Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224537/Gau-6282.inp" -scrdir="/scratch/7224537/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 6287. 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-r004.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.60256 -1.83906 0.94714 6 2.53621 -0.87791 0.42327 1 2.76432 -0.07767 1.13358 1 3.29066 -0.86256 -0.36976 6 1.14304 -0.69303 -0.17812 1 0.95756 -1.49326 -0.90685 6 0.04084 -0.6883 0.89171 1 0.22481 0.12519 1.60118 1 0.11443 -1.62172 1.46621 6 -1.40741 -0.58556 0.39982 1 -2.07413 -0.61048 1.26911 6 -1.8442 -1.60327 -0.64395 1 -1.6897 -2.61726 -0.25835 1 -1.27614 -1.49255 -1.5724 1 -2.90713 -1.48451 -0.87679 8 1.08099 0.4568 -1.04009 8 1.36944 1.64902 -0.26089 1 0.47619 2.0453 -0.187 8 -1.66568 0.72912 -0.23484 8 -1.44652 1.74219 0.58552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0967 estimate D2E/DX2 ! ! R2 R(2,3) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0947 estimate D2E/DX2 ! ! R4 R(2,5) 1.5286 estimate D2E/DX2 ! ! R5 R(5,6) 1.0981 estimate D2E/DX2 ! ! R6 R(5,7) 1.536 estimate D2E/DX2 ! ! R7 R(5,16) 1.4384 estimate D2E/DX2 ! ! R8 R(7,8) 1.095 estimate D2E/DX2 ! ! R9 R(7,9) 1.0985 estimate D2E/DX2 ! ! R10 R(7,10) 1.5329 estimate D2E/DX2 ! ! R11 R(10,11) 1.0958 estimate D2E/DX2 ! ! R12 R(10,12) 1.5218 estimate D2E/DX2 ! ! R13 R(10,19) 1.4825 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0941 estimate D2E/DX2 ! ! R16 R(12,15) 1.0946 estimate D2E/DX2 ! ! R17 R(16,17) 1.4532 estimate D2E/DX2 ! ! R18 R(17,18) 0.98 estimate D2E/DX2 ! ! R19 R(19,20) 1.3219 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5601 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4601 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4304 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4446 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9153 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.9637 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.0801 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.3547 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8235 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0753 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.2279 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.5791 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.4515 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.2738 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.0415 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.3294 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4726 estimate D2E/DX2 ! ! A18 A(9,7,10) 106.7412 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.5868 estimate D2E/DX2 ! ! A20 A(7,10,12) 116.514 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.1853 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.7476 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.7006 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.4424 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.694 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.4292 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.6132 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6064 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.1897 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.2222 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.0228 estimate D2E/DX2 ! ! A32 A(16,17,18) 101.0261 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6475 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.2802 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 61.0616 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -171.212 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.3232 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.335 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.3914 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.3772 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.2809 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -51.5546 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.3295 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -56.1783 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -176.7844 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -178.8938 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 65.5984 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -55.0077 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -67.9953 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 176.4969 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 55.8908 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -61.8687 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -177.3403 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 65.7375 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 179.0932 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 53.2591 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -66.2316 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -56.5244 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 177.6415 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 58.1508 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 57.6828 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -68.1513 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 172.358 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 57.0218 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -63.2789 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 176.2881 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -67.721 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 171.9783 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 51.5453 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -179.9175 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 59.7818 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -60.6512 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -58.9713 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 58.0999 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 174.5719 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -105.9537 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 2.602560 -1.839057 0.947135 2 6 0 2.536205 -0.877906 0.423266 3 1 0 2.764320 -0.077674 1.133580 4 1 0 3.290660 -0.862563 -0.369762 5 6 0 1.143036 -0.693034 -0.178116 6 1 0 0.957556 -1.493255 -0.906852 7 6 0 0.040835 -0.688299 0.891707 8 1 0 0.224807 0.125188 1.601184 9 1 0 0.114426 -1.621723 1.466211 10 6 0 -1.407409 -0.585561 0.399819 11 1 0 -2.074134 -0.610478 1.269109 12 6 0 -1.844197 -1.603265 -0.643953 13 1 0 -1.689696 -2.617263 -0.258345 14 1 0 -1.276142 -1.492554 -1.572400 15 1 0 -2.907125 -1.484513 -0.876793 16 8 0 1.080985 0.456797 -1.040088 17 8 0 1.369438 1.649020 -0.260885 18 1 0 0.476189 2.045305 -0.187000 19 8 0 -1.665684 0.729117 -0.234843 20 8 0 -1.446518 1.742187 0.585516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096655 0.000000 3 H 1.778594 1.094054 0.000000 4 H 1.777988 1.094683 1.775703 0.000000 5 C 2.170200 1.528646 2.174345 2.162812 0.000000 6 H 2.502576 2.154066 3.071096 2.475805 1.098095 7 C 2.808870 2.546028 2.801560 3.490420 1.536031 8 H 3.152737 2.781411 2.590161 3.776206 2.162993 9 H 2.550977 2.739710 3.084910 3.746409 2.150422 10 C 4.236822 3.954505 4.266108 4.768735 2.617313 11 H 4.846085 4.694911 4.869588 5.615199 3.528662 12 C 4.728721 4.566511 5.169669 5.195246 3.157386 13 H 4.525732 4.620411 5.312742 5.281603 3.425415 14 H 4.638152 4.346776 5.064538 4.764337 2.904425 15 H 5.814554 5.629207 6.179489 6.249515 4.185498 16 O 3.396350 2.457743 2.800734 2.659457 1.438387 17 O 3.891861 2.866141 2.621393 3.164016 2.354427 18 H 4.571213 3.627844 3.389176 4.050968 2.818380 19 O 5.119619 4.546592 4.706212 5.207398 3.148752 20 O 5.417666 4.770041 4.619894 5.489821 3.635825 6 7 8 9 10 6 H 0.000000 7 C 2.173280 0.000000 8 H 3.073520 1.094972 0.000000 9 H 2.521666 1.098522 1.755591 0.000000 10 C 2.850326 1.532945 2.147690 2.127629 0.000000 11 H 3.834742 2.149787 2.436516 2.418938 1.095814 12 C 2.816210 2.597838 3.508414 2.879121 1.521830 13 H 2.948203 2.835182 3.826775 2.687015 2.154223 14 H 2.330743 2.907418 3.865433 3.344177 2.174745 15 H 3.864808 3.528742 4.305869 3.825999 2.164948 16 O 1.958492 2.474871 2.796305 3.396471 3.058095 17 O 3.234318 2.925186 2.664497 3.905851 3.625019 18 H 3.642981 2.970813 2.635838 4.038697 3.288427 19 O 3.503130 2.488049 2.703642 3.404236 1.482525 20 O 4.298234 2.865874 2.537636 3.811569 2.335471 11 12 13 14 15 11 H 0.000000 12 C 2.167557 0.000000 13 H 2.551097 1.095790 0.000000 14 H 3.080426 1.094055 1.778409 0.000000 15 H 2.462256 1.094592 1.774185 1.773144 0.000000 16 O 4.052930 3.599648 4.211608 3.104734 4.438510 17 O 4.393677 4.588197 5.249712 4.311456 5.337355 18 H 3.959493 4.347995 5.141565 4.184070 4.937838 19 O 2.055047 2.374709 3.346549 2.622332 2.617906 20 O 2.529078 3.586334 4.447026 3.892195 3.831881 16 17 18 19 20 16 O 0.000000 17 O 1.453189 0.000000 18 H 1.901814 0.979997 0.000000 19 O 2.875199 3.171571 2.514410 0.000000 20 O 3.268499 2.941884 2.094150 1.321867 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 2.602560 -1.839057 0.947135 2 6 0 2.536205 -0.877906 0.423266 3 1 0 2.764320 -0.077674 1.133580 4 1 0 3.290660 -0.862563 -0.369762 5 6 0 1.143036 -0.693034 -0.178116 6 1 0 0.957556 -1.493255 -0.906852 7 6 0 0.040835 -0.688299 0.891707 8 1 0 0.224807 0.125188 1.601184 9 1 0 0.114426 -1.621723 1.466211 10 6 0 -1.407409 -0.585561 0.399819 11 1 0 -2.074134 -0.610478 1.269109 12 6 0 -1.844197 -1.603265 -0.643953 13 1 0 -1.689696 -2.617263 -0.258345 14 1 0 -1.276142 -1.492554 -1.572400 15 1 0 -2.907125 -1.484513 -0.876793 16 8 0 1.080985 0.456797 -1.040088 17 8 0 1.369438 1.649020 -0.260885 18 1 0 0.476189 2.045305 -0.187000 19 8 0 -1.665684 0.729117 -0.234843 20 8 0 -1.446518 1.742187 0.585516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1036186 1.3138678 0.9870663 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 511.9557135848 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 = 511.9429049695 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864448721 A.U. after 19 cycles NFock= 19 Conv=0.81D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38229 -19.33252 -19.31035 -19.30152 -10.37164 Alpha occ. eigenvalues -- -10.35439 -10.30619 -10.30261 -10.28245 -1.30162 Alpha occ. eigenvalues -- -1.21517 -1.01705 -0.99484 -0.89539 -0.85054 Alpha occ. eigenvalues -- -0.80600 -0.72800 -0.68473 -0.63287 -0.61670 Alpha occ. eigenvalues -- -0.59521 -0.58289 -0.56970 -0.55044 -0.54517 Alpha occ. eigenvalues -- -0.50174 -0.49854 -0.48983 -0.48044 -0.47424 Alpha occ. eigenvalues -- -0.46491 -0.44473 -0.42306 -0.39118 -0.37885 Alpha occ. eigenvalues -- -0.37842 -0.34897 Alpha virt. eigenvalues -- 0.02454 0.03439 0.03495 0.04425 0.05233 Alpha virt. eigenvalues -- 0.05494 0.05790 0.06459 0.06651 0.07854 Alpha virt. eigenvalues -- 0.08155 0.09391 0.10250 0.10582 0.10728 Alpha virt. eigenvalues -- 0.11353 0.11677 0.12106 0.12579 0.12805 Alpha virt. eigenvalues -- 0.13766 0.13921 0.14163 0.14539 0.15119 Alpha virt. eigenvalues -- 0.15479 0.15855 0.16317 0.16631 0.17303 Alpha virt. eigenvalues -- 0.17906 0.18927 0.19108 0.20465 0.20561 Alpha virt. eigenvalues -- 0.21302 0.21544 0.22113 0.22447 0.22750 Alpha virt. eigenvalues -- 0.23122 0.23350 0.24333 0.24764 0.24887 Alpha virt. eigenvalues -- 0.26062 0.26265 0.27038 0.27764 0.28199 Alpha virt. eigenvalues -- 0.28524 0.28555 0.29080 0.29302 0.29976 Alpha virt. eigenvalues -- 0.30842 0.31106 0.31734 0.32331 0.33096 Alpha virt. eigenvalues -- 0.33319 0.33652 0.33925 0.35029 0.35285 Alpha virt. eigenvalues -- 0.35562 0.36304 0.36866 0.37509 0.37965 Alpha virt. eigenvalues -- 0.38331 0.38816 0.39102 0.39597 0.39859 Alpha virt. eigenvalues -- 0.40760 0.40826 0.41507 0.41801 0.42324 Alpha virt. eigenvalues -- 0.42552 0.43256 0.43727 0.44337 0.45163 Alpha virt. eigenvalues -- 0.45484 0.45879 0.46236 0.47043 0.47375 Alpha virt. eigenvalues -- 0.48293 0.48628 0.48884 0.49428 0.50683 Alpha virt. eigenvalues -- 0.50854 0.51179 0.51655 0.51909 0.52750 Alpha virt. eigenvalues -- 0.53055 0.53665 0.54223 0.55126 0.55633 Alpha virt. eigenvalues -- 0.55812 0.56251 0.56840 0.57404 0.57612 Alpha virt. eigenvalues -- 0.58007 0.58942 0.60228 0.61142 0.61408 Alpha virt. eigenvalues -- 0.62082 0.62162 0.62779 0.64385 0.64617 Alpha virt. eigenvalues -- 0.64777 0.65489 0.66848 0.67665 0.68419 Alpha virt. eigenvalues -- 0.70246 0.71204 0.71566 0.72649 0.73277 Alpha virt. eigenvalues -- 0.74051 0.74702 0.75046 0.75991 0.76569 Alpha virt. eigenvalues -- 0.77154 0.77842 0.78464 0.79555 0.80114 Alpha virt. eigenvalues -- 0.80198 0.81503 0.81992 0.82262 0.83069 Alpha virt. eigenvalues -- 0.83508 0.84417 0.84879 0.85428 0.86144 Alpha virt. eigenvalues -- 0.86607 0.87190 0.88267 0.88927 0.89542 Alpha virt. eigenvalues -- 0.89835 0.90388 0.90791 0.91526 0.92198 Alpha virt. eigenvalues -- 0.92592 0.93130 0.94156 0.94648 0.95528 Alpha virt. eigenvalues -- 0.95891 0.96010 0.97072 0.97412 0.98315 Alpha virt. eigenvalues -- 0.99646 0.99791 1.00549 1.01146 1.01466 Alpha virt. eigenvalues -- 1.02376 1.02892 1.03733 1.04329 1.05473 Alpha virt. eigenvalues -- 1.06005 1.06424 1.06990 1.07782 1.08702 Alpha virt. eigenvalues -- 1.09084 1.10502 1.10811 1.11377 1.12035 Alpha virt. eigenvalues -- 1.12395 1.12658 1.14247 1.14933 1.15293 Alpha virt. eigenvalues -- 1.15974 1.16171 1.17270 1.17999 1.18417 Alpha virt. eigenvalues -- 1.18978 1.20072 1.20554 1.20857 1.22302 Alpha virt. eigenvalues -- 1.22883 1.23825 1.24143 1.24871 1.25954 Alpha virt. eigenvalues -- 1.26603 1.27576 1.28414 1.28933 1.29802 Alpha virt. eigenvalues -- 1.31292 1.31705 1.32794 1.33203 1.33394 Alpha virt. eigenvalues -- 1.34761 1.35218 1.36114 1.37527 1.38205 Alpha virt. eigenvalues -- 1.39137 1.39450 1.40882 1.42080 1.42892 Alpha virt. eigenvalues -- 1.43952 1.45208 1.45726 1.45881 1.46450 Alpha virt. eigenvalues -- 1.47790 1.48544 1.49070 1.49979 1.50366 Alpha virt. eigenvalues -- 1.51855 1.52322 1.53384 1.54432 1.54848 Alpha virt. eigenvalues -- 1.55363 1.55671 1.56773 1.57267 1.57653 Alpha virt. eigenvalues -- 1.58478 1.59413 1.60039 1.60954 1.61656 Alpha virt. eigenvalues -- 1.62837 1.63425 1.63525 1.64627 1.64968 Alpha virt. eigenvalues -- 1.66486 1.66848 1.67823 1.68427 1.68950 Alpha virt. eigenvalues -- 1.70706 1.70932 1.71288 1.71888 1.73151 Alpha virt. eigenvalues -- 1.74504 1.75621 1.75850 1.76477 1.77411 Alpha virt. eigenvalues -- 1.77836 1.78112 1.79202 1.80015 1.81005 Alpha virt. eigenvalues -- 1.82058 1.83962 1.84304 1.84770 1.85138 Alpha virt. eigenvalues -- 1.86537 1.86889 1.87788 1.88851 1.89840 Alpha virt. eigenvalues -- 1.90501 1.90796 1.92686 1.93961 1.95103 Alpha virt. eigenvalues -- 1.95602 1.97570 1.97907 1.99504 1.99942 Alpha virt. eigenvalues -- 2.01294 2.02203 2.02944 2.04215 2.05368 Alpha virt. eigenvalues -- 2.06042 2.07329 2.07551 2.08936 2.10941 Alpha virt. eigenvalues -- 2.12097 2.13485 2.13873 2.14425 2.15182 Alpha virt. eigenvalues -- 2.15885 2.17429 2.17689 2.18491 2.19635 Alpha virt. eigenvalues -- 2.20796 2.21639 2.22817 2.24782 2.25078 Alpha virt. eigenvalues -- 2.25785 2.27542 2.27887 2.29662 2.29749 Alpha virt. eigenvalues -- 2.31127 2.34399 2.35354 2.36149 2.36612 Alpha virt. eigenvalues -- 2.37014 2.38108 2.39465 2.40203 2.42414 Alpha virt. eigenvalues -- 2.43601 2.45373 2.47084 2.48371 2.49960 Alpha virt. eigenvalues -- 2.51532 2.53839 2.55210 2.56775 2.57961 Alpha virt. eigenvalues -- 2.60141 2.62308 2.62332 2.64269 2.65630 Alpha virt. eigenvalues -- 2.66587 2.68227 2.69319 2.71245 2.71405 Alpha virt. eigenvalues -- 2.76157 2.77534 2.79596 2.81240 2.84184 Alpha virt. eigenvalues -- 2.84670 2.86317 2.87096 2.89302 2.89874 Alpha virt. eigenvalues -- 2.93316 2.95004 2.96374 2.98448 2.99693 Alpha virt. eigenvalues -- 2.99963 3.02090 3.04627 3.06700 3.11509 Alpha virt. eigenvalues -- 3.13516 3.14204 3.15302 3.17196 3.19652 Alpha virt. eigenvalues -- 3.21104 3.22844 3.23880 3.25720 3.27928 Alpha virt. eigenvalues -- 3.29944 3.30621 3.32682 3.34986 3.35215 Alpha virt. eigenvalues -- 3.37297 3.37715 3.39234 3.41012 3.42513 Alpha virt. eigenvalues -- 3.43408 3.44219 3.47054 3.48753 3.49111 Alpha virt. eigenvalues -- 3.49544 3.52518 3.52743 3.53284 3.54684 Alpha virt. eigenvalues -- 3.55323 3.56749 3.58316 3.59454 3.60487 Alpha virt. eigenvalues -- 3.62353 3.62637 3.63663 3.66847 3.68400 Alpha virt. eigenvalues -- 3.69010 3.69927 3.71338 3.73226 3.74230 Alpha virt. eigenvalues -- 3.74996 3.75453 3.77024 3.79394 3.79716 Alpha virt. eigenvalues -- 3.80335 3.81390 3.83565 3.84607 3.85538 Alpha virt. eigenvalues -- 3.87254 3.88791 3.90611 3.92456 3.93113 Alpha virt. eigenvalues -- 3.93333 3.94345 3.96176 3.99391 3.99997 Alpha virt. eigenvalues -- 4.01020 4.01400 4.03211 4.04854 4.05437 Alpha virt. eigenvalues -- 4.06194 4.07158 4.08508 4.09749 4.10754 Alpha virt. eigenvalues -- 4.11420 4.12567 4.14160 4.14843 4.17323 Alpha virt. eigenvalues -- 4.18296 4.20446 4.21996 4.23785 4.26266 Alpha virt. eigenvalues -- 4.28191 4.28832 4.31249 4.33341 4.35223 Alpha virt. eigenvalues -- 4.37197 4.38432 4.39934 4.40297 4.42189 Alpha virt. eigenvalues -- 4.42799 4.44173 4.46398 4.47219 4.49207 Alpha virt. eigenvalues -- 4.49918 4.52855 4.53758 4.55053 4.57194 Alpha virt. eigenvalues -- 4.58289 4.58538 4.59544 4.60946 4.63201 Alpha virt. eigenvalues -- 4.64468 4.65587 4.66198 4.69926 4.71283 Alpha virt. eigenvalues -- 4.72008 4.74405 4.75689 4.78083 4.80434 Alpha virt. eigenvalues -- 4.80743 4.83366 4.84148 4.84891 4.86707 Alpha virt. eigenvalues -- 4.88056 4.90749 4.92536 4.94628 4.95358 Alpha virt. eigenvalues -- 4.97090 4.98740 5.00435 5.01155 5.02253 Alpha virt. eigenvalues -- 5.03422 5.05060 5.07549 5.09974 5.10655 Alpha virt. eigenvalues -- 5.13114 5.15486 5.16676 5.18469 5.19256 Alpha virt. eigenvalues -- 5.20108 5.21499 5.22066 5.24937 5.25905 Alpha virt. eigenvalues -- 5.26836 5.28634 5.30606 5.33363 5.34060 Alpha virt. eigenvalues -- 5.36101 5.36765 5.39409 5.40768 5.45195 Alpha virt. eigenvalues -- 5.47390 5.50826 5.53521 5.53618 5.56228 Alpha virt. eigenvalues -- 5.57477 5.61908 5.62034 5.64402 5.64720 Alpha virt. eigenvalues -- 5.74129 5.79193 5.82641 5.84040 5.86467 Alpha virt. eigenvalues -- 5.87228 5.89058 5.90620 5.93629 5.95369 Alpha virt. eigenvalues -- 5.96306 6.01931 6.03960 6.06347 6.09477 Alpha virt. eigenvalues -- 6.18204 6.20689 6.23143 6.26908 6.31783 Alpha virt. eigenvalues -- 6.33184 6.36833 6.39547 6.42457 6.45537 Alpha virt. eigenvalues -- 6.48780 6.50849 6.53046 6.54119 6.56028 Alpha virt. eigenvalues -- 6.57362 6.59902 6.61140 6.62975 6.65051 Alpha virt. eigenvalues -- 6.67598 6.71906 6.74305 6.75803 6.77118 Alpha virt. eigenvalues -- 6.79942 6.82783 6.85630 6.88714 6.90496 Alpha virt. eigenvalues -- 6.94956 6.97357 6.99357 7.00452 7.02474 Alpha virt. eigenvalues -- 7.03683 7.10053 7.12085 7.14093 7.17762 Alpha virt. eigenvalues -- 7.20985 7.21642 7.25881 7.28547 7.34681 Alpha virt. eigenvalues -- 7.39189 7.45342 7.49875 7.61111 7.71415 Alpha virt. eigenvalues -- 7.77363 7.82111 7.94583 8.17097 8.32309 Alpha virt. eigenvalues -- 8.35324 13.48673 14.90312 15.14307 15.32619 Alpha virt. eigenvalues -- 17.09459 17.35096 17.45599 18.10409 19.01693 Beta occ. eigenvalues -- -19.37269 -19.31658 -19.31012 -19.30121 -10.37200 Beta occ. eigenvalues -- -10.35441 -10.30597 -10.30262 -10.28242 -1.27286 Beta occ. eigenvalues -- -1.21447 -1.01449 -0.97027 -0.88581 -0.84351 Beta occ. eigenvalues -- -0.80555 -0.72451 -0.68067 -0.61458 -0.60608 Beta occ. eigenvalues -- -0.58986 -0.57186 -0.56348 -0.54728 -0.50890 Beta occ. eigenvalues -- -0.49962 -0.48920 -0.48829 -0.47839 -0.47187 Beta occ. eigenvalues -- -0.46155 -0.43491 -0.41931 -0.38187 -0.36171 Beta occ. eigenvalues -- -0.35423 Beta virt. eigenvalues -- -0.05049 0.02481 0.03465 0.03528 0.04435 Beta virt. eigenvalues -- 0.05288 0.05505 0.05797 0.06502 0.06645 Beta virt. eigenvalues -- 0.07879 0.08161 0.09443 0.10316 0.10634 Beta virt. eigenvalues -- 0.10758 0.11384 0.11699 0.12141 0.12632 Beta virt. eigenvalues -- 0.13056 0.13841 0.13954 0.14446 0.14579 Beta virt. eigenvalues -- 0.15151 0.15503 0.15886 0.16404 0.16692 Beta virt. eigenvalues -- 0.17478 0.18044 0.19032 0.19226 0.20566 Beta virt. eigenvalues -- 0.20657 0.21588 0.21654 0.22184 0.22591 Beta virt. eigenvalues -- 0.23120 0.23365 0.23519 0.24354 0.24813 Beta virt. eigenvalues -- 0.24987 0.26128 0.26575 0.27156 0.27814 Beta virt. eigenvalues -- 0.28226 0.28535 0.28591 0.29271 0.29375 Beta virt. eigenvalues -- 0.29990 0.30881 0.31188 0.31791 0.32357 Beta virt. eigenvalues -- 0.33164 0.33335 0.33675 0.34052 0.35082 Beta virt. eigenvalues -- 0.35338 0.35605 0.36319 0.36892 0.37524 Beta virt. eigenvalues -- 0.37971 0.38391 0.38827 0.39128 0.39706 Beta virt. eigenvalues -- 0.39943 0.40786 0.40863 0.41544 0.41836 Beta virt. eigenvalues -- 0.42344 0.42582 0.43316 0.43731 0.44350 Beta virt. eigenvalues -- 0.45190 0.45509 0.45926 0.46303 0.47086 Beta virt. eigenvalues -- 0.47462 0.48306 0.48671 0.48960 0.49480 Beta virt. eigenvalues -- 0.50697 0.50877 0.51207 0.51681 0.51935 Beta virt. eigenvalues -- 0.52770 0.53140 0.53677 0.54242 0.55153 Beta virt. eigenvalues -- 0.55671 0.55857 0.56298 0.56909 0.57465 Beta virt. eigenvalues -- 0.57663 0.58206 0.59014 0.60241 0.61206 Beta virt. eigenvalues -- 0.61435 0.62119 0.62202 0.62852 0.64407 Beta virt. eigenvalues -- 0.64703 0.64813 0.65566 0.66896 0.67748 Beta virt. eigenvalues -- 0.68436 0.70287 0.71219 0.71616 0.72707 Beta virt. eigenvalues -- 0.73320 0.74108 0.74748 0.75087 0.76068 Beta virt. eigenvalues -- 0.76682 0.77219 0.77868 0.78517 0.79673 Beta virt. eigenvalues -- 0.80155 0.80288 0.81527 0.82047 0.82355 Beta virt. eigenvalues -- 0.83121 0.83554 0.84564 0.84934 0.85485 Beta virt. eigenvalues -- 0.86176 0.86643 0.87225 0.88461 0.89004 Beta virt. eigenvalues -- 0.89586 0.89865 0.90531 0.90852 0.91558 Beta virt. eigenvalues -- 0.92203 0.92716 0.93265 0.94248 0.94659 Beta virt. eigenvalues -- 0.95576 0.96008 0.96098 0.97115 0.97472 Beta virt. eigenvalues -- 0.98494 0.99710 0.99931 1.00635 1.01340 Beta virt. eigenvalues -- 1.01537 1.02461 1.02998 1.03987 1.04453 Beta virt. eigenvalues -- 1.05532 1.06111 1.06514 1.07152 1.07914 Beta virt. eigenvalues -- 1.08737 1.09114 1.10544 1.10881 1.11418 Beta virt. eigenvalues -- 1.12138 1.12463 1.12666 1.14282 1.14962 Beta virt. eigenvalues -- 1.15357 1.16010 1.16182 1.17333 1.18089 Beta virt. eigenvalues -- 1.18500 1.19072 1.20154 1.20629 1.20902 Beta virt. eigenvalues -- 1.22351 1.22908 1.23871 1.24193 1.24912 Beta virt. eigenvalues -- 1.25986 1.26679 1.27779 1.28460 1.29078 Beta virt. eigenvalues -- 1.29879 1.31392 1.31760 1.32827 1.33263 Beta virt. eigenvalues -- 1.33496 1.34795 1.35258 1.36191 1.37581 Beta virt. eigenvalues -- 1.38416 1.39198 1.39531 1.40910 1.42177 Beta virt. eigenvalues -- 1.42942 1.43998 1.45235 1.45800 1.45952 Beta virt. eigenvalues -- 1.46524 1.47901 1.48577 1.49233 1.50065 Beta virt. eigenvalues -- 1.50440 1.51932 1.52376 1.53460 1.54514 Beta virt. eigenvalues -- 1.54956 1.55435 1.55761 1.56847 1.57307 Beta virt. eigenvalues -- 1.57693 1.58501 1.59480 1.60085 1.61001 Beta virt. eigenvalues -- 1.61751 1.62924 1.63502 1.63596 1.64664 Beta virt. eigenvalues -- 1.65010 1.66565 1.66934 1.67954 1.68497 Beta virt. eigenvalues -- 1.69044 1.70737 1.70991 1.71421 1.72030 Beta virt. eigenvalues -- 1.73210 1.74579 1.75716 1.75995 1.76531 Beta virt. eigenvalues -- 1.77452 1.77966 1.78166 1.79288 1.80035 Beta virt. eigenvalues -- 1.81085 1.82132 1.84046 1.84500 1.84866 Beta virt. eigenvalues -- 1.85228 1.86588 1.87078 1.87861 1.88926 Beta virt. eigenvalues -- 1.89930 1.90608 1.90848 1.92807 1.94100 Beta virt. eigenvalues -- 1.95300 1.95802 1.97655 1.98024 1.99568 Beta virt. eigenvalues -- 2.00233 2.01395 2.02390 2.03088 2.04279 Beta virt. eigenvalues -- 2.05461 2.06164 2.07427 2.07784 2.09158 Beta virt. eigenvalues -- 2.11259 2.12230 2.13844 2.14203 2.14839 Beta virt. eigenvalues -- 2.15485 2.16209 2.17644 2.17809 2.18705 Beta virt. eigenvalues -- 2.19966 2.21385 2.21848 2.23184 2.25002 Beta virt. eigenvalues -- 2.25396 2.25990 2.27753 2.28213 2.29840 Beta virt. eigenvalues -- 2.30260 2.31572 2.34707 2.35461 2.36405 Beta virt. eigenvalues -- 2.36868 2.37481 2.38292 2.39608 2.40387 Beta virt. eigenvalues -- 2.42769 2.43746 2.45672 2.47429 2.48877 Beta virt. eigenvalues -- 2.50229 2.51776 2.54276 2.55395 2.56986 Beta virt. eigenvalues -- 2.58354 2.60388 2.62472 2.62650 2.64525 Beta virt. eigenvalues -- 2.65953 2.66906 2.68634 2.69785 2.71564 Beta virt. eigenvalues -- 2.71642 2.76389 2.77927 2.79836 2.81689 Beta virt. eigenvalues -- 2.84370 2.85017 2.86669 2.87399 2.89496 Beta virt. eigenvalues -- 2.90245 2.93480 2.95364 2.96454 2.98544 Beta virt. eigenvalues -- 2.99936 3.00349 3.02322 3.04847 3.06814 Beta virt. eigenvalues -- 3.11892 3.13646 3.14327 3.15516 3.17392 Beta virt. eigenvalues -- 3.19746 3.21241 3.22963 3.24004 3.26330 Beta virt. eigenvalues -- 3.27986 3.30134 3.31131 3.32807 3.35170 Beta virt. eigenvalues -- 3.35351 3.37729 3.37865 3.39613 3.41136 Beta virt. eigenvalues -- 3.42630 3.43459 3.44264 3.47124 3.48821 Beta virt. eigenvalues -- 3.49242 3.49626 3.52562 3.52774 3.53357 Beta virt. eigenvalues -- 3.54748 3.55361 3.56812 3.58359 3.59494 Beta virt. eigenvalues -- 3.60554 3.62420 3.62698 3.63750 3.66913 Beta virt. eigenvalues -- 3.68448 3.69040 3.69996 3.71514 3.73249 Beta virt. eigenvalues -- 3.74268 3.75026 3.75512 3.77067 3.79449 Beta virt. eigenvalues -- 3.79768 3.80395 3.81423 3.83599 3.84635 Beta virt. eigenvalues -- 3.85613 3.87311 3.88959 3.90718 3.92539 Beta virt. eigenvalues -- 3.93170 3.93461 3.94424 3.96204 3.99506 Beta virt. eigenvalues -- 4.00014 4.01076 4.01429 4.03273 4.04964 Beta virt. eigenvalues -- 4.05518 4.06229 4.07192 4.08564 4.09858 Beta virt. eigenvalues -- 4.10820 4.11465 4.12598 4.14227 4.14892 Beta virt. eigenvalues -- 4.17358 4.18367 4.20580 4.22114 4.23904 Beta virt. eigenvalues -- 4.26386 4.28335 4.28888 4.31645 4.33487 Beta virt. eigenvalues -- 4.35336 4.37283 4.38806 4.40071 4.40383 Beta virt. eigenvalues -- 4.42272 4.42901 4.44239 4.46640 4.47298 Beta virt. eigenvalues -- 4.49403 4.49959 4.53195 4.53800 4.55193 Beta virt. eigenvalues -- 4.57598 4.58356 4.59340 4.59615 4.60972 Beta virt. eigenvalues -- 4.63414 4.64728 4.65675 4.66538 4.70051 Beta virt. eigenvalues -- 4.71472 4.72286 4.74476 4.75836 4.79750 Beta virt. eigenvalues -- 4.80574 4.80971 4.84040 4.84507 4.85248 Beta virt. eigenvalues -- 4.86791 4.88164 4.91043 4.92610 