5.386219 5.373796 6.034894 5.978699 4.047743 6 7 8 9 10 6 H 0.000000 7 C 2.165644 0.000000 8 H 3.038278 1.091741 0.000000 9 H 2.614417 1.093220 1.756375 0.000000 10 C 2.736051 1.515554 2.130257 2.123782 0.000000 11 H 2.893483 2.168865 2.572776 3.043318 1.085845 12 C 4.192065 2.527858 2.711749 2.762691 1.510994 13 H 4.711057 2.824182 2.568258 3.208320 2.138757 14 H 4.491969 2.744614 2.976840 2.532825 2.155851 15 H 4.812837 3.461489 3.733211 3.717925 2.143774 16 O 2.053944 2.452755 2.574434 3.348948 3.223209 17 O 2.458084 2.953405 3.191966 3.979274 3.008392 18 H 2.688251 3.730434 4.054296 4.682734 3.819860 19 O 2.589443 2.364883 3.317530 2.540160 1.467000 20 O 3.529506 3.531941 4.378640 3.818838 2.291077 11 12 13 14 15 11 H 0.000000 12 C 2.159609 0.000000 13 H 2.496885 1.089875 0.000000 14 H 3.065367 1.090529 1.771254 0.000000 15 H 2.488428 1.088230 1.768065 1.774553 0.000000 16 O 2.963398 4.527935 4.576928 5.066180 5.257942 17 O 2.308569 4.323625 4.419381 5.095828 4.792773 18 H 3.126461 5.198421 5.359577 5.947611 5.607087 19 O 2.049929 2.422528 3.369573 2.703532 2.651636 20 O 2.407820 2.917892 3.861674 3.382868 2.633450 16 17 18 19 20 16 O 0.000000 17 O 1.434597 0.000000 18 H 1.861156 0.962377 0.000000 19 O 3.899911 3.626380 4.186282 0.000000 20 O 4.726111 4.077559 4.535471 1.303872 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 2.086893 -1.965297 -1.402484 2 6 0 2.459452 -1.225292 -0.695611 3 1 0 2.803519 -1.744100 0.199552 4 1 0 3.304192 -0.707384 -1.145320 5 6 0 1.353200 -0.244774 -0.354008 6 1 0 1.019460 0.275745 -1.254202 7 6 0 0.181017 -0.943722 0.326913 8 1 0 0.484131 -1.210086 1.341344 9 1 0 -0.022516 -1.878730 -0.201730 10 6 0 -1.113946 -0.159974 0.402512 11 1 0 -0.957277 0.845855 0.780431 12 6 0 -2.201447 -0.876020 1.169143 13 1 0 -1.916480 -0.956267 2.218039 14 1 0 -2.360234 -1.879605 0.773092 15 1 0 -3.133043 -0.317153 1.105582 16 8 0 1.989833 0.703253 0.504860 17 8 0 1.122584 1.837915 0.640836 18 1 0 1.623314 2.491685 0.142817 19 8 0 -1.541598 -0.002448 -0.991901 20 8 0 -2.446020 0.929283 -1.110146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2475237 0.9724605 0.8838095 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 498.8294882218 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 = 498.8179147987 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003453 0.000524 -0.000260 Ang= -0.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865008018 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000364821 -0.000140654 -0.000021885 2 6 0.000201952 -0.000554509 0.001193309 3 1 -0.000006981 -0.000018282 -0.000012409 4 1 -0.000220823 -0.000226014 0.000027751 5 6 -0.003449808 -0.000579700 -0.002105923 6 1 0.000136022 0.000042809 0.000407842 7 6 0.000082642 -0.000097483 -0.000738822 8 1 -0.000306693 -0.000171216 0.000170110 9 1 0.000136666 -0.000064879 -0.000178752 10 6 0.000254472 -0.001470955 0.003072832 11 1 0.000079616 -0.000272108 -0.000122490 12 6 0.000450145 0.000092581 -0.000667973 13 1 0.000156993 -0.000076705 0.000045852 14 1 0.000037801 -0.000081374 -0.000057497 15 1 0.000154313 -0.000191043 -0.000223972 16 8 0.006065508 0.002439151 0.000545832 17 8 -0.006318008 -0.001841978 0.000636804 18 1 0.001806499 0.001372107 -0.000599819 19 8 0.003339388 0.004602089 -0.002877023 20 8 -0.002234884 -0.002761835 0.001506231 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318008 RMS 0.001732009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006125776 RMS 0.001124271 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= -1.82D-03 DEPred=-1.83D-03 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2147D-01 Trust test= 9.92D-01 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00380 0.00393 0.00465 0.00515 Eigenvalues --- 0.00612 0.01145 0.03209 0.03921 0.04219 Eigenvalues --- 0.04768 0.04968 0.05144 0.05604 0.05663 Eigenvalues --- 0.05720 0.05814 0.07425 0.07735 0.08882 Eigenvalues --- 0.12597 0.15668 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16107 0.16151 0.16503 Eigenvalues --- 0.19025 0.19433 0.21960 0.23860 0.25060 Eigenvalues --- 0.28901 0.29534 0.29899 0.31114 0.33825 Eigenvalues --- 0.33971 0.33992 0.34083 0.34114 0.34152 Eigenvalues --- 0.34230 0.34303 0.34333 0.34741 0.35481 Eigenvalues --- 0.37029 0.40739 0.52648 0.58709 RFO step: Lambda=-5.59557528D-04 EMin= 2.67895822D-03 Quartic linear search produced a step of -0.00584. Iteration 1 RMS(Cart)= 0.02546267 RMS(Int)= 0.00024565 Iteration 2 RMS(Cart)= 0.00032965 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00004 0.00007 -0.00200 -0.00193 2.05612 R2 2.06046 0.00002 0.00006 -0.00169 -0.00163 2.05883 R3 2.05629 0.00008 0.00007 -0.00167 -0.00160 2.05469 R4 2.86710 0.00116 0.00013 0.00025 0.00039 2.86748 R5 2.06376 0.00040 0.00005 -0.00035 -0.00030 2.06346 R6 2.88219 0.00191 0.00014 0.00281 0.00295 2.88513 R7 2.70020 0.00026 0.00014 -0.00310 -0.00297 2.69723 R8 2.06309 -0.00003 0.00006 -0.00182 -0.00176 2.06134 R9 2.06589 0.00000 0.00006 -0.00174 -0.00167 2.06421 R10 2.86398 0.00179 0.00014 0.00219 0.00233 2.86632 R11 2.05195 -0.00022 0.00005 -0.00201 -0.00196 2.04999 R12 2.85537 0.00116 0.00013 0.00025 0.00037 2.85574 R13 2.77223 -0.00079 0.00016 -0.00671 -0.00655 2.76568 R14 2.05957 -0.00008 0.00007 -0.00212 -0.00206 2.05751 R15 2.06080 0.00006 0.00007 -0.00163 -0.00156 2.05924 R16 2.05646 0.00002 0.00007 -0.00174 -0.00167 2.05478 R17 2.71100 -0.00310 0.00028 -0.01589 -0.01561 2.69538 R18 1.81863 -0.00032 0.00013 -0.00427 -0.00414 1.81449 R19 2.46396 -0.00339 0.00020 -0.01098 -0.01078 2.45319 A1 1.89390 -0.00020 -0.00001 -0.00110 -0.00111 1.89279 A2 1.89729 -0.00036 -0.00002 -0.00084 -0.00087 1.89643 A3 1.91329 0.00051 0.00001 0.00316 0.00317 1.91646 A4 1.89737 -0.00016 -0.00002 -0.00094 -0.00096 1.89641 A5 1.93130 -0.00017 0.00003 -0.00231 -0.00228 1.92902 A6 1.92997 0.00036 0.00001 0.00195 0.00196 1.93193 A7 1.92331 -0.00009 -0.00001 -0.00564 -0.00568 1.91764 A8 1.94414 -0.00060 0.00004 -0.00309 -0.00309 1.94105 A9 1.81239 0.00028 -0.00001 0.00514 0.00513 1.81752 A10 1.93003 0.00001 0.00000 -0.00319 -0.00321 1.92682 A11 1.89166 -0.00033 -0.00002 -0.00106 -0.00107 1.89059 A12 1.95856 0.00074 0.00000 0.00820 0.00820 1.96676 A13 1.88942 -0.00081 -0.00001 -0.00185 -0.00191 1.88752 A14 1.89563 -0.00049 0.00000 -0.00326 -0.00325 1.89238 A15 2.02859 0.00209 0.00004 0.00961 0.00964 2.03822 A16 1.86747 0.00022 -0.00002 -0.00290 -0.00293 1.86454 A17 1.89342 -0.00025 -0.00001 0.00294 0.00291 1.89633 A18 1.88319 -0.00086 0.00000 -0.00546 -0.00544 1.87775 A19 1.95315 -0.00007 0.00000 -0.00279 -0.00280 1.95035 A20 1.97709 -0.00038 0.00004 -0.00171 -0.00170 1.97539 A21 1.83092 0.00075 0.00001 0.00764 0.00765 1.83857 A22 1.94575 0.00003 -0.00001 -0.00374 -0.00375 1.94199 A23 1.84774 -0.00028 -0.00003 -0.00146 -0.00147 1.84626 A24 1.90005 0.00000 -0.00001 0.00304 0.00303 1.90308 A25 1.91240 0.00013 0.00002 0.00018 0.00019 1.91259 A26 1.93547 0.00000 0.00003 -0.00090 -0.00087 1.93459 A27 1.92104 0.00044 0.00002 0.00258 0.00259 1.92364 A28 1.89635 -0.00013 -0.00002 -0.00092 -0.00094 1.89541 A29 1.89427 -0.00026 -0.00002 -0.00083 -0.00086 1.89341 A30 1.90366 -0.00019 -0.00002 -0.00014 -0.00017 1.90349 A31 1.88850 0.00613 0.00006 0.02276 0.02282 1.91132 A32 1.74539 0.00423 0.00003 0.02546 0.02549 1.77088 A33 1.94458 0.00457 0.00009 0.01572 0.01580 1.96038 D1 -1.06068 0.00003 -0.00001 0.00412 0.00409 -1.05659 D2 1.08820 -0.00044 0.00001 -0.00611 -0.00609 1.08211 D3 -3.08345 0.00030 0.00003 0.00518 0.00520 -3.07825 D4 3.13428 0.00006 -0.00002 0.00490 0.00487 3.13915 D5 -1.00003 -0.00041 0.00000 -0.00532 -0.00531 -1.00534 D6 1.11150 0.00033 0.00002 0.00596 0.00598 1.11748 D7 1.03093 0.00014 -0.00002 0.00631 0.00628 1.03721 D8 -3.10339 -0.00033 0.00000 -0.00391 -0.00390 -3.10728 D9 -0.99185 0.00041 0.00002 0.00737 0.00739 -0.98446 D10 1.26623 0.00006 -0.00002 0.01870 0.01868 1.28491 D11 -0.75561 0.00050 0.00001 0.02485 0.02485 -0.73077 D12 -2.88200 0.00056 -0.00002 0.02786 0.02784 -2.85416 D13 -2.87193 -0.00047 -0.00001 0.00704 0.00704 -2.86489 D14 1.38942 -0.00002 0.00002 0.01318 0.01320 1.40262 D15 -0.73697 0.00003 0.00000 0.01619 0.01620 -0.72077 D16 -0.75745 -0.00037 -0.00003 0.00906 0.00903 -0.74842 D17 -2.77929 0.00007 0.00000 0.01520 0.01519 -2.76410 D18 1.37751 0.00012 -0.00003 0.01821 0.01818 1.39569 D19 2.91378 -0.00026 -0.00001 -0.02612 -0.02615 2.88763 D20 0.86881 -0.00015 0.00002 -0.02175 -0.02174 0.84708 D21 -1.26758 -0.00042 0.00003 -0.02235 -0.02230 -1.28988 D22 -0.85696 -0.00023 0.00005 -0.02211 -0.02207 -0.87903 D23 -3.07468 0.00011 0.00003 -0.01323 -0.01321 -3.08789 D24 1.13847 -0.00017 0.00002 -0.02085 -0.02085 1.11762 D25 1.27589 -0.00003 0.00005 -0.01544 -0.01538 1.26052 D26 -0.94183 0.00031 0.00004 -0.00656 -0.00651 -0.94834 D27 -3.01186 0.00004 0.00002 -0.01419 -0.01416 -3.02602 D28 -2.98991 -0.00035 0.00002 -0.02020 -0.02017 -3.01008 D29 1.07556 -0.00001 0.00001 -0.01131 -0.01131 1.06425 D30 -0.99448 -0.00029 -0.00001 -0.01894 -0.01895 -1.01343 D31 1.15969 -0.00040 0.00000 -0.00762 -0.00762 1.15208 D32 -0.93362 -0.00032 0.00000 -0.00602 -0.00602 -0.93964 D33 -3.04171 -0.00037 0.00000 -0.00696 -0.00696 -3.04867 D34 -1.06191 -0.00002 -0.00001 0.00073 0.00071 -1.06120 D35 3.12796 0.00006 -0.00002 0.00233 0.00231 3.13027 D36 1.01988 0.00001 -0.00002 0.00139 0.00137 1.02124 D37 -3.09387 0.00030 0.00003 0.00281 0.00284 -3.09103 D38 1.09601 0.00038 0.00002 0.00441 0.00443 1.10044 D39 -1.01208 0.00033 0.00002 0.00347 0.00349 -1.00859 D40 -2.85834 -0.00009 0.00007 -0.00493 -0.00485 -2.86319 D41 -0.79025 0.00006 0.00006 -0.00519 -0.00513 -0.79538 D42 1.30354 -0.00007 0.00003 -0.00881 -0.00880 1.29474 D43 -1.91674 0.00000 -0.00057 0.01651 0.01593 -1.90081 Item Value Threshold Converged? Maximum Force 0.006126 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.118251 0.001800 NO RMS Displacement 0.025390 0.001200 NO Predicted change in Energy=-2.824833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.064955 -1.971756 1.391305 2 6 0 -2.450036 -1.234391 0.689979 3 1 0 -2.795424 -1.754966 -0.202596 4 1 0 -3.296951 -0.728539 1.147214 5 6 0 -1.358560 -0.240903 0.337586 6 1 0 -1.022225 0.276118 1.238639 7 6 0 -0.183265 -0.932010 -0.349442 8 1 0 -0.486379 -1.187872 -1.365575 9 1 0 0.014256 -1.873405 0.168200 10 6 0 1.121394 -0.160910 -0.412047 11 1 0 0.976822 0.843075 -0.796648 12 6 0 2.206337 -0.888137 -1.172140 13 1 0 1.925371 -0.969505 -2.220899 14 1 0 2.353643 -1.891334 -0.772958 15 1 0 3.142762 -0.339254 -1.107701 16 8 0 -2.009883 0.707426 -0.507207 17 8 0 -1.193673 1.869998 -0.636284 18 1 0 -1.692783 2.511331 -0.124872 19 8 0 1.541610 0.002839 0.980266 20 8 0 2.454992 0.915349 1.115552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088050 0.000000 3 H 1.766665 1.089487 0.000000 4 H 1.767196 1.087296 1.768352 0.000000 5 C 2.145966 1.517406 2.156099 2.156536 0.000000 6 H 2.482645 2.149723 3.057237 2.488387 1.091938 7 C 2.766230 2.511988 2.742662 3.460696 1.526746 8 H 3.272119 2.843135 2.646847 3.797947 2.134996 9 H 2.414286 2.598717 2.836515 3.637757 2.139715 10 C 4.084612 3.888694 4.233951 4.719668 2.592010 11 H 4.686450 4.274258 4.618717 4.951131 2.813450 12 C 5.097981 5.026847 5.168077 5.974199 3.925134 13 H 5.474964 5.261898 5.193881 6.218914 4.226217 14 H 4.920824 5.064296 5.182354 6.080161 4.211613 15 H 6.002533 5.942417 6.171345 6.834185 4.728681 16 O 3.284113 2.323283 2.602544 2.540797 1.427314 17 O 4.430499 3.602035 3.986735 3.789068 2.330560 18 H 4.747143 3.907410 4.407170 3.832534 2.810758 19 O 4.132225 4.189062 4.826893 4.896371 2.980508 20 O 5.370413 5.372318 6.036138 5.982326 4.060213 6 7 8 9 10 6 H 0.000000 7 C 2.164586 0.000000 8 H 3.035182 1.090812 0.000000 9 H 2.615451 1.092334 1.753014 0.000000 10 C 2.740595 1.516789 2.132792 2.120161 0.000000 11 H 2.908612 2.167192 2.566979 3.039199 1.084806 12 C 4.194158 2.527638 2.716244 2.751815 1.511193 13 H 4.712569 2.819593 2.568230 3.190171 2.138259 14 H 4.487857 2.745099 2.985261 2.521672 2.154777 15 H 4.819867 3.462480 3.735950 3.710673 2.145150 16 O 2.051701 2.459508 2.578762 3.348732 3.250840 17 O 2.466817 2.992399 3.222220 4.014892 3.087783 18 H 2.702774 3.766388 4.083976 4.714423 3.891392 19 O 2.591271 2.370075 3.321671 2.551970 1.463533 20 O 3.537628 3.538268 4.385339 3.825156 2.295730 11 12 13 14 15 11 H 0.000000 12 C 2.156339 0.000000 13 H 2.492727 1.088788 0.000000 14 H 3.061567 1.089702 1.769101 0.000000 15 H 2.487157 1.087344 1.765919 1.773053 0.000000 16 O 3.003762 4.556805 4.608152 5.085720 5.292059 17 O 2.406520 4.410728 4.505799 5.172016 4.889550 18 H 3.218874 5.277906 5.440643 6.014735 5.698621 19 O 2.045092 2.422509 3.367519 2.705750 2.653360 20 O 2.417999 2.923684 3.868473 3.384408 2.643844 16 17 18 19 20 16 O 0.000000 17 O 1.426336 0.000000 18 H 1.871044 0.960188 0.000000 19 O 3.914348 3.685280 4.239712 0.000000 20 O 4.755176 4.158491 4.614093 1.298170 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 2.026638 -1.989657 -1.419085 2 6 0 2.423484 -1.262726 -0.713438 3 1 0 2.764799 -1.794527 0.174072 4 1 0 3.275517 -0.764500 -1.169536 5 6 0 1.346172 -0.257797 -0.350068 6 1 0 1.013837 0.270396 -1.246111 7 6 0 0.164079 -0.938722 0.335462 8 1 0 0.466965 -1.206228 1.348661 9 1 0 -0.047321 -1.873502 -0.188647 10 6 0 -1.130197 -0.151175 0.408053 11 1 0 -0.971335 0.847888 0.799767 12 6 0 -2.222192 -0.869949 1.166085 13 1 0 -1.939073 -0.962940 2.213299 14 1 0 -2.383822 -1.868078 0.759806 15 1 0 -3.151562 -0.308429 1.108783 16 8 0 2.012435 0.675512 0.499786 17 8 0 1.211883 1.847613 0.640247 18 1 0 1.717744 2.486251 0.132107 19 8 0 -1.552538 0.028612 -0.981635 20 8 0 -2.454338 0.953956 -1.107108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2301071 0.9632576 0.8731423 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 497.6867575495 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 = 497.6752053345 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001206 -0.002298 0.007577 Ang= -0.92 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) = -497.865157488 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 0.000224153 -0.000357953 0.000334371 2 6 -0.000104221 0.000026948 -0.000035831 3 1 -0.000384577 -0.000424379 -0.000494296 4 1 -0.000533654 0.000242692 0.000184830 5 6 -0.000380024 0.000838546 0.000438336 6 1 0.000377685 0.000350479 0.000529857 7 6 0.000383440 -0.000046831 0.000235640 8 1 0.000037223 -0.000004947 -0.000589846 9 1 -0.000016825 -0.000661656 0.000197082 10 6 -0.000557465 0.000344475 0.000906037 11 1 -0.000447494 0.001391049 -0.000696184 12 6 0.000160095 0.000032301 -0.000315185 13 1 -0.000090778 -0.000095979 -0.000601500 14 1 0.000144445 -0.000575099 0.000197697 15 1 0.000561157 0.000229979 -0.000002245 16 8 0.000188204 0.000685499 -0.000475159 17 8 0.001818829 -0.002730777 -0.001231793 18 1 -0.001129866 0.000955933 0.001354519 19 8 -0.001005792 -0.000931034 0.000077508 20 8 0.000755467 0.000730754 -0.000013839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730777 RMS 0.000695610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003344074 RMS 0.000696414 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-04 DEPred=-2.82D-04 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.0882D-01 3.0239D-01 Trust test= 5.29D-01 RLast= 1.01D-01 DXMaxT set to 4.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00379 0.00395 0.00465 0.00492 Eigenvalues --- 0.00611 0.01264 0.03224 0.03885 0.04368 Eigenvalues --- 0.04787 0.04835 0.05086 0.05602 0.05658 Eigenvalues --- 0.05701 0.05803 0.07439 0.07711 0.08981 Eigenvalues --- 0.12694 0.14287 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16040 0.16523 0.17017 Eigenvalues --- 0.19147 0.19786 0.22145 0.24138 0.27758 Eigenvalues --- 0.28877 0.29598 0.29754 0.30705 0.33831 Eigenvalues --- 0.33977 0.34019 0.34086 0.34116 0.34186 Eigenvalues --- 0.34263 0.34326 0.34430 0.34902 0.36713 Eigenvalues --- 0.37388 0.41926 0.53961 0.58742 RFO step: Lambda=-1.83185362D-04 EMin= 2.83906698D-03 Quartic linear search produced a step of -0.31719. Iteration 1 RMS(Cart)= 0.04084052 RMS(Int)= 0.00069129 Iteration 2 RMS(Cart)= 0.00080551 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 0.00054 0.00061 -0.00024 0.00037 2.05649 R2 2.05883 0.00073 0.00052 0.00034 0.00086 2.05969 R3 2.05469 0.00061 0.00051 0.00011 0.00061 2.05531 R4 2.86748 0.00091 -0.00012 0.00217 0.00205 2.86953 R5 2.06346 0.00072 0.00009 0.00118 0.00127 2.06474 R6 2.88513 0.00003 -0.00093 0.00178 0.00085 2.88598 R7 2.69723 -0.00092 0.00094 -0.00359 -0.00265 2.69458 R8 2.06134 0.00054 0.00056 -0.00011 0.00045 2.06179 R9 2.06421 0.00066 0.00053 0.00019 0.00072 2.06493 R10 2.86632 0.00018 -0.00074 0.00173 0.00099 2.86731 R11 2.04999 0.00159 0.00062 0.00179 0.00241 2.05240 R12 2.85574 0.00112 -0.00012 0.00260 0.00248 2.85822 R13 2.76568 -0.00003 0.00208 -0.00438 -0.00231 2.76337 R14 2.05751 0.00061 0.00065 -0.00017 0.00048 2.05799 R15 2.05924 0.00062 0.00050 0.00017 0.00067 2.05990 R16 2.05478 0.00060 0.00053 0.00005 0.00058 2.05536 R17 2.69538 -0.00106 0.00495 -0.01212 -0.00716 2.68822 R18 1.81449 0.00195 0.00131 -0.00026 0.00105 1.81554 R19 2.45319 0.00104 0.00342 -0.00590 -0.00249 2.45070 A1 1.89279 -0.00008 0.00035 -0.00093 -0.00058 1.89222 A2 1.89643 0.00002 0.00028 -0.00051 -0.00023 1.89620 A3 1.91646 -0.00010 -0.00101 0.00160 0.00059 1.91705 A4 1.89641 -0.00017 0.00030 -0.00131 -0.00100 1.89540 A5 1.92902 0.00027 0.00072 -0.00028 0.00044 1.92946 A6 1.93193 0.00004 -0.00062 0.00135 0.00072 1.93265 A7 1.91764 -0.00026 0.00180 0.00006 0.00188 1.91951 A8 1.94105 0.00123 0.00098 0.00338 0.00438 1.94543 A9 1.81752 0.00073 -0.00163 0.00699 0.00538 1.82290 A10 1.92682 -0.00019 0.00102 -0.00405 -0.00305 1.92377 A11 1.89059 0.00032 0.00034 -0.00203 -0.00172 1.88887 A12 1.96676 -0.00180 -0.00260 -0.00385 -0.00647 1.96029 A13 1.88752 0.00073 0.00060 -0.00195 -0.00136 1.88616 A14 1.89238 0.00062 0.00103 0.00259 0.00362 1.89600 A15 2.03822 -0.00214 -0.00306 -0.00111 -0.00417 2.03406 A16 1.86454 -0.00032 0.00093 -0.00070 0.00023 1.86478 A17 1.89633 0.00020 -0.00092 -0.00197 -0.00290 1.89343 A18 1.87775 0.00102 0.00173 0.00318 0.00491 1.88265 A19 1.95035 -0.00016 0.00089 -0.00339 -0.00250 1.94785 A20 1.97539 0.00022 0.00054 -0.00052 0.00003 1.97542 A21 1.83857 -0.00023 -0.00243 0.00404 0.00161 1.84018 A22 1.94199 -0.00008 0.00119 -0.00259 -0.00140 1.94060 A23 1.84626 0.00014 0.00047 0.00033 0.00080 1.84706 A24 1.90308 0.00010 -0.00096 0.00279 0.00183 1.90492 A25 1.91259 0.00009 -0.00006 0.00055 0.00048 1.91308 A26 1.93459 0.00005 0.00028 -0.00043 -0.00015 1.93444 A27 1.92364 0.00010 -0.00082 0.00203 0.00121 1.92485 A28 1.89541 -0.00007 0.00030 -0.00088 -0.00058 1.89483 A29 1.89341 -0.00008 0.00027 -0.00078 -0.00050 1.89291 A30 1.90349 -0.00009 0.00005 -0.00055 -0.00050 1.90299 A31 1.91132 -0.00334 -0.00724 0.00536 -0.00188 1.90944 A32 1.77088 -0.00070 -0.00808 0.01312 0.00503 1.77592 A33 1.96038 -0.00029 -0.00501 0.00912 0.00411 1.96449 D1 -1.05659 0.00009 -0.00130 0.00286 0.00156 -1.05502 D2 1.08211 0.00051 0.00193 0.00005 0.00197 1.08408 D3 -3.07825 -0.00055 -0.00165 0.00151 -0.00013 -3.07838 D4 3.13915 0.00007 -0.00154 0.00317 0.00162 3.14077 D5 -1.00534 0.00049 0.00168 0.00035 0.00203 -1.00331 D6 1.11748 -0.00057 -0.00190 0.00182 -0.00007 1.11741 D7 1.03721 0.00008 -0.00199 0.00411 0.00212 1.03932 D8 -3.10728 0.00049 0.00124 0.00130 0.00253 -3.10476 D9 -0.98446 -0.00056 -0.00234 0.00276 0.00042 -0.98404 D10 1.28491 0.00022 -0.00593 -0.03193 -0.03786 1.24706 D11 -0.73077 -0.00011 -0.00788 -0.03143 -0.03931 -0.77008 D12 -2.85416 -0.00046 -0.00883 -0.03692 -0.04575 -2.89991 D13 -2.86489 0.00060 -0.00223 -0.03234 -0.03459 -2.89948 D14 1.40262 0.00027 -0.00419 -0.03184 -0.03604 1.36658 D15 -0.72077 -0.00007 -0.00514 -0.03734 -0.04248 -0.76326 D16 -0.74842 -0.00036 -0.00286 -0.04050 -0.04335 -0.79177 D17 -2.76410 -0.00069 -0.00482 -0.04000 -0.04480 -2.80890 D18 1.39569 -0.00104 -0.00577 -0.04549 -0.05124 1.34445 D19 2.88763 0.00037 0.00830 0.02149 0.02980 2.91743 D20 0.84708 0.00015 0.00689 0.01884 0.02574 0.87282 D21 -1.28988 0.00135 0.00707 0.02794 0.03500 -1.25488 D22 -0.87903 0.00022 0.00700 -0.00112 0.00588 -0.87316 D23 -3.08789 0.00027 0.00419 0.00562 0.00981 -3.07808 D24 1.11762 0.00017 0.00661 -0.00009 0.00652 1.12414 D25 1.26052 -0.00020 0.00488 -0.00613 -0.00125 1.25926 D26 -0.94834 -0.00014 0.00207 0.00061 0.00268 -0.94566 D27 -3.02602 -0.00024 0.00449 -0.00510 -0.00061 -3.02663 D28 -3.01008 0.00006 0.00640 -0.00630 0.00010 -3.00998 D29 1.06425 0.00012 0.00359 0.00045 0.00404 1.06829 D30 -1.01343 0.00002 0.00601 -0.00526 0.00074 -1.01268 D31 1.15208 -0.00002 0.00242 -0.00581 -0.00339 1.14868 D32 -0.93964 -0.00002 0.00191 -0.00480 -0.00289 -0.94253 D33 -3.04867 0.00000 0.00221 -0.00517 -0.00297 -3.05163 D34 -1.06120 0.00009 -0.00023 0.00134 0.00111 -1.06008 D35 3.13027 0.00009 -0.00073 0.00235 0.00162 3.13189 D36 1.02124 0.00011 -0.00043 0.00197 0.00154 1.02278 D37 -3.09103 -0.00010 -0.00090 0.00074 -0.00016 -3.09119 D38 1.10044 -0.00010 -0.00141 0.00174 0.00034 1.10077 D39 -1.00859 -0.00008 -0.00111 0.00137 0.00026 -1.00833 D40 -2.86319 0.00011 0.00154 -0.00442 -0.00288 -2.86607 D41 -0.79538 -0.00012 0.00163 -0.00623 -0.00460 -0.79998 D42 1.29474 -0.00007 0.00279 -0.00763 -0.00484 1.28990 D43 -1.90081 0.00052 -0.00505 0.07585 0.07080 -1.83001 Item Value Threshold Converged? Maximum Force 0.003344 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.228026 0.001800 NO RMS Displacement 0.040973 0.001200 NO Predicted change in Energy=-1.279325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106507 -1.985783 1.376994 2 6 0 -2.472454 -1.239023 0.675058 3 1 0 -2.809573 -1.750068 -0.226695 4 1 0 -3.322037 -0.728149 1.122423 5 6 0 -1.364650 -0.253720 0.346780 6 1 0 -1.034505 0.253531 1.256451 7 6 0 -0.183502 -0.945937 -0.330011 8 1 0 -0.487477 -1.223245 -1.340501 9 1 0 0.028514 -1.875822 0.203272 10 6 0 1.107837 -0.153963 -0.416373 11 1 0 0.940705 0.840739 -0.819130 12 6 0 2.198937 -0.875115 -1.176049 13 1 0 1.908834 -0.980484 -2.220439 14 1 0 2.368647 -1.868689 -0.761047 15 1 0 3.126611 -0.309035 -1.131808 16 8 0 -1.985597 0.710137 -0.500938 17 8 0 -1.132931 1.840935 -0.634696 18 1 0 -1.572116 2.484736 -0.072855 19 8 0 1.536878 0.043001 0.967639 20 8 0 2.437440 0.969108 1.082296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088247 0.000000 3 H 1.766828 1.089942 0.000000 4 H 1.767474 1.087621 1.768348 0.000000 5 C 2.147495 1.518492 2.157715 2.158256 0.000000 6 H 2.485608 2.152541 3.060228 2.492882 1.092612 7 C 2.773642 2.517015 2.748372 3.465169 1.527194 8 H 3.253844 2.828933 2.628733 3.787591 2.134556 9 H 2.438858 2.623535 2.873225 3.658987 2.143062 10 C 4.111415 3.897058 4.234339 4.724549 2.589507 11 H 4.700817 4.267043 4.596503 4.939839 2.805681 12 C 5.127227 5.037948 5.172232 5.982117 3.924830 13 H 5.484078 5.257987 5.179830 6.212923 4.223091 14 H 4.961041 5.088726 5.207068 6.101817 4.215793 15 H 6.040785 5.956439 6.175279 6.844141 4.728710 16 O 3.287740 2.327922 2.608976 2.547556 1.425910 17 O 4.431536 3.604985 3.984080 3.805239 2.324772 18 H 4.730028 3.903378 4.414581 3.848836 2.778178 19 O 4.190201 4.219470 4.851099 4.922163 2.982008 20 O 5.428230 5.398958 6.052976 6.004488 4.061057 6 7 8 9 10 6 H 0.000000 7 C 2.163283 0.000000 8 H 3.037148 1.091050 0.000000 9 H 2.602564 1.092715 1.753664 0.000000 10 C 2.748458 1.517313 2.131292 2.124546 0.000000 11 H 2.924774 2.166862 2.563505 3.042548 1.086084 12 C 4.200720 2.529192 2.713864 2.759470 1.512504 13 H 4.719619 2.820068 2.564279 3.195560 2.139951 14 H 4.489494 2.747858 2.984930 2.531044 2.156091 15 H 4.830646 3.464876 3.733759 3.719604 2.147403 16 O 2.049751 2.453435 2.585962 3.352572 3.212967 17 O 2.471027 2.959883 3.209980 3.983143 3.008043 18 H 2.652235 3.709973 4.066017 4.653249 3.776623 19 O 2.596102 2.370992 3.320979 2.557597 1.462313 20 O 3.549195 3.539964 4.385373 3.830044 2.296767 11 12 13 14 15 11 H 0.000000 12 C 2.157474 0.000000 13 H 2.493550 1.089042 0.000000 14 H 3.063232 1.090054 1.769226 0.000000 15 H 2.489564 1.087650 1.766053 1.773272 0.000000 16 O 2.946446 4.525386 4.580554 5.067291 5.250845 17 O 2.309627 4.332590 4.441545 5.102776 4.797207 18 H 3.094176 5.169766 5.360679 5.912320 5.568175 19 O 2.045569 2.424183 3.368935 2.708276 2.656851 20 O 2.423245 2.925434 3.871485 3.384633 2.647803 16 17 18 19 20 16 O 0.000000 17 O 1.422545 0.000000 18 H 1.871743 0.960743 0.000000 19 O 3.874225 3.595542 4.087853 0.000000 20 O 4.704992 4.056562 4.439374 1.296855 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 2.130589 -1.929146 -1.431762 2 6 0 2.484507 -1.198563 -0.707005 3 1 0 2.823087 -1.731209 0.181604 4 1 0 3.330327 -0.665549 -1.135260 5 6 0 1.363864 -0.235645 -0.356623 6 1 0 1.032339 0.293514 -1.253218 7 6 0 0.187473 -0.960213 0.294090 8 1 0 0.489696 -1.262703 1.297859 9 1 0 -0.011241 -1.876887 -0.266487 10 6 0 -1.113291 -0.185730 0.396211 11 1 0 -0.959567 0.798937 0.827925 12 6 0 -2.199711 -0.940556 1.129420 13 1 0 -1.913501 -1.072311 2.171888 14 1 0 -2.355965 -1.923778 0.685486 15 1 0 -3.133605 -0.384016 1.096463 16 8 0 1.969557 0.710679 0.521345 17 8 0 1.103306 1.827457 0.682745 18 1 0 1.537789 2.491935 0.141707 19 8 0 -1.537828 0.045667 -0.983856 20 8 0 -2.448410 0.964378 -1.076830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2453380 0.9757762 0.8808257 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 499.0005763783 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 = 498.9889744849 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.46D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.013687 0.003768 -0.010804 Ang= -2.04 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) = -497.865220261 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 0.000299138 -0.000171056 0.000259729 2 6 0.000241330 0.000464141 -0.000581569 3 1 -0.000195632 -0.000189636 -0.000302453 4 1 -0.000306626 0.000259376 0.000148037 5 6 0.000942978 0.000024683 0.000538032 6 1 0.000173525 -0.000073685 0.000684294 7 6 -0.000001066 -0.000080865 0.000403101 8 1 0.000035731 -0.000056717 -0.000509080 9 1 -0.000021073 -0.000339602 0.000287901 10 6 0.000525998 0.000885308 -0.000660343 11 1 0.000098422 -0.000122483 -0.000198850 12 6 -0.000008804 -0.000260331 0.000204355 13 1 -0.000148583 -0.000016371 -0.000400197 14 1 0.000181881 -0.000437975 0.000108111 15 1 0.000302462 0.000236257 0.000077658 16 8 -0.001756735 -0.000265241 -0.000591831 17 8 0.001139502 -0.000193585 -0.000989172 18 1 -0.001045595 0.000924219 0.001048941 19 8 -0.001924261 -0.002224893 0.000862768 20 8 0.001467409 0.001638455 -0.000389432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224893 RMS 0.000694741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002154553 RMS 0.000525542 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.28D-05 DEPred=-1.28D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.56D-01 DXMaxT set to 4.21D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00277 0.00379 0.00389 0.00465 0.00479 Eigenvalues --- 0.00612 0.01464 0.03299 0.03919 0.04348 Eigenvalues --- 0.04795 0.05023 0.05295 0.05600 0.05655 Eigenvalues --- 0.05698 0.05802 0.07679 0.07855 0.08942 Eigenvalues --- 0.12593 0.15703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16181 0.16727 0.18109 Eigenvalues --- 0.19184 0.19822 0.23346 0.24276 0.27680 Eigenvalues --- 0.28686 0.29525 0.30191 0.31344 0.33828 Eigenvalues --- 0.33977 0.34035 0.34090 0.34117 0.34191 Eigenvalues --- 0.34271 0.34327 0.34600 0.34900 0.35415 Eigenvalues --- 0.37442 0.44501 0.53654 0.60277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.51307601D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63826 0.36174 Iteration 1 RMS(Cart)= 0.01254040 RMS(Int)= 0.00005183 Iteration 2 RMS(Cart)= 0.00007932 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00039 -0.00013 0.00115 0.00101 2.05750 R2 2.05969 0.00040 -0.00031 0.00134 0.00103 2.06073 R3 2.05531 0.00042 -0.00022 0.00127 0.00105 2.05635 R4 2.86953 -0.00037 -0.00074 0.00069 -0.00006 2.86948 R5 2.06474 0.00059 -0.00046 0.00162 0.00116 2.06590 R6 2.88598 0.00084 -0.00031 0.00188 0.00158 2.88756 R7 2.69458 0.00136 0.00096 0.00124 0.00220 2.69678 R8 2.06179 0.00048 -0.00016 0.00128 0.00112 2.06290 R9 2.06493 0.00043 -0.00026 0.00132 0.00106 2.06599 R10 2.86731 0.00029 -0.00036 0.00107 0.00071 2.86802 R11 2.05240 -0.00005 -0.00087 0.00140 0.00053 2.05293 R12 2.85822 0.00047 -0.00090 0.00223 0.00133 2.85955 R13 2.76337 0.00024 0.00083 0.00054 0.00138 2.76475 R14 2.05799 0.00042 -0.00017 0.00127 0.00110 2.05909 R15 2.05990 0.00047 -0.00024 0.00135 0.00111 2.06101 R16 2.05536 0.00038 -0.00021 0.00120 0.00099 2.05635 R17 2.68822 0.00063 0.00259 0.00025 0.00284 2.69106 R18 1.81554 0.00171 -0.00038 0.00295 0.00257 1.81811 R19 2.45070 0.00215 0.00090 0.00245 0.00335 2.45405 A1 1.89222 0.00008 0.00021 0.00016 0.00037 1.89258 A2 1.89620 0.00014 0.00008 0.00018 0.00026 1.89646 A3 1.91705 -0.00028 -0.00021 -0.00097 -0.00118 1.91587 A4 1.89540 -0.00002 0.00036 -0.00038 -0.00002 1.89538 A5 1.92946 0.00016 -0.00016 0.00114 0.00098 1.93044 A6 1.93265 -0.00008 -0.00026 -0.00012 -0.00039 1.93227 A7 1.91951 0.00023 -0.00068 -0.00010 -0.00077 1.91874 A8 1.94543 -0.00068 -0.00158 -0.00056 -0.00214 1.94329 A9 1.82290 -0.00102 -0.00195 -0.00230 -0.00425 1.81865 A10 1.92377 0.00001 0.00110 0.00030 0.00140 1.92518 A11 1.88887 0.00006 0.00062 0.00210 0.00273 1.89159 A12 1.96029 0.00138 0.00234 0.00051 0.00285 1.96314 A13 1.88616 -0.00015 0.00049 0.00079 0.00128 1.88744 A14 1.89600 -0.00061 -0.00131 -0.00053 -0.00184 1.89416 A15 2.03406 0.00131 0.00151 0.00023 0.00174 2.03579 A16 1.86478 0.00022 -0.00008 0.00008 -0.00001 1.86477 A17 1.89343 -0.00048 0.00105 -0.00178 -0.00073 1.89270 A18 1.88265 -0.00036 -0.00177 0.00120 -0.00057 1.88208 A19 1.94785 0.00014 0.00090 0.00008 0.00098 1.94883 A20 1.97542 0.00002 -0.00001 -0.00007 -0.00008 1.97534 A21 1.84018 -0.00030 -0.00058 -0.00162 -0.00220 1.83798 A22 1.94060 -0.00006 0.00051 0.00006 0.00057 1.94117 A23 1.84706 0.00014 -0.00029 0.00150 0.00121 1.84827 A24 1.90492 0.00007 -0.00066 0.00008 -0.00058 1.90433 A25 1.91308 -0.00007 -0.00018 0.00003 -0.00015 1.91293 A26 1.93444 0.00022 0.00005 0.00086 0.00092 1.93536 A27 1.92485 -0.00014 -0.00044 -0.00019 -0.00063 1.92422 A28 1.89483 -0.00004 0.00021 -0.00016 0.00005 1.89487 A29 1.89291 0.00007 0.00018 -0.00014 0.00005 1.89295 A30 1.90299 -0.00005 0.00018 -0.00042 -0.00024 1.90275 A31 1.90944 0.00077 0.00068 -0.00183 -0.00115 1.90829 A32 1.77592 -0.00063 -0.00182 -0.00247 -0.00429 1.77162 A33 1.96449 -0.00144 -0.00149 -0.00251 -0.00399 1.96050 D1 -1.05502 0.00000 -0.00057 0.00112 0.00055 -1.05447 D2 1.08408 -0.00029 -0.00071 0.00106 0.00034 1.08442 D3 -3.07838 0.00036 0.00005 -0.00005 -0.00001 -3.07839 D4 3.14077 -0.00002 -0.00059 0.00083 0.00024 3.14101 D5 -1.00331 -0.00032 -0.00074 0.00076 0.00003 -1.00328 D6 1.11741 0.00034 0.00003 -0.00035 -0.00032 1.11709 D7 1.03932 -0.00005 -0.00077 0.00064 -0.00012 1.03920 D8 -3.10476 -0.00034 -0.00091 0.00058 -0.00034 -3.10509 D9 -0.98404 0.00031 -0.00015 -0.00053 -0.00068 -0.98472 D10 1.24706 -0.00026 0.01369 -0.00781 0.00588 1.25294 D11 -0.77008 -0.00012 0.01422 -0.00804 0.00618 -0.76390 D12 -2.89991 -0.00009 0.01655 -0.00937 0.00718 -2.89274 D13 -2.89948 -0.00043 0.01251 -0.00810 0.00441 -2.89507 D14 1.36658 -0.00029 0.01304 -0.00833 0.00470 1.37128 D15 -0.76326 -0.00026 0.01537 -0.00967 0.00570 -0.75756 D16 -0.79177 0.00058 0.01568 -0.00488 0.01080 -0.78097 D17 -2.80890 0.00072 0.01621 -0.00511 0.01110 -2.79780 D18 1.34445 0.00075 0.01854 -0.00644 0.01210 1.35655 D19 2.91743 -0.00030 -0.01078 -0.00333 -0.01411 2.90332 D20 0.87282 -0.00008 -0.00931 -0.00303 -0.01234 0.86048 D21 -1.25488 -0.00102 -0.01266 -0.00518 -0.01784 -1.27273 D22 -0.87316 -0.00026 -0.00213 -0.00865 -0.01077 -0.88393 D23 -3.07808 -0.00030 -0.00355 -0.00874 -0.01228 -3.09036 D24 1.12414 -0.00020 -0.00236 -0.00775 -0.01011 1.11403 D25 1.25926 0.00009 0.00045 -0.00887 -0.00842 1.25085 D26 -0.94566 0.00005 -0.00097 -0.00896 -0.00993 -0.95559 D27 -3.02663 0.00015 0.00022 -0.00797 -0.00775 -3.03438 D28 -3.00998 -0.00009 -0.00004 -0.00907 -0.00910 -3.01908 D29 1.06829 -0.00013 -0.00146 -0.00916 -0.01062 1.05767 D30 -1.01268 -0.00003 -0.00027 -0.00817 -0.00844 -1.02112 D31 1.14868 0.00019 0.00123 0.00082 0.00205 1.15073 D32 -0.94253 0.00014 0.00105 0.00046 0.00151 -0.94103 D33 -3.05163 0.00014 0.00107 0.00055 0.00163 -3.05001 D34 -1.06008 0.00004 -0.00040 0.00072 0.00032 -1.05977 D35 3.13189 0.00000 -0.00058 0.00036 -0.00022 3.13166 D36 1.02278 0.00000 -0.00056 0.00045 -0.00010 1.02268 D37 -3.09119 -0.00013 0.00006 -0.00119 -0.00113 -3.09232 D38 1.10077 -0.00018 -0.00012 -0.00155 -0.00167 1.09910 D39 -1.00833 -0.00018 -0.00010 -0.00146 -0.00155 -1.00988 D40 -2.86607 -0.00005 0.00104 -0.00100 0.00004 -2.86603 D41 -0.79998 0.00002 0.00166 -0.00097 0.00069 -0.79929 D42 1.28990 0.00006 0.00175 -0.00002 0.00173 1.29163 D43 -1.83001 -0.00006 -0.02561 0.02736 0.00175 -1.82826 Item Value Threshold Converged? Maximum Force 0.002155 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.066194 