4.94957 Beta virt. eigenvalues -- 4.95521 4.97201 4.98896 5.00560 5.01309 Beta virt. eigenvalues -- 5.02296 5.03506 5.05250 5.07679 5.10056 Beta virt. eigenvalues -- 5.10728 5.13147 5.15539 5.16773 5.18572 Beta virt. eigenvalues -- 5.19315 5.20178 5.21566 5.22115 5.25040 Beta virt. eigenvalues -- 5.25947 5.26875 5.28699 5.30639 5.33424 Beta virt. eigenvalues -- 5.34139 5.36168 5.36818 5.39535 5.40826 Beta virt. eigenvalues -- 5.45343 5.47412 5.50849 5.53539 5.53664 Beta virt. eigenvalues -- 5.56278 5.57591 5.61971 5.62251 5.64503 Beta virt. eigenvalues -- 5.64739 5.74512 5.79262 5.83065 5.84113 Beta virt. eigenvalues -- 5.86849 5.87401 5.89126 5.90749 5.93662 Beta virt. eigenvalues -- 5.95541 5.96836 6.02541 6.04508 6.08152 Beta virt. eigenvalues -- 6.09594 6.18525 6.21514 6.23948 6.28442 Beta virt. eigenvalues -- 6.33597 6.35773 6.37503 6.40088 6.43416 Beta virt. eigenvalues -- 6.46091 6.50285 6.51172 6.53325 6.54570 Beta virt. eigenvalues -- 6.56640 6.58012 6.61332 6.63325 6.64016 Beta virt. eigenvalues -- 6.65996 6.68795 6.73028 6.74625 6.77000 Beta virt. eigenvalues -- 6.78036 6.81592 6.85706 6.88430 6.89901 Beta virt. eigenvalues -- 6.92719 6.96056 6.98577 7.00510 7.01589 Beta virt. eigenvalues -- 7.03344 7.05331 7.10243 7.13002 7.16607 Beta virt. eigenvalues -- 7.19736 7.21812 7.22892 7.26718 7.30935 Beta virt. eigenvalues -- 7.35980 7.40107 7.47766 7.50285 7.61278 Beta virt. eigenvalues -- 7.71614 7.78227 7.82415 7.95925 8.17186 Beta virt. eigenvalues -- 8.33308 8.35370 13.51261 14.91484 15.14669 Beta virt. eigenvalues -- 15.32658 17.09454 17.35114 17.45596 18.10408 Beta virt. eigenvalues -- 19.01709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367612 0.402951 -0.011945 0.004139 -0.010759 -0.008164 2 C 0.402951 6.396263 0.420591 0.425817 -0.378121 -0.136323 3 H -0.011945 0.420591 0.388821 -0.007149 -0.042031 0.004784 4 H 0.004139 0.425817 -0.007149 0.360596 -0.011829 -0.015388 5 C -0.010759 -0.378121 -0.042031 -0.011829 5.710147 0.312277 6 H -0.008164 -0.136323 0.004784 -0.015388 0.312277 0.596812 7 C -0.000214 0.101403 -0.020476 0.007078 0.021281 -0.099924 8 H 0.001633 -0.074545 -0.035507 0.000780 0.015832 0.007046 9 H -0.017249 -0.017871 0.009440 0.000394 -0.012465 0.005237 10 C 0.002024 0.002432 0.009537 -0.001582 0.069774 0.036038 11 H 0.001283 0.008711 0.000086 0.000250 -0.032259 -0.001627 12 C 0.000894 -0.006906 -0.003716 0.000192 -0.060278 -0.008610 13 H 0.000559 0.003365 -0.000444 0.000207 -0.006692 -0.002723 14 H 0.000650 0.000381 -0.000886 0.000045 0.000532 -0.040244 15 H -0.000312 -0.002537 -0.000075 -0.000120 0.007962 0.003969 16 O -0.005369 0.035889 0.013532 -0.020981 -0.261495 0.027024 17 O 0.004905 0.013974 0.006849 0.002377 -0.087538 -0.001782 18 H -0.000759 0.001092 -0.001169 0.000742 0.013054 -0.002280 19 O -0.000069 0.006548 0.001507 0.000138 0.037045 -0.004130 20 O 0.000250 -0.000258 -0.000039 -0.000228 0.009711 -0.001575 7 8 9 10 11 12 1 H -0.000214 0.001633 -0.017249 0.002024 0.001283 0.000894 2 C 0.101403 -0.074545 -0.017871 0.002432 0.008711 -0.006906 3 H -0.020476 -0.035507 0.009440 0.009537 0.000086 -0.003716 4 H 0.007078 0.000780 0.000394 -0.001582 0.000250 0.000192 5 C 0.021281 0.015832 -0.012465 0.069774 -0.032259 -0.060278 6 H -0.099924 0.007046 0.005237 0.036038 -0.001627 -0.008610 7 C 5.846908 0.490225 0.206378 -0.131610 -0.102902 0.090836 8 H 0.490225 0.761660 -0.142429 -0.078679 -0.050424 0.023891 9 H 0.206378 -0.142429 0.769867 -0.182303 -0.060029 0.019673 10 C -0.131610 -0.078679 -0.182303 5.898523 0.393068 -0.216441 11 H -0.102902 -0.050424 -0.060029 0.393068 0.706967 -0.130188 12 C 0.090836 0.023891 0.019673 -0.216441 -0.130188 6.048394 13 H 0.013957 0.005156 -0.012702 -0.010728 0.001989 0.377271 14 H -0.031693 0.001306 0.005198 -0.005445 0.000671 0.340350 15 H 0.007253 0.000472 0.007926 -0.052481 -0.044800 0.478191 16 O 0.038831 0.010166 -0.014983 -0.031319 0.010789 0.020459 17 O -0.025328 -0.024987 0.006824 0.018983 0.003371 -0.000692 18 H -0.002811 -0.000156 0.004547 -0.010296 -0.000421 0.000680 19 O -0.017001 -0.016665 0.010362 -0.011309 -0.110980 0.064493 20 O -0.029565 -0.065840 0.016557 -0.033821 0.042401 -0.001553 13 14 15 16 17 18 1 H 0.000559 0.000650 -0.000312 -0.005369 0.004905 -0.000759 2 C 0.003365 0.000381 -0.002537 0.035889 0.013974 0.001092 3 H -0.000444 -0.000886 -0.000075 0.013532 0.006849 -0.001169 4 H 0.000207 0.000045 -0.000120 -0.020981 0.002377 0.000742 5 C -0.006692 0.000532 0.007962 -0.261495 -0.087538 0.013054 6 H -0.002723 -0.040244 0.003969 0.027024 -0.001782 -0.002280 7 C 0.013957 -0.031693 0.007253 0.038831 -0.025328 -0.002811 8 H 0.005156 0.001306 0.000472 0.010166 -0.024987 -0.000156 9 H -0.012702 0.005198 0.007926 -0.014983 0.006824 0.004547 10 C -0.010728 -0.005445 -0.052481 -0.031319 0.018983 -0.010296 11 H 0.001989 0.000671 -0.044800 0.010789 0.003371 -0.000421 12 C 0.377271 0.340350 0.478191 0.020459 -0.000692 0.000680 13 H 0.352875 -0.005014 -0.005539 0.000969 -0.000466 -0.000195 14 H -0.005014 0.419546 -0.020748 0.013725 -0.001207 0.000122 15 H -0.005539 -0.020748 0.428327 -0.000847 0.000139 0.000184 16 O 0.000969 0.013725 -0.000847 8.816843 -0.155907 0.028007 17 O -0.000466 -0.001207 0.000139 -0.155907 8.473486 0.180217 18 H -0.000195 0.000122 0.000184 0.028007 0.180217 0.533524 19 O -0.003981 0.017702 0.020615 -0.021298 0.004403 -0.002301 20 O -0.000430 -0.003920 -0.002310 0.008932 -0.011473 -0.002268 19 20 1 H -0.000069 0.000250 2 C 0.006548 -0.000258 3 H 0.001507 -0.000039 4 H 0.000138 -0.000228 5 C 0.037045 0.009711 6 H -0.004130 -0.001575 7 C -0.017001 -0.029565 8 H -0.016665 -0.065840 9 H 0.010362 0.016557 10 C -0.011309 -0.033821 11 H -0.110980 0.042401 12 C 0.064493 -0.001553 13 H -0.003981 -0.000430 14 H 0.017702 -0.003920 15 H 0.020615 -0.002310 16 O -0.021298 0.008932 17 O 0.004403 -0.011473 18 H -0.002301 -0.002268 19 O 8.484852 -0.271324 20 O -0.271324 8.767871 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000112 -0.000031 0.000008 -0.000169 0.000218 0.000115 2 C -0.000031 0.006715 0.000516 0.002584 -0.004654 -0.000126 3 H 0.000008 0.000516 0.000383 0.000055 -0.000365 -0.000093 4 H -0.000169 0.002584 0.000055 0.001195 -0.002906 -0.000065 5 C 0.000218 -0.004654 -0.000365 -0.002906 0.005001 0.002074 6 H 0.000115 -0.000126 -0.000093 -0.000065 0.002074 -0.002051 7 C 0.000896 -0.000845 -0.000388 -0.000447 -0.000912 0.000957 8 H 0.000047 0.005603 0.000802 0.000478 -0.000775 -0.002236 9 H -0.000306 -0.010240 -0.000850 -0.000831 0.000019 0.005132 10 C -0.000806 0.004430 0.000286 0.000711 0.003479 -0.004398 11 H -0.000046 -0.000167 0.000005 -0.000009 0.000067 -0.000117 12 C 0.000127 -0.000896 -0.000087 -0.000061 -0.001964 0.000448 13 H 0.000030 0.000496 0.000013 0.000025 0.000937 -0.000870 14 H 0.000016 -0.000211 -0.000033 -0.000026 -0.000432 0.000378 15 H -0.000002 0.000031 0.000002 0.000012 0.000042 0.000022 16 O -0.000034 0.000082 -0.000002 0.000409 -0.000811 -0.000293 17 O -0.000008 -0.001343 -0.000211 -0.000663 0.001488 0.000359 18 H -0.000001 0.000630 0.000074 0.000140 -0.000391 -0.000546 19 O -0.000011 0.001660 0.000174 0.000178 -0.001997 -0.000399 20 O 0.000047 -0.002928 -0.000463 -0.000273 0.001432 0.001219 7 8 9 10 11 12 1 H 0.000896 0.000047 -0.000306 -0.000806 -0.000046 0.000127 2 C -0.000845 0.005603 -0.010240 0.004430 -0.000167 -0.000896 3 H -0.000388 0.000802 -0.000850 0.000286 0.000005 -0.000087 4 H -0.000447 0.000478 -0.000831 0.000711 -0.000009 -0.000061 5 C -0.000912 -0.000775 0.000019 0.003479 0.000067 -0.001964 6 H 0.000957 -0.002236 0.005132 -0.004398 -0.000117 0.000448 7 C 0.012876 0.008108 -0.016610 0.007181 0.001123 0.001235 8 H 0.008108 -0.002308 -0.004695 -0.003104 -0.000790 -0.001074 9 H -0.016610 -0.004695 0.015866 0.007089 0.001930 0.001167 10 C 0.007181 -0.003104 0.007089 -0.007228 -0.000241 -0.013831 11 H 0.001123 -0.000790 0.001930 -0.000241 0.001646 0.002392 12 C 0.001235 -0.001074 0.001167 -0.013831 0.002392 0.011693 13 H -0.002088 0.000308 -0.002212 0.006788 -0.000045 -0.005825 14 H 0.001555 -0.000058 -0.000033 -0.002955 0.000604 0.001576 15 H -0.000181 0.000034 -0.000099 0.000708 0.000160 0.001287 16 O -0.000792 -0.001767 0.002024 -0.003041 0.000290 0.001746 17 O 0.000091 -0.000659 0.000675 0.000074 -0.000131 0.000021 18 H 0.001338 0.000969 -0.000632 -0.000213 -0.000311 -0.000044 19 O 0.008923 0.003646 -0.003441 -0.025427 -0.003858 0.004552 20 O -0.010804 -0.000408 0.001889 0.024090 -0.003420 -0.000516 13 14 15 16 17 18 1 H 0.000030 0.000016 -0.000002 -0.000034 -0.000008 -0.000001 2 C 0.000496 -0.000211 0.000031 0.000082 -0.001343 0.000630 3 H 0.000013 -0.000033 0.000002 -0.000002 -0.000211 0.000074 4 H 0.000025 -0.000026 0.000012 0.000409 -0.000663 0.000140 5 C 0.000937 -0.000432 0.000042 -0.000811 0.001488 -0.000391 6 H -0.000870 0.000378 0.000022 -0.000293 0.000359 -0.000546 7 C -0.002088 0.001555 -0.000181 -0.000792 0.000091 0.001338 8 H 0.000308 -0.000058 0.000034 -0.001767 -0.000659 0.000969 9 H -0.002212 -0.000033 -0.000099 0.002024 0.000675 -0.000632 10 C 0.006788 -0.002955 0.000708 -0.003041 0.000074 -0.000213 11 H -0.000045 0.000604 0.000160 0.000290 -0.000131 -0.000311 12 C -0.005825 0.001576 0.001287 0.001746 0.000021 -0.000044 13 H 0.002442 -0.000274 0.000252 -0.000333 -0.000021 0.000062 14 H -0.000274 -0.000300 -0.000908 0.000518 0.000050 -0.000101 15 H 0.000252 -0.000908 -0.000373 -0.000030 0.000012 0.000026 16 O -0.000333 0.000518 -0.000030 0.011965 -0.001891 -0.000852 17 O -0.000021 0.000050 0.000012 -0.001891 0.013315 0.002118 18 H 0.000062 -0.000101 0.000026 -0.000852 0.002118 -0.005334 19 O -0.000171 -0.000198 -0.001880 -0.007413 0.000771 0.004277 20 O -0.000006 -0.000198 0.000979 0.007071 -0.002558 -0.007750 19 20 1 H -0.000011 0.000047 2 C 0.001660 -0.002928 3 H 0.000174 -0.000463 4 H 0.000178 -0.000273 5 C -0.001997 0.001432 6 H -0.000399 0.001219 7 C 0.008923 -0.010804 8 H 0.003646 -0.000408 9 H -0.003441 0.001889 10 C -0.025427 0.024090 11 H -0.003858 -0.003420 12 C 0.004552 -0.000516 13 H -0.000171 -0.000006 14 H -0.000198 -0.000198 15 H -0.001880 0.000979 16 O -0.007413 0.007071 17 O 0.000771 -0.002558 18 H 0.004277 -0.007750 19 O 0.508077 -0.170468 20 O -0.170468 0.831399 Mulliken charges and spin densities: 1 2 1 H 0.267940 -0.000024 2 C -1.202857 0.001305 3 H 0.268289 -0.000175 4 H 0.254522 0.000339 5 C 0.705850 -0.000450 6 H 0.329583 -0.000489 7 C -0.362626 0.011216 8 H 0.171064 0.002122 9 H 0.397629 -0.004157 10 C 0.335635 -0.006409 11 H 0.364041 -0.000918 12 C -1.036940 0.001945 13 H 0.292563 -0.000491 14 H 0.308928 -0.001031 15 H 0.174732 0.000096 16 O -0.512968 0.006846 17 O -0.406148 0.011488 18 H 0.260487 -0.006542 19 O -0.188605 0.316994 20 O -0.421118 0.668335 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.412106 0.001445 5 C 1.035433 -0.000939 7 C 0.206067 0.009181 10 C 0.699677 -0.007326 12 C -0.260717 0.000519 16 O -0.512968 0.006846 17 O -0.145661 0.004946 19 O -0.188605 0.316994 20 O -0.421118 0.668335 Electronic spatial extent (au): = 1283.5192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0025 Y= -3.8867 Z= 1.3290 Tot= 4.2283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3057 YY= -54.2738 ZZ= -55.6868 XY= 0.8739 XZ= 1.2974 YZ= 0.5074 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2170 YY= 0.8150 ZZ= -0.5980 XY= 0.8739 XZ= 1.2974 YZ= 0.5074 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9302 YYY= 11.1881 ZZZ= -1.2293 XYY= -1.0155 XXY= -9.0229 XXZ= 1.1901 XZZ= -3.2225 YZZ= 1.6570 YYZ= -1.1080 XYZ= 2.9737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -882.0670 YYYY= -498.8526 ZZZZ= -211.5113 XXXY= 0.3329 XXXZ= -9.5848 YYYX= 2.3460 YYYZ= -4.0577 ZZZX= -5.2380 ZZZY= 2.3667 XXYY= -251.7101 XXZZ= -185.2063 YYZZ= -119.2282 XXYZ= 4.4789 YYXZ= 2.7429 ZZXY= -0.7242 N-N= 5.119429049695D+02 E-N=-2.190621656144D+03 KE= 4.946831325807D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.15581 -0.05560 -0.05197 2 C(13) 0.00114 1.27621 0.45538 0.42570 3 H(1) -0.00002 -0.10395 -0.03709 -0.03467 4 H(1) 0.00005 0.21781 0.07772 0.07265 5 C(13) -0.00076 -0.85310 -0.30441 -0.28456 6 H(1) 0.00002 0.10837 0.03867 0.03615 7 C(13) 0.00215 2.41809 0.86283 0.80659 8 H(1) -0.00026 -1.15135 -0.41083 -0.38405 9 H(1) -0.00047 -2.10585 -0.75142 -0.70244 10 C(13) -0.01013 -11.38488 -4.06241 -3.79759 11 H(1) 0.00496 22.15965 7.90711 7.39166 12 C(13) -0.00093 -1.05019 -0.37473 -0.35031 13 H(1) -0.00048 -2.13349 -0.76128 -0.71166 14 H(1) -0.00014 -0.62803 -0.22410 -0.20949 15 H(1) -0.00009 -0.39650 -0.14148 -0.13226 16 O(17) 0.00206 -1.25159 -0.44660 -0.41749 17 O(17) -0.00423 2.56450 0.91508 0.85543 18 H(1) -0.00118 -5.28012 -1.88408 -1.76126 19 O(17) 0.04290 -26.00356 -9.27872 -8.67386 20 O(17) 0.03848 -23.32516 -8.32300 -7.78044 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000799 0.000173 -0.000972 2 Atom 0.003116 -0.001097 -0.002018 3 Atom 0.002277 -0.000990 -0.001287 4 Atom 0.001441 -0.000508 -0.000933 5 Atom 0.003298 0.000111 -0.003409 6 Atom 0.000495 0.001403 -0.001898 7 Atom 0.016308 -0.005494 -0.010814 8 Atom 0.001419 0.000259 -0.001677 9 Atom -0.001362 0.003342 -0.001980 10 Atom -0.007469 0.014297 -0.006828 11 Atom -0.009288 0.010857 -0.001568 12 Atom -0.004167 0.008587 -0.004420 13 Atom -0.002223 0.004578 -0.002355 14 Atom -0.004001 0.005023 -0.001022 15 Atom -0.002190 0.005355 -0.003165 16 Atom 0.041413 -0.021805 -0.019608 17 Atom 0.060708 -0.033809 -0.026899 18 Atom 0.025936 -0.013177 -0.012759 19 Atom 1.476257 -0.842119 -0.634139 20 Atom 2.485435 -1.435120 -1.050314 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001513 0.000383 -0.000361 2 Atom -0.001937 0.000908 -0.000162 3 Atom -0.001316 0.000918 -0.000250 4 Atom -0.001168 -0.000324 0.000123 5 Atom -0.004744 -0.000904 0.000389 6 Atom -0.003198 -0.001249 0.001404 7 Atom -0.005786 0.013566 -0.003538 8 Atom -0.008131 0.007502 -0.004977 9 Atom -0.002970 0.001729 -0.003319 10 Atom -0.004424 0.002877 -0.004914 11 Atom 0.004745 -0.001812 -0.010767 12 Atom 0.000534 -0.000450 0.003042 13 Atom 0.000270 -0.000085 0.000736 14 Atom -0.000876 -0.000566 0.005699 15 Atom 0.004703 0.001595 0.003547 16 Atom -0.018549 -0.020015 0.003580 17 Atom 0.002951 -0.028149 0.000446 18 Atom 0.004521 -0.014360 -0.001324 19 Atom 0.095374 -0.781955 -0.077143 20 Atom 0.091270 -1.210837 -0.049383 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.586 -0.209 -0.195 0.3464 0.6138 0.7094 1 H(1) Bbb -0.0010 -0.545 -0.195 -0.182 -0.5454 -0.4835 0.6847 Bcc 0.0021 1.131 0.404 0.377 0.7633 -0.6240 0.1673 Baa -0.0022 -0.300 -0.107 -0.100 -0.2764 -0.3427 0.8979 2 C(13) Bbb -0.0018 -0.238 -0.085 -0.079 0.2678 0.8698 0.4144 Bcc 0.0040 0.538 0.192 0.179 0.9230 -0.3550 0.1486 Baa -0.0015 -0.826 -0.295 -0.275 -0.3593 -0.4910 0.7936 3 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 0.1478 0.8097 0.5679 Bcc 0.0030 1.576 0.562 0.526 0.9214 -0.3214 0.2184 Baa -0.0011 -0.567 -0.202 -0.189 0.4357 0.8568 0.2760 4 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.0165 -0.2989 0.9541 Bcc 0.0020 1.082 0.386 0.361 0.9000 -0.4202 -0.1161 Baa -0.0036 -0.488 -0.174 -0.163 0.3760 0.3890 0.8411 5 C(13) Bbb -0.0032 -0.425 -0.152 -0.142 0.4510 0.7161 -0.5328 Bcc 0.0068 0.912 0.326 0.304 0.8095 -0.5796 -0.0938 Baa -0.0024 -1.299 -0.464 -0.433 0.2842 -0.1116 0.9523 6 H(1) Bbb -0.0023 -1.215 -0.434 -0.405 0.7217 0.6788 -0.1358 Bcc 0.0047 2.515 0.897 0.839 -0.6312 0.7258 0.2734 Baa -0.0165 -2.220 -0.792 -0.741 -0.3635 0.1060 0.9255 7 C(13) Bbb -0.0069 -0.930 -0.332 -0.310 0.2488 0.9685 -0.0132 Bcc 0.0235 3.151 1.124 1.051 0.8978 -0.2255 0.3784 Baa -0.0083 -4.449 -1.587 -1.484 0.7423 0.3843 -0.5489 8 H(1) Bbb -0.0057 -3.043 -1.086 -1.015 0.1214 0.7284 0.6743 Bcc 0.0140 7.492 2.673 2.499 0.6590 -0.5672 0.4941 Baa -0.0037 -1.949 -0.696 -0.650 -0.2813 0.3112 0.9078 9 H(1) Bbb -0.0028 -1.487 -0.531 -0.496 0.8712 0.4794 0.1056 Bcc 0.0064 3.436 1.226 1.146 -0.4023 0.8206 -0.4060 Baa -0.0100 -1.348 -0.481 -0.450 0.7461 0.0012 -0.6658 10 C(13) Bbb -0.0064 -0.855 -0.305 -0.285 0.6339 0.3047 0.7109 Bcc 0.0164 2.202 0.786 0.735 -0.2037 0.9524 -0.2266 Baa -0.0104 -5.573 -1.989 -1.859 0.9429 -0.2915 -0.1611 11 H(1) Bbb -0.0076 -4.030 -1.438 -1.344 0.2796 0.4300 0.8584 Bcc 0.0180 9.603 3.427 3.203 0.1809 0.8545 -0.4870 Baa -0.0054 -0.719 -0.257 -0.240 0.4261 -0.2084 0.8804 12 C(13) Bbb -0.0039 -0.526 -0.188 -0.175 0.9041 0.0641 -0.4224 Bcc 0.0093 1.245 0.444 0.415 0.0316 0.9759 0.2157 Baa -0.0025 -1.325 -0.473 -0.442 0.4106 -0.1100 0.9051 13 H(1) Bbb -0.0022 -1.164 -0.415 -0.388 0.9110 0.0084 -0.4123 Bcc 0.0047 2.489 0.888 0.830 0.0377 0.9939 0.1037 Baa -0.0045 -2.376 -0.848 -0.793 0.0903 -0.5071 0.8571 14 H(1) Bbb -0.0041 -2.179 -0.778 -0.727 0.9925 0.1174 -0.0351 Bcc 0.0085 4.555 1.625 1.520 -0.0828 0.8538 0.5139 Baa -0.0045 -2.415 -0.862 -0.806 0.5924 -0.5068 0.6263 15 H(1) Bbb -0.0043 -2.316 -0.827 -0.773 -0.6937 0.0744 0.7164 Bcc 0.0089 4.732 1.688 1.578 0.4096 0.8589 0.3075 Baa -0.0280 2.024 0.722 0.675 0.3580 0.7710 0.5267 16 O(17) Bbb -0.0242 1.751 0.625 0.584 0.0797 -0.5873 0.8055 Bcc 0.0522 -3.775 -1.347 -1.259 0.9303 -0.2464 -0.2717 Baa -0.0359 2.600 0.928 0.867 0.2531 -0.5223 0.8143 17 O(17) Bbb -0.0331 2.396 0.855 0.799 0.1255 0.8524 0.5077 Bcc 0.0690 -4.996 -1.783 -1.666 0.9593 0.0263 -0.2813 Baa -0.0175 -9.344 -3.334 -3.117 0.3175 -0.0418 0.9474 18 H(1) Bbb -0.0137 -7.294 -2.603 -2.433 -0.0869 0.9935 0.0730 Bcc 0.0312 16.638 5.937 5.550 0.9443 0.1055 -0.3118 Baa -0.9186 66.468 23.717 22.171 0.2467 0.5184 0.8188 19 O(17) Bbb -0.8209 59.402 21.196 19.814 -0.1991 0.8540 -0.4807 Bcc 1.7395 -125.870 -44.914 -41.986 0.9484 0.0444 -0.3139 Baa -1.4525 105.099 37.502 35.057 0.1579 0.8035 0.5740 20 O(17) Bbb -1.4103 102.047 36.413 34.039 0.2513 -0.5949 0.7635 Bcc 2.8628 -207.147 -73.915 -69.097 0.9550 0.0237 -0.2958 --------------------------------------------------------------------------------- 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 -0.000792552 0.003511302 -0.001932353 2 6 -0.001081397 -0.000076453 -0.000336047 3 1 -0.001424755 -0.002447241 -0.002339056 4 1 -0.003083644 0.000052852 0.002667174 5 6 -0.000669105 0.004745860 -0.002787747 6 1 0.000333133 0.001993163 0.002711881 7 6 -0.000410132 -0.000390585 -0.001046076 8 1 -0.000435535 -0.002033756 -0.002643388 9 1 -0.000143566 0.003121879 -0.002377148 10 6 0.000531709 0.004994852 -0.002222339 11 1 0.002249291 -0.000376656 -0.002659935 12 6 0.000426377 0.000227807 0.000922460 13 1 -0.000123848 0.003991010 -0.001019205 14 1 -0.001319662 0.000120621 0.003309030 15 1 0.003925478 -0.000090608 0.001149936 16 8 0.003658205 0.005982862 0.013687504 17 8 -0.013130887 -0.009149573 -0.007459720 18 1 0.010342433 -0.005524460 -0.000547139 19 8 0.004786930 0.009309867 0.015490420 20 8 -0.003638474 -0.017962743 -0.012568253 ------------------------------------------------------------------- Cartesian Forces: Max 0.017962743 RMS 0.005381873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022169854 RMS 0.003952679 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 --- 0.00289 0.00330 0.00387 0.00477 0.00591 Eigenvalues --- 0.00600 0.01184 0.03096 0.03722 0.03761 Eigenvalues --- 0.04588 0.04694 0.04713 0.05588 0.05591 Eigenvalues --- 0.05689 0.05758 0.07642 0.08030 0.09034 Eigenvalues --- 0.12706 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17331 0.17450 Eigenvalues --- 0.19594 0.20449 0.21998 0.25000 0.25000 Eigenvalues --- 0.28873 0.29153 0.29549 0.30191 0.33846 Eigenvalues --- 0.33894 0.34055 0.34149 0.34152 0.34244 Eigenvalues --- 0.34277 0.34282 0.34287 0.34348 0.34348 Eigenvalues --- 0.37830 0.39807 0.51385 0.61469 RFO step: Lambda=-3.97945692D-03 EMin= 2.89328608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05075971 RMS(Int)= 0.00176290 Iteration 2 RMS(Cart)= 0.00165246 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00001341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 -0.00405 0.00000 -0.01175 -0.01175 2.06063 R2 2.06746 -0.00361 0.00000 -0.01038 -0.01038 2.05708 R3 2.06865 -0.00406 0.00000 -0.01170 -0.01170 2.05695 R4 2.88872 -0.00671 0.00000 -0.02239 -0.02239 2.86633 R5 2.07510 -0.00331 0.00000 -0.00965 -0.00965 2.06545 R6 2.90268 -0.00675 0.00000 -0.02305 -0.02305 2.87962 R7 2.71816 -0.01039 0.00000 -0.02584 -0.02584 2.69232 R8 2.06920 -0.00330 0.00000 -0.00952 -0.00952 2.05968 R9 2.07591 -0.00391 0.00000 -0.01141 -0.01141 2.06450 R10 2.89685 -0.00721 0.00000 -0.02442 -0.02442 2.87243 R11 2.07079 -0.00347 0.00000 -0.01005 -0.01005 2.06074 R12 2.87584 -0.00667 0.00000 -0.02180 -0.02180 2.85404 R13 2.80157 -0.00912 0.00000 -0.02631 -0.02631 2.77526 R14 2.07074 -0.00407 0.00000 -0.01178 -0.01178 2.05896 R15 2.06747 -0.00348 0.00000 -0.01002 -0.01002 2.05745 R16 2.06848 -0.00407 0.00000 -0.01172 -0.01172 2.05676 R17 2.74613 -0.01689 0.00000 -0.04417 -0.04417 2.70196 R18 1.85193 -0.01170 0.00000 -0.02260 -0.02260 1.82933 R19 2.49797 -0.02217 0.00000 -0.03584 -0.03584 2.46213 A1 1.89473 0.00055 0.00000 0.00206 0.00205 1.89678 A2 1.89299 0.00053 0.00000 0.00426 0.00426 1.89724 A3 1.92737 -0.00053 0.00000 -0.00342 -0.00342 1.92395 A4 1.89271 0.00059 0.00000 0.00389 0.00389 1.89660 A5 1.93584 -0.00082 0.00000 -0.00550 -0.00551 1.93032 A6 1.91923 -0.00026 0.00000 -0.00091 -0.00091 1.91832 A7 1.90381 0.00051 0.00000 0.00411 0.00410 1.90791 A8 1.96096 -0.00117 0.00000 -0.00909 -0.00910 1.95186 A9 1.95169 0.00012 0.00000 -0.00173 -0.00176 1.94993 A10 1.92118 0.00006 0.00000 -0.00018 -0.00017 1.92100 A11 1.74931 0.00021 0.00000 0.00940 0.00939 1.75870 A12 1.96488 0.00045 0.00000 -0.00019 -0.00023 1.96465 A13 1.91029 0.00052 0.00000 0.00511 0.00513 1.91542 A14 1.88973 -0.00017 0.00000 -0.00673 -0.00677 1.88296 A15 2.04276 -0.00124 0.00000 -0.00691 -0.00694 2.03582 A16 1.85580 0.00009 0.00000 0.00571 0.00572 1.86152 A17 1.89320 0.00046 0.00000 0.00526 0.00527 1.89847 A18 1.86299 0.00044 0.00000 -0.00149 -0.00156 1.86143 A19 1.89520 0.00053 0.00000 0.00272 0.00271 1.89791 A20 2.03355 -0.00214 0.00000 -0.01255 -0.01255 2.02101 A21 1.94055 0.00087 0.00000 0.00380 0.00378 1.94433 A22 1.93291 0.00074 0.00000 0.00372 0.00371 1.93662 A23 1.82737 -0.00035 0.00000 0.00270 0.00269 1.83006 A24 1.82286 0.00052 0.00000 0.00115 0.00115 1.82401 A25 1.91452 -0.00062 0.00000 -0.00397 -0.00398 1.91055 A26 1.94481 -0.00090 0.00000 -0.00607 -0.00609 1.93872 A27 1.93056 -0.00028 0.00000 -0.00087 -0.00087 1.92969 A28 1.89554 0.00059 0.00000 0.00206 0.00204 1.89757 A29 1.88827 0.00060 0.00000 0.00488 0.00488 1.89315 A30 1.88883 0.00067 0.00000 0.00444 0.00444 1.89327 A31 1.90281 -0.00377 0.00000 -0.01486 -0.01486 1.88795 A32 1.76324 -0.00101 0.00000 -0.00615 -0.00615 1.75708 A33 1.96607 -0.00373 0.00000 -0.01468 -0.01468 1.95139 D1 -1.06954 0.00021 0.00000 0.00512 0.00513 -1.06442 D2 1.06573 -0.00014 0.00000 0.00171 0.00170 1.06743 D3 -2.98821 -0.00039 0.00000 -0.00748 -0.00746 -2.99568 D4 3.11233 0.00041 0.00000 0.00839 0.00840 3.12072 D5 -1.03559 0.00006 0.00000 0.00498 0.00497 -1.03062 D6 1.19365 -0.00019 0.00000 -0.00420 -0.00419 1.18946 D7 1.01887 0.00037 0.00000 0.00766 0.00766 1.02654 D8 -3.12904 0.00002 0.00000 0.00425 0.00424 -3.12481 D9 -0.89980 -0.00023 0.00000 -0.00493 -0.00493 -0.90472 D10 1.03549 0.00000 0.00000 0.00416 0.00416 1.03965 D11 -0.98050 -0.00030 0.00000 -0.00165 -0.00163 -0.98213 D12 -3.08547 0.00011 0.00000 0.01035 0.01034 -3.07513 D13 -3.12229 -0.00011 0.00000 0.00307 0.00308 -3.11921 D14 1.14491 -0.00040 0.00000 -0.00274 -0.00271 1.14220 D15 -0.96006 0.00001 0.00000 0.00927 0.00925 -0.95081 D16 -1.18674 0.00044 0.00000 0.01428 0.01427 -1.17247 D17 3.08045 0.00014 0.00000 0.00847 0.00848 3.08894 D18 0.97548 0.00055 0.00000 0.02047 0.02045 0.99593 D19 -1.07981 0.00080 0.00000 0.01902 0.01903 -1.06079 D20 -3.09517 0.00005 0.00000 0.01001 0.01001 -3.08516 D21 1.14734 -0.00032 0.00000 0.00505 0.00503 1.15237 D22 3.12577 -0.00080 0.00000 -0.05575 -0.05574 3.07002 D23 0.92955 -0.00062 0.00000 -0.05342 -0.05341 0.87613 D24 -1.15596 -0.00044 0.00000 -0.04883 -0.04882 -1.20478 D25 -0.98654 -0.00065 0.00000 -0.04960 -0.04961 -1.03614 D26 3.10043 -0.00046 0.00000 -0.04727 -0.04728 3.05315 D27 1.01492 -0.00029 0.00000 -0.04268 -0.04268 0.97224 D28 1.00676 -0.00010 0.00000 -0.04121 -0.04122 0.96554 D29 -1.18946 0.00009 0.00000 -0.03888 -0.03889 -1.22835 D30 3.00821 0.00026 0.00000 -0.03430 -0.03429 2.97392 D31 0.99522 -0.00033 0.00000 -0.00494 -0.00494 0.99028 D32 -1.10443 -0.00009 0.00000 -0.00098 -0.00099 -1.10541 D33 3.07681 -0.00015 0.00000 -0.00195 -0.00196 3.07485 D34 -1.18195 0.00001 0.00000 -0.00180 -0.00179 -1.18375 D35 3.00159 0.00025 0.00000 0.00216 0.00216 3.00375 D36 0.89964 0.00020 0.00000 0.00119 0.00119 0.90082 D37 -3.14015 -0.00017 0.00000 -0.00712 -0.00711 3.13592 D38 1.04339 0.00007 0.00000 -0.00316 -0.00316 1.04023 D39 -1.05856 0.00002 0.00000 -0.00413 -0.00413 -1.06269 D40 -1.02924 -0.00115 0.00000 -0.03441 -0.03442 -1.06366 D41 1.01403 -0.00029 0.00000 -0.02779 -0.02779 0.98625 D42 3.04685 0.00061 0.00000 -0.02203 -0.02202 3.02483 D43 -1.84924 0.00135 0.00000 0.13598 0.13598 -1.71326 Item Value Threshold Converged? Maximum Force 0.022170 0.000450 NO RMS Force 0.003953 0.000300 NO Maximum Displacement 0.212018 0.001800 NO RMS Displacement 0.050796 0.001200 NO Predicted change in Energy=-2.092257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.560192 -1.820093 0.958169 2 6 0 2.504204 -0.877210 0.413291 3 1 0 2.732034 -0.063769 1.099859 4 1 0 3.252506 -0.885874 -0.377141 5 6 0 1.122161 -0.698720 -0.185686 6 1 0 0.923843 -1.513718 -0.886452 7 6 0 0.040688 -0.656777 0.887030 8 1 0 0.230938 0.171455 1.569525 9 1 0 0.117781 -1.572905 1.477194 10 6 0 -1.397362 -0.570700 0.402181 11 1 0 -2.061821 -0.622130 1.265336 12 6 0 -1.798003 -1.578572 -0.648851 13 1 0 -1.615212 -2.585439 -0.274764 14 1 0 -1.226919 -1.437073 -1.564945 15 1 0 -2.856495 -1.485103 -0.884327 16 8 0 1.067821 0.424063 -1.061020 17 8 0 1.386302 1.594926 -0.304702 18 1 0 0.499162 1.933110 -0.115728 19 8 0 -1.678593 0.733193 -0.212287 20 8 0 -1.513115 1.711806 0.631807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090438 0.000000 3 H 1.770390 1.088562 0.000000 4 H 1.770626 1.088491 1.768694 0.000000 5 C 2.152629 1.516798 2.155801 2.147103 0.000000 6 H 2.484780 2.142899 3.052432 2.465007 1.092990 7 C 2.776016 2.518320 2.764109 3.459247 1.523832 8 H 3.124971 2.757592 2.555660 3.746642 2.152265 9 H 2.509155 2.703868 3.042071 3.706356 2.130293 10 C 4.187164 3.913604 4.218489 4.725246 2.590362 11 H 4.784608 4.651842 4.829099 5.568605 3.499867 12 C 4.651313 4.486540 5.086635 5.105027 3.084805 13 H 4.420394 4.512323 5.210274 5.156907 3.325787 14 H 4.566730 4.260064 4.965930 4.666900 2.822357 15 H 5.731274 5.548914 6.098265 6.159238 4.115362 16 O 3.367571 2.435180 2.770737 2.637513 1.424712 17 O 3.825600 2.806541 2.556375 3.105211 2.311871 18 H 4.414480 3.492556 3.232784 3.949166 2.705467 19 O 5.084932 4.525543 4.670172 5.192716 3.145681 20 O 5.401171 4.784308 4.625260 5.520603 3.663824 6 7 8 9 10 6 H 0.000000 7 C 2.158600 0.000000 8 H 3.058063 1.089936 0.000000 9 H 2.498012 1.092487 1.750463 0.000000 10 C 2.817420 1.520025 2.136550 2.110859 0.000000 11 H 3.786728 2.136553 2.445210 2.387367 1.090498 12 C 2.732967 2.566987 3.478561 2.861875 1.510294 13 H 2.823039 2.794907 3.796068 2.664178 2.136559 14 H 2.256547 2.868427 3.812822 3.328855 2.156209 15 H 3.780447 3.495354 4.277594 3.798790 2.149489 16 O 1.950948 2.453185 2.771994 3.366450 3.034409 17 O 3.196243 2.881158 2.621805 3.849604 3.597000 18 H 3.557386 2.814824 2.452641 3.869753 3.183410 19 O 3.503682 2.469097 2.671462 3.376299 1.468605 20 O 4.318319 2.844227 2.508728 3.763486 2.296946 11 12 13 14 15 11 H 0.000000 12 C 2.156036 0.000000 13 H 2.534945 1.089557 0.000000 14 H 3.061320 1.088754 1.770333 0.000000 15 H 2.448934 1.088389 1.767226 1.766653 0.000000 16 O 4.037463 3.520422 4.107793 2.997265 4.367652 17 O 4.389750 4.508805 5.146400 4.196446 5.274834 18 H 3.872366 4.230023 4.991307 4.054346 4.851325 19 O 2.041356 2.355654 3.319825 2.596873 2.599987 20 O 2.479858 3.542292 4.393018 3.850074 3.784648 16 17 18 19 20 16 O 0.000000 17 O 1.429814 0.000000 18 H 1.869271 0.968038 0.000000 19 O 2.891141 3.185075 2.488320 0.000000 20 O 3.344424 3.049152 2.158017 1.302904 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 2.601833 -1.728925 1.020960 2 6 0 2.527922 -0.794757 0.463354 3 1 0 2.722348 0.033146 1.142870 4 1 0 3.288249 -0.792088 -0.315561 5 6 0 1.150813 -0.662581 -0.158560 6 1 0 0.986146 -1.491386 -0.851808 7 6 0 0.052210 -0.637887 0.897151 8 1 0 0.208726 0.203693 1.571841 9 1 0 0.145772 -1.544162 1.500010 10 6 0 -1.380051 -0.598253 0.389675 11 1 0 -2.056019 -0.657737 1.243323 12 6 0 -1.736161 -1.629835 -0.654361 13 1 0 -1.531096 -2.626489 -0.264792 14 1 0 -1.155223 -1.483603 -1.563488 15 1 0 -2.793102 -1.569073 -0.906898 16 8 0 1.078609 0.447386 -1.048821 17 8 0 1.352583 1.635950 -0.302750 18 1 0 0.453540 1.951348 -0.131455 19 8 0 -1.688104 0.689565 -0.245485 20 8 0 -1.563035 1.682745 0.588487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1592099 1.3148694 1.0048730 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 516.3215729990 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 = 516.3085946603 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.006594 0.005138 -0.014100 Ang= 1.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.866143844 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0058 = 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 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 0.000194514 0.000080474 -0.000059058 2 6 0.000696302 -0.000919044 0.000267440 3 1 0.000112651 -0.000293429 -0.000055461 4 1 0.000275457 -0.000016270 0.000201036 5 6 0.000488001 -0.000114107 -0.002718432 6 1 0.000181149 -0.000613638 0.000855927 7 6 -0.000507514 -0.001339419 0.000117277 8 1 0.000153127 -0.000300335 0.000349717 9 1 0.000100320 0.000497087 0.000458732 10 6 -0.001352786 0.001490249 -0.002450620 11 1 -0.000132835 -0.000215630 -0.000009751 12 6 -0.000438462 -0.001278796 0.000089156 13 1 -0.000010644 -0.000169140 -0.000351100 14 1 -0.000338660 0.000019040 0.000010973 15 1 0.000056609 -0.000227553 -0.000100635 16 8 0.002482243 0.002226030 0.004268468 17 8 -0.005196912 -0.002090338 -0.003344541 18 1 0.002022870 0.002785640 0.000121109 19 8 0.001437773 0.002061567 0.005845299 20 8 -0.000223204 -0.001582390 -0.003495534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845299 RMS 0.001655955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008867222 RMS 0.001347901 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= -1.70D-03 DEPred=-2.09D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8161D-01 Trust test= 8.10D-01 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00337 0.00387 0.00477 0.00599 Eigenvalues --- 0.00732 0.01201 0.03158 0.03790 0.03880 Eigenvalues --- 0.04585 0.04717 0.04777 0.05634 0.05641 Eigenvalues --- 0.05708 0.05789 0.07564 0.07939 0.08954 Eigenvalues --- 0.12652 0.15633 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16187 0.17205 0.17297 Eigenvalues --- 0.19625 0.20348 0.22038 0.23522 0.25105 Eigenvalues --- 0.28972 0.29344 0.29905 0.31261 0.33861 Eigenvalues --- 0.33913 0.34071 0.34134 0.34152 0.34222 Eigenvalues --- 0.34259 0.34284 0.34338 0.34348 0.35099 Eigenvalues --- 0.36663 0.41229 0.50404 0.57851 RFO step: Lambda=-1.39534860D-03 EMin= 2.89854830D-03 Quartic linear search produced a step of -0.13649. Iteration 1 RMS(Cart)= 0.07064696 RMS(Int)= 0.00702594 Iteration 2 RMS(Cart)= 0.01035242 RMS(Int)= 0.00029447 Iteration 3 RMS(Cart)= 0.00032386 RMS(Int)= 0.00000923 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06063 -0.00009 0.00160 -0.00654 -0.00494 2.05569 R2 2.05708 -0.00023 0.00142 -0.00616 -0.00474 2.05235 R3 2.05695 0.00004 0.00160 -0.00618 -0.00458 2.05237 R4 2.86633 0.00144 0.00306 -0.00780 -0.00475 2.86158 R5 2.06545 -0.00012 0.00132 -0.00550 -0.00419 2.06126 R6 2.87962 0.00118 0.00315 -0.00883 -0.00568 2.87394 R7 2.69232 0.00169 0.00353 -0.01021 -0.00668 2.68564 R8 2.05968 0.00002 0.00130 -0.00507 -0.00377 2.05591 R9 2.06450 -0.00016 0.00156 -0.00654 -0.00499 2.05951 R10 2.87243 0.00110 0.00333 -0.00985 -0.00651 2.86592 R11 2.06074 0.00008 0.00137 -0.00519 -0.00381 2.05693 R12 2.85404 0.00155 0.00298 -0.00727 -0.00429 2.84975 R13 2.77526 -0.00079 0.00359 -0.01614 -0.01255 2.76271 R14 2.05896 0.00003 0.00161 -0.00624 -0.00463 2.05433 R15 2.05745 -0.00018 0.00137 -0.00585 -0.00448 2.05297 R16 2.05676 -0.00005 0.00160 -0.00643 -0.00483 2.05192 R17 2.70196 -0.00184 0.00603 -0.02795 -0.02192 2.68003 R18 1.82933 -0.00086 0.00308 -0.01358 -0.01050 1.81883 R19 2.46213 -0.00348 0.00489 -0.02417 -0.01928 2.44286 A1 1.89678 -0.00020 -0.00028 -0.00024 -0.00052 1.89626 A2 1.89724 -0.00028 -0.00058 0.00075 0.00017 1.89741 A3 1.92395 0.00014 0.00047 -0.00124 -0.00077 1.92318 A4 1.89660 -0.00027 -0.00053 0.00088 0.00035 1.89695 A5 1.93032 0.00019 0.00075 -0.00195 -0.00120 1.92912 A6 1.91832 0.00041 0.00012 0.00185 0.00197 1.92029 A7 1.90791 -0.00047 -0.00056 -0.00568 -0.00628 1.90163 A8 1.95186 -0.00016 0.00124 -0.00433 -0.00312 1.94873 A9 1.94993 0.00079 0.00024 0.00688 0.00713 1.95706 A10 1.92100 -0.00003 0.00002 -0.00524 -0.00526 1.91575 A11 1.75870 -0.00002 -0.00128 0.00559 0.00433 1.76303 A12 1.96465 -0.00013 0.00003 0.00317 0.00321 1.96786 A13 1.91542 -0.00038 -0.00070 -0.00217 -0.00287 1.91255 A14 1.88296 -0.00013 0.00092 0.00067 0.00157 1.88453 A15 2.03582 0.00105 0.00095 0.00170 0.00264 2.03846 A16 1.86152 -0.00016 -0.00078 -0.00265 -0.00342 1.85809 A17 1.89847 -0.00054 -0.00072 -0.00294 -0.00365 1.89482 A18 1.86143 0.00008 0.00021 0.00525 0.00546 1.86689 A19 1.89791 -0.00013 -0.00037 -0.00273 -0.00311 1.89480 A20 2.02101 0.00095 0.00171 -0.00129 0.00042 2.02143 A21 1.94433 -0.00155 -0.00052 -0.00435 -0.00487 1.93945 A22 1.93662 -0.00063 -0.00051 -0.00116 -0.00168 1.93495 A23 1.83006 0.00022 -0.00037 0.00141 0.00103 1.83109 A24 1.82401 0.00108 -0.00016 0.00868 0.00852 1.83254 A25 1.91055 0.00049 0.00054 0.00090 0.00145 1.91199 A26 1.93872 0.00005 0.00083 -0.00323 -0.00240 1.93632 A27 1.92969 0.00022 0.00012 0.00051 0.00063 1.93032 A28 1.89757 -0.00023 -0.00028 0.00018 -0.00009 1.89748 A29 1.89315 -0.00030 -0.00067 0.00144 0.00077 1.89392 A30 1.89327 -0.00024 -0.00061 0.00029 -0.00032 1.89296 A31 1.88795 0.00887 0.00203 0.02274 0.02477 1.91272 A32 1.75708 0.00550 0.00084 0.02639 0.02723 1.78431 A33 1.95139 0.00369 0.00200 0.00491 0.00691 1.95831 D1 -1.06442 0.00022 -0.00070 0.01255 0.01183 -1.05258 D2 1.06743 -0.00024 -0.00023 -0.00091 -0.00113 1.06629 D3 -2.99568 0.00009 0.00102 0.00542 0.00644 -2.98924 D4 3.12072 0.00026 -0.00115 0.01491 0.01375 3.13447 D5 -1.03062 -0.00020 -0.00068 0.00145 0.00078 -1.02984 D6 1.18946 0.00013 0.00057 0.00777 0.00835 1.19781 D7 1.02654 0.00022 -0.00105 0.01387 0.01281 1.03935 D8 -3.12481 -0.00025 -0.00058 0.00041 -0.00016 -3.12497 D9 -0.90472 0.00009 0.00067 0.00674 0.00741 -0.89731 D10 1.03965 0.00019 -0.00057 -0.04052 -0.04110 0.99856 D11 -0.98213 0.00065 0.00022 -0.03659 -0.03638 -1.01850 D12 -3.07513 -0.00005 -0.00141 -0.04505 -0.04647 -3.12160 D13 -3.11921 -0.00054 -0.00042 -0.05434 -0.05475 3.10923 D14 1.14220 -0.00008 0.00037 -0.05041 -0.05003 1.09217 D15 -0.95081 -0.00078 -0.00126 -0.05886 -0.06012 -1.01093 D16 -1.17247 -0.00064 -0.00195 -0.04886 -0.05081 -1.22328 D17 3.08894 -0.00018 -0.00116 -0.04493 -0.04609 3.04285 D18 0.99593 -0.00089 -0.00279 -0.05339 -0.05618 0.93975 D19 -1.06079 -0.00081 -0.00260 -0.03612 -0.03872 -1.09950 D20 -3.08516 -0.00058 -0.00137 -0.03536 -0.03674 -3.12190 D21 1.15237 -0.00049 -0.00069 -0.03378 -0.03445 1.11792 D22 3.07002 0.00041 0.00761 -0.02096 -0.01335 3.05667 D23 0.87613 0.00065 0.00729 -0.01611 -0.00881 0.86732 D24 -1.20478 -0.00026 0.00666 -0.02330 -0.01663 -1.22141 D25 -1.03614 0.00024 0.00677 -0.02508 -0.01831 -1.05446 D26 3.05315 0.00048 0.00645 -0.02023 -0.01378 3.03937 D27 0.97224 -0.00043 0.00583 -0.02742 -0.02159 0.95065 D28 0.96554 -0.00016 0.00563 -0.02690 -0.02129 0.94425 D29 -1.22835 0.00007 0.00531 -0.02205 -0.01675 -1.24511 D30 2.97392 -0.00084 0.00468 -0.02924 -0.02457 2.94936 D31 0.99028 0.00011 0.00067 -0.01759 -0.01692 0.97335 D32 -1.10541 0.00005 0.00013 -0.01637 -0.01624 -1.12165 D33 3.07485 0.00018 0.00027 -0.01494 -0.01467 3.06018 D34 -1.18375 0.00007 0.00024 -0.01183 -0.01159 -1.19534 D35 3.00375 0.00001 -0.00030 -0.01061 -0.01090 2.99284 D36 0.90082 0.00014 -0.00016 -0.00918 -0.00934 0.89148 D37 3.13592 -0.00047 0.00097 -0.01748 -0.01651 3.11942 D38 1.04023 -0.00053 0.00043 -0.01625 -0.01582 1.02441 D39 -1.06269 -0.00040 0.00056 -0.01482 -0.01425 -1.07695 D40 -1.06366 0.00107 0.00470 0.04267 0.04736 -1.01630 D41 0.98625 0.00026 0.00379 0.03806 0.04184 1.02809 D42 3.02483 0.00011 0.00301 0.04107 0.04408 3.06891 D43 -1.71326 -0.00260 -0.01856 -0.23254 -0.25110 -1.96437 Item Value Threshold Converged? Maximum Force 0.008867 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.505988 0.001800 NO RMS Displacement 0.076280 0.001200 NO Predicted change in Energy=-8.227829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.575973 -1.807297 0.992519 2 6 0 2.507016 -0.871773 0.441698 3 1 0 2.713008 -0.051571 1.123130 4 1 0 3.260295 -0.871717 -0.340678 5 6 0 1.128039 -0.723613 -0.166191 6 1 0 0.951117 -1.554774 -0.850047 7 6 0 0.044496 -0.695804 0.900610 8 1 0 0.242000 0.113894 1.599893 9 1 0 0.111756 -1.621087 1.472535 10 6 0 -1.388078 -0.577579 0.417119 11 1 0 -2.051499 -0.657216 1.276373 12 6 0 -1.796694 -1.541668 -0.668097 13 1 0 -1.610640 -2.560706 -0.338339 14 1 0 -1.233479 -1.361855 -1.579517 15 1 0 -2.854317 -1.439303 -0.891672 16 8 0 1.051289 0.381521 -1.056435 17 8 0 1.286253 1.584309 -0.342699 18 1 0 0.427365 2.016766 -0.383485 19 8 0 -1.648959 0.749521 -0.137936 20 8 0 -1.424828 1.690422 0.719708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087826 0.000000 3 H 1.765903 1.086054 0.000000 4 H 1.766641 1.086067 1.764907 0.000000 5 C 2.147905 1.514285 2.150841 2.144504 0.000000 6 H 2.469611 2.134460 3.042583 2.461367 1.090774 7 C 2.766269 2.511089 2.754181 3.451537 1.520824 8 H 3.083393 2.728232 2.522016 3.721203 2.146052 9 H 2.517431 2.713184 3.058100 3.709797 2.126902 10 C 4.190106 3.906265 4.194525 4.718913 2.586971 11 H 4.776690 4.639265 4.805291 5.556620 3.492114 12 C 4.684915 4.494700 5.076052 5.111671 3.078179 13 H 4.457190 4.518411 5.208223 5.155453 3.302258 14 H 4.617978 4.279812 4.959426 4.687106 2.825174 15 H 5.759657 5.553724 6.081146 6.165568 4.110680 16 O 3.363599 2.436039 2.774776 2.638678 1.421178 17 O 3.866416 2.852696 2.619234 3.151018 2.320063 18 H 4.597103 3.653700 3.431045 4.046067 2.836871 19 O 5.066094 4.498522 4.610726 5.174002 3.143667 20 O 5.321172 4.701226 4.507658 5.444204 3.623467 6 7 8 9 10 6 H 0.000000 7 C 2.150486 0.000000 8 H 3.047869 1.087941 0.000000 9 H 2.470488 1.089848 1.744517 0.000000 10 C 2.834158 1.516578 2.129376 2.110050 0.000000 11 H 3.787212 2.129761 2.441191 2.376384 1.088479 12 C 2.753860 2.562481 3.470006 2.868937 1.508022 13 H 2.799346 2.784300 3.787149 2.669981 2.133786 14 H 2.311234 2.868428 3.803094 3.345427 2.150709 15 H 3.807413 3.488292 4.267024 3.797381 2.146010 16 O 1.949839 2.450365 2.789741 3.359888 3.006949 17 O 3.197430 2.878662 2.650707 3.866404 3.521807 18 H 3.639765 3.025479 2.754827 4.096143 3.266102 19 O 3.546445 2.456692 2.645713 3.363557 1.461964 20 O 4.317470 2.808151 2.457332 3.727456 2.288392 11 12 13 14 15 11 H 0.000000 12 C 2.151312 0.000000 13 H 2.534744 1.087104 0.000000 14 H 3.053159 1.086384 1.766357 0.000000 15 H 2.440613 1.085831 1.763648 1.762454 0.000000 16 O 4.018490 3.458392 4.032149 2.921154 4.312343 17 O 4.334330 4.402520 5.056991 4.069232 5.156348 18 H 4.006254 4.205936 5.010863 3.950187 4.792922 19 O 2.034998 2.356362 3.316509 2.590114 2.609973 20 O 2.492789 3.537046 4.384755 3.826153 3.799364 16 17 18 19 20 16 O 0.000000 17 O 1.418212 0.000000 18 H 1.875144 0.962481 0.000000 19 O 2.875831 3.058475 2.444857 0.000000 20 O 3.316483 2.913748 2.180402 1.292704 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 2.639455 -1.660674 1.053876 2 6 0 2.539430 -0.736944 0.488117 3 1 0 2.694445 0.101101 1.161292 4 1 0 3.307519 -0.713480 -0.279367 5 6 0 1.167673 -0.659982 -0.148608 6 1 0 1.042236 -1.507687 -0.823479 7 6 0 0.062747 -0.666686 0.896379 8 1 0 0.209400 0.160727 1.587389 9 1 0 0.160191 -1.579971 1.483051 10 6 0 -1.363691 -0.620341 0.383412 11 1 0 -2.039985 -0.718154 1.230669 12 6 0 -1.706469 -1.616891 -0.695255 13 1 0 -1.481274 -2.621775 -0.346985 14 1 0 -1.133731 -1.424287 -1.598087 15 1 0 -2.762924 -1.565768 -0.940851 16 8 0 1.059034 0.428125 -1.056335 17 8 0 1.225067 1.650086 -0.355929 18 1 0 0.348528 2.042480 -0.419779 19 8 0 -1.672996 0.685747 -0.196074 20 8 0 -1.508855 1.647613 0.651838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1529423 1.3401192 1.0303467 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 518.9329486746 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 = 518.9200372934 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002340 -0.003142 -0.007347 Ang= -0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865851956 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000308490 -0.001278148 0.000924985 2 6 0.000651535 0.000419219 -0.000203038 3 1 0.000679289 0.001302235 0.001253756 4 1 0.001406015 -0.000075734 -0.001008442 5 6 -0.000933625 0.000755326 0.000181934 6 1 -0.000249242 -0.000690498 -0.001293948 7 6 0.000325303 -0.000182702 0.001504669 8 1 0.000264044 0.001051435 0.000664587 9 1 0.000103491 -0.001360320 0.000960836 10 6 -0.000382656 -0.000232210 -0.000443202 11 1 -0.001176247 -0.000402574 0.001338322 12 6 -0.000346186 -0.000265836 -0.000218699 13 1 0.000157886 -0.001576481 0.000294015 14 1 0.000753498 0.000200550 -0.001381355 15 1 -0.001693497 -0.000163127 -0.000536998 16 8 -0.001243587 -0.001557165 -0.004720014 17 8 0.006147693 0.001301344 0.001748366 18 1 -0.003004150 -0.000390238 0.000853677 19 8 -0.000817462 -0.003231810 -0.003835779 20 8 -0.000950593 0.006376732 0.003916327 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376732 RMS 0.001798821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007073888 RMS 0.001703017 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.92D-04 DEPred=-8.23D-04 R=-3.55D-01 Trust test=-3.55D-01 RLast= 3.22D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59352. Iteration 1 RMS(Cart)= 0.04401172 RMS(Int)= 0.00218040 Iteration 2 RMS(Cart)= 0.00235875 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05569 0.00159 0.00293 0.00000 0.00293 2.05862 R2 2.05235 0.00190 0.00281 0.00000 0.00281 2.05516 R3 2.05237 0.00170 0.00272 0.00000 0.00272 2.05509 R4 2.86158 0.00313 0.00282 0.00000 0.00282 2.86440 R5 2.06126 0.00138 0.00248 0.00000 0.00248 2.06375 R6 2.87394 0.00427 0.00337 0.00000 0.00337 2.87731 R7 2.68564 0.00072 0.00396 0.00000 0.00396 2.68960 R8 2.05591 0.00126 0.00224 0.00000 0.00224 2.05815 R9 2.05951 0.00167 0.00296 0.00000 0.00296 2.06247 R10 2.86592 0.00454 0.00387 0.00000 0.00387 2.86978 R11 2.05693 0.00180 0.00226 0.00000 0.00226 2.05919 R12 2.84975 0.00279 0.00255 0.00000 0.00255 2.85230 R13 2.76271 0.00314 0.00745 0.00000 0.00745 2.77016 R14 2.05433 0.00159 0.00275 0.00000 0.00275 2.05708 R15 2.05297 0.00158 0.00266 0.00000 0.00266 2.05563 R16 2.05192 0.00174 0.00287 0.00000 0.00287 2.05479 R17 2.68003 0.00260 0.01301 0.00000 0.01301 2.69304 R18 1.81883 0.00247 0.00623 0.00000 0.00623 1.82506 R19 2.44286 0.00707 0.01144 0.00000 0.01144 2.45430 A1 1.89626 -0.00032 0.00031 0.00000 0.00031 1.89657 A2 1.89741 -0.00028 -0.00010 0.00000 -0.00010 1.89731 A3 1.92318 0.00019 0.00046 0.00000 0.00046 1.92364 A4 1.89695 -0.00034 -0.00021 0.00000 -0.00021 1.89674 A5 1.92912 0.00038 0.00071 0.00000 0.00071 1.92984 A6 1.92029 0.00034 -0.00117 0.00000 -0.00117 1.91912 A7 1.90163 0.00046 0.00373 0.00000 0.00374 1.90537 A8 1.94873 0.00069 0.00185 0.00000 0.00186 1.95060 A9 1.95706 -0.00200 -0.00423 0.00000 -0.00423 1.95282 A10 1.91575 -0.00097 0.00312 0.00000 0.00313 1.91888 A11 1.76303 0.00012 -0.00257 0.00000 -0.00258 1.76046 A12 1.96786 0.00160 -0.00190 0.00000 -0.00191 1.96595 A13 1.91255 -0.00004 0.00170 0.00000 0.00170 1.91425 A14 1.88453 -0.00051 -0.00093 0.00000 -0.00093 1.88360 A15 2.03846 0.00086 -0.00157 0.00000 -0.00156 2.03690 A16 1.85809 0.00015 0.00203 0.00000 0.00203 1.86012 A17 1.89482 0.00027 0.00217 0.00000 0.00217 1.89698 A18 1.86689 -0.00080 -0.00324 0.00000 -0.00323 1.86365 A19 1.89480 0.00024 0.00185 0.00000 0.00185 1.89665 A20 2.02143 -0.00156 -0.00025 0.00000 -0.00025 2.02118 A21 1.93945 0.00272 0.00289 0.00000 0.00289 1.94235 A22 1.93495 0.00033 0.00099 0.00000 0.00100 1.93594 A23 1.83109 -0.00074 -0.00061 0.00000 -0.00061 1.83048 A24 1.83254 -0.00090 -0.00506 0.00000 -0.00506 1.82748 A25 1.91199 0.00022 -0.00086 0.00000 -0.00086 1.91113 A26 1.93632 0.00002 0.00142 0.00000 0.00142 1.93775 A27 1.93032 0.00045 -0.00037 0.00000 -0.00037 1.92995 A28 1.89748 -0.00015 0.00005 0.00000 0.00005 1.89754 A29 1.89392 -0.00034 -0.00046 0.00000 -0.00046 1.89346 A30 1.89296 -0.00022 0.00019 0.00000 0.00019 1.89315 A31 1.91272 -0.00553 -0.01470 0.00000 -0.01470 1.89802 A32 1.78431 -0.00172 -0.01616 0.00000 -0.01616 1.76815 A33 1.95831 0.00475 -0.00410 0.00000 -0.00410 1.95420 D1 -1.05258 -0.00010 -0.00702 0.00000 -0.00702 -1.05960 D2 1.06629 -0.00056 0.00067 0.00000 0.00067 1.06696 D3 -2.98924 0.00055 -0.00382 0.00000 -0.00382 -2.99306 D4 3.13447 -0.00006 -0.00816 0.00000 -0.00816 3.12631 D5 -1.02984 -0.00052 -0.00046 0.00000 -0.00046 -1.03031 D6 1.19781 0.00058 -0.00496 0.00000 -0.00496 1.19285 D7 1.03935 -0.00011 -0.00760 0.00000 -0.00760 1.03175 D8 -3.12497 -0.00057 0.00009 0.00000 0.00009 -3.12487 D9 -0.89731 0.00054 -0.00440 0.00000 -0.00440 -0.90171 D10 0.99856 -0.00029 0.02439 0.00000 0.02439 1.02295 D11 -1.01850 -0.00016 0.02159 0.00000 0.02159 -0.99691 D12 -3.12160 0.00070 0.02758 0.00000 0.02758 -3.09402 D13 3.10923 0.00009 0.03249 0.00000 0.03249 -3.14147 D14 1.09217 0.00021 0.02969 0.00000 0.02969 1.12186 D15 -1.01093 0.00107 0.03568 0.00000 0.03568 -0.97525 D16 -1.22328 0.00054 0.03016 0.00000 0.03016 -1.19312 D17 3.04285 0.00067 0.02735 0.00000 0.02735 3.07020 D18 0.93975 0.00153 0.03334 0.00000 0.03334 0.97309 D19 -1.09950 0.00160 0.02298 0.00000 0.02298 -1.07652 D20 -3.12190 0.00184 0.02180 0.00000 0.02181 -3.10009 D21 1.11792 0.00221 0.02045 0.00000 0.02044 1.13836 D22 3.05667 -0.00124 0.00792 0.00000 0.00792 3.06460 D23 0.86732 -0.00070 0.00523 0.00000 0.00523 0.87255 D24 -1.22141 -0.00050 0.00987 0.00000 0.00986 -1.21154 D25 -1.05446 -0.00042 0.01087 0.00000 0.01087 -1.04359 D26 3.03937 0.00011 0.00818 0.00000 0.00818 3.04755 D27 0.95065 0.00032 0.01281 0.00000 0.01281 0.96346 D28 0.94425 -0.00052 0.01264 0.00000 0.01264 0.95689 D29 -1.24511 0.00002 0.00994 0.00000 0.00995 -1.23516 D30 2.94936 0.00022 0.01458 0.00000 0.01458 2.96394 D31 0.97335 -0.00084 0.01004 0.00000 0.01004 0.98340 D32 -1.12165 -0.00081 0.00964 0.00000 0.00964 -1.11201 D33 3.06018 -0.00085 0.00871 0.00000 0.00871 3.06888 D34 -1.19534 -0.00021 0.00688 0.00000 0.00688 -1.18846 D35 2.99284 -0.00018 0.00647 0.00000 0.00647 2.99932 D36 0.89148 -0.00022 0.00554 0.00000 0.00554 0.89703 D37 3.11942 0.00097 0.00980 0.00000 0.00980 3.12921 D38 1.02441 0.00101 0.00939 0.00000 0.00939 1.03380 D39 -1.07695 0.00097 0.00846 0.00000 0.00846 -1.06849 D40 -1.01630 -0.00201 -0.02811 0.00000 -0.02811 -1.04441 D41 1.02809 -0.00081 -0.02483 0.00000 -0.02483 1.00325 D42 3.06891 -0.00115 -0.02616 0.00000 -0.02617 3.04275 D43 -1.96437 0.00303 0.14904 0.00000 0.14904 -1.81533 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.300718 0.001800 NO RMS Displacement 0.044939 0.001200 NO Predicted change in Energy=-2.572055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.566896 -1.815548 0.972263 2 6 0 2.505753 -0.875694 0.424836 3 1 0 2.724914 -0.059387 1.109204 4 1 0 3.256053 -0.881093 -0.362368 5 6 0 1.124871 -0.709364 -0.177723 6 1 0 0.935009 -1.531093 -0.871533 7 6 0 0.042588 -0.672807 0.892634 8 1 0 0.235990 0.148009 1.581873 9 1 0 0.115501 -1.592633 1.475548 10 6 0 -1.393270 -0.573417 0.408228 11 1 0 -2.057254 -0.636050 1.269970 12 6 0 -1.797460 -1.563726 -0.656723 13 1 0 -1.613525 -2.575752 -0.300445 14 1 0 -1.229615 -1.406915 -1.571191 15 1 0 -2.855603 -1.466356 -0.887330 16 8 0 1.061496 0.406219 -1.059297 17 8 0 1.346273 1.590890 -0.320135 18 1 0 0.463661 1.971091 -0.224352 19 8 0 -1.665980 0.740234 -0.182389 20 8 0 -1.476185 1.703861 0.667418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089376 0.000000 3 H 1.768566 1.087543 0.000000 4 H 1.769006 1.087506 1.767155 0.000000 5 C 2.150709 1.515776 2.153785 2.146048 0.000000 6 H 2.478619 2.139476 3.048442 2.463533 1.092089 7 C 2.772062 2.515388 2.760083 3.456121 1.522609 8 H 3.108103 2.745638 2.541884 3.736296 2.149739 9 H 2.512433 2.707637 3.048620 3.707734 2.128920 10 C 4.188549 3.910758 4.208923 4.722784 2.588987 11 H 4.781486 4.646796 4.819493 5.563794 3.496729 12 C 4.665256 4.490078 5.082657 5.107898 3.082109 13 H 4.435495 4.514940 5.209728 5.156403 3.316215 14 H 4.587988 4.268406 4.963734 4.675357 2.823462 15 H 5.743128 5.551108 6.091624 6.162018 4.113485 16 O 3.365964 2.435535 2.772390 2.637985 1.423275 17 O 3.842400 2.825494 2.582068 3.124060 2.315269 18 H 4.493787 3.563112 3.318806 3.993927 2.761197 19 O 5.077646 4.514787 4.646241 5.185316 3.144870 20 O 5.368955 4.750661 4.577494 5.489674 3.647384 6 7 8 9 10 6 H 0.000000 7 C 2.155309 0.000000 8 H 3.054049 1.089125 0.000000 9 H 2.486799 1.091414 1.748044 0.000000 10 C 2.824148 1.518624 2.133632 2.110537 0.000000 11 H 3.786921 2.133793 2.443563 2.382893 1.089678 12 C 2.741094 2.565155 3.475092 2.864758 1.509370 13 H 2.812913 2.790582 3.792453 2.666497 2.135433 14 H 2.278275 2.868423 3.808884 3.335633 2.153973 15 H 3.791198 3.492493 4.273299 3.798237 2.148075 16 O 1.950496 2.452041 2.779192 3.363890 3.023109 17 O 3.196867 2.880057 2.632920 3.856695 3.566488 18 H 3.592534 2.900889 2.576413 3.963711 3.212922 19 O 3.521220 2.464055 2.660985 3.371158 1.465906 20 O 4.318235 2.829478 2.487658 3.748788 2.293480 11 12 13 14 15 11 H 0.000000 12 C 2.154117 0.000000 13 H 2.534865 1.088560 0.000000 14 H 3.058008 1.087791 1.768717 0.000000 15 H 2.445550 1.087349 1.765772 1.764946 0.000000 16 O 4.029691 3.495193 4.077223 2.966257 4.345086 17 O 4.367115 4.466313 5.110939 4.145742 5.227258 18 H 3.922396 4.218357 4.999427 4.011494 4.824220 19 O 2.038774 2.355952 3.318501 2.594115 2.604071 20 O 2.485134 3.540295 4.389841 3.840455 3.790820 16 17 18 19 20 16 O 0.000000 17 O 1.425098 0.000000 18 H 1.871727 0.965779 0.000000 19 O 2.884381 3.133090 2.460110 0.000000 20 O 3.332453 2.992372 2.151666 1.298758 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 2.617453 -1.701449 1.034936 2 6 0 2.532916 -0.771555 0.473783 3 1 0 2.711385 0.060832 1.150563 4 1 0 3.296517 -0.760731 -0.300468 5 6 0 1.157736 -0.661938 -0.154261 6 1 0 1.008897 -1.498833 -0.839910 7 6 0 0.056391 -0.649654 0.897037 8 1 0 0.208877 0.186393 1.578188 9 1 0 0.151370 -1.558656 1.493594 10 6 0 -1.373431 -0.607331 0.387100 11 1 0 -2.049691 -0.682121 1.238261 12 6 0 -1.724068 -1.625088 -0.670928 13 1 0 -1.510979 -2.625261 -0.297818 14 1 0 -1.146259 -1.460268 -1.577713 15 1 0 -2.780806 -1.568143 -0.920709 16 8 0 1.070614 0.439124 -1.051916 17 8 0 1.300779 1.642645 -0.324271 18 1 0 0.403845 1.992671 -0.248627 19 8 0 -1.681730 0.688064 -0.225910 20 8 0 -1.540647 1.668787 0.613763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1563403 1.3255634 1.0150731 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 517.3913061971 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 = 517.3783509120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.95D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000873 -0.001221 -0.002985 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001462 0.001915 0.004361 Ang= 0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.866442751 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0057 = 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 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 0.000241253 -0.000466284 0.000342179 2 6 0.000661437 -0.000349616 0.000068098 3 1 0.000341239 0.000367195 0.000481078 4 1 0.000728652 -0.000049104 -0.000293889 5 6 -0.000102688 0.000220273 -0.001500984 6 1 -0.000010014 -0.000650285 -0.000023713 7 6 -0.000125669 -0.000808622 0.000705522 8 1 0.000221154 0.000306226 0.000399167 9 1 0.000083883 -0.000271335 0.000660346 10 6 -0.000997801 0.000724574 -0.001589720 11 1 -0.000557584 -0.000264248 0.000540533 12 6 -0.000407667 -0.000852087 -0.000059568 13 1 0.000059163 -0.000723017 -0.000069720 14 1 0.000114890 0.000079809 -0.000553537 15 1 -0.000653111 -0.000210674 -0.000286332 16 8 0.000911421 0.000853416 0.000860202 17 8 -0.000581471 -0.000768343 -0.001803668 18 1 -0.000037557 0.001362863 0.000794333 19 8 0.000701169 -0.000144655 0.001943853 20 8 -0.000590697 0.001643915 -0.000614182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943853 RMS 0.000712950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004119719 RMS 0.000807532 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 Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00331 