0.001800 NO RMS Displacement 0.012551 0.001200 NO Predicted change in Energy=-4.744685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.096134 -1.983110 1.375961 2 6 0 -2.467185 -1.236933 0.675253 3 1 0 -2.807155 -1.748762 -0.225645 4 1 0 -3.316385 -0.727564 1.126395 5 6 0 -1.362509 -0.249144 0.344059 6 1 0 -1.030557 0.257728 1.254021 7 6 0 -0.183169 -0.941667 -0.337440 8 1 0 -0.487800 -1.214400 -1.349615 9 1 0 0.025483 -1.874695 0.192823 10 6 0 1.112038 -0.155040 -0.421358 11 1 0 0.951710 0.839075 -0.829050 12 6 0 2.204699 -0.885070 -1.171661 13 1 0 1.920265 -0.993215 -2.217931 14 1 0 2.368009 -1.878281 -0.751707 15 1 0 3.134947 -0.322503 -1.123897 16 8 0 -1.993877 0.711634 -0.501409 17 8 0 -1.154481 1.855397 -0.624396 18 1 0 -1.607145 2.487495 -0.057659 19 8 0 1.533774 0.043738 0.965408 20 8 0 2.438528 0.968472 1.078216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088784 0.000000 3 H 1.767940 1.090489 0.000000 4 H 1.768528 1.088176 1.769230 0.000000 5 C 2.147013 1.518462 2.158800 2.158372 0.000000 6 H 2.484286 2.152414 3.061325 2.492408 1.093225 7 C 2.771242 2.515842 2.747582 3.464924 1.528029 8 H 3.256749 2.831707 2.632158 3.790584 2.136672 9 H 2.431630 2.617799 2.866149 3.654524 2.142851 10 C 4.106648 3.896651 4.235366 4.725914 2.591931 11 H 4.702781 4.273357 4.603266 4.949218 2.813541 12 C 5.117932 5.036011 5.172967 5.982328 3.927694 13 H 5.479727 5.261143 5.185417 6.219131 4.230134 14 H 4.946366 5.081993 5.203445 6.096209 4.215633 15 H 6.030846 5.954579 6.176540 6.844529 4.731531 16 O 3.285821 2.324967 2.605957 2.543633 1.427072 17 O 4.429704 3.602054 3.985009 3.796155 2.326000 18 H 4.720242 3.892068 4.406145 3.828850 2.776764 19 O 4.177666 4.210936 4.845134 4.913743 2.976627 20 O 5.418823 5.393720 6.049843 5.999824 4.058258 6 7 8 9 10 6 H 0.000000 7 C 2.165493 0.000000 8 H 3.039846 1.091642 0.000000 9 H 2.605492 1.093277 1.754584 0.000000 10 C 2.750997 1.517691 2.131523 2.124861 0.000000 11 H 2.933688 2.168103 2.561237 3.044120 1.086362 12 C 4.201999 2.530028 2.718397 2.755024 1.513210 13 H 4.725108 2.821938 2.569372 3.190445 2.140897 14 H 4.487285 2.749068 2.992304 2.525783 2.157812 15 H 4.831416 3.465800 3.737743 3.716425 2.147967 16 O 2.053180 2.457428 2.587919 3.353933 3.225560 17 O 2.469080 2.974787 3.223982 3.996717 3.036477 18 H 2.650437 3.723592 4.077513 4.664431 3.809098 19 O 2.589378 2.369879 3.320995 2.559729 1.463042 20 O 3.545506 3.539210 4.384369 3.832793 2.295773 11 12 13 14 15 11 H 0.000000 12 C 2.158712 0.000000 13 H 2.494869 1.089623 0.000000 14 H 3.065274 1.090642 1.770206 0.000000 15 H 2.490526 1.088174 1.766979 1.774024 0.000000 16 O 2.966491 4.541667 4.601462 5.079011 5.268943 17 O 2.347517 4.369639 4.484195 5.134637 4.836522 18 H 3.140075 5.210120 5.405991 5.945045 5.614302 19 O 2.047300 2.424848 3.370207 2.708983 2.657647 20 O 2.421783 2.924421 3.870580 3.384906 2.645925 16 17 18 19 20 16 O 0.000000 17 O 1.424046 0.000000 18 H 1.870871 0.962104 0.000000 19 O 3.878396 3.610581 4.109012 0.000000 20 O 4.712472 4.073725 4.468234 1.298629 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 2.105690 -1.933272 -1.442903 2 6 0 2.469486 -1.210013 -0.714893 3 1 0 2.807352 -1.751060 0.169573 4 1 0 3.318471 -0.681344 -1.143682 5 6 0 1.358294 -0.239497 -0.355617 6 1 0 1.028515 0.296947 -1.249269 7 6 0 0.178898 -0.960732 0.295320 8 1 0 0.479685 -1.266842 1.299066 9 1 0 -0.022456 -1.875851 -0.267946 10 6 0 -1.120567 -0.183611 0.399516 11 1 0 -0.967208 0.796566 0.842141 12 6 0 -2.213453 -0.944297 1.118378 13 1 0 -1.933845 -1.087194 2.161776 14 1 0 -2.369736 -1.923161 0.663514 15 1 0 -3.146195 -0.384822 1.085162 16 8 0 1.980605 0.694459 0.525853 17 8 0 1.134986 1.829306 0.683836 18 1 0 1.587434 2.482748 0.141667 19 8 0 -1.536177 0.060984 -0.981764 20 8 0 -2.444871 0.984774 -1.067341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2405212 0.9740090 0.8772808 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 498.4965820544 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 = 498.4849890466 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002593 -0.000351 0.003383 Ang= -0.49 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) = -497.865267812 A.U. after 14 cycles NFock= 14 Conv=0.86D-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 0.000018416 -0.000061546 0.000044467 2 6 0.000086289 -0.000062462 -0.000065149 3 1 -0.000024019 -0.000002876 -0.000014555 4 1 -0.000015239 0.000048601 0.000006460 5 6 0.000014651 -0.000124834 0.000042164 6 1 0.000033119 -0.000037054 0.000031400 7 6 -0.000013477 -0.000017599 0.000075609 8 1 -0.000013424 0.000029087 -0.000086957 9 1 -0.000052620 -0.000017449 0.000069828 10 6 0.000023819 0.000195672 0.000078367 11 1 -0.000015756 -0.000035279 -0.000054476 12 6 -0.000033865 -0.000058410 0.000035436 13 1 -0.000038264 0.000003526 -0.000050821 14 1 0.000009902 -0.000023755 0.000022090 15 1 0.000013415 0.000050721 0.000025117 16 8 -0.000024995 -0.000031592 -0.000076401 17 8 0.000182939 -0.000055216 -0.000156403 18 1 -0.000094406 0.000267409 0.000135920 19 8 -0.000546847 -0.000574989 -0.000024869 20 8 0.000490360 0.000508044 -0.000037227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574989 RMS 0.000154398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700736 RMS 0.000098678 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= -4.76D-05 DEPred=-4.74D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 7.0882D-01 1.4352D-01 Trust test= 1.00D+00 RLast= 4.78D-02 DXMaxT set to 4.21D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00258 0.00380 0.00392 0.00465 0.00528 Eigenvalues --- 0.00611 0.01473 0.03291 0.03922 0.04364 Eigenvalues --- 0.04794 0.05042 0.05335 0.05604 0.05652 Eigenvalues --- 0.05700 0.05800 0.07690 0.07916 0.08969 Eigenvalues --- 0.12512 0.15817 0.15979 0.16000 0.16000 Eigenvalues --- 0.16001 0.16051 0.16208 0.16760 0.18461 Eigenvalues --- 0.19204 0.19814 0.23577 0.25047 0.28143 Eigenvalues --- 0.29359 0.29855 0.30482 0.32102 0.33817 Eigenvalues --- 0.33914 0.34050 0.34086 0.34104 0.34153 Eigenvalues --- 0.34233 0.34317 0.34331 0.35187 0.35918 Eigenvalues --- 0.37843 0.44710 0.51872 0.58097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.77419664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06916 -0.03402 -0.03514 Iteration 1 RMS(Cart)= 0.00952409 RMS(Int)= 0.00002760 Iteration 2 RMS(Cart)= 0.00004040 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05750 0.00008 0.00008 0.00025 0.00034 2.05784 R2 2.06073 0.00002 0.00010 0.00007 0.00018 2.06090 R3 2.05635 0.00004 0.00009 0.00013 0.00022 2.05658 R4 2.86948 0.00000 0.00007 -0.00010 -0.00003 2.86945 R5 2.06590 0.00002 0.00012 0.00010 0.00023 2.06612 R6 2.88756 -0.00019 0.00014 -0.00058 -0.00044 2.88711 R7 2.69678 0.00015 0.00006 0.00053 0.00059 2.69737 R8 2.06290 0.00008 0.00009 0.00027 0.00036 2.06326 R9 2.06599 0.00004 0.00010 0.00014 0.00023 2.06623 R10 2.86802 -0.00004 0.00008 -0.00012 -0.00004 2.86798 R11 2.05293 -0.00001 0.00012 -0.00010 0.00002 2.05295 R12 2.85955 -0.00004 0.00018 -0.00012 0.00006 2.85961 R13 2.76475 -0.00008 0.00001 -0.00032 -0.00030 2.76445 R14 2.05909 0.00006 0.00009 0.00020 0.00029 2.05938 R15 2.06101 0.00003 0.00010 0.00011 0.00021 2.06123 R16 2.05635 0.00004 0.00009 0.00013 0.00022 2.05657 R17 2.69106 0.00022 -0.00006 0.00057 0.00051 2.69157 R18 1.81811 0.00030 0.00021 0.00067 0.00088 1.81900 R19 2.45405 0.00070 0.00014 0.00124 0.00139 2.45544 A1 1.89258 -0.00001 0.00001 0.00008 0.00009 1.89267 A2 1.89646 0.00002 0.00001 0.00012 0.00013 1.89659 A3 1.91587 0.00002 -0.00006 0.00018 0.00012 1.91599 A4 1.89538 0.00001 -0.00004 -0.00007 -0.00010 1.89528 A5 1.93044 0.00002 0.00008 0.00014 0.00022 1.93066 A6 1.93227 -0.00006 0.00000 -0.00045 -0.00045 1.93181 A7 1.91874 0.00002 0.00001 0.00002 0.00004 1.91877 A8 1.94329 -0.00007 0.00001 -0.00072 -0.00072 1.94257 A9 1.81865 0.00011 -0.00010 0.00050 0.00039 1.81904 A10 1.92518 0.00001 -0.00001 -0.00028 -0.00029 1.92489 A11 1.89159 0.00000 0.00013 0.00042 0.00055 1.89214 A12 1.96314 -0.00006 -0.00003 0.00012 0.00009 1.96323 A13 1.88744 0.00006 0.00004 0.00010 0.00014 1.88759 A14 1.89416 -0.00005 0.00000 -0.00067 -0.00067 1.89349 A15 2.03579 -0.00009 -0.00003 -0.00016 -0.00019 2.03560 A16 1.86477 0.00001 0.00001 0.00052 0.00053 1.86530 A17 1.89270 -0.00004 -0.00015 -0.00064 -0.00079 1.89191 A18 1.88208 0.00012 0.00013 0.00092 0.00106 1.88313 A19 1.94883 -0.00001 -0.00002 -0.00024 -0.00026 1.94857 A20 1.97534 -0.00004 0.00000 -0.00035 -0.00035 1.97498 A21 1.83798 0.00005 -0.00010 0.00041 0.00032 1.83829 A22 1.94117 0.00001 -0.00001 -0.00016 -0.00017 1.94099 A23 1.84827 0.00001 0.00011 0.00048 0.00059 1.84886 A24 1.90433 -0.00002 0.00002 -0.00004 -0.00001 1.90432 A25 1.91293 -0.00003 0.00001 -0.00018 -0.00018 1.91275 A26 1.93536 0.00001 0.00006 0.00018 0.00024 1.93560 A27 1.92422 -0.00006 0.00000 -0.00050 -0.00050 1.92372 A28 1.89487 0.00002 -0.00002 0.00022 0.00020 1.89508 A29 1.89295 0.00004 -0.00001 0.00018 0.00016 1.89312 A30 1.90275 0.00002 -0.00003 0.00011 0.00008 1.90283 A31 1.90829 0.00009 -0.00015 0.00083 0.00068 1.90897 A32 1.77162 0.00016 -0.00012 0.00116 0.00104 1.77267 A33 1.96050 -0.00024 -0.00013 -0.00116 -0.00129 1.95922 D1 -1.05447 0.00003 0.00009 -0.00038 -0.00029 -1.05475 D2 1.08442 0.00001 0.00009 -0.00121 -0.00111 1.08331 D3 -3.07839 -0.00003 -0.00001 -0.00114 -0.00115 -3.07954 D4 3.14101 0.00001 0.00007 -0.00069 -0.00061 3.14040 D5 -1.00328 -0.00001 0.00007 -0.00151 -0.00144 -1.00472 D6 1.11709 -0.00005 -0.00002 -0.00145 -0.00148 1.11562 D7 1.03920 0.00003 0.00007 -0.00040 -0.00033 1.03887 D8 -3.10509 0.00001 0.00007 -0.00123 -0.00116 -3.10625 D9 -0.98472 -0.00003 -0.00003 -0.00116 -0.00120 -0.98592 D10 1.25294 0.00002 -0.00092 -0.00938 -0.01031 1.24263 D11 -0.76390 0.00001 -0.00095 -0.00970 -0.01065 -0.77455 D12 -2.89274 -0.00004 -0.00111 -0.01027 -0.01138 -2.90411 D13 -2.89507 0.00001 -0.00091 -0.01004 -0.01095 -2.90602 D14 1.37128 -0.00001 -0.00094 -0.01036 -0.01130 1.35998 D15 -0.75756 -0.00006 -0.00110 -0.01092 -0.01202 -0.76958 D16 -0.78097 -0.00003 -0.00078 -0.00961 -0.01039 -0.79136 D17 -2.79780 -0.00005 -0.00081 -0.00993 -0.01074 -2.80854 D18 1.35655 -0.00010 -0.00096 -0.01049 -0.01146 1.34509 D19 2.90332 0.00005 0.00007 -0.00065 -0.00058 2.90274 D20 0.86048 -0.00002 0.00005 -0.00112 -0.00107 0.85941 D21 -1.27273 0.00001 0.00000 -0.00115 -0.00115 -1.27388 D22 -0.88393 -0.00004 -0.00054 -0.00571 -0.00624 -0.89017 D23 -3.09036 -0.00002 -0.00050 -0.00500 -0.00551 -3.09587 D24 1.11403 -0.00001 -0.00047 -0.00503 -0.00550 1.10853 D25 1.25085 -0.00006 -0.00063 -0.00620 -0.00683 1.24402 D26 -0.95559 -0.00003 -0.00059 -0.00550 -0.00609 -0.96168 D27 -3.03438 -0.00002 -0.00056 -0.00552 -0.00608 -3.04046 D28 -3.01908 0.00000 -0.00063 -0.00544 -0.00606 -3.02514 D29 1.05767 0.00002 -0.00059 -0.00473 -0.00533 1.05234 D30 -1.02112 0.00003 -0.00056 -0.00476 -0.00532 -1.02644 D31 1.15073 -0.00002 0.00002 -0.00096 -0.00094 1.14979 D32 -0.94103 -0.00003 0.00000 -0.00123 -0.00123 -0.94225 D33 -3.05001 -0.00003 0.00001 -0.00116 -0.00115 -3.05116 D34 -1.05977 0.00002 0.00006 -0.00022 -0.00016 -1.05993 D35 3.13166 0.00001 0.00004 -0.00049 -0.00045 3.13121 D36 1.02268 0.00001 0.00005 -0.00042 -0.00037 1.02231 D37 -3.09232 0.00001 -0.00008 -0.00069 -0.00077 -3.09309 D38 1.09910 0.00000 -0.00010 -0.00095 -0.00106 1.09805 D39 -1.00988 0.00000 -0.00010 -0.00088 -0.00098 -1.01086 D40 -2.86603 -0.00002 -0.00010 -0.00091 -0.00101 -2.86704 D41 -0.79929 0.00000 -0.00011 -0.00077 -0.00089 -0.80018 D42 1.29163 0.00001 -0.00005 -0.00072 -0.00077 1.29086 D43 -1.82826 -0.00005 0.00261 -0.01104 -0.00843 -1.83669 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.030550 0.001800 NO RMS Displacement 0.009524 0.001200 NO Predicted change in Energy=-3.499639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101731 -1.990269 1.366261 2 6 0 -2.469443 -1.238471 0.669535 3 1 0 -2.809409 -1.743555 -0.235275 4 1 0 -3.318026 -0.729325 1.122368 5 6 0 -1.361592 -0.251459 0.346809 6 1 0 -1.030226 0.248988 1.260678 7 6 0 -0.182782 -0.943784 -0.335284 8 1 0 -0.489056 -1.219795 -1.346279 9 1 0 0.028209 -1.874857 0.197739 10 6 0 1.110409 -0.154549 -0.425204 11 1 0 0.947493 0.835497 -0.841709 12 6 0 2.204863 -0.888260 -1.169337 13 1 0 1.920216 -1.006415 -2.214625 14 1 0 2.371409 -1.877279 -0.740558 15 1 0 3.133384 -0.322208 -1.126763 16 8 0 -1.988099 0.715993 -0.495184 17 8 0 -1.146159 1.859149 -0.609234 18 1 0 -1.603178 2.492359 -0.046452 19 8 0 1.531535 0.056755 0.959725 20 8 0 2.435239 0.984638 1.063159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088962 0.000000 3 H 1.768217 1.090582 0.000000 4 H 1.768852 1.088293 1.769335 0.000000 5 C 2.147219 1.518446 2.159016 2.158120 0.000000 6 H 2.484661 2.152516 3.061632 2.492038 1.093346 7 C 2.769973 2.515018 2.747509 3.464173 1.527795 8 H 3.248418 2.825913 2.625394 3.786535 2.136713 9 H 2.432161 2.620275 2.873468 3.655745 2.142239 10 C 4.110603 3.897265 4.233909 4.726138 2.591560 11 H 4.707212 4.273248 4.597128 4.949840 2.815301 12 C 5.117659 5.035200 5.171744 5.981595 3.927317 13 H 5.474191 5.257502 5.179822 6.217032 4.230977 14 H 4.945749 5.082350 5.207117 6.095733 4.214374 15 H 6.033575 5.954653 6.175093 6.844342 4.730880 16 O 3.286600 2.325551 2.606047 2.544430 1.427384 17 O 4.430995 3.602996 3.985690 3.796795 2.327036 18 H 4.726338 3.896427 4.408358 3.832244 2.782365 19 O 4.190012 4.215405 4.849014 4.915548 2.973355 20 O 5.433787 5.399357 6.052710 6.003435 4.056725 6 7 8 9 10 6 H 0.000000 7 C 2.165170 0.000000 8 H 3.040791 1.091832 0.000000 9 H 2.600162 1.093402 1.755181 0.000000 10 C 2.754516 1.517669 2.131060 2.125717 0.000000 11 H 2.945403 2.167909 2.557829 3.044923 1.086374 12 C 4.202869 2.529739 2.720004 2.753197 1.513241 13 H 4.728517 2.821072 2.569853 3.186437 2.140909 14 H 4.482977 2.749464 2.996905 2.524083 2.158094 15 H 4.833403 3.465509 3.738438 3.715796 2.147725 16 O 2.053939 2.457559 2.592059 3.355315 3.219238 17 O 2.470350 2.976504 3.233407 3.996642 3.030008 18 H 2.658867 3.729346 4.087898 4.668364 3.809610 19 O 2.586532 2.370023 3.321148 2.563540 1.462882 20 O 3.548189 3.539560 4.383653 3.836594 2.295244 11 12 13 14 15 11 H 0.000000 12 C 2.158625 0.000000 13 H 2.494740 1.089776 0.000000 14 H 3.065440 1.090756 1.770551 0.000000 15 H 2.489911 1.088291 1.767302 1.774263 0.000000 16 O 2.958388 4.539718 4.604139 5.078442 5.263681 17 O 2.342069 4.369362 4.493484 5.133364 4.831215 18 H 3.143810 5.214464 5.418182 5.947509 5.614612 19 O 2.047611 2.424733 3.370149 2.708661 2.657624 20 O 2.421602 2.923159 3.869549 3.383496 2.644052 16 17 18 19 20 16 O 0.000000 17 O 1.424316 0.000000 18 H 1.872165 0.962572 0.000000 19 O 3.865123 3.588914 4.095238 0.000000 20 O 4.697502 4.048219 4.451210 1.299364 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 2.122779 -1.921353 -1.447688 2 6 0 2.478546 -1.199132 -0.714432 3 1 0 2.815169 -1.742128 0.169428 4 1 0 3.326629 -0.663313 -1.136372 5 6 0 1.360005 -0.236501 -0.356819 6 1 0 1.032096 0.302341 -1.249864 7 6 0 0.181330 -0.968304 0.282982 8 1 0 0.481505 -1.287558 1.283016 9 1 0 -0.017606 -1.875821 -0.293529 10 6 0 -1.118994 -0.194113 0.397469 11 1 0 -0.967652 0.777232 0.859847 12 6 0 -2.213492 -0.969416 1.098093 13 1 0 -1.936520 -1.132709 2.139358 14 1 0 -2.368370 -1.939206 0.623469 15 1 0 -3.146245 -0.409297 1.073244 16 8 0 1.971581 0.696570 0.533563 17 8 0 1.119374 1.826741 0.692098 18 1 0 1.575808 2.488423 0.162580 19 8 0 -1.530397 0.076594 -0.980026 20 8 0 -2.440803 1.001118 -1.049042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2415808 0.9781387 0.8772708 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 498.6549315279 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 = 498.6433361671 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005628 0.000975 -0.001292 Ang= -0.67 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) = -497.865272650 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 -0.000023827 0.000025659 -0.000030884 2 6 -0.000036730 -0.000007332 -0.000017665 3 1 0.000010599 0.000026420 0.000035848 4 1 0.000022652 -0.000025212 -0.000002764 5 6 0.000056630 0.000035888 0.000042220 6 1 -0.000034375 -0.000009620 -0.000096655 7 6 -0.000037949 -0.000002277 -0.000036475 8 1 0.000008934 0.000005404 0.000020561 9 1 -0.000025087 0.000048128 0.000009286 10 6 0.000001412 -0.000029243 0.000119000 11 1 -0.000004692 -0.000023269 0.000018173 12 6 0.000020402 -0.000024220 -0.000015506 13 1 0.000011151 -0.000003524 0.000035817 14 1 -0.000011191 0.000048472 -0.000012672 15 1 -0.000033464 -0.000018654 -0.000010944 16 8 -0.000023048 -0.000018045 0.000005341 17 8 0.000008188 0.000101909 0.000126402 18 1 0.000041932 -0.000194496 -0.000075948 19 8 -0.000017022 0.000012665 -0.000167194 20 8 0.000065484 0.000051348 0.000054061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194496 RMS 0.000052297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245071 RMS 0.000050132 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= -4.84D-06 DEPred=-3.50D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 7.0882D-01 1.1678D-01 Trust test= 1.38D+00 RLast= 3.89D-02 DXMaxT set to 4.21D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00125 0.00379 0.00398 0.00465 0.00596 Eigenvalues --- 0.00611 0.01490 0.03301 0.03898 0.04406 Eigenvalues --- 0.04803 0.05046 0.05465 0.05604 0.05655 Eigenvalues --- 0.05704 0.05809 0.07681 0.07907 0.08947 Eigenvalues --- 0.12347 0.15820 0.15995 0.16000 0.16000 Eigenvalues --- 0.16020 0.16067 0.16401 0.16749 0.18431 Eigenvalues --- 0.19180 0.19832 0.23639 0.26933 0.28318 Eigenvalues --- 0.29309 0.30185 0.31474 0.32024 0.33826 Eigenvalues --- 0.33911 0.34047 0.34097 0.34118 0.34210 Eigenvalues --- 0.34289 0.34329 0.34816 0.35144 0.36752 Eigenvalues --- 0.38125 0.45888 0.56092 0.60436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.50964294D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17300 -0.05746 -0.04826 -0.06729 Iteration 1 RMS(Cart)= 0.01362333 RMS(Int)= 0.00005397 Iteration 2 RMS(Cart)= 0.00007808 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 -0.00004 0.00020 -0.00010 0.00010 2.05794 R2 2.06090 -0.00005 0.00021 -0.00018 0.00002 2.06093 R3 2.05658 -0.00003 0.00020 -0.00010 0.00010 2.05667 R4 2.86945 0.00000 0.00013 -0.00009 0.00003 2.86948 R5 2.06612 -0.00010 0.00026 -0.00030 -0.00004 2.06609 R6 2.88711 -0.00005 0.00016 -0.00035 -0.00019 2.88693 R7 2.69737 -0.00012 0.00018 -0.00013 0.00005 2.69742 R8 2.06326 -0.00002 0.00022 -0.00002 0.00020 2.06347 R9 2.06623 -0.00004 0.00021 -0.00014 0.00007 2.06630 R10 2.86798 0.00003 0.00014 0.00013 0.00027 2.86825 R11 2.05295 -0.00003 0.00023 -0.00026 -0.00003 2.05292 R12 2.85961 -0.00001 0.00033 -0.00012 0.00021 2.85982 R13 2.76445 -0.00008 -0.00005 -0.00058 -0.00063 2.76382 R14 2.05938 -0.00004 0.00021 -0.00011 0.00010 2.05948 R15 2.06123 -0.00005 0.00021 -0.00018 0.00003 2.06126 R16 2.05657 -0.00004 0.00019 -0.00013 0.00006 2.05663 R17 2.69157 -0.00005 -0.00007 -0.00026 -0.00033 2.69124 R18 1.81900 -0.00019 0.00052 -0.00026 0.00026 1.81926 R19 2.45544 0.00009 0.00046 0.00042 0.00088 2.45633 A1 1.89267 0.00000 0.00002 0.00000 0.00002 1.89269 A2 1.89659 -0.00001 0.00004 -0.00006 -0.00002 1.89657 A3 1.91599 0.00001 -0.00008 0.00021 0.00013 1.91612 A4 1.89528 0.00000 -0.00009 -0.00005 -0.00014 1.89514 A5 1.93066 -0.00001 0.00018 -0.00005 0.00014 1.93080 A6 1.93181 0.00001 -0.00007 -0.00005 -0.00012 1.93169 A7 1.91877 0.00001 0.00004 0.00007 0.00012 1.91889 A8 1.94257 0.00001 -0.00008 -0.00037 -0.00044 1.94213 A9 1.81904 0.00000 -0.00006 0.00014 0.00008 1.81912 A10 1.92489 0.00000 -0.00009 0.00002 -0.00007 1.92482 A11 1.89214 -0.00002 0.00029 -0.00034 -0.00004 1.89210 A12 1.96323 -0.00001 -0.00009 0.00047 0.00038 1.96361 A13 1.88759 -0.00001 0.00008 -0.00007 0.00001 1.88760 A14 1.89349 -0.00005 -0.00009 -0.00083 -0.00092 1.89257 A15 2.03560 0.00007 -0.00011 0.00077 0.00066 2.03626 A16 1.86530 0.00002 0.00011 0.00021 0.00031 1.86561 A17 1.89191 -0.00005 -0.00042 -0.00054 -0.00096 1.89095 A18 1.88313 0.00002 0.00045 0.00043 0.00087 1.88401 A19 1.94857 -0.00001 -0.00010 -0.00040 -0.00050 1.94807 A20 1.97498 -0.00005 -0.00007 -0.00041 -0.00048 1.97450 A21 1.83829 0.00009 -0.00009 0.00116 0.00107 1.83936 A22 1.94099 0.00003 -0.00006 -0.00022 -0.00028 1.94071 A23 1.84886 -0.00003 0.00030 -0.00006 0.00023 1.84909 A24 1.90432 -0.00003 0.00005 0.00005 0.00010 1.90442 A25 1.91275 0.00001 -0.00002 -0.00005 -0.00006 1.91269 A26 1.93560 -0.00001 0.00014 -0.00003 0.00011 1.93570 A27 1.92372 0.00001 -0.00008 -0.00011 -0.00019 1.92354 A28 1.89508 0.00000 0.00000 0.00006 0.00006 1.89514 A29 1.89312 -0.00001 0.00000 0.00004 0.00004 1.89315 A30 1.90283 0.00000 -0.00005 0.00009 0.00004 1.90287 A31 1.90897 -0.00025 -0.00014 0.00002 -0.00012 1.90885 A32 1.77267 -0.00016 0.00002 -0.00006 -0.00003 1.77263 A33 1.95922 0.00012 -0.00041 0.00036 -0.00005 1.95917 D1 -1.05475 -0.00002 0.00012 -0.00165 -0.00153 -1.05628 D2 1.08331 0.00000 -0.00002 -0.00182 -0.00184 1.08147 D3 -3.07954 0.00000 -0.00021 -0.00137 -0.00158 -3.08112 D4 3.14040 -0.00002 0.00003 -0.00175 -0.00172 3.13868 D5 -1.00472 0.00000 -0.00011 -0.00192 -0.00203 -1.00675 D6 1.11562 0.00000 -0.00030 -0.00147 -0.00177 1.11385 D7 1.03887 -0.00002 0.00007 -0.00163 -0.00156 1.03731 D8 -3.10625 0.00000 -0.00007 -0.00180 -0.00187 -3.10812 D9 -0.98592 0.00000 -0.00026 -0.00134 -0.00160 -0.98752 D10 1.24263 -0.00002 -0.00365 -0.01105 -0.01471 1.22792 D11 -0.77455 -0.00001 -0.00377 -0.01083 -0.01460 -0.78915 D12 -2.90411 -0.00004 -0.00422 -0.01128 -0.01549 -2.91961 D13 -2.90602 0.00000 -0.00371 -0.01120 -0.01491 -2.92093 D14 1.35998 0.00001 -0.00384 -0.01097 -0.01481 1.34517 D15 -0.76958 -0.00002 -0.00428 -0.01142 -0.01570 -0.78528 D16 -0.79136 -0.00003 -0.00347 -0.01129 -0.01476 -0.80612 D17 -2.80854 -0.00002 -0.00359 -0.01107 -0.01466 -2.82319 D18 1.34509 -0.00005 -0.00403 -0.01151 -0.01555 1.32954 D19 2.90274 -0.00003 0.00027 -0.00534 -0.00506 2.89767 D20 0.85941 -0.00004 0.00012 -0.00534 -0.00522 0.85419 D21 -1.27388 -0.00002 0.00009 -0.00544 -0.00534 -1.27922 D22 -0.89017 -0.00001 -0.00193 -0.00440 -0.00633 -0.89651 D23 -3.09587 0.00000 -0.00171 -0.00345 -0.00516 -3.10103 D24 1.10853 0.00000 -0.00168 -0.00402 -0.00570 1.10283 D25 1.24402 -0.00001 -0.00224 -0.00438 -0.00661 1.23740 D26 -0.96168 0.00000 -0.00202 -0.00342 -0.00544 -0.96712 D27 -3.04046 0.00000 -0.00199 -0.00399 -0.00598 -3.04645 D28 -3.02514 -0.00001 -0.00209 -0.00419 -0.00628 -3.03143 D29 1.05234 0.00000 -0.00188 -0.00323 -0.00511 1.04723 D30 -1.02644 0.00001 -0.00185 -0.00381 -0.00565 -1.03209 D31 1.14979 -0.00004 -0.00015 -0.00205 -0.00220 1.14759 D32 -0.94225 -0.00004 -0.00023 -0.00208 -0.00231 -0.94456 D33 -3.05116 -0.00004 -0.00021 -0.00210 -0.00231 -3.05347 D34 -1.05993 0.00000 0.00008 -0.00100 -0.00091 -1.06084 D35 3.13121 0.00000 0.00001 -0.00103 -0.00102 3.13019 D36 1.02231 0.00000 0.00003 -0.00105 -0.00102 1.02129 D37 -3.09309 0.00003 -0.00027 -0.00082 -0.00110 -3.09419 D38 1.09805 0.00003 -0.00035 -0.00085 -0.00121 1.09684 D39 -1.01086 0.00003 -0.00033 -0.00087 -0.00120 -1.01207 D40 -2.86704 -0.00002 -0.00036 -0.00107 -0.00143 -2.86847 D41 -0.80018 0.00000 -0.00038 -0.00100 -0.00139 -0.80157 D42 1.29086 0.00000 -0.00026 -0.00127 -0.00153 1.28933 D43 -1.83669 0.00004 0.00351 0.00329 0.00680 -1.82989 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.050931 0.001800 NO RMS Displacement 0.013623 0.001200 NO Predicted change in Energy=-2.345715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.110691 -1.997092 1.353680 2 6 0 -2.473410 -1.239220 0.660848 3 1 0 -2.812186 -1.736904 -0.248513 4 1 0 -3.321809 -0.730215 1.114309 5 6 0 -1.361180 -0.253718 0.348662 6 1 0 -1.032275 0.240543 1.266753 7 6 0 -0.181674 -0.946314 -0.331730 8 1 0 -0.489221 -1.229435 -1.340486 9 1 0 0.032639 -1.873362 0.207030 10 6 0 1.109021 -0.153792 -0.430599 11 1 0 0.942480 0.830410 -0.859302 12 6 0 2.205508 -0.892802 -1.166680 13 1 0 1.919916 -1.025601 -2.210007 14 1 0 2.376703 -1.875505 -0.725347 15 1 0 3.131730 -0.322358 -1.132673 16 8 0 -1.980957 0.720468 -0.490588 17 8 0 -1.138069 1.864182 -0.588783 18 1 0 -1.596166 2.490978 -0.019500 19 8 0 1.530245 0.075808 0.951033 20 8 0 2.432448 1.007081 1.042263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089014 0.000000 3 H 1.768280 1.090595 0.000000 4 H 1.768921 1.088344 1.769300 0.000000 5 C 2.147366 1.518463 2.159138 2.158085 0.000000 6 H 2.485467 2.152600 3.061766 2.491501 1.093327 7 C 2.768727 2.514570 2.748009 3.463838 1.527696 8 H 3.236819 2.818233 2.616504 3.781374 2.136716 9 H 2.433923 2.624570 2.884297 3.658177 2.141503 10 C 4.116789 3.899131 4.232642 4.727711 2.592127 11 H 4.713164 4.273468 4.589300 4.951247 2.818042 12 C 5.118716 5.035091 5.170376 5.981687 3.927588 13 H 5.467126 5.252500 5.171673 6.214017 4.231806 14 H 4.947105 5.084289 5.212595 6.096643 4.213722 15 H 6.039012 5.956084 6.173557 6.845687 4.731310 16 O 3.286836 2.325660 2.605421 2.545203 1.427411 17 O 4.430417 3.602196 3.985759 3.794752 2.326819 18 H 4.721560 3.891890 4.405240 3.826154 2.779230 19 O 4.208973 4.224069 4.856083 4.921256 2.971831 20 O 5.455470 5.409139 6.058196 6.011228 4.057377 6 7 8 9 10 6 H 0.000000 7 C 2.165017 0.000000 8 H 3.041946 1.091940 0.000000 9 H 2.593385 1.093440 1.755501 0.000000 10 C 2.760733 1.517814 2.130559 2.126520 0.000000 11 H 2.961031 2.167672 2.554265 3.045531 1.086360 12 C 4.205865 2.529554 2.721230 2.751351 1.513352 13 H 4.733541 2.819733 2.569350 3.181600 2.141004 14 H 4.479648 2.750204 3.001553 2.522690 2.158284 15 H 4.838701 3.465468 3.738617 3.715478 2.147713 16 O 2.053916 2.457808 2.598024 3.356962 3.211836 17 O 2.467876 2.979875 3.249081 3.996637 3.024344 18 H 2.652711 3.730047 4.100220 4.663881 3.805502 19 O 2.587146 2.370839 3.321590 2.568195 1.462550 20 O 3.555598 3.540796 4.383565 3.841047 2.295301 11 12 13 14 15 11 H 0.000000 12 C 2.158514 0.000000 13 H 2.494908 1.089830 0.000000 14 H 3.065439 1.090774 1.770651 0.000000 15 H 2.489261 1.088324 1.767397 1.774329 0.000000 16 O 2.948647 4.537205 4.606731 5.077735 5.257311 17 O 2.338920 4.372005 4.508934 5.133958 4.827831 18 H 3.147614 5.217155 5.433919 5.945425 5.613110 19 O 2.047488 2.424643 3.370033 2.708203 2.658029 20 O 2.422223 2.922410 3.869334 3.381842 2.643246 16 17 18 19 20 16 O 0.000000 17 O 1.424143 0.000000 18 H 1.872082 0.962709 0.000000 19 O 3.849987 3.562193 4.068099 0.000000 20 O 4.680803 4.017901 4.422558 1.299832 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 2.146433 -1.902257 -1.456487 2 6 0 2.491198 -1.183396 -0.714648 3 1 0 2.825231 -1.731076 0.167319 4 1 0 3.338521 -0.637903 -1.125711 5 6 0 1.362959 -0.231808 -0.357876 6 1 0 1.038943 0.313100 -1.248635 7 6 0 0.184156 -0.978180 0.264385 8 1 0 0.483064 -1.318082 1.258091 9 1 0 -0.011952 -1.873450 -0.331975 10 6 0 -1.117518 -0.208429 0.394328 11 1 0 -0.968569 0.749971 0.883675 12 6 0 -2.213401 -1.003510 1.070437 13 1 0 -1.938756 -1.195724 2.107429 14 1 0 -2.366871 -1.959705 0.568515 15 1 0 -3.146258 -0.443067 1.059032 16 8 0 1.960253 0.697155 0.546431 17 8 0 1.101901 1.822778 0.702601 18 1 0 1.558893 2.488214 0.178043 19 8 0 -1.524918 0.099239 -0.976226 20 8 0 -2.437616 1.023569 -1.022686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2441884 0.9827910 0.8765235 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 498.8362767614 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 = 498.8246743672 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007915 0.001144 -0.001625 Ang= -0.94 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) = -497.865275800 A.U. after 13 cycles NFock= 13 Conv=0.95D-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 -0.000045136 0.000026759 -0.000052703 2 6 -0.000040238 -0.000032650 0.000057344 3 1 0.000027245 0.000033939 0.000042661 4 1 0.000052916 -0.000041688 -0.000010595 5 6 -0.000001976 0.000013032 0.000007409 6 1 -0.000037475 -0.000004946 -0.000113267 7 6 -0.000029748 0.000036183 -0.000014700 8 1 0.000032965 -0.000003261 0.000068562 9 1 -0.000001679 0.000051162 -0.000010154 10 6 -0.000007039 -0.000081777 0.000021688 11 1 -0.000021364 0.000041738 0.000027509 12 6 0.000016800 0.000004197 -0.000027498 13 1 0.000031176 -0.000005844 0.000066025 14 1 -0.000018518 0.000062393 -0.000019437 15 1 -0.000048729 -0.000042157 -0.000016349 16 8 0.000028036 -0.000090654 -0.000001979 17 8 -0.000058458 0.000241580 0.000225129 18 1 0.000129176 -0.000224597 -0.000173190 19 8 0.000236831 0.000273050 -0.000077465 20 8 -0.000244785 -0.000256459 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273050 RMS 0.000095902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353646 RMS 0.000063061 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= -3.15D-06 DEPred=-2.35D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 7.0882D-01 1.5084D-01 Trust test= 1.34D+00 RLast= 5.03D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00038 0.00379 0.00428 0.00464 0.00605 Eigenvalues --- 0.00611 0.01477 0.03308 0.04001 0.04412 Eigenvalues --- 0.04834 0.05091 0.05452 0.05603 0.05654 Eigenvalues --- 0.05709 0.05824 0.07715 0.07916 0.09002 Eigenvalues --- 0.12362 0.15917 0.15999 0.16000 0.16008 Eigenvalues --- 0.16019 0.16262 0.16675 0.16802 0.18663 Eigenvalues --- 0.19267 0.19826 0.24219 0.26198 0.28557 Eigenvalues --- 0.29354 0.30105 0.31619 0.32292 0.33817 Eigenvalues --- 0.33954 0.34043 0.34100 0.34122 0.34212 Eigenvalues --- 0.34286 0.34329 0.35113 0.35339 0.35921 Eigenvalues --- 0.38707 0.45390 0.55573 0.81110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.60327515D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26129 -0.99430 -0.30061 0.05642 -0.02280 Iteration 1 RMS(Cart)= 0.03348246 RMS(Int)= 0.00032790 Iteration 2 RMS(Cart)= 0.00047168 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00007 0.00019 -0.00014 0.00005 2.05799 R2 2.06093 -0.00006 0.00006 -0.00013 -0.00007 2.06085 R3 2.05667 -0.00006 0.00016 -0.00015 0.00001 2.05669 R4 2.86948 0.00002 0.00008 -0.00001 0.00007 2.86955 R5 2.06609 -0.00011 0.00000 -0.00024 -0.00024 2.06585 R6 2.88693 -0.00008 -0.00039 -0.00032 -0.00071 2.88622 R7 2.69742 -0.00012 0.00009 -0.00011 -0.00002 2.69740 R8 2.06347 -0.00007 0.00033 -0.00012 0.00020 2.06367 R9 2.06630 -0.00005 0.00013 -0.00004 0.00009 2.06640 R10 2.86825 -0.00005 0.00033 -0.00023 0.00011 2.86836 R11 2.05292 0.00003 0.00001 0.00020 0.00021 2.05313 R12 2.85982 -0.00002 0.00029 0.00013 0.00043 2.86025 R13 2.76382 -0.00007 -0.00097 -0.00075 -0.00172 2.76210 R14 2.05948 -0.00007 0.00018 -0.00017 0.00002 2.05950 R15 2.06126 -0.00007 0.00008 -0.00013 -0.00005 2.06121 R16 2.05663 -0.00006 0.00012 -0.00016 -0.00005 2.05659 R17 2.69124 0.00005 -0.00054 -0.00005 -0.00058 2.69066 R18 1.81926 -0.00031 0.00050 -0.00042 0.00008 1.81933 R19 2.45633 -0.00035 0.00132 -0.00057 0.00075 2.45708 A1 1.89269 -0.00001 0.00002 -0.00012 -0.00010 1.89259 A2 1.89657 -0.00002 -0.00001 -0.00007 -0.00007 1.89649 A3 1.91612 0.00004 0.00025 0.00045 0.00070 1.91682 A4 1.89514 0.00001 -0.00022 -0.00002 -0.00025 1.89489 A5 1.93080 -0.00003 0.00021 -0.00019 0.00002 1.93081 A6 1.93169 0.00001 -0.00025 -0.00006 -0.00030 1.93139 A7 1.91889 -0.00001 0.00022 0.00000 0.00023 1.91912 A8 1.94213 0.00002 -0.00058 -0.00034 -0.00092 1.94121 A9 1.81912 0.00007 0.00047 0.00050 0.00097 1.82010 A10 1.92482 0.00001 -0.00028 -0.00002 -0.00030 1.92452 A11 1.89210 -0.00003 -0.00004 -0.00038 -0.00042 1.89168 A12 1.96361 -0.00007 0.00026 0.00026 0.00051 1.96412 A13 1.88760 0.00001 -0.00002 0.00033 0.00031 1.88792 A14 1.89257 0.00000 -0.00119 -0.00066 -0.00185 1.89072 A15 2.03626 0.00000 0.00063 0.00069 0.00132 2.03759 A16 1.86561 0.00000 0.00054 0.00005 0.00059 1.86620 A17 1.89095 -0.00002 -0.00146 -0.00091 -0.00237 1.88858 A18 1.88401 0.00001 0.00151 0.00046 0.00198 1.88599 A19 1.94807 -0.00001 -0.00079 -0.00018 -0.00097 1.94710 A20 1.97450 -0.00002 -0.00069 -0.00041 -0.00111 1.97339 A21 1.83936 0.00001 0.00154 -0.00003 0.00151 1.84086 A22 1.94071 0.00003 -0.00045 0.00042 -0.00003 1.94068 A23 1.84909 -0.00002 0.00043 0.00012 0.00055 1.84964 A24 1.90442 0.00000 0.00018 0.00011 0.00029 1.90471 A25 1.91269 0.00003 -0.00011 0.00020 0.00009 1.91278 A26 1.93570 -0.00003 0.00017 -0.00013 0.00004 1.93574 A27 1.92354 0.00003 -0.00032 0.00014 -0.00018 1.92335 A28 1.89514 -0.00001 0.00012 -0.00012 0.00000 1.89515 A29 1.89315 -0.00002 0.00008 -0.00004 0.00004 1.89319 A30 1.90287 0.00000 0.00007 -0.00005 0.00002 1.90288 A31 1.90885 -0.00018 0.00003 -0.00011 -0.00008 1.90877 A32 1.77263 -0.00005 0.00049 0.00032 0.00081 1.77344 A33 1.95917 0.00006 -0.00018 -0.00036 -0.00054 1.95863 D1 -1.05628 -0.00002 -0.00199 -0.00355 -0.00554 -1.06182 D2 1.08147 0.00001 -0.00259 -0.00380 -0.00639 1.07508 D3 -3.08112 -0.00002 -0.00230 -0.00337 -0.00567 -3.08679 D4 3.13868 -0.00001 -0.00231 -0.00357 -0.00587 3.13281 D5 -1.00675 0.00001 -0.00290 -0.00382 -0.00672 -1.01347 D6 1.11385 -0.00002 -0.00261 -0.00339 -0.00600 1.10785 D7 1.03731 -0.00001 -0.00200 -0.00338 -0.00537 1.03194 D8 -3.10812 0.00001 -0.00260 -0.00363 -0.00622 -3.11434 D9 -0.98752 -0.00001 -0.00231 -0.00320 -0.00550 -0.99302 D10 1.22792 0.00000 -0.02236 -0.01548 -0.03784 1.19008 D11 -0.78915 0.00000 -0.02237 -0.01536 -0.03773 -0.82689 D12 -2.91961 -0.00002 -0.02386 -0.01594 -0.03980 -2.95940 D13 -2.92093 0.00002 -0.02267 -0.01572 -0.03839 -2.95932 D14 1.34517 0.00001 -0.02267 -0.01561 -0.03828 1.30690 D15 -0.78528 0.00000 -0.02417 -0.01618 -0.04035 -0.82562 D16 -0.80612 -0.00005 -0.02274 -0.01605 -0.03879 -0.84491 D17 -2.82319 -0.00006 -0.02275 -0.01593 -0.03868 -2.86187 D18 1.32954 -0.00007 -0.02424 -0.01650 -0.04075 1.28879 D19 2.89767 -0.00003 -0.00539 -0.00930 -0.01468 2.88299 D20 0.85419 -0.00005 -0.00586 -0.00938 -0.01524 0.83895 D21 -1.27922 0.00000 -0.00565 -0.00926 -0.01490 -1.29413 D22 -0.89651 0.00001 -0.00916 -0.00379 -0.01295 -0.90946 D23 -3.10103 0.00000 -0.00734 -0.00388 -0.01122 -3.11225 D24 1.10283 0.00000 -0.00817 -0.00376 -0.01193 1.09090 D25 1.23740 0.00001 -0.00991 -0.00360 -0.01351 1.22390 D26 -0.96712 0.00000 -0.00809 -0.00369 -0.01178 -0.97889 D27 -3.04645 0.00000 -0.00892 -0.00357 -0.01249 -3.05894 D28 -3.03143 0.00001 -0.00924 -0.00378 -0.01301 -3.04444 D29 1.04723 0.00000 -0.00742 -0.00386 -0.01128 1.03595 D30 -1.03209 -0.00001 -0.00825 -0.00374 -0.01199 -1.04409 D31 1.14759 -0.00001 -0.00317 -0.00155 -0.00472 1.14287 D32 -0.94456 0.00000 -0.00336 -0.00145 -0.00481 -0.94937 D33 -3.05347 0.00000 -0.00334 -0.00139 -0.00473 -3.05820 D34 -1.06084 -0.00001 -0.00118 -0.00132 -0.00250 -1.06334 D35 3.13019 0.00000 -0.00137 -0.00122 -0.00259 3.12760 D36 1.02129 0.00000 -0.00135 -0.00116 -0.00251 1.01878 D37 -3.09419 0.00000 -0.00156 -0.00177 -0.00333 -3.09752 D38 1.09684 0.00000 -0.00174 -0.00167 -0.00341 1.09342 D39 -1.01207 0.00000 -0.00172 -0.00161 -0.00334 -1.01540 D40 -2.86847 0.00000 -0.00214 -0.00071 -0.00285 -2.87132 D41 -0.80157 -0.00001 -0.00211 -0.00088 -0.00299 -0.80456 D42 1.28933 0.00001 -0.00230 -0.00026 -0.00256 1.28677 D43 -1.82989 0.00001 0.00788 0.00043 0.00831 -1.82158 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.117072 0.001800 NO RMS Displacement 0.033480 0.001200 NO Predicted change in Energy=-4.732915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.133099 -2.014336 1.321030 2 6 0 -2.482950 -1.240528 0.639245 3 1 0 -2.819187 -1.718427 -0.281555 4 1 0 -3.330255 -0.731842 1.095120 5 6 0 -1.359587 -0.259585 0.353501 6 1 0 -1.037238 0.219301 1.281860 7 6 0 -0.178295 -0.953244 -0.321849 8 1 0 -0.488588 -1.255452 -1.324323 9 1 0 0.045048 -1.869287 0.231958 10 6 0 1.105326 -0.152407 -0.443934 11 1 0 0.929007 0.817225 -0.901261 12 6 0 2.206866 -0.903265 -1.160689 13 1 0 1.919087 -1.071754 -2.198255 14 1 0 2.389673 -1.869764 -0.689319 15 1 0 3.127234 -0.322610 -1.148067 16 8 0 -1.960899 0.731648 -0.479177 17 8 0 -1.116414 1.876639 -0.535307 18 1 0 -1.582515 2.489690 0.042451 19 8 0 1.526536 0.120833 0.928768 20 8 0 2.423305 1.060317 0.990173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089039 0.000000 3 H 1.768207 1.090557 0.000000 4 H 1.768900 1.088351 1.769117 0.000000 5 C 2.147925 1.518500 2.159154 2.157905 0.000000 6 H 2.488288 2.152705 3.061763 2.489472 1.093202 7 C 2.765181 2.513498 2.749807 3.462899 1.527322 8 H 3.205965 2.798804 2.594880 3.768679 2.136700 9 H 2.439557 2.636664 2.913811 3.664901 2.139839 10 C 4.131498 3.902949 4.228544 4.730625 2.592911 11 H 4.725760 4.271880 4.567551 4.952419 2.823404 12 C 5.121397 5.034669 5.167066 5.981452 3.927682 13 H 5.449224 5.240022 5.152006 6.206243 4.233295 14 H 4.951552 5.089546 5.226988 6.098907 4.211544 15 H 6.052229 5.959130 6.169203 6.848250 4.731833 16 O 3.287982 2.326561 2.603571 2.548598 1.427400 17 O 4.429370 3.600517 3.986016 3.789928 2.326492 18 H 4.714250 3.883487 4.398020 3.813262 2.775781 19 O 4.255084 4.244185 4.871659 4.933877 2.967382 20 O 5.506702 5.430320 6.068148 6.027130 4.056817 6 7 8 9 10 6 H 0.000000 7 C 2.164377 0.000000 8 H 3.044356 1.092046 0.000000 9 H 2.576012 1.093489 1.756011 0.000000 10 C 2.776169 1.517870 2.128933 2.128074 0.000000 11 H 2.998274 2.167117 2.546477 3.046788 1.086472 12 C 4.213124 2.528862 2.723286 2.747021 1.513578 13 H 4.745301 2.816728 2.567957 3.170808 2.141273 14 H 4.471405 2.751273 3.010814 2.519131 2.158490 15 H 4.851911 3.465091 3.738372 3.714371 2.147763 16 O 2.053509 2.457904 2.613530 3.360714 3.191321 17 O 2.460718 2.988958 3.290395 3.996204 3.010233 18 H 2.643506 3.736087 4.134106 4.656775 3.800228 19 O 2.589847 2.371526 3.321340 2.577000 1.461639 20 O 3.573198 3.541772 4.381643 3.848841 2.294434 11 12 13 14 15 11 H 0.000000 12 C 2.158776 0.000000 13 H 2.496136 1.089839 0.000000 14 H 3.065677 1.090747 1.770639 0.000000 15 H 2.488441 1.088300 1.767408 1.774297 0.000000 16 O 2.921820 4.528539 4.611050 5.073360 5.239081 17 O 2.332386 4.377574 4.546722 5.133410 4.818788 18 H 3.161562 5.226768 5.474109 5.942946 5.613208 19 O 2.047195 2.424346 3.369663 2.706600 2.659345 20 O 2.422714 2.920395 3.868596 3.377454 2.641983 16 17 18 19 20 16 O 0.000000 17 O 1.423836 0.000000 18 H 1.872426 0.962750 0.000000 19 O 3.810197 3.494503 4.007897 0.000000 20 O 4.635542 3.939934 4.357508 1.300229 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 2.204503 -1.864602 -1.463892 2 6 0 2.521595 -1.149414 -0.706288 3 1 0 2.848849 -1.702589 0.174743 4 1 0 3.366552 -0.583339 -1.093736 5 6 0 1.369963 -0.222672 -0.358818 6 1 0 1.056729 0.332471 -1.246957 7 6 0 0.190726 -1.000059 0.222373 8 1 0 0.486228 -1.386360 1.200133 9 1 0 0.000607 -1.865930 -0.417815 10 6 0 -1.113393 -0.240981 0.386701 11 1 0 -0.969431 0.686102 0.934618 12 6 0 -2.212489 -1.077433 1.005774 13 1 0 -1.943336 -1.334303 2.030139 14 1 0 -2.362705 -2.000246 0.444009 15 1 0 -3.145543 -0.517561 1.024474 16 8 0 1.930110 0.700425 0.574777 17 8 0 1.058378 1.817417 0.715202 18 1 0 1.522539 2.490554 0.206943 19 8 0 -1.511103 0.148111 -0.964899 20 8 0 -2.427810 1.070192 -0.961470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507795 0.9953446 0.8750662 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 499.3787269968 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 = 499.3671077937 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.016411 0.002926 -0.003889 Ang= -1.96 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) = -497.865280479 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.000038830 0.000010956 -0.000062446 2 6 -0.000044284 -0.000015449 0.000121351 3 1 0.000029922 0.000022841 0.000026193 4 1 0.000059770 -0.000049665 -0.000004531 5 6 -0.000026491 0.000029985 0.000028686 6 1 -0.000027817 0.000015152 -0.000120745 7 6 -0.000071637 0.000069844 -0.000067421 8 1 0.000030474 -0.000041562 0.000091898 9 1 0.000040629 0.000035796 -0.000034669 10 6 -0.000168242 -0.000194020 -0.000117271 11 1 0.000091518 -0.000051851 0.000045292 12 6 -0.000004787 0.000081590 -0.000033574 13 1 0.000042959 0.000002592 0.000067572 14 1 -0.000029318 0.000054471 -0.000012720 15 1 -0.000034767 -0.000048388 -0.000012683 16 8 -0.000036653 -0.000156642 -0.000048539 17 8 -0.000026372 0.000407314 0.000243035 18 1 0.000118108 -0.000245667 -0.000196383 19 8 0.000560051 0.000568428 0.000040260 20 8 -0.000464232 -0.000495727 0.000046694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568428 RMS 0.000166421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000675624 RMS 0.000091509 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= -4.68D-06 DEPred=-4.73D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.0882D-01 3.8244D-01 Trust test= 9.89D-01 RLast= 1.27D-01 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00043 0.00382 0.00428 0.00464 0.00588 Eigenvalues --- 0.00612 0.01480 0.03332 0.04036 0.04429 Eigenvalues --- 0.04862 0.05080 0.05440 0.05606 0.05654 Eigenvalues --- 0.05708 0.05818 0.07789 0.07932 0.09045 Eigenvalues --- 0.12473 0.15926 0.15994 0.16000 0.16008 Eigenvalues --- 0.16017 0.16202 0.16793 0.16971 0.18580 Eigenvalues --- 0.19301 0.19886 0.24472 0.26129 0.28851 Eigenvalues --- 0.29420 0.30213 0.31747 0.32143 0.33816 Eigenvalues --- 0.33975 0.34047 0.34089 0.34126 0.34221 Eigenvalues --- 0.34250 0.34328 0.34466 0.35620 0.35876 Eigenvalues --- 0.39138 0.45420 0.54067 0.72123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17485715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30503 -0.93833 0.32454 0.35282 -0.04405 Iteration 1 RMS(Cart)= 0.00539341 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00001912 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 2.05799 -0.00006 -0.00011 -0.00002 -0.00013 2.05786 R2 2.06085 -0.00004 -0.00005 -0.00009 -0.00014 2.06072 R3 2.05669 -0.00007 -0.00008 -0.00014 -0.00021 2.05647 R4 2.86955 0.00003 0.00001 0.00003 0.00004 2.86959 R5 2.06585 -0.00010 -0.00007 -0.00028 -0.00035 2.06550 R6 2.88622 0.00000 0.00011 -0.00051 -0.00040 2.88582 R7 2.69740 -0.00002 -0.00012 0.00004 -0.00008 2.69731 R8 2.06367 -0.00008 -0.00013 -0.00005 -0.00017 2.06349 R9 2.06640 -0.00004 -0.00004 -0.00006 -0.00010 2.06629 R10 2.86836 -0.00005 -0.00010 -0.00019 -0.00029 2.86807 R11 2.05313 -0.00008 0.00010 -0.00038 -0.00028 2.05285 R12 2.86025 -0.00007 0.00004 -0.00037 -0.00033 2.85992 R13 2.76210 0.00012 0.00003 -0.00001 0.00002 2.76211 R14 2.05950 -0.00007 -0.00010 -0.00010 -0.00020 2.05930 R15 2.06121 -0.00006 -0.00005 -0.00014 -0.00019 2.06102 R16 2.05659 -0.00006 -0.00008 -0.00008 -0.00016 2.05643 R17 2.69066 0.00018 0.00000 0.00033 0.00033 2.69099 R18 1.81933 -0.00033 -0.00030 -0.00022 -0.00052 1.81882 R19 2.45708 -0.00068 -0.00061 -0.00019 -0.00080 2.45628 A1 1.89259 -0.00002 -0.00005 -0.00020 -0.00025 1.89234 A2 1.89649 -0.00002 -0.00004 0.00003 -0.00001 1.89649 A3 1.91682 0.00004 0.00004 0.00030 0.00034 1.91716 A4 1.89489 0.00001 0.00004 0.00005 0.00009 1.89499 A5 1.93081 -0.00004 -0.00011 -0.00014 -0.00025 1.93057 A6 1.93139 0.00002 0.00011 -0.00004 0.00007 1.93145 A7 1.91912 0.00000 -0.00005 0.00017 0.00012 1.91924 A8 1.94121 -0.00006 0.00013 -0.00052 -0.00040 1.94081 A9 1.82010 0.00007 -0.00006 0.00098 0.00091 1.82101 A10 1.92452 0.00003 0.00010 -0.00017 -0.00006 1.92446 A11 1.89168 -0.00004 -0.00015 -0.00031 -0.00046 1.89122 A12 1.96412 0.00000 0.00002 -0.00009 -0.00008 1.96404 A13 1.88792 -0.00002 0.00010 0.00022 0.00032 1.88823 A14 1.89072 0.00001 0.00014 -0.00040 -0.00026 1.89046 A15 2.03759 0.00008 0.00012 0.00024 0.00036 2.03794 A16 1.86620 -0.00001 -0.00018 0.00000 -0.00019 1.86601 A17 1.88858 0.00001 0.00009 -0.00010 -0.00001 1.88857 A18 1.88599 -0.00008 -0.00030 0.00003 -0.00027 1.88571 A19 1.94710 0.00004 0.00014 0.00036 0.00050 1.94760 A20 1.97339 0.00002 0.00007 -0.00010 -0.00003 1.97336 A21 1.84086 -0.00001 -0.00041 0.00084 0.00043 1.84129 A22 1.94068 -0.00004 0.00025 -0.00091 -0.00067 1.94002 A23 1.84964 -0.00001 -0.00011 0.00006 -0.00005 1.84960 A24 1.90471 -0.00001 0.00000 -0.00015 -0.00014 1.90457 A25 1.91278 0.00004 0.00011 0.00007 0.00019 1.91297 A26 1.93574 -0.00005 -0.00009 -0.00024 -0.00033 1.93542 A27 1.92335 0.00004 0.00019 -0.00009 0.00009 1.92345 A28 1.89515 0.00000 -0.00010 0.00013 0.00003 1.89518 A29 1.89319 -0.00003 -0.00006 0.00004 -0.00002 1.89317 A30 1.90288 0.00000 -0.00006 0.00009 0.00003 1.90292 A31 1.90877 -0.00001 -0.00021 -0.00002 -0.00023 1.90854 A32 1.77344 -0.00010 -0.00024 -0.00030 -0.00054 1.77290 A33 1.95863 0.00019 0.00009 0.00036 0.00045 1.95908 D1 -1.06182 -0.00003 -0.00061 -0.00358 -0.00419 -1.06601 D2 1.07508 -0.00003 -0.00042 -0.00403 -0.00445 1.07063 D3 -3.08679 -0.00001 -0.00038 -0.00382 -0.00420 -3.09098 D4 3.13281 -0.00001 -0.00050 -0.00344 -0.00394 3.12886 D5 -1.01347 -0.00001 -0.00032 -0.00388 -0.00420 -1.01768 D6 1.10785 0.00000 -0.00027 -0.00368 -0.00395 1.10390 D7 1.03194 -0.00001 -0.00056 -0.00338 -0.00394 1.02800 D8 -3.11434 -0.00001 -0.00037 -0.00383 -0.00420 -3.11854 D9 -0.99302 0.00000 -0.00033 -0.00362 -0.00395 -0.99697 D10 1.19008 0.00001 0.00121 -0.00692 -0.00571 1.18437 D11 -0.82689 0.00002 0.00130 -0.00683 -0.00553 -0.83241 D12 -2.95940 0.00005 0.00150 -0.00671 -0.00521 -2.96462 D13 -2.95932 -0.00001 0.00131 -0.00718 -0.00587 -2.96519 D14 1.30690 0.00000 0.00140 -0.00708 -0.00568 1.30122 D15 -0.82562 0.00004 0.00160 -0.00696 -0.00537 -0.83099 D16 -0.84491 -0.00004 0.00120 -0.00775 -0.00655 -0.85146 D17 -2.86187 -0.00003 0.00129 -0.00765 -0.00637 -2.86824 D18 1.28879 0.00001 0.00149 -0.00754 -0.00605 1.28274 D19 2.88299 -0.00006 -0.00171 -0.00640 -0.00811 2.87488 D20 0.83895 -0.00008 -0.00156 -0.00695 -0.00850 0.83045 D21 -1.29413 -0.00010 -0.00159 -0.00646 -0.00805 -1.30218 D22 -0.90946 0.00000 0.00151 -0.00250 -0.00099 -0.91045 D23 -3.11225 0.00000 0.00100 -0.00148 -0.00048 -3.11273 D24 1.09090 0.00001 0.00122 -0.00178 -0.00056 1.09034 D25 1.22390 0.00003 0.00181 -0.00213 -0.00032 1.22358 D26 -0.97889 0.00004 0.00129 -0.00110 0.00019 -0.97870 D27 -3.05894 0.00004 0.00151 -0.00140 0.00011 -3.05883 D28 -3.04444 -0.00002 0.00148 -0.00217 -0.00069 -3.04513 D29 1.03595 -0.00001 0.00097 -0.00115 -0.00017 1.03578 D30 -1.04409 -0.00001 0.00119 -0.00145 -0.00025 -1.04434 D31 1.14287 0.00001 0.00033 -0.00069 -0.00036 1.14251 D32 -0.94937 0.00002 0.00044 -0.00076 -0.00031 -0.94969 D33 -3.05820 0.00002 0.00045 -0.00065 -0.00020 -3.05841 D34 -1.06334 -0.00003 -0.00012 -0.00035 -0.00047 -1.06381 D35 3.12760 -0.00002 -0.00001 -0.00041 -0.00042 3.12718 D36 1.01878 -0.00002 -0.00001 -0.00031 -0.00032 1.01846 D37 -3.09752 0.00001 -0.00013 0.00020 0.00006 -3.09746 D38 1.09342 0.00001 -0.00002 0.00013 0.00011 1.09353 D39 -1.01540 0.00002 -0.00002 0.00024 0.00021 -1.01519 D40 -2.87132 -0.00001 0.00035 -0.00125 -0.00090 -2.87222 D41 -0.80456 0.00003 0.00027 -0.00041 -0.00014 -0.80470 D42 1.28677 -0.00002 0.00050 -0.00153 -0.00103 1.28574 D43 -1.82158 -0.00001 0.00091 -0.00319 -0.00228 -1.82386 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.021699 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-1.235330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.134897 -2.017330 1.314218 2 6 0 -2.483747 -1.240138 0.635887 3 1 0 -2.821140 -1.713826 -0.286577 4 1 0 -3.329910 -0.732021 1.094240 5 6 0 -1.359068 -0.259813 0.353116 6 1 0 -1.038030 0.217970 1.282277 7 6 0 -0.177386 -0.954295 -0.320223 8 1 0 -0.487550 -1.260926 -1.321291 9 1 0 0.047277 -1.867868 0.237012 10 6 0 1.105325 -0.152842 -0.445865 11 1 0 0.928615 0.814571 -0.907366 12 6 0 2.207200 -0.905483 -1.159863 13 1 0 1.919312 -1.078777 -2.196496 14 1 0 2.390964 -1.869628 -0.684300 15 1 0 3.126968 -0.323984 -1.150076 16 8 0 -1.956889 0.733249 -0.479820 17 8 0 -1.115359 1.881160 -0.523825 18 1 0 -1.589302 2.490318 0.051211 19 8 0 1.527118 0.126672 0.925404 20 8 0 2.423554 1.066147 0.982707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088971 0.000000 3 H 1.767934 1.090484 0.000000 4 H 1.768747 1.088238 1.769024 0.000000 5 C 2.148137 1.518519 2.158939 2.157884 0.000000 6 H 2.490120 2.152671 3.061474 2.488082 1.093015 7 C 2.762840 2.512997 2.750901 3.462444 1.527109 8 H 3.198720 2.795672 2.592565 3.767432 2.136682 9 H 2.438154 2.638036 2.919879 3.664749 2.139422 10 C 4.131978 3.903055 4.228377 4.730611 2.592884 11 H 4.726542 4.271729 4.564957 4.953121 2.824289 12 C 5.119676 5.034054 5.167228 5.980858 3.927373 13 H 5.444502 5.237877 5.150045 6.205120 4.233083 14 H 4.949677 5.089397 5.229578 6.098013 4.210757 15 H 6.052057 5.958954 6.169059 6.847973 4.731620 16 O 3.288760 2.327367 2.602393 2.551444 1.427356 17 O 4.429005 3.599988 3.986214 3.788283 2.326410 18 H 4.712934 3.880487 4.393900 3.808030 2.776216 19 O 4.261252 4.247238 4.874801 4.935238 2.967651 20 O 5.513365 5.433308 6.070103 6.028946 4.057435 6 7 8 9 10 6 H 0.000000 7 C 2.164005 0.000000 8 H 3.044459 1.091954 0.000000 9 H 2.573167 1.093434 1.755770 0.000000 10 C 2.778120 1.517716 2.128726 2.127698 0.000000 11 H 3.003026 2.167225 2.546477 3.046610 1.086324 12 C 4.213990 2.528563 2.722880 2.746399 1.513403 13 H 4.746502 2.816388 2.567517 3.170037 2.141177 14 H 4.470290 2.750783 3.010336 2.518270 2.158025 15 H 4.853583 3.464781 3.737903 3.713770 2.147614 16 O 2.052998 2.457623 2.616060 3.361003 3.188020 17 O 2.456458 2.993502 3.301939 3.998225 3.012421 18 H 2.642535 3.741234 4.143604 4.659045 3.807151 19 O 2.591462 2.371795 3.321439 2.577208 1.461648 20 O 3.576550 3.541850 4.381575 3.848531 2.294445 11 12 13 14 15 11 H 0.000000 12 C 2.158037 0.000000 13 H 2.495617 1.089733 0.000000 14 H 3.064825 1.090644 1.770491 0.000000 15 H 2.487564 1.088215 1.767241 1.774166 0.000000 16 O 2.918140 4.526317 4.610353 5.071549 5.235704 17 O 2.337209 4.382844 4.557223 5.136970 4.822053 18 H 3.172838 5.235608 5.486437 5.949170 5.621974 19 O 2.047060 2.424087 3.369448 2.706029 2.658991 20 O 2.422913 2.919715 3.868111 3.376203 2.641215 16 17 18 19 20 16 O 0.000000 17 O 1.424011 0.000000 18 H 1.872006 0.962477 0.000000 19 O 3.805377 3.487287 4.007880 0.000000 20 O 4.630128 3.931639 4.358780 1.299805 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 2.209389 -1.862250 -1.463286 2 6 0 2.524287 -1.146591 -0.705309 3 1 0 2.851755 -1.699447 0.175753 4 1 0 3.368391 -0.578821 -1.091816 5 6 0 1.370625 -0.222221 -0.358173 6 1 0 1.059559 0.335701 -1.245102 7 6 0 0.190707 -1.003279 0.216112 8 1 0 0.485228 -1.398026 1.190687 9 1 0 0.000403 -1.863644 -0.431309 10 6 0 -1.113108 -0.245181 0.385861 11 1 0 -0.969831 0.676942 0.941972 12 6 0 -2.212811 -1.086320 0.997032 13 1 0 -1.944512 -1.352271 2.019188 14 1 0 -2.362896 -2.003989 0.427065 15 1 0 -3.145606 -0.526341 1.020012 16 8 0 1.925750 0.698712 0.580477 17 8 0 1.056544 1.818850 0.713073 18 1 0 1.528889 2.490440 0.210859 19 8 0 -1.510154 0.155783 -0.962470 20 8 0 -2.427011 1.077063 -0.951976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2509913 0.9969490 0.8743744 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 499.4190715210 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 = 499.4074523840 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002083 0.000257 -0.000171 Ang= -0.24 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) = -497.865283084 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 -0.000007801 -0.000004288 -0.000023258 2 6 -0.000029495 0.000035051 0.000068925 3 1 -0.000002082 -0.000002878 -0.000016048 4 1 -0.000006270 -0.000015234 0.000007911 5 6 -0.000029391 -0.000000936 0.000077647 6 1 -0.000005318 0.000027128 -0.000040266 7 6 0.000010045 0.000031505 -0.000008626 8 1 0.000016193 -0.000028106 0.000023809 9 1 0.000039078 -0.000013182 -0.000013159 10 6 -0.000127199 -0.000105587 -0.000115671 11 1 -0.000009430 0.000095706 0.000011768 12 6 0.000025347 0.000027347 -0.000026434 13 1 0.000018202 -0.000006604 0.000004060 14 1 0.000005554 -0.000017278 -0.000002125 15 1 0.000008249 -0.000017298 -0.000005911 16 8 -0.000041403 -0.000103383 -0.000075782 17 8 0.000083889 0.000131640 0.000067931 18 1 0.000025854 -0.000057613 -0.000042516 19 8 0.000250182 0.000261919 0.000091299 20 8 -0.000224203 -0.000237910 0.000016445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261919 RMS 0.000079048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325253 RMS 0.000052776 Search for a local minimum. Step number 9 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 9 DE= -2.61D-06 DEPred=-1.24D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 7.0882D-01 7.8049D-02 Trust test= 2.11D+00 RLast= 2.60D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00047 0.00340 0.00401 0.00464 0.00594 Eigenvalues --- 0.00612 0.01194 0.03276 0.04029 0.04484 Eigenvalues --- 0.04825 0.05074 0.05428 0.05605 0.05656 Eigenvalues --- 0.05687 0.05814 0.07776 0.07942 0.09021 Eigenvalues --- 0.12374 0.15906 0.15989 0.16000 0.16009 Eigenvalues --- 0.16071 0.16186 0.16699 0.16902 0.18593 Eigenvalues --- 0.19339 0.20159 0.24409 0.27083 0.28810 Eigenvalues --- 0.29454 0.30571 0.32049 0.33078 0.33821 Eigenvalues --- 0.33949 0.34040 0.34100 0.34116 0.34222 Eigenvalues --- 0.34291 0.34331 0.34473 0.35450 0.38104 Eigenvalues --- 0.40057 0.47759 0.53487 0.61266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.44081751D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23221 -0.03046 -0.89710 0.56732 0.12802 Iteration 1 RMS(Cart)= 0.00245407 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05786 -0.00001 -0.00013 0.00008 -0.00005 2.05781 R2 2.06072 0.00001 -0.00009 0.00010 0.00002 2.06073 R3 2.05647 0.00000 -0.00014 0.00010 -0.00005 2.05643 R4 2.86959 0.00003 0.00000 0.00001 0.00002 2.86960 R5 2.06550 -0.00002 -0.00013 -0.00002 -0.00016 2.06534 R6 2.88582 0.00002 -0.00005 0.00005 0.00000 2.88582 R7 2.69731 -0.00002 -0.00013 0.00020 0.00007 2.69738 R8 2.06349 -0.00002 -0.00019 0.00011 -0.00008 2.06342 R9 2.06629 0.00001 -0.00009 0.00010 0.00001 2.06630 R10 2.86807 -0.00004 -0.00023 -0.00001 -0.00024 2.86783 R11 2.05285 0.00008 -0.00001 0.00002 0.00002 2.05287 R12 2.85992 0.00006 -0.00014 0.00016 0.00002 2.85994 R13 2.76211 0.00011 0.00013 0.00038 0.00051 2.76262 R14 2.05930 -0.00001 -0.00015 0.00010 -0.00005 2.05924 R15 2.06102 0.00001 -0.00011 0.00011 0.00000 2.06102 R16 2.05643 0.00000 -0.00012 0.00009 -0.00003 2.05640 R17 2.69099 0.00012 0.00012 0.00047 0.00059 2.69158 R18 1.81882 -0.00007 -0.00040 0.00020 -0.00020 1.81862 R19 2.45628 -0.00033 -0.00083 0.00020 -0.00062 2.45565 A1 1.89234 -0.00001 -0.00010 -0.00008 -0.00018 1.89216 A2 1.89649 -0.00001 -0.00002 0.00005 0.00004 1.89652 A3 1.91716 0.00001 0.00011 -0.00009 0.00003 1.91719 A4 1.89499 0.00000 0.00008 -0.00002 0.00006 1.89504 A5 1.93057 -0.00001 -0.00018 0.00000 -0.00018 1.93039 A6 1.93145 0.00003 0.00010 0.00014 0.00024 1.93169 A7 1.91924 -0.00003 -0.00001 0.00019 0.00018 1.91943 A8 1.94081 0.00008 0.00012 0.00012 0.00025 1.94106 A9 1.82101 0.00005 0.00030 0.00007 0.00037 1.82138 A10 1.92446 0.00000 0.00001 0.00007 0.00008 1.92454 A11 1.89122 0.00001 -0.00023 -0.00001 -0.00024 1.89098 A12 1.96404 -0.00012 -0.00019 -0.00044 -0.00063 1.96342 A13 1.88823 0.00003 0.00011 0.00006 0.00017 1.88841 A14 1.89046 0.00008 0.00029 0.00024 0.00053 1.89099 A15 2.03794 -0.00013 -0.00009 -0.00031 -0.00040 2.03755 A16 1.86601 -0.00003 -0.00021 0.00001 -0.00020 1.86581 A17 1.88857 0.00004 0.00029 -0.00004 0.00025 1.88882 A18 1.88571 0.00001 -0.00041 0.00006 -0.00035 1.88537 A19 1.94760 0.00000 0.00030 0.00017 0.00048 1.94808 A20 1.97336 0.00004 0.00015 0.00018 0.00032 1.97369 A21 1.84129 -0.00005 -0.00038 0.00006 -0.00031 1.84098 A22 1.94002 -0.00001 0.00006 -0.00022 -0.00016 1.93985 A23 1.84960 0.00000 -0.00014 -0.00013 -0.00027 1.84933 A24 1.90457 0.00001 -0.00004 -0.00008 -0.00012 1.90445 A25 1.91297 0.00002 0.00013 -0.00002 0.00011 1.91308 A26 1.93542 0.00001 -0.00017 0.00016 -0.00001 1.93540 A27 1.92345 0.00002 0.00018 -0.00010 0.00008 1.92353 A28 1.89518 -0.00001 -0.00006 0.00001 -0.00005 1.89513 A29 1.89317 -0.00002 -0.00004 -0.00003 -0.00008 1.89309 A30 1.90292 -0.00001 -0.00003 -0.00003 -0.00005 1.90287 A31 1.90854 -0.00014 -0.00007 -0.00034 -0.00041 1.90813 A32 1.77290 -0.00003 -0.00007 -0.00046 -0.00053 1.77237 A33 1.95908 0.00007 0.00020 0.00012 0.00032 1.95940 D1 -1.06601 -0.00002 -0.00099 -0.00208 -0.00307 -1.06908 D2 1.07063 0.00002 -0.00090 -0.00177 -0.00267 1.06796 D3 -3.09098 -0.00004 -0.00087 -0.00219 -0.00307 -3.09405 D4 3.12886 -0.00001 -0.00083 -0.00192 -0.00274 3.12612 D5 -1.01768 0.00004 -0.00073 -0.00161 -0.00235 -1.02002 D6 1.10390 -0.00003 -0.00071 -0.00203 -0.00274 1.10115 D7 1.02800 -0.00001 -0.00087 -0.00198 -0.00285 1.02515 D8 -3.11854 0.00003 -0.00078 -0.00168 -0.00246 -3.12100 D9 -0.99697 -0.00004 -0.00076 -0.00209 -0.00285 -0.99982 D10 1.18437 0.00001 0.00258 -0.00263 -0.00005 1.18432 D11 -0.83241 -0.00001 0.00262 -0.00280 -0.00018 -0.83259 D12 -2.96462 0.00000 0.00299 -0.00285 0.00014 -2.96448 D13 -2.96519 0.00004 0.00266 -0.00225 0.00041 -2.96478 D14 1.30122 0.00001 0.00270 -0.00242 0.00028 1.30149 D15 -0.83099 0.00003 0.00307 -0.00248 0.00059 -0.83040 D16 -0.85146 -0.00003 0.00225 -0.00252 -0.00027 -0.85173 D17 -2.86824 -0.00005 0.00228 -0.00269 -0.00040 -2.86864 D18 1.28274 -0.00004 0.00265 -0.00274 -0.00009 1.28265 D19 2.87488 -0.00003 -0.00125 -0.00259 -0.00384 2.87104 D20 0.83045 -0.00003 -0.00128 -0.00284 -0.00412 0.82632 D21 -1.30218 0.00004 -0.00101 -0.00263 -0.00364 -1.30582 D22 -0.91045 0.00004 0.00236 0.00140 0.00376 -0.90669 D23 -3.11273 0.00002 0.00192 0.00141 0.00333 -3.10940 D24 1.09034 0.00002 0.00213 0.00137 0.00350 1.09384 D25 1.22358 0.00003 0.00267 0.00123 0.00390 1.22748 D26 -0.97870 0.00001 0.00223 0.00124 0.00347 -0.97523 D27 -3.05883 0.00000 0.00244 0.00120 0.00364 -3.05518 D28 -3.04513 0.00002 0.00236 0.00125 0.00362 -3.04151 D29 1.03578 0.00000 0.00192 0.00127 0.00319 1.03897 D30 -1.04434 -0.00001 0.00213 0.00123 0.00336 -1.04099 D31 1.14251 0.00002 0.00061 0.00042 0.00103 1.14354 D32 -0.94969 0.00002 0.00072 0.00031 0.00103 -0.94865 D33 -3.05841 0.00002 0.00075 0.00030 0.00105 -3.05735 D34 -1.06381 -0.00001 0.00004 0.00022 0.00026 -1.06354 D35 3.12718 -0.00001 0.00015 0.00012 0.00027 3.12745 D36 1.01846 -0.00001 0.00018 0.00011 0.00029 1.01875 D37 -3.09746 -0.00001 0.00020 0.00055 0.00076 -3.09670 D38 1.09353 -0.00001 0.00031 0.00045 0.00076 1.09429 D39 -1.01519 -0.00001 0.00034 0.00044 0.00078 -1.01441 D40 -2.87222 0.00002 0.00034 -0.00034 0.00000 -2.87222 D41 -0.80470 0.00000 0.00044 -0.00017 0.00027 -0.80443 D42 1.28574 -0.00001 0.00041 -0.00054 -0.00014 1.28560 D43 -1.82386 0.00000 -0.00250 -0.00069 -0.00320 -1.82706 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009550 0.001800 NO RMS Displacement 0.002455 0.001200 NO Predicted change in Energy=-6.961355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.134733 -2.016999 1.314027 2 6 0 -2.483896 -1.239352 0.636418 3 1 0 -2.822420 -1.712647 -0.285844 4 1 0 -3.329335 -0.731029 1.095821 5 6 0 -1.358924 -0.259667 0.352553 6 1 0 -1.038393 0.219951 1.280846 7 6 0 -0.176860 -0.955114 -0.319117 8 1 0 -0.486332 -1.263410 -1.319845 9 1 0 0.048129 -1.867839 0.239383 10 6 0 1.105549 -0.153440 -0.444900 11 1 0 0.928711 0.814942 -0.904339 12 6 0 2.207035 -0.904544 -1.161135 13 1 0 1.918799 -1.075417 -2.198044 14 1 0 2.390867 -1.869826 -0.687906 15 1 0 3.126913 -0.323266 -1.150395 16 8 0 -1.955619 0.732118 -0.482770 17 8 0 -1.115499 1.881564 -0.523686 18 1 0 -1.594356 2.490626 0.047186 19 8 0 1.528605 0.123674 0.926754 20 8 0 2.424814 1.062828 0.985364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088946 0.000000 3 H 1.767804 1.090493 0.000000 4 H 1.768731 1.088214 1.769049 0.000000 5 C 2.148146 1.518527 2.158824 2.158043 0.000000 6 H 2.491387 2.152749 3.061406 2.487370 1.092932 7 C 2.761889 2.513216 2.752081 3.462710 1.527109 8 H 3.197249 2.796034 2.593892 3.768492 2.136780 9 H 2.437621 2.638898 2.922328 3.665117 2.139818 10 C 4.131115 3.902892 4.229109 4.730288 2.592458 11 H 4.725011 4.270824 4.565328 4.951930 2.822735 12 C 5.120052 5.034692 5.168615 5.981249 3.927235 13 H 5.445396 5.238776 5.151866 6.205727 4.232547 14 H 4.950803 5.090643 5.231130 6.099118 4.211424 15 H 6.052027 5.959287 6.170283 6.847985 4.731345 16 O 3.289104 2.327735 2.601346 2.553398 1.427391 17 O 4.428863 3.599787 3.986038 3.788075 2.326354 18 H 4.713341 3.879589 4.391646 3.806422 2.777191 19 O 4.260577 4.247623 4.875848 4.935452 2.968919 20 O 5.512062 5.432976 6.070642 6.028295 4.057846 6 7 8 9 10 6 H 0.000000 7 C 2.164000 0.000000 8 H 3.044457 1.091913 0.000000 9 H 2.573721 1.093440 1.755613 0.000000 10 C 2.777428 1.517588 2.128767 2.127333 0.000000 11 H 2.999757 2.167456 2.548438 3.046447 1.086333 12 C 4.214328 2.528736 2.721801 2.747774 1.513414 13 H 4.746117 2.817201 2.567339 3.173073 2.141245 14 H 4.472468 2.750622 3.007551 2.519581 2.158026 15 H 4.853431 3.464848 3.737396 3.714311 2.147668 16 O 2.052793 2.457136 2.615651 3.360995 3.186910 17 O 2.454229 2.994935 3.304630 3.999291 3.013387 18 H 2.643289 3.743874 4.145995 4.661643 3.810869 19 O 2.593093 2.371622 3.321322 2.574959 1.461918 20 O 3.576528 3.541534 4.381797 3.846288 2.294651 11 12 13 14 15 11 H 0.000000 12 C 2.157936 0.000000 13 H 2.495477 1.089705 0.000000 14 H 3.064755 1.090646 1.770438 0.000000 15 H 2.487600 1.088199 1.767156 1.774122 0.000000 16 O 2.916151 4.523994 4.606567 5.069924 5.233707 17 O 2.336958 4.382690 4.555675 5.137558 4.822044 18 H 3.174773 5.238109 5.486345 5.952806 5.625173 19 O 2.047101 2.424207 3.369634 2.706412 2.658739 20 O 2.422962 2.919836 3.868104 3.376603 2.641149 16 17 18 19 20 16 O 0.000000 17 O 1.424325 0.000000 18 H 1.871821 0.962370 0.000000 19 O 3.807463 3.490737 4.016091 0.000000 20 O 4.631735 3.934638 4.367208 1.299475 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 2.207779 -1.863794 -1.462425 2 6 0 2.523809 -1.147092 -0.705941 3 1 0 2.852617 -1.698894 0.175294 4 1 0 3.367286 -0.579827 -1.094485 5 6 0 1.370534 -0.222547 -0.357952 6 1 0 1.059698 0.336497 -1.244153 7 6 0 0.190210 -1.003272 0.215952 8 1 0 0.484438 -1.398937 1.190198 9 1 0 -0.001237 -1.863161 -0.431774 10 6 0 -1.112812 -0.244118 0.385936 11 1 0 -0.968576 0.679591 0.939177 12 6 0 -2.212304 -1.082800 1.000876 13 1 0 -1.943272 -1.345584 2.023629 14 1 0 -2.363295 -2.002257 0.434035 15 1 0 -3.144873 -0.522438 1.022916 16 8 0 1.925536 0.697414 0.581777 17 8 0 1.058443 1.819982 0.710971 18 1 0 1.535675 2.490481 0.212135 19 8 0 -1.511620 0.153465 -0.963168 20 8 0 -2.427718 1.075050 -0.954302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2505082 0.9963537 0.8744245 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 499.3865147382 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 = 499.3748982636 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000623 -0.000144 0.000136 Ang= 0.07 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) = -497.865283985 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.000002397 -0.000008086 -0.000000913 2 6 -0.000003319 0.000024547 0.000021419 3 1 -0.000009049 -0.000004063 -0.000013634 4 1 -0.000013545 0.000002594 0.000000957 5 6 -0.000031232 -0.000031928 0.000039627 6 1 0.000003676 0.000017134 -0.000002672 7 6 0.000025611 -0.000011156 0.000014803 8 1 -0.000004905 -0.000009628 0.000000168 9 1 0.000014802 -0.000009939 0.000000808 10 6 -0.000004591 -0.000027416 -0.000068219 11 1 -0.000039867 0.000088282 0.000000797 12 6 0.000012568 -0.000004655 -0.000000009 13 1 0.000000925 -0.000004733 -0.000009603 14 1 0.000006836 -0.000019882 -0.000000762 15 1 0.000010963 -0.000001664 0.000001923 16 8 0.000038849 0.000019990 -0.000043360 17 8 0.000010045 -0.000036953 -0.000004083 18 1 0.000000292 0.000020077 0.000012109 19 8 0.000019336 0.000035543 0.000050875 20 8 -0.000034998 -0.000038066 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088282 RMS 0.000024266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115753 RMS 0.000026943 Search for a local minimum. Step number 10 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 9 10 DE= -9.01D-07 DEPred=-6.96D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.57D-02 DXMaxT set to 4.21D-01 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00043 0.00276 0.00390 0.00464 0.00605 Eigenvalues --- 0.00612 0.01145 0.03284 0.03941 0.04454 Eigenvalues --- 0.04842 0.05087 0.05469 0.05608 0.05656 Eigenvalues --- 0.05680 0.05816 0.07880 0.08019 0.08987 Eigenvalues --- 0.12215 0.15908 0.15993 0.16001 0.16010 Eigenvalues --- 0.16097 0.16197 0.16491 0.16993 0.18597 Eigenvalues --- 0.19206 0.20170 0.24503 0.27146 0.28343 Eigenvalues --- 0.29476 0.30468 0.31765 0.32716 0.33825 Eigenvalues --- 0.33958 0.34046 0.34101 0.34122 0.34234 Eigenvalues --- 0.34282 0.34334 0.34835 0.35410 0.37196 Eigenvalues --- 0.39187 0.46324 0.55393 0.59358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.42143278D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83150 -0.98923 0.47927 -0.43980 0.11827 Iteration 1 RMS(Cart)= 0.00791002 RMS(Int)= 0.00002159 Iteration 2 RMS(Cart)= 0.00003211 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00001 -0.00001 0.00005 0.00004 2.05785 R2 2.06073 0.00002 0.00001 0.00004 0.00005 2.06078 R3 2.05643 0.00001 -0.00001 0.00002 0.00001 2.05643 R4 2.86960 0.00001 0.00003 0.00000 0.00002 2.86963 R5 2.06534 0.00001 -0.00015 0.00004 -0.00011 2.06524 R6 2.88582 0.00001 -0.00014 0.00005 -0.00009 2.88573 R7 2.69738 0.00000 0.00006 0.00012 0.00017 2.69755 R8 2.06342 0.00000 0.00001 0.00004 0.00004 2.06346 R9 2.06630 0.00001 0.00005 0.00002 0.00006 2.06637 R10 2.86783 0.00000 -0.00015 0.00009 -0.00007 2.86776 R11 2.05287 0.00009 0.00013 0.00005 0.00018 2.05305 R12 2.85994 0.00004 0.00018 -0.00005 0.00014 2.86007 R13 2.76262 0.00004 -0.00006 0.00013 0.00007 2.76269 R14 2.05924 0.00001 -0.00002 0.00004 0.00002 2.05926 R15 2.06102 0.00002 0.00001 0.00002 0.00004 2.06106 R16 2.05640 0.00001 -0.00002 0.00004 0.00001 2.05641 R17 2.69158 -0.00001 0.00029 -0.00022 0.00008 2.69166 R18 1.81862 0.00002 -0.00009 0.00009 0.00000 1.81862 R19 2.45565 -0.00005 -0.00026 0.00005 -0.00021 2.45544 A1 1.89216 0.00000 -0.00015 -0.00002 -0.00017 1.89199 A2 1.89652 0.00000 0.00001 0.00003 0.00004 1.89656 A3 1.91719 0.00001 0.00018 0.00008 0.00025 1.91744 A4 1.89504 -0.00001 -0.00003 -0.00005 -0.00008 1.89496 A5 1.93039 0.00000 -0.00012 0.00002 -0.00010 1.93029 A6 1.93169 0.00001 0.00010 -0.00005 0.00006 1.93175 A7 1.91943 -0.00002 0.00019 0.00003 0.00022 1.91964 A8 1.94106 0.00007 0.00002 0.00006 0.00008 1.94114 A9 