0.00387 0.00474 0.00594 Eigenvalues --- 0.00969 0.01981 0.03305 0.03746 0.03892 Eigenvalues --- 0.04584 0.04715 0.04773 0.05639 0.05644 Eigenvalues --- 0.05704 0.05784 0.07537 0.08007 0.08965 Eigenvalues --- 0.12677 0.15316 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16040 0.17250 0.17954 Eigenvalues --- 0.19662 0.20481 0.21999 0.23656 0.28589 Eigenvalues --- 0.28982 0.29594 0.30140 0.30888 0.33862 Eigenvalues --- 0.33918 0.34070 0.34129 0.34157 0.34225 Eigenvalues --- 0.34257 0.34284 0.34342 0.34352 0.35500 Eigenvalues --- 0.36634 0.40877 0.50886 0.58955 RFO step: Lambda=-3.49352349D-04 EMin= 3.09744666D-03 Quartic linear search produced a step of 0.00277. Iteration 1 RMS(Cart)= 0.03494521 RMS(Int)= 0.00047174 Iteration 2 RMS(Cart)= 0.00059858 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 0.00059 -0.00001 0.00064 0.00063 2.05925 R2 2.05516 0.00065 -0.00001 0.00085 0.00084 2.05600 R3 2.05509 0.00072 -0.00001 0.00104 0.00104 2.05612 R4 2.86440 0.00209 -0.00001 0.00560 0.00560 2.87000 R5 2.06375 0.00051 0.00000 0.00057 0.00056 2.06431 R6 2.87731 0.00227 -0.00001 0.00623 0.00622 2.88354 R7 2.68960 0.00121 -0.00001 0.00134 0.00133 2.69093 R8 2.05815 0.00052 0.00000 0.00067 0.00067 2.05882 R9 2.06247 0.00059 -0.00001 0.00064 0.00064 2.06311 R10 2.86978 0.00244 -0.00001 0.00654 0.00653 2.87632 R11 2.05919 0.00078 0.00000 0.00139 0.00139 2.06058 R12 2.85230 0.00204 0.00000 0.00538 0.00538 2.85768 R13 2.77016 0.00079 -0.00001 -0.00033 -0.00034 2.76982 R14 2.05708 0.00066 -0.00001 0.00088 0.00088 2.05796 R15 2.05563 0.00054 -0.00001 0.00059 0.00058 2.05621 R16 2.05479 0.00068 -0.00001 0.00089 0.00089 2.05568 R17 2.69304 -0.00015 -0.00002 -0.00479 -0.00481 2.68823 R18 1.82506 0.00065 -0.00001 -0.00093 -0.00095 1.82411 R19 2.45430 0.00073 -0.00002 -0.00264 -0.00266 2.45163 A1 1.89657 -0.00025 0.00000 -0.00182 -0.00182 1.89475 A2 1.89731 -0.00028 0.00000 -0.00157 -0.00157 1.89574 A3 1.92364 0.00018 0.00000 0.00071 0.00071 1.92434 A4 1.89674 -0.00029 0.00000 -0.00132 -0.00132 1.89542 A5 1.92984 0.00024 0.00000 0.00113 0.00113 1.93096 A6 1.91912 0.00038 0.00000 0.00274 0.00274 1.92186 A7 1.90537 -0.00013 -0.00001 -0.00498 -0.00500 1.90037 A8 1.95060 0.00030 0.00000 0.00151 0.00148 1.95208 A9 1.95282 -0.00029 0.00001 0.00217 0.00216 1.95498 A10 1.91888 -0.00039 -0.00001 -0.00645 -0.00646 1.91241 A11 1.76046 0.00012 0.00000 0.00187 0.00189 1.76235 A12 1.96595 0.00034 0.00000 0.00519 0.00518 1.97114 A13 1.91425 -0.00027 0.00000 -0.00083 -0.00084 1.91341 A14 1.88360 -0.00015 0.00000 -0.00072 -0.00072 1.88289 A15 2.03690 0.00075 0.00000 0.00453 0.00452 2.04142 A16 1.86012 -0.00004 0.00000 -0.00384 -0.00385 1.85627 A17 1.89698 -0.00011 0.00000 0.00050 0.00049 1.89747 A18 1.86365 -0.00025 0.00001 -0.00041 -0.00040 1.86325 A19 1.89665 0.00002 0.00000 -0.00256 -0.00256 1.89408 A20 2.02118 0.00000 0.00000 0.00083 0.00081 2.02199 A21 1.94235 0.00006 -0.00001 0.00242 0.00240 1.94475 A22 1.93594 -0.00026 0.00000 -0.00492 -0.00492 1.93102 A23 1.83048 -0.00011 0.00000 -0.00109 -0.00108 1.82940 A24 1.82748 0.00027 0.00001 0.00539 0.00539 1.83287 A25 1.91113 0.00037 0.00000 0.00256 0.00256 1.91369 A26 1.93775 0.00003 0.00000 -0.00049 -0.00049 1.93726 A27 1.92995 0.00033 0.00000 0.00199 0.00199 1.93193 A28 1.89754 -0.00019 0.00000 -0.00104 -0.00104 1.89650 A29 1.89346 -0.00032 0.00000 -0.00137 -0.00138 1.89209 A30 1.89315 -0.00024 0.00000 -0.00176 -0.00176 1.89139 A31 1.89802 0.00268 0.00003 0.01398 0.01401 1.91203 A32 1.76815 0.00262 0.00003 0.01993 0.01996 1.78811 A33 1.95420 0.00412 0.00001 0.01668 0.01669 1.97090 D1 -1.05960 0.00010 0.00001 0.00602 0.00603 -1.05357 D2 1.06696 -0.00029 0.00000 -0.00454 -0.00455 1.06242 D3 -2.99306 0.00017 0.00001 0.00543 0.00544 -2.98762 D4 3.12631 0.00014 0.00002 0.00710 0.00711 3.13342 D5 -1.03031 -0.00025 0.00000 -0.00347 -0.00346 -1.03377 D6 1.19285 0.00022 0.00001 0.00651 0.00652 1.19938 D7 1.03175 0.00010 0.00001 0.00625 0.00626 1.03801 D8 -3.12487 -0.00029 0.00000 -0.00431 -0.00431 -3.12918 D9 -0.90171 0.00018 0.00001 0.00567 0.00568 -0.89603 D10 1.02295 0.00002 -0.00005 0.01676 0.01671 1.03966 D11 -0.99691 0.00029 -0.00004 0.02216 0.02212 -0.97479 D12 -3.09402 0.00023 -0.00005 0.02023 0.02018 -3.07384 D13 -3.14147 -0.00021 -0.00006 0.00701 0.00695 -3.13451 D14 1.12186 0.00006 -0.00006 0.01241 0.01236 1.13422 D15 -0.97525 -0.00001 -0.00007 0.01048 0.01042 -0.96483 D16 -1.19312 -0.00010 -0.00006 0.00835 0.00828 -1.18484 D17 3.07020 0.00017 -0.00005 0.01375 0.01369 3.08389 D18 0.97309 0.00010 -0.00006 0.01182 0.01175 0.98484 D19 -1.07652 0.00020 -0.00004 0.02412 0.02407 -1.05245 D20 -3.10009 0.00040 -0.00004 0.02796 0.02793 -3.07217 D21 1.13836 0.00064 -0.00004 0.03219 0.03216 1.17052 D22 3.06460 -0.00016 -0.00002 -0.03112 -0.03113 3.03346 D23 0.87255 0.00017 -0.00001 -0.02298 -0.02299 0.84956 D24 -1.21154 -0.00024 -0.00002 -0.03259 -0.03261 -1.24415 D25 -1.04359 -0.00005 -0.00002 -0.02839 -0.02841 -1.07199 D26 3.04755 0.00028 -0.00002 -0.02025 -0.02027 3.02729 D27 0.96346 -0.00013 -0.00002 -0.02986 -0.02989 0.93358 D28 0.95689 -0.00026 -0.00002 -0.03282 -0.03284 0.92404 D29 -1.23516 0.00006 -0.00002 -0.02468 -0.02470 -1.25986 D30 2.96394 -0.00034 -0.00003 -0.03429 -0.03432 2.92961 D31 0.98340 -0.00023 -0.00002 -0.01890 -0.01892 0.96447 D32 -1.11201 -0.00024 -0.00002 -0.01896 -0.01898 -1.13100 D33 3.06888 -0.00019 -0.00002 -0.01775 -0.01777 3.05111 D34 -1.18846 -0.00004 -0.00001 -0.01190 -0.01192 -1.20037 D35 2.99932 -0.00006 -0.00001 -0.01196 -0.01197 2.98734 D36 0.89703 0.00000 -0.00001 -0.01075 -0.01076 0.88627 D37 3.12921 0.00006 -0.00002 -0.01127 -0.01128 3.11793 D38 1.03380 0.00004 -0.00002 -0.01133 -0.01134 1.02246 D39 -1.06849 0.00010 -0.00002 -0.01012 -0.01013 -1.07862 D40 -1.04441 -0.00013 0.00005 -0.02610 -0.02604 -1.07045 D41 1.00325 -0.00014 0.00005 -0.02854 -0.02850 0.97476 D42 3.04275 -0.00035 0.00005 -0.03220 -0.03216 3.01059 D43 -1.81533 0.00000 -0.00028 -0.02386 -0.02414 -1.83947 Item Value Threshold Converged? Maximum Force 0.004120 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.165959 0.001800 NO RMS Displacement 0.034972 0.001200 NO Predicted change in Energy=-1.778964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.559717 -1.825209 0.977995 2 6 0 2.506861 -0.885518 0.428765 3 1 0 2.734526 -0.071032 1.113237 4 1 0 3.259667 -0.899436 -0.356697 5 6 0 1.124982 -0.706562 -0.175344 6 1 0 0.929712 -1.533143 -0.862326 7 6 0 0.038455 -0.664031 0.895184 8 1 0 0.228345 0.164489 1.576698 9 1 0 0.118152 -1.575965 1.490116 10 6 0 -1.402703 -0.579281 0.412883 11 1 0 -2.062739 -0.668371 1.276259 12 6 0 -1.796910 -1.565630 -0.663460 13 1 0 -1.581939 -2.579108 -0.327869 14 1 0 -1.246542 -1.379408 -1.583447 15 1 0 -2.860576 -1.493750 -0.879787 16 8 0 1.071187 0.403916 -1.065101 17 8 0 1.397745 1.595342 -0.359754 18 1 0 0.537533 2.022552 -0.263377 19 8 0 -1.701352 0.739515 -0.152744 20 8 0 -1.564007 1.701099 0.707259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089710 0.000000 3 H 1.768046 1.087989 0.000000 4 H 1.768725 1.088054 1.767126 0.000000 5 C 2.154072 1.518737 2.157538 2.151039 0.000000 6 H 2.475682 2.138629 3.049258 2.466969 1.092388 7 C 2.777041 2.521831 2.769114 3.463933 1.525903 8 H 3.122922 2.758967 2.559533 3.749516 2.152287 9 H 2.507117 2.703538 3.041755 3.706417 2.131508 10 C 4.191953 3.921572 4.226757 4.736291 2.598347 11 H 4.774342 4.652595 4.837059 5.572068 3.502881 12 C 4.662828 4.491988 5.091600 5.109490 3.084431 13 H 4.407603 4.489881 5.196066 5.124771 3.295014 14 H 4.609483 4.287302 4.983258 4.694806 2.838944 15 H 5.739408 5.558024 6.107490 6.171240 4.123176 16 O 3.370306 2.440376 2.781624 2.643862 1.423981 17 O 3.852262 2.829588 2.594896 3.112986 2.325332 18 H 4.520564 3.579691 3.332407 3.994589 2.793011 19 O 5.100303 4.548400 4.683664 5.228716 3.174872 20 O 5.432610 4.831160 4.667189 5.582348 3.715707 6 7 8 9 10 6 H 0.000000 7 C 2.153726 0.000000 8 H 3.053311 1.089479 0.000000 9 H 2.488865 1.091751 1.746086 0.000000 10 C 2.824212 1.522082 2.137282 2.113483 0.000000 11 H 3.778378 2.135475 2.456213 2.371865 1.090413 12 C 2.734058 2.571151 3.480413 2.881920 1.512217 13 H 2.772738 2.790888 3.798924 2.683594 2.140128 14 H 2.297767 2.882116 3.813846 3.368652 2.156369 15 H 3.790533 3.499048 4.280830 3.807364 2.152358 16 O 1.952775 2.459626 2.783309 3.370065 3.044872 17 O 3.202976 2.920155 2.676693 3.888003 3.628838 18 H 3.627053 2.968008 2.633224 4.024915 3.315325 19 O 3.548377 2.468810 2.654308 3.372096 1.465724 20 O 4.375220 2.863047 2.515873 3.765856 2.304953 11 12 13 14 15 11 H 0.000000 12 C 2.153659 0.000000 13 H 2.540731 1.089023 0.000000 14 H 3.057723 1.088100 1.768686 0.000000 15 H 2.442607 1.087818 1.765653 1.764460 0.000000 16 O 4.056261 3.502343 4.059682 2.969982 4.369695 17 O 4.447009 4.504422 5.128896 4.163991 5.286419 18 H 4.046351 4.299389 5.066715 4.061876 4.928639 19 O 2.038331 2.362976 3.325386 2.596844 2.619134 20 O 2.487344 3.550301 4.403633 3.851966 3.795638 16 17 18 19 20 16 O 0.000000 17 O 1.422552 0.000000 18 H 1.883490 0.965279 0.000000 19 O 2.938026 3.221754 2.582834 0.000000 20 O 3.430479 3.149869 2.337078 1.297348 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 2.612368 -1.697650 1.071071 2 6 0 2.538695 -0.768351 0.506764 3 1 0 2.713537 0.063785 1.185513 4 1 0 3.314443 -0.762797 -0.256155 5 6 0 1.169357 -0.652993 -0.139895 6 1 0 1.027423 -1.495953 -0.820032 7 6 0 0.050702 -0.639442 0.897799 8 1 0 0.187348 0.205164 1.572285 9 1 0 0.148728 -1.539316 1.508157 10 6 0 -1.377730 -0.618927 0.372544 11 1 0 -2.059058 -0.722632 1.217552 12 6 0 -1.700479 -1.634741 -0.700188 13 1 0 -1.455628 -2.634174 -0.343600 14 1 0 -1.130847 -1.439141 -1.606401 15 1 0 -2.759266 -1.608387 -0.948430 16 8 0 1.098095 0.442289 -1.047089 17 8 0 1.356175 1.655267 -0.350143 18 1 0 0.477250 2.049005 -0.285153 19 8 0 -1.711409 0.679089 -0.220888 20 8 0 -1.637807 1.656958 0.628503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1404649 1.2885403 0.9950217 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 514.1962482831 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 = 514.1832980984 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000200 0.004966 -0.003419 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866359585 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0058 = 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 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 -0.000044336 -0.000295340 0.000141417 2 6 -0.000153561 0.000311312 0.000090053 3 1 0.000200935 0.000266104 0.000303967 4 1 0.000201307 0.000051583 -0.000271513 5 6 -0.000068280 0.000146791 0.000440801 6 1 -0.000019944 0.000136759 -0.000545703 7 6 0.000201529 0.000186545 -0.000435223 8 1 -0.000120797 0.000677814 0.000343699 9 1 0.000139947 -0.000230833 0.000282866 10 6 -0.000298948 0.000692983 0.000658306 11 1 -0.000073660 -0.000114790 0.000401037 12 6 0.000017394 0.000546565 -0.000113995 13 1 0.000195128 -0.000253345 0.000180393 14 1 0.000226268 0.000078791 -0.000404673 15 1 -0.000348708 0.000021570 0.000010226 16 8 -0.001061009 -0.000237959 -0.001094716 17 8 0.000791581 -0.000076631 0.001366105 18 1 -0.001150272 -0.001267000 -0.000381593 19 8 0.000503587 -0.000685923 -0.002182083 20 8 0.000861843 0.000045005 0.001210630 ------------------------------------------------------------------- Cartesian Forces: Max 0.002182083 RMS 0.000573405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386023 RMS 0.000847087 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 3 2 4 5 DE= 8.32D-05 DEPred=-1.78D-04 R=-4.68D-01 Trust test=-4.68D-01 RLast= 1.35D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00280 0.00384 0.00388 0.00463 0.00652 Eigenvalues --- 0.00984 0.02035 0.03572 0.03839 0.04287 Eigenvalues --- 0.04654 0.04753 0.05068 0.05629 0.05634 Eigenvalues --- 0.05685 0.05760 0.07512 0.08134 0.09019 Eigenvalues --- 0.12709 0.15828 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16017 0.16727 0.17401 0.18881 Eigenvalues --- 0.20502 0.20815 0.22119 0.26134 0.28962 Eigenvalues --- 0.29089 0.29865 0.30222 0.30817 0.33863 Eigenvalues --- 0.33914 0.34069 0.34155 0.34179 0.34258 Eigenvalues --- 0.34283 0.34325 0.34352 0.34835 0.35235 Eigenvalues --- 0.37687 0.42779 0.50769 0.59361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.37953960D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43448 0.56552 Iteration 1 RMS(Cart)= 0.03940806 RMS(Int)= 0.00076471 Iteration 2 RMS(Cart)= 0.00087794 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 0.00032 -0.00036 0.00097 0.00061 2.05986 R2 2.05600 0.00043 -0.00048 0.00134 0.00087 2.05687 R3 2.05612 0.00034 -0.00059 0.00132 0.00074 2.05686 R4 2.87000 0.00025 -0.00316 0.00508 0.00192 2.87192 R5 2.06431 0.00024 -0.00032 0.00084 0.00052 2.06483 R6 2.88354 -0.00094 -0.00352 0.00417 0.00065 2.88419 R7 2.69093 -0.00111 -0.00075 -0.00034 -0.00110 2.68984 R8 2.05882 0.00071 -0.00038 0.00141 0.00103 2.05985 R9 2.06311 0.00036 -0.00036 0.00104 0.00068 2.06379 R10 2.87632 -0.00093 -0.00370 0.00453 0.00083 2.87715 R11 2.06058 0.00037 -0.00079 0.00170 0.00091 2.06149 R12 2.85768 -0.00004 -0.00304 0.00447 0.00143 2.85910 R13 2.76982 -0.00048 0.00019 -0.00069 -0.00049 2.76932 R14 2.05796 0.00033 -0.00050 0.00117 0.00067 2.05863 R15 2.05621 0.00047 -0.00033 0.00112 0.00079 2.05700 R16 2.05568 0.00034 -0.00050 0.00122 0.00072 2.05640 R17 2.68823 -0.00072 0.00272 -0.00493 -0.00221 2.68603 R18 1.82411 0.00043 0.00054 -0.00045 0.00009 1.82420 R19 2.45163 0.00093 0.00151 -0.00144 0.00007 2.45170 A1 1.89475 -0.00003 0.00103 -0.00159 -0.00056 1.89419 A2 1.89574 0.00008 0.00089 -0.00122 -0.00033 1.89541 A3 1.92434 -0.00011 -0.00040 0.00030 -0.00010 1.92425 A4 1.89542 -0.00005 0.00075 -0.00119 -0.00045 1.89498 A5 1.93096 0.00022 -0.00064 0.00150 0.00087 1.93183 A6 1.92186 -0.00009 -0.00155 0.00207 0.00052 1.92238 A7 1.90037 -0.00028 0.00283 -0.00130 0.00153 1.90190 A8 1.95208 0.00013 -0.00084 0.00130 0.00047 1.95255 A9 1.95498 0.00152 -0.00122 0.00263 0.00141 1.95639 A10 1.91241 0.00095 0.00366 -0.00093 0.00273 1.91514 A11 1.76235 -0.00014 -0.00107 0.00032 -0.00075 1.76160 A12 1.97114 -0.00214 -0.00293 -0.00224 -0.00517 1.96597 A13 1.91341 0.00054 0.00048 -0.00259 -0.00213 1.91128 A14 1.88289 0.00057 0.00041 0.00320 0.00361 1.88649 A15 2.04142 -0.00173 -0.00256 0.00012 -0.00245 2.03897 A16 1.85627 -0.00024 0.00218 -0.00204 0.00015 1.85642 A17 1.89747 -0.00014 -0.00028 -0.00341 -0.00370 1.89377 A18 1.86325 0.00112 0.00023 0.00478 0.00501 1.86826 A19 1.89408 -0.00008 0.00145 -0.00117 0.00028 1.89436 A20 2.02199 0.00100 -0.00046 0.00108 0.00063 2.02262 A21 1.94475 -0.00171 -0.00136 -0.00268 -0.00403 1.94072 A22 1.93102 -0.00022 0.00279 -0.00227 0.00052 1.93154 A23 1.82940 0.00070 0.00061 0.00193 0.00253 1.83193 A24 1.83287 0.00028 -0.00305 0.00327 0.00022 1.83309 A25 1.91369 -0.00020 -0.00145 0.00149 0.00005 1.91374 A26 1.93726 0.00006 0.00028 -0.00033 -0.00005 1.93720 A27 1.93193 -0.00004 -0.00112 0.00175 0.00062 1.93256 A28 1.89650 0.00004 0.00059 -0.00088 -0.00030 1.89620 A29 1.89209 0.00011 0.00078 -0.00094 -0.00016 1.89193 A30 1.89139 0.00003 0.00099 -0.00118 -0.00019 1.89120 A31 1.91203 -0.00339 -0.00792 0.00418 -0.00374 1.90829 A32 1.78811 -0.00300 -0.01129 0.00809 -0.00320 1.78491 A33 1.97090 -0.00257 -0.00944 0.01034 0.00090 1.97180 D1 -1.05357 -0.00018 -0.00341 0.00398 0.00057 -1.05301 D2 1.06242 0.00091 0.00257 0.00276 0.00534 1.06775 D3 -2.98762 -0.00063 -0.00308 0.00295 -0.00013 -2.98775 D4 3.13342 -0.00020 -0.00402 0.00479 0.00077 3.13419 D5 -1.03377 0.00089 0.00196 0.00358 0.00554 -1.02823 D6 1.19938 -0.00066 -0.00369 0.00377 0.00008 1.19945 D7 1.03801 -0.00021 -0.00354 0.00397 0.00043 1.03845 D8 -3.12918 0.00088 0.00244 0.00276 0.00520 -3.12398 D9 -0.89603 -0.00067 -0.00321 0.00295 -0.00026 -0.89630 D10 1.03966 0.00009 -0.00945 -0.02739 -0.03684 1.00282 D11 -0.97479 -0.00022 -0.01251 -0.02536 -0.03787 -1.01266 D12 -3.07384 -0.00098 -0.01141 -0.03418 -0.04559 -3.11943 D13 -3.13451 0.00047 -0.00393 -0.02881 -0.03274 3.11593 D14 1.13422 0.00015 -0.00699 -0.02678 -0.03377 1.10045 D15 -0.96483 -0.00060 -0.00589 -0.03560 -0.04149 -1.00632 D16 -1.18484 -0.00032 -0.00468 -0.03020 -0.03489 -1.21973 D17 3.08389 -0.00063 -0.00774 -0.02818 -0.03592 3.04797 D18 0.98484 -0.00139 -0.00664 -0.03700 -0.04363 0.94121 D19 -1.05245 -0.00099 -0.01361 -0.00637 -0.01998 -1.07244 D20 -3.07217 -0.00121 -0.01579 -0.00613 -0.02192 -3.09409 D21 1.17052 -0.00131 -0.01818 -0.00426 -0.02245 1.14807 D22 3.03346 0.00068 0.01761 -0.01235 0.00526 3.03872 D23 0.84956 0.00030 0.01300 -0.00915 0.00385 0.85341 D24 -1.24415 0.00053 0.01844 -0.01218 0.00626 -1.23789 D25 -1.07199 -0.00003 0.01606 -0.01869 -0.00262 -1.07461 D26 3.02729 -0.00041 0.01146 -0.01549 -0.00402 3.02326 D27 0.93358 -0.00017 0.01690 -0.01852 -0.00162 0.93196 D28 0.92404 0.00020 0.01857 -0.02028 -0.00170 0.92234 D29 -1.25986 -0.00018 0.01397 -0.01708 -0.00311 -1.26297 D30 2.92961 0.00005 0.01941 -0.02011 -0.00070 2.92891 D31 0.96447 0.00057 0.01070 -0.01604 -0.00534 0.95914 D32 -1.13100 0.00060 0.01074 -0.01570 -0.00497 -1.13596 D33 3.05111 0.00055 0.01005 -0.01516 -0.00511 3.04600 D34 -1.20037 0.00008 0.00674 -0.01339 -0.00665 -1.20702 D35 2.98734 0.00012 0.00677 -0.01305 -0.00628 2.98106 D36 0.88627 0.00007 0.00609 -0.01251 -0.00642 0.87984 D37 3.11793 -0.00078 0.00638 -0.01631 -0.00993 3.10799 D38 1.02246 -0.00074 0.00641 -0.01597 -0.00956 1.01290 D39 -1.07862 -0.00079 0.00573 -0.01543 -0.00971 -1.08833 D40 -1.07045 0.00069 0.01473 -0.00945 0.00528 -1.06517 D41 0.97476 0.00014 0.01612 -0.01106 0.00506 0.97981 D42 3.01059 0.00031 0.01819 -0.01135 0.00684 3.01742 D43 -1.83947 0.00077 0.01365 0.06578 0.07944 -1.76004 Item Value Threshold Converged? Maximum Force 0.003386 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.170395 0.001800 NO RMS Displacement 0.039312 0.001200 NO Predicted change in Energy=-1.946441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.588824 -1.798131 1.000715 2 6 0 2.517723 -0.868659 0.435739 3 1 0 2.729952 -0.038664 1.107144 4 1 0 3.271569 -0.881049 -0.349293 5 6 0 1.131850 -0.726961 -0.171652 6 1 0 0.951317 -1.568486 -0.844818 7 6 0 0.044246 -0.680384 0.898100 8 1 0 0.242220 0.144316 1.582812 9 1 0 0.112011 -1.595290 1.490604 10 6 0 -1.394060 -0.569561 0.411199 11 1 0 -2.059033 -0.652928 1.271963 12 6 0 -1.800854 -1.542084 -0.674066 13 1 0 -1.598267 -2.561361 -0.347294 14 1 0 -1.247939 -1.354804 -1.592807 15 1 0 -2.863873 -1.455520 -0.890100 16 8 0 1.054530 0.366474 -1.079666 17 8 0 1.331028 1.575424 -0.385172 18 1 0 0.447363 1.937157 -0.243259 19 8 0 -1.663392 0.758056 -0.147796 20 8 0 -1.505104 1.712926 0.716132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090033 0.000000 3 H 1.768324 1.088448 0.000000 4 H 1.769097 1.088445 1.767532 0.000000 5 C 2.155139 1.519752 2.159399 2.152602 0.000000 6 H 2.477935 2.140844 3.051894 2.470159 1.092661 7 C 2.781145 2.523354 2.769210 3.465815 1.526245 8 H 3.101369 2.742228 2.539400 3.736490 2.151444 9 H 2.532931 2.725470 3.069812 3.725342 2.134752 10 C 4.209546 3.923278 4.215882 4.737453 2.597059 11 H 4.794543 4.657522 4.831031 5.576363 3.503033 12 C 4.705287 4.509465 5.095212 5.125614 3.085060 13 H 4.464457 4.518822 5.216596 5.151578 3.293845 14 H 4.652273 4.304829 4.984534 4.711340 2.842053 15 H 5.781390 5.573494 6.106337 6.185964 4.124654 16 O 3.371581 2.441914 2.784477 2.646700 1.423400 17 O 3.857928 2.838253 2.605623 3.130694 2.320827 18 H 4.481707 3.552469 3.307214 3.991198 2.751576 19 O 5.092594 4.524206 4.638007 5.203951 3.165316 20 O 5.400811 4.788146 4.599637 5.538993 3.700640 6 7 8 9 10 6 H 0.000000 7 C 2.156215 0.000000 8 H 3.054488 1.090025 0.000000 9 H 2.481803 1.092111 1.746908 0.000000 10 C 2.841869 1.522523 2.135347 2.117896 0.000000 11 H 3.792257 2.136424 2.455197 2.376822 1.090896 12 C 2.757589 2.572669 3.480171 2.889235 1.512971 13 H 2.780954 2.790507 3.799130 2.690021 2.141093 14 H 2.332782 2.886036 3.814773 3.378568 2.157313 15 H 3.817131 3.500807 4.280489 3.813552 2.153753 16 O 1.951890 2.455228 2.792488 3.367959 3.015697 17 O 3.199941 2.896768 2.665808 3.880460 3.558268 18 H 3.592405 2.883873 2.567274 3.949294 3.178488 19 O 3.568660 2.465570 2.646325 3.372633 1.465464 20 O 4.386141 2.856839 2.502961 3.762867 2.305442 11 12 13 14 15 11 H 0.000000 12 C 2.155060 0.000000 13 H 2.544880 1.089380 0.000000 14 H 3.058988 1.088519 1.769128 0.000000 15 H 2.442629 1.088198 1.766149 1.764989 0.000000 16 O 4.032817 3.458369 4.018198 2.920184 4.325446 17 O 4.382255 4.428430 5.069043 4.086036 5.199882 18 H 3.909790 4.164755 4.942883 3.941109 4.784657 19 O 2.040373 2.363578 3.326045 2.593229 2.625279 20 O 2.492600 3.551789 4.405575 3.848156 3.803326 16 17 18 19 20 16 O 0.000000 17 O 1.421384 0.000000 18 H 1.880232 0.965326 0.000000 19 O 2.899796 3.113035 2.419644 0.000000 20 O 3.404343 3.045558 2.186970 1.297383 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 2.669405 -1.616749 1.092586 2 6 0 2.560030 -0.702307 0.509487 3 1 0 2.706466 0.149440 1.171152 4 1 0 3.333820 -0.683913 -0.255774 5 6 0 1.184840 -0.650946 -0.135385 6 1 0 1.070744 -1.512397 -0.797798 7 6 0 0.068475 -0.649861 0.905361 8 1 0 0.200637 0.195994 1.580060 9 1 0 0.172958 -1.549506 1.515630 10 6 0 -1.360455 -0.630381 0.380140 11 1 0 -2.042054 -0.737980 1.225065 12 6 0 -1.681955 -1.642416 -0.697590 13 1 0 -1.429909 -2.642792 -0.347634 14 1 0 -1.116622 -1.438522 -1.605169 15 1 0 -2.742111 -1.621019 -0.942098 16 8 0 1.068909 0.421194 -1.064440 17 8 0 1.257128 1.655305 -0.384825 18 1 0 0.350720 1.967599 -0.271908 19 8 0 -1.690673 0.670120 -0.209127 20 8 0 -1.610323 1.646545 0.641368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1469594 1.3076609 1.0134230 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 516.2076772922 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 = 516.1946995836 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.003359 -0.003741 -0.007025 Ang= 0.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866504641 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0057 = 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 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 -0.000087926 -0.000172715 0.000077126 2 6 -0.000400486 0.000256854 0.000058611 3 1 0.000007039 0.000137763 0.000021376 4 1 -0.000083271 0.000004198 -0.000156101 5 6 0.000171542 -0.000373401 -0.000068029 6 1 -0.000127470 -0.000082411 -0.000161411 7 6 0.000264167 0.000188751 0.000054074 8 1 -0.000149446 0.000221269 0.000325872 9 1 0.000023091 -0.000010835 -0.000024851 10 6 -0.000022894 -0.000483178 0.000718146 11 1 0.000049402 0.000125099 0.000085980 12 6 0.000056477 0.000583757 -0.000165123 13 1 0.000118748 0.000007001 0.000196583 14 1 0.000261810 0.000097740 -0.000054354 15 1 -0.000120820 0.000035960 0.000098396 16 8 -0.000596544 -0.000137396 -0.000408101 17 8 0.001522974 -0.000029561 0.000612781 18 1 -0.000819237 0.000505969 -0.000338318 19 8 -0.000560891 -0.001150994 -0.002418495 20 8 0.000493736 0.000276129 0.001545838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002418495 RMS 0.000526252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002492814 RMS 0.000391074 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 3 2 4 5 6 DE= -1.45D-04 DEPred=-1.95D-04 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.1213D-01 4.4372D-01 Trust test= 7.45D-01 RLast= 1.48D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 0 -1 1 0 Eigenvalues --- 0.00288 0.00386 0.00411 0.00456 0.00659 Eigenvalues --- 0.01600 0.02042 0.03756 0.03898 0.04333 Eigenvalues --- 0.04642 0.04774 0.05082 0.05624 0.05643 Eigenvalues --- 0.05682 0.05754 0.07519 0.08095 0.09007 Eigenvalues --- 0.12639 0.15725 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16098 0.16663 0.17273 0.19347 Eigenvalues --- 0.20509 0.21613 0.23248 0.27670 0.28357 Eigenvalues --- 0.29043 0.29837 0.30372 0.31066 0.33872 Eigenvalues --- 0.33910 0.34066 0.34154 0.34174 0.34255 Eigenvalues --- 0.34282 0.34305 0.34349 0.34556 0.35927 Eigenvalues --- 0.38182 0.43420 0.51171 0.59739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.13877727D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47174 0.23032 0.29793 Iteration 1 RMS(Cart)= 0.01276807 RMS(Int)= 0.00018751 Iteration 2 RMS(Cart)= 0.00020699 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 0.00018 -0.00051 0.00100 0.00049 2.06036 R2 2.05687 0.00012 -0.00071 0.00110 0.00039 2.05726 R3 2.05686 0.00006 -0.00070 0.00098 0.00028 2.05715 R4 2.87192 -0.00054 -0.00268 0.00178 -0.00090 2.87102 R5 2.06483 0.00018 -0.00044 0.00089 0.00045 2.06528 R6 2.88419 -0.00004 -0.00220 0.00183 -0.00036 2.88382 R7 2.68984 0.00034 0.00018 0.00041 0.00060 2.69043 R8 2.05985 0.00034 -0.00074 0.00143 0.00068 2.06053 R9 2.06379 0.00000 -0.00055 0.00081 0.00026 2.06406 R10 2.87715 -0.00030 -0.00239 0.00165 -0.00074 2.87641 R11 2.06149 0.00003 -0.00090 0.00108 0.00018 2.06167 R12 2.85910 -0.00060 -0.00236 0.00133 -0.00103 2.85807 R13 2.76932 -0.00045 0.00036 -0.00026 0.00010 2.76942 R14 2.05863 0.00007 -0.00062 0.00094 0.00033 2.05896 R15 2.05700 0.00020 -0.00059 0.00109 0.00050 2.05750 R16 2.05640 0.00010 -0.00064 0.00101 0.00037 2.05676 R17 2.68603 0.00068 0.00260 -0.00026 0.00234 2.68836 R18 1.82420 0.00089 0.00024 0.00121 0.00144 1.82565 R19 2.45170 0.00129 0.00076 0.00149 0.00225 2.45394 A1 1.89419 0.00009 0.00084 -0.00028 0.00056 1.89475 A2 1.89541 0.00014 0.00064 -0.00024 0.00040 1.89582 A3 1.92425 -0.00009 -0.00016 -0.00010 -0.00026 1.92399 A4 1.89498 0.00010 0.00063 -0.00037 0.00026 1.89523 A5 1.93183 0.00001 -0.00079 0.00091 0.00012 1.93194 A6 1.92238 -0.00022 -0.00109 0.00006 -0.00104 1.92134 A7 1.90190 0.00027 0.00068 0.00064 0.00133 1.90323 A8 1.95255 -0.00028 -0.00069 0.00006 -0.00063 1.95192 A9 1.95639 -0.00044 -0.00139 0.00010 -0.00129 1.95510 A10 1.91514 -0.00019 0.00049 0.00003 0.00052 1.91566 A11 1.76160 -0.00004 -0.00017 -0.00012 -0.00029 1.76131 A12 1.96597 0.00070 0.00118 -0.00068 0.00051 1.96648 A13 1.91128 0.00042 0.00137 0.00074 0.00212 1.91340 A14 1.88649 0.00009 -0.00169 0.00123 -0.00046 1.88604 A15 2.03897 -0.00064 -0.00005 -0.00208 -0.00212 2.03685 A16 1.85642 -0.00011 0.00107 -0.00050 0.00056 1.85699 A17 1.89377 0.00019 0.00181 -0.00104 0.00077 1.89454 A18 1.86826 0.00008 -0.00253 0.00179 -0.00073 1.86753 A19 1.89436 -0.00003 0.00062 0.00038 0.00100 1.89536 A20 2.02262 -0.00010 -0.00057 0.00011 -0.00046 2.02215 A21 1.94072 0.00009 0.00141 -0.00270 -0.00129 1.93943 A22 1.93154 0.00025 0.00119 0.00114 0.00233 1.93387 A23 1.83193 0.00005 -0.00102 0.00177 0.00075 1.83268 A24 1.83309 -0.00024 -0.00172 -0.00058 -0.00230 1.83079 A25 1.91374 -0.00028 -0.00079 -0.00044 -0.00122 1.91252 A26 1.93720 -0.00018 0.00017 -0.00043 -0.00025 1.93695 A27 1.93256 -0.00004 -0.00092 0.00076 -0.00016 1.93239 A28 1.89620 0.00017 0.00047 -0.00021 0.00025 1.89646 A29 1.89193 0.00015 0.00049 -0.00003 0.00046 1.89239 A30 1.89120 0.00019 0.00062 0.00035 0.00097 1.89218 A31 1.90829 0.00001 -0.00220 -0.00044 -0.00263 1.90565 A32 1.78491 -0.00016 -0.00426 0.00019 -0.00407 1.78084 A33 1.97180 -0.00249 -0.00545 -0.00099 -0.00643 1.96536 D1 -1.05301 0.00005 -0.00210 -0.00023 -0.00233 -1.05533 D2 1.06775 -0.00019 -0.00146 0.00029 -0.00117 1.06658 D3 -2.98775 0.00017 -0.00155 -0.00050 -0.00205 -2.98980 D4 3.13419 0.00000 -0.00253 -0.00040 -0.00293 3.13127 D5 -1.02823 -0.00024 -0.00189 0.00012 -0.00177 -1.03001 D6 1.19945 0.00012 -0.00198 -0.00067 -0.00265 1.19680 D7 1.03845 0.00002 -0.00210 -0.00056 -0.00265 1.03580 D8 -3.12398 -0.00022 -0.00146 -0.00004 -0.00150 -3.12548 D9 -0.89630 0.00014 -0.00155 -0.00082 -0.00238 -0.89867 D10 1.00282 0.00003 0.01448 -0.00225 0.01223 1.01505 D11 -1.01266 -0.00011 0.01341 -0.00273 0.01069 -1.00197 D12 -3.11943 0.00015 0.01807 -0.00463 0.01344 -3.10599 D13 3.11593 0.00007 0.01523 -0.00138 0.01385 3.12978 D14 1.10045 -0.00008 0.01416 -0.00185 0.01231 1.11275 D15 -1.00632 0.00018 0.01881 -0.00375 0.01506 -0.99126 D16 -1.21973 0.00029 0.01596 -0.00188 0.01409 -1.20564 D17 3.04797 0.00015 0.01489 -0.00235 0.01254 3.06052 D18 0.94121 0.00041 0.01955 -0.00425 0.01530 0.95650 D19 -1.07244 0.00045 0.00339 0.00479 0.00817 -1.06426 D20 -3.09409 0.00033 0.00326 0.00407 0.00733 -3.08676 D21 1.14807 0.00028 0.00228 0.00439 0.00667 1.15474 D22 3.03872 -0.00013 0.00650 -0.00529 0.00121 3.03993 D23 0.85341 -0.00036 0.00481 -0.00722 -0.00241 0.85101 D24 -1.23789 -0.00004 0.00641 -0.00442 0.00199 -1.23591 D25 -1.07461 0.00011 0.00985 -0.00672 0.00312 -1.07149 D26 3.02326 -0.00013 0.00816 -0.00866 -0.00049 3.02277 D27 0.93196 0.00020 0.00976 -0.00586 0.00390 0.93586 D28 0.92234 0.00012 0.01069 -0.00690 0.00378 0.92612 D29 -1.26297 -0.00012 0.00900 -0.00884 0.00017 -1.26280 D30 2.92891 0.00020 0.01060 -0.00604 0.00456 2.93347 D31 0.95914 0.00005 0.00846 -0.00472 0.00374 0.96288 D32 -1.13596 0.00014 0.00828 -0.00390 0.00438 -1.13158 D33 3.04600 0.00004 0.00800 -0.00457 0.00343 3.04943 D34 -1.20702 -0.00004 0.00706 -0.00629 0.00078 -1.20625 D35 2.98106 0.00005 0.00688 -0.00547 0.00141 2.98248 D36 0.87984 -0.00005 0.00660 -0.00613 0.00047 0.88031 D37 3.10799 -0.00008 0.00861 -0.00855 0.00006 3.10806 D38 1.01290 0.00001 0.00843 -0.00773 0.00070 1.01360 D39 -1.08833 -0.00009 0.00815 -0.00839 -0.00025 -1.08858 D40 -1.06517 -0.00003 0.00497 0.00145 0.00642 -1.05875 D41 0.97981 0.00001 0.00582 0.00157 0.00739 0.98720 D42 3.01742 0.00021 0.00597 0.00337 0.00933 3.02676 D43 -1.76004 -0.00088 -0.03477 -0.01215 -0.04692 -1.80696 Item Value Threshold Converged? Maximum Force 0.002493 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.059794 0.001800 NO RMS Displacement 0.012847 0.001200 NO Predicted change in Energy=-4.994671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.579018 -1.806011 0.992360 2 6 0 2.512141 -0.872987 0.432239 3 1 0 2.729936 -0.047156 1.107320 4 1 0 3.264090 -0.885370 -0.354819 5 6 0 1.126602 -0.721113 -0.172258 6 1 0 0.940411 -1.556582 -0.851780 7 6 0 0.041394 -0.676284 0.899726 8 1 0 0.235822 0.150562 1.583441 9 1 0 0.113518 -1.590486 1.493059 10 6 0 -1.397145 -0.574002 0.412873 11 1 0 -2.062434 -0.656268 1.273619 12 6 0 -1.797785 -1.549908 -0.670885 13 1 0 -1.592345 -2.567489 -0.340054 14 1 0 -1.242268 -1.363097 -1.588465 15 1 0 -2.860757 -1.467290 -0.889660 16 8 0 1.054654 0.379645 -1.072324 17 8 0 1.349169 1.579833 -0.367583 18 1 0 0.471817 1.968798 -0.256732 19 8 0 -1.670372 0.750094 -0.152681 20 8 0 -1.505354 1.705580 0.711092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090294 0.000000 3 H 1.769057 1.088653 0.000000 4 H 1.769687 1.088595 1.767985 0.000000 5 C 2.154728 1.519277 2.159217 2.151548 0.000000 6 H 2.479537 2.141575 3.052678 2.469206 1.092898 7 C 2.779281 2.522266 2.768963 3.464587 1.526053 8 H 3.109361 2.748554 2.546839 3.741712 2.153088 9 H 2.525044 2.719106 3.062076 3.719939 2.134346 10 C 4.202800 3.920751 4.218131 4.734281 2.594865 11 H 4.790000 4.656354 4.833786 5.574599 3.502102 12 C 4.689178 4.500064 5.091222 5.115084 3.080190 13 H 4.444710 4.507170 5.208559 5.139523 3.290886 14 H 4.632393 4.291741 4.977687 4.696527 2.833607 15 H 5.766098 5.564948 6.104143 6.175632 4.119524 16 O 3.371009 2.440711 2.782010 2.645124 1.423715 17 O 3.850444 2.829938 2.594022 3.121588 2.319923 18 H 4.499969 3.565579 3.320213 3.994082 2.769748 19 O 5.089412 4.524372 4.646065 5.202356 3.160364 20 O 5.393744 4.781949 4.600735 5.531435 3.687321 6 7 8 9 10 6 H 0.000000 7 C 2.156602 0.000000 8 H 3.056319 1.090386 0.000000 9 H 2.486599 1.092251 1.747677 0.000000 10 C 2.833546 1.522131 2.135838 2.117108 0.000000 11 H 3.787475 2.136888 2.455390 2.378168 1.090991 12 C 2.744173 2.571502 3.479819 2.887452 1.512427 13 H 2.774644 2.789770 3.798661 2.687900 2.139858 14 H 2.311759 2.882810 3.812728 3.374263 2.156852 15 H 3.802405 3.500010 4.280475 3.812982 2.153303 16 O 1.952093 2.455741 2.788558 3.368731 3.021022 17 O 3.199786 2.899381 2.662491 3.878112 3.576361 18 H 3.605824 2.918753 2.597675 3.982293 3.226023 19 O 3.553263 2.464195 2.647099 3.371801 1.465515 20 O 4.366467 2.846276 2.492141 3.754499 2.301551 11 12 13 14 15 11 H 0.000000 12 C 2.156323 0.000000 13 H 2.545131 1.089553 0.000000 14 H 3.060034 1.088784 1.769645 0.000000 15 H 2.444351 1.088392 1.766740 1.765981 0.000000 16 O 4.036435 3.467094 4.028452 2.929061 4.333010 17 O 4.396900 4.448662 5.084638 4.106937 5.223122 18 H 3.956687 4.207601 4.984537 3.976572 4.828390 19 O 2.041054 2.361097 3.323786 2.590429 2.622393 20 O 2.491003 3.548743 4.401316 3.843690 3.803502 16 17 18 19 20 16 O 0.000000 17 O 1.422621 0.000000 18 H 1.878909 0.966090 0.000000 19 O 2.899783 3.138833 2.466787 0.000000 20 O 3.390032 3.054121 2.217018 1.298572 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 2.645806 -1.649593 1.080772 2 6 0 2.548407 -0.730224 0.502832 3 1 0 2.708622 0.116170 1.168500 4 1 0 3.320094 -0.718841 -0.264898 5 6 0 1.173178 -0.655930 -0.138593 6 1 0 1.045099 -1.510481 -0.807743 7 6 0 0.059827 -0.646480 0.905053 8 1 0 0.196437 0.199930 1.578751 9 1 0 0.160700 -1.546254 1.515989 10 6 0 -1.368959 -0.622369 0.380769 11 1 0 -2.051444 -0.722849 1.225978 12 6 0 -1.693976 -1.634232 -0.695304 13 1 0 -1.448235 -2.635049 -0.341606 14 1 0 -1.124681 -1.435622 -1.601896 15 1 0 -2.753710 -1.607080 -0.941927 16 8 0 1.071371 0.425144 -1.059397 17 8 0 1.289354 1.649623 -0.368755 18 1 0 0.391682 1.997152 -0.286667 19 8 0 -1.691138 0.677416 -0.214625 20 8 0 -1.594740 1.653809 0.636052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475385 1.3086472 1.0118909 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 516.1089573697 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 = 516.0959900179 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000995 0.000437 0.004209 Ang= -0.50 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866551981 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0058 = 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 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 -0.000036398 -0.000000905 -0.000018128 2 6 -0.000079011 0.000025760 -0.000001541 3 1 -0.000039181 -0.000039310 -0.000049269 4 1 -0.000026491 -0.000003236 -0.000004340 5 6 0.000067684 -0.000054826 0.000059405 6 1 0.000029562 0.000013336 0.000051270 7 6 0.000152075 -0.000079821 0.000111371 8 1 -0.000062837 -0.000009093 -0.000027797 9 1 0.000041540 0.000034422 -0.000029958 10 6 -0.000002267 -0.000009974 -0.000038499 11 1 0.000020534 0.000044139 -0.000080113 12 6 -0.000067063 0.000018834 -0.000007223 13 1 0.000024602 0.000002115 -0.000002834 14 1 0.000007518 0.000050961 0.000063765 15 1 0.000029636 -0.000014072 0.000050845 16 8 -0.000090913 -0.000107541 -0.000151084 17 8 0.000052071 0.000189893 0.000166913 18 1 -0.000114196 -0.000090576 -0.000010069 19 8 -0.000014739 -0.000246603 -0.000347477 20 8 0.000107876 0.000276497 0.000264765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347477 RMS 0.000098063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393352 RMS 0.000096128 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 3 2 4 5 6 7 DE= -4.73D-05 DEPred=-4.99D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 3.5676D-01 1.9978D-01 Trust test= 9.48D-01 RLast= 6.66D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00307 0.00386 0.00412 0.00451 0.00660 Eigenvalues --- 0.01649 0.02060 0.03797 0.03876 0.04374 Eigenvalues --- 0.04661 0.04772 0.05107 0.05626 0.05647 Eigenvalues --- 0.05688 0.05763 0.07524 0.08122 0.08982 Eigenvalues --- 0.12613 0.15793 0.15995 0.16000 0.16001 Eigenvalues --- 0.16027 0.16050 0.16682 0.17379 0.19396 Eigenvalues --- 0.20508 0.21495 0.23610 0.26865 0.29031 Eigenvalues --- 0.29260 0.29871 0.30459 0.30760 0.33874 Eigenvalues --- 0.33926 0.34060 0.34138 0.34179 0.34259 Eigenvalues --- 0.34276 0.34306 0.34347 0.34752 0.35495 Eigenvalues --- 0.37792 0.42885 0.50867 0.58975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.94859384D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92273 0.06551 -0.05282 0.06458 Iteration 1 RMS(Cart)= 0.00421684 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000910 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 2.06036 -0.00001 -0.00009 0.00009 0.00001 2.06036 R2 2.05726 -0.00007 -0.00009 -0.00008 -0.00017 2.05709 R3 2.05715 -0.00002 -0.00010 0.00007 -0.00003 2.05712 R4 2.87102 -0.00019 -0.00031 -0.00038 -0.00069 2.87032 R5 2.06528 -0.00005 -0.00008 -0.00001 -0.00009 2.06519 R6 2.88382 -0.00020 -0.00038 0.00002 -0.00036 2.88346 R7 2.69043 0.00000 -0.00012 0.00035 0.00023 2.69067 R8 2.06053 -0.00004 -0.00011 0.00000 -0.00011 2.06042 R9 2.06406 -0.00004 -0.00007 -0.00005 -0.00012 2.06394 R10 2.87641 -0.00006 -0.00037 0.00041 0.00004 2.87645 R11 2.06167 -0.00008 -0.00011 -0.00010 -0.00022 2.06145 R12 2.85807 -0.00011 -0.00028 -0.00011 -0.00039 2.85768 R13 2.76942 0.00004 0.00002 0.00023 0.00025 2.76967 R14 2.05896 0.00000 -0.00009 0.00011 0.00002 2.05897 R15 2.05750 -0.00004 -0.00009 -0.00001 -0.00010 2.05741 R16 2.05676 -0.00004 -0.00009 0.00001 -0.00009 2.05667 R17 2.68836 0.00015 0.00016 0.00061 0.00076 2.68913 R18 1.82565 0.00007 -0.00005 0.00033 0.00028 1.82592 R19 2.45394 0.00039 0.00000 0.00084 0.00084 2.45478 A1 1.89475 0.00004 0.00008 0.00018 0.00026 1.89501 A2 1.89582 0.00003 0.00007 0.00009 0.00016 1.89598 A3 1.92399 -0.00005 -0.00002 -0.00025 -0.00027 1.92372 A4 1.89523 0.00003 0.00007 0.00016 0.00023 1.89546 A5 1.93194 -0.00003 -0.00009 -0.00011 -0.00020 1.93174 A6 1.92134 -0.00002 -0.00010 -0.00005 -0.00016 1.92119 A7 1.90323 -0.00008 0.00020 -0.00040 -0.00020 1.90302 A8 1.95192 0.00002 -0.00005 -0.00010 -0.00015 1.95177 A9 1.95510 0.00021 -0.00006 0.00032 0.00026 1.95536 A10 1.91566 0.00010 0.00035 -0.00018 0.00016 1.91582 A11 1.76131 0.00002 -0.00009 0.00064 0.00055 1.76186 A12 1.96648 -0.00027 -0.00031 -0.00023 -0.00055 1.96594 A13 1.91340 0.00009 -0.00008 0.00026 0.00018 1.91358 A14 1.88604 0.00007 0.00004 0.00031 0.00035 1.88639 A15 2.03685 -0.00027 -0.00010 -0.00091 -0.00101 2.03584 A16 1.85699 -0.00003 0.00020 0.00009 0.00030 1.85728 A17 1.89454 -0.00001 -0.00005 -0.00034 -0.00039 1.89415 A18 1.86753 0.00017 0.00002 0.00068 0.00071 1.86823 A19 1.89536 0.00001 0.00009 0.00022 0.00031 1.89567 A20 2.02215 0.00008 -0.00002 -0.00003 -0.00005 2.02210 A21 1.93943 -0.00012 -0.00001 0.00001 0.00000 1.93943 A22 1.93387 -0.00003 0.00013 -0.00004 0.00009 1.93396 A23 1.83268 0.00004 -0.00002 0.00000 -0.00002 1.83266 A24 1.83079 0.00002 -0.00017 -0.00017 -0.00035 1.83045 A25 1.91252 0.00001 -0.00007 0.00006 -0.00001 1.91251 A26 1.93695 -0.00010 0.00005 -0.00073 -0.00068 1.93627 A27 1.93239 -0.00001 -0.00012 0.00012 0.00000 1.93239 A28 1.89646 0.00003 0.00005 0.00010 0.00015 1.89660 A29 1.89239 0.00001 0.00006 0.00008 0.00013 1.89252 A30 1.89218 0.00006 0.00004 0.00039 0.00043 1.89261 A31 1.90565 -0.00016 -0.00066 0.00040 -0.00026 1.90540 A32 1.78084 -0.00022 -0.00094 0.00030 -0.00063 1.78021 A33 1.96536 -0.00006 -0.00059 0.00035 -0.00024 1.96512 D1 -1.05533 0.00000 -0.00022 -0.00021 -0.00042 -1.05575 D2 1.06658 0.00009 0.00032 -0.00078 -0.00046 1.06612 D3 -2.98980 -0.00009 -0.00019 -0.00091 -0.00110 -2.99090 D4 3.13127 0.00000 -0.00024 -0.00020 -0.00044 3.13083 D5 -1.03001 0.00009 0.00030 -0.00077 -0.00047 -1.03048 D6 1.19680 -0.00009 -0.00022 -0.00091 -0.00112 1.19568 D7 1.03580 0.00000 -0.00020 -0.00029 -0.00049 1.03530 D8 -3.12548 0.00009 0.00033 -0.00086 -0.00053 -3.12601 D9 -0.89867 -0.00009 -0.00018 -0.00100 -0.00118 -0.89985 D10 1.01505 0.00006 -0.00159 0.00245 0.00086 1.01591 D11 -1.00197 0.00001 -0.00181 0.00203 0.00022 -1.00175 D12 -3.10599 -0.00008 -0.00181 0.00151 -0.00030 -3.10628 D13 3.12978 0.00004 -0.00113 0.00175 0.00062 3.13040 D14 1.11275 -0.00001 -0.00135 0.00133 -0.00003 1.11273 D15 -0.99126 -0.00010 -0.00135 0.00081 -0.00054 -0.99180 D16 -1.20564 -0.00002 -0.00121 0.00229 0.00108 -1.20456 D17 3.06052 -0.00007 -0.00143 0.00187 0.00044 3.06096 D18 0.95650 -0.00016 -0.00143 0.00135 -0.00008 0.95643 D19 -1.06426 -0.00014 -0.00195 -0.00081 -0.00276 -1.06703 D20 -3.08676 -0.00015 -0.00211 -0.00082 -0.00294 -3.08969 D21 1.15474 -0.00016 -0.00233 -0.00088 -0.00320 1.15154 D22 3.03993 0.00008 0.00185 0.00369 0.00554 3.04548 D23 0.85101 0.00006 0.00163 0.00358 0.00520 0.85621 D24 -1.23591 0.00007 0.00188 0.00382 0.00570 -1.23021 D25 -1.07149 0.00000 0.00162 0.00307 0.00469 -1.06679 D26 3.02277 -0.00003 0.00139 0.00296 0.00436 3.02713 D27 0.93586 -0.00001 0.00165 0.00320 0.00485 0.94071 D28 0.92612 0.00004 0.00185 0.00336 0.00521 0.93133 D29 -1.26280 0.00001 0.00162 0.00325 0.00487 -1.25794 D30 2.93347 0.00003 0.00187 0.00349 0.00536 2.93883 D31 0.96288 0.00002 0.00100 -0.00339 -0.00239 0.96048 D32 -1.13158 0.00003 0.00095 -0.00309 -0.00214 -1.13372 D33 3.04943 0.00003 0.00094 -0.00318 -0.00223 3.04720 D34 -1.20625 -0.00002 0.00079 -0.00364 -0.00285 -1.20910 D35 2.98248 -0.00001 0.00074 -0.00333 -0.00260 2.97988 D36 0.88031 -0.00001 0.00073 -0.00343 -0.00269 0.87762 D37 3.10806 -0.00007 0.00084 -0.00353 -0.00269 3.10537 D38 1.01360 -0.00006 0.00079 -0.00322 -0.00243 1.01116 D39 -1.08858 -0.00006 0.00079 -0.00331 -0.00253 -1.09110 D40 -1.05875 0.00006 0.00112 0.00008 0.00120 -1.05755 D41 0.98720 0.00003 0.00121 0.00034 0.00155 0.98875 D42 3.02676 0.00003 0.00128 0.00022 0.00149 3.02825 D43 -1.80696 0.00008 0.00425 -0.00054 0.00372 -1.80324 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.017055 0.001800 NO RMS Displacement 0.004216 0.001200 NO Predicted change in Energy=-2.960460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.578298 -1.807165 0.990076 2 6 0 2.511961 -0.873285 0.431313 3 1 0 2.729902 -0.048430 1.107392 4 1 0 3.263683 -0.884900 -0.355951 5 6 0 1.126746 -0.720141 -0.172683 6 1 0 0.940573 -1.554426 -0.853588 7 6 0 0.041906 -0.677081 0.899474 8 1 0 0.235954 0.148947 1.584192 9 1 0 0.113855 -1.592091 1.491469 10 6 0 -1.396219 -0.573292 0.411655 11 1 0 -2.062249 -0.651248 1.272083 12 6 0 -1.798246 -1.551482 -0.669237 13 1 0 -1.592759 -2.568351 -0.336222 14 1 0 -1.243132 -1.366606 -1.587391 15 1 0 -2.861346 -1.468948 -0.887186 16 8 0 1.054335 0.382772 -1.070267 17 8 0 1.345129 1.581972 -0.361495 18 1 0 0.466040 1.966773 -0.248600 19 8 0 -1.666303 0.749572 -0.158611 20 8 0 -1.498016 1.707881 0.702067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090298 0.000000 3 H 1.769152 1.088563 0.000000 4 H 1.769779 1.088579 1.768044 0.000000 5 C 2.154213 1.518910 2.158680 2.151101 0.000000 6 H 2.478935 2.141071 3.052077 2.468350 1.092852 7 C 2.778233 2.521675 2.768349 3.463975 1.525860 8 H 3.109006 2.748508 2.546777 3.741676 2.153005 9 H 2.524110 2.718737 3.061717 3.719476 2.134396 10 C 4.201643 3.919727 4.217157 4.732971 2.593910 11 H 4.790652 4.656135 4.832724 5.574104 3.501682 12 C 4.687519 4.499895 5.091141 5.115233 3.081116 13 H 4.442543 4.506782 5.207632 5.139983 3.292162 14 H 4.630417 4.291767 4.978399 4.696794 2.834720 15 H 5.764393 5.564682 6.103956 6.175703 4.120207 16 O 3.370950 2.440717 2.781306 2.645460 1.423839 17 O 3.851454 2.831665 2.594887 3.125114 2.320143 18 H 4.498728 3.565670 3.320366 3.996294 2.767995 19 O 5.086553 4.521014 4.643941 5.197615 3.156164 20 O 5.390253 4.776572 4.596108 5.524101 3.681012 6 7 8 9 10 6 H 0.000000 7 C 2.156516 0.000000 8 H 3.056262 1.090328 0.000000 9 H 2.486800 1.092190 1.747775 0.000000 10 C 2.832678 1.522152 2.135524 2.117611 0.000000 11 H 3.788290 2.137048 2.453459 2.380912 1.090875 12 C 2.745018 2.571302 3.479565 2.885556 1.512220 13 H 2.777316 2.788544 3.796826 2.684413 2.139675 14 H 2.311344 2.882927 3.813599 3.372186 2.156147 15 H 3.803028 3.499726 4.280019 3.811166 2.153087 16 O 1.952595 2.455235 2.787575 3.368542 3.019166 17 O 3.200440 2.896852 2.658858 3.876104 3.571822 18 H 3.604169 2.913404 2.591632 3.977107 3.218055 19 O 3.547845 2.464317 2.648904 3.372700 1.465646 20 O 4.359980 2.845764 2.493004 3.756473 2.301836 11 12 13 14 15 11 H 0.000000 12 C 2.156117 0.000000 13 H 2.546046 1.089562 0.000000 14 H 3.059294 1.088732 1.769704 0.000000 15 H 2.443282 1.088345 1.766794 1.766176 0.000000 16 O 4.033471 3.469781 4.031756 2.933615 4.335313 17 O 4.389313 4.449051 5.084979 4.110479 5.222920 18 H 3.944458 4.205003 4.981333 3.978071 4.825294 19 O 2.041067 2.360720 3.323487 2.588184 2.623124 20 O 2.491739 3.548811 4.401498 3.841752 3.804817 16 17 18 19 20 16 O 0.000000 17 O 1.423025 0.000000 18 H 1.878905 0.966237 0.000000 19 O 2.892668 3.130938 2.456942 0.000000 20 O 3.378102 3.038172 2.197341 1.299016 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 2.644944 -1.655252 1.072212 2 6 0 2.547791 -0.734239 0.496845 3 1 0 2.710304 0.110300 1.164162 4 1 0 3.317733 -0.722002 -0.272599 5 6 0 1.171639 -0.656585 -0.141324 6 1 0 1.041410 -1.509101 -0.812579 7 6 0 0.060782 -0.648957 0.904711 8 1 0 0.199174 0.195745 1.580093 9 1 0 0.161856 -1.550348 1.513116 10 6 0 -1.368634 -0.621347 0.382261 11 1 0 -2.050505 -0.717838 1.228281 12 6 0 -1.698088 -1.633990 -0.691435 13 1 0 -1.452682 -2.634696 -0.337161 14 1 0 -1.130664 -1.436886 -1.599464 15 1 0 -2.758418 -1.605598 -0.935135 16 8 0 1.068478 0.427784 -1.058286 17 8 0 1.285247 1.650172 -0.362743 18 1 0 0.386494 1.994280 -0.276446 19 8 0 -1.687385 0.678266 -0.215668 20 8 0 -1.585163 1.656541 0.632843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475436 1.3126759 1.0129626 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 516.3357100449 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 = 516.3227433170 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000393 -0.000591 0.000537 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.866554302 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0058 = 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 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 0.000001152 0.000007542 -0.000007415 2 6 0.000028472 0.000005714 -0.000014655 3 1 0.000003639 -0.000004490 -0.000003414 4 1 0.000008113 -0.000003832 0.000013463 5 6 0.000011703 0.000023751 0.000011694 6 1 -0.000007804 0.000027112 -0.000005878 7 6 -0.000006895 -0.000003728 0.000054622 8 1 0.000007100 -0.000012619 -0.000012868 9 1 -0.000019478 0.000014658 -0.000018404 10 6 -0.000013104 0.000042000 -0.000006386 11 1 -0.000006758 0.000029109 -0.000006500 12 6 -0.000039947 -0.000035022 -0.000010708 13 1 0.000012597 0.000007462 -0.000019642 14 1 -0.000008448 0.000007235 -0.000000621 15 1 0.000016824 -0.000016390 0.000002843 16 8 0.000038549 0.000020205 0.000026671 17 8 0.000030608 -0.000073627 -0.000040036 18 1 -0.000008713 0.000009732 -0.000002633 19 8 -0.000037243 -0.000019867 0.000056257 20 8 -0.000010369 -0.000024944 -0.000016392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073627 RMS 0.000022848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117929 RMS 0.000031699 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 3 2 4 5 6 7 8 DE= -2.32D-06 DEPred=-2.96D-06 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 3.5676D-01 5.6324D-02 Trust test= 7.84D-01 RLast= 1.88D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00326 0.00385 0.00392 0.00424 0.00658 Eigenvalues --- 0.01644 0.02029 0.03791 0.03885 0.04484 Eigenvalues --- 0.04668 0.04794 0.05355 0.05627 0.05649 Eigenvalues --- 0.05689 0.05759 0.07524 0.08131 0.08969 Eigenvalues --- 0.12609 0.15687 0.15980 0.16000 0.16001 Eigenvalues --- 0.16006 0.16149 0.16576 0.17368 0.19396 Eigenvalues --- 0.20503 0.21529 0.24864 0.27282 0.29070 Eigenvalues --- 0.29671 0.30236 0.30824 0.33500 0.33881 Eigenvalues --- 0.33927 0.34060 0.34162 0.34188 0.34262 Eigenvalues --- 0.34277 0.34346 0.34412 0.35038 0.36001 Eigenvalues --- 0.38323 0.43540 0.50737 0.58849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.90949690D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81205 0.19643 -0.00051 -0.00589 -0.00208 Iteration 1 RMS(Cart)= 0.00136055 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06036 -0.00001 0.00001 -0.00003 -0.00002 2.06035 R2 2.05709 0.00000 0.00004 -0.00006 -0.00001 2.05707 R3 2.05712 0.00000 0.00002 -0.00002 0.00000 2.05712 R4 2.87032 0.00003 0.00015 -0.00008 0.00007 2.87039 R5 2.06519 -0.00002 0.00003 -0.00007 -0.00004 2.06515 R6 2.88346 0.00009 0.00008 0.00010 0.00019 2.88364 R7 2.69067 -0.00003 -0.00005 -0.00004 -0.00008 2.69058 R8 2.06042 -0.00002 0.00004 -0.00006 -0.00002 2.06040 R9 2.06394 -0.00002 0.00003 -0.00009 -0.00006 2.06388 R10 2.87645 0.00008 0.00001 0.00019 0.00020 2.87665 R11 2.06145 0.00000 0.00005 -0.00006 -0.00001 2.06144 R12 2.85768 0.00005 0.00009 0.00004 0.00013 2.85781 R13 2.76967 -0.00005 -0.00005 -0.00010 -0.00015 2.76952 R14 2.05897 -0.00001 0.00001 -0.00002 -0.00001 2.05896 R15 2.05741 0.00000 0.00003 -0.00003 0.00000 2.05740 R16 2.05667 -0.00002 0.00003 -0.00007 -0.00004 2.05663 R17 2.68913 -0.00007 -0.00015 -0.00005 -0.00020 2.68893 R18 1.82592 0.00001 -0.00004 0.00007 0.00002 1.82595 R19 2.45478 -0.00003 -0.00014 0.00014 -0.00001 2.45478 A1 1.89501 0.00000 -0.00005 0.00005 -0.00001 1.89500 A2 1.89598 -0.00001 -0.00003 -0.00002 -0.00005 1.89592 A3 1.92372 0.00000 0.00005 -0.00011 -0.00006 1.92365 A4 1.89546 -0.00001 -0.00005 0.00002 -0.00003 1.89543 A5 1.93174 0.00000 0.00005 -0.00002 0.00003 1.93177 A6 1.92119 0.00002 0.00003 0.00008 0.00011 1.92130 A7 1.90302 0.00002 0.00005 -0.00008 -0.00003 1.90300 A8 1.95177 0.00001 0.00003 0.00008 0.00011 1.95188 A9 1.95536 -0.00007 -0.00004 0.00000 -0.00004 1.95532 A10 1.91582 -0.00003 -0.00002 -0.00006 -0.00008 1.91575 A11 1.76186 -0.00001 -0.00011 -0.00012 -0.00023 1.76163 A12 1.96594 0.00009 0.00008 0.00013 0.00021 1.96614 A13 1.91358 -0.00003 -0.00003 0.00008 0.00005 1.91363 A14 1.88639 -0.00003 -0.00004 -0.00010 -0.00014 1.88625 A15 2.03584 0.00012 0.00016 0.00010 0.00026 2.03610 A16 1.85728 0.00002 -0.00006 0.00004 -0.00002 1.85726 A17 1.89415 -0.00001 0.00005 -0.00002 0.00003 1.89418 A18 1.86823 -0.00006 -0.00010 -0.00011 -0.00021 1.86802 A19 1.89567 -0.00001 -0.00005 -0.00007 -0.00012 1.89555 A20 2.02210 -0.00003 0.00001 0.00004 0.00005 2.02215 A21 1.93943 0.00007 -0.00004 0.00019 0.00015 1.93958 A22 1.93396 0.00002 0.00000 0.00006 0.00006 1.93402 A23 1.83266 -0.00003 0.00003 -0.00028 -0.00025 1.83241 A24 1.83045 -0.00001 0.00006 0.00002 0.00008 1.83053 A25 1.91251 0.00001 0.00000 0.00008 0.00008 1.91258 A26 1.93627 -0.00001 0.00012 -0.00026 -0.00013 1.93614 A27 1.93239 0.00002 0.00001 0.00010 0.00011 1.93251 A28 1.89660 -0.00001 -0.00003 -0.00003 -0.00006 1.89654 A29 1.89252 -0.00001 -0.00003 0.00004 0.00001 1.89254 A30 1.89261 -0.00001 -0.00008 0.00007 -0.00001 1.89260 A31 1.90540 0.00000 0.00003 -0.00008 -0.00006 1.90534 A32 1.78021 0.00001 0.00010 -0.00022 -0.00012 1.78009 A33 1.96512 -0.00001 0.00003 -0.00011 -0.00007 1.96505 D1 -1.05575 -0.00001 0.00008 -0.00011 -0.00004 -1.05579 D2 1.06612 -0.00003 0.00011 -0.00018 -0.00007 1.06605 D3 -2.99090 0.00004 0.00020 0.00007 0.00027 -2.99063 D4 3.13083 0.00000 0.00008 -0.00009 -0.00001 3.13082 D5 -1.03048 -0.00003 0.00011 -0.00016 -0.00005 -1.03053 D6 1.19568 0.00004 0.00020 0.00009 0.00030 1.19598 D7 1.03530 -0.00001 0.00009 -0.00015 -0.00007 1.03524 D8 -3.12601 -0.00003 0.00012 -0.00022 -0.00010 -3.12611 D9 -0.89985 0.00003 0.00021 0.00003 0.00024 -0.89961 D10 1.01591 -0.00002 -0.00032 0.00060 0.00028 1.01620 D11 -1.00175 0.00000 -0.00021 0.00057 0.00036 -1.00139 D12 -3.10628 0.00003 -0.00015 0.00072 0.00056 -3.10572 D13 3.13040 -0.00001 -0.00024 0.00052 0.00027 3.13067 D14 1.11273 0.00000 -0.00013 0.00048 0.00035 1.11308 D15 -0.99180 0.00003 -0.00008 0.00063 0.00055 -0.99125 D16 -1.20456 0.00000 -0.00034 0.00042 0.00007 -1.20449 D17 3.06096 0.00002 -0.00023 0.00038 0.00015 3.06111 D18 0.95643 0.00005 -0.00018 0.00053 0.00035 0.95678 D19 -1.06703 0.00002 0.00048 -0.00073 -0.00025 -1.06728 D20 -3.08969 0.00003 0.00050 -0.00058 -0.00008 -3.08978 D21 1.15154 0.00004 0.00055 -0.00050 0.00004 1.15158 D22 3.04548 -0.00002 -0.00105 -0.00037 -0.00143 3.04405 D23 0.85621 -0.00002 -0.00102 -0.00043 -0.00145 0.85476 D24 -1.23021 -0.00003 -0.00107 -0.00064 -0.00171 -1.23192 D25 -1.06679 0.00001 -0.00094 -0.00021 -0.00114 -1.06793 D26 3.02713 0.00001 -0.00090 -0.00027 -0.00116 3.02596 D27 0.94071 0.00000 -0.00095 -0.00047 -0.00143 0.93928 D28 0.93133 -0.00001 -0.00103 -0.00023 -0.00126 0.93007 D29 -1.25794 -0.00001 -0.00099 -0.00029 -0.00128 -1.25922 D30 2.93883 -0.00002 -0.00105 -0.00050 -0.00154 2.93728 D31 0.96048 -0.00004 0.00040 -0.00262 -0.00222 0.95827 D32 -1.13372 -0.00003 0.00036 -0.00246 -0.00210 -1.13583 D33 3.04720 -0.00003 0.00037 -0.00245 -0.00208 3.04512 D34 -1.20910 -0.00002 0.00046 -0.00261 -0.00215 -1.21124 D35 2.97988 -0.00001 0.00043 -0.00246 -0.00203 2.97785 D36 0.87762 -0.00001 0.00044 -0.00245 -0.00201 0.87561 D37 3.10537 0.00002 0.00040 -0.00233 -0.00193 3.10344 D38 1.01116 0.00002 0.00036 -0.00217 -0.00181 1.00935 D39 -1.09110 0.00002 0.00037 -0.00216 -0.00179 -1.09289 D40 -1.05755 -0.00001 -0.00018 0.00104 0.00085 -1.05670 D41 0.98875 -0.00001 -0.00025 0.00089 0.00065 0.98940 D42 3.02825 0.00000 -0.00021 0.00085 0.00064 3.02889 D43 -1.80324 -0.00001 -0.00051 0.00032 -0.00020 -1.80344 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005276 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-2.923011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.577990 -1.807241 0.990807 2 6 0 2.512014 -0.873580 0.431653 3 1 0 2.730193 -0.048528 1.107403 4 1 0 3.263846 -0.885805 -0.355496 5 6 0 1.126831 -0.720286 -0.172473 6 1 0 0.940479 -1.554788 -0.853029 7 6 0 0.041765 -0.676521 0.899566 8 1 0 0.235726 0.149869 1.583854 9 1 0 0.113724 -1.591176 1.492051 10 6 0 -1.396535 -0.573285 0.411810 11 1 0 -2.062390 -0.652147 1.272283 12 6 0 -1.798098 -1.551072 -0.669713 13 1 0 -1.589967 -2.567923 -0.338311 14 1 0 -1.244601 -1.363861 -1.588369 15 1 0 -2.861637 -1.470545 -0.886152 16 8 0 1.054929 0.382020 -1.070775 17 8 0 1.345883 1.581474 -0.362710 18 1 0 0.466840 1.966603 -0.250466 19 8 0 -1.667718 0.749750 -0.157335 20 8 0 -1.499163 1.707510 0.703894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090288 0.000000 3 H 1.769133 1.088555 0.000000 4 H 1.769739 1.088579 1.768019 0.000000 5 C 2.154194 1.518947 2.158729 2.151216 0.000000 6 H 2.478891 2.141068 3.052079 2.468423 1.092829 7 C 2.778361 2.521885 2.768613 3.464215 1.525959 8 H 3.109370 2.748909 2.547299 3.742086 2.153119 9 H 2.523992 2.718673 3.061638 3.719442 2.134356 10 C 4.201753 3.920117 4.217713 4.733453 2.594296 11 H 4.790260 4.656271 4.833259 5.574320 3.501870 12 C 4.687546 4.499896 5.091287 5.115133 3.081016 13 H 4.440389 4.504430 5.205884 5.137054 3.289720 14 H 4.632594 4.293369 4.979586 4.698362 2.835954 15 H 5.764189 5.564989 6.104503 6.176169 4.120692 16 O 3.370860 2.440680 2.781428 2.645434 1.423796 17 O 3.851427 2.831637 2.595083 3.125076 2.319973 18 H 4.498845 3.565762 3.320742 3.996311 2.767859 19 O 5.087482 4.522418 4.645260 5.199484 3.157648 20 O 5.390637 4.777623 4.597167 5.525744 3.682127 6 7 8 9 10 6 H 0.000000 7 C 2.156531 0.000000 8 H 3.056293 1.090317 0.000000 9 H 2.486815 1.092159 1.747728 0.000000 10 C 2.832808 1.522258 2.135630 2.117523 0.000000 11 H 3.787999 2.137049 2.453904 2.380241 1.090869 12 C 2.744708 2.571492 3.479685 2.886156 1.512287 13 H 2.773903 2.787883 3.796613 2.684553 2.139785 14 H 2.313386 2.883920 3.813889 3.374271 2.156111 15 H 3.803194 3.499858 4.280226 3.810929 2.153209 16 O 1.952367 2.455453 2.787837 3.368597 3.019990 17 O 3.200141 2.897000 2.659145 3.876089 3.572635 18 H 3.603832 2.913652 2.592038 3.977291 3.218976 19 O 3.549307 2.464472 2.648527 3.372528 1.465567 20 O 4.361015 2.845409 2.492070 3.755520 2.301710 11 12 13 14 15 11 H 0.000000 12 C 2.156215 0.000000 13 H 2.547036 1.089556 0.000000 14 H 3.059191 1.088732 1.769658 0.000000 15 H 2.442829 1.088323 1.766780 1.766153 0.000000 16 O 4.034488 3.469503 4.029161 2.933230 4.336539 17 O 4.390739 4.448787 5.083041 4.109482 5.224178 18 H 3.946343 4.204729 4.979969 3.976305 4.826680 19 O 2.040806 2.360786 3.323515 2.587323 2.624181 20 O 2.491641 3.548875 4.401564 3.840910 3.805867 16 17 18 19 20 16 O 0.000000 17 O 1.422919 0.000000 18 H 1.878738 0.966250 0.000000 19 O 2.895238 3.133008 2.458810 0.000000 20 O 3.380792 3.041022 2.200705 1.299012 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 2.644971 -1.653932 1.074232 2 6 0 2.548066 -0.733328 0.498189 3 1 0 2.710254 0.111665 1.164997 4 1 0 3.318425 -0.721624 -0.270847 5 6 0 1.172150 -0.656221 -0.140643 6 1 0 1.042311 -1.509195 -0.811354 7 6 0 0.060647 -0.648018 0.904844 8 1 0 0.198381 0.197279 1.579599 9 1 0 0.161814 -1.548835 1.514028 10 6 0 -1.368735 -0.621650 0.381928 11 1 0 -2.050666 -0.719051 1.227787 12 6 0 -1.696955 -1.634306 -0.692228 13 1 0 -1.448628 -2.634700 -0.339130 14 1 0 -1.130983 -1.435002 -1.600683 15 1 0 -2.757584 -1.608383 -0.934796 16 8 0 1.069477 0.427257 -1.058646 17 8 0 1.285697 1.650174 -0.364081 18 1 0 0.386831 1.994290 -0.278868 19 8 0 -1.688885 0.677809 -0.215399 20 8 0 -1.587061 1.655837 0.633438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475710 1.3117112 1.0126920 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 516.2809058963 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 = 516.2679383350 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000119 -0.000177 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.866554597 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0058 = 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 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 0.000003189 0.000003683 -0.000000236 2 6 0.000003396 0.000004081 0.000000118 3 1 0.000002335 0.000000690 0.000002032 4 1 -0.000003829 -0.000001240 0.000004339 5 6 -0.000012673 -0.000006353 -0.000004211 6 1 -0.000012473 -0.000004396 -0.000003208 7 6 -0.000001181 -0.000002057 0.000003381 8 1 0.000002743 -0.000009391 -0.000010240 9 1 -0.000008648 -0.000001933 -0.000007099 10 6 0.000017248 0.000010423 0.000013208 11 1 -0.000000933 0.000003805 0.000002253 12 6 -0.000014284 -0.000011251 0.000006397 13 1 0.000007769 0.000005046 -0.000011258 14 1 0.000008153 0.000006031 -0.000000216 15 1 0.000005174 -0.000007554 0.000002364 16 8 -0.000000587 -0.000014552 0.000009345 17 8 -0.000021009 0.000014038 -0.000005295 18 1 0.000025628 0.000007094 0.000005849 19 8 0.000013090 0.000006749 0.000013726 20 8 -0.000013107 -0.000002915 -0.000021249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025628 RMS 0.000009101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038316 RMS 0.000011270 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 3 2 4 5 6 7 8 9 DE= -2.95D-07 DEPred=-2.92D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.60D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00270 0.00331 0.00388 0.00446 0.00665 Eigenvalues --- 0.01635 0.02107 0.03802 0.03879 0.04426 Eigenvalues --- 0.04694 0.04933 0.05572 0.05623 0.05669 Eigenvalues --- 0.05686 0.05730 0.07617 0.08137 0.08968 Eigenvalues --- 0.12615 0.15620 0.15969 0.16000 0.16003 Eigenvalues --- 0.16034 0.16129 0.17029 0.17424 0.19431 Eigenvalues --- 0.20487 0.22483 0.24344 0.27689 0.29082 Eigenvalues --- 0.29632 0.30267 0.30952 0.33859 0.33897 Eigenvalues --- 0.34063 0.34138 0.34181 0.34236 0.34267 Eigenvalues --- 0.34278 0.34345 0.35003 0.35422 0.37598 Eigenvalues --- 0.38582 0.44624 0.51392 0.58947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.84324788D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03665 -0.01680 -0.02693 -0.00135 0.00844 Iteration 1 RMS(Cart)= 0.00062630 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06035 0.00000 -0.00001 0.00000 -0.00001 2.06033 R2 2.05707 0.00000 -0.00001 0.00002 0.00000 2.05707 R3 2.05712 -0.00001 -0.00001 -0.00001 -0.00001 2.05710 R4 2.87039 0.00001 -0.00002 0.00006 0.00004 2.87043 R5 2.06515 0.00001 -0.00001 0.00002 0.00001 2.06516 R6 2.88364 -0.00002 0.00000 -0.00003 -0.00003 2.88361 R7 2.69058 0.00000 0.00001 -0.00005 -0.00004 2.69054 R8 2.06040 -0.00001 -0.00002 -0.00002 -0.00004 2.06036 R9 2.06388 0.00000 -0.00001 -0.00001 -0.00003 2.06385 R10 2.87665 -0.00002 0.00001 -0.00004 -0.00004 2.87662 R11 2.06144 0.00000 -0.00001 0.00002 0.00000 2.06145 R12 2.85781 0.00001 -0.00001 0.00006 0.00005 2.85786 R13 2.76952 0.00001 0.00000 -0.00005 -0.00005 2.76947 R14 2.05896 -0.00001 -0.00001 -0.00001 -0.00002 2.05894 R15 2.05740 0.00001 -0.00001 0.00003 0.00002 2.05742 R16 2.05663 -0.00001 -0.00001 -0.00002 -0.00003 2.05660 R17 2.68893 0.00002 0.00001 -0.00005 -0.00004 2.68889 R18 1.82595 -0.00002 0.00000 -0.00003 -0.00003 1.82591 R19 2.45478 -0.00002 0.00000 -0.00003 -0.00003 2.45474 A1 1.89500 0.00000 0.00001 -0.00002 -0.00002 1.89499 A2 1.89592 0.00000 0.00000 -0.00003 -0.00003 1.89589 A3 1.92365 0.00001 0.00000 0.00001 0.00000 1.92366 A4 1.89543 0.00000 0.00001 -0.00002 -0.00002 1.89542 A5 1.93177 0.00000 -0.00001 0.00004 0.00003 1.93181 A6 1.92130 0.00000 0.00000 0.00002 0.00002 1.92132 A7 1.90300 0.00001 -0.00003 0.00015 0.00012 1.90312 A8 1.95188 0.00001 0.00000 0.00006 0.00006 1.95194 A9 1.95532 -0.00001 0.00000 -0.00003 -0.00003 1.95530 A10 1.91575 -0.00001 -0.00003 -0.00006 -0.00009 1.91566 A11 1.76163 0.00000 0.00001 -0.00004 -0.00003 1.76160 A12 1.96614 0.00000 0.00004 -0.00008 -0.00004 1.96611 A13 1.91363 0.00000 0.00001 0.00004 0.00005 1.91367 A14 1.88625 0.00001 -0.00003 0.00006 0.00004 1.88629 A15 2.03610 -0.00003 0.00003 -0.00019 -0.00016 2.03594 A16 1.85726 0.00000 0.00000 0.00008 0.00008 1.85734 A17 1.89418 0.00002 0.00002 0.00007 0.00009 1.89427 A18 1.86802 0.00000 -0.00003 -0.00004 -0.00007 1.86795 A19 1.89555 0.00001 -0.00001 0.00005 0.00004 1.89560 A20 2.02215 -0.00003 0.00000 -0.00021 -0.00021 2.02195 A21 1.93958 0.00003 0.00005 0.00001 0.00006 1.93965 A22 1.93402 0.00002 -0.00002 0.00014 0.00013 1.93415 A23 1.83241 0.00000 -0.00004 0.00011 0.00007 1.83249 A24 1.83053 -0.00001 0.00001 -0.00009 -0.00008 1.83045 A25 1.91258 0.00001 0.00001 0.00006 0.00007 1.91265 A26 1.93614 -0.00002 -0.00002 -0.00018 -0.00020 1.93594 A27 1.93251 0.00001 0.00000 0.00013 0.00013 1.93264 A28 1.89654 0.00000 0.00000 -0.00009 -0.00009 1.89645 A29 1.89254 0.00000 0.00000 0.00003 0.00004 1.89257 A30 1.89260 0.00000 0.00000 0.00005 0.00005 1.89265 A31 1.90534 0.00002 0.00004 0.00000 0.00005 1.90539 A32 1.78009 0.00003 0.00004 0.00012 0.00016 1.78025 A33 1.96505 0.00004 0.00003 0.00008 0.00011 1.96516 D1 -1.05579 0.00000 0.00000 -0.00001 0.00000 -1.05579 D2 1.06605 0.00000 -0.00005 0.00006 0.00001 1.06606 D3 -2.99063 0.00000 0.00000 -0.00002 -0.00002 -2.99065 D4 3.13082 0.00000 0.00001 -0.00001 -0.00001 3.13081 D5 -1.03053 0.00000 -0.00005 0.00005 0.00001 -1.03052 D6 1.19598 0.00000 0.00001 -0.00003 -0.00002 1.19595 D7 1.03524 0.00000 0.00000 -0.00003 -0.00002 1.03521 D8 -3.12611 0.00000 -0.00005 0.00004 -0.00001 -3.12612 D9 -0.89961 0.00000 0.00000 -0.00004 -0.00004 -0.89965 D10 1.01620 0.00000 0.00025 -0.00018 0.00007 1.01627 D11 -1.00139 -0.00001 0.00026 -0.00033 -0.00007 -1.00146 D12 -3.10572 0.00000 0.00030 -0.00020 0.00011 -3.10561 D13 3.13067 0.00001 0.00020 0.00000 0.00020 3.13087 D14 1.11308 0.00000 0.00021 -0.00014 0.00007 1.11314 D15 -0.99125 0.00001 0.00025 -0.00001 0.00024 -0.99101 D16 -1.20449 0.00000 0.00022 -0.00013 0.00009 -1.20440 D17 3.06111 0.00000 0.00023 -0.00027 -0.00005 3.06106 D18 0.95678 0.00001 0.00027 -0.00014 0.00013 0.95691 D19 -1.06728 0.00001 0.00005 0.00035 0.00039 -1.06689 D20 -3.08978 0.00001 0.00007 0.00021 0.00028 -3.08949 D21 1.15158 0.00002 0.00008 0.00034 0.00042 1.15200 D22 3.04405 -0.00001 0.00000 -0.00005 -0.00004 3.04401 D23 0.85476 0.00000 0.00003 -0.00013 -0.00009 0.85467 D24 -1.23192 0.00001 -0.00002 0.00013 0.00011 -1.23181 D25 -1.06793 -0.00001 0.00005 -0.00008 -0.00003 -1.06796 D26 3.02596 -0.00001 0.00008 -0.00016 -0.00008 3.02588 D27 0.93928 0.00001 0.00003 0.00009 0.00012 0.93940 D28 0.93007 0.00000 0.00004 0.00003 0.00007 0.93014 D29 -1.25922 0.00000 0.00007 -0.00005 0.00002 -1.25920 D30 2.93728 0.00001 0.00002 0.00020 0.00022 2.93751 D31 0.95827 -0.00001 -0.00011 -0.00153 -0.00164 0.95663 D32 -1.13583 -0.00001 -0.00011 -0.00134 -0.00144 -1.13727 D33 3.04512 -0.00001 -0.00010 -0.00136 -0.00146 3.04365 D34 -1.21124 -0.00001 -0.00008 -0.00156 -0.00164 -1.21288 D35 2.97785 0.00000 -0.00008 -0.00137 -0.00145 2.97640 D36 0.87561 0.00000 -0.00008 -0.00139 -0.00147 0.87414 D37 3.10344 -0.00001 -0.00004 -0.00170 -0.00174 3.10170 D38 1.00935 0.00000 -0.00004 -0.00151 -0.00155 1.00780 D39 -1.09289 0.00000 -0.00003 -0.00154 -0.00157 -1.09446 D40 -1.05670 -0.00002 -0.00003 -0.00037 -0.00041 -1.05711 D41 0.98940 0.00000 -0.00004 -0.00024 -0.00028 0.98912 D42 3.02889 0.00001 -0.00007 -0.00007 -0.00014 3.02875 D43 -1.80344 0.00000 -0.00027 0.00005 -0.00022 -1.80366 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003487 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-6.037292D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.577811 -1.807423 0.990710 2 6 0 2.511850 -0.873763 0.431565 3 1 0 2.730251 -0.048744 1.107287 4 1 0 3.263578 -0.886093 -0.355671 5 6 0 1.126578 -0.720319 -0.172369 6 1 0 0.939919 -1.554756 -0.852928 7 6 0 0.041622 -0.676414 0.899752 8 1 0 0.235652 0.149983 1.583981 9 1 0 0.113452 -1.591076 1.492217 10 6 0 -1.396621 -0.573170 0.411887 11 1 0 -2.062583 -0.651955 1.272286 12 6 0 -1.797827 -1.551109 -0.669670 13 1 0 -1.588122 -2.567824 -0.338880 14 1 0 -1.245101 -1.362805 -1.588580 15 1 0 -2.861590 -1.471875 -0.885404 16 8 0 1.054697 0.381997 -1.070624 17 8 0 1.346387 1.581360 -0.362752 18 1 0 0.467633 1.967026 -0.250249 19 8 0 -1.667749 0.749717 -0.157556 20 8 0 -1.499724 1.707712 0.703488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090282 0.000000 3 H 1.769118 1.088557 0.000000 4 H 1.769708 1.088572 1.768004 0.000000 5 C 2.154210 1.518967 2.158772 2.151244 0.000000 6 H 2.479017 2.141177 3.052180 2.468555 1.092835 7 C 2.778437 2.521939 2.768712 3.464254 1.525943 8 H 3.109520 2.749036 2.547499 3.742198 2.153123 9 H 2.524160 2.718793 3.061796 3.719541 2.134359 10 C 4.201728 3.920062 4.217780 4.733341 2.594135 11 H 4.790370 4.656335 4.833461 5.574322 3.501778 12 C 4.687085 4.499426 5.090989 5.114554 3.080530 13 H 4.438582 4.502577 5.204373 5.134928 3.287947 14 H 4.633042 4.293581 4.979747 4.698458 2.836072 15 H 5.763634 5.564711 6.104491 6.175876 4.120527 16 O 3.370835 2.440655 2.781422 2.645442 1.423773 17 O 3.851248 2.831408 2.594866 3.124740 2.319976 18 H 4.498809 3.565638 3.320492 3.996087 2.768049 19 O 5.087461 4.522367 4.645403 5.199338 3.157450 20 O 5.391193 4.778146 4.597921 5.526182 3.682380 6 7 8 9 10 6 H 0.000000 7 C 2.156458 0.000000 8 H 3.056249 1.090298 0.000000 9 H 2.486780 1.092145 1.747753 0.000000 10 C 2.832435 1.522239 2.135666 2.117443 0.000000 11 H 3.787692 2.137068 2.454006 2.380220 1.090871 12 C 2.743876 2.571332 3.479612 2.885887 1.512315 13 H 2.771560 2.787060 3.796053 2.683711 2.139852 14 H 2.313514 2.884196 3.813962 3.374772 2.156004 15 H 3.802552 3.499740 4.280327 3.810271 2.153316 16 O 1.952326 2.455389 2.787757 3.368547 3.019791 17 O 3.200111 2.897218 2.659387 3.876260 3.572976 18 H 3.604056 2.914063 2.592269 3.977652 3.219699 19 O 3.548813 2.464488 2.648692 3.372498 1.465540 20 O 4.360962 2.845755 2.492652 3.755853 2.301757 11 12 13 14 15 11 H 0.000000 12 C 2.156332 0.000000 13 H 2.547847 1.089545 0.000000 14 H 3.059108 1.088742 1.769600 0.000000 15 H 2.442603 1.088307 1.766781 1.766179 0.000000 16 O 4.034318 3.469086 4.027578 2.932863 4.336872 17 O 4.391142 4.448893 5.082090 4.109328 5.225178 18 H 3.947046 4.205413 4.979844 3.976476 4.828374 19 O 2.040841 2.360717 3.323447 2.586351 2.624975 20 O 2.491661 3.548852 4.401654 3.840116 3.806447 16 17 18 19 20 16 O 0.000000 17 O 1.422898 0.000000 18 H 1.878823 0.966231 0.000000 19 O 2.894931 3.133489 2.459734 0.000000 20 O 3.380837 3.041904 2.201670 1.298994 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 2.645046 -1.653928 1.073999 2 6 0 2.548053 -0.733281 0.498052 3 1 0 2.710372 0.111645 1.164917 4 1 0 3.318310 -0.721532 -0.271073 5 6 0 1.172024 -0.656118 -0.140581 6 1 0 1.041969 -1.508995 -0.811383 7 6 0 0.060624 -0.647991 0.904994 8 1 0 0.198337 0.197268 1.579769 9 1 0 0.161766 -1.548867 1.514070 10 6 0 -1.368702 -0.621724 0.381976 11 1 0 -2.050729 -0.719209 1.227751 12 6 0 -1.696449 -1.634452 -0.692297 13 1 0 -1.446429 -2.634648 -0.339870 14 1 0 -1.131319 -1.433949 -1.601025 15 1 0 -2.757261 -1.609914 -0.934138 16 8 0 1.069248 0.427445 -1.058435 17 8 0 1.286078 1.650263 -0.363929 18 1 0 0.387430 1.994826 -0.278426 19 8 0 -1.688929 0.677607 -0.215522 20 8 0 -1.587747 1.655773 0.633205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475959 1.3117044 1.0126547 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 516.2800843386 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 = 516.2671158281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000023 -0.000048 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.866554652 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0058 = 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 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 0.000001334 -0.000000845 0.000002437 2 6 -0.000006656 -0.000004980 -0.000000949 3 1 -0.000002945 0.000000045 -0.000000647 4 1 -0.000002360 0.000000223 -0.000001649 5 6 0.000002874 -0.000004125 0.000009218 6 1 0.000002802 -0.000004757 0.000001580 7 6 -0.000002691 0.000005217 -0.000007273 8 1 0.000003950 0.000001459 -0.000000248 9 1 -0.000001411 -0.000005253 0.000002826 10 6 0.000009588 -0.000003026 0.000006710 11 1 -0.000000329 0.000004369 -0.000002345 12 6 -0.000005316 -0.000004036 0.000005463 13 1 0.000001596 -0.000001291 -0.000002583 14 1 0.000001431 0.000002200 0.000000261 15 1 -0.000000544 -0.000000815 -0.000001276 16 8 -0.000003655 -0.000003179 -0.000015017 17 8 0.000002846 0.000021183 0.000010462 18 1 -0.000003494 -0.000006840 -0.000001619 19 8 -0.000000741 0.000010761 -0.000001550 20 8 0.000003720 -0.000006309 -0.000003800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021183 RMS 0.000005340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017085 RMS 0.000004654 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 3 2 4 5 6 7 8 9 10 DE= -5.50D-08 DEPred=-6.04D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 4.80D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 1 -1 0 -1 1 0 Eigenvalues --- 0.00237 0.00332 0.00388 0.00443 0.00672 Eigenvalues --- 0.01645 0.02167 0.03815 0.03877 0.04573 Eigenvalues --- 0.04691 0.04965 0.05511 0.05628 0.05656 Eigenvalues --- 0.05683 0.05696 0.07673 0.08138 0.08977 Eigenvalues --- 0.12526 0.15529 0.15952 0.16000 0.16011 Eigenvalues --- 0.16036 0.16159 0.17040 0.17476 0.19378 Eigenvalues --- 0.20519 0.23356 0.24312 0.28289 0.29082 Eigenvalues --- 0.29766 0.30264 0.30844 0.33851 0.33917 Eigenvalues --- 0.34067 0.34161 0.34189 0.34246 0.34277 Eigenvalues --- 0.34298 0.34355 0.34971 0.35401 0.37534 Eigenvalues --- 0.38686 0.44329 0.51373 0.59168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.46138363D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00102 0.04920 -0.01014 -0.04112 0.00103 Iteration 1 RMS(Cart)= 0.00018807 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00000 0.00000 0.00001 0.00001 2.06034 R2 2.05707 0.00000 -0.00001 0.00001 0.00000 2.05707 R3 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R4 2.87043 -0.00001 -0.00002 -0.00001 -0.00003 2.87040 R5 2.06516 0.00000 -0.00001 0.00001 0.00001 2.06517 R6 2.88361 -0.00001 0.00000 -0.00001 -0.00001 2.88360 R7 2.69054 0.00001 0.00000 0.00003 0.00004 2.69058 R8 2.06036 0.00000 -0.00001 0.00001 0.00000 2.06036 R9 2.06385 0.00001 -0.00001 0.00002 0.00001 2.06387 R10 2.87662 -0.00001 0.00001 -0.00003 -0.00002 2.87660 R11 2.06145 0.00000 -0.00001 0.00000 -0.00001 2.06144 R12 2.85786 0.00000 -0.00001 0.00002 0.00001 2.85788 R13 2.76947 0.00000 0.00000 0.00001 0.00001 2.76948 R14 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R15 2.05742 0.00000 0.00000 0.00001 0.00001 2.05743 R16 2.05660 0.00000 -0.00001 0.00001 0.00000 2.05660 R17 2.68889 0.00002 0.00002 0.00004 0.00006 2.68894 R18 1.82591 0.00000 0.00001 0.00000 0.00001 1.82592 R19 2.45474 -0.00001 0.00003 -0.00003 0.00000 2.45474 A1 1.89499 0.00000 0.00001 -0.00001 0.00000 1.89499 A2 1.89589 0.00000 0.00000 0.00001 0.00001 1.89591 A3 1.92366 0.00000 -0.00001 0.00004 0.00003 1.92369 A4 1.89542 0.00000 0.00001 0.00000 0.00001 1.89543 A5 1.93181 0.00000 -0.00001 -0.00002 -0.00003 1.93178 A6 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A7 1.90312 0.00000 -0.00001 -0.00001 -0.00002 1.90310 A8 1.95194 0.00000 0.00000 -0.00002 -0.00002 1.95192 A9 1.95530 0.00001 0.00001 -0.00001 0.00000 1.95530 A10 1.91566 0.00001 0.00000 0.00001 0.00001 1.91567 A11 1.76160 0.00000 0.00001 0.00003 0.00004 1.76163 A12 1.96611 -0.00001 -0.00001 0.00001 -0.00001 1.96610 A13 1.91367 0.00000 0.00001 -0.00003 -0.00003 1.91365 A14 1.88629 0.00000 0.00001 0.00000 0.00001 1.88630 A15 2.03594 0.00000 -0.00003 0.00002 0.00000 2.03594 A16 1.85734 0.00000 0.00001 0.00001 0.00002 1.85736 A17 1.89427 0.00000 -0.00002 0.00006 0.00004 1.89431 A18 1.86795 0.00000 0.00002 -0.00006 -0.00004 1.86792 A19 1.89560 0.00000 0.00001 0.00001 0.00001 1.89561 A20 2.02195 0.00000 0.00000 -0.00002 -0.00002 2.02193 A21 1.93965 -0.00001 0.00001 0.00001 0.00001 1.93966 A22 1.93415 0.00000 0.00000 0.00003 0.00003 1.93418 A23 1.83249 0.00000 -0.00001 -0.00001 -0.00003 1.83246 A24 1.83045 0.00000 -0.00001 0.00000 -0.00001 1.83044 A25 1.91265 0.00000 0.00000 0.00003 0.00003 1.91269 A26 1.93594 -0.00001 -0.00003 -0.00003 -0.00006 1.93588 A27 1.93264 0.00000 0.00001 0.00003 0.00004 1.93268 A28 1.89645 0.00000 0.00000 -0.00002 -0.00002 1.89643 A29 1.89257 0.00000 0.00001 0.00001 0.00001 1.89259 A30 1.89265 0.00000 0.00002 -0.00002 0.00000 1.89265 A31 1.90539 0.00000 -0.00001 0.00003 0.00002 1.90540 A32 1.78025 -0.00001 -0.00003 -0.00002 -0.00005 1.78020 A33 1.96516 -0.00001 -0.00001 -0.00002 -0.00003 1.96513 D1 -1.05579 0.00000 -0.00002 0.00001 -0.00001 -1.05580 D2 1.06606 0.00000 -0.00002 0.00000 -0.00002 1.06604 D3 -2.99065 0.00000 -0.00003 -0.00001 -0.00004 -2.99069 D4 3.13081 0.00000 -0.00002 0.00000 -0.00001 3.13080 D5 -1.03052 0.00000 -0.00002 0.00000 -0.00002 -1.03054 D6 1.19595 0.00000 -0.00003 -0.00002 -0.00005 1.19591 D7 1.03521 0.00000 -0.00002 0.00003 0.00001 1.03522 D8 -3.12612 0.00000 -0.00002 0.00002 0.00000 -3.12612 D9 -0.89965 0.00000 -0.00003 0.00001 -0.00002 -0.89967 D10 1.01627 0.00000 0.00004 -0.00001 0.00003 1.01629 D11 -1.00146 0.00000 0.00002 0.00000 0.00002 -1.00145 D12 -3.10561 0.00000 0.00000 0.00005 0.00006 -3.10555 D13 3.13087 0.00000 0.00002 -0.00003 0.00000 3.13087 D14 1.11314 0.00000 0.00000 -0.00002 -0.00001 1.11313 D15 -0.99101 0.00000 -0.00001 0.00004 0.00003 -0.99098 D16 -1.20440 0.00000 0.00003 0.00001 0.00004 -1.20435 D17 3.06106 0.00000 0.00001 0.00002 0.00004 3.06109 D18 0.95691 0.00000 0.00000 0.00008 0.00008 0.95699 D19 -1.06689 -0.00001 -0.00013 -0.00001 -0.00014 -1.06702 D20 -3.08949 -0.00001 -0.00013 -0.00001 -0.00014 -3.08963 D21 1.15200 -0.00001 -0.00013 -0.00004 -0.00017 1.15183 D22 3.04401 0.00001 0.00015 0.00005 0.00020 3.04420 D23 0.85467 0.00000 0.00014 0.00002 0.00016 0.85483 D24 -1.23181 0.00000 0.00014 0.00004 0.00018 -1.23164 D25 -1.06796 0.00000 0.00013 0.00006 0.00019 -1.06777 D26 3.02588 0.00000 0.00012 0.00004 0.00016 3.02604 D27 0.93940 0.00000 0.00012 0.00005 0.00017 0.93958 D28 0.93014 0.00000 0.00014 0.00007 0.00021 0.93035 D29 -1.25920 0.00000 0.00013 0.00005 0.00018 -1.25902 D30 2.93751 0.00000 0.00013 0.00006 0.00019 2.93770 D31 0.95663 0.00000 -0.00021 -0.00010 -0.00031 0.95632 D32 -1.13727 0.00000 -0.00020 -0.00007 -0.00027 -1.13754 D33 3.04365 0.00000 -0.00020 -0.00005 -0.00025 3.04340 D34 -1.21288 0.00000 -0.00022 -0.00011 -0.00034 -1.21322 D35 2.97640 0.00000 -0.00021 -0.00008 -0.00029 2.97611 D36 0.87414 0.00000 -0.00021 -0.00006 -0.00027 0.87386 D37 3.10170 0.00000 -0.00021 -0.00011 -0.00031 3.10139 D38 1.00780 0.00000 -0.00019 -0.00008 -0.00027 1.00753 D39 -1.09446 0.00000 -0.00019 -0.00006 -0.00025 -1.09471 D40 -1.05711 0.00000 0.00008 0.00012 0.00020 -1.05691 D41 0.98912 0.00000 0.00009 0.00012 0.00020 0.98932 D42 3.02875 0.00000 0.00008 0.00014 0.00022 3.02897 D43 -1.80366 0.00000 0.00019 0.00013 0.00031 -1.80335 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-7.292200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5259 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4238 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5222 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5123 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4655 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9662 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5747 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6268 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2175 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5995 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6843 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0837 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.0405 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.8381 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0302 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7591 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.9322 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.6496 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6454 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0763 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.6506 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.4177 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5337 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.0258 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6098 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.849 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.1337 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8186 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.9938 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.877 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5869 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.9212 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.732 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6585 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4364 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.4409 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.1705 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.0008 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5952 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.4925 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.0806 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.3517 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.3824 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.0445 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.5232 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.3133 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.1136 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.546 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.228 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -57.3795 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.9384 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.3859 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.7784 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -56.7804 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.0068 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 175.3857 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 54.8269 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.1281 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.0148 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 66.0047 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 174.4087 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 48.9688 