1.82138 0.00003 0.00047 0.00010 0.00057 1.82195 A10 1.92454 -0.00001 -0.00001 -0.00004 -0.00006 1.92448 A11 1.89098 0.00001 -0.00026 -0.00008 -0.00034 1.89064 A12 1.96342 -0.00008 -0.00039 -0.00006 -0.00045 1.96297 A13 1.88841 0.00002 0.00019 -0.00008 0.00011 1.88851 A14 1.89099 0.00005 -0.00001 0.00008 0.00007 1.89106 A15 2.03755 -0.00012 -0.00004 -0.00017 -0.00021 2.03733 A16 1.86581 -0.00002 0.00002 0.00001 0.00003 1.86584 A17 1.88882 0.00003 -0.00044 0.00018 -0.00026 1.88856 A18 1.88537 0.00003 0.00029 0.00000 0.00028 1.88565 A19 1.94808 -0.00001 0.00006 0.00003 0.00009 1.94817 A20 1.97369 0.00002 -0.00003 0.00006 0.00004 1.97372 A21 1.84098 -0.00004 0.00003 -0.00014 -0.00011 1.84087 A22 1.93985 0.00001 -0.00001 0.00006 0.00005 1.93991 A23 1.84933 0.00000 -0.00006 -0.00006 -0.00013 1.84920 A24 1.90445 0.00002 0.00000 0.00003 0.00003 1.90448 A25 1.91308 0.00000 0.00010 -0.00005 0.00005 1.91313 A26 1.93540 0.00001 0.00004 0.00003 0.00007 1.93547 A27 1.92353 0.00000 0.00002 -0.00004 -0.00002 1.92351 A28 1.89513 -0.00001 -0.00005 0.00001 -0.00005 1.89508 A29 1.89309 0.00000 -0.00005 0.00003 -0.00003 1.89307 A30 1.90287 -0.00001 -0.00005 0.00002 -0.00003 1.90284 A31 1.90813 -0.00006 -0.00032 0.00024 -0.00008 1.90805 A32 1.77237 0.00002 -0.00009 0.00009 -0.00001 1.77236 A33 1.95940 0.00000 0.00003 0.00007 0.00010 1.95949 D1 -1.06908 -0.00001 -0.00349 -0.00019 -0.00368 -1.07276 D2 1.06796 0.00002 -0.00336 -0.00019 -0.00355 1.06441 D3 -3.09405 -0.00002 -0.00352 -0.00017 -0.00369 -3.09774 D4 3.12612 0.00000 -0.00334 -0.00023 -0.00357 3.12255 D5 -1.02002 0.00002 -0.00321 -0.00022 -0.00343 -1.02346 D6 1.10115 -0.00002 -0.00338 -0.00020 -0.00358 1.09757 D7 1.02515 0.00000 -0.00330 -0.00014 -0.00344 1.02171 D8 -3.12100 0.00003 -0.00316 -0.00014 -0.00330 -3.12430 D9 -0.99982 -0.00002 -0.00333 -0.00011 -0.00344 -1.00327 D10 1.18432 0.00001 -0.00957 -0.00087 -0.01043 1.17389 D11 -0.83259 -0.00001 -0.00968 -0.00088 -0.01056 -0.84315 D12 -2.96448 -0.00001 -0.01003 -0.00082 -0.01084 -2.97532 D13 -2.96478 0.00003 -0.00931 -0.00082 -0.01013 -2.97491 D14 1.30149 0.00001 -0.00943 -0.00084 -0.01027 1.29123 D15 -0.83040 0.00001 -0.00978 -0.00077 -0.01055 -0.84095 D16 -0.85173 -0.00002 -0.00992 -0.00099 -0.01091 -0.86264 D17 -2.86864 -0.00004 -0.01004 -0.00101 -0.01104 -2.87969 D18 1.28265 -0.00004 -0.01038 -0.00094 -0.01132 1.27133 D19 2.87104 -0.00001 -0.00603 -0.00112 -0.00715 2.86389 D20 0.82632 -0.00001 -0.00637 -0.00116 -0.00753 0.81879 D21 -1.30582 0.00005 -0.00592 -0.00101 -0.00693 -1.31276 D22 -0.90669 0.00004 -0.00013 0.00041 0.00027 -0.90642 D23 -3.10940 0.00001 -0.00015 0.00025 0.00009 -3.10930 D24 1.09384 0.00001 -0.00016 0.00027 0.00011 1.09394 D25 1.22748 0.00001 -0.00027 0.00032 0.00005 1.22753 D26 -0.97523 -0.00001 -0.00029 0.00016 -0.00013 -0.97536 D27 -3.05518 -0.00002 -0.00030 0.00018 -0.00012 -3.05530 D28 -3.04151 0.00002 -0.00033 0.00043 0.00010 -3.04141 D29 1.03897 0.00000 -0.00035 0.00027 -0.00008 1.03889 D30 -1.04099 -0.00001 -0.00036 0.00029 -0.00007 -1.04105 D31 1.14354 0.00001 -0.00034 0.00061 0.00026 1.14381 D32 -0.94865 0.00001 -0.00037 0.00061 0.00024 -0.94841 D33 -3.05735 0.00001 -0.00034 0.00059 0.00025 -3.05711 D34 -1.06354 0.00000 -0.00040 0.00047 0.00006 -1.06348 D35 3.12745 0.00000 -0.00042 0.00047 0.00005 3.12749 D36 1.01875 0.00000 -0.00040 0.00045 0.00005 1.01879 D37 -3.09670 -0.00001 -0.00032 0.00049 0.00017 -3.09653 D38 1.09429 -0.00001 -0.00034 0.00049 0.00015 1.09444 D39 -1.01441 -0.00001 -0.00032 0.00047 0.00015 -1.01426 D40 -2.87222 0.00001 -0.00061 -0.00022 -0.00083 -2.87304 D41 -0.80443 -0.00002 -0.00055 -0.00028 -0.00083 -0.80526 D42 1.28560 0.00000 -0.00059 -0.00023 -0.00082 1.28478 D43 -1.82706 0.00001 -0.00043 0.00112 0.00069 -1.82637 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.026468 0.001800 NO RMS Displacement 0.007906 0.001200 NO Predicted change in Energy=-3.899500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.140986 -2.020832 1.305544 2 6 0 -2.486625 -1.238813 0.631135 3 1 0 -2.825178 -1.706766 -0.293868 4 1 0 -3.331277 -0.730103 1.091564 5 6 0 -1.358296 -0.261211 0.353408 6 1 0 -1.039961 0.215917 1.283672 7 6 0 -0.175418 -0.957936 -0.315387 8 1 0 -0.485175 -1.272948 -1.313956 9 1 0 0.052413 -1.866774 0.248342 10 6 0 1.104675 -0.153685 -0.447711 11 1 0 0.924752 0.811567 -0.912727 12 6 0 2.207332 -0.906253 -1.160750 13 1 0 1.918425 -1.084037 -2.196319 14 1 0 2.394226 -1.868262 -0.682042 15 1 0 3.125725 -0.322553 -1.154497 16 8 0 -1.948870 0.734074 -0.482257 17 8 0 -1.109929 1.884831 -0.509680 18 1 0 -1.594420 2.490104 0.060468 19 8 0 1.528605 0.132874 0.921769 20 8 0 2.423039 1.073961 0.973663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088965 0.000000 3 H 1.767731 1.090518 0.000000 4 H 1.768774 1.088218 1.769019 0.000000 5 C 2.148355 1.518540 2.158782 2.158098 0.000000 6 H 2.493146 2.152877 3.061428 2.486360 1.092877 7 C 2.760547 2.513260 2.753622 3.462783 1.527060 8 H 3.187918 2.791120 2.589284 3.765834 2.136833 9 H 2.439757 2.643403 2.932597 3.667752 2.139854 10 C 4.134544 3.903696 4.228412 4.730676 2.592215 11 H 4.726728 4.269082 4.559272 4.950526 2.822456 12 C 5.121793 5.035343 5.168990 5.981650 3.927144 13 H 5.442375 5.236690 5.148678 6.204419 4.232618 14 H 4.953981 5.093461 5.236309 6.101022 4.211436 15 H 6.055923 5.960410 6.170087 6.848632 4.731172 16 O 3.289779 2.328327 2.600213 2.555734 1.427483 17 O 4.428580 3.599154 3.986004 3.786324 2.326393 18 H 4.711421 3.876405 4.387943 3.801258 2.776924 19 O 4.272193 4.253007 4.880315 4.938827 2.968592 20 O 5.524330 5.437927 6.073126 6.031642 4.057820 6 7 8 9 10 6 H 0.000000 7 C 2.163875 0.000000 8 H 3.045026 1.091935 0.000000 9 H 2.569590 1.093473 1.755678 0.000000 10 C 2.780963 1.517553 2.128557 2.127538 0.000000 11 H 3.006504 2.167563 2.548349 3.046730 1.086427 12 C 4.216560 2.528796 2.721678 2.748056 1.513485 13 H 4.748923 2.817443 2.567401 3.173491 2.141349 14 H 4.472301 2.750673 3.007435 2.519862 2.158154 15 H 4.856703 3.464876 3.737282 3.714541 2.147722 16 O 2.052586 2.456802 2.619593 3.362042 3.180165 17 O 2.450772 2.998730 3.317943 4.000022 3.010624 18 H 2.641133 3.747508 4.156926 4.661518 3.812215 19 O 2.595265 2.371522 3.321162 2.575119 1.461954 20 O 3.581162 3.541502 4.381654 3.846281 2.294668 11 12 13 14 15 11 H 0.000000 12 C 2.158109 0.000000 13 H 2.495659 1.089715 0.000000 14 H 3.064972 1.090666 1.770432 0.000000 15 H 2.487763 1.088205 1.767152 1.774126 0.000000 16 O 2.906719 4.519408 4.604293 5.067007 5.226843 17 O 2.335437 4.383864 4.563974 5.137560 4.819657 18 H 3.179752 5.242131 5.496149 5.954492 5.627340 19 O 2.047105 2.424323 3.369764 2.706669 2.658776 20 O 2.423258 2.919502 3.867864 3.376220 2.640659 16 17 18 19 20 16 O 0.000000 17 O 1.424365 0.000000 18 H 1.871851 0.962370 0.000000 19 O 3.798100 3.475667 4.006452 0.000000 20 O 4.620478 3.916590 4.356532 1.299365 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 2.222155 -1.856616 -1.461215 2 6 0 2.531395 -1.139352 -0.702434 3 1 0 2.859177 -1.690863 0.179396 4 1 0 3.373790 -0.567464 -1.086534 5 6 0 1.372234 -0.220910 -0.357797 6 1 0 1.064552 0.340721 -1.243394 7 6 0 0.191536 -1.008628 0.205556 8 1 0 0.484877 -1.416144 1.175198 9 1 0 0.000563 -1.860565 -0.452787 10 6 0 -1.111374 -0.251310 0.384059 11 1 0 -0.967317 0.665655 0.948635 12 6 0 -2.211557 -1.097229 0.987927 13 1 0 -1.943430 -1.372486 2.007642 14 1 0 -2.362330 -2.009739 0.409874 15 1 0 -3.144036 -0.536975 1.016030 16 8 0 1.916939 0.697692 0.589395 17 8 0 1.048665 1.820326 0.710269 18 1 0 1.531333 2.491175 0.217169 19 8 0 -1.509102 0.162919 -0.960387 20 8 0 -2.425594 1.083798 -0.941012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2518266 0.9992822 0.8741282 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 499.5055524039 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 = 499.4939330621 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003162 0.000669 -0.000904 Ang= -0.38 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) = -497.865284816 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 0.000000357 -0.000000447 0.000001071 2 6 0.000008807 0.000013269 -0.000000273 3 1 -0.000003240 0.000001170 -0.000003379 4 1 -0.000006055 0.000004982 -0.000001559 5 6 -0.000010560 -0.000023748 0.000019733 6 1 0.000004376 0.000003317 0.000002942 7 6 0.000007928 -0.000012313 0.000001930 8 1 -0.000000639 0.000000226 -0.000003616 9 1 -0.000000775 -0.000000986 -0.000000170 10 6 0.000017594 -0.000004571 -0.000017432 11 1 -0.000031664 0.000034865 -0.000004352 12 6 -0.000002675 0.000003790 0.000006426 13 1 -0.000002287 0.000000376 -0.000004962 14 1 -0.000001008 -0.000005875 0.000001348 15 1 0.000003327 -0.000000997 0.000003388 16 8 0.000024424 0.000036815 -0.000022228 17 8 -0.000005610 -0.000060591 -0.000015342 18 1 0.000002150 0.000021486 0.000010851 19 8 -0.000026591 -0.000031917 0.000031941 20 8 0.000022141 0.000021147 -0.000006317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060591 RMS 0.000016019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000089204 RMS 0.000018106 Search for a local minimum. Step number 11 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 9 10 11 DE= -8.31D-07 DEPred=-3.90D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.60D-02 DXMaxT set to 4.21D-01 ITU= 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00065 0.00227 0.00386 0.00462 0.00600 Eigenvalues --- 0.00611 0.01169 0.03280 0.03905 0.04439 Eigenvalues --- 0.04843 0.05081 0.05470 0.05608 0.05655 Eigenvalues --- 0.05678 0.05815 0.07922 0.07970 0.08983 Eigenvalues --- 0.12077 0.15935 0.15989 0.16002 0.16006 Eigenvalues --- 0.16084 0.16188 0.16543 0.17024 0.18590 Eigenvalues --- 0.19082 0.20051 0.24243 0.26330 0.28473 Eigenvalues --- 0.29488 0.30397 0.31685 0.32930 0.33827 Eigenvalues --- 0.33955 0.34054 0.34100 0.34132 0.34240 Eigenvalues --- 0.34261 0.34335 0.34752 0.35298 0.36117 Eigenvalues --- 0.39236 0.45811 0.54040 0.59613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.77423569D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82087 0.51763 -0.63725 0.27137 0.02738 Iteration 1 RMS(Cart)= 0.00445656 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00001 -0.00001 0.00000 2.05785 R2 2.06078 0.00000 0.00004 -0.00003 0.00001 2.06079 R3 2.05643 0.00001 0.00005 -0.00003 0.00002 2.05645 R4 2.86963 -0.00001 -0.00001 -0.00005 -0.00006 2.86957 R5 2.06524 0.00001 0.00008 -0.00002 0.00006 2.06530 R6 2.88573 -0.00002 0.00016 -0.00006 0.00010 2.88582 R7 2.69755 0.00000 0.00002 0.00003 0.00004 2.69760 R8 2.06346 0.00000 0.00001 -0.00002 -0.00001 2.06345 R9 2.06637 0.00000 0.00002 -0.00004 -0.00001 2.06635 R10 2.86776 -0.00001 0.00001 0.00002 0.00003 2.86779 R11 2.05305 0.00004 0.00005 0.00001 0.00006 2.05311 R12 2.86007 0.00000 0.00007 -0.00012 -0.00005 2.86002 R13 2.76269 0.00002 0.00020 0.00000 0.00020 2.76289 R14 2.05926 0.00001 0.00004 -0.00002 0.00002 2.05928 R15 2.06106 0.00000 0.00005 -0.00004 0.00002 2.06108 R16 2.05641 0.00000 0.00004 -0.00002 0.00001 2.05642 R17 2.69166 -0.00004 0.00010 -0.00019 -0.00008 2.69158 R18 1.81862 0.00002 0.00008 -0.00005 0.00003 1.81865 R19 2.45544 0.00003 0.00004 -0.00003 0.00002 2.45546 A1 1.89199 0.00000 0.00005 0.00000 0.00005 1.89203 A2 1.89656 0.00000 0.00001 0.00000 0.00001 1.89657 A3 1.91744 0.00000 -0.00016 0.00007 -0.00008 1.91735 A4 1.89496 0.00000 0.00001 -0.00001 0.00000 1.89496 A5 1.93029 0.00000 0.00003 -0.00001 0.00002 1.93030 A6 1.93175 0.00000 0.00006 -0.00005 0.00001 1.93175 A7 1.91964 -0.00001 -0.00002 -0.00001 -0.00003 1.91961 A8 1.94114 0.00005 0.00021 0.00004 0.00025 1.94139 A9 1.82195 0.00001 -0.00028 0.00008 -0.00019 1.82176 A10 1.92448 -0.00001 0.00006 -0.00006 0.00001 1.92449 A11 1.89064 0.00001 0.00013 -0.00004 0.00009 1.89073 A12 1.96297 -0.00005 -0.00012 -0.00001 -0.00013 1.96284 A13 1.88851 0.00002 -0.00007 -0.00002 -0.00009 1.88843 A14 1.89106 0.00003 0.00029 0.00000 0.00029 1.89136 A15 2.03733 -0.00009 -0.00024 -0.00010 -0.00033 2.03700 A16 1.86584 -0.00001 -0.00003 0.00002 -0.00001 1.86584 A17 1.88856 0.00003 0.00020 0.00009 0.00029 1.88884 A18 1.88565 0.00003 -0.00014 0.00001 -0.00013 1.88552 A19 1.94817 -0.00002 0.00002 -0.00009 -0.00007 1.94810 A20 1.97372 0.00001 0.00014 -0.00001 0.00013 1.97386 A21 1.84087 -0.00001 -0.00026 -0.00001 -0.00027 1.84060 A22 1.93991 0.00001 0.00013 0.00007 0.00021 1.94011 A23 1.84920 0.00000 -0.00007 0.00002 -0.00004 1.84916 A24 1.90448 0.00000 -0.00001 0.00002 0.00000 1.90448 A25 1.91313 0.00000 -0.00003 -0.00002 -0.00005 1.91308 A26 1.93547 0.00000 0.00008 -0.00006 0.00002 1.93549 A27 1.92351 0.00000 0.00001 0.00002 0.00002 1.92353 A28 1.89508 0.00000 -0.00002 0.00001 -0.00001 1.89508 A29 1.89307 0.00000 -0.00002 0.00002 0.00001 1.89307 A30 1.90284 0.00000 -0.00002 0.00003 0.00000 1.90284 A31 1.90805 -0.00004 -0.00005 0.00010 0.00005 1.90809 A32 1.77236 0.00002 -0.00004 0.00013 0.00009 1.77245 A33 1.95949 -0.00002 -0.00003 0.00000 -0.00003 1.95946 D1 -1.07276 0.00000 0.00103 -0.00001 0.00101 -1.07175 D2 1.06441 0.00001 0.00123 -0.00006 0.00117 1.06558 D3 -3.09774 -0.00002 0.00103 0.00000 0.00103 -3.09671 D4 3.12255 0.00000 0.00105 -0.00005 0.00100 3.12355 D5 -1.02346 0.00001 0.00126 -0.00010 0.00116 -1.02230 D6 1.09757 -0.00002 0.00106 -0.00004 0.00101 1.09859 D7 1.02171 0.00000 0.00097 0.00001 0.00098 1.02269 D8 -3.12430 0.00002 0.00118 -0.00005 0.00114 -3.12316 D9 -1.00327 -0.00001 0.00098 0.00001 0.00100 -1.00227 D10 1.17389 0.00001 0.00460 0.00009 0.00468 1.17857 D11 -0.84315 0.00000 0.00452 0.00007 0.00458 -0.83857 D12 -2.97532 0.00000 0.00464 0.00012 0.00476 -2.97057 D13 -2.97491 0.00002 0.00476 0.00006 0.00482 -2.97010 D14 1.29123 0.00001 0.00468 0.00004 0.00472 1.29595 D15 -0.84095 0.00001 0.00480 0.00010 0.00489 -0.83605 D16 -0.86264 0.00000 0.00488 -0.00004 0.00484 -0.85780 D17 -2.87969 -0.00002 0.00480 -0.00006 0.00475 -2.87494 D18 1.27133 -0.00002 0.00492 0.00000 0.00492 1.27625 D19 2.86389 0.00001 0.00281 -0.00012 0.00269 2.86658 D20 0.81879 0.00001 0.00291 -0.00013 0.00278 0.82157 D21 -1.31276 0.00004 0.00282 -0.00003 0.00280 -1.30996 D22 -0.90642 0.00002 0.00187 0.00047 0.00234 -0.90408 D23 -3.10930 0.00001 0.00156 0.00045 0.00201 -3.10729 D24 1.09394 0.00001 0.00166 0.00044 0.00210 1.09605 D25 1.22753 0.00000 0.00178 0.00044 0.00222 1.22975 D26 -0.97536 -0.00001 0.00146 0.00043 0.00189 -0.97346 D27 -3.05530 -0.00001 0.00156 0.00042 0.00198 -3.05331 D28 -3.04141 0.00001 0.00177 0.00053 0.00229 -3.03912 D29 1.03889 0.00001 0.00145 0.00051 0.00196 1.04085 D30 -1.04105 0.00001 0.00155 0.00050 0.00206 -1.03899 D31 1.14381 0.00000 0.00054 0.00020 0.00074 1.14454 D32 -0.94841 0.00000 0.00053 0.00023 0.00076 -0.94765 D33 -3.05711 0.00000 0.00050 0.00023 0.00073 -3.05638 D34 -1.06348 0.00001 0.00029 0.00027 0.00056 -1.06292 D35 3.12749 0.00001 0.00028 0.00030 0.00058 3.12807 D36 1.01879 0.00001 0.00025 0.00030 0.00055 1.01934 D37 -3.09653 0.00000 0.00030 0.00019 0.00049 -3.09604 D38 1.09444 0.00000 0.00029 0.00022 0.00051 1.09495 D39 -1.01426 0.00000 0.00026 0.00022 0.00048 -1.01378 D40 -2.87304 0.00001 0.00049 -0.00017 0.00032 -2.87272 D41 -0.80526 -0.00001 0.00036 -0.00027 0.00010 -0.80516 D42 1.28478 0.00000 0.00048 -0.00016 0.00032 1.28510 D43 -1.82637 0.00000 -0.00075 0.00064 -0.00011 -1.82648 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.015579 0.001800 NO RMS Displacement 0.004457 0.001200 NO Predicted change in Energy=-1.490168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.138712 -2.018538 1.310199 2 6 0 -2.485680 -1.238704 0.633946 3 1 0 -2.824368 -1.709452 -0.289595 4 1 0 -3.330560 -0.729662 1.093610 5 6 0 -1.358569 -0.260692 0.352910 6 1 0 -1.039445 0.218461 1.281899 7 6 0 -0.175828 -0.957328 -0.316338 8 1 0 -0.485202 -1.270045 -1.315741 9 1 0 0.050948 -1.867499 0.245650 10 6 0 1.104997 -0.153744 -0.445775 11 1 0 0.925767 0.813580 -0.906810 12 6 0 2.206973 -0.904433 -1.161790 13 1 0 1.918107 -1.077321 -2.198208 14 1 0 2.392628 -1.868768 -0.687280 15 1 0 3.126049 -0.321834 -1.152743 16 8 0 -1.951328 0.732403 -0.483852 17 8 0 -1.111895 1.882580 -0.517572 18 1 0 -1.594178 2.489971 0.052224 19 8 0 1.529164 0.126930 0.924963 20 8 0 2.424187 1.067251 0.980671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088966 0.000000 3 H 1.767766 1.090523 0.000000 4 H 1.768789 1.088227 1.769032 0.000000 5 C 2.148266 1.518508 2.158769 2.158082 0.000000 6 H 2.492661 2.152852 3.061436 2.486685 1.092908 7 C 2.761287 2.513490 2.753392 3.462965 1.527112 8 H 3.192162 2.793595 2.591863 3.767367 2.136810 9 H 2.439404 2.642090 2.928977 3.667194 2.140110 10 C 4.133105 3.903319 4.229011 4.730281 2.592006 11 H 4.725151 4.268931 4.561815 4.949707 2.821196 12 C 5.122201 5.035613 5.169446 5.981776 3.927061 13 H 5.445419 5.238366 5.151064 6.205275 4.232220 14 H 4.954331 5.093182 5.234556 6.101149 4.211814 15 H 6.054965 5.960236 6.170735 6.848375 4.731018 16 O 3.289591 2.328147 2.600498 2.555055 1.427506 17 O 4.428750 3.599402 3.985879 3.787109 2.326414 18 H 4.712289 3.877653 4.389232 3.803359 2.777062 19 O 4.266703 4.250720 4.878595 4.937521 2.969258 20 O 5.518219 5.435480 6.072148 6.029823 4.057925 6 7 8 9 10 6 H 0.000000 7 C 2.163950 0.000000 8 H 3.044761 1.091930 0.000000 9 H 2.571770 1.093466 1.755662 0.000000 10 C 2.778854 1.517569 2.128779 2.127450 0.000000 11 H 3.001112 2.167553 2.549421 3.046581 1.086459 12 C 4.215654 2.528898 2.721246 2.748968 1.513459 13 H 4.747347 2.817871 2.567447 3.175390 2.141299 14 H 4.473624 2.750506 3.005884 2.520679 2.158153 15 H 4.854971 3.464941 3.737219 3.714947 2.147722 16 O 2.052692 2.456757 2.617510 3.361662 3.182425 17 O 2.452068 2.996964 3.311927 3.999725 3.011043 18 H 2.641891 3.745855 4.151972 4.661694 3.810877 19 O 2.594905 2.371379 3.321139 2.573778 1.462060 20 O 3.578817 3.541360 4.381895 3.845162 2.294741 11 12 13 14 15 11 H 0.000000 12 C 2.158257 0.000000 13 H 2.495587 1.089723 0.000000 14 H 3.065105 1.090674 1.770441 0.000000 15 H 2.488150 1.088212 1.767168 1.774139 0.000000 16 O 2.909150 4.519988 4.602895 5.067290 5.228632 17 O 2.333738 4.381477 4.557023 5.136447 4.819030 18 H 3.174926 5.238755 5.488730 5.953158 5.624833 19 O 2.047186 2.424391 3.369821 2.706974 2.658627 20 O 2.423262 2.919735 3.867890 3.376871 2.640761 16 17 18 19 20 16 O 0.000000 17 O 1.424321 0.000000 18 H 1.871891 0.962387 0.000000 19 O 3.803312 3.484021 4.012593 0.000000 20 O 4.626238 3.925986 4.362730 1.299374 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 2.215977 -1.859955 -1.461516 2 6 0 2.528234 -1.142536 -0.704119 3 1 0 2.856929 -1.693762 0.177555 4 1 0 3.370841 -0.572574 -1.090635 5 6 0 1.371513 -0.221660 -0.357923 6 1 0 1.062291 0.338892 -1.243707 7 6 0 0.190973 -1.006177 0.210347 8 1 0 0.484785 -1.408226 1.182120 9 1 0 -0.000620 -1.861808 -0.442994 10 6 0 -1.111648 -0.247406 0.384874 11 1 0 -0.966640 0.673917 0.942127 12 6 0 -2.211228 -1.088502 0.996461 13 1 0 -1.942165 -1.355495 2.018134 14 1 0 -2.362419 -2.005674 0.425930 15 1 0 -3.143745 -0.528125 1.020865 16 8 0 1.920546 0.697652 0.586111 17 8 0 1.052846 1.820318 0.710243 18 1 0 1.533202 2.490941 0.214550 19 8 0 -1.510865 0.156543 -0.962372 20 8 0 -2.426965 1.077931 -0.949016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2512160 0.9976424 0.8744940 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 499.4499349120 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 = 499.4383173726 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001878 -0.000350 0.000348 Ang= 0.22 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) = -497.865284664 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000001251 0.000002365 -0.000001011 2 6 0.000002714 0.000004673 -0.000005037 3 1 -0.000001301 0.000000878 -0.000000293 4 1 -0.000001617 0.000002283 -0.000002217 5 6 0.000004673 -0.000013931 0.000006200 6 1 -0.000000041 0.000001330 0.000001322 7 6 -0.000005203 -0.000002435 0.000000107 8 1 0.000000033 0.000001245 0.000000316 9 1 -0.000002013 0.000002800 0.000002141 10 6 0.000017997 0.000004729 -0.000013656 11 1 0.000002832 -0.000013093 0.000005475 12 6 -0.000003159 -0.000000720 0.000005341 13 1 0.000000490 0.000000421 0.000001349 14 1 -0.000000833 -0.000001352 0.000000047 15 1 -0.000000043 -0.000001640 0.000001740 16 8 0.000010995 0.000018687 -0.000006511 17 8 -0.000017913 -0.000011935 -0.000000068 18 1 0.000000517 0.000007091 0.000001083 19 8 -0.000026670 -0.000020401 0.000004049 20 8 0.000019791 0.000019005 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026670 RMS 0.000008270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028055 RMS 0.000005852 Search for a local minimum. Step number 12 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 9 10 11 12 DE= 1.52D-07 DEPred=-1.49D-07 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.68D-02 DXMaxT set to 2.11D-01 ITU= -1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00066 0.00253 0.00380 0.00459 0.00597 Eigenvalues --- 0.00612 0.01171 0.03288 0.03947 0.04433 Eigenvalues --- 0.04831 0.05081 0.05454 0.05605 0.05653 Eigenvalues --- 0.05684 0.05814 0.07780 0.07936 0.09010 Eigenvalues --- 0.12167 0.15932 0.15986 0.15997 0.16005 Eigenvalues --- 0.16089 0.16188 0.16598 0.16874 0.18502 Eigenvalues --- 0.18990 0.19946 0.23621 0.26481 0.28744 Eigenvalues --- 0.29495 0.30627 0.31833 0.33115 0.33820 Eigenvalues --- 0.33965 0.34046 0.34104 0.34122 0.34229 Eigenvalues --- 0.34241 0.34338 0.34499 0.35190 0.36674 Eigenvalues --- 0.38388 0.46258 0.53306 0.61982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.93463192D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93386 0.11898 -0.10685 0.07443 -0.02043 Iteration 1 RMS(Cart)= 0.00074720 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05645 0.00000 0.00000 0.00001 0.00000 2.05645 R4 2.86957 -0.00001 0.00001 -0.00001 -0.00001 2.86956 R5 2.06530 0.00000 -0.00001 0.00001 0.00000 2.06529 R6 2.88582 0.00000 -0.00002 0.00001 -0.00001 2.88581 R7 2.69760 0.00001 0.00000 0.00003 0.00003 2.69762 R8 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R9 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R10 2.86779 0.00000 0.00000 0.00001 0.00001 2.86780 R11 2.05311 -0.00001 0.00000 -0.00002 -0.00002 2.05309 R12 2.86002 -0.00001 0.00000 -0.00001 -0.00001 2.86001 R13 2.76289 0.00000 -0.00004 0.00002 -0.00001 2.76288 R14 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R15 2.06108 0.00000 0.00000 0.00000 0.00000 2.06107 R16 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R17 2.69158 -0.00002 -0.00002 -0.00003 -0.00005 2.69153 R18 1.81865 0.00001 0.00000 0.00001 0.00001 1.81866 R19 2.45546 0.00003 0.00001 0.00003 0.00004 2.45550 A1 1.89203 0.00000 -0.00001 0.00000 -0.00001 1.89202 A2 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A3 1.91735 0.00000 0.00002 -0.00001 0.00001 1.91737 A4 1.89496 0.00000 -0.00001 -0.00001 -0.00001 1.89495 A5 1.93030 0.00000 0.00000 0.00001 0.00001 1.93031 A6 1.93175 0.00000 -0.00001 0.00001 0.00000 1.93175 A7 1.91961 0.00000 0.00001 0.00001 0.00002 1.91963 A8 1.94139 -0.00001 -0.00003 0.00002 -0.00001 1.94138 A9 1.82176 -0.00001 0.00004 -0.00002 0.00002 1.82178 A10 1.92449 0.00000 -0.00001 0.00001 0.00001 1.92449 A11 1.89073 0.00000 -0.00002 0.00000 -0.00002 1.89070 A12 1.96284 0.00001 0.00002 -0.00002 0.00000 1.96283 A13 1.88843 0.00000 0.00001 0.00001 0.00002 1.88845 A14 1.89136 -0.00001 -0.00005 0.00000 -0.00005 1.89131 A15 2.03700 0.00002 0.00004 -0.00002 0.00002 2.03702 A16 1.86584 0.00000 0.00001 0.00001 0.00002 1.86586 A17 1.88884 0.00000 -0.00005 0.00001 -0.00004 1.88880 A18 1.88552 0.00000 0.00004 -0.00001 0.00003 1.88555 A19 1.94810 0.00000 -0.00001 -0.00001 -0.00002 1.94808 A20 1.97386 0.00000 -0.00002 0.00003 0.00000 1.97386 A21 1.84060 0.00000 0.00004 -0.00004 0.00000 1.84060 A22 1.94011 0.00000 -0.00002 0.00001 -0.00001 1.94011 A23 1.84916 0.00000 0.00001 -0.00001 0.00000 1.84915 A24 1.90448 0.00000 0.00001 0.00003 0.00003 1.90452 A25 1.91308 0.00000 0.00000 -0.00001 -0.00001 1.91307 A26 1.93549 0.00000 0.00000 0.00001 0.00001 1.93550 A27 1.92353 0.00000 -0.00001 0.00000 0.00000 1.92353 A28 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A29 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89307 A30 1.90284 0.00000 0.00000 0.00000 0.00001 1.90285 A31 1.90809 0.00002 0.00001 0.00001 0.00002 1.90812 A32 1.77245 0.00001 0.00001 0.00003 0.00005 1.77250 A33 1.95946 -0.00001 0.00000 -0.00002 -0.00002 1.95944 D1 -1.07175 0.00000 -0.00018 0.00002 -0.00016 -1.07191 D2 1.06558 0.00000 -0.00021 0.00006 -0.00015 1.06543 D3 -3.09671 0.00000 -0.00018 0.00003 -0.00015 -3.09686 D4 3.12355 0.00000 -0.00019 0.00003 -0.00016 3.12339 D5 -1.02230 0.00000 -0.00022 0.00006 -0.00015 -1.02245 D6 1.09859 0.00000 -0.00019 0.00004 -0.00015 1.09844 D7 1.02269 0.00000 -0.00017 0.00002 -0.00015 1.02254 D8 -3.12316 0.00000 -0.00020 0.00006 -0.00014 -3.12330 D9 -1.00227 0.00000 -0.00017 0.00004 -0.00014 -1.00241 D10 1.17857 0.00000 -0.00098 0.00009 -0.00089 1.17769 D11 -0.83857 0.00000 -0.00096 0.00007 -0.00089 -0.83946 D12 -2.97057 0.00000 -0.00100 0.00010 -0.00091 -2.97147 D13 -2.97010 0.00000 -0.00100 0.00013 -0.00087 -2.97097 D14 1.29595 0.00000 -0.00099 0.00011 -0.00088 1.29507 D15 -0.83605 0.00000 -0.00102 0.00013 -0.00089 -0.83694 D16 -0.85780 0.00000 -0.00102 0.00012 -0.00090 -0.85870 D17 -2.87494 0.00000 -0.00101 0.00010 -0.00090 -2.87585 D18 1.27625 0.00001 -0.00104 0.00013 -0.00092 1.27533 D19 2.86658 0.00000 -0.00051 -0.00015 -0.00066 2.86592 D20 0.82157 0.00000 -0.00053 -0.00015 -0.00068 0.82090 D21 -1.30996 -0.00001 -0.00052 -0.00015 -0.00067 -1.31063 D22 -0.90408 0.00000 -0.00036 0.00012 -0.00024 -0.90432 D23 -3.10729 0.00000 -0.00032 0.00010 -0.00022 -3.10751 D24 1.09605 0.00000 -0.00033 0.00008 -0.00026 1.09579 D25 1.22975 0.00000 -0.00036 0.00013 -0.00023 1.22952 D26 -0.97346 0.00000 -0.00032 0.00011 -0.00021 -0.97367 D27 -3.05331 0.00000 -0.00033 0.00008 -0.00025 -3.05356 D28 -3.03912 0.00000 -0.00036 0.00014 -0.00022 -3.03933 D29 1.04085 0.00000 -0.00031 0.00012 -0.00019 1.04066 D30 -1.03899 0.00000 -0.00033 0.00009 -0.00023 -1.03923 D31 1.14454 0.00000 -0.00010 0.00016 0.00006 1.14460 D32 -0.94765 0.00000 -0.00010 0.00016 0.00006 -0.94759 D33 -3.05638 0.00000 -0.00010 0.00014 0.00005 -3.05633 D34 -1.06292 0.00000 -0.00006 0.00015 0.00009 -1.06283 D35 3.12807 0.00000 -0.00006 0.00015 0.00009 3.12816 D36 1.01934 0.00000 -0.00006 0.00014 0.00008 1.01942 D37 -3.09604 0.00000 -0.00006 0.00014 0.00008 -3.09596 D38 1.09495 0.00000 -0.00006 0.00014 0.00008 1.09503 D39 -1.01378 0.00000 -0.00006 0.00013 0.00007 -1.01371 D40 -2.87272 0.00000 -0.00008 -0.00006 -0.00015 -2.87287 D41 -0.80516 0.00000 -0.00007 -0.00011 -0.00017 -0.80533 D42 1.28510 0.00000 -0.00008 -0.00009 -0.00017 1.28493 D43 -1.82648 0.00000 0.00017 -0.00010 0.00007 -1.82641 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002668 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-8.155313D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.139206 -2.018842 1.309483 2 6 0 -2.485867 -1.238673 0.633459 3 1 0 -2.824501 -1.709005 -0.290314 4 1 0 -3.330720 -0.729611 1.093153 5 6 0 -1.358492 -0.260810 0.352990 6 1 0 -1.039527 0.218055 1.282181 7 6 0 -0.175717 -0.957515 -0.316110 8 1 0 -0.485147 -1.270725 -1.315341 9 1 0 0.051264 -1.867386 0.246278 10 6 0 1.104956 -0.153769 -0.446101 11 1 0 0.925511 0.813205 -0.907765 12 6 0 2.207048 -0.904700 -1.161670 13 1 0 1.918201 -1.078245 -2.197984 14 1 0 2.392865 -1.868725 -0.686595 15 1 0 3.126026 -0.321942 -1.152981 16 8 0 -1.950813 0.732642 -0.483683 17 8 0 -1.111602 1.882983 -0.516176 18 1 0 -1.594364 2.489986 0.053636 19 8 0 1.529078 0.127904 0.924439 20 8 0 2.424061 1.068329 0.979472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088965 0.000000 3 H 1.767760 1.090523 0.000000 4 H 1.768791 1.088228 1.769026 0.000000 5 C 2.148271 1.518504 2.158771 2.158078 0.000000 6 H 2.492739 2.152858 3.061443 2.486638 1.092907 7 C 2.761205 2.513468 2.753445 3.462948 1.527105 8 H 3.191440 2.793157 2.591398 3.767086 2.136818 9 H 2.439569 2.642389 2.929682 3.667362 2.140067 10 C 4.133419 3.903393 4.228908 4.730340 2.592022 11 H 4.725375 4.268850 4.561292 4.949693 2.821291 12 C 5.122287 5.035620 5.169395 5.981785 3.927068 13 H 5.445144 5.238189 5.150756 6.205184 4.232303 14 H 4.954445 5.093283 5.234831 6.101189 4.211747 15 H 6.055234 5.960294 6.170649 6.848422 4.731024 16 O 3.289620 2.328169 2.600454 2.555140 1.427520 17 O 4.428683 3.599305 3.985902 3.786829 2.326424 18 H 4.712062 3.877353 4.388970 3.802805 2.777071 19 O 4.267678 4.251115 4.878884 4.937756 2.969126 20 O 5.519324 5.435934 6.072342 6.030175 4.057930 6 7 8 9 10 6 H 0.000000 7 C 2.163947 0.000000 8 H 3.044819 1.091931 0.000000 9 H 2.571378 1.093466 1.755676 0.000000 10 C 2.779211 1.517573 2.128755 2.127473 0.000000 11 H 3.001906 2.167535 2.549282 3.046587 1.086450 12 C 4.215831 2.528899 2.721305 2.748906 1.513454 13 H 4.747641 2.817893 2.567526 3.175313 2.141289 14 H 4.473482 2.750487 3.005975 2.520585 2.158153 15 H 4.855249 3.464940 3.737261 3.714900 2.147717 16 O 2.052686 2.456761 2.617883 3.361741 3.181959 17 O 2.451788 2.997387 3.313153 3.999857 3.011045 18 H 2.641748 3.746269 4.152999 4.661748 3.811234 19 O 2.594964 2.371375 3.321127 2.573911 1.462053 20 O 3.579251 3.541386 4.381876 3.845278 2.294737 11 12 13 14 15 11 H 0.000000 12 C 2.158240 0.000000 13 H 2.495532 1.089723 0.000000 14 H 3.065092 1.090673 1.770441 0.000000 15 H 2.488163 1.088211 1.767163 1.774141 0.000000 16 O 2.908536 4.519775 4.602979 5.067132 5.228231 17 O 2.334009 4.381926 4.558185 5.136695 4.819201 18 H 3.175792 5.239427 5.490007 5.953511 5.625384 19 O 2.047170 2.424410 3.369827 2.707043 2.658623 20 O 2.423304 2.919662 3.867803 3.376838 2.640637 16 17 18 19 20 16 O 0.000000 17 O 1.424295 0.000000 18 H 1.871904 0.962392 0.000000 19 O 3.802389 3.482652 4.011685 0.000000 20 O 4.625260 3.924479 4.361883 1.299394 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 2.217131 -1.859288 -1.461545 2 6 0 2.528802 -1.141949 -0.703830 3 1 0 2.857309 -1.693289 0.177843 4 1 0 3.371385 -0.571598 -1.089827 5 6 0 1.371620 -0.221558 -0.357906 6 1 0 1.062687 0.339239 -1.243633 7 6 0 0.191039 -1.006659 0.209451 8 1 0 0.484761 -1.409746 1.180821 9 1 0 -0.000483 -1.861577 -0.444843 10 6 0 -1.111598 -0.248079 0.384728 11 1 0 -0.966645 0.672510 0.943188 12 6 0 -2.211293 -1.089920 0.995070 13 1 0 -1.942423 -1.358157 2.016468 14 1 0 -2.362377 -2.006396 0.423394 15 1 0 -3.143812 -0.529571 1.019987 16 8 0 1.919860 0.697597 0.586764 17 8 0 1.052213 1.820346 0.710203 18 1 0 1.533071 2.490976 0.214997 19 8 0 -1.510554 0.157629 -0.962058 20 8 0 -2.426771 1.078912 -0.947651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2513241 0.9979100 0.8744304 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 499.4585758905 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 = 499.4469581103 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 0.000060 -0.000056 Ang= -0.04 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) = -497.865284724 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000001588 0.000000670 -0.000000483 2 6 0.000001651 0.000001340 -0.000002359 3 1 -0.000000524 0.000001360 -0.000000567 4 1 -0.000000202 0.000002036 -0.000001957 5 6 0.000000957 -0.000004953 0.000002900 6 1 -0.000000375 -0.000000016 -0.000001341 7 6 -0.000002564 -0.000001279 0.000000474 8 1 -0.000000191 0.000000584 0.000000030 9 1 -0.000001355 0.000000507 0.000000885 10 6 0.000006317 0.000001464 -0.000001828 11 1 0.000000653 -0.000003238 0.000000587 12 6 -0.000002154 -0.000001303 0.000003955 13 1 0.000000381 -0.000000263 0.000001126 14 1 -0.000000512 -0.000001255 0.000000575 15 1 -0.000000117 -0.000001418 0.000001878 16 8 0.000003025 0.000009066 -0.000003978 17 8 -0.000002725 -0.000002144 -0.000001444 18 1 0.000001033 0.000001243 -0.000000670 19 8 -0.000008839 -0.000008433 0.000001911 20 8 0.000007129 0.000006031 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009066 RMS 0.000002954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009969 RMS 0.000001697 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -5.98D-08 DEPred=-8.16D-09 R= 7.33D+00 Trust test= 7.33D+00 RLast= 3.06D-03 DXMaxT set to 2.11D-01 ITU= 0 -1 0 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00067 0.00251 0.00375 0.00442 0.00597 Eigenvalues --- 0.00609 0.01141 0.03286 0.03980 0.04452 Eigenvalues --- 0.04817 0.05089 0.05478 0.05603 0.05645 Eigenvalues --- 0.05679 0.05808 0.07672 0.07954 0.09003 Eigenvalues --- 0.12174 0.15899 0.15990 0.15997 0.16018 Eigenvalues --- 0.16113 0.16184 0.16598 0.16841 0.18558 Eigenvalues --- 0.19007 0.19966 0.23405 0.26399 0.28271 Eigenvalues --- 0.29539 0.30583 0.32082 0.32523 0.33826 Eigenvalues --- 0.33977 0.34045 0.34104 0.34120 0.34241 Eigenvalues --- 0.34253 0.34343 0.34615 0.35330 0.36690 Eigenvalues --- 0.37429 0.44481 0.52547 0.58016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.41320740D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.30261 -0.27597 -0.03460 0.00655 0.00141 Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R4 2.86956 0.00000 0.00000 0.00000 -0.00001 2.86955 R5 2.06529 0.00000 