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -70.5778 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -61.1897 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 173.3704 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 53.8238 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 53.2932 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -72.1466 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 168.3068 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.811 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -65.1607 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 174.3885 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -69.493 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 170.5352 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 50.0845 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 177.7145 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 57.7427 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -62.7081 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -60.5678 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 56.6723 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 173.5346 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -103.3421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.577811 -1.807423 0.990710 2 6 0 2.511850 -0.873763 0.431565 3 1 0 2.730251 -0.048744 1.107287 4 1 0 3.263578 -0.886093 -0.355671 5 6 0 1.126578 -0.720319 -0.172369 6 1 0 0.939919 -1.554756 -0.852928 7 6 0 0.041622 -0.676414 0.899752 8 1 0 0.235652 0.149983 1.583981 9 1 0 0.113452 -1.591076 1.492217 10 6 0 -1.396621 -0.573170 0.411887 11 1 0 -2.062583 -0.651955 1.272286 12 6 0 -1.797827 -1.551109 -0.669670 13 1 0 -1.588122 -2.567824 -0.338880 14 1 0 -1.245101 -1.362805 -1.588580 15 1 0 -2.861590 -1.471875 -0.885404 16 8 0 1.054697 0.381997 -1.070624 17 8 0 1.346387 1.581360 -0.362752 18 1 0 0.467633 1.967026 -0.250249 19 8 0 -1.667749 0.749717 -0.157556 20 8 0 -1.499724 1.707712 0.703488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090282 0.000000 3 H 1.769118 1.088557 0.000000 4 H 1.769708 1.088572 1.768004 0.000000 5 C 2.154210 1.518967 2.158772 2.151244 0.000000 6 H 2.479017 2.141177 3.052180 2.468555 1.092835 7 C 2.778437 2.521939 2.768712 3.464254 1.525943 8 H 3.109520 2.749036 2.547499 3.742198 2.153123 9 H 2.524160 2.718793 3.061796 3.719541 2.134359 10 C 4.201728 3.920062 4.217780 4.733341 2.594135 11 H 4.790370 4.656335 4.833461 5.574322 3.501778 12 C 4.687085 4.499426 5.090989 5.114554 3.080530 13 H 4.438582 4.502577 5.204373 5.134928 3.287947 14 H 4.633042 4.293581 4.979747 4.698458 2.836072 15 H 5.763634 5.564711 6.104491 6.175876 4.120527 16 O 3.370835 2.440655 2.781422 2.645442 1.423773 17 O 3.851248 2.831408 2.594866 3.124740 2.319976 18 H 4.498809 3.565638 3.320492 3.996087 2.768049 19 O 5.087461 4.522367 4.645403 5.199338 3.157450 20 O 5.391193 4.778146 4.597921 5.526182 3.682380 6 7 8 9 10 6 H 0.000000 7 C 2.156458 0.000000 8 H 3.056249 1.090298 0.000000 9 H 2.486780 1.092145 1.747753 0.000000 10 C 2.832435 1.522239 2.135666 2.117443 0.000000 11 H 3.787692 2.137068 2.454006 2.380220 1.090871 12 C 2.743876 2.571332 3.479612 2.885887 1.512315 13 H 2.771560 2.787060 3.796053 2.683711 2.139852 14 H 2.313514 2.884196 3.813962 3.374772 2.156004 15 H 3.802552 3.499740 4.280327 3.810271 2.153316 16 O 1.952326 2.455389 2.787757 3.368547 3.019791 17 O 3.200111 2.897218 2.659387 3.876260 3.572976 18 H 3.604056 2.914063 2.592269 3.977652 3.219699 19 O 3.548813 2.464488 2.648692 3.372498 1.465540 20 O 4.360962 2.845755 2.492652 3.755853 2.301757 11 12 13 14 15 11 H 0.000000 12 C 2.156332 0.000000 13 H 2.547847 1.089545 0.000000 14 H 3.059108 1.088742 1.769600 0.000000 15 H 2.442603 1.088307 1.766781 1.766179 0.000000 16 O 4.034318 3.469086 4.027578 2.932863 4.336872 17 O 4.391142 4.448893 5.082090 4.109328 5.225178 18 H 3.947046 4.205413 4.979844 3.976476 4.828374 19 O 2.040841 2.360717 3.323447 2.586351 2.624975 20 O 2.491661 3.548852 4.401654 3.840116 3.806447 16 17 18 19 20 16 O 0.000000 17 O 1.422898 0.000000 18 H 1.878823 0.966231 0.000000 19 O 2.894931 3.133489 2.459734 0.000000 20 O 3.380837 3.041904 2.201670 1.298994 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 2.645046 -1.653928 1.073999 2 6 0 2.548053 -0.733281 0.498052 3 1 0 2.710372 0.111645 1.164917 4 1 0 3.318310 -0.721532 -0.271073 5 6 0 1.172024 -0.656118 -0.140581 6 1 0 1.041969 -1.508995 -0.811383 7 6 0 0.060624 -0.647991 0.904994 8 1 0 0.198337 0.197268 1.579769 9 1 0 0.161766 -1.548867 1.514070 10 6 0 -1.368702 -0.621724 0.381976 11 1 0 -2.050729 -0.719209 1.227751 12 6 0 -1.696449 -1.634452 -0.692297 13 1 0 -1.446429 -2.634648 -0.339870 14 1 0 -1.131319 -1.433949 -1.601025 15 1 0 -2.757261 -1.609914 -0.934138 16 8 0 1.069248 0.427445 -1.058435 17 8 0 1.286078 1.650263 -0.363929 18 1 0 0.387430 1.994826 -0.278426 19 8 0 -1.688929 0.677607 -0.215522 20 8 0 -1.587747 1.655773 0.633205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475959 1.3117044 1.0126547 ********************************************************************** 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 -- -19.38324 -19.33020 -19.31055 -19.30221 -10.36713 Alpha occ. eigenvalues -- -10.35042 -10.30205 -10.29850 -10.27907 -1.31832 Alpha occ. eigenvalues -- -1.23268 -1.02031 -0.99785 -0.89714 -0.85210 Alpha occ. eigenvalues -- -0.80753 -0.73158 -0.68831 -0.63918 -0.62272 Alpha occ. eigenvalues -- -0.60099 -0.58964 -0.57660 -0.55411 -0.55055 Alpha occ. eigenvalues -- -0.50242 -0.50150 -0.48921 -0.48083 -0.47751 Alpha occ. eigenvalues -- -0.46612 -0.44528 -0.42358 -0.38739 -0.37765 Alpha occ. eigenvalues -- -0.37550 -0.34928 Alpha virt. eigenvalues -- 0.02473 0.03443 0.03518 0.04442 0.05264 Alpha virt. eigenvalues -- 0.05521 0.05811 0.06486 0.06624 0.07884 Alpha virt. eigenvalues -- 0.08219 0.10032 0.10313 0.10671 0.10828 Alpha virt. eigenvalues -- 0.11366 0.11745 0.12236 0.12641 0.13037 Alpha virt. eigenvalues -- 0.13962 0.13977 0.14402 0.14630 0.15204 Alpha virt. eigenvalues -- 0.15566 0.16011 0.16362 0.16737 0.17427 Alpha virt. eigenvalues -- 0.18228 0.19193 0.19390 0.20617 0.20681 Alpha virt. eigenvalues -- 0.21489 0.21815 0.22391 0.22694 0.23122 Alpha virt. eigenvalues -- 0.23415 0.23592 0.24522 0.24799 0.25001 Alpha virt. eigenvalues -- 0.26037 0.26503 0.27367 0.27810 0.28254 Alpha virt. eigenvalues -- 0.28501 0.28824 0.28968 0.29507 0.29791 Alpha virt. eigenvalues -- 0.31090 0.31349 0.31770 0.32411 0.33254 Alpha virt. eigenvalues -- 0.33457 0.33904 0.34135 0.35150 0.35356 Alpha virt. eigenvalues -- 0.36072 0.36435 0.36917 0.37713 0.38222 Alpha virt. eigenvalues -- 0.38570 0.39088 0.39276 0.39810 0.40088 Alpha virt. eigenvalues -- 0.41130 0.41173 0.41568 0.42264 0.42656 Alpha virt. eigenvalues -- 0.42983 0.43423 0.43901 0.44469 0.45551 Alpha virt. eigenvalues -- 0.45879 0.46072 0.46649 0.47078 0.47509 Alpha virt. eigenvalues -- 0.48657 0.48760 0.48942 0.49546 0.50800 Alpha virt. eigenvalues -- 0.51023 0.51402 0.51741 0.52258 0.52870 Alpha virt. eigenvalues -- 0.53448 0.53866 0.54676 0.55355 0.55838 Alpha virt. eigenvalues -- 0.55976 0.56453 0.56868 0.57381 0.57864 Alpha virt. eigenvalues -- 0.58218 0.59448 0.60501 0.61415 0.61638 Alpha virt. eigenvalues -- 0.62356 0.62507 0.63024 0.64401 0.64690 Alpha virt. eigenvalues -- 0.65156 0.65758 0.66875 0.67841 0.68992 Alpha virt. eigenvalues -- 0.70268 0.71352 0.72201 0.72914 0.73282 Alpha virt. eigenvalues -- 0.74372 0.74772 0.75104 0.76596 0.76936 Alpha virt. eigenvalues -- 0.77532 0.77930 0.78735 0.79555 0.80221 Alpha virt. eigenvalues -- 0.80440 0.81493 0.82134 0.82503 0.83254 Alpha virt. eigenvalues -- 0.84025 0.84608 0.85212 0.86004 0.86667 Alpha virt. eigenvalues -- 0.87009 0.87805 0.88036 0.88934 0.89518 Alpha virt. eigenvalues -- 0.90068 0.90912 0.91198 0.91763 0.92727 Alpha virt. eigenvalues -- 0.93167 0.93524 0.94621 0.94783 0.95131 Alpha virt. eigenvalues -- 0.95928 0.96224 0.96984 0.97615 0.98489 Alpha virt. eigenvalues -- 0.99829 1.00228 1.00870 1.01083 1.01964 Alpha virt. eigenvalues -- 1.02313 1.02833 1.03970 1.04668 1.05585 Alpha virt. eigenvalues -- 1.06182 1.07068 1.07933 1.08272 1.08683 Alpha virt. eigenvalues -- 1.09625 1.10938 1.11328 1.11867 1.12241 Alpha virt. eigenvalues -- 1.12969 1.13345 1.14268 1.15299 1.15438 Alpha virt. eigenvalues -- 1.16647 1.16946 1.17957 1.18371 1.18984 Alpha virt. eigenvalues -- 1.20058 1.20462 1.20771 1.21678 1.22757 Alpha virt. eigenvalues -- 1.23226 1.24058 1.24948 1.25337 1.25835 Alpha virt. eigenvalues -- 1.26903 1.27920 1.28810 1.29291 1.30621 Alpha virt. eigenvalues -- 1.32062 1.32282 1.32941 1.33197 1.34534 Alpha virt. eigenvalues -- 1.35641 1.36259 1.36810 1.37395 1.39218 Alpha virt. eigenvalues -- 1.39516 1.40314 1.41082 1.43308 1.43771 Alpha virt. eigenvalues -- 1.44379 1.45733 1.46260 1.46618 1.47474 Alpha virt. eigenvalues -- 1.48458 1.49244 1.49420 1.50290 1.51041 Alpha virt. eigenvalues -- 1.52807 1.53277 1.54257 1.55011 1.55358 Alpha virt. eigenvalues -- 1.55760 1.55965 1.56981 1.57911 1.58461 Alpha virt. eigenvalues -- 1.59333 1.60191 1.60965 1.61488 1.62287 Alpha virt. eigenvalues -- 1.62960 1.63585 1.63922 1.65436 1.66481 Alpha virt. eigenvalues -- 1.66593 1.67534 1.68260 1.69138 1.69829 Alpha virt. eigenvalues -- 1.71245 1.72010 1.72515 1.72999 1.73956 Alpha virt. eigenvalues -- 1.74675 1.75952 1.76363 1.77317 1.77760 Alpha virt. eigenvalues -- 1.78265 1.79382 1.79977 1.80422 1.81568 Alpha virt. eigenvalues -- 1.83064 1.84255 1.84720 1.85829 1.87251 Alpha virt. eigenvalues -- 1.87410 1.88160 1.89312 1.90197 1.90559 Alpha virt. eigenvalues -- 1.91530 1.92129 1.93756 1.94511 1.95304 Alpha virt. eigenvalues -- 1.97272 1.97847 1.98573 1.99689 2.00609 Alpha virt. eigenvalues -- 2.01607 2.02727 2.03498 2.05136 2.06094 Alpha virt. eigenvalues -- 2.07033 2.07745 2.08770 2.10753 2.11729 Alpha virt. eigenvalues -- 2.12794 2.13400 2.14535 2.15100 2.15959 Alpha virt. eigenvalues -- 2.17493 2.17616 2.18654 2.19406 2.21467 Alpha virt. eigenvalues -- 2.21916 2.22456 2.24059 2.25117 2.26575 Alpha virt. eigenvalues -- 2.27449 2.28425 2.29068 2.30442 2.31811 Alpha virt. eigenvalues -- 2.32013 2.33273 2.36064 2.37110 2.37420 Alpha virt. eigenvalues -- 2.38191 2.39153 2.39829 2.40857 2.43784 Alpha virt. eigenvalues -- 2.44902 2.46257 2.47532 2.49379 2.50824 Alpha virt. eigenvalues -- 2.52648 2.54431 2.56486 2.58067 2.59112 Alpha virt. eigenvalues -- 2.61793 2.63077 2.63746 2.64941 2.65635 Alpha virt. eigenvalues -- 2.67886 2.69173 2.70668 2.70943 2.72575 Alpha virt. eigenvalues -- 2.76952 2.79990 2.81358 2.81921 2.84903 Alpha virt. eigenvalues -- 2.85775 2.86541 2.88647 2.90955 2.91621 Alpha virt. eigenvalues -- 2.94764 2.96459 2.97952 3.00151 3.01129 Alpha virt. eigenvalues -- 3.02353 3.04213 3.06225 3.07827 3.10880 Alpha virt. eigenvalues -- 3.14744 3.15246 3.16385 3.17230 3.20802 Alpha virt. eigenvalues -- 3.22547 3.23813 3.25207 3.26749 3.28991 Alpha virt. eigenvalues -- 3.29798 3.30184 3.34229 3.35622 3.36807 Alpha virt. eigenvalues -- 3.38701 3.39211 3.40791 3.42933 3.43949 Alpha virt. eigenvalues -- 3.44362 3.45394 3.48499 3.50209 3.50473 Alpha virt. eigenvalues -- 3.51253 3.53329 3.53610 3.54557 3.55957 Alpha virt. eigenvalues -- 3.56384 3.58022 3.59831 3.60007 3.62115 Alpha virt. eigenvalues -- 3.63221 3.64402 3.65154 3.67455 3.68958 Alpha virt. eigenvalues -- 3.70257 3.71061 3.71630 3.74461 3.75159 Alpha virt. eigenvalues -- 3.75933 3.76738 3.78144 3.79940 3.80422 Alpha virt. eigenvalues -- 3.82262 3.82470 3.84916 3.85900 3.88250 Alpha virt. eigenvalues -- 3.89373 3.89674 3.92483 3.94034 3.94408 Alpha virt. eigenvalues -- 3.95226 3.95974 3.97333 4.01254 4.01978 Alpha virt. eigenvalues -- 4.02300 4.02444 4.05043 4.06368 4.07001 Alpha virt. eigenvalues -- 4.08436 4.09457 4.10198 4.11288 4.12636 Alpha virt. eigenvalues -- 4.13320 4.14670 4.15765 4.17200 4.19069 Alpha virt. eigenvalues -- 4.19761 4.22143 4.23249 4.26427 4.28465 Alpha virt. eigenvalues -- 4.30066 4.30921 4.32942 4.35115 4.36937 Alpha virt. eigenvalues -- 4.39120 4.40446 4.41372 4.42357 4.44330 Alpha virt. eigenvalues -- 4.44912 4.45237 4.48434 4.48742 4.51187 Alpha virt. eigenvalues -- 4.52658 4.54387 4.56005 4.56986 4.59614 Alpha virt. eigenvalues -- 4.60163 4.61181 4.61377 4.62499 4.65515 Alpha virt. eigenvalues -- 4.66765 4.67411 4.68368 4.71602 4.72557 Alpha virt. eigenvalues -- 4.75231 4.76646 4.77522 4.78995 4.81842 Alpha virt. eigenvalues -- 4.82963 4.85996 4.86904 4.87660 4.88493 Alpha virt. eigenvalues -- 4.89840 4.92893 4.94716 4.97338 4.97635 Alpha virt. eigenvalues -- 4.99323 5.01564 5.02646 5.03301 5.03618 Alpha virt. eigenvalues -- 5.06175 5.07621 5.10417 5.12356 5.13044 Alpha virt. eigenvalues -- 5.15729 5.18468 5.19014 5.19992 5.21757 Alpha virt. eigenvalues -- 5.22334 5.23482 5.23899 5.27342 5.28202 Alpha virt. eigenvalues -- 5.28689 5.32425 5.34203 5.35310 5.36725 Alpha virt. eigenvalues -- 5.38978 5.39711 5.42026 5.43833 5.47495 Alpha virt. eigenvalues -- 5.49928 5.53161 5.55798 5.57352 5.60522 Alpha virt. eigenvalues -- 5.61750 5.65925 5.66550 5.67535 5.69046 Alpha virt. eigenvalues -- 5.77881 5.82121 5.85665 5.87404 5.89708 Alpha virt. eigenvalues -- 5.90731 5.91859 5.92888 5.95981 5.97919 Alpha virt. eigenvalues -- 5.99836 6.02087 6.06243 6.08399 6.11817 Alpha virt. eigenvalues -- 6.20217 6.21273 6.23968 6.27650 6.29972 Alpha virt. eigenvalues -- 6.32474 6.36501 6.39452 6.42581 6.46315 Alpha virt. eigenvalues -- 6.48126 6.50932 6.53931 6.54710 6.56912 Alpha virt. eigenvalues -- 6.59215 6.60242 6.62561 6.64414 6.66571 Alpha virt. eigenvalues -- 6.67097 6.73479 6.76166 6.77275 6.78937 Alpha virt. eigenvalues -- 6.81705 6.83845 6.86477 6.91374 6.94513 Alpha virt. eigenvalues -- 6.96811 7.00695 7.01105 7.04883 7.05525 Alpha virt. eigenvalues -- 7.06136 7.13226 7.14589 7.18499 7.20297 Alpha virt. eigenvalues -- 7.23989 7.26095 7.29647 7.31623 7.37703 Alpha virt. eigenvalues -- 7.42669 7.48484 7.52488 7.65096 7.75568 Alpha virt. eigenvalues -- 7.80928 7.84111 7.99012 8.24196 8.33121 Alpha virt. eigenvalues -- 8.39631 13.61091 15.23391 15.46541 15.53203 Alpha virt. eigenvalues -- 17.39966 17.61937 17.75888 18.37474 19.22250 Beta occ. eigenvalues -- -19.37364 -19.31421 -19.31034 -19.30208 -10.36749 Beta occ. eigenvalues -- -10.35044 -10.30181 -10.29850 -10.27905 -1.28975 Beta occ. eigenvalues -- -1.23221 -1.01825 -0.97440 -0.88775 -0.84429 Beta occ. eigenvalues -- -0.80701 -0.72789 -0.68382 -0.61979 -0.61248 Beta occ. eigenvalues -- -0.59634 -0.57597 -0.57038 -0.55214 -0.51401 Beta occ. eigenvalues -- -0.50023 -0.49336 -0.48840 -0.47912 -0.47479 Beta occ. eigenvalues -- -0.46323 -0.43538 -0.42014 -0.38065 -0.36066 Beta occ. eigenvalues -- -0.35341 Beta virt. eigenvalues -- -0.04542 0.02504 0.03461 0.03566 0.04453 Beta virt. eigenvalues -- 0.05329 0.05534 0.05819 0.06527 0.06623 Beta virt. eigenvalues -- 0.07914 0.08224 0.10067 0.10370 0.10746 Beta virt. eigenvalues -- 0.10848 0.11394 0.11781 0.12285 0.12706 Beta virt. eigenvalues -- 0.13204 0.13984 0.14013 0.14641 0.14708 Beta virt. eigenvalues -- 0.15236 0.15580 0.16035 0.16436 0.16812 Beta virt. eigenvalues -- 0.17561 0.18401 0.19306 0.19510 0.20640 Beta virt. eigenvalues -- 0.20794 0.21624 0.21970 0.22485 0.22861 Beta virt. eigenvalues -- 0.23167 0.23539 0.24167 0.24558 0.24915 Beta virt. eigenvalues -- 0.25084 0.26107 0.26804 0.27657 0.27896 Beta virt. eigenvalues -- 0.28294 0.28592 0.28869 0.29054 0.29564 Beta virt. eigenvalues -- 0.29852 0.31126 0.31434 0.31842 0.32440 Beta virt. eigenvalues -- 0.33342 0.33464 0.33935 0.34238 0.35209 Beta virt. eigenvalues -- 0.35428 0.36127 0.36459 0.36945 0.37723 Beta virt. eigenvalues -- 0.38224 0.38653 0.39102 0.39304 0.39886 Beta virt. eigenvalues -- 0.40163 0.41160 0.41224 0.41596 0.42299 Beta virt. eigenvalues -- 0.42666 0.43012 0.43493 0.43912 0.44476 Beta virt. eigenvalues -- 0.45598 0.45888 0.46187 0.46680 0.47139 Beta virt. eigenvalues -- 0.47570 0.48671 0.48800 0.49005 0.49585 Beta virt. eigenvalues -- 0.50826 0.51033 0.51430 0.51771 0.52296 Beta virt. eigenvalues -- 0.52885 0.53536 0.53871 0.54697 0.55384 Beta virt. eigenvalues -- 0.55865 0.56029 0.56507 0.56942 0.57440 Beta virt. eigenvalues -- 0.57989 0.58342 0.59505 0.60510 0.61481 Beta virt. eigenvalues -- 0.61667 0.62418 0.62546 0.63059 0.64421 Beta virt. eigenvalues -- 0.64795 0.65194 0.65845 0.66938 0.67920 Beta virt. eigenvalues -- 0.69001 0.70306 0.71369 0.72252 0.72962 Beta virt. eigenvalues -- 0.73352 0.74493 0.74792 0.75144 0.76647 Beta virt. eigenvalues -- 0.77014 0.77575 0.77989 0.78827 0.79762 Beta virt. eigenvalues -- 0.80244 0.80508 0.81523 0.82186 0.82572 Beta virt. eigenvalues -- 0.83368 0.84065 0.84832 0.85252 0.86098 Beta virt. eigenvalues -- 0.86719 0.87039 0.87928 0.88119 0.89026 Beta virt. eigenvalues -- 0.89561 0.90251 0.90967 0.91267 0.91807 Beta virt. eigenvalues -- 0.92761 0.93238 0.93582 0.94699 0.94846 Beta virt. eigenvalues -- 0.95214 0.95998 0.96323 0.97010 0.97707 Beta virt. eigenvalues -- 0.98623 0.99892 1.00370 1.00955 1.01343 Beta virt. eigenvalues -- 1.02093 1.02375 1.02961 1.04010 1.04804 Beta virt. eigenvalues -- 1.05713 1.06296 1.07136 1.08017 1.08333 Beta virt. eigenvalues -- 1.08713 1.09697 1.11005 1.11379 1.11887 Beta virt. eigenvalues -- 1.12330 1.13013 1.13351 1.14286 1.15360 Beta virt. eigenvalues -- 1.15479 1.16692 1.16957 1.18063 1.18423 Beta virt. eigenvalues -- 1.19069 1.20073 1.20554 1.20842 1.21711 Beta virt. eigenvalues -- 1.22797 1.23239 1.24090 1.24972 1.25434 Beta virt. eigenvalues -- 1.25890 1.26962 1.28158 1.28827 1.29427 Beta virt. eigenvalues -- 1.30692 1.32131 1.32377 1.32997 1.33250 Beta virt. eigenvalues -- 1.34658 1.35702 1.36326 1.36875 1.37485 Beta virt. eigenvalues -- 1.39244 1.39608 1.40388 1.41135 1.43397 Beta virt. eigenvalues -- 1.43809 1.44419 1.45756 1.46312 1.46696 Beta virt. eigenvalues -- 1.47551 1.48496 1.49410 1.49492 1.50348 Beta virt. eigenvalues -- 1.51094 1.52900 1.53381 1.54297 1.55195 Beta virt. eigenvalues -- 1.55374 1.55821 1.56047 1.57035 1.57952 Beta virt. eigenvalues -- 1.58517 1.59361 1.60243 1.61017 1.61551 Beta virt. eigenvalues -- 1.62382 1.62990 1.63648 1.64029 1.65469 Beta virt. eigenvalues -- 1.66522 1.66690 1.67569 1.68431 1.69216 Beta virt. eigenvalues -- 1.69943 1.71305 1.72050 1.72603 1.73094 Beta virt. eigenvalues -- 1.74160 1.74752 1.76001 1.76436 1.77362 Beta virt. eigenvalues -- 1.77846 1.78399 1.79433 1.80065 1.80469 Beta virt. eigenvalues -- 1.81748 1.83142 1.84460 1.84817 1.85915 Beta virt. eigenvalues -- 1.87427 1.87452 1.88300 1.89388 1.90302 Beta virt. eigenvalues -- 1.90613 1.91696 1.92232 1.93904 1.94645 Beta virt. eigenvalues -- 1.95592 1.97434 1.97925 1.98726 1.99901 Beta virt. eigenvalues -- 2.00669 2.01789 2.02873 2.03618 2.05173 Beta virt. eigenvalues -- 2.06178 2.07121 2.07899 2.08916 2.10991 Beta virt. eigenvalues -- 2.11992 2.12864 2.14041 2.14654 2.15374 Beta virt. eigenvalues -- 2.16343 2.17739 2.18177 2.18903 2.19663 Beta virt. eigenvalues -- 2.21682 2.22275 2.22832 2.24284 2.25455 Beta virt. eigenvalues -- 2.26810 2.27695 2.28663 2.29352 2.30763 Beta virt. eigenvalues -- 2.32017 2.32484 2.33857 2.36184 2.37307 Beta virt. eigenvalues -- 2.37541 2.38495 2.39450 2.39988 2.40976 Beta virt. eigenvalues -- 2.44140 2.45050 2.46608 2.47809 2.49957 Beta virt. eigenvalues -- 2.51204 2.52801 2.54843 2.56707 2.58298 Beta virt. eigenvalues -- 2.59459 2.61982 2.63384 2.63922 2.65194 Beta virt. eigenvalues -- 2.65880 2.68188 2.69565 2.70884 2.71459 Beta virt. eigenvalues -- 2.72803 2.77144 2.80441 2.81685 2.82282 Beta virt. eigenvalues -- 2.85239 2.85922 2.86955 2.88960 2.91273 Beta virt. eigenvalues -- 2.91785 2.94965 2.96724 2.98040 3.00384 Beta virt. eigenvalues -- 3.01383 3.02617 3.04572 3.06415 3.07982 Beta virt. eigenvalues -- 3.11262 3.14830 3.15322 3.16551 3.17303 Beta virt. eigenvalues -- 3.20877 3.22696 3.23884 3.25345 3.27188 Beta virt. eigenvalues -- 3.29050 3.30203 3.30557 3.34410 3.35747 Beta virt. eigenvalues -- 3.37017 3.38927 3.39575 3.41159 3.42989 Beta virt. eigenvalues -- 3.44107 3.44568 3.45451 3.48576 3.50263 Beta virt. eigenvalues -- 3.50531 3.51374 3.53376 3.53642 3.54642 Beta virt. eigenvalues -- 3.56043 3.56443 3.58083 3.59901 3.60053 Beta virt. eigenvalues -- 3.62203 3.63340 3.64432 3.65252 3.67505 Beta virt. eigenvalues -- 3.69028 3.70324 3.71080 3.71771 3.74489 Beta virt. eigenvalues -- 3.75178 3.75986 3.76805 3.78177 3.79978 Beta virt. eigenvalues -- 3.80478 3.82322 3.82519 3.84983 3.85998 Beta virt. eigenvalues -- 3.88290 3.89466 3.89820 3.92565 3.94133 Beta virt. eigenvalues -- 3.94499 3.95295 3.96051 3.97367 4.01343 Beta virt. eigenvalues -- 4.02062 4.02371 4.02471 4.05108 4.06423 Beta virt. eigenvalues -- 4.07119 4.08474 4.09490 4.10275 4.11364 Beta virt. eigenvalues -- 4.12711 4.13388 4.14706 4.15859 4.17262 Beta virt. eigenvalues -- 4.19170 4.19815 4.22269 4.23329 4.26536 Beta virt. eigenvalues -- 4.28566 4.30308 4.30971 4.33226 4.35404 Beta virt. eigenvalues -- 4.37095 4.39146 4.40764 4.41442 4.42615 Beta virt. eigenvalues -- 4.44451 4.45104 4.45336 4.48486 4.49031 Beta virt. eigenvalues -- 4.51292 4.52758 4.54711 4.56084 4.57104 Beta virt. eigenvalues -- 4.59885 4.60354 4.61407 4.61696 4.62610 Beta virt. eigenvalues -- 4.65642 4.66810 4.67625 4.68764 4.71851 Beta virt. eigenvalues -- 4.72724 4.75471 4.76699 4.77642 4.80964 Beta virt. eigenvalues -- 4.82073 4.83071 4.86036 4.87360 4.88183 Beta virt. eigenvalues -- 4.88602 4.89946 4.93541 4.94793 4.97403 Beta virt. eigenvalues -- 4.97877 4.99499 5.01701 5.02799 5.03525 Beta virt. eigenvalues -- 5.03735 5.06244 5.07803 5.10533 5.12415 Beta virt. eigenvalues -- 5.13097 5.15760 5.18510 5.19093 5.20128 Beta virt. eigenvalues -- 5.21794 5.22392 5.23582 5.23973 5.27386 Beta virt. eigenvalues -- 5.28281 5.28757 5.32474 5.34234 5.35377 Beta virt. eigenvalues -- 5.36850 5.39020 5.39763 5.42111 5.43908 Beta virt. eigenvalues -- 5.47654 5.49957 5.53182 5.55815 5.57392 Beta virt. eigenvalues -- 5.60595 5.61829 5.65965 5.66666 5.67758 Beta virt. eigenvalues -- 5.69071 5.78244 5.82180 5.86175 5.87543 Beta virt. eigenvalues -- 5.89917 5.90928 5.91987 5.92961 5.96010 Beta virt. eigenvalues -- 5.98221 6.00491 6.03769 6.06867 6.09189 Beta virt. eigenvalues -- 6.11952 6.20618 6.21941 6.25104 6.29471 Beta virt. eigenvalues -- 6.31619 6.35063 6.37129 6.40264 6.43171 Beta virt. eigenvalues -- 6.46653 6.49448 6.51370 6.54312 6.55197 Beta virt. eigenvalues -- 6.57476 6.60252 6.61582 6.64484 6.65265 Beta virt. eigenvalues -- 6.66909 6.68733 6.74458 6.77026 6.78431 Beta virt. eigenvalues -- 6.79806 6.83233 6.86549 6.91265 6.92663 Beta virt. eigenvalues -- 6.95000 6.98729 7.01175 7.03131 7.05219 Beta virt. eigenvalues -- 7.05903 7.07867 7.13392 7.15132 7.20375 Beta virt. eigenvalues -- 7.23489 7.24586 7.27167 7.30921 7.33566 Beta virt. eigenvalues -- 7.38930 7.43572 7.50531 7.53103 7.65215 Beta virt. eigenvalues -- 7.75786 7.81607 7.84453 8.00359 8.24263 Beta virt. eigenvalues -- 8.34050 8.39745 13.63713 15.24638 15.46778 Beta virt. eigenvalues -- 15.53259 17.39961 17.61957 17.75884 18.37472 Beta virt. eigenvalues -- 19.22268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376166 0.409655 -0.011592 0.002434 -0.013539 -0.011275 2 C 0.409655 6.504879 0.414774 0.437000 -0.448345 -0.162486 3 H -0.011592 0.414774 0.384550 -0.006643 -0.038309 0.005534 4 H 0.002434 0.437000 -0.006643 0.369395 -0.013747 -0.020610 5 C -0.013539 -0.448345 -0.038309 -0.013747 5.790870 0.288309 6 H -0.011275 -0.162486 0.005534 -0.020610 0.288309 0.664701 7 C -0.001152 0.117384 -0.020864 0.008101 -0.033126 -0.104527 8 H -0.000710 -0.077315 -0.032594 0.000939 0.019474 0.013701 9 H -0.017201 -0.007551 0.007108 0.001178 -0.017440 -0.009405 10 C 0.001609 -0.000863 0.009572 -0.001430 0.074251 0.039268 11 H 0.001281 0.008462 0.000015 0.000229 -0.035246 -0.001795 12 C 0.001279 -0.008104 -0.004461 0.000366 -0.060789 -0.009132 13 H 0.000624 0.003541 -0.000452 0.000165 -0.009055 -0.002090 14 H 0.000694 0.001456 -0.000916 0.000079 0.008327 -0.054463 15 H -0.000309 -0.002700 -0.000085 -0.000116 0.007857 0.005608 16 O -0.006571 0.036682 0.013612 -0.021964 -0.280975 0.030769 17 O 0.006834 0.005930 0.009084 0.000420 -0.090450 0.000057 18 H -0.001076 0.000546 -0.001617 0.000702 0.021929 -0.001796 19 O 0.000014 0.008688 0.001690 0.000200 0.031131 -0.003106 20 O 0.000302 -0.000230 -0.000142 -0.000251 0.004028 -0.002374 7 8 9 10 11 12 1 H -0.001152 -0.000710 -0.017201 0.001609 0.001281 0.001279 2 C 0.117384 -0.077315 -0.007551 -0.000863 0.008462 -0.008104 3 H -0.020864 -0.032594 0.007108 0.009572 0.000015 -0.004461 4 H 0.008101 0.000939 0.001178 -0.001430 0.000229 0.000366 5 C -0.033126 0.019474 -0.017440 0.074251 -0.035246 -0.060789 6 H -0.104527 0.013701 -0.009405 0.039268 -0.001795 -0.009132 7 C 5.948143 0.464715 0.250703 -0.201986 -0.106674 0.117011 8 H 0.464715 0.734947 -0.126346 -0.061930 -0.047034 0.026780 9 H 0.250703 -0.126346 0.756313 -0.198479 -0.067025 0.014280 10 C -0.201986 -0.061930 -0.198479 5.977462 0.413261 -0.266481 11 H -0.106674 -0.047034 -0.067025 0.413261 0.700922 -0.135590 12 C 0.117011 0.026780 0.014280 -0.266481 -0.135590 6.074959 13 H 0.012338 0.005643 -0.015910 0.003730 0.004710 0.365987 14 H -0.031356 0.002368 0.004744 0.015720 -0.000465 0.312989 15 H 0.009632 -0.000432 0.010489 -0.077949 -0.051076 0.506773 16 O 0.031701 0.003330 -0.012049 -0.025028 0.012347 0.018310 17 O -0.018792 -0.020404 0.002423 0.017162 0.002505 -0.001482 18 H -0.006549 0.000870 0.006171 -0.010712 -0.000711 0.000454 19 O -0.023233 -0.024367 0.008188 0.002923 -0.116946 0.069502 20 O -0.005861 -0.062132 0.017998 -0.047566 0.031779 -0.001452 13 14 15 16 17 18 1 H 0.000624 0.000694 -0.000309 -0.006571 0.006834 -0.001076 2 C 0.003541 0.001456 -0.002700 0.036682 0.005930 0.000546 3 H -0.000452 -0.000916 -0.000085 0.013612 0.009084 -0.001617 4 H 0.000165 0.000079 -0.000116 -0.021964 0.000420 0.000702 5 C -0.009055 0.008327 0.007857 -0.280975 -0.090450 0.021929 6 H -0.002090 -0.054463 0.005608 0.030769 0.000057 -0.001796 7 C 0.012338 -0.031356 0.009632 0.031701 -0.018792 -0.006549 8 H 0.005643 0.002368 -0.000432 0.003330 -0.020404 0.000870 9 H -0.015910 0.004744 0.010489 -0.012049 0.002423 0.006171 10 C 0.003730 0.015720 -0.077949 -0.025028 0.017162 -0.010712 11 H 0.004710 -0.000465 -0.051076 0.012347 0.002505 -0.000711 12 C 0.365987 0.312989 0.506773 0.018310 -0.001482 0.000454 13 H 0.355207 -0.002842 -0.016284 0.000589 -0.000457 -0.000284 14 H -0.002842 0.446188 -0.033943 0.013510 -0.000983 0.000359 15 H -0.016284 -0.033943 