0.00000 -0.00001 0.00000 2.06529 R6 2.88581 0.00000 0.00000 -0.00001 -0.00001 2.88580 R7 2.69762 0.00001 0.00001 0.00002 0.00002 2.69764 R8 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R9 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R10 2.86780 0.00000 0.00000 0.00000 0.00000 2.86780 R11 2.05309 0.00000 -0.00001 0.00000 0.00000 2.05309 R12 2.86001 0.00000 -0.00001 -0.00001 -0.00001 2.86000 R13 2.76288 0.00000 0.00000 0.00000 0.00000 2.76288 R14 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R15 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R16 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R17 2.69153 0.00000 -0.00002 0.00000 -0.00002 2.69151 R18 1.81866 0.00000 0.00000 0.00000 0.00000 1.81866 R19 2.45550 0.00001 0.00001 0.00001 0.00002 2.45552 A1 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A2 1.89657 0.00000 0.00000 0.00000 0.00000 1.89658 A3 1.91737 0.00000 0.00000 0.00001 0.00001 1.91737 A4 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A5 1.93031 0.00000 0.00000 0.00000 0.00000 1.93031 A6 1.93175 0.00000 0.00000 -0.00001 -0.00001 1.93174 A7 1.91963 0.00000 0.00000 0.00000 0.00000 1.91963 A8 1.94138 0.00000 0.00000 -0.00001 -0.00001 1.94137 A9 1.82178 0.00000 -0.00001 0.00002 0.00001 1.82179 A10 1.92449 0.00000 0.00000 0.00000 0.00000 1.92449 A11 1.89070 0.00000 0.00000 0.00000 0.00000 1.89070 A12 1.96283 0.00000 0.00000 0.00000 0.00000 1.96283 A13 1.88845 0.00000 0.00000 0.00000 0.00000 1.88844 A14 1.89131 0.00000 -0.00001 0.00000 -0.00001 1.89130 A15 2.03702 0.00000 0.00000 0.00000 0.00000 2.03702 A16 1.86586 0.00000 0.00001 0.00000 0.00001 1.86587 A17 1.88880 0.00000 0.00000 0.00000 0.00000 1.88881 A18 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A19 1.94808 0.00000 -0.00001 0.00000 -0.00001 1.94807 A20 1.97386 0.00000 0.00000 0.00000 0.00000 1.97386 A21 1.84060 0.00000 -0.00001 0.00000 -0.00001 1.84059 A22 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A23 1.84915 0.00000 0.00000 0.00001 0.00001 1.84916 A24 1.90452 0.00000 0.00001 0.00000 0.00001 1.90453 A25 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A26 1.93550 0.00000 0.00000 0.00001 0.00001 1.93551 A27 1.92353 0.00000 0.00000 -0.00001 -0.00001 1.92353 A28 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A29 1.89307 0.00000 0.00000 0.00000 0.00000 1.89306 A30 1.90285 0.00000 0.00000 0.00000 0.00001 1.90285 A31 1.90812 0.00001 0.00001 0.00001 0.00002 1.90813 A32 1.77250 0.00000 0.00002 -0.00001 0.00000 1.77250 A33 1.95944 0.00000 -0.00001 -0.00001 -0.00001 1.95943 D1 -1.07191 0.00000 0.00001 -0.00001 0.00001 -1.07190 D2 1.06543 0.00000 0.00002 -0.00002 0.00000 1.06543 D3 -3.09686 0.00000 0.00002 -0.00001 0.00000 -3.09686 D4 3.12339 0.00000 0.00001 -0.00001 0.00000 3.12339 D5 -1.02245 0.00000 0.00002 -0.00002 -0.00001 -1.02246 D6 1.09844 0.00000 0.00001 -0.00002 0.00000 1.09844 D7 1.02254 0.00000 0.00001 -0.00001 0.00001 1.02255 D8 -3.12330 0.00000 0.00002 -0.00002 0.00000 -3.12330 D9 -1.00241 0.00000 0.00002 -0.00001 0.00000 -1.00241 D10 1.17769 0.00000 -0.00006 0.00000 -0.00006 1.17763 D11 -0.83946 0.00000 -0.00006 0.00000 -0.00006 -0.83953 D12 -2.97147 0.00000 -0.00006 0.00000 -0.00006 -2.97153 D13 -2.97097 0.00000 -0.00006 -0.00001 -0.00006 -2.97103 D14 1.29507 0.00000 -0.00006 -0.00001 -0.00007 1.29500 D15 -0.83694 0.00000 -0.00006 -0.00001 -0.00006 -0.83701 D16 -0.85870 0.00000 -0.00006 -0.00001 -0.00007 -0.85876 D17 -2.87585 0.00000 -0.00006 -0.00001 -0.00007 -2.87592 D18 1.27533 0.00000 -0.00006 -0.00001 -0.00007 1.27526 D19 2.86592 0.00000 -0.00007 -0.00002 -0.00009 2.86583 D20 0.82090 0.00000 -0.00007 -0.00003 -0.00010 0.82080 D21 -1.31063 0.00000 -0.00007 -0.00002 -0.00009 -1.31072 D22 -0.90432 0.00000 -0.00002 0.00001 0.00000 -0.90433 D23 -3.10751 0.00000 -0.00002 0.00002 0.00000 -3.10751 D24 1.09579 0.00000 -0.00003 0.00002 -0.00001 1.09578 D25 1.22952 0.00000 -0.00002 0.00001 -0.00001 1.22951 D26 -0.97367 0.00000 -0.00002 0.00002 0.00000 -0.97367 D27 -3.05356 0.00000 -0.00003 0.00002 -0.00001 -3.05357 D28 -3.03933 0.00000 -0.00001 0.00001 0.00000 -3.03933 D29 1.04066 0.00000 -0.00001 0.00002 0.00001 1.04068 D30 -1.03923 0.00000 -0.00002 0.00002 0.00000 -1.03922 D31 1.14460 0.00000 0.00003 0.00004 0.00008 1.14468 D32 -0.94759 0.00000 0.00003 0.00004 0.00007 -0.94752 D33 -3.05633 0.00000 0.00003 0.00003 0.00006 -3.05627 D34 -1.06283 0.00000 0.00004 0.00005 0.00009 -1.06274 D35 3.12816 0.00000 0.00004 0.00004 0.00009 3.12825 D36 1.01942 0.00000 0.00004 0.00004 0.00008 1.01950 D37 -3.09596 0.00000 0.00003 0.00004 0.00008 -3.09589 D38 1.09503 0.00000 0.00004 0.00004 0.00007 1.09511 D39 -1.01371 0.00000 0.00003 0.00003 0.00006 -1.01365 D40 -2.87287 0.00000 -0.00003 -0.00002 -0.00005 -2.87291 D41 -0.80533 0.00000 -0.00004 -0.00002 -0.00006 -0.80539 D42 1.28493 0.00000 -0.00003 -0.00001 -0.00005 1.28488 D43 -1.82641 0.00000 0.00002 0.00006 0.00007 -1.82634 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-5.488260D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5176 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4621 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.405 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6657 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.857 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5727 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5986 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6812 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9867 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.2327 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.38 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2654 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3292 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.4621 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1999 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.364 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.7127 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9057 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2205 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.034 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6169 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0937 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4586 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1599 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9486 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1208 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.611 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.896 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2103 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5799 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4647 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0251 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.327 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5566 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2679 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.4158 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.0449 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.437 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.957 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.5823 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.9358 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5873 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.9521 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.4339 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 67.4765 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -48.0977 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -170.2529 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -170.2239 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 74.202 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -47.9533 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -49.1996 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -164.7738 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 73.071 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 164.2052 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0339 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.0935 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -51.8137 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.0472 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 62.784 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 70.4461 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.7874 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -174.9562 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -174.141 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 59.6255 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -59.5433 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 65.5809 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.2928 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.1147 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.8958 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.2305 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 58.4086 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.3855 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.7407 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.0812 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.6031 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.1422 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 73.6211 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -104.6458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.139206 -2.018842 1.309483 2 6 0 -2.485867 -1.238673 0.633459 3 1 0 -2.824501 -1.709005 -0.290314 4 1 0 -3.330720 -0.729611 1.093153 5 6 0 -1.358492 -0.260810 0.352990 6 1 0 -1.039527 0.218055 1.282181 7 6 0 -0.175717 -0.957515 -0.316110 8 1 0 -0.485147 -1.270725 -1.315341 9 1 0 0.051264 -1.867386 0.246278 10 6 0 1.104956 -0.153769 -0.446101 11 1 0 0.925511 0.813205 -0.907765 12 6 0 2.207048 -0.904700 -1.161670 13 1 0 1.918201 -1.078245 -2.197984 14 1 0 2.392865 -1.868725 -0.686595 15 1 0 3.126026 -0.321942 -1.152981 16 8 0 -1.950813 0.732642 -0.483683 17 8 0 -1.111602 1.882983 -0.516176 18 1 0 -1.594364 2.489986 0.053636 19 8 0 1.529078 0.127904 0.924439 20 8 0 2.424061 1.068329 0.979472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088965 0.000000 3 H 1.767760 1.090523 0.000000 4 H 1.768791 1.088228 1.769026 0.000000 5 C 2.148271 1.518504 2.158771 2.158078 0.000000 6 H 2.492739 2.152858 3.061443 2.486638 1.092907 7 C 2.761205 2.513468 2.753445 3.462948 1.527105 8 H 3.191440 2.793157 2.591398 3.767086 2.136818 9 H 2.439569 2.642389 2.929682 3.667362 2.140067 10 C 4.133419 3.903393 4.228908 4.730340 2.592022 11 H 4.725375 4.268850 4.561292 4.949693 2.821291 12 C 5.122287 5.035620 5.169395 5.981785 3.927068 13 H 5.445144 5.238189 5.150756 6.205184 4.232303 14 H 4.954445 5.093283 5.234831 6.101189 4.211747 15 H 6.055234 5.960294 6.170649 6.848422 4.731024 16 O 3.289620 2.328169 2.600454 2.555140 1.427520 17 O 4.428683 3.599305 3.985902 3.786829 2.326424 18 H 4.712062 3.877353 4.388970 3.802805 2.777071 19 O 4.267678 4.251115 4.878884 4.937756 2.969126 20 O 5.519324 5.435934 6.072342 6.030175 4.057930 6 7 8 9 10 6 H 0.000000 7 C 2.163947 0.000000 8 H 3.044819 1.091931 0.000000 9 H 2.571378 1.093466 1.755676 0.000000 10 C 2.779211 1.517573 2.128755 2.127473 0.000000 11 H 3.001906 2.167535 2.549282 3.046587 1.086450 12 C 4.215831 2.528899 2.721305 2.748906 1.513454 13 H 4.747641 2.817893 2.567526 3.175313 2.141289 14 H 4.473482 2.750487 3.005975 2.520585 2.158153 15 H 4.855249 3.464940 3.737261 3.714900 2.147717 16 O 2.052686 2.456761 2.617883 3.361741 3.181959 17 O 2.451788 2.997387 3.313153 3.999857 3.011045 18 H 2.641748 3.746269 4.152999 4.661748 3.811234 19 O 2.594964 2.371375 3.321127 2.573911 1.462053 20 O 3.579251 3.541386 4.381876 3.845278 2.294737 11 12 13 14 15 11 H 0.000000 12 C 2.158240 0.000000 13 H 2.495532 1.089723 0.000000 14 H 3.065092 1.090673 1.770441 0.000000 15 H 2.488163 1.088211 1.767163 1.774141 0.000000 16 O 2.908536 4.519775 4.602979 5.067132 5.228231 17 O 2.334009 4.381926 4.558185 5.136695 4.819201 18 H 3.175792 5.239427 5.490007 5.953511 5.625384 19 O 2.047170 2.424410 3.369827 2.707043 2.658623 20 O 2.423304 2.919662 3.867803 3.376838 2.640637 16 17 18 19 20 16 O 0.000000 17 O 1.424295 0.000000 18 H 1.871904 0.962392 0.000000 19 O 3.802389 3.482652 4.011685 0.000000 20 O 4.625260 3.924479 4.361883 1.299394 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 2.217131 -1.859288 -1.461545 2 6 0 2.528802 -1.141949 -0.703830 3 1 0 2.857309 -1.693289 0.177843 4 1 0 3.371385 -0.571598 -1.089827 5 6 0 1.371620 -0.221558 -0.357906 6 1 0 1.062687 0.339239 -1.243633 7 6 0 0.191039 -1.006659 0.209451 8 1 0 0.484761 -1.409746 1.180821 9 1 0 -0.000483 -1.861577 -0.444843 10 6 0 -1.111598 -0.248079 0.384728 11 1 0 -0.966645 0.672510 0.943188 12 6 0 -2.211293 -1.089920 0.995070 13 1 0 -1.942423 -1.358157 2.016468 14 1 0 -2.362377 -2.006396 0.423394 15 1 0 -3.143812 -0.529571 1.019987 16 8 0 1.919860 0.697597 0.586764 17 8 0 1.052213 1.820346 0.710203 18 1 0 1.533071 2.490976 0.214997 19 8 0 -1.510554 0.157629 -0.962058 20 8 0 -2.426771 1.078912 -0.947651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2513241 0.9979100 0.8744304 ********************************************************************** 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 -- -19.36667 -19.31829 -19.31628 -19.31594 -10.35181 Alpha occ. eigenvalues -- -10.35057 -10.29925 -10.28898 -10.28642 -1.30202 Alpha occ. eigenvalues -- -1.24242 -1.02902 -0.98897 -0.88503 -0.85459 Alpha occ. eigenvalues -- -0.80249 -0.71190 -0.69483 -0.63698 -0.62629 Alpha occ. eigenvalues -- -0.60008 -0.58621 -0.57879 -0.53910 -0.52745 Alpha occ. eigenvalues -- -0.50376 -0.49893 -0.49186 -0.48760 -0.48174 Alpha occ. eigenvalues -- -0.45632 -0.44101 -0.42741 -0.39002 -0.36742 Alpha occ. eigenvalues -- -0.36158 -0.35494 Alpha virt. eigenvalues -- 0.02884 0.03263 0.03660 0.04265 0.05170 Alpha virt. eigenvalues -- 0.05638 0.05661 0.06718 0.07562 0.08089 Alpha virt. eigenvalues -- 0.08241 0.09257 0.10222 0.10252 0.10989 Alpha virt. eigenvalues -- 0.11765 0.12280 0.12759 0.12812 0.13178 Alpha virt. eigenvalues -- 0.13536 0.14181 0.14413 0.14919 0.15724 Alpha virt. eigenvalues -- 0.15981 0.16166 0.16795 0.17386 0.17979 Alpha virt. eigenvalues -- 0.18564 0.19292 0.19829 0.20008 0.20574 Alpha virt. eigenvalues -- 0.20867 0.21596 0.22079 0.22245 0.22600 Alpha virt. eigenvalues -- 0.23512 0.23763 0.24531 0.25100 0.25772 Alpha virt. eigenvalues -- 0.26194 0.26560 0.27514 0.27883 0.28446 Alpha virt. eigenvalues -- 0.28688 0.29559 0.29729 0.30014 0.30507 Alpha virt. eigenvalues -- 0.30737 0.31396 0.32066 0.32779 0.33370 Alpha virt. eigenvalues -- 0.34130 0.34514 0.34860 0.35362 0.35957 Alpha virt. eigenvalues -- 0.36389 0.37069 0.37378 0.37508 0.37903 Alpha virt. eigenvalues -- 0.38522 0.39035 0.39417 0.39630 0.40345 Alpha virt. eigenvalues -- 0.40504 0.40983 0.41360 0.41885 0.42194 Alpha virt. eigenvalues -- 0.42400 0.43091 0.43858 0.44099 0.44674 Alpha virt. eigenvalues -- 0.45016 0.45413 0.45636 0.45951 0.46322 Alpha virt. eigenvalues -- 0.46931 0.47711 0.47855 0.48593 0.49250 Alpha virt. eigenvalues -- 0.49885 0.51084 0.51198 0.51814 0.52095 Alpha virt. eigenvalues -- 0.52929 0.53095 0.54111 0.54472 0.55308 Alpha virt. eigenvalues -- 0.56033 0.56780 0.57495 0.58117 0.58343 Alpha virt. eigenvalues -- 0.58538 0.59505 0.60372 0.60884 0.61972 Alpha virt. eigenvalues -- 0.62778 0.63088 0.64017 0.64327 0.65467 Alpha virt. eigenvalues -- 0.66796 0.67328 0.68232 0.68853 0.70504 Alpha virt. eigenvalues -- 0.70531 0.70763 0.72001 0.72250 0.73404 Alpha virt. eigenvalues -- 0.74649 0.74858 0.75223 0.75445 0.75680 Alpha virt. eigenvalues -- 0.76281 0.77941 0.78577 0.78982 0.79767 Alpha virt. eigenvalues -- 0.80157 0.81673 0.81811 0.82378 0.82790 Alpha virt. eigenvalues -- 0.83029 0.83644 0.84198 0.85103 0.85706 Alpha virt. eigenvalues -- 0.86623 0.87260 0.88029 0.88341 0.88553 Alpha virt. eigenvalues -- 0.89464 0.90048 0.90141 0.91632 0.92279 Alpha virt. eigenvalues -- 0.92581 0.93726 0.94108 0.94651 0.94728 Alpha virt. eigenvalues -- 0.95610 0.96506 0.97185 0.97755 0.98181 Alpha virt. eigenvalues -- 0.98293 0.99236 0.99901 1.01035 1.01262 Alpha virt. eigenvalues -- 1.02194 1.03424 1.03465 1.04008 1.04499 Alpha virt. eigenvalues -- 1.04970 1.05330 1.05696 1.06735 1.07343 Alpha virt. eigenvalues -- 1.08094 1.08196 1.09193 1.10267 1.10863 Alpha virt. eigenvalues -- 1.11195 1.12022 1.12854 1.13330 1.13995 Alpha virt. eigenvalues -- 1.15103 1.15565 1.16716 1.17172 1.17790 Alpha virt. eigenvalues -- 1.18235 1.18550 1.18907 1.20474 1.22178 Alpha virt. eigenvalues -- 1.22298 1.23123 1.23994 1.24849 1.26175 Alpha virt. eigenvalues -- 1.26176 1.26919 1.27973 1.28861 1.29838 Alpha virt. eigenvalues -- 1.30274 1.30927 1.32215 1.32654 1.33919 Alpha virt. eigenvalues -- 1.34812 1.35214 1.36302 1.37054 1.37602 Alpha virt. eigenvalues -- 1.39104 1.39641 1.40730 1.41395 1.42677 Alpha virt. eigenvalues -- 1.43176 1.43703 1.44579 1.44853 1.45769 Alpha virt. eigenvalues -- 1.47189 1.47515 1.49485 1.49557 1.50232 Alpha virt. eigenvalues -- 1.50482 1.51366 1.51692 1.53047 1.53780 Alpha virt. eigenvalues -- 1.54939 1.55292 1.55570 1.55855 1.56265 Alpha virt. eigenvalues -- 1.57107 1.58224 1.59249 1.59618 1.59955 Alpha virt. eigenvalues -- 1.60912 1.61156 1.62071 1.62578 1.63807 Alpha virt. eigenvalues -- 1.64454 1.64780 1.67046 1.67080 1.68302 Alpha virt. eigenvalues -- 1.68826 1.69720 1.70681 1.72073 1.72657 Alpha virt. eigenvalues -- 1.73227 1.73832 1.74742 1.75700 1.75828 Alpha virt. eigenvalues -- 1.76662 1.77680 1.78303 1.79573 1.80901 Alpha virt. eigenvalues -- 1.81209 1.81896 1.82644 1.84965 1.85176 Alpha virt. eigenvalues -- 1.86165 1.86665 1.87102 1.88586 1.89453 Alpha virt. eigenvalues -- 1.89933 1.90848 1.92019 1.93257 1.94282 Alpha virt. eigenvalues -- 1.95500 1.97347 1.98123 1.99695 2.00000 Alpha virt. eigenvalues -- 2.00424 2.02227 2.02951 2.03264 2.05093 Alpha virt. eigenvalues -- 2.05278 2.07863 2.08411 2.09552 2.09767 Alpha virt. eigenvalues -- 2.11545 2.11952 2.12858 2.13663 2.14820 Alpha virt. eigenvalues -- 2.14930 2.15844 2.17895 2.18488 2.19193 Alpha virt. eigenvalues -- 2.19756 2.21558 2.22099 2.23249 2.23499 Alpha virt. eigenvalues -- 2.26560 2.27194 2.29230 2.29771 2.30496 Alpha virt. eigenvalues -- 2.30913 2.31884 2.34541 2.35551 2.37111 Alpha virt. eigenvalues -- 2.38947 2.39281 2.40243 2.42294 2.42840 Alpha virt. eigenvalues -- 2.43442 2.44980 2.46248 2.47680 2.48577 Alpha virt. eigenvalues -- 2.49856 2.51489 2.52443 2.53804 2.54862 Alpha virt. eigenvalues -- 2.57537 2.58548 2.59702 2.60698 2.63168 Alpha virt. eigenvalues -- 2.65399 2.68138 2.69565 2.70863 2.72526 Alpha virt. eigenvalues -- 2.73871 2.75193 2.75850 2.78904 2.80704 Alpha virt. eigenvalues -- 2.82146 2.83459 2.84646 2.86178 2.88854 Alpha virt. eigenvalues -- 2.89448 2.91559 2.95391 2.97300 2.98331 Alpha virt. eigenvalues -- 3.00008 3.02525 3.03982 3.06085 3.06223 Alpha virt. eigenvalues -- 3.13070 3.14798 3.17692 3.19197 3.20192 Alpha virt. eigenvalues -- 3.20623 3.21896 3.26346 3.26773 3.28528 Alpha virt. eigenvalues -- 3.30239 3.31980 3.32485 3.33683 3.35891 Alpha virt. eigenvalues -- 3.36793 3.37475 3.38306 3.40316 3.43041 Alpha virt. eigenvalues -- 3.44373 3.45470 3.45942 3.48631 3.48863 Alpha virt. eigenvalues -- 3.49612 3.50284 3.51817 3.52758 3.53527 Alpha virt. eigenvalues -- 3.54698 3.55407 3.57032 3.58150 3.59925 Alpha virt. eigenvalues -- 3.60809 3.62119 3.63055 3.63753 3.65389 Alpha virt. eigenvalues -- 3.67614 3.68308 3.68711 3.71865 3.72842 Alpha virt. eigenvalues -- 3.74494 3.75118 3.76095 3.76271 3.79907 Alpha virt. eigenvalues -- 3.81877 3.82754 3.84044 3.85086 3.86100 Alpha virt. eigenvalues -- 3.87501 3.91071 3.91412 3.92253 3.93797 Alpha virt. eigenvalues -- 3.95304 3.96353 3.99281 3.99742 4.00765 Alpha virt. eigenvalues -- 4.01720 4.03602 4.04846 4.05408 4.06830 Alpha virt. eigenvalues -- 4.07036 4.09162 4.10684 4.11523 4.12939 Alpha virt. eigenvalues -- 4.13396 4.14604 4.16219 4.18096 4.18625 Alpha virt. eigenvalues -- 4.19687 4.21371 4.22466 4.25352 4.25472 Alpha virt. eigenvalues -- 4.27801 4.31141 4.31549 4.32226 4.33455 Alpha virt. eigenvalues -- 4.36412 4.37224 4.39102 4.40611 4.43455 Alpha virt. eigenvalues -- 4.44435 4.46481 4.47167 4.48061 4.48992 Alpha virt. eigenvalues -- 4.50164 4.53267 4.54753 4.55689 4.56601 Alpha virt. eigenvalues -- 4.58238 4.58967 4.61392 4.62080 4.63338 Alpha virt. eigenvalues -- 4.64659 4.64970 4.66007 4.68451 4.71581 Alpha virt. eigenvalues -- 4.72500 4.72701 4.75059 4.76275 4.79749 Alpha virt. eigenvalues -- 4.81463 4.83238 4.85029 4.86248 4.89190 Alpha virt. eigenvalues -- 4.90160 4.92692 4.93650 4.95616 4.98697 Alpha virt. eigenvalues -- 5.00225 5.00973 5.02479 5.03239 5.04797 Alpha virt. eigenvalues -- 5.06639 5.07448 5.08970 5.11390 5.13302 Alpha virt. eigenvalues -- 5.13933 5.15344 5.18161 5.18632 5.20144 Alpha virt. eigenvalues -- 5.22001 5.22033 5.24637 5.25945 5.27268 Alpha virt. eigenvalues -- 5.27508 5.29779 5.31280 5.32603 5.34760 Alpha virt. eigenvalues -- 5.36492 5.42573 5.43113 5.45656 5.46906 Alpha virt. eigenvalues -- 5.49402 5.52660 5.54607 5.57450 5.57891 Alpha virt. eigenvalues -- 5.61217 5.62854 5.67516 5.70427 5.71337 Alpha virt. eigenvalues -- 5.79490 5.81967 5.82435 5.85393 5.86646 Alpha virt. eigenvalues -- 5.89150 5.90835 5.93280 5.94059 5.95827 Alpha virt. eigenvalues -- 5.97819 6.02727 6.06325 6.07711 6.10488 Alpha virt. eigenvalues -- 6.17213 6.21117 6.23034 6.24733 6.26631 Alpha virt. eigenvalues -- 6.28636 6.32857 6.37247 6.40844 6.42784 Alpha virt. eigenvalues -- 6.45361 6.47511 6.50872 6.52729 6.54302 Alpha virt. eigenvalues -- 6.55269 6.57967 6.60125 6.62063 6.64305 Alpha virt. eigenvalues -- 6.65885 6.67238 6.71662 6.71903 6.76906 Alpha virt. eigenvalues -- 6.79068 6.79430 6.81653 6.89420 6.92496 Alpha virt. eigenvalues -- 6.92830 6.99658 7.00774 7.01399 7.01814 Alpha virt. eigenvalues -- 7.05015 7.09145 7.11455 7.17115 7.17863 Alpha virt. eigenvalues -- 7.20726 7.25487 7.26930 7.29896 7.34598 Alpha virt. eigenvalues -- 7.40301 7.45969 7.48141 7.64769 7.72797 Alpha virt. eigenvalues -- 7.80007 7.82091 7.98293 8.25265 8.33153 Alpha virt. eigenvalues -- 8.40495 13.44174 14.97432 15.14598 15.65055 Alpha virt. eigenvalues -- 17.43822 17.66005 17.78731 18.05507 19.02604 Beta occ. eigenvalues -- -19.35773 -19.31829 -19.31628 -19.29915 -10.35180 Beta occ. eigenvalues -- -10.35091 -10.29924 -10.28898 -10.28616 -1.27354 Beta occ. eigenvalues -- -1.24239 -1.02877 -0.96501 -0.87590 -0.84547 Beta occ. eigenvalues -- -0.80167 -0.70873 -0.69064 -0.63640 -0.61524 Beta occ. eigenvalues -- -0.59132 -0.57304 -0.55072 -0.53196 -0.51771 Beta occ. eigenvalues -- -0.50086 -0.49292 -0.49069 -0.48549 -0.47128 Beta occ. eigenvalues -- -0.44073 -0.43593 -0.42625 -0.38921 -0.36343 Beta occ. eigenvalues -- -0.34216 Beta virt. eigenvalues -- -0.02554 0.02892 0.03287 0.03721 0.04267 Beta virt. eigenvalues -- 0.05210 0.05659 0.05686 0.06729 0.07587 Beta virt. eigenvalues -- 0.08131 0.08290 0.09280 0.10245 0.10261 Beta virt. eigenvalues -- 0.11055 0.11832 0.12320 0.12774 0.12846 Beta virt. eigenvalues -- 0.13237 0.13634 0.14199 0.14496 0.14978 Beta virt. eigenvalues -- 0.15759 0.16031 0.16313 0.16853 0.17391 Beta virt. eigenvalues -- 0.18168 0.18600 0.19374 0.19887 0.20141 Beta virt. eigenvalues -- 0.20642 0.21033 0.21634 0.22135 0.22399 Beta virt. eigenvalues -- 0.22816 0.23559 0.24290 0.24599 0.25222 Beta virt. eigenvalues -- 0.25897 0.26318 0.26633 0.27541 0.27960 Beta virt. eigenvalues -- 0.28647 0.28832 0.29636 0.29770 0.30164 Beta virt. eigenvalues -- 0.30647 0.30820 0.31451 0.32241 0.32798 Beta virt. eigenvalues -- 0.33393 0.34172 0.34570 0.34891 0.35367 Beta virt. eigenvalues -- 0.35973 0.36448 0.37102 0.37445 0.37550 Beta virt. eigenvalues -- 0.37937 0.38554 0.39089 0.39472 0.39646 Beta virt. eigenvalues -- 0.40366 0.40562 0.41060 0.41387 0.41969 Beta virt. eigenvalues -- 0.42224 0.42484 0.43120 0.43874 0.44155 Beta virt. eigenvalues -- 0.44707 0.45034 0.45473 0.45667 0.46006 Beta virt. eigenvalues -- 0.46360 0.46949 0.47730 0.47879 0.48655 Beta virt. eigenvalues -- 0.49265 0.49908 0.51114 0.51243 0.51856 Beta virt. eigenvalues -- 0.52109 0.52943 0.53112 0.54127 0.54531 Beta virt. eigenvalues -- 0.55307 0.56061 0.56798 0.57540 0.58146 Beta virt. eigenvalues -- 0.58416 0.58602 0.59537 0.60406 0.60921 Beta virt. eigenvalues -- 0.62012 0.62815 0.63177 0.64037 0.64462 Beta virt. eigenvalues -- 0.65514 0.66864 0.67355 0.68261 0.68897 Beta virt. eigenvalues -- 0.70591 0.70633 0.70821 0.72159 0.72310 Beta virt. eigenvalues -- 0.73446 0.74723 0.74909 0.75287 0.75463 Beta virt. eigenvalues -- 0.75775 0.76312 0.78132 0.78722 0.79036 Beta virt. eigenvalues -- 0.79808 0.80336 0.81849 0.81975 0.82602 Beta virt. eigenvalues -- 0.82828 0.83134 0.83720 0.84222 0.85257 Beta virt. eigenvalues -- 0.85806 0.86667 0.87376 0.88084 0.88375 Beta virt. eigenvalues -- 0.88598 0.89616 0.90095 0.90397 0.91691 Beta virt. eigenvalues -- 0.92319 0.92688 0.93782 0.94202 0.94674 Beta virt. eigenvalues -- 0.94832 0.95679 0.96539 0.97251 0.97836 Beta virt. eigenvalues -- 0.98291 0.98343 0.99288 1.00037 1.01160 Beta virt. eigenvalues -- 1.01385 1.02286 1.03454 1.03505 1.04163 Beta virt. eigenvalues -- 1.04565 1.04999 1.05376 1.05796 1.06776 Beta virt. eigenvalues -- 1.07406 1.08120 1.08305 1.09219 1.10316 Beta virt. eigenvalues -- 1.10915 1.11204 1.12084 1.12887 1.13399 Beta virt. eigenvalues -- 1.14043 1.15171 1.15609 1.16730 1.17278 Beta virt. eigenvalues -- 1.17878 1.18289 1.18591 1.18973 1.20525 Beta virt. eigenvalues -- 1.22202 1.22335 1.23190 1.24027 1.24893 Beta virt. eigenvalues -- 1.26200 1.26232 1.26948 1.27998 1.28923 Beta virt. eigenvalues -- 1.29860 1.30311 1.30975 1.32257 1.32706 Beta virt. eigenvalues -- 1.33974 1.34856 1.35295 1.36309 1.37121 Beta virt. eigenvalues -- 1.37704 1.39259 1.39744 1.40921 1.41539 Beta virt. eigenvalues -- 1.42827 1.43268 1.44060 1.44858 1.44913 Beta virt. eigenvalues -- 1.45818 1.47228 1.47554 1.49543 1.49605 Beta virt. eigenvalues -- 1.50340 1.50513 1.51464 1.51743 1.53145 Beta virt. eigenvalues -- 1.53902 1.55053 1.55345 1.55609 1.55905 Beta virt. eigenvalues -- 1.56310 1.57151 1.58283 1.59368 1.59675 Beta virt. eigenvalues -- 1.60045 1.60936 1.61244 1.62105 1.62667 Beta virt. eigenvalues -- 1.63863 1.64499 1.64902 1.67087 1.67131 Beta virt. eigenvalues -- 1.68380 1.68859 1.69770 1.70748 1.72199 Beta virt. eigenvalues -- 1.72742 1.73313 1.73913 1.74797 1.75735 Beta virt. eigenvalues -- 1.75942 1.76731 1.77733 1.78380 1.79614 Beta virt. eigenvalues -- 1.80972 1.81258 1.81972 1.82749 1.84993 Beta virt. eigenvalues -- 1.85254 1.86229 1.86722 1.87169 1.88643 Beta virt. eigenvalues -- 1.89593 1.90065 1.90981 1.92095 1.93327 Beta virt. eigenvalues -- 1.94415 1.95588 1.97502 1.98272 1.99810 Beta virt. eigenvalues -- 2.00148 2.00530 2.02508 2.03170 2.03425 Beta virt. eigenvalues -- 2.05194 2.05547 2.08080 2.08647 2.09661 Beta virt. eigenvalues -- 2.09996 2.11872 2.12280 2.13114 2.13984 Beta virt. eigenvalues -- 2.15151 2.15576 2.16331 2.18388 2.19012 Beta virt. eigenvalues -- 2.19404 2.19992 2.21901 2.22467 2.23693 Beta virt. eigenvalues -- 2.23854 2.27201 2.27533 2.29489 2.30155 Beta virt. eigenvalues -- 2.30898 2.31052 2.32180 2.34663 2.35704 Beta virt. eigenvalues -- 2.37312 2.39120 2.39436 2.40587 2.42715 Beta virt. eigenvalues -- 2.43087 2.43813 2.45250 2.46591 2.47862 Beta virt. eigenvalues -- 2.48659 2.50072 2.51647 2.52710 2.54036 Beta virt. eigenvalues -- 2.55167 2.57694 2.58910 2.59833 2.61056 Beta virt. eigenvalues -- 2.63281 2.65575 2.68464 2.69766 2.70975 Beta virt. eigenvalues -- 2.72770 2.74096 2.75517 2.76108 2.79031 Beta virt. eigenvalues -- 2.80827 2.82381 2.83788 2.84862 2.86326 Beta virt. eigenvalues -- 2.89023 2.89815 2.91632 2.95663 2.97475 Beta virt. eigenvalues -- 2.98613 3.00125 3.02753 3.04262 3.06298 Beta virt. eigenvalues -- 3.06733 3.13187 3.14854 3.17736 3.19343 Beta virt. eigenvalues -- 3.20559 3.20735 3.22061 3.26623 3.27262 Beta virt. eigenvalues -- 3.28600 3.30381 3.32177 3.33255 3.33721 Beta virt. eigenvalues -- 3.35964 3.36982 3.37743 3.38406 3.40467 Beta virt. eigenvalues -- 3.43089 3.44422 3.45567 3.46079 3.48737 Beta virt. eigenvalues -- 3.49054 3.49682 3.50339 3.51922 3.52828 Beta virt. eigenvalues -- 3.53702 3.54859 3.55542 3.57092 3.58255 Beta virt. eigenvalues -- 3.59989 3.60886 3.62244 3.63123 3.63787 Beta virt. eigenvalues -- 3.65412 3.67639 3.68361 3.68785 3.71908 Beta virt. eigenvalues -- 3.72891 3.74525 3.75141 3.76157 3.76340 Beta virt. eigenvalues -- 3.79961 3.81932 3.82792 3.84062 3.85126 Beta virt. eigenvalues -- 3.86175 3.87548 3.91159 3.91444 3.92300 Beta virt. eigenvalues -- 3.93855 3.95341 3.96441 3.99341 3.99799 Beta virt. eigenvalues -- 4.00833 4.01777 4.03633 4.05085 4.05513 Beta virt. eigenvalues -- 4.06885 4.07133 4.09194 4.10793 4.11563 Beta virt. eigenvalues -- 4.13010 4.13462 4.14674 4.16338 4.18178 Beta virt. eigenvalues -- 4.18681 4.19734 4.21556 4.22530 4.25429 Beta virt. eigenvalues -- 4.25561 4.28334 4.31269 4.31752 4.32712 Beta virt. eigenvalues -- 4.33525 4.36743 4.37562 4.39518 4.40844 Beta virt. eigenvalues -- 4.43521 4.44617 4.46630 4.47368 4.48164 Beta virt. eigenvalues -- 4.49476 4.50501 4.54379 4.55002 4.55833 Beta virt. eigenvalues -- 4.56799 4.58429 4.59172 4.61470 4.62254 Beta virt. eigenvalues -- 4.63454 4.65135 4.65199 4.66349 4.68641 Beta virt. eigenvalues -- 4.71822 4.72767 4.73165 4.75136 4.76769 Beta virt. eigenvalues -- 4.79942 4.81751 4.83304 4.85348 4.86306 Beta virt. eigenvalues -- 4.89266 4.90323 4.92732 4.94045 4.95935 Beta virt. eigenvalues -- 4.98791 5.00314 5.01006 5.02528 5.03287 Beta virt. eigenvalues -- 5.04859 5.06681 5.07462 5.09012 5.11562 Beta virt. eigenvalues -- 5.13337 5.14040 5.15484 5.18212 5.18662 Beta virt. eigenvalues -- 5.20232 5.22038 5.22068 5.24692 5.26013 Beta virt. eigenvalues -- 5.27329 5.27568 5.29830 5.31334 5.32633 Beta virt. eigenvalues -- 5.34806 5.36648 5.42620 5.43138 5.45698 Beta virt. eigenvalues -- 5.46952 5.49449 5.52672 5.54699 5.57496 Beta virt. eigenvalues -- 5.57968 5.61309 5.62892 5.67688 5.70465 Beta virt. eigenvalues -- 5.71525 5.80231 5.82166 5.82472 5.85542 Beta virt. eigenvalues -- 5.86698 5.89510 5.91047 5.93328 5.94614 Beta virt. eigenvalues -- 5.96019 5.99539 6.03188 6.06697 6.08437 Beta virt. eigenvalues -- 6.10825 6.17405 6.23582 6.25784 6.26117 Beta virt. eigenvalues -- 6.28022 6.30437 6.33293 6.38060 6.41539 Beta virt. eigenvalues -- 6.44089 6.45485 6.48565 6.51884 6.52897 Beta virt. eigenvalues -- 6.54814 6.56112 6.58328 6.60615 6.63749 Beta virt. eigenvalues -- 6.65465 6.66078 6.68215 6.72037 6.73529 Beta virt. eigenvalues -- 6.77033 6.81476 6.84044 6.85236 6.89985 Beta virt. eigenvalues -- 6.92654 6.94096 7.00861 7.01492 7.02396 Beta virt. eigenvalues -- 7.04164 7.06451 7.09541 7.11567 7.17592 Beta virt. eigenvalues -- 7.20312 7.23537 7.25536 7.27999 7.32448 Beta virt. eigenvalues -- 7.34809 7.41737 7.46246 7.51026 7.64801 Beta virt. eigenvalues -- 7.72813 7.80132 7.82993 7.99554 8.25270 Beta virt. eigenvalues -- 8.34112 8.40576 13.47053 14.97455 15.15957 Beta virt. eigenvalues -- 15.65089 17.43824 17.66011 17.78734 18.05518 Beta virt. eigenvalues -- 19.02607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362383 0.401329 -0.005846 -0.004346 -0.002908 -0.003307 2 C 0.401329 6.312503 0.410773 0.431648 -0.307688 -0.108262 3 H -0.005846 0.410773 0.409224 -0.003882 -0.029627 -0.011882 4 H -0.004346 0.431648 -0.003882 0.378687 -0.039156 -0.025502 5 C -0.002908 -0.307688 -0.029627 -0.039156 5.831995 0.339992 6 H -0.003307 -0.108262 -0.011882 -0.025502 0.339992 0.516193 7 C 0.010282 0.090221 -0.013441 -0.001006 -0.095539 -0.018642 8 H 0.006395 -0.044939 -0.031467 -0.006046 -0.097638 0.016361 9 H -0.021695 -0.035784 -0.006047 0.004671 0.033927 0.007147 10 C -0.000446 -0.042460 0.003669 0.000088 -0.002016 -0.028388 11 H -0.001043 -0.006351 0.000385 -0.000434 0.033416 0.002179 12 C 0.001493 -0.002571 0.000682 -0.000997 -0.039869 0.001591 13 H -0.000067 0.000473 0.000287 0.000109 0.006713 -0.000360 14 H 0.000464 0.000444 -0.000048 -0.000134 0.003745 0.001510 15 H 0.000292 0.000747 -0.000014 -0.000073 -0.005145 -0.000650 16 O -0.009417 0.048289 0.020850 0.020558 -0.177210 -0.084342 17 O 0.000009 0.001726 -0.001325 0.000683 -0.109291 0.005400 18 H 0.000172 -0.006372 -0.001096 -0.000819 0.022021 0.010467 19 O 0.000323 -0.001042 0.000008 -0.000520 0.010868 -0.024486 20 O 0.000157 -0.001801 -0.000101 -0.000105 -0.000050 0.005500 7 8 9 10 11 12 1 H 0.010282 0.006395 -0.021695 -0.000446 -0.001043 0.001493 2 C 0.090221 -0.044939 -0.035784 -0.042460 -0.006351 -0.002571 3 H -0.013441 -0.031467 -0.006047 0.003669 0.000385 0.000682 4 H -0.001006 -0.006046 0.004671 0.000088 -0.000434 -0.000997 5 C -0.095539 -0.097638 0.033927 -0.002016 0.033416 -0.039869 6 H -0.018642 0.016361 0.007147 -0.028388 0.002179 0.001591 7 C 5.990990 0.362399 0.285350 -0.138599 -0.040583 0.050072 8 H 0.362399 0.587842 -0.098381 -0.044235 -0.030959 0.018818 9 H 0.285350 -0.098381 0.747919 -0.056639 0.055048 -0.119436 10 C -0.138599 -0.044235 -0.056639 6.019971 0.287691 -0.336993 11 H -0.040583 -0.030959 0.055048 0.287691 0.588421 -0.184165 12 C 0.050072 0.018818 -0.119436 -0.336993 -0.184165 6.430762 13 H 0.003127 -0.012437 0.006449 0.028108 0.013639 0.366814 14 H -0.022409 -0.000162 -0.042268 -0.047365 -0.016475 0.417385 15 H -0.003681 0.006491 -0.012573 -0.069471 -0.043410 0.479976 16 O 0.072562 0.034825 -0.007074 0.030546 0.015738 -0.006826 17 O 0.068504 -0.006010 0.000180 -0.003213 -0.086036 0.007678 18 H -0.020812 0.001535 -0.000976 0.012017 0.007077 -0.000342 19 O 0.027182 0.003926 -0.017167 -0.074551 -0.042212 0.072831 20 O -0.021377 -0.002825 -0.001996 -0.151332 0.079070 0.022903 13 14 15 16 17 18 1 H -0.000067 0.000464 0.000292 -0.009417 0.000009 0.000172 2 C 0.000473 0.000444 0.000747 0.048289 0.001726 -0.006372 3 H 0.000287 -0.000048 -0.000014 0.020850 -0.001325 -0.001096 4 H 0.000109 -0.000134 -0.000073 0.020558 0.000683 -0.000819 5 C 0.006713 0.003745 -0.005145 -0.177210 -0.109291 0.022021 6 H -0.000360 0.001510 -0.000650 -0.084342 0.005400 0.010467 7 C 0.003127 -0.022409 -0.003681 0.072562 0.068504 -0.020812 8 H -0.012437 -0.000162 0.006491 0.034825 -0.006010 0.001535 9 H 0.006449 -0.042268 -0.012573 -0.007074 0.000180 -0.000976 10 C 0.028108 -0.047365 -0.069471 0.030546 -0.003213 0.012017 11 H 0.013639 -0.016475 -0.043410 0.015738 -0.086036 0.007077 12 C 0.366814 0.417385 0.479976 -0.006826 0.007678 -0.000342 13 H 0.370754 -0.007451 -0.013893 -0.001493 0.000632 -0.000175 14 H -0.007451 0.438765 -0.019318 -0.000419 -0.000202 0.000042 15 H -0.013893 -0.019318 0.404040 0.000108 0.001013 -0.000031 16 O -0.001493 -0.000419 0.000108 8.743934 -0.213902 0.019547 17 O 0.000632 -0.000202 0.001013 -0.213902 8.418146 0.165345 18 H -0.000175 0.000042 -0.000031 0.019547 0.165345 0.669460 19 O -0.002418 0.030787 0.003072 0.003962 -0.006310 0.000675 20 O -0.002280 0.010801 -0.010668 0.001416 -0.004884 0.000234 19 20 1 H 0.000323 0.000157 2 C -0.001042 -0.001801 3 H 0.000008 -0.000101 4 H -0.000520 -0.000105 5 C 0.010868 -0.000050 6 H -0.024486 0.005500 7 C 0.027182 -0.021377 8 H 0.003926 -0.002825 9 H -0.017167 -0.001996 10 C -0.074551 -0.151332 11 H -0.042212 0.079070 12 C 0.072831 0.022903 13 H -0.002418 -0.002280 14 H 0.030787 0.010801 15 H 0.003072 -0.010668 16 O 0.003962 0.001416 17 O -0.006310 -0.004884 18 H 0.000675 0.000234 19 O 8.540341 -0.304516 20 O -0.304516 8.799687 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000381 -0.001331 -0.001037 0.000332 0.000672 0.000542 2 C -0.001331 0.032163 0.006256 -0.001994 -0.024425 -0.010326 3 H -0.001037 0.006256 0.003074 -0.000230 -0.004095 -0.001729 4 H 0.000332 -0.001994 -0.000230 -0.000409 0.001347 0.000589 5 C 0.000672 -0.024425 -0.004095 0.001347 0.024872 0.005297 6 H 0.000542 -0.010326 -0.001729 0.000589 0.005297 0.008558 7 C -0.000395 0.012288 0.000913 -0.000208 -0.010035 -0.007686 8 H -0.000532 0.001948 0.000107 0.000263 -0.001282 -0.001591 9 H 0.001294 -0.009807 -0.001275 -0.000361 0.007177 0.006430 10 C 0.000406 -0.006536 -0.001655 0.000336 -0.002338 0.003268 11 H 0.000135 -0.000211 0.000032 -0.000050 -0.003077 0.002227 12 C -0.000343 -0.000465 -0.000254 0.000126 0.003520 -0.001495 13 H -0.000020 0.000118 0.000060 -0.000002 -0.000201 -0.000084 14 H -0.000018 -0.000004 -0.000071 0.000021 -0.000280 -0.000134 15 H -0.000010 -0.000065 -0.000029 0.000011 0.000921 0.000050 16 O 0.000062 -0.001147 -0.000390 0.000169 -0.000016 0.000760 17 O -0.000125 0.000004 -0.000005 -0.000012 0.000960 -0.000243 18 H 0.000015 0.000005 -0.000017 0.000007 -0.000464 0.000195 19 O -0.000212 0.002923 0.000494 -0.000059 0.001440 -0.004519 20 O 0.000064 -0.000416 -0.000059 -0.000012 -0.002713 0.001418 7 8 9 10 11 12 1 H -0.000395 -0.000532 0.001294 0.000406 0.000135 -0.000343 2 C 0.012288 0.001948 -0.009807 -0.006536 -0.000211 -0.000465 3 H 0.000913 0.000107 -0.001275 -0.001655 0.000032 -0.000254 4 H -0.000208 0.000263 -0.000361 0.000336 -0.000050 0.000126 5 C -0.010035 -0.001282 0.007177 -0.002338 -0.003077 0.003520 6 H -0.007686 -0.001591 0.006430 0.003268 0.002227 -0.001495 7 C 0.034545 -0.002210 -0.007869 -0.016893 -0.001973 -0.006779 8 H -0.002210 -0.001153 0.008176 0.002446 0.004532 -0.010116 9 H -0.007869 0.008176 -0.011642 -0.011110 -0.005704 0.020867 10 C -0.016893 0.002446 -0.011110 -0.065896 -0.005503 0.057304 11 H -0.001973 0.004532 -0.005704 -0.005503 -0.007106 0.025684 12 C -0.006779 -0.010116 0.020867 0.057304 0.025684 -0.043198 13 H 0.000766 0.000851 -0.001524 -0.012507 -0.003119 0.012755 14 H 0.001941 -0.000592 0.003900 0.011838 0.003815 -0.016887 15 H -0.003016 -0.001343 0.001498 0.015905 0.003958 -0.011307 16 O -0.000403 -0.000177 0.000264 0.002765 -0.000984 0.000948 17 O 0.000478 -0.000400 0.000398 -0.002460 -0.000517 -0.000434 18 H 0.000146 -0.000008 0.000002 0.000332 -0.000006 0.000014 19 O 0.015093 0.001981 -0.003254 0.033297 -0.011721 -0.035011 20 O 0.000095 -0.000387 0.000437 -0.005818 0.003667 0.006473 13 14 15 16 17 18 1 H -0.000020 -0.000018 -0.000010 0.000062 -0.000125 0.000015 2 C 0.000118 -0.000004 -0.000065 -0.001147 0.000004 0.000005 3 H 0.000060 -0.000071 -0.000029 -0.000390 -0.000005 -0.000017 4 H -0.000002 0.000021 0.000011 0.000169 -0.000012 0.000007 5 C -0.000201 -0.000280 0.000921 -0.000016 0.000960 -0.000464 6 H -0.000084 -0.000134 0.000050 0.000760 -0.000243 0.000195 7 C 0.000766 0.001941 -0.003016 -0.000403 0.000478 0.000146 8 H 0.000851 -0.000592 -0.001343 -0.000177 -0.000400 -0.000008 9 H -0.001524 0.003900 0.001498 0.000264 0.000398 0.000002 10 C -0.012507 0.011838 0.015905 0.002765 -0.002460 0.000332 11 H -0.003119 0.003815 0.003958 -0.000984 -0.000517 -0.000006 12 C 0.012755 -0.016887 -0.011307 0.000948 -0.000434 0.000014 13 H -0.002311 0.002258 0.002613 -0.000065 0.000048 -0.000007 14 H 0.002258 0.000060 -0.003825 0.000097 -0.000072 0.000001 15 H 0.002613 -0.003825 -0.004652 0.000084 -0.000019 0.000008 16 O -0.000065 0.000097 0.000084 -0.000733 0.001180 -0.000195 17 O 0.000048 -0.000072 -0.000019 0.001180 -0.001443 0.000375 18 H -0.000007 0.000001 0.000008 -0.000195 0.000375 -0.000167 19 O 0.001569 0.001274 -0.010196 -0.001749 0.002671 -0.000339 20 O 0.000309 -0.002931 0.005543 -0.000059 -0.000609 0.000118 19 20 1 H -0.000212 0.000064 2 C 0.002923 -0.000416 3 H 0.000494 -0.000059 4 H -0.000059 -0.000012 5 C 0.001440 -0.002713 6 H -0.004519 0.001418 7 C 0.015093 0.000095 8 H 0.001981 -0.000387 9 H -0.003254 0.000437 10 C 0.033297 -0.005818 11 H -0.011721 0.003667 12 C -0.035011 0.006473 13 H 0.001569 0.000309 14 H 0.001274 -0.002931 15 H -0.010196 0.005543 16 O -0.001749 -0.000059 17 O 0.002671 -0.000609 18 H -0.000339 0.000118 19 O 0.456445 -0.163184 20 O -0.163184 0.865404 Mulliken charges and spin densities: 1 2 1 H 0.265777 -0.000119 2 C -1.140883 -0.001023 3 H 0.258898 0.000090 4 H 0.246578 -0.000134 5 C 0.623462 -0.002721 6 H 0.399482 0.001524 7 C -0.584600 0.008798 8 H 0.336509 0.000513 9 H 0.279348 -0.002102 10 C 0.613617 -0.002819 11 H 0.369004 0.004080 12 C -1.179805 0.001401 13 H 0.243471 0.001508 14 H 0.252308 0.000391 15 H 0.283187 -0.003870 16 O -0.511652 0.000412 17 O -0.238143 -0.000228 18 H 0.122031 0.000016 19 O -0.220753 0.286942 20 O -0.417834 0.707342 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369630 -0.001187 5 C 1.022944 -0.001197 7 C 0.031256 0.007209 10 C 0.982621 0.001261 12 C -0.400840 -0.000571 16 O -0.511652 0.000412 17 O -0.116112 -0.000212 19 O -0.220753 0.286942 20 O -0.417834 0.707342 Electronic spatial extent (au): = 1444.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8046 Y= -1.5703 Z= 0.1686 Tot= 2.3981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8790 YY= -50.0225 ZZ= -56.7257 XY= 4.3780 XZ= -7.2733 YZ= -1.1043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0033 YY= 4.8532 ZZ= -1.8500 XY= 4.3780 XZ= -7.2733 YZ= -1.1043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8577 YYY= 28.5697 ZZZ= 0.2989 XYY= 12.0725 XXY= -1.3672 XXZ= 1.8104 XZZ= 1.2920 YZZ= -0.6342 YYZ= -3.3483 XYZ= -5.5732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.6653 YYYY= -379.3140 ZZZZ= -253.1305 XXXY= 25.1125 XXXZ= -12.8071 YYYX= 39.5780 YYYZ= 2.0930 ZZZX= 7.7311 ZZZY= -1.2426 XXYY= -248.0318 XXZZ= -241.1709 YYZZ= -116.6382 XXYZ= 2.6993 YYXZ= 1.6363 ZZXY= 1.2642 N-N= 4.994469581103D+02 E-N=-2.165981645991D+03 KE= 4.950178460215D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00736 0.00263 0.00246 2 C(13) -0.00002 -0.02463 -0.00879 -0.00822 3 H(1) 0.00004 0.19069 0.06804 0.06361 4 H(1) 0.00001 0.05596 0.01997 0.01866 5 C(13) 0.00029 0.32715 0.11674 0.10913 6 H(1) 0.00009 0.39358 0.14044 0.13128 7 C(13) 0.00003 0.03774 0.01346 0.01259 8 H(1) -0.00037 -1.66848 -0.59536 -0.55654 9 H(1) -0.00014 -0.64579 -0.23043 -0.21541 10 C(13) -0.01001 -11.25022 -4.01436 -3.75267 11 H(1) 0.00298 13.33106 4.75685 4.44676 12 C(13) 0.00606 6.81302 2.43106 2.27258 13 H(1) -0.00011 -0.47792 -0.17053 -0.15942 14 H(1) -0.00020 -0.90340 -0.32236 -0.30134 15 H(1) -0.00029 -1.30734 -0.46649 -0.43608 16 O(17) 0.00002 -0.01485 -0.00530 -0.00495 17 O(17) 0.00112 -0.68069 -0.24289 -0.22705 18 H(1) 0.00003 0.13054 0.04658 0.04354 19 O(17) 0.04030 -24.43094 -8.71757 -8.14929 20 O(17) 0.03995 -24.21701 -8.64123 -8.07792 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001423 -0.000249 -0.001174 2 Atom 0.001989 -0.000683 -0.001306 3 Atom 0.001126 -0.000384 -0.000742 4 Atom 0.001597 -0.000727 -0.000870 5 Atom 0.005267 -0.002825 -0.002442 6 Atom 0.009876 -0.004893 -0.004983 7 Atom 0.002026 0.000736 -0.002761 8 Atom 0.000542 -0.000407 -0.000134 9 Atom 0.000824 0.003327 -0.004151 10 Atom -0.003641 -0.005403 0.009044 11 Atom -0.003090 -0.009907 0.012997 12 Atom 0.004959 -0.006720 0.001761 13 Atom -0.002674 -0.001254 0.003928 14 Atom -0.004649 0.006631 -0.001982 15 Atom -0.003944 -0.001442 0.005386 16 Atom 0.002832 -0.002230 -0.000603 17 Atom 0.002888 -0.001644 -0.001244 18 Atom 0.002378 -0.000841 -0.001537 19 Atom 0.412433 0.372789 -0.785221 20 Atom 0.781427 0.702974 -1.484401 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001559 -0.000348 0.000212 2 Atom -0.001312 0.000200 -0.000106 3 Atom -0.000962 0.000477 -0.000230 4 Atom -0.000557 -0.000082 0.000018 5 Atom -0.002695 0.002309 -0.001151 6 Atom -0.001212 -0.001445 -0.000114 7 Atom -0.006921 0.004418 -0.003338 8 Atom -0.002367 0.002661 -0.002121 9 Atom -0.006122 0.001482 -0.001856 10 Atom -0.005381 0.007058 -0.010480 11 Atom -0.001748 0.011493 -0.000693 12 Atom 0.008255 -0.014249 -0.013194 13 Atom -0.000256 0.000665 -0.004347 14 Atom 0.002453 -0.000881 -0.005108 15 Atom 0.002196 -0.005972 -0.009236 16 Atom 0.000110 0.001752 0.000927 17 Atom 0.002209 0.002801 0.000999 18 Atom 0.002053 0.001421 0.000709 19 Atom 1.242289 0.017010 -0.022790 20 Atom 2.270547 -0.037574 -0.031871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.651 -0.232 -0.217 0.0544 -0.1286 0.9902 1 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.5198 0.8503 0.0819 Bcc 0.0024 1.282 0.457 0.428 0.8525 -0.5103 -0.1131 Baa -0.0013 -0.178 -0.063 -0.059 0.0272 0.2171 0.9758 2 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 0.3818 0.8999 -0.2109 Bcc 0.0025 0.341 0.122 0.114 0.9238 -0.3783 0.0584 Baa -0.0009 -0.457 -0.163 -0.153 -0.3297 -0.2253 0.9168 3 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 0.3443 0.8755 0.3389 Bcc 0.0017 0.912 0.325 0.304 0.8791 -0.4274 0.2111 Baa -0.0009 -0.465 -0.166 -0.155 0.0334 0.0012 0.9994 4 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 0.2214 0.9752 -0.0086 Bcc 0.0017 0.921 0.329 0.307 0.9746 -0.2215 -0.0323 Baa -0.0039 -0.521 -0.186 -0.174 0.1349 0.8677 0.4785 5 C(13) Bbb -0.0029 -0.390 -0.139 -0.130 -0.3696 -0.4040 0.8368 Bcc 0.0068 0.910 0.325 0.304 0.9194 -0.2897 0.2662 Baa -0.0053 -2.825 -1.008 -0.942 0.1232 0.5980 0.7920 6 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 0.0065 0.7975 -0.6032 Bcc 0.0101 5.394 1.925 1.799 0.9924 -0.0795 -0.0944 Baa -0.0058 -0.784 -0.280 -0.262 0.7170 0.5169 -0.4677 7 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 0.0897 0.5969 0.7973 Bcc 0.0106 1.424 0.508 0.475 0.6913 -0.6136 0.3816 Baa -0.0025 -1.325 -0.473 -0.442 -0.5909 0.1385 0.7947 8 H(1) Bbb -0.0023 -1.246 -0.445 -0.416 0.4914 0.8431 0.2185 Bcc 0.0048 2.571 0.917 0.858 0.6398 -0.5196 0.5663 Baa -0.0046 -2.449 -0.874 -0.817 -0.0674 0.1780 0.9817 9 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.7804 0.6225 -0.0592 Bcc 0.0088 4.674 1.668 1.559 -0.6216 0.7621 -0.1809 Baa -0.0114 -1.525 -0.544 -0.509 0.2950 0.8876 0.3537 10 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 0.8790 -0.1069 -0.4647 Bcc 0.0181 2.427 0.866 0.810 0.3747 -0.4480 0.8117 Baa -0.0108 -5.781 -2.063 -1.928 0.5258 0.8190 -0.2297 11 H(1) Bbb -0.0082 -4.384 -1.564 -1.462 0.7134 -0.5717 -0.4052 Bcc 0.0191 10.165 3.627 3.391 0.4632 -0.0491 0.8849 Baa -0.0166 -2.226 -0.794 -0.742 0.1422 0.7480 0.6483 12 C(13) Bbb -0.0083 -1.114 -0.397 -0.372 0.7584 -0.5032 0.4142 Bcc 0.0249 3.340 1.192 1.114 -0.6361 -0.4328 0.6388 Baa -0.0037 -1.993 -0.711 -0.665 -0.1043 0.8611 0.4976 13 H(1) Bbb -0.0027 -1.450 -0.517 -0.484 0.9916 0.1288 -0.0150 Bcc 0.0065 3.442 1.228 1.148 0.0770 -0.4918 0.8673 Baa -0.0052 -2.769 -0.988 -0.924 0.9479 -0.2699 -0.1694 14 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 0.2624 0.3598 0.8954 Bcc 0.0095 5.059 1.805 1.688 0.1807 0.8931 -0.4119 Baa -0.0088 -4.669 -1.666 -1.557 0.4728 0.6328 0.6132 15 H(1) Bbb -0.0052 -2.775 -0.990 -0.926 0.8182 -0.5736 -0.0388 Bcc 0.0140 7.443 2.656 2.483 -0.3272 -0.5201 0.7890 Baa -0.0027 0.198 0.071 0.066 0.1361 0.8628 -0.4869 16 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.3827 0.4991 0.7775 Bcc 0.0036 -0.261 -0.093 -0.087 0.9138 0.0805 0.3981 Baa -0.0027 0.196 0.070 0.065 -0.5331 0.4153 0.7371 17 O(17) Bbb -0.0025 0.178 0.063 0.059 -0.0724 0.8456 -0.5288 Bcc 0.0052 -0.374 -0.133 -0.125 0.8430 0.3352 0.4207 Baa -0.0020 -1.071 -0.382 -0.357 -0.2133 -0.2055 0.9551 18 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 -0.4597 0.8837 0.0874 Bcc 0.0038 2.052 0.732 0.684 0.8620 0.4205 0.2830 Baa -0.8604 62.258 22.215 20.767 -0.6564 0.6678 0.3510 19 O(17) Bbb -0.7747 56.054 20.002 18.698 0.2473 -0.2491 0.9364 Bcc 1.6351 -118.312 -42.217 -39.465 0.7127 0.7015 -0.0016 Baa -1.5290 110.636 39.478 36.904 -0.6993 0.7102 -0.0816 20 O(17) Bbb -1.4846 107.428 38.333 35.834 -0.0495 0.0659 0.9966 Bcc 3.0136 -218.064 -77.811 -72.738 0.7132 0.7009 -0.0109 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.139205 5051,-2.0188419185,1.3094825283\C,-2.4858668971,-1.2386732931,0.633458 6666\H,-2.8245006327,-1.709005283,-0.290313917\H,-3.3307200629,-0.7296 108937,1.0931530768\C,-1.3584920541,-0.2608095649,0.352990326\H,-1.039 5267429,0.2180554586,1.2821807766\C,-0.1757168585,-0.9575145393,-0.316 1096163\H,-0.4851473148,-1.2707249873,-1.3153414532\H,0.0512638282,-1. 8673864788,0.2462778484\C,1.1049559074,-0.1537687331,-0.446100784\H,0. 925511345,0.8132049551,-0.9077654124\C,2.2070476284,-0.9047003258,-1.1 616700894\H,1.9182014118,-1.0782453573,-2.1979836686\H,2.3928652173,-1 .8687249437,-0.6865945838\H,3.1260260161,-0.3219422443,-1.1529809918\O ,-1.9508133253,0.7326416459,-0.4836832559\O,-1.1116016741,1.8829825218 ,-0.5161759556\H,-1.5943641532,2.4899855259,0.0536356479\O,1.529077837 6,0.1279035062,0.9244390734\O,2.4240610289,1.0683289494,0.9794717839\\ Version=EM64L-G09RevD.01\State=2-A\HF=-497.8652847\S2=0.754612\S2-1=0. \S2A=0.750014\RMSD=9.962e-09\RMSF=2.954e-06\Dipole=-0.6976359,-0.62554 8,-0.1102941\Quadrupole=-2.362402,3.2646463,-0.9022443,-2.8173392,-5.7 021505,1.2163869\PG=C01 [X(C5H11O4)]\\@ BLACK HOLES SUCK. Job cpu time: 3 days 6 hours 16 minutes 7.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:06:27 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-ss-r023.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1392055051,-2.0188419185,1.3094825283 C,0,-2.4858668971,-1.2386732931,0.6334586666 H,0,-2.8245006327,-1.709005283,-0.290313917 H,0,-3.3307200629,-0.7296108937,1.0931530768 C,0,-1.3584920541,-0.2608095649,0.352990326 H,0,-1.0395267429,0.2180554586,1.2821807766 C,0,-0.1757168585,-0.9575145393,-0.3161096163 H,0,-0.4851473148,-1.2707249873,-1.3153414532 H,0,0.0512638282,-1.8673864788,0.2462778484 C,0,1.1049559074,-0.1537687331,-0.446100784 H,0,0.925511345,0.8132049551,-0.9077654124 C,0,2.2070476284,-0.9047003258,-1.1616700894 H,0,1.9182014118,-1.0782453573,-2.1979836686 H,0,2.3928652173,-1.8687249437,-0.6865945838 H,0,3.1260260161,-0.3219422443,-1.1529809918 O,0,-1.9508133253,0.7326416459,-0.4836832559 O,0,-1.1116016741,1.8829825218,-0.5161759556 H,0,-1.5943641532,2.4899855259,0.0536356479 O,0,1.5290778376,0.1279035062,0.9244390734 O,0,2.4240610289,1.0683289494,0.9794717839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5185 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5271 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4275 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0919 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5176 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0864 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4621 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4243 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2994 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.405 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6657 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.857 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5727 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5986 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6812 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9867 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.2327 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.38 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.2654 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3292 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.4621 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.1999 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.364 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.7127 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9057 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.2205 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.034 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.6169 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.0937 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.4586 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1599 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9486 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1208 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.611 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.896 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2103 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5799 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.4647 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0251 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.327 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5566 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2679 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.4158 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.0449 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.437 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.957 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.5823 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.9358 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.5873 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.9521 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -57.4339 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 67.4765 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -48.0977 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -170.2529 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -170.2239 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 74.202 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -47.9533 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -49.1996 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -164.7738 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 73.071 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 164.2052 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.0339 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -75.0935 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -51.8137 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -178.0472 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 62.784 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 70.4461 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -55.7874 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -174.9562 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -174.141 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 59.6255 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -59.5433 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 65.5809 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -54.2928 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -175.1147 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -60.8958 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 179.2305 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 58.4086 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -177.3855 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 62.7407 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -58.0812 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -164.6031 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -46.1422 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 73.6211 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -104.6458 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 -2.139206 -2.018842 1.309483 2 6 0 -2.485867 -1.238673 0.633459 3 1 0 -2.824501 -1.709005 -0.290314 4 1 0 -3.330720 -0.729611 1.093153 5 6 0 -1.358492 -0.260810 0.352990 6 1 0 -1.039527 0.218055 1.282181 7 6 0 -0.175717 -0.957515 -0.316110 8 1 0 -0.485147 -1.270725 -1.315341 9 1 0 0.051264 -1.867386 0.246278 10 6 0 1.104956 -0.153769 -0.446101 11 1 0 0.925511 0.813205 -0.907765 12 6 0 2.207048 -0.904700 -1.161670 13 1 0 1.918201 -1.078245 -2.197984 14 1 0 2.392865 -1.868725 -0.686595 15 1 0 3.126026 -0.321942 -1.152981 16 8 0 -1.950813 0.732642 -0.483683 17 8 0 -1.111602 1.882983 -0.516176 18 1 0 -1.594364 2.489986 0.053636 19 8 0 1.529078 0.127904 0.924439 20 8 0 2.424061 1.068329 0.979472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088965 0.000000 3 H 1.767760 1.090523 0.000000 4 H 1.768791 1.088228 1.769026 0.000000 5 C 2.148271 1.518504 2.158771 2.158078 0.000000 6 H 2.492739 2.152858 3.061443 2.486638 1.092907 7 C 2.761205 2.513468 2.753445 3.462948 1.527105 8 H 3.191440 2.793157 2.591398 3.767086 2.136818 9 H 2.439569 2.642389 2.929682 3.667362 2.140067 10 C 4.133419 3.903393 4.228908 4.730340 2.592022 11 H 4.725375 4.268850 4.561292 4.949693 2.821291 12 C 5.122287 5.035620 5.169395 5.981785 3.927068 13 H 5.445144 5.238189 5.150756 6.205184 4.232303 14 H 4.954445 5.093283 5.234831 6.101189 4.211747 15 H 6.055234 5.960294 6.170649 6.848422 4.731024 16 O 3.289620 2.328169 2.600454 2.555140 1.427520 17 O 4.428683 3.599305 3.985902 3.786829 2.326424 18 H 4.712062 3.877353 4.388970 3.802805 2.777071 19 O 4.267678 4.251115 4.878884 4.937756 2.969126 20 O 5.519324 5.435934 6.072342 6.030175 4.057930 6 7 8 9 10 6 H 0.000000 7 C 2.163947 0.000000 8 H 3.044819 1.091931 0.000000 9 H 2.571378 1.093466 1.755676 0.000000 10 C 2.779211 1.517573 2.128755 2.127473 0.000000 11 H 3.001906 2.167535 2.549282 3.046587 1.086450 12 C 4.215831 2.528899 2.721305 2.748906 1.513454 13 H 4.747641 2.817893 2.567526 3.175313 2.141289 14 H 4.473482 2.750487 3.005975 2.520585 2.158153 15 H 4.855249 3.464940 3.737261 3.714900 2.147717 16 O 2.052686 2.456761 2.617883 3.361741 3.181959 17 O 2.451788 2.997387 3.313153 3.999857 3.011045 18 H 2.641748 3.746269 4.152999 4.661748 3.811234 19 O 2.594964 2.371375 3.321127 2.573911 1.462053 20 O 3.579251 3.541386 4.381876 3.845278 2.294737 11 12 13 14 15 11 H 0.000000 12 C 2.158240 0.000000 13 H 2.495532 1.089723 0.000000 14 H 3.065092 1.090673 1.770441 0.000000 15 H 2.488163 1.088211 1.767163 1.774141 0.000000 16 O 2.908536 4.519775 4.602979 5.067132 5.228231 17 O 2.334009 4.381926 4.558185 5.136695 4.819201 18 H 3.175792 5.239427 5.490007 5.953511 5.625384 19 O 2.047170 2.424410 3.369827 2.707043 2.658623 20 O 2.423304 2.919662 3.867803 3.376838 2.640637 16 17 18 19 20 16 O 0.000000 17 O 1.424295 0.000000 18 H 1.871904 0.962392 0.000000 19 O 3.802389 3.482652 4.011685 0.000000 20 O 4.625260 3.924479 4.361883 1.299394 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 2.217131 -1.859288 -1.461545 2 6 0 2.528802 -1.141949 -0.703830 3 1 0 2.857309 -1.693289 0.177843 4 1 0 3.371385 -0.571598 -1.089827 5 6 0 1.371620 -0.221558 -0.357906 6 1 0 1.062687 0.339239 -1.243633 7 6 0 0.191039 -1.006659 0.209451 8 1 0 0.484761 -1.409746 1.180821 9 1 0 -0.000483 -1.861577 -0.444843 10 6 0 -1.111598 -0.248079 0.384728 11 1 0 -0.966645 0.672510 0.943188 12 6 0 -2.211293 -1.089920 0.995070 13 1 0 -1.942423 -1.358157 2.016468 14 1 0 -2.362377 -2.006396 0.423394 15 1 0 -3.143812 -0.529571 1.019987 16 8 0 1.919860 0.697597 0.586764 17 8 0 1.052213 1.820346 0.710203 18 1 0 1.533071 2.490976 0.214997 19 8 0 -1.510554 0.157629 -0.962058 20 8 0 -2.426771 1.078912 -0.947651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2513241 0.9979100 0.8744304 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 499.4585758905 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 = 499.4469581103 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r023.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) = -497.865284724 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.69849556D+02 **** Warning!!: The largest beta MO coefficient is 0.68714192D+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= 6.32D+01 1.33D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.73D+00 5.27D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.24D-01 1.47D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-02 1.05D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.84D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-06 1.41D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-08 1.28D-05. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-10 8.44D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-12 6.70D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.41D-14 1.12D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.79D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 470 with 63 vectors. Isotropic polarizability for W= 0.000000 83.67 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 -- -19.36667 -19.31829 -19.31628 -19.31594 -10.35181 Alpha occ. eigenvalues -- -10.35057 -10.29925 -10.28898 -10.28642 -1.30202 Alpha occ. eigenvalues -- -1.24242 -1.02902 -0.98897 -0.88503 -0.85459 Alpha occ. eigenvalues -- -0.80249 -0.71190 -0.69483 -0.63698 -0.62629 Alpha occ. eigenvalues -- -0.60008 -0.58621 -0.57879 -0.53910 -0.52745 Alpha occ. eigenvalues -- -0.50376 -0.49893 -0.49186 -0.48760 -0.48174 Alpha occ. eigenvalues -- -0.45632 -0.44101 -0.42741 -0.39002 -0.36742 Alpha occ. eigenvalues -- -0.36158 -0.35494 Alpha virt. eigenvalues -- 0.02884 0.03263 0.03660 0.04265 0.05170 Alpha virt. eigenvalues -- 0.05638 0.05661 0.06718 0.07562 0.08089 Alpha virt. eigenvalues -- 0.08241 0.09257 0.10222 0.10252 0.10989 Alpha virt. eigenvalues -- 0.11765 0.12280 0.12759 0.12812 0.13178 Alpha virt. eigenvalues -- 0.13536 0.14181 0.14413 0.14919 0.15724 Alpha virt. eigenvalues -- 0.15981 0.16166 0.16795 0.17386 0.17979 Alpha virt. eigenvalues -- 0.18564 0.19292 0.19829 0.20008 0.20574 Alpha virt. eigenvalues -- 0.20867 0.21596 0.22079 0.22245 0.22600 Alpha virt. eigenvalues -- 0.23512 0.23763 0.24531 0.25100 0.25772 Alpha virt. eigenvalues -- 0.26194 0.26560 0.27514 0.27883 0.28446 Alpha virt. eigenvalues -- 0.28688 0.29559 0.29729 0.30014 0.30507 Alpha virt. eigenvalues -- 0.30737 0.31396 0.32066 0.32779 0.33370 Alpha virt. eigenvalues -- 0.34130 0.34514 0.34860 0.35362 0.35957 Alpha virt. eigenvalues -- 0.36389 0.37069 0.37378 0.37508 0.37903 Alpha virt. eigenvalues -- 0.38522 0.39035 0.39417 0.39630 0.40345 Alpha virt. eigenvalues -- 0.40504 0.40983 0.41360 0.41885 0.42194 Alpha virt. eigenvalues -- 0.42400 0.43091 0.43858 0.44099 0.44674 Alpha virt. eigenvalues -- 0.45016 0.45413 0.45636 0.45951 0.46322 Alpha virt. eigenvalues -- 0.46931 0.47711 0.47855 0.48593 0.49250 Alpha virt. eigenvalues -- 0.49885 0.51084 0.51198 0.51814 0.52095 Alpha virt. eigenvalues -- 0.52929 0.53095 0.54111 0.54472 0.55308 Alpha virt. eigenvalues -- 0.56033 0.56780 0.57495 0.58117 0.58343 Alpha virt. eigenvalues -- 0.58538 0.59505 0.60372 0.60884 0.61972 Alpha virt. eigenvalues -- 0.62778 0.63088 0.64017 0.64327 0.65467 Alpha virt. eigenvalues -- 0.66796 0.67328 0.68232 0.68853 0.70504 Alpha virt. eigenvalues -- 0.70531 0.70763 0.72001 0.72250 0.73404 Alpha virt. eigenvalues -- 0.74649 0.74858 0.75223 0.75445 0.75680 Alpha virt. eigenvalues -- 0.76281 0.77941 0.78577 0.78982 0.79767 Alpha virt. eigenvalues -- 0.80157 0.81673 0.81811 0.82378 0.82790 Alpha virt. eigenvalues -- 0.83029 0.83644 0.84198 0.85103 0.85706 Alpha virt. eigenvalues -- 0.86623 0.87260 0.88029 0.88341 0.88553 Alpha virt. eigenvalues -- 0.89464 0.90048 0.90141 0.91632 0.92279 Alpha virt. eigenvalues -- 0.92581 0.93726 0.94108 0.94651 0.94728 Alpha virt. eigenvalues -- 0.95610 0.96506 0.97185 0.97755 0.98181 Alpha virt. eigenvalues -- 0.98293 0.99236 0.99901 1.01035 1.01262 Alpha virt. eigenvalues -- 1.02194 1.03424 1.03465 1.04008 1.04499 Alpha virt. eigenvalues -- 1.04970 1.05330 1.05696 1.06735 1.07343 Alpha virt. eigenvalues -- 1.08094 1.08196 1.09193 1.10267 1.10863 Alpha virt. eigenvalues -- 1.11195 1.12022 1.12854 1.13330 1.13995 Alpha virt. eigenvalues -- 1.15103 1.15565 1.16716 1.17172 1.17790 Alpha virt. eigenvalues -- 1.18235 1.18550 1.18907 1.20474 1.22178 Alpha virt. eigenvalues -- 1.22298 1.23123 1.23994 1.24849 1.26175 Alpha virt. eigenvalues -- 1.26176 1.26919 1.27973 1.28861 1.29838 Alpha virt. eigenvalues -- 1.30274 1.30927 1.32215 1.32654 1.33919 Alpha virt. eigenvalues -- 1.34812 1.35214 1.36302 1.37054 1.37602 Alpha virt. eigenvalues -- 1.39104 1.39641 1.40730 1.41395 1.42677 Alpha virt. eigenvalues -- 1.43176 1.43703 1.44579 1.44853 1.45769 Alpha virt. eigenvalues -- 1.47189 1.47515 1.49485 1.49557 1.50232 Alpha virt. eigenvalues -- 1.50482 1.51366 1.51692 1.53047 1.53780 Alpha virt. eigenvalues -- 1.54939 1.55292 1.55570 1.55855 1.56265 Alpha virt. eigenvalues -- 1.57107 1.58224 1.59249 1.59618 1.59955 Alpha virt. eigenvalues -- 1.60912 1.61156 1.62071 1.62578 1.63807 Alpha virt. eigenvalues -- 1.64454 1.64780 1.67046 1.67080 1.68302 Alpha virt. eigenvalues -- 1.68826 1.69720 1.70681 1.72073 1.72657 Alpha virt. eigenvalues -- 1.73227 1.73832 1.74742 1.75700 1.75828 Alpha virt. eigenvalues -- 1.76662 1.77680 1.78303 1.79573 1.80901 Alpha virt. eigenvalues -- 1.81209 1.81896 1.82644 1.84965 1.85176 Alpha virt. eigenvalues -- 1.86165 1.86665 1.87102 1.88586 1.89453 Alpha virt. eigenvalues -- 1.89933 1.90848 1.92019 1.93257 1.94282 Alpha virt. eigenvalues -- 1.95500 1.97347 1.98123 1.99695 2.00000 Alpha virt. eigenvalues -- 2.00424 2.02227 2.02951 2.03264 2.05093 Alpha virt. eigenvalues -- 2.05278 2.07863 2.08411 2.09552 2.09767 Alpha virt. eigenvalues -- 2.11545 2.11952 2.12858 2.13663 2.14820 Alpha virt. eigenvalues -- 2.14930 2.15844 2.17895 2.18488 2.19193 Alpha virt. eigenvalues -- 2.19756 2.21558 2.22099 2.23249 2.23499 Alpha virt. eigenvalues -- 2.26560 2.27194 2.29230 2.29771 2.30496 Alpha virt. eigenvalues -- 2.30913 2.31884 2.34541 2.35551 2.37111 Alpha virt. eigenvalues -- 2.38947 2.39281 2.40243 2.42294 2.42840 Alpha virt. eigenvalues -- 2.43442 2.44980 2.46248 2.47680 2.48577 Alpha virt. eigenvalues -- 2.49856 2.51489 2.52443 2.53804 2.54862 Alpha virt. eigenvalues -- 2.57537 2.58548 2.59702 2.60698 2.63168 Alpha virt. eigenvalues -- 2.65399 2.68138 2.69565 2.70863 2.72526 Alpha virt. eigenvalues -- 2.73871 2.75193 2.75850 2.78904 2.80704 Alpha virt. eigenvalues -- 2.82146 2.83459 2.84646 2.86178 2.88854 Alpha virt. eigenvalues -- 2.89448 2.91559 2.95391 2.97300 2.98331 Alpha virt. eigenvalues -- 3.00008 3.02525 3.03982 3.06085 3.06223 Alpha virt. eigenvalues -- 3.13070 3.14798 3.17692 3.19197 3.20192 Alpha virt. eigenvalues -- 3.20623 3.21896 3.26346 3.26773 3.28528 Alpha virt. eigenvalues -- 3.30239 3.31980 3.32485 3.33683 3.35891 Alpha virt. eigenvalues -- 3.36793 3.37475 3.38306 3.40316 3.43041 Alpha virt. eigenvalues -- 3.44373 3.45470 3.45942 3.48631 3.48863 Alpha virt. eigenvalues -- 3.49612 3.50284 3.51817 3.52758 3.53527 Alpha virt. eigenvalues -- 3.54698 3.55407 3.57032 3.58150 3.59925 Alpha virt. eigenvalues -- 3.60809 3.62119 3.63055 3.63753 3.65389 Alpha virt. eigenvalues -- 3.67614 3.68308 3.68711 3.71865 3.72842 Alpha virt. eigenvalues -- 3.74494 3.75118 3.76095 3.76271 3.79907 Alpha virt. eigenvalues -- 3.81877 3.82754 3.84044 3.85086 3.86100 Alpha virt. eigenvalues -- 3.87501 3.91071 3.91412 3.92253 3.93797 Alpha virt. eigenvalues -- 3.95304 3.96353 3.99281 3.99742 4.00765 Alpha virt. eigenvalues -- 4.01720 4.03602 4.04846 4.05408 4.06830 Alpha virt. eigenvalues -- 4.07036 4.09162 4.10684 4.11523 4.12939 Alpha virt. eigenvalues -- 4.13396 4.14604 4.16219 4.18096 4.18625 Alpha virt. eigenvalues -- 4.19687 4.21371 4.22466 4.25352 4.25472 Alpha virt. eigenvalues -- 4.27801 4.31141 4.31549 4.32226 4.33455 Alpha virt. eigenvalues -- 4.36412 4.37224 4.39102 4.40611 4.43455 Alpha virt. eigenvalues -- 4.44435 4.46481 4.47167 4.48061 4.48992 Alpha virt. eigenvalues -- 4.50164 4.53267 4.54753 4.55689 4.56601 Alpha virt. eigenvalues -- 4.58238 4.58967 4.61392 4.62080 4.63338 Alpha virt. eigenvalues -- 4.64659 4.64970 4.66007 4.68451 4.71581 Alpha virt. eigenvalues -- 4.72500 4.72701 4.75059 4.76275 4.79749 Alpha virt. eigenvalues -- 4.81463 4.83238 4.85029 4.86248 4.89190 Alpha virt. eigenvalues -- 4.90160 4.92692 4.93650 4.95616 4.98697 Alpha virt. eigenvalues -- 5.00225 5.00973 5.02479 5.03239 5.04797 Alpha virt. eigenvalues -- 5.06639 5.07448 5.08970 5.11390 5.13302 Alpha virt. eigenvalues -- 5.13933 5.15344 5.18161 5.18632 5.20144 Alpha virt. eigenvalues -- 5.22001 5.22033 5.24637 5.25945 5.27268 Alpha virt. eigenvalues -- 5.27508 5.29779 5.31280 5.32603 5.34760 Alpha virt. eigenvalues -- 5.36492 5.42573 5.43113 5.45656 5.46906 Alpha virt. eigenvalues -- 5.49402 5.52660 5.54607 5.57450 5.57891 Alpha virt. eigenvalues -- 5.61217 5.62854 5.67516 5.70427 5.71337 Alpha virt. eigenvalues -- 5.79490 5.81967 5.82435 5.85393 5.86646 Alpha virt. eigenvalues -- 5.89150 5.90835 5.93280 5.94059 5.95827 Alpha virt. eigenvalues -- 5.97819 6.02727 6.06325 6.07711 6.10488 Alpha virt. eigenvalues -- 6.17213 6.21117 6.23034 6.24733 6.26631 Alpha virt. eigenvalues -- 6.28636 6.32857 6.37247 6.40844 6.42784 Alpha virt. eigenvalues -- 6.45361 6.47511 6.50872 6.52729 6.54302 Alpha virt. eigenvalues -- 6.55269 6.57967 6.60125 6.62063 6.64305 Alpha virt. eigenvalues -- 6.65885 6.67238 6.71662 6.71903 6.76906 Alpha virt. eigenvalues -- 6.79068 6.79430 6.81653 6.89420 6.92496 Alpha virt. eigenvalues -- 6.92830 6.99658 7.00774 7.01399 7.01814 Alpha virt. eigenvalues -- 7.05015 7.09145 7.11455 7.17115 7.17863 Alpha virt. eigenvalues -- 7.20726 7.25487 7.26930 7.29896 7.34598 Alpha virt. eigenvalues -- 7.40301 7.45969 7.48141 7.64769 7.72797 Alpha virt. eigenvalues -- 7.80007 7.82091 7.98293 8.25265 8.33153 Alpha virt. eigenvalues -- 8.40495 13.44174 14.97432 15.14598 15.65055 Alpha virt. eigenvalues -- 17.43822 17.66005 17.78731 18.05507 19.02604 Beta occ. eigenvalues -- -19.35773 -19.31829 -19.31628 -19.29915 -10.35180 Beta occ. eigenvalues -- -10.35091 -10.29924 -10.28898 -10.28616 -1.27354 Beta occ. eigenvalues -- -1.24239 -1.02877 -0.96501 -0.87590 -0.84547 Beta occ. eigenvalues -- -0.80167 -0.70873 -0.69064 -0.63640 -0.61524 Beta occ. eigenvalues -- -0.59132 -0.57304 -0.55072 -0.53196 -0.51771 Beta occ. eigenvalues -- -0.50086 -0.49292 -0.49069 -0.48549 -0.47128 Beta occ. eigenvalues -- -0.44073 -0.43593 -0.42625 -0.38921 -0.36343 Beta occ. eigenvalues -- -0.34216 Beta virt. eigenvalues -- -0.02554 0.02892 0.03287 0.03721 0.04267 Beta virt. eigenvalues -- 0.05210 0.05659 0.05686 0.06729 0.07587 Beta virt. eigenvalues -- 0.08131 0.08290 0.09280 0.10245 0.10261 Beta virt. eigenvalues -- 0.11055 0.11832 0.12320 0.12774 0.12846 Beta virt. eigenvalues -- 0.13237 0.13634 0.14199 0.14496 0.14978 Beta virt. eigenvalues -- 0.15759 0.16031 0.16313 0.16853 0.17391 Beta virt. eigenvalues -- 0.18168 0.18600 0.19374 0.19887 0.20141 Beta virt. eigenvalues -- 0.20642 0.21033 0.21634 0.22135 0.22399 Beta virt. eigenvalues -- 0.22816 0.23559 0.24290 0.24599 0.25222 Beta virt. eigenvalues -- 0.25897 0.26318 0.26633 0.27541 0.27960 Beta virt. eigenvalues -- 0.28647 0.28832 0.29636 0.29770 0.30164 Beta virt. eigenvalues -- 0.30647 0.30820 0.31451 0.32241 0.32798 Beta virt. eigenvalues -- 0.33393 0.34172 0.34570 0.34891 0.35367 Beta virt. eigenvalues -- 0.35973 0.36448 0.37102 0.37445 0.37550 Beta virt. eigenvalues -- 0.37937 0.38554 0.39089 0.39472 0.39646 Beta virt. eigenvalues -- 0.40366 0.40562 0.41060 0.41387 0.41969 Beta virt. eigenvalues -- 0.42224 0.42484 0.43120 0.43874 0.44155 Beta virt. eigenvalues -- 0.44707 0.45034 0.45473 0.45667 0.46006 Beta virt. eigenvalues -- 0.46360 0.46949 0.47730 0.47879 0.48655 Beta virt. eigenvalues -- 0.49265 0.49908 0.51114 0.51243 0.51856 Beta virt. eigenvalues -- 0.52109 0.52943 0.53112 0.54127 0.54531 Beta virt. eigenvalues -- 0.55307 0.56061 0.56798 0.57540 0.58146 Beta virt. eigenvalues -- 0.58416 0.58602 0.59537 0.60405 0.60921 Beta virt. eigenvalues -- 0.62012 0.62814 0.63177 0.64037 0.64462 Beta virt. eigenvalues -- 0.65514 0.66864 0.67355 0.68261 0.68897 Beta virt. eigenvalues -- 0.70591 0.70633 0.70821 0.72159 0.72310 Beta virt. eigenvalues -- 0.73446 0.74723 0.74909 0.75287 0.75463 Beta virt. eigenvalues -- 0.75775 0.76312 0.78132 0.78722 0.79036 Beta virt. eigenvalues -- 0.79808 0.80336 0.81849 0.81975 0.82602 Beta virt. eigenvalues -- 0.82828 0.83134 0.83720 0.84222 0.85257 Beta virt. eigenvalues -- 0.85806 0.86667 0.87376 0.88084 0.88375 Beta virt. eigenvalues -- 0.88598 0.89616 0.90095 0.90397 0.91691 Beta virt. eigenvalues -- 0.92319 0.92688 0.93782 0.94202 0.94674 Beta virt. eigenvalues -- 0.94832 0.95679 0.96539 0.97251 0.97836 Beta virt. eigenvalues -- 0.98291 0.98343 0.99288 1.00037 1.01160 Beta virt. eigenvalues -- 1.01385 1.02286 1.03454 1.03505 1.04163 Beta virt. eigenvalues -- 1.04565 1.04999 1.05376 1.05796 1.06776 Beta virt. eigenvalues -- 1.07406 1.08120 1.08305 1.09219 1.10316 Beta virt. eigenvalues -- 1.10915 1.11204 1.12084 1.12887 1.13399 Beta virt. eigenvalues -- 1.14043 1.15171 1.15609 1.16730 1.17278 Beta virt. eigenvalues -- 1.17878 1.18289 1.18591 1.18973 1.20525 Beta virt. eigenvalues -- 1.22202 1.22335 1.23190 1.24027 1.24893 Beta virt. eigenvalues -- 1.26200 1.26232 1.26948 1.27998 1.28923 Beta virt. eigenvalues -- 1.29860 1.30311 1.30975 1.32257 1.32706 Beta virt. eigenvalues -- 1.33974 1.34856 1.35295 1.36309 1.37121 Beta virt. eigenvalues -- 1.37704 1.39259 1.39744 1.40921 1.41539 Beta virt. eigenvalues -- 1.42827 1.43268 1.44060 1.44858 1.44913 Beta virt. eigenvalues -- 1.45818 1.47228 1.47554 1.49543 1.49605 Beta virt. eigenvalues -- 1.50340 1.50513 1.51464 1.51743 1.53145 Beta virt. eigenvalues -- 1.53902 1.55053 1.55345 1.55609 1.55905 Beta virt. eigenvalues -- 1.56310 1.57151 1.58283 1.59368 1.59675 Beta virt. eigenvalues -- 1.60045 1.60936 1.61244 1.62105 1.62667 Beta virt. eigenvalues -- 1.63863 1.64499 1.64902 1.67087 1.67131 Beta virt. eigenvalues -- 1.68380 1.68859 1.69770 1.70748 1.72199 Beta virt. eigenvalues -- 1.72742 1.73313 1.73913 1.74797 1.75735 Beta virt. eigenvalues -- 1.75942 1.76731 1.77733 1.78380 1.79614 Beta virt. eigenvalues -- 1.80972 1.81258 1.81972 1.82749 1.84993 Beta virt. eigenvalues -- 1.85254 1.86229 1.86722 1.87169 1.88643 Beta virt. eigenvalues -- 1.89593 1.90065 1.90981 1.92095 1.93327 Beta virt. eigenvalues -- 1.94415 1.95588 1.97502 1.98272 1.99810 Beta virt. eigenvalues -- 2.00148 2.00530 2.02508 2.03170 2.03425 Beta virt. eigenvalues -- 2.05194 2.05547 2.08080 2.08647 2.09661 Beta virt. eigenvalues -- 2.09996 2.11872 2.12280 2.13114 2.13984 Beta virt. eigenvalues -- 2.15151 2.15576 2.16331 2.18388 2.19012 Beta virt. eigenvalues -- 2.19404 2.19992 2.21901 2.22467 2.23693 Beta virt. eigenvalues -- 2.23854 2.27201 2.27533 2.29489 2.30155 Beta virt. eigenvalues -- 2.30898 2.31052 2.32180 2.34663 2.35704 Beta virt. eigenvalues -- 2.37312 2.39120 2.39436 2.40587 2.42715 Beta virt. eigenvalues -- 2.43087 2.43813 2.45250 2.46591 2.47862 Beta virt. eigenvalues -- 2.48659 2.50072 2.51647 2.52710 2.54036 Beta virt. eigenvalues -- 2.55167 2.57694 2.58910 2.59833 2.61056 Beta virt. eigenvalues -- 2.63281 2.65575 2.68464 2.69766 2.70975 Beta virt. eigenvalues -- 2.72770 2.74096 2.75517 2.76108 2.79031 Beta virt. eigenvalues -- 2.80827 2.82381 2.83788 2.84862 2.86326 Beta virt. eigenvalues -- 2.89023 2.89814 2.91632 2.95663 2.97475 Beta virt. eigenvalues -- 2.98613 3.00125 3.02753 3.04262 3.06298 Beta virt. eigenvalues -- 3.06733 3.13187 3.14854 3.17736 3.19343 Beta virt. eigenvalues -- 3.20559 3.20735 3.22061 3.26623 3.27262 Beta virt. eigenvalues -- 3.28600 3.30381 3.32177 3.33255 3.33721 Beta virt. eigenvalues -- 3.35964 3.36982 3.37743 3.38406 3.40467 Beta virt. eigenvalues -- 3.43089 3.44422 3.45567 3.46079 3.48737 Beta virt. eigenvalues -- 3.49054 3.49682 3.50339 3.51922 3.52828 Beta virt. eigenvalues -- 3.53702 3.54859 3.55542 3.57092 3.58255 Beta virt. eigenvalues -- 3.59989 3.60886 3.62244 3.63123 3.63787 Beta virt. eigenvalues -- 3.65412 3.67639 3.68361 3.68785 3.71908 Beta virt. eigenvalues -- 3.72891 3.74525 3.75141 3.76157 3.76340 Beta virt. eigenvalues -- 3.79961 3.81932 3.82792 3.84062 3.85126 Beta virt. eigenvalues -- 3.86175 3.87548 3.91159 3.91444 3.92300 Beta virt. eigenvalues -- 3.93855 3.95341 3.96441 3.99341 3.99799 Beta virt. eigenvalues -- 4.00833 4.01777 4.03633 4.05085 4.05513 Beta virt. eigenvalues -- 4.06885 4.07133 4.09194 4.10793 4.11563 Beta virt. eigenvalues -- 4.13010 4.13462 4.14674 4.16338 4.18178 Beta virt. eigenvalues -- 4.18681 4.19734 4.21556 4.22530 4.25429 Beta virt. eigenvalues -- 4.25561 4.28334 4.31269 4.31752 4.32712 Beta virt. eigenvalues -- 4.33525 4.36743 4.37562 4.39518 4.40844 Beta virt. eigenvalues -- 4.43521 4.44617 4.46630 4.47368 4.48164 Beta virt. eigenvalues -- 4.49476 4.50501 4.54379 4.55002 4.55833 Beta virt. eigenvalues -- 4.56799 4.58429 4.59172 4.61470 4.62254 Beta virt. eigenvalues -- 4.63454 4.65135 4.65199 4.66349 4.68641 Beta virt. eigenvalues -- 4.71822 4.72767 4.73165 4.75136 4.76769 Beta virt. eigenvalues -- 4.79942 4.81751 4.83304 4.85348 4.86305 Beta virt. eigenvalues -- 4.89266 4.90323 4.92732 4.94045 4.95935 Beta virt. eigenvalues -- 4.98791 5.00314 5.01006 5.02528 5.03287 Beta virt. eigenvalues -- 5.04859 5.06681 5.07462 5.09012 5.11562 Beta virt. eigenvalues -- 5.13337 5.14040 5.15484 5.18212 5.18662 Beta virt. eigenvalues -- 5.20232 5.22038 5.22068 5.24692 5.26013 Beta virt. eigenvalues -- 5.27329 5.27568 5.29830 5.31334 5.32633 Beta virt. eigenvalues -- 5.34806 5.36648 5.42620 5.43138 5.45698 Beta virt. eigenvalues -- 5.46952 5.49449 5.52672 5.54699 5.57496 Beta virt. eigenvalues -- 5.57968 5.61309 5.62892 5.67688 5.70465 Beta virt. eigenvalues -- 5.71525 5.80231 5.82166 5.82472 5.85542 Beta virt. eigenvalues -- 5.86698 5.89510 5.91047 5.93328 5.94614 Beta virt. eigenvalues -- 5.96019 5.99539 6.03188 6.06697 6.08437 Beta virt. eigenvalues -- 6.10825 6.17405 6.23582 6.25784 6.26117 Beta virt. eigenvalues -- 6.28022 6.30437 6.33293 6.38060 6.41539 Beta virt. eigenvalues -- 6.44089 6.45485 6.48565 6.51884 6.52897 Beta virt. eigenvalues -- 6.54814 6.56112 6.58328 6.60615 6.63749 Beta virt. eigenvalues -- 6.65465 6.66078 6.68215 6.72037 6.73529 Beta virt. eigenvalues -- 6.77033 6.81476 6.84044 6.85236 6.89985 Beta virt. eigenvalues -- 6.92654 6.94096 7.00861 7.01492 7.02396 Beta virt. eigenvalues -- 7.04164 7.06451 7.09541 7.11567 7.17592 Beta virt. eigenvalues -- 7.20312 7.23537 7.25536 7.27999 7.32448 Beta virt. eigenvalues -- 7.34809 7.41737 7.46246 7.51026 7.64801 Beta virt. eigenvalues -- 7.72813 7.80132 7.82993 7.99554 8.25270 Beta virt. eigenvalues -- 8.34112 8.40576 13.47053 14.97455 15.15957 Beta virt. eigenvalues -- 15.65089 17.43824 17.66011 17.78734 18.05518 Beta virt. eigenvalues -- 19.02607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362383 0.401329 -0.005846 -0.004346 -0.002908 -0.003307 2 C 0.401329 6.312503 0.410773 0.431648 -0.307688 -0.108262 3 H -0.005846 0.410773 0.409224 -0.003882 -0.029627 -0.011882 4 H -0.004346 0.431648 -0.003882 0.378687 -0.039156 -0.025502 5 C -0.002908 -0.307688 -0.029627 -0.039156 5.831995 0.339992 6 H -0.003307 -0.108262 -0.011882 -0.025502 0.339992 0.516193 7 C 0.010282 0.090220 -0.013441 -0.001006 -0.095539 -0.018642 8 H 0.006395 -0.044939 -0.031467 -0.006046 -0.097638 0.016361 9 H -0.021695 -0.035784 -0.006047 0.004671 0.033927 0.007147 10 C -0.000446 -0.042460 0.003669 0.000088 -0.002016 -0.028388 11 H -0.001043 -0.006351 0.000385 -0.000434 0.033416 0.002179 12 C 0.001493 -0.002571 0.000682 -0.000997 -0.039869 0.001591 13 H -0.000067 0.000473 0.000287 0.000109 0.006713 -0.000360 14 H 0.000464 0.000444 -0.000048 -0.000134 0.003745 0.001510 15 H 0.000292 0.000747 -0.000014 -0.000073 -0.005145 -0.000650 16 O -0.009417 0.048289 0.020850 0.020558 -0.177210 -0.084342 17 O 0.000009 0.001726 -0.001325 0.000683 -0.109291 0.005400 18 H 0.000172 -0.006372 -0.001096 -0.000819 0.022021 0.010467 19 O 0.000323 -0.001042 0.000008 -0.000520 0.010867 -0.024486 20 O 0.000157 -0.001801 -0.000101 -0.000105 -0.000050 0.005500 7 8 9 10 11 12 1 H 0.010282 0.006395 -0.021695 -0.000446 -0.001043 0.001493 2 C 0.090220 -0.044939 -0.035784 -0.042460 -0.006351 -0.002571 3 H -0.013441 -0.031467 -0.006047 0.003669 0.000385 0.000682 4 H -0.001006 -0.006046 0.004671 0.000088 -0.000434 -0.000997 5 C -0.095539 -0.097638 0.033927 -0.002016 0.033416 -0.039869 6 H -0.018642 0.016361 0.007147 -0.028388 0.002179 0.001591 7 C 5.990990 0.362399 0.285350 -0.138599 -0.040583 0.050072 8 H 0.362399 0.587842 -0.098381 -0.044235 -0.030959 0.018818 9 H 0.285350 -0.098381 0.747919 -0.056639 0.055048 -0.119436 10 C -0.138599 -0.044235 -0.056639 6.019971 0.287691 -0.336993 11 H -0.040583 -0.030959 0.055048 0.287691 0.588421 -0.184165 12 C 0.050072 0.018818 -0.119436 -0.336993 -0.184165 6.430763 13 H 0.003127 -0.012437 0.006449 0.028108 0.013639 0.366814 14 H -0.022409 -0.000162 -0.042268 -0.047365 -0.016475 0.417385 15 H -0.003681 0.006491 -0.012573 -0.069471 -0.043409 0.479976 16 O 0.072562 0.034825 -0.007074 0.030546 0.015738 -0.006826 17 O 0.068504 -0.006010 0.000180 -0.003213 -0.086036 0.007678 18 H -0.020812 0.001535 -0.000976 0.012017 0.007077 -0.000342 19 O 0.027182 0.003926 -0.017167 -0.074551 -0.042212 0.072831 20 O -0.021377 -0.002825 -0.001996 -0.151332 0.079070 0.022903 13 14 15 16 17 18 1 H -0.000067 0.000464 0.000292 -0.009417 0.000009 0.000172 2 C 0.000473 0.000444 0.000747 0.048289 0.001726 -0.006372 3 H 0.000287 -0.000048 -0.000014 0.020850 -0.001325 -0.001096 4 H 0.000109 -0.000134 -0.000073 0.020558 0.000683 -0.000819 5 C 0.006713 0.003745 -0.005145 -0.177210 -0.109291 0.022021 6 H -0.000360 0.001510 -0.000650 -0.084342 0.005400 0.010467 7 C 0.003127 -0.022409 -0.003681 0.072562 0.068504 -0.020812 8 H -0.012437 -0.000162 0.006491 0.034825 -0.006010 0.001535 9 H 0.006449 -0.042268 -0.012573 -0.007074 0.000180 -0.000976 10 C 0.028108 -0.047365 -0.069471 0.030546 -0.003213 0.012017 11 H 0.013639 -0.016475 -0.043409 0.015738 -0.086036 0.007077 12 C 0.366814 0.417385 0.479976 -0.006826 0.007678 -0.000342 13 H 0.370754 -0.007451 -0.013893 -0.001493 0.000632 -0.000175 14 H -0.007451 0.438764 -0.019318 -0.000419 -0.000202 0.000042 15 H -0.013893 -0.019318 0.404040 0.000108 0.001013 -0.000031 16 O -0.001493 -0.000419 0.000108 8.743934 -0.213902 0.019547 17 O 0.000632 -0.000202 0.001013 -0.213902 8.418146 0.165346 18 H -0.000175 0.000042 -0.000031 0.019547 0.165346 0.669459 19 O -0.002418 0.030787 0.003072 0.003962 -0.006310 0.000675 20 O -0.002280 0.010801 -0.010668 0.001416 -0.004884 0.000234 19 20 1 H 0.000323 0.000157 2 C -0.001042 -0.001801 3 H 0.000008 -0.000101 4 H -0.000520 -0.000105 5 C 0.010867 -0.000050 6 H -0.024486 0.005500 7 C 0.027182 -0.021377 8 H 0.003926 -0.002825 9 H -0.017167 -0.001996 10 C -0.074551 -0.151332 11 H -0.042212 0.079070 12 C 0.072831 0.022903 13 H -0.002418 -0.002280 14 H 0.030787 0.010801 15 H 0.003072 -0.010668 16 O 0.003962 0.001416 17 O -0.006310 -0.004884 18 H 0.000675 0.000234 19 O 8.540341 -0.304516 20 O -0.304516 8.799686 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000381 -0.001331 -0.001037 0.000332 0.000672 0.000542 2 C -0.001331 0.032163 0.006256 -0.001994 -0.024425 -0.010326 3 H -0.001037 0.006256 0.003074 -0.000230 -0.004095 -0.001729 4 H 0.000332 -0.001994 -0.000230 -0.000409 0.001347 0.000589 5 C 0.000672 -0.024425 -0.004095 0.001347 0.024872 0.005297 6 H 0.000542 -0.010326 -0.001729 0.000589 0.005297 0.008558 7 C -0.000395 0.012288 0.000913 -0.000208 -0.010035 -0.007686 8 H -0.000532 0.001948 0.000107 0.000263 -0.001282 -0.001591 9 H 0.001294 -0.009807 -0.001275 -0.000361 0.007177 0.006430 10 C 0.000406 -0.006536 -0.001655 0.000336 -0.002338 0.003268 11 H 0.000135 -0.000211 0.000032 -0.000050 -0.003077 0.002227 12 C -0.000343 -0.000465 -0.000254 0.000126 0.003520 -0.001495 13 H -0.000020 0.000118 0.000060 -0.000002 -0.000201 -0.000084 14 H -0.000018 -0.000004 -0.000071 0.000021 -0.000280 -0.000134 15 H -0.000010 -0.000065 -0.000029 0.000011 0.000921 0.000050 16 O 0.000062 -0.001147 -0.000390 0.000169 -0.000016 0.000760 17 O -0.000125 0.000004 -0.000005 -0.000012 0.000960 -0.000243 18 H 0.000015 0.000005 -0.000017 0.000007 -0.000464 0.000195 19 O -0.000212 0.002923 0.000494 -0.000059 0.001440 -0.004519 20 O 0.000064 -0.000416 -0.000059 -0.000012 -0.002713 0.001418 7 8 9 10 11 12 1 H -0.000395 -0.000532 0.001294 0.000406 0.000135 -0.000343 2 C 0.012288 0.001948 -0.009807 -0.006536 -0.000211 -0.000465 3 H 0.000913 0.000107 -0.001275 -0.001655 0.000032 -0.000254 4 H -0.000208 0.000263 -0.000361 0.000336 -0.000050 0.000126 5 C -0.010035 -0.001282 0.007177 -0.002338 -0.003077 0.003520 6 H -0.007686 -0.001591 0.006430 0.003268 0.002227 -0.001495 7 C 0.034545 -0.002210 -0.007869 -0.016893 -0.001973 -0.006779 8 H -0.002210 -0.001153 0.008176 0.002446 0.004532 -0.010116 9 H -0.007869 0.008176 -0.011642 -0.011110 -0.005704 0.020867 10 C -0.016893 0.002446 -0.011110 -0.065896 -0.005503 0.057304 11 H -0.001973 0.004532 -0.005704 -0.005503 -0.007106 0.025684 12 C -0.006779 -0.010116 0.020867 0.057304 0.025684 -0.043198 13 H 0.000766 0.000851 -0.001524 -0.012507 -0.003119 0.012755 14 H 0.001941 -0.000592 0.003900 0.011838 0.003815 -0.016887 15 H -0.003016 -0.001343 0.001498 0.015905 0.003958 -0.011307 16 O -0.000403 -0.000177 0.000264 0.002765 -0.000984 0.000948 17 O 0.000478 -0.000400 0.000398 -0.002460 -0.000517 -0.000434 18 H 0.000146 -0.000008 0.000002 0.000332 -0.000006 0.000014 19 O 0.015093 0.001981 -0.003254 0.033297 -0.011721 -0.035011 20 O 0.000095 -0.000387 0.000437 -0.005818 0.003667 0.006473 13 14 15 16 17 18 1 H -0.000020 -0.000018 -0.000010 0.000062 -0.000125 0.000015 2 C 0.000118 -0.000004 -0.000065 -0.001147 0.000004 0.000005 3 H 0.000060 -0.000071 -0.000029 -0.000390 -0.000005 -0.000017 4 H -0.000002 0.000021 0.000011 0.000169 -0.000012 0.000007 5 C -0.000201 -0.000280 0.000921 -0.000016 0.000960 -0.000464 6 H -0.000084 -0.000134 0.000050 0.000760 -0.000243 0.000195 7 C 0.000766 0.001941 -0.003016 -0.000403 0.000478 0.000146 8 H 0.000851 -0.000592 -0.001343 -0.000177 -0.000400 -0.000008 9 H -0.001524 0.003900 0.001498 0.000264 0.000398 0.000002 10 C -0.012507 0.011838 0.015905 0.002765 -0.002460 0.000332 11 H -0.003119 0.003815 0.003958 -0.000984 -0.000517 -0.000006 12 C 0.012755 -0.016887 -0.011307 0.000948 -0.000434 0.000014 13 H -0.002311 0.002258 0.002613 -0.000065 0.000048 -0.000007 14 H 0.002258 0.000060 -0.003825 0.000097 -0.000072 0.000001 15 H 0.002613 -0.003825 -0.004652 0.000084 -0.000019 0.000008 16 O -0.000065 0.000097 0.000084 -0.000733 0.001180 -0.000195 17 O 0.000048 -0.000072 -0.000019 0.001180 -0.001443 0.000375 18 H -0.000007 0.000001 0.000008 -0.000195 0.000375 -0.000167 19 O 0.001569 0.001274 -0.010196 -0.001749 0.002671 -0.000339 20 O 0.000309 -0.002931 0.005543 -0.000059 -0.000609 0.000118 19 20 1 H -0.000212 0.000064 2 C 0.002923 -0.000416 3 H 0.000494 -0.000059 4 H -0.000059 -0.000012 5 C 0.001440 -0.002713 6 H -0.004519 0.001418 7 C 0.015093 0.000095 8 H 0.001981 -0.000387 9 H -0.003254 0.000437 10 C 0.033297 -0.005818 11 H -0.011721 0.003667 12 C -0.035011 0.006473 13 H 0.001569 0.000309 14 H 0.001274 -0.002931 15 H -0.010196 0.005543 16 O -0.001749 -0.000059 17 O 0.002671 -0.000609 18 H -0.000339 0.000118 19 O 0.456445 -0.163184 20 O -0.163184 0.865404 Mulliken charges and spin densities: 1 2 1 H 0.265777 -0.000119 2 C -1.140882 -0.001023 3 H 0.258898 0.000090 4 H 0.246578 -0.000134 5 C 0.623462 -0.002721 6 H 0.399482 0.001524 7 C -0.584600 0.008798 8 H 0.336509 0.000513 9 H 0.279348 -0.002102 10 C 0.613617 -0.002819 11 H 0.369004 0.004080 12 C -1.179805 0.001401 13 H 0.243471 0.001508 14 H 0.252308 0.000391 15 H 0.283187 -0.003870 16 O -0.511652 0.000412 17 O -0.238143 -0.000228 18 H 0.122031 0.000016 19 O -0.220753 0.286943 20 O -0.417834 0.707342 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369630 -0.001187 5 C 1.022944 -0.001197 7 C 0.031256 0.007209 10 C 0.982621 0.001261 12 C -0.400840 -0.000571 16 O -0.511652 0.000412 17 O -0.116112 -0.000212 19 O -0.220753 0.286943 20 O -0.417834 0.707342 APT charges: 1 1 H 0.003753 2 C 0.010657 3 H 0.002504 4 H -0.006732 5 C 0.455477 6 H -0.037745 7 C -0.015156 8 H -0.001985 9 H -0.006149 10 C 0.405155 11 H 0.005080 12 C -0.013093 13 H 0.011355 14 H -0.001839 15 H 0.008638 16 O -0.309634 17 O -0.312403 18 H 0.237797 19 O -0.331050 20 O -0.104629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010181 5 C 0.417732 7 C -0.023290 10 C 0.410235 12 C 0.005062 16 O -0.309634 17 O -0.074605 19 O -0.331050 20 O -0.104629 Electronic spatial extent (au): = 1444.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8046 Y= -1.5703 Z= 0.1686 Tot= 2.3981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8790 YY= -50.0225 ZZ= -56.7257 XY= 4.3780 XZ= -7.2733 YZ= -1.1043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0033 YY= 4.8532 ZZ= -1.8500 XY= 4.3780 XZ= -7.2733 YZ= -1.1043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8577 YYY= 28.5697 ZZZ= 0.2989 XYY= 12.0725 XXY= -1.3672 XXZ= 1.8104 XZZ= 1.2920 YZZ= -0.6342 YYZ= -3.3483 XYZ= -5.5732 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.6653 YYYY= -379.3139 ZZZZ= -253.1305 XXXY= 25.1126 XXXZ= -12.8071 YYYX= 39.5781 YYYZ= 2.0930 ZZZX= 7.7311 ZZZY= -1.2426 XXYY= -248.0318 XXZZ= -241.1709 YYZZ= -116.6382 XXYZ= 2.6993 YYXZ= 1.6363 ZZXY= 1.2642 N-N= 4.994469581103D+02 E-N=-2.165981646669D+03 KE= 4.950178457958D+02 Exact polarizability: 91.096 -6.545 86.270 -1.596 -1.708 73.645 Approx polarizability: 87.318 -8.283 92.444 0.839 -0.651 82.325 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00736 0.00263 0.00246 2 C(13) -0.00002 -0.02463 -0.00879 -0.00822 3 H(1) 0.00004 0.19069 0.06804 0.06361 4 H(1) 0.00001 0.05596 0.01997 0.01866 5 C(13) 0.00029 0.32715 0.11674 0.10913 6 H(1) 0.00009 0.39358 0.14044 0.13128 7 C(13) 0.00003 0.03774 0.01347 0.01259 8 H(1) -0.00037 -1.66849 -0.59536 -0.55655 9 H(1) -0.00014 -0.64579 -0.23043 -0.21541 10 C(13) -0.01001 -11.25024 -4.01436 -3.75267 11 H(1) 0.00298 13.33107 4.75686 4.44677 12 C(13) 0.00606 6.81302 2.43105 2.27258 13 H(1) -0.00011 -0.47793 -0.17054 -0.15942 14 H(1) -0.00020 -0.90340 -0.32236 -0.30134 15 H(1) -0.00029 -1.30734 -0.46649 -0.43608 16 O(17) 0.00002 -0.01485 -0.00530 -0.00495 17 O(17) 0.00112 -0.68069 -0.24289 -0.22705 18 H(1) 0.00003 0.13054 0.04658 0.04354 19 O(17) 0.04030 -24.43096 -8.71757 -8.14929 20 O(17) 0.03995 -24.21701 -8.64123 -8.07792 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001423 -0.000249 -0.001174 2 Atom 0.001989 -0.000683 -0.001306 3 Atom 0.001126 -0.000384 -0.000742 4 Atom 0.001597 -0.000727 -0.000870 5 Atom 0.005267 -0.002825 -0.002442 6 Atom 0.009876 -0.004893 -0.004983 7 Atom 0.002026 0.000736 -0.002761 8 Atom 0.000542 -0.000407 -0.000134 9 Atom 0.000824 0.003327 -0.004151 10 Atom -0.003641 -0.005403 0.009044 11 Atom -0.003090 -0.009907 0.012997 12 Atom 0.004959 -0.006720 0.001761 13 Atom -0.002674 -0.001254 0.003928 14 Atom -0.004649 0.006631 -0.001982 15 Atom -0.003944 -0.001442 0.005386 16 Atom 0.002833 -0.002230 -0.000603 17 Atom 0.002888 -0.001644 -0.001243 18 Atom 0.002378 -0.000841 -0.001537 19 Atom 0.412432 0.372789 -0.785221 20 Atom 0.781426 0.702974 -1.484401 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001559 -0.000348 0.000212 2 Atom -0.001312 0.000200 -0.000106 3 Atom -0.000962 0.000477 -0.000230 4 Atom -0.000557 -0.000082 0.000018 5 Atom -0.002695 0.002309 -0.001151 6 Atom -0.001212 -0.001445 -0.000114 7 Atom -0.006921 0.004418 -0.003338 8 Atom -0.002367 0.002661 -0.002121 9 Atom -0.006122 0.001482 -0.001856 10 Atom -0.005381 0.007058 -0.010480 11 Atom -0.001748 0.011493 -0.000693 12 Atom 0.008255 -0.014249 -0.013194 13 Atom -0.000256 0.000665 -0.004347 14 Atom 0.002453 -0.000881 -0.005108 15 Atom 0.002196 -0.005972 -0.009236 16 Atom 0.000110 0.001752 0.000927 17 Atom 0.002209 0.002801 0.000999 18 Atom 0.002053 0.001421 0.000709 19 Atom 1.242289 0.017010 -0.022791 20 Atom 2.270547 -0.037573 -0.031871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.651 -0.232 -0.217 0.0544 -0.1286 0.9902 1 H(1) Bbb -0.0012 -0.631 -0.225 -0.210 0.5198 0.8503 0.0819 Bcc 0.0024 1.282 0.457 0.428 0.8525 -0.5103 -0.1131 Baa -0.0013 -0.178 -0.063 -0.059 0.0272 0.2171 0.9758 2 C(13) Bbb -0.0012 -0.163 -0.058 -0.054 0.3818 0.8999 -0.2109 Bcc 0.0025 0.341 0.122 0.114 0.9238 -0.3783 0.0584 Baa -0.0009 -0.457 -0.163 -0.153 -0.3297 -0.2253 0.9168 3 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 0.3443 0.8755 0.3389 Bcc 0.0017 0.912 0.325 0.304 0.8791 -0.4274 0.2111 Baa -0.0009 -0.465 -0.166 -0.155 0.0334 0.0012 0.9994 4 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 0.2214 0.9752 -0.0086 Bcc 0.0017 0.921 0.329 0.307 0.9746 -0.2215 -0.0323 Baa -0.0039 -0.521 -0.186 -0.174 0.1349 0.8677 0.4785 5 C(13) Bbb -0.0029 -0.390 -0.139 -0.130 -0.3696 -0.4040 0.8368 Bcc 0.0068 0.910 0.325 0.304 0.9194 -0.2897 0.2662 Baa -0.0053 -2.825 -1.008 -0.942 0.1232 0.5980 0.7920 6 H(1) Bbb -0.0048 -2.570 -0.917 -0.857 0.0065 0.7975 -0.6032 Bcc 0.0101 5.394 1.925 1.799 0.9924 -0.0795 -0.0944 Baa -0.0058 -0.784 -0.280 -0.262 0.7170 0.5169 -0.4677 7 C(13) Bbb -0.0048 -0.639 -0.228 -0.213 0.0897 0.5969 0.7973 Bcc 0.0106 1.424 0.508 0.475 0.6913 -0.6136 0.3816 Baa -0.0025 -1.325 -0.473 -0.442 -0.5909 0.1385 0.7947 8 H(1) Bbb -0.0023 -1.246 -0.445 -0.416 0.4914 0.8431 0.2185 Bcc 0.0048 2.571 0.917 0.858 0.6398 -0.5196 0.5663 Baa -0.0046 -2.449 -0.874 -0.817 -0.0674 0.1780 0.9817 9 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.7804 0.6225 -0.0592 Bcc 0.0088 4.674 1.668 1.559 -0.6216 0.7621 -0.1809 Baa -0.0114 -1.525 -0.544 -0.509 0.2950 0.8876 0.3537 10 C(13) Bbb -0.0067 -0.902 -0.322 -0.301 0.8790 -0.1069 -0.4647 Bcc 0.0181 2.427 0.866 0.810 0.3747 -0.4480 0.8117 Baa -0.0108 -5.781 -2.063 -1.928 0.5258 0.8190 -0.2297 11 H(1) Bbb -0.0082 -4.384 -1.564 -1.462 0.7134 -0.5717 -0.4052 Bcc 0.0191 10.165 3.627 3.391 0.4632 -0.0491 0.8849 Baa -0.0166 -2.226 -0.794 -0.742 0.1422 0.7480 0.6483 12 C(13) Bbb -0.0083 -1.114 -0.397 -0.372 0.7584 -0.5032 0.4142 Bcc 0.0249 3.340 1.192 1.114 -0.6361 -0.4328 0.6388 Baa -0.0037 -1.993 -0.711 -0.665 -0.1043 0.8611 0.4976 13 H(1) Bbb -0.0027 -1.450 -0.517 -0.484 0.9916 0.1288 -0.0150 Bcc 0.0065 3.442 1.228 1.148 0.0770 -0.4918 0.8673 Baa -0.0052 -2.769 -0.988 -0.924 0.9479 -0.2699 -0.1694 14 H(1) Bbb -0.0043 -2.290 -0.817 -0.764 0.2624 0.3598 0.8954 Bcc 0.0095 5.059 1.805 1.688 0.1807 0.8931 -0.4119 Baa -0.0088 -4.669 -1.666 -1.557 0.4728 0.6328 0.6132 15 H(1) Bbb -0.0052 -2.775 -0.990 -0.926 0.8182 -0.5736 -0.0388 Bcc 0.0140 7.443 2.656 2.483 -0.3272 -0.5201 0.7890 Baa -0.0027 0.198 0.071 0.066 0.1361 0.8628 -0.4869 16 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.3827 0.4991 0.7775 Bcc 0.0036 -0.261 -0.093 -0.087 0.9138 0.0805 0.3981 Baa -0.0027 0.196 0.070 0.065 -0.5331 0.4153 0.7371 17 O(17) Bbb -0.0025 0.178 0.063 0.059 -0.0724 0.8456 -0.5288 Bcc 0.0052 -0.374 -0.133 -0.125 0.8430 0.3352 0.4207 Baa -0.0020 -1.071 -0.382 -0.357 -0.2133 -0.2055 0.9551 18 H(1) Bbb -0.0018 -0.981 -0.350 -0.327 -0.4597 0.8837 0.0874 Bcc 0.0038 2.052 0.732 0.684 0.8620 0.4205 0.2830 Baa -0.8604 62.258 22.215 20.767 -0.6564 0.6678 0.3510 19 O(17) Bbb -0.7747 56.054 20.002 18.698 0.2473 -0.2491 0.9364 Bcc 1.6351 -118.312 -42.217 -39.465 0.7127 0.7015 -0.0016 Baa -1.5290 110.636 39.478 36.904 -0.6993 0.7102 -0.0816 20 O(17) Bbb -1.4846 107.428 38.333 35.834 -0.0495 0.0659 0.9966 Bcc 3.0136 -218.064 -77.811 -72.738 0.7132 0.7009 -0.0109 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.4958 -3.9247 -0.0010 -0.0005 0.0007 7.1884 Low frequencies --- 21.5905 75.6188 93.6896 Diagonal vibrational polarizability: 75.5502645 127.6301010 55.8138480 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 -- 21.4709 75.6181 93.6888 Red. masses -- 5.5245 5.3576 4.3385 Frc consts -- 0.0015 0.0180 0.0224 IR Inten -- 2.7232 6.7936 3.4431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.15 -0.24 0.15 -0.01 0.05 0.13 0.13 -0.09 2 6 -0.10 0.05 -0.18 0.09 -0.04 0.11 0.06 0.09 -0.02 3 1 -0.07 -0.08 -0.26 -0.03 -0.07 0.13 0.04 0.04 -0.05 4 1 -0.09 0.04 -0.17 0.15 -0.05 0.22 0.05 0.16 0.07 5 6 -0.02 0.07 0.00 0.08 -0.01 0.01 0.00 0.01 0.00 6 1 -0.08 0.16 0.07 0.22 0.07 0.01 0.04 0.10 0.04 7 6 0.00 0.09 0.06 -0.01 0.00 -0.19 -0.02 -0.08 -0.16 8 1 0.00 0.18 0.10 -0.08 -0.20 -0.25 -0.04 -0.25 -0.23 9 1 0.02 0.03 0.14 -0.07 0.14 -0.35 -0.05 0.03 -0.30 10 6 -0.03 0.07 -0.03 0.04 0.06 -0.07 0.02 -0.04 -0.06 11 1 -0.05 0.16 -0.16 0.13 0.04 -0.04 0.12 0.02 -0.18 12 6 0.01 0.13 0.11 0.06 0.09 0.00 0.07 0.08 0.19 13 1 0.02 0.30 0.15 0.12 0.09 -0.02 0.18 0.24 0.21 14 1 0.04 0.03 0.25 0.01 0.09 0.01 -0.01 -0.01 0.36 15 1 -0.02 0.09 0.02 0.07 0.11 0.06 0.09 0.10 0.21 16 8 0.13 -0.03 0.02 -0.02 -0.09 0.15 -0.13 -0.07 0.15 17 8 0.14 -0.05 0.29 0.13 0.05 -0.08 -0.02 0.04 -0.05 18 1 0.06 0.02 0.31 0.41 -0.01 0.11 0.23 0.01 0.16 19 8 -0.05 -0.13 -0.08 -0.04 0.13 -0.03 -0.15 -0.18 -0.05 20 8 -0.08 -0.16 -0.21 -0.34 -0.18 0.06 0.16 0.13 -0.03 4 5 6 A A A Frequencies -- 139.8517 162.7833 212.6249 Red. masses -- 4.1483 4.6709 1.0897 Frc consts -- 0.0478 0.0729 0.0290 IR Inten -- 0.5323 1.3991 0.1507 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.18 0.21 -0.07 -0.03 0.07 -0.08 -0.36 0.42 2 6 0.09 -0.10 0.16 -0.05 -0.08 0.11 0.03 0.03 0.01 3 1 -0.05 0.01 0.28 -0.21 -0.13 0.14 0.38 0.48 0.16 4 1 0.16 -0.18 0.20 0.06 -0.18 0.20 -0.18 0.00 -0.49 5 6 0.08 -0.01 -0.08 0.03 0.06 0.03 -0.01 -0.01 -0.01 6 1 0.17 -0.11 -0.19 0.09 0.05 0.00 -0.02 -0.01 -0.01 7 6 0.02 0.06 -0.10 -0.02 0.12 0.01 -0.01 -0.01 -0.01 8 1 0.00 0.04 -0.10 -0.05 0.17 0.04 -0.02 -0.03 -0.01 9 1 0.01 0.07 -0.11 0.06 0.06 0.05 -0.02 0.00 -0.02 10 6 0.02 0.06 -0.06 -0.11 -0.03 -0.05 -0.01 -0.01 -0.01 11 1 0.02 0.08 -0.11 -0.25 0.01 -0.06 0.00 -0.01 -0.01 12 6 0.10 0.05 0.07 0.03 -0.24 -0.06 -0.02 0.00 -0.01 13 1 0.18 0.14 0.07 0.07 -0.21 -0.06 -0.02 -0.02 -0.02 14 1 0.10 -0.01 0.16 0.23 -0.26 -0.08 -0.04 0.02 -0.02 15 1 0.07 0.01 0.09 -0.08 -0.43 -0.07 -0.01 0.02 0.01 16 8 0.08 0.06 -0.16 0.12 0.04 -0.01 0.00 -0.01 -0.01 17 8 -0.17 -0.17 0.15 0.22 0.12 -0.02 0.04 0.01 0.03 18 1 -0.50 -0.02 0.04 0.23 0.04 -0.10 0.06 0.01 0.05 19 8 -0.11 0.00 -0.04 -0.23 -0.10 -0.03 -0.02 -0.01 -0.01 20 8 -0.05 0.07 0.02 -0.01 0.13 0.02 -0.01 0.01 0.00 7 8 9 A A A Frequencies -- 231.8346 246.3344 278.4587 Red. masses -- 1.0478 1.1917 2.5394 Frc consts -- 0.0332 0.0426 0.1160 IR Inten -- 0.3686 98.1989 7.2098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.01 0.08 0.06 -0.04 0.28 0.16 -0.14 2 6 0.00 0.00 -0.01 0.03 0.04 0.00 0.12 0.07 0.01 3 1 0.03 0.02 -0.01 0.03 0.01 -0.02 0.07 -0.02 -0.03 4 1 -0.02 -0.01 -0.06 0.02 0.09 0.04 0.12 0.21 0.20 5 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 -0.03 0.00 6 1 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.07 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.03 -0.05 0.06 8 1 -0.01 -0.01 0.00 -0.02 -0.07 -0.03 0.01 0.09 0.12 9 1 -0.01 0.01 -0.01 0.00 -0.01 -0.06 0.12 -0.15 0.16 10 6 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.06 -0.04 11 1 -0.02 0.00 0.01 0.02 -0.02 -0.01 0.01 -0.04 -0.08 12 6 0.01 -0.01 0.00 -0.04 0.03 0.00 -0.17 0.11 -0.07 13 1 -0.24 0.48 0.19 -0.08 0.08 0.02 -0.35 0.15 -0.02 14 1 0.39 -0.29 0.34 -0.04 0.00 0.05 -0.26 0.09 -0.02 15 1 -0.12 -0.21 -0.51 -0.02 0.05 -0.07 -0.08 0.27 -0.24 16 8 -0.01 -0.01 0.01 0.00 0.00 0.01 0.06 0.02 -0.07 17 8 -0.01 -0.01 -0.01 0.06 0.02 0.05 0.03 -0.01 -0.01 18 1 0.03 0.00 0.05 -0.45 -0.25 -0.82 0.21 0.12 0.36 19 8 0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.08 -0.08 -0.03 20 8 0.00 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 0.13 10 11 12 A A A Frequencies -- 299.8774 346.0370 377.0073 Red. masses -- 3.3728 3.5382 2.6472 Frc consts -- 0.1787 0.2496 0.2217 IR Inten -- 1.8032 4.2066 0.5071 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 -0.09 0.48 0.16 -0.13 -0.20 -0.03 0.01 2 6 0.08 0.01 -0.12 0.17 0.14 0.02 0.00 -0.05 -0.05 3 1 0.30 -0.02 -0.22 0.17 0.12 0.01 0.06 -0.08 -0.09 4 1 -0.04 0.07 -0.28 0.09 0.41 0.25 0.02 -0.18 -0.19 5 6 0.10 -0.04 0.10 -0.02 -0.06 -0.03 0.13 0.08 0.06 6 1 0.08 0.02 0.15 -0.03 -0.09 -0.04 0.18 0.13 0.07 7 6 0.05 0.08 0.15 -0.08 0.01 0.02 0.01 0.06 -0.10 8 1 -0.03 0.33 0.28 -0.06 -0.07 -0.02 -0.01 -0.35 -0.26 9 1 0.10 -0.10 0.37 -0.17 0.06 -0.02 -0.06 0.32 -0.42 10 6 0.00 0.08 -0.05 -0.10 0.04 0.13 -0.03 0.00 0.11 11 1 -0.09 0.12 -0.10 -0.13 0.00 0.20 -0.05 -0.01 0.14 12 6 0.07 0.00 -0.04 -0.05 -0.10 0.09 -0.13 0.01 -0.01 13 1 0.15 -0.06 -0.08 -0.01 -0.12 0.08 -0.32 -0.06 0.02 14 1 0.08 0.04 -0.10 0.05 -0.10 0.06 -0.14 0.06 -0.09 15 1 0.04 -0.05 0.06 -0.12 -0.21 0.13 -0.08 0.10 -0.14 16 8 0.03 -0.06 0.15 0.03 -0.08 -0.07 0.12 0.07 0.06 17 8 -0.10 -0.13 -0.12 0.05 -0.09 -0.04 -0.06 -0.05 -0.07 18 1 -0.16 -0.17 -0.25 0.11 -0.05 0.07 -0.10 0.02 -0.01 19 8 -0.11 0.01 -0.06 -0.01 0.09 0.10 -0.03 -0.07 0.10 20 8 -0.07 0.06 0.01 -0.04 0.06 -0.20 0.02 -0.02 -0.05 13 14 15 A A A Frequencies -- 446.8823 491.8626 510.4164 Red. masses -- 3.4578 2.6607 3.6852 Frc consts -- 0.4069 0.3793 0.5657 IR Inten -- 5.6410 0.7600 8.1570 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.05 0.05 0.00 -0.06 0.12 -0.02 0.16 0.05 2 6 0.00 0.04 0.04 -0.04 0.04 0.04 -0.14 0.17 0.10 3 1 -0.14 0.15 0.15 -0.21 0.16 0.18 -0.10 0.19 0.09 4 1 0.05 0.04 0.15 0.07 -0.09 0.07 -0.20 0.31 0.17 5 6 -0.05 0.04 -0.15 0.02 0.15 -0.13 -0.11 0.04 0.14 6 1 0.02 0.08 -0.15 0.13 0.27 -0.09 -0.18 0.08 0.18 7 6 0.01 0.14 -0.01 0.05 0.12 -0.05 -0.12 0.02 0.01 8 1 0.18 0.21 -0.03 0.22 0.45 0.04 -0.26 -0.33 -0.10 9 1 -0.16 0.09 0.10 0.20 -0.10 0.21 -0.14 0.25 -0.29 10 6 0.08 0.16 0.11 -0.08 -0.10 -0.05 -0.02 0.06 -0.06 11 1 0.02 0.21 0.04 -0.14 -0.12 0.01 -0.06 0.10 -0.13 12 6 0.06 0.07 -0.14 -0.12 -0.04 0.10 0.07 0.02 -0.03 13 1 -0.23 -0.11 -0.12 0.00 0.08 0.10 0.22 0.02 -0.06 14 1 0.28 0.17 -0.38 -0.30 -0.11 0.25 0.12 0.01 -0.02 15 1 0.01 0.00 -0.35 -0.05 0.07 0.17 0.01 -0.09 0.09 16 8 -0.11 -0.13 0.01 0.00 -0.08 0.06 0.14 -0.02 -0.04 17 8 0.02 -0.05 0.00 0.01 -0.09 -0.05 0.02 -0.16 -0.10 18 1 0.02 -0.14 -0.12 0.00 -0.12 -0.10 -0.01 -0.06 0.01 19 8 -0.05 -0.14 0.11 0.08 0.04 -0.03 0.07 -0.04 -0.08 20 8 0.05 -0.06 0.03 0.03 -0.02 0.03 0.06 -0.06 0.11 16 17 18 A A A Frequencies -- 591.0005 806.2992 854.0733 Red. masses -- 3.6554 2.9950 2.0750 Frc consts -- 0.7522 1.1472 0.8918 IR Inten -- 6.8907 3.1860 2.1541 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.05 0.13 -0.01 -0.01 0.01 -0.23 0.24 -0.07 2 6 -0.16 0.10 0.08 0.01 0.00 0.00 -0.02 0.01 0.07 3 1 -0.30 0.16 0.17 -0.05 0.00 0.02 0.31 -0.21 -0.20 4 1 -0.07 -0.01 0.11 0.05 -0.06 0.01 -0.23 0.18 -0.12 5 6 -0.05 0.08 0.02 0.01 0.02 0.00 0.01 -0.02 0.11 6 1 -0.18 0.13 0.11 -0.13 -0.08 -0.02 0.14 -0.26 -0.09 7 6 0.15 -0.16 0.02 0.16 0.05 0.14 0.07 0.15 -0.02 8 1 0.22 -0.03 0.05 0.27 -0.51 -0.14 -0.05 0.03 -0.03 9 1 0.29 -0.22 0.06 -0.06 0.42 -0.29 0.18 0.22 -0.14 10 6 0.17 -0.13 0.05 0.07 0.01 0.15 0.01 -0.07 -0.06 11 1 0.33 -0.19 0.11 -0.18 0.18 -0.08 -0.15 -0.13 0.10 12 6 0.07 0.03 -0.04 -0.06 -0.05 0.08 0.04 -0.02 -0.04 13 1 -0.17 0.01 0.02 -0.25 -0.20 0.09 0.03 0.18 0.01 14 1 -0.02 0.06 -0.06 -0.03 0.02 -0.05 -0.28 -0.08 0.15 15 1 0.17 0.22 -0.22 -0.05 -0.02 -0.02 0.21 0.28 -0.05 16 8 0.05 -0.01 0.00 -0.08 -0.04 -0.04 -0.11 -0.04 -0.09 17 8 0.01 -0.08 -0.05 0.02 -0.01 0.01 0.03 -0.02 0.01 18 1 -0.01 -0.04 -0.02 0.05 -0.05 -0.02 0.07 -0.05 0.00 19 8 -0.11 0.05 0.06 -0.01 0.03 -0.24 -0.01 0.00 0.07 20 8 -0.10 0.09 -0.13 -0.03 0.03 0.03 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 908.4917 916.3800 971.1143 Red. masses -- 1.5894 1.9614 2.0804 Frc consts -- 0.7729 0.9704 1.1559 IR Inten -- 4.8742 3.9424 7.5321 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.30 -0.03 -0.22 0.01 0.12 0.21 -0.05 -0.08 2 6 0.00 -0.07 -0.07 0.07 0.04 -0.02 -0.11 -0.03 0.02 3 1 -0.11 0.20 0.14 -0.23 -0.02 0.06 0.10 0.10 0.01 4 1 0.03 0.08 0.18 0.33 -0.38 -0.07 -0.31 0.34 0.12 5 6 -0.07 -0.03 -0.04 0.05 0.09 0.01 -0.01 -0.09 -0.01 6 1 -0.23 0.08 0.09 -0.18 0.05 0.05 0.02 -0.13 -0.04 7 6 0.01 0.07 0.08 0.07 -0.08 0.10 0.18 0.00 -0.03 8 1 -0.02 -0.20 -0.03 0.00 -0.31 0.02 0.29 -0.06 -0.09 9 1 -0.04 0.23 -0.13 0.06 0.09 -0.13 0.31 0.04 -0.13 10 6 -0.01 -0.06 -0.01 -0.09 0.04 -0.07 -0.02 0.08 -0.07 11 1 -0.24 -0.10 0.11 -0.15 0.01 0.00 0.05 0.09 -0.11 12 6 0.06 0.00 -0.07 -0.03 0.05 -0.08 -0.11 0.03 0.00 13 1 0.15 0.24 -0.03 0.41 0.22 -0.14 0.20 0.00 -0.08 14 1 -0.24 -0.09 0.16 0.07 -0.08 0.11 0.16 -0.04 0.03 15 1 0.23 0.27 -0.01 -0.15 -0.17 0.22 -0.33 -0.35 0.21 16 8 0.05 0.00 0.05 -0.08 -0.01 -0.04 0.05 -0.03 0.02 17 8 -0.03 0.04 0.00 0.04 -0.04 0.00 -0.04 0.05 0.01 18 1 -0.01 0.02 -0.01 0.04 -0.05 -0.01 0.00 0.01 -0.01 19 8 -0.01 0.00 0.03 0.00 -0.01 0.08 0.00 -0.01 0.06 20 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1020.5049 1032.8615 1066.6794 Red. masses -- 2.9083 2.4450 2.5344 Frc consts -- 1.7845 1.5368 1.6990 IR Inten -- 6.0224 1.6232 12.5564 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.29 -0.06 0.04 0.09 -0.10 0.19 -0.05 -0.10 2 6 0.02 -0.11 -0.08 -0.05 -0.03 0.04 0.07 -0.11 0.01 3 1 0.03 0.10 0.06 0.24 -0.08 -0.10 0.32 -0.13 -0.10 4 1 0.02 0.05 0.13 -0.26 0.24 -0.03 -0.05 0.07 -0.02 5 6 -0.08 0.03 0.08 0.01 -0.03 -0.09 -0.10 0.17 0.09 6 1 -0.29 0.06 0.17 0.27 -0.06 -0.20 0.01 0.24 0.10 7 6 0.03 0.05 -0.03 -0.02 -0.05 0.00 -0.05 0.03 -0.01 8 1 -0.20 0.08 0.05 0.39 -0.03 -0.11 0.18 0.10 -0.05 9 1 0.33 0.05 -0.11 -0.20 -0.09 0.10 0.34 -0.01 -0.07 10 6 0.04 0.01 -0.09 -0.05 -0.04 0.13 -0.06 -0.14 0.10 11 1 0.26 0.01 -0.15 -0.19 -0.04 0.18 0.20 -0.17 0.08 12 6 -0.03 -0.01 0.08 0.02 0.06 -0.09 0.02 0.13 -0.03 13 1 -0.24 -0.23 0.07 0.36 0.25 -0.13 0.24 -0.02 -0.12 14 1 0.10 0.09 -0.14 0.05 -0.07 0.11 0.43 0.13 -0.14 15 1 -0.09 -0.10 -0.09 -0.01 -0.01 0.16 -0.17 -0.21 0.07 16 8 -0.13 0.18 0.02 -0.05 0.16 0.07 0.02 -0.09 -0.06 17 8 0.12 -0.15 -0.02 0.09 -0.11 -0.02 -0.04 0.03 0.00 18 1 -0.05 0.03 0.07 -0.07 0.06 0.06 0.03 -0.04 -0.03 19 8 0.01 0.00 0.04 -0.01 0.00 -0.05 -0.01 0.01 -0.04 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1134.6310 1165.5055 1167.7653 Red. masses -- 2.1558 1.8393 2.4398 Frc consts -- 1.6352 1.4721 1.9603 IR Inten -- 14.1319 21.3995 8.3409 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.06 0.02 0.06 0.01 -0.05 0.00 0.18 -0.14 2 6 0.04 -0.02 -0.01 -0.04 0.00 0.00 0.06 -0.09 0.10 3 1 0.01 -0.03 0.00 0.01 0.08 0.03 0.47 -0.31 -0.21 4 1 0.09 -0.07 0.01 -0.10 0.12 0.04 -0.17 0.09 -0.17 5 6 -0.06 0.02 0.10 0.09 0.04 -0.08 -0.13 0.16 -0.10 6 1 -0.17 0.15 0.22 0.24 -0.09 -0.22 -0.02 0.24 -0.10 7 6 -0.01 0.01 -0.09 -0.08 0.06 0.12 -0.01 -0.09 0.09 8 1 0.03 0.24 0.00 -0.44 -0.16 0.13 0.22 -0.19 -0.03 9 1 -0.10 -0.10 0.11 -0.13 0.20 -0.06 -0.20 0.04 -0.02 10 6 0.17 0.12 0.08 0.14 -0.08 -0.04 0.05 0.09 -0.12 11 1 0.22 0.02 0.24 0.54 -0.18 0.02 0.02 0.16 -0.23 12 6 -0.11 -0.09 -0.09 -0.07 0.01 -0.02 0.00 -0.08 0.02 13 1 0.25 0.28 -0.07 0.15 -0.01 -0.07 -0.17 -0.02 0.08 14 1 -0.32 -0.33 0.37 0.09 -0.08 0.08 -0.25 -0.06 0.06 15 1 -0.06 -0.03 0.30 -0.18 -0.19 0.15 0.08 0.08 -0.06 16 8 0.00 -0.01 -0.03 -0.01 -0.01 0.01 0.04 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 19 8 -0.03 -0.01 -0.04 -0.01 -0.01 0.01 0.02 -0.01 0.05 20 8 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.01 28 29 30 A A A Frequencies -- 1187.1561 1275.0217 1292.7517 Red. masses -- 2.2275 3.6453 1.8578 Frc consts -- 1.8496 3.4916 1.8293 IR Inten -- 26.8505 6.5645 10.7191 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.18 -0.11 -0.03 -0.08 0.08 0.03 0.05 -0.05 2 6 -0.10 -0.07 -0.05 0.01 0.02 -0.04 -0.01 -0.01 0.02 3 1 0.06 0.28 0.11 -0.11 0.05 0.03 0.04 -0.02 -0.02 4 1 -0.19 0.29 0.24 0.09 -0.03 0.08 -0.04 0.00 -0.06 5 6 0.17 0.13 0.09 -0.01 -0.06 0.09 0.00 0.04 -0.06 6 1 0.44 0.25 0.07 0.21 0.18 0.18 -0.14 -0.23 -0.19 7 6 -0.01 -0.12 0.01 -0.03 0.05 -0.01 0.01 -0.04 -0.02 8 1 -0.08 -0.05 0.06 0.53 0.06 -0.18 -0.48 0.03 0.16 9 1 -0.10 -0.16 0.10 -0.52 0.05 0.14 0.60 -0.06 -0.17 10 6 -0.03 0.07 0.01 0.03 -0.06 -0.05 -0.06 0.09 0.07 11 1 -0.23 0.12 -0.01 0.01 -0.01 -0.15 0.08 -0.08 0.34 12 6 0.03 -0.04 0.00 -0.02 0.02 0.01 0.02 -0.03 -0.02 13 1 -0.09 0.04 0.05 0.09 -0.05 -0.04 -0.04 0.12 0.04 14 1 -0.15 -0.02 0.02 0.07 0.02 -0.02 -0.08 -0.01 -0.01 15 1 0.11 0.11 -0.04 -0.06 -0.06 -0.04 0.09 0.10 0.03 16 8 -0.06 -0.04 -0.08 -0.01 0.01 -0.03 0.01 -0.01 0.03 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.06 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 19 8 0.00 0.00 0.00 0.20 -0.19 0.03 0.09 -0.11 -0.04 20 8 0.00 0.00 0.00 -0.20 0.20 0.00 -0.08 0.08 0.01 31 32 33 A A A Frequencies -- 1310.9190 1362.0818 1366.5578 Red. masses -- 1.2753 1.3550 1.2180 Frc consts -- 1.2912 1.4812 1.3402 IR Inten -- 1.0537 1.9196 9.7718 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.11 0.07 -0.14 0.12 -0.03 0.01 -0.03 0.03 2 6 0.00 0.04 -0.05 0.01 -0.02 0.04 0.00 0.01 -0.01 3 1 -0.12 0.04 0.01 -0.02 0.00 0.05 0.00 -0.02 -0.02 4 1 0.15 -0.12 0.04 -0.14 0.14 -0.04 0.03 -0.03 0.01 5 6 -0.05 -0.01 0.05 0.08 -0.08 -0.05 -0.03 -0.01 0.01 6 1 0.49 -0.18 -0.25 -0.19 0.53 0.44 0.18 0.07 -0.01 7 6 -0.07 -0.01 0.05 -0.01 0.03 0.03 0.01 -0.01 0.03 8 1 0.43 -0.03 -0.11 0.13 -0.08 -0.05 0.14 -0.01 -0.02 9 1 0.35 0.05 -0.14 0.08 0.05 -0.02 -0.10 0.05 -0.02 10 6 -0.04 0.04 0.00 -0.09 0.03 0.00 0.02 0.05 -0.09 11 1 0.41 0.04 -0.11 0.52 -0.11 0.08 -0.11 -0.45 0.78 12 6 0.02 -0.05 -0.01 0.02 -0.03 0.00 0.02 0.03 0.04 13 1 -0.03 0.09 0.03 -0.01 0.11 0.03 -0.12 -0.13 0.03 14 1 -0.12 -0.03 0.01 -0.06 0.02 -0.06 -0.03 0.08 -0.03 15 1 0.10 0.09 -0.02 0.08 0.08 -0.03 -0.10 -0.15 -0.06 16 8 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 0.04 0.02 -0.11 0.11 0.03 -0.01 0.01 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.03 20 8 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1391.1181 1410.3924 1415.6780 Red. masses -- 1.1499 1.2348 1.2744 Frc consts -- 1.3111 1.4472 1.5048 IR Inten -- 6.7125 69.7996 12.9629 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 0.05 0.09 -0.01 0.01 0.14 -0.05 0.01 2 6 0.02 0.01 0.00 -0.01 0.03 0.02 -0.03 0.02 0.01 3 1 -0.08 -0.06 -0.01 -0.01 -0.10 -0.06 0.10 -0.07 -0.09 4 1 0.00 0.00 -0.05 0.01 -0.10 -0.12 0.06 -0.12 -0.02 5 6 -0.06 -0.05 -0.01 -0.01 -0.07 -0.04 0.01 0.00 0.00 6 1 0.43 0.35 0.08 0.24 0.39 0.16 -0.01 -0.01 0.00 7 6 0.02 0.00 0.01 -0.05 0.00 0.02 0.00 0.00 0.00 8 1 -0.27 -0.06 0.07 -0.04 -0.04 0.01 0.00 0.00 0.00 9 1 0.21 -0.01 -0.04 0.33 0.00 -0.09 -0.02 0.00 0.01 10 6 0.04 -0.01 0.02 0.06 0.00 0.00 0.03 0.02 -0.02 11 1 -0.28 0.10 -0.08 -0.23 0.06 -0.03 -0.05 -0.04 0.11 12 6 -0.01 0.02 -0.01 -0.02 0.00 0.00 -0.10 -0.07 0.07 13 1 -0.01 -0.05 -0.02 0.03 -0.04 -0.02 0.52 0.23 -0.02 14 1 0.04 -0.03 0.05 0.07 -0.03 0.03 0.35 0.14 -0.37 15 1 -0.03 -0.03 0.05 0.00 0.02 0.02 0.18 0.40 -0.31 16 8 -0.01 -0.03 0.00 0.00 0.05 -0.02 0.00 -0.01 0.00 17 8 0.03 0.01 -0.02 -0.03 -0.01 0.02 0.01 0.00 0.00 18 1 -0.44 0.46 0.12 0.48 -0.51 -0.14 -0.08 0.09 0.02 19 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.7241 1433.5728 1462.5583 Red. masses -- 1.2969 1.5902 1.0945 Frc consts -- 1.5423 1.9255 1.3794 IR Inten -- 1.9855 11.8218 4.1553 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.20 0.04 0.00 -0.10 0.09 -0.01 -0.06 0.06 2 6 -0.11 0.09 0.04 0.02 0.01 -0.01 0.01 0.00 0.00 3 1 0.33 -0.27 -0.33 -0.05 -0.10 -0.05 -0.07 -0.08 -0.02 4 1 0.20 -0.44 -0.08 0.02 0.01 0.00 -0.05 0.07 -0.01 5 6 0.04 -0.01 -0.01 -0.11 0.00 0.02 0.00 -0.01 0.00 6 1 -0.09 0.03 0.07 0.41 0.13 -0.08 0.04 0.05 0.02 7 6 0.01 0.01 0.00 0.16 0.01 -0.03 0.02 -0.08 0.02 8 1 -0.01 0.02 0.01 -0.42 -0.14 0.09 0.02 0.61 0.30 9 1 -0.08 0.02 0.01 -0.43 -0.04 0.21 -0.21 0.40 -0.52 10 6 -0.03 -0.01 0.01 -0.10 0.00 0.03 -0.02 -0.01 0.01 11 1 0.11 0.00 -0.04 0.37 -0.04 -0.03 0.04 0.01 -0.04 12 6 0.03 0.02 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 13 1 -0.14 -0.04 0.01 0.01 0.18 0.04 0.01 -0.04 -0.02 14 1 -0.10 -0.03 0.09 -0.03 0.07 -0.13 0.05 -0.03 0.04 15 1 -0.04 -0.10 0.08 0.03 0.02 0.02 0.04 0.06 -0.01 16 8 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 -0.10 0.11 0.03 0.19 -0.21 -0.05 0.01 -0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.5912 1494.2237 1505.4320 Red. masses -- 1.0607 1.0530 1.0476 Frc consts -- 1.3941 1.3852 1.3988 IR Inten -- 4.0798 6.8098 10.6376 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.39 0.45 0.11 0.19 -0.22 -0.20 0.07 -0.01 2 6 0.01 0.03 -0.03 -0.01 -0.01 0.02 -0.02 -0.01 -0.02 3 1 -0.01 -0.37 -0.25 -0.03 0.17 0.13 0.34 0.19 -0.02 4 1 -0.05 0.32 0.29 0.01 -0.15 -0.18 0.20 -0.09 0.32 5 6 0.03 0.02 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.01 6 1 -0.11 -0.01 0.01 0.03 0.00 0.01 0.02 0.04 0.01 7 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.02 -0.03 -0.02 0.03 0.10 0.03 0.00 0.01 0.00 9 1 0.08 -0.03 0.00 -0.02 0.06 -0.08 -0.02 0.02 -0.01 10 6 0.03 -0.01 0.00 0.03 -0.03 0.00 0.00 0.00 -0.02 11 1 -0.08 0.01 -0.01 -0.10 0.01 -0.03 -0.02 -0.04 0.05 12 6 0.01 -0.02 0.00 0.02 -0.03 0.00 -0.02 -0.01 -0.03 13 1 -0.08 0.27 0.10 -0.14 0.53 0.19 -0.32 0.05 0.08 14 1 -0.07 0.13 -0.21 -0.16 0.27 -0.43 0.45 -0.09 -0.01 15 1 -0.06 -0.13 0.13 -0.12 -0.26 0.24 0.16 0.26 0.48 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1508.5589 3048.4300 3055.7267 Red. masses -- 1.0553 1.0607 1.0369 Frc consts -- 1.4150 5.8073 5.7045 IR Inten -- 0.8473 7.4926 16.9736 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.09 0.00 -0.04 -0.08 -0.08 -0.03 -0.06 -0.06 2 6 -0.03 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.00 3 1 0.45 0.25 -0.03 0.03 -0.05 0.08 0.03 -0.05 0.09 4 1 0.26 -0.12 0.44 0.06 0.05 -0.03 0.06 0.04 -0.03 5 6 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.04 0.08 0.02 0.03 -0.05 0.08 -0.01 0.02 -0.03 7 6 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 8 1 -0.07 0.06 0.05 -0.14 0.18 -0.47 -0.02 0.02 -0.05 9 1 0.05 0.05 -0.07 0.14 0.62 0.49 0.02 0.11 0.08 10 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.04 -0.05 -0.01 -0.04 -0.02 0.00 -0.03 -0.01 12 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.04 0.01 13 1 0.23 -0.01 -0.05 0.03 -0.02 0.10 -0.14 0.13 -0.51 14 1 -0.33 0.08 -0.02 -0.01 -0.10 -0.06 0.09 0.55 0.35 15 1 -0.12 -0.21 -0.33 -0.07 0.04 0.00 0.39 -0.25 -0.01 16 8 0.00 0.01 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 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3057.9143 3060.2013 3101.7277 Red. masses -- 1.0656 1.0556 1.0999 Frc consts -- 5.8706 5.8246 6.2347 IR Inten -- 8.7498 22.5150 9.4077 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.20 0.21 -0.13 -0.28 -0.30 -0.02 -0.05 -0.05 2 6 0.02 -0.02 0.01 -0.03 0.02 0.01 0.00 0.00 0.01 3 1 -0.14 0.25 -0.40 0.13 -0.23 0.37 -0.02 0.04 -0.06 4 1 -0.22 -0.15 0.10 0.32 0.23 -0.15 0.01 0.01 0.00 5 6 -0.02 0.03 -0.05 -0.01 0.03 -0.04 0.00 0.01 -0.01 6 1 0.21 -0.38 0.59 0.17 -0.32 0.50 0.04 -0.08 0.13 7 6 0.00 0.00 0.01 0.00 0.02 0.01 -0.03 -0.01 -0.08 8 1 -0.04 0.05 -0.12 0.00 -0.01 0.02 0.22 -0.31 0.74 9 1 0.00 -0.02 -0.01 -0.04 -0.18 -0.14 0.08 0.39 0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.01 0.01 0.00 0.02 0.01 -0.02 -0.11 -0.06 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.02 -0.07 0.01 -0.01 0.03 -0.01 0.01 -0.02 14 1 0.01 0.07 0.05 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 15 1 0.05 -0.03 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3128.1887 3136.3263 3147.7192 Red. masses -- 1.0989 1.1015 1.0994 Frc consts -- 6.3356 6.3838 6.4181 IR Inten -- 8.7540 20.0472 7.8628 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.17 0.39 0.39 -0.08 -0.18 -0.20 2 6 0.00 0.00 0.00 -0.01 0.01 -0.09 0.03 0.03 0.00 3 1 0.00 0.00 0.00 0.22 -0.36 0.57 0.03 -0.03 0.06 4 1 0.00 0.00 0.00 -0.27 -0.18 0.11 -0.30 -0.20 0.14 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.04 -0.07 0.10 0.00 -0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.01 -0.02 0.06 0.02 -0.02 0.05 9 1 -0.01 -0.03 -0.02 0.01 0.04 0.03 0.00 0.04 0.03 10 6 0.00 0.03 0.02 0.00 0.00 0.00 -0.01 -0.03 -0.02 11 1 -0.05 -0.34 -0.20 0.00 -0.03 -0.02 0.06 0.35 0.21 12 6 -0.01 -0.04 -0.08 0.00 0.00 0.00 -0.05 0.04 -0.03 13 1 0.16 -0.17 0.59 0.00 0.00 -0.01 0.11 -0.11 0.44 14 1 0.08 0.53 0.33 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 1 -0.16 0.09 -0.01 -0.01 0.01 0.00 0.52 -0.31 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.0994 3154.8208 3831.3301 Red. masses -- 1.1023 1.0932 1.0686 Frc consts -- 6.4362 6.4103 9.2420 IR Inten -- 19.9784 10.2104 37.7542 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.35 0.38 0.01 0.02 0.02 0.00 0.00 0.00 2 6 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.52 0.36 -0.25 0.03 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.02 0.04 0.02 -0.02 0.05 0.00 0.00 0.00 9 1 0.01 0.04 0.03 0.01 0.07 0.05 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 0.00 0.00 0.00 11 1 0.02 0.16 0.09 0.11 0.67 0.40 0.00 0.00 0.00 12 6 -0.03 0.02 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 13 1 0.06 -0.06 0.24 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.03 -0.02 0.06 0.29 0.18 0.00 0.00 0.00 15 1 0.31 -0.19 -0.01 -0.42 0.25 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.69 -0.51 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 -- 801.635431808.521072063.90495 X 0.99901 0.00190 -0.04441 Y -0.00271 0.99983 -0.01817 Z 0.04437 0.01827 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10805 0.04789 0.04197 Rotational constants (GHZ): 2.25132 0.99791 0.87443 Zero-point vibrational energy 435266.5 (Joules/Mol) 104.03119 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.89 108.80 134.80 201.22 234.21 (Kelvin) 305.92 333.56 354.42 400.64 431.46 497.87 542.43 642.96 707.68 734.37 850.32 1160.08 1228.82 1307.12 1318.46 1397.22 1468.28 1486.06 1534.71 1632.48 1676.90 1680.15 1708.05 1834.47 1859.98 1886.12 1959.73 1966.17 2001.51 2029.24 2036.84 2044.10 2062.59 2104.29 2148.94 2149.85 2165.98 2170.48 4386.01 4396.50 4399.65 4402.94 4462.69 4500.76 4512.47 4528.86 4529.41 4539.08 5512.42 Zero-point correction= 0.165784 (Hartree/Particle) Thermal correction to Energy= 0.176884 Thermal correction to Enthalpy= 0.177828 Thermal correction to Gibbs Free Energy= 0.127589 Sum of electronic and zero-point Energies= -497.699500 Sum of electronic and thermal Energies= -497.688400 Sum of electronic and thermal Enthalpies= -497.687456 Sum of electronic and thermal Free Energies= -497.737696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.997 38.549 105.739 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.483 Vibrational 109.219 32.587 34.265 Vibration 1 0.593 1.985 6.493 Vibration 2 0.599 1.965 4.002 Vibration 3 0.603 1.954 3.582 Vibration 4 0.615 1.913 2.806 Vibration 5 0.623 1.888 2.517 Vibration 6 0.644 1.822 2.021 Vibration 7 0.653 1.792 1.865 Vibration 8 0.661 1.769 1.757 Vibration 9 0.679 1.713 1.543 Vibration 10 0.692 1.674 1.418 Vibration 11 0.724 1.583 1.184 Vibration 12 0.748 1.519 1.051 Vibration 13 0.806 1.368 0.805 Vibration 14 0.848 1.268 0.679 Vibration 15 0.866 1.227 0.633 Vibration 16 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.205798D-58 -58.686559 -135.130797 Total V=0 0.370461D+18 17.568742 40.453524 Vib (Bot) 0.269337D-72 -72.569704 -167.097918 Vib (Bot) 1 0.964713D+01 0.984398 2.266660 Vib (Bot) 2 0.272527D+01 0.435409 1.002567 Vib (Bot) 3 0.219312D+01 0.341062 0.785324 Vib (Bot) 4 0.145400D+01 0.162563 0.374316 Vib (Bot) 5 0.124086D+01 0.093723 0.215804 Vib (Bot) 6 0.933128D+00 -0.030059 -0.069213 Vib (Bot) 7 0.848880D+00 -0.071154 -0.163837 Vib (Bot) 8 0.793672D+00 -0.100359 -0.231085 Vib (Bot) 9 0.691010D+00 -0.160516 -0.369601 Vib (Bot) 10 0.634226D+00 -0.197756 -0.455351 Vib (Bot) 11 0.534545D+00 -0.272016 -0.626340 Vib (Bot) 12 0.480582D+00 -0.318232 -0.732757 Vib (Bot) 13 0.384711D+00 -0.414866 -0.955263 Vib (Bot) 14 0.336550D+00 -0.472951 -1.089009 Vib (Bot) 15 0.319009D+00 -0.496197 -1.142535 Vib (Bot) 16 0.254992D+00 -0.593474 -1.366525 Vib (V=0) 0.484839D+04 3.685598 8.486402 Vib (V=0) 1 0.101601D+02 1.006897 2.318466 Vib (V=0) 2 0.327076D+01 0.514648 1.185021 Vib (V=0) 3 0.274939D+01 0.439237 1.011379 Vib (V=0) 4 0.203756D+01 0.309111 0.711755 Vib (V=0) 5 0.183781D+01 0.264300 0.608574 Vib (V=0) 6 0.155864D+01 0.192747 0.443816 Vib (V=0) 7 0.148519D+01 0.171782 0.395542 Vib (V=0) 8 0.143804D+01 0.157770 0.363280 Vib (V=0) 9 0.135293D+01 0.131276 0.302275 Vib (V=0) 10 0.130762D+01 0.116480 0.268205 Vib (V=0) 11 0.123194D+01 0.090590 0.208591 Vib (V=0) 12 0.119351D+01 0.076827 0.176900 Vib (V=0) 13 0.113087D+01 0.053414 0.122991 Vib (V=0) 14 0.110272D+01 0.042463 0.097776 Vib (V=0) 15 0.109310D+01 0.038660 0.089017 Vib (V=0) 16 0.106127D+01 0.025825 0.059464 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.619215D+06 5.791841 13.336208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001599 0.000000694 -0.000000502 2 6 0.000001718 0.000001320 -0.000002396 3 1 -0.000000505 0.000001389 -0.000000529 4 1 -0.000000192 0.000002029 -0.000001962 5 6 0.000000938 -0.000004929 0.000002881 6 1 -0.000000359 -0.000000006 -0.000001337 7 6 -0.000002661 -0.000001302 0.000000474 8 1 -0.000000169 0.000000585 0.000000029 9 1 -0.000001349 0.000000494 0.000000886 10 6 0.000006347 0.000001372 -0.000001806 11 1 0.000000630 -0.000003156 0.000000542 12 6 -0.000002205 -0.000001293 0.000003991 13 1 0.000000372 -0.000000271 0.000001095 14 1 -0.000000514 -0.000001268 0.000000584 15 1 -0.000000097 -0.000001404 0.000001880 16 8 0.000003014 0.000009007 -0.000003973 17 8 -0.000002719 -0.000002142 -0.000001397 18 1 0.000001048 0.000001254 -0.000000699 19 8 -0.000008830 -0.000008397 0.000001931 20 8 0.000007133 0.000006022 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009007 RMS 0.000002950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009965 RMS 0.000001694 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 --- 0.00066 0.00211 0.00240 0.00297 0.00433 Eigenvalues --- 0.00693 0.00861 0.03264 0.03688 0.03752 Eigenvalues --- 0.04057 0.04413 0.04455 0.04509 0.04558 Eigenvalues --- 0.05502 0.05780 0.06744 0.06960 0.07767 Eigenvalues --- 0.11009 0.12434 0.12468 0.13267 0.13685 Eigenvalues --- 0.14306 0.14653 0.16947 0.18024 0.18307 Eigenvalues --- 0.18912 0.19974 0.22652 0.24460 0.27666 Eigenvalues --- 0.28578 0.29995 0.30781 0.31512 0.33286 Eigenvalues --- 0.33506 0.33844 0.34023 0.34107 0.34186 Eigenvalues --- 0.34473 0.34559 0.34836 0.34947 0.35123 Eigenvalues --- 0.36702 0.45513 0.52628 0.53699 Angle between quadratic step and forces= 78.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.05645 0.00000 0.00000 0.00000 0.00000 2.05645 R4 2.86956 0.00000 0.00000 -0.00001 -0.00001 2.86955 R5 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R6 2.88581 0.00000 0.00000 -0.00001 -0.00001 2.88580 R7 2.69762 0.00001 0.00000 0.00002 0.00002 2.69765 R8 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R9 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 R10 2.86780 0.00000 0.00000 0.00000 0.00000 2.86780 R11 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R12 2.86001 0.00000 0.00000 -0.00002 -0.00002 2.86000 R13 2.76288 0.00000 0.00000 0.00000 0.00000 2.76288 R14 2.05928 0.00000 0.00000 0.00000 0.00000 2.05928 R15 2.06107 0.00000 0.00000 0.00000 0.00000 2.06107 R16 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R17 2.69153 0.00000 0.00000 -0.00002 -0.00002 2.69151 R18 1.81866 0.00000 0.00000 0.00000 0.00000 1.81866 R19 2.45550 0.00001 0.00000 0.00002 0.00002 2.45552 A1 1.89202 0.00000 0.00000 0.00000 0.00000 1.89202 A2 1.89657 0.00000 0.00000 0.00000 0.00000 1.89657 A3 1.91737 0.00000 0.00000 0.00000 0.00000 1.91737 A4 1.89495 0.00000 0.00000 0.00000 0.00000 1.89495 A5 1.93031 0.00000 0.00000 0.00001 0.00001 1.93031 A6 1.93175 0.00000 0.00000 -0.00001 -0.00001 1.93175 A7 1.91963 0.00000 0.00000 0.00000 0.00000 1.91964 A8 1.94138 0.00000 0.00000 -0.00001 -0.00001 1.94137 A9 1.82178 0.00000 0.00000 0.00001 0.00001 1.82178 A10 1.92449 0.00000 0.00000 0.00000 0.00000 1.92450 A11 1.89070 0.00000 0.00000 -0.00001 -0.00001 1.89070 A12 1.96283 0.00000 0.00000 0.00000 0.00000 1.96283 A13 1.88845 0.00000 0.00000 0.00000 0.00000 1.88844 A14 1.89131 0.00000 0.00000 -0.00001 -0.00001 1.89130 A15 2.03702 0.00000 0.00000 0.00000 0.00000 2.03702 A16 1.86586 0.00000 0.00000 0.00001 0.00001 1.86586 A17 1.88880 0.00000 0.00000 0.00000 0.00000 1.88881 A18 1.88555 0.00000 0.00000 0.00000 0.00000 1.88555 A19 1.94808 0.00000 0.00000 -0.00001 -0.00001 1.94807 A20 1.97386 0.00000 0.00000 0.00000 0.00000 1.97386 A21 1.84060 0.00000 0.00000 -0.00001 -0.00001 1.84059 A22 1.94011 0.00000 0.00000 0.00000 0.00000 1.94010 A23 1.84915 0.00000 0.00000 0.00001 0.00001 1.84916 A24 1.90452 0.00000 0.00000 0.00002 0.00002 1.90454 A25 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A26 1.93550 0.00000 0.00000 0.00002 0.00002 1.93552 A27 1.92353 0.00000 0.00000 -0.00001 -0.00001 1.92353 A28 1.89508 0.00000 0.00000 0.00000 0.00000 1.89508 A29 1.89307 0.00000 0.00000 -0.00001 -0.00001 1.89306 A30 1.90285 0.00000 0.00000 0.00001 0.00001 1.90285 A31 1.90812 0.00001 0.00000 0.00001 0.00001 1.90813 A32 1.77250 0.00000 0.00000 0.00001 0.00001 1.77250 A33 1.95944 0.00000 0.00000 -0.00001 -0.00001 1.95943 D1 -1.07191 0.00000 0.00000 0.00002 0.00002 -1.07189 D2 1.06543 0.00000 0.00000 0.00002 0.00002 1.06546 D3 -3.09686 0.00000 0.00000 0.00002 0.00002 -3.09684 D4 3.12339 0.00000 0.00000 0.00002 0.00002 3.12341 D5 -1.02245 0.00000 0.00000 0.00002 0.00002 -1.02243 D6 1.09844 0.00000 0.00000 0.00002 0.00002 1.09846 D7 1.02254 0.00000 0.00000 0.00002 0.00002 1.02256 D8 -3.12330 0.00000 0.00000 0.00002 0.00002 -3.12328 D9 -1.00241 0.00000 0.00000 0.00002 0.00002 -1.00239 D10 1.17769 0.00000 0.00000 -0.00002 -0.00002 1.17766 D11 -0.83946 0.00000 0.00000 -0.00003 -0.00003 -0.83949 D12 -2.97147 0.00000 0.00000 -0.00003 -0.00003 -2.97150 D13 -2.97097 0.00000 0.00000 -0.00002 -0.00002 -2.97099 D14 1.29507 0.00000 0.00000 -0.00003 -0.00003 1.29504 D15 -0.83694 0.00000 0.00000 -0.00002 -0.00002 -0.83697 D16 -0.85870 0.00000 0.00000 -0.00003 -0.00003 -0.85873 D17 -2.87585 0.00000 0.00000 -0.00004 -0.00004 -2.87588 D18 1.27533 0.00000 0.00000 -0.00003 -0.00003 1.27530 D19 2.86592 0.00000 0.00000 -0.00007 -0.00007 2.86585 D20 0.82090 0.00000 0.00000 -0.00007 -0.00007 0.82082 D21 -1.31063 0.00000 0.00000 -0.00007 -0.00007 -1.31070 D22 -0.90432 0.00000 0.00000 0.00000 0.00000 -0.90432 D23 -3.10751 0.00000 0.00000 0.00002 0.00002 -3.10749 D24 1.09579 0.00000 0.00000 0.00000 0.00000 1.09579 D25 1.22952 0.00000 0.00000 0.00000 0.00000 1.22952 D26 -0.97367 0.00000 0.00000 0.00002 0.00002 -0.97366 D27 -3.05356 0.00000 0.00000 0.00000 0.00000 -3.05356 D28 -3.03933 0.00000 0.00000 0.00001 0.00001 -3.03932 D29 1.04066 0.00000 0.00000 0.00003 0.00003 1.04069 D30 -1.03923 0.00000 0.00000 0.00001 0.00001 -1.03922 D31 1.14460 0.00000 0.00000 0.00011 0.00011 1.14471 D32 -0.94759 0.00000 0.00000 0.00010 0.00010 -0.94748 D33 -3.05633 0.00000 0.00000 0.00009 0.00009 -3.05624 D34 -1.06283 0.00000 0.00000 0.00013 0.00013 -1.06270 D35 3.12816 0.00000 0.00000 0.00012 0.00012 3.12829 D36 1.01942 0.00000 0.00000 0.00011 0.00011 1.01953 D37 -3.09596 0.00000 0.00000 0.00011 0.00011 -3.09585 D38 1.09503 0.00000 0.00000 0.00011 0.00011 1.09514 D39 -1.01371 0.00000 0.00000 0.00009 0.00009 -1.01362 D40 -2.87287 0.00000 0.00000 -0.00006 -0.00006 -2.87293 D41 -0.80533 0.00000 0.00000 -0.00008 -0.00008 -0.80541 D42 1.28493 0.00000 0.00000 -0.00007 -0.00007 1.28486 D43 -1.82641 0.00000 0.00000 0.00004 0.00004 -1.82638 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-6.438706D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5185 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5271 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0935 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5176 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0864 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4621 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4243 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2994 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.405 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6657 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.857 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5727 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5986 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6812 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9867 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.2327 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.38 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2654 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3292 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.4621 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.1999 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.364 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.7127 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9057 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.2205 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.034 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.6169 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0937 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4586 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1599 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9486 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1208 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.611 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.896 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2103 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5799 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4647 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0251 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.327 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5566 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2679 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.4158 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.0449 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.437 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.957 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.5823 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.9358 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5873 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.9521 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -57.4339 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 67.4765 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -48.0977 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -170.2529 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -170.2239 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 74.202 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -47.9533 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -49.1996 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -164.7738 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 73.071 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 164.2052 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.0339 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -75.0935 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -51.8137 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.0472 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 62.784 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 70.4461 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -55.7874 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -174.9562 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -174.141 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 59.6255 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -59.5433 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 65.5809 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.2928 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -175.1147 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.8958 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.2305 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 58.4086 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -177.3855 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 62.7407 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -58.0812 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.6031 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.1422 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 73.6211 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 7 hours 39 minutes 54.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 00:02:14 2017.