0.481672 -0.001050 0.000092 0.000223 16 O 0.000589 0.013510 -0.001050 8.887319 -0.197687 0.028120 17 O -0.000457 -0.000983 0.000092 -0.197687 8.499384 0.174793 18 H -0.000284 0.000359 0.000223 0.028120 0.174793 0.557740 19 O -0.005276 0.016305 0.022688 -0.022812 0.004988 -0.000755 20 O -0.000451 -0.003392 -0.002813 0.007419 -0.009562 0.003459 19 20 1 H 0.000014 0.000302 2 C 0.008688 -0.000230 3 H 0.001690 -0.000142 4 H 0.000200 -0.000251 5 C 0.031131 0.004028 6 H -0.003106 -0.002374 7 C -0.023233 -0.005861 8 H -0.024367 -0.062132 9 H 0.008188 0.017998 10 C 0.002923 -0.047566 11 H -0.116946 0.031779 12 C 0.069502 -0.001452 13 H -0.005276 -0.000451 14 H 0.016305 -0.003392 15 H 0.022688 -0.002813 16 O -0.022812 0.007419 17 O 0.004988 -0.009562 18 H -0.000755 0.003459 19 O 8.555182 -0.340168 20 O -0.340168 8.839593 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000041 -0.001124 -0.000038 -0.000401 0.000997 0.000377 2 C -0.001124 0.007915 0.000720 0.004099 -0.007592 -0.000287 3 H -0.000038 0.000720 0.000401 0.000092 -0.000500 -0.000165 4 H -0.000401 0.004099 0.000092 0.002187 -0.005272 -0.000541 5 C 0.000997 -0.007592 -0.000500 -0.005272 0.009621 0.005247 6 H 0.000377 -0.000287 -0.000165 -0.000541 0.005247 -0.003740 7 C 0.000945 -0.001392 -0.000311 -0.000357 -0.001715 0.000706 8 H 0.000013 0.006670 0.000699 0.000619 -0.002842 -0.003149 9 H -0.000230 -0.010805 -0.000695 -0.000936 0.003910 0.006232 10 C -0.000675 0.005436 0.000067 0.000847 -0.001517 -0.004691 11 H -0.000027 -0.000134 -0.000004 -0.000017 0.000195 -0.000042 12 C 0.000077 -0.000978 -0.000040 -0.000066 -0.001081 0.000219 13 H 0.000030 0.000735 0.000018 0.000057 0.000174 -0.001264 14 H 0.000010 -0.000306 -0.000032 -0.000042 -0.000002 0.000649 15 H -0.000006 -0.000007 0.000000 0.000015 0.000113 0.000070 16 O -0.000044 0.000695 -0.000045 0.000800 -0.002016 -0.001151 17 O 0.000037 -0.001193 -0.000071 -0.000643 0.001592 0.000275 18 H 0.000005 0.000720 -0.000025 0.000175 -0.000345 -0.000597 19 O -0.000047 0.001942 0.000172 0.000247 -0.000974 -0.000046 20 O 0.000050 -0.003390 -0.000374 -0.000334 0.001133 0.001163 7 8 9 10 11 12 1 H 0.000945 0.000013 -0.000230 -0.000675 -0.000027 0.000077 2 C -0.001392 0.006670 -0.010805 0.005436 -0.000134 -0.000978 3 H -0.000311 0.000699 -0.000695 0.000067 -0.000004 -0.000040 4 H -0.000357 0.000619 -0.000936 0.000847 -0.000017 -0.000066 5 C -0.001715 -0.002842 0.003910 -0.001517 0.000195 -0.001081 6 H 0.000706 -0.003149 0.006232 -0.004691 -0.000042 0.000219 7 C 0.011891 0.008048 -0.017225 0.010415 0.001390 0.001652 8 H 0.008048 -0.007416 0.001255 -0.004772 -0.000840 -0.000712 9 H -0.017225 0.001255 0.002563 0.013210 0.001448 0.000430 10 C 0.010415 -0.004772 0.013210 -0.007160 -0.000622 -0.014656 11 H 0.001390 -0.000840 0.001448 -0.000622 0.003029 0.001482 12 C 0.001652 -0.000712 0.000430 -0.014656 0.001482 0.011891 13 H -0.001063 0.000164 -0.001555 0.006410 -0.000025 -0.006244 14 H 0.001199 0.000057 -0.000323 -0.002117 0.000576 0.001541 15 H -0.000600 0.000048 -0.000057 -0.000230 0.000015 0.002524 16 O 0.000552 -0.001560 0.001699 -0.003542 0.000168 0.001959 17 O -0.000265 -0.000508 0.000373 0.000618 -0.000105 -0.000019 18 H 0.000799 0.000760 -0.000474 0.000149 -0.000264 -0.000022 19 O 0.008478 0.003465 -0.003529 -0.029105 -0.003712 0.005536 20 O -0.008440 0.000660 0.001031 0.024965 -0.004074 -0.001719 13 14 15 16 17 18 1 H 0.000030 0.000010 -0.000006 -0.000044 0.000037 0.000005 2 C 0.000735 -0.000306 -0.000007 0.000695 -0.001193 0.000720 3 H 0.000018 -0.000032 0.000000 -0.000045 -0.000071 -0.000025 4 H 0.000057 -0.000042 0.000015 0.000800 -0.000643 0.000175 5 C 0.000174 -0.000002 0.000113 -0.002016 0.001592 -0.000345 6 H -0.001264 0.000649 0.000070 -0.001151 0.000275 -0.000597 7 C -0.001063 0.001199 -0.000600 0.000552 -0.000265 0.000799 8 H 0.000164 0.000057 0.000048 -0.001560 -0.000508 0.000760 9 H -0.001555 -0.000323 -0.000057 0.001699 0.000373 -0.000474 10 C 0.006410 -0.002117 -0.000230 -0.003542 0.000618 0.000149 11 H -0.000025 0.000576 0.000015 0.000168 -0.000105 -0.000264 12 C -0.006244 0.001541 0.002524 0.001959 -0.000019 -0.000022 13 H 0.002794 -0.000123 -0.000033 -0.000376 -0.000019 0.000088 14 H -0.000123 -0.001050 -0.000851 0.000409 0.000071 -0.000111 15 H -0.000033 -0.000851 -0.000243 0.000025 0.000009 0.000016 16 O -0.000376 0.000409 0.000025 0.011282 -0.001146 -0.000600 17 O -0.000019 0.000071 0.000009 -0.001146 0.006093 0.001235 18 H 0.000088 -0.000111 0.000016 -0.000600 0.001235 -0.003409 19 O -0.000215 -0.000188 -0.001520 -0.006237 0.000279 0.004121 20 O 0.000033 -0.000383 0.001127 0.005468 -0.001816 -0.005662 19 20 1 H -0.000047 0.000050 2 C 0.001942 -0.003390 3 H 0.000172 -0.000374 4 H 0.000247 -0.000334 5 C -0.000974 0.001133 6 H -0.000046 0.001163 7 C 0.008478 -0.008440 8 H 0.003465 0.000660 9 H -0.003529 0.001031 10 C -0.029105 0.024965 11 H -0.003712 -0.004074 12 C 0.005536 -0.001719 13 H -0.000215 0.000033 14 H -0.000188 -0.000383 15 H -0.001520 0.001127 16 O -0.006237 0.005468 17 O 0.000279 -0.001816 18 H 0.004121 -0.005662 19 O 0.519635 -0.185263 20 O -0.185263 0.850753 Mulliken charges and spin densities: 1 2 1 H 0.262533 -0.000092 2 C -1.241402 0.001723 3 H 0.271735 -0.000130 4 H 0.243551 0.000532 5 C 0.794844 -0.000875 6 H 0.335112 -0.000734 7 C -0.405607 0.014708 8 H 0.180499 0.000658 9 H 0.391811 -0.003678 10 C 0.337466 -0.006970 11 H 0.387051 -0.001564 12 C -1.021197 0.001772 13 H 0.300567 -0.000414 14 H 0.305621 -0.001016 15 H 0.141725 0.000415 16 O -0.515571 0.006339 17 O -0.383855 0.004796 18 H 0.228136 -0.003441 19 O -0.184834 0.313040 20 O -0.428184 0.674929 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.463582 0.002034 5 C 1.129955 -0.001608 7 C 0.166702 0.011688 10 C 0.724517 -0.008534 12 C -0.273284 0.000757 16 O -0.515571 0.006339 17 O -0.155719 0.001355 19 O -0.184834 0.313040 20 O -0.428184 0.674929 Electronic spatial extent (au): = 1264.3729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7488 Y= -3.7721 Z= 1.2973 Tot= 4.0586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6189 YY= -54.1746 ZZ= -55.8821 XY= 0.9968 XZ= 1.6950 YZ= 0.2591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3937 YY= 1.0506 ZZ= -0.6569 XY= 0.9968 XZ= 1.6950 YZ= 0.2591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5618 YYY= 10.2907 ZZZ= -1.3647 XYY= -1.3404 XXY= -9.0969 XXZ= 0.6983 XZZ= -3.3629 YZZ= 1.4529 YYZ= -1.3939 XYZ= 3.4145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.0888 YYYY= -478.1481 ZZZZ= -222.8436 XXXY= 3.0265 XXXZ= -10.5078 YYYX= -0.6780 YYYZ= -4.4243 ZZZX= -5.5702 ZZZY= 0.9142 XXYY= -245.3408 XXZZ= -185.2962 YYZZ= -117.1312 XXYZ= 3.2971 YYXZ= 3.4633 ZZXY= -0.9011 N-N= 5.162671158281D+02 E-N=-2.199407515143D+03 KE= 4.950163816696D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14532 -0.05186 -0.04847 2 C(13) 0.00137 1.53844 0.54895 0.51317 3 H(1) -0.00002 -0.10325 -0.03684 -0.03444 4 H(1) 0.00005 0.21758 0.07764 0.07258 5 C(13) -0.00077 -0.86685 -0.30931 -0.28915 6 H(1) 0.00007 0.32641 0.11647 0.10888 7 C(13) 0.00230 2.58360 0.92189 0.86180 8 H(1) -0.00030 -1.32871 -0.47412 -0.44321 9 H(1) -0.00047 -2.08500 -0.74398 -0.69548 10 C(13) -0.01056 -11.86928 -4.23525 -3.95916 11 H(1) 0.00502 22.41692 7.99891 7.47748 12 C(13) -0.00083 -0.92886 -0.33144 -0.30983 13 H(1) -0.00045 -2.00688 -0.71610 -0.66942 14 H(1) -0.00016 -0.70608 -0.25195 -0.23552 15 H(1) -0.00009 -0.39630 -0.14141 -0.13219 16 O(17) 0.00215 -1.30088 -0.46419 -0.43393 17 O(17) -0.00299 1.81072 0.64611 0.60399 18 H(1) -0.00051 -2.28114 -0.81397 -0.76091 19 O(17) 0.04262 -25.83349 -9.21803 -8.61713 20 O(17) 0.03967 -24.04680 -8.58050 -8.02115 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000989 -0.000032 -0.000957 2 Atom 0.003405 -0.001407 -0.001998 3 Atom 0.002506 -0.001185 -0.001321 4 Atom 0.001560 -0.000647 -0.000914 5 Atom 0.003702 -0.000393 -0.003309 6 Atom 0.000760 0.001083 -0.001842 7 Atom 0.017522 -0.006933 -0.010589 8 Atom 0.002907 -0.000629 -0.002278 9 Atom -0.001119 0.003034 -0.001916 10 Atom -0.007983 0.015481 -0.007498 11 Atom -0.010125 0.012552 -0.002427 12 Atom -0.004458 0.008675 -0.004217 13 Atom -0.002300 0.004661 -0.002361 14 Atom -0.003947 0.004612 -0.000665 15 Atom -0.002913 0.005832 -0.002919 16 Atom 0.037962 -0.020116 -0.017847 17 Atom 0.031609 -0.018737 -0.012872 18 Atom 0.019091 -0.010388 -0.008702 19 Atom 1.522824 -0.805937 -0.716887 20 Atom 2.569588 -1.396320 -1.173268 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001488 0.000458 -0.000375 2 Atom -0.001699 0.001015 -0.000116 3 Atom -0.001074 0.000924 -0.000135 4 Atom -0.001031 -0.000301 0.000096 5 Atom -0.004444 -0.000769 0.000326 6 Atom -0.003168 -0.001207 0.001210 7 Atom -0.003566 0.015669 -0.002088 8 Atom -0.008816 0.008259 -0.004473 9 Atom -0.003275 0.002062 -0.003464 10 Atom -0.006247 0.003602 -0.004981 11 Atom 0.003676 -0.001231 -0.010601 12 Atom -0.000581 -0.000780 0.003709 13 Atom -0.000299 -0.000149 0.000973 14 Atom -0.001655 -0.001139 0.006081 15 Atom 0.004015 0.001480 0.003989 16 Atom -0.014760 -0.016127 0.003111 17 Atom 0.005329 -0.018279 -0.001337 18 Atom 0.006105 -0.013273 -0.001422 19 Atom 0.304289 -0.652470 -0.121137 20 Atom 0.439432 -1.019224 -0.135536 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.599 -0.214 -0.200 0.3827 0.7209 0.5777 1 H(1) Bbb -0.0010 -0.556 -0.198 -0.185 -0.4650 -0.3900 0.7948 Bcc 0.0022 1.154 0.412 0.385 0.7983 -0.5728 0.1860 Baa -0.0023 -0.306 -0.109 -0.102 -0.2842 -0.4421 0.8507 2 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 0.1781 0.8475 0.5000 Bcc 0.0041 0.551 0.197 0.184 0.9421 -0.2936 0.1622 Baa -0.0016 -0.858 -0.306 -0.286 -0.3187 -0.5670 0.7596 3 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.0704 0.7850 0.6155 Bcc 0.0030 1.598 0.570 0.533 0.9453 -0.2496 0.2103 Baa -0.0011 -0.564 -0.201 -0.188 0.3784 0.9071 0.1841 4 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 0.0306 -0.2110 0.9770 Bcc 0.0020 1.068 0.381 0.356 0.9251 -0.3641 -0.1076 Baa -0.0035 -0.465 -0.166 -0.155 0.3423 0.4052 0.8477 5 C(13) Bbb -0.0032 -0.423 -0.151 -0.141 0.4212 0.7403 -0.5240 Bcc 0.0066 0.888 0.317 0.296 0.8399 -0.5364 -0.0828 Baa -0.0023 -1.239 -0.442 -0.413 0.5123 0.1782 0.8401 6 H(1) Bbb -0.0022 -1.189 -0.424 -0.396 0.5414 0.6923 -0.4771 Bcc 0.0045 2.428 0.866 0.810 -0.6666 0.6992 0.2582 Baa -0.0176 -2.362 -0.843 -0.788 -0.4033 0.0441 0.9140 7 C(13) Bbb -0.0074 -0.998 -0.356 -0.333 0.1343 0.9909 0.0115 Bcc 0.0250 3.361 1.199 1.121 0.9052 -0.1274 0.4055 Baa -0.0091 -4.876 -1.740 -1.627 0.7032 0.4314 -0.5652 8 H(1) Bbb -0.0059 -3.166 -1.130 -1.056 0.0959 0.7300 0.6766 Bcc 0.0151 8.042 2.870 2.683 0.7045 -0.5300 0.4720 Baa -0.0038 -2.035 -0.726 -0.679 -0.3224 0.3000 0.8978 9 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 0.8371 0.5332 0.1224 Bcc 0.0067 3.584 1.279 1.195 -0.4419 0.7910 -0.4230 Baa -0.0114 -1.533 -0.547 -0.511 0.7739 0.0631 -0.6301 10 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.5802 0.3280 0.7455 Bcc 0.0183 2.457 0.877 0.820 -0.2537 0.9426 -0.2173 Baa -0.0108 -5.741 -2.049 -1.915 0.9704 -0.2084 -0.1217 11 H(1) Bbb -0.0078 -4.159 -1.484 -1.387 0.2017 0.4236 0.8831 Bcc 0.0186 9.900 3.532 3.302 0.1325 0.8815 -0.4532 Baa -0.0056 -0.745 -0.266 -0.249 0.4960 -0.2000 0.8450 12 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 0.8666 0.1744 -0.4675 Bcc 0.0097 1.303 0.465 0.434 -0.0538 0.9641 0.2599 Baa -0.0025 -1.357 -0.484 -0.453 0.4238 -0.1040 0.8998 13 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.9047 0.0974 -0.4148 Bcc 0.0048 2.565 0.915 0.856 -0.0445 0.9898 0.1353 Baa -0.0047 -2.487 -0.887 -0.829 0.1077 -0.5317 0.8400 14 H(1) Bbb -0.0043 -2.271 -0.810 -0.757 0.9821 0.1880 -0.0069 Bcc 0.0089 4.757 1.698 1.587 -0.1543 0.8258 0.5425 Baa -0.0045 -2.416 -0.862 -0.806 0.6526 -0.4790 0.5871 15 H(1) Bbb -0.0044 -2.346 -0.837 -0.782 -0.6771 -0.0210 0.7356 Bcc 0.0089 4.761 1.699 1.588 0.3400 0.8776 0.3380 Baa -0.0239 1.731 0.618 0.577 0.3023 0.8874 0.3481 16 O(17) Bbb -0.0218 1.578 0.563 0.526 0.1441 -0.4036 0.9035 Bcc 0.0457 -3.309 -1.181 -1.104 0.9422 -0.2230 -0.2499 Baa -0.0199 1.439 0.513 0.480 0.3132 -0.6492 0.6931 17 O(17) Bbb -0.0188 1.360 0.485 0.454 0.1517 0.7547 0.6383 Bcc 0.0387 -2.799 -0.999 -0.934 0.9375 0.0948 -0.3349 Baa -0.0143 -7.645 -2.728 -2.550 0.3992 -0.3066 0.8641 18 H(1) Bbb -0.0112 -5.950 -2.123 -1.985 -0.0359 0.9365 0.3489 Bcc 0.0255 13.596 4.851 4.535 0.9162 0.1703 -0.3628 Baa -0.9140 66.139 23.600 22.061 0.1691 0.4854 0.8578 19 O(17) Bbb -0.8266 59.811 21.342 19.951 -0.2351 0.8651 -0.4432 Bcc 1.7406 -125.949 -44.942 -42.012 0.9572 0.1268 -0.2604 Baa -1.4629 105.855 37.772 35.309 0.0667 0.7928 0.6058 20 O(17) Bbb -1.4156 102.431 36.550 34.167 0.2597 -0.6000 0.7567 Bcc 2.8785 -208.285 -74.321 -69.476 0.9634 0.1068 -0.2459 --------------------------------------------------------------------------------- 1\1\GINC-NODE375\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.5778107 569,-1.8074225754,0.9907095141\C,2.5118501136,-0.8737628048,0.43156505 61\H,2.7302507349,-0.048743594,1.1072867112\H,3.2635780006,-0.88609336 07,-0.3556713793\C,1.1265778154,-0.7203189679,-0.1723686174\H,0.939919 4258,-1.5547561174,-0.8529279555\C,0.041621523,-0.6764140248,0.8997521 788\H,0.2356519939,0.1499834016,1.5839811171\H,0.1134516306,-1.5910756 539,1.4922173377\C,-1.3966206239,-0.5731700545,0.4118869777\H,-2.06258 33976,-0.6519552816,1.2722862472\C,-1.7978272723,-1.5511091685,-0.6696 701939\H,-1.5881216882,-2.5678239115,-0.3388796961\H,-1.2451013542,-1. 362805459,-1.5885802644\H,-2.8615904202,-1.4718754868,-0.8854040224\O, 1.0546971419,0.3819966627,-1.0706235617\O,1.3463870637,1.5813600874,-0 .3627519035\H,0.4676333713,1.9670255445,-0.2502493082\O,-1.6677491286, 0.7497173694,-0.1575563777\O,-1.4997236866,1.7077123954,0.7034881404\\ Version=EM64L-G09RevD.01\State=2-A\HF=-497.8665547\S2=0.7548\S2-1=0.\S 2A=0.750015\RMSD=7.729e-09\RMSF=5.340e-06\Dipole=-0.3537559,-1.4765255 ,0.4943755\Quadrupole=-0.1596944,0.7031146,-0.5434202,0.7711661,1.2732 956,0.1339036\PG=C01 [X(C5H11O4)]\\@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 2 days 20 hours 3 minutes 22.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:33:07 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-r004.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.5778107569,-1.8074225754,0.9907095141 C,0,2.5118501136,-0.8737628048,0.4315650561 H,0,2.7302507349,-0.048743594,1.1072867112 H,0,3.2635780006,-0.8860933607,-0.3556713793 C,0,1.1265778154,-0.7203189679,-0.1723686174 H,0,0.9399194258,-1.5547561174,-0.8529279555 C,0,0.041621523,-0.6764140248,0.8997521788 H,0,0.2356519939,0.1499834016,1.5839811171 H,0,0.1134516306,-1.5910756539,1.4922173377 C,0,-1.3966206239,-0.5731700545,0.4118869777 H,0,-2.0625833976,-0.6519552816,1.2722862472 C,0,-1.7978272723,-1.5511091685,-0.6696701939 H,0,-1.5881216882,-2.5678239115,-0.3388796961 H,0,-1.2451013542,-1.362805459,-1.5885802644 H,0,-2.8615904202,-1.4718754868,-0.8854040224 O,0,1.0546971419,0.3819966627,-1.0706235617 O,0,1.3463870637,1.5813600874,-0.3627519035 H,0,0.4676333713,1.9670255445,-0.2502493082 O,0,-1.6677491286,0.7497173694,-0.1575563777 O,0,-1.4997236866,1.7077123954,0.7034881404 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.519 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5259 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4238 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5222 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5123 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4655 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4229 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9662 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.299 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5747 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6268 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2175 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5995 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6843 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0837 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.0405 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.8381 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0302 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7591 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.9322 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.6496 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.6454 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.0763 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.6506 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.4177 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.5337 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.0258 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 108.6098 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.849 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.1337 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.8186 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 104.9938 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 104.877 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.5869 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.9212 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.732 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6585 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.4364 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.4409 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.1705 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 102.0008 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5952 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.4925 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.0806 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.3517 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.3824 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.0445 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.5232 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 59.3133 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.1136 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.546 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.228 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -57.3795 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -177.9384 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 179.3859 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 63.7784 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -56.7804 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -69.0068 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 175.3857 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 54.8269 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.1281 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -177.0148 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 66.0047 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 174.4087 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 48.9688 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -70.5778 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -61.1897 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 173.3704 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 53.8238 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 53.2932 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -72.1466 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 168.3068 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 54.811 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -65.1607 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 174.3885 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -69.493 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 170.5352 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 50.0845 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) 177.7145 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 57.7427 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -62.7081 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -60.5678 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 56.6723 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 173.5346 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -103.3421 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 2.577811 -1.807423 0.990710 2 6 0 2.511850 -0.873763 0.431565 3 1 0 2.730251 -0.048744 1.107287 4 1 0 3.263578 -0.886093 -0.355671 5 6 0 1.126578 -0.720319 -0.172369 6 1 0 0.939919 -1.554756 -0.852928 7 6 0 0.041622 -0.676414 0.899752 8 1 0 0.235652 0.149983 1.583981 9 1 0 0.113452 -1.591076 1.492217 10 6 0 -1.396621 -0.573170 0.411887 11 1 0 -2.062583 -0.651955 1.272286 12 6 0 -1.797827 -1.551109 -0.669670 13 1 0 -1.588122 -2.567824 -0.338880 14 1 0 -1.245101 -1.362805 -1.588580 15 1 0 -2.861590 -1.471875 -0.885404 16 8 0 1.054697 0.381997 -1.070624 17 8 0 1.346387 1.581360 -0.362752 18 1 0 0.467633 1.967026 -0.250249 19 8 0 -1.667749 0.749717 -0.157556 20 8 0 -1.499724 1.707712 0.703488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090282 0.000000 3 H 1.769118 1.088557 0.000000 4 H 1.769708 1.088572 1.768004 0.000000 5 C 2.154210 1.518967 2.158772 2.151244 0.000000 6 H 2.479017 2.141177 3.052180 2.468555 1.092835 7 C 2.778437 2.521939 2.768712 3.464254 1.525943 8 H 3.109520 2.749036 2.547499 3.742198 2.153123 9 H 2.524160 2.718793 3.061796 3.719541 2.134359 10 C 4.201728 3.920062 4.217780 4.733341 2.594135 11 H 4.790370 4.656335 4.833461 5.574322 3.501778 12 C 4.687085 4.499426 5.090989 5.114554 3.080530 13 H 4.438582 4.502577 5.204373 5.134928 3.287947 14 H 4.633042 4.293581 4.979747 4.698458 2.836072 15 H 5.763634 5.564711 6.104491 6.175876 4.120527 16 O 3.370835 2.440655 2.781422 2.645442 1.423773 17 O 3.851248 2.831408 2.594866 3.124740 2.319976 18 H 4.498809 3.565638 3.320492 3.996087 2.768049 19 O 5.087461 4.522367 4.645403 5.199338 3.157450 20 O 5.391193 4.778146 4.597921 5.526182 3.682380 6 7 8 9 10 6 H 0.000000 7 C 2.156458 0.000000 8 H 3.056249 1.090298 0.000000 9 H 2.486780 1.092145 1.747753 0.000000 10 C 2.832435 1.522239 2.135666 2.117443 0.000000 11 H 3.787692 2.137068 2.454006 2.380220 1.090871 12 C 2.743876 2.571332 3.479612 2.885887 1.512315 13 H 2.771560 2.787060 3.796053 2.683711 2.139852 14 H 2.313514 2.884196 3.813962 3.374772 2.156004 15 H 3.802552 3.499740 4.280327 3.810271 2.153316 16 O 1.952326 2.455389 2.787757 3.368547 3.019791 17 O 3.200111 2.897218 2.659387 3.876260 3.572976 18 H 3.604056 2.914063 2.592269 3.977652 3.219699 19 O 3.548813 2.464488 2.648692 3.372498 1.465540 20 O 4.360962 2.845755 2.492652 3.755853 2.301757 11 12 13 14 15 11 H 0.000000 12 C 2.156332 0.000000 13 H 2.547847 1.089545 0.000000 14 H 3.059108 1.088742 1.769600 0.000000 15 H 2.442603 1.088307 1.766781 1.766179 0.000000 16 O 4.034318 3.469086 4.027578 2.932863 4.336872 17 O 4.391142 4.448893 5.082090 4.109328 5.225178 18 H 3.947046 4.205413 4.979844 3.976476 4.828374 19 O 2.040841 2.360717 3.323447 2.586351 2.624975 20 O 2.491661 3.548852 4.401654 3.840116 3.806447 16 17 18 19 20 16 O 0.000000 17 O 1.422898 0.000000 18 H 1.878823 0.966231 0.000000 19 O 2.894931 3.133489 2.459734 0.000000 20 O 3.380837 3.041904 2.201670 1.298994 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 2.645046 -1.653928 1.073999 2 6 0 2.548053 -0.733281 0.498052 3 1 0 2.710372 0.111645 1.164917 4 1 0 3.318310 -0.721532 -0.271073 5 6 0 1.172024 -0.656118 -0.140581 6 1 0 1.041969 -1.508995 -0.811383 7 6 0 0.060624 -0.647991 0.904994 8 1 0 0.198337 0.197268 1.579769 9 1 0 0.161766 -1.548867 1.514070 10 6 0 -1.368702 -0.621724 0.381976 11 1 0 -2.050729 -0.719209 1.227751 12 6 0 -1.696449 -1.634452 -0.692297 13 1 0 -1.446429 -2.634648 -0.339870 14 1 0 -1.131319 -1.433949 -1.601025 15 1 0 -2.757261 -1.609914 -0.934138 16 8 0 1.069248 0.427445 -1.058435 17 8 0 1.286078 1.650263 -0.363929 18 1 0 0.387430 1.994826 -0.278426 19 8 0 -1.688929 0.677607 -0.215522 20 8 0 -1.587747 1.655773 0.633205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475959 1.3117044 1.0126547 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 516.2800843386 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 = 516.2671158281 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r004.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.866554652 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0058 = 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 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 0.82395755D+02 **** Warning!!: The largest beta MO coefficient is 0.82824981D+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= 6.89D+01 1.34D+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= 8.75D+00 3.02D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.29D-01 1.72D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-02 1.97D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-04 1.71D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-06 1.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.76D-08 1.14D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.63D-10 1.01D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.57D-12 9.29D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.99D-14 1.01D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-15 3.32D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 8.46D-15 9.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 63 vectors. Isotropic polarizability for W= 0.000000 81.97 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 -- -19.38324 -19.33020 -19.31055 -19.30221 -10.36713 Alpha occ. eigenvalues -- -10.35042 -10.30205 -10.29850 -10.27907 -1.31832 Alpha occ. eigenvalues -- -1.23268 -1.02031 -0.99785 -0.89714 -0.85210 Alpha occ. eigenvalues -- -0.80753 -0.73158 -0.68831 -0.63918 -0.62272 Alpha occ. eigenvalues -- -0.60099 -0.58964 -0.57660 -0.55411 -0.55055 Alpha occ. eigenvalues -- -0.50242 -0.50150 -0.48921 -0.48083 -0.47751 Alpha occ. eigenvalues -- -0.46612 -0.44528 -0.42358 -0.38739 -0.37765 Alpha occ. eigenvalues -- -0.37550 -0.34928 Alpha virt. eigenvalues -- 0.02473 0.03443 0.03518 0.04442 0.05264 Alpha virt. eigenvalues -- 0.05521 0.05811 0.06486 0.06624 0.07884 Alpha virt. eigenvalues -- 0.08219 0.10032 0.10313 0.10671 0.10828 Alpha virt. eigenvalues -- 0.11366 0.11745 0.12236 0.12641 0.13037 Alpha virt. eigenvalues -- 0.13962 0.13977 0.14402 0.14630 0.15204 Alpha virt. eigenvalues -- 0.15566 0.16011 0.16362 0.16737 0.17427 Alpha virt. eigenvalues -- 0.18228 0.19193 0.19390 0.20617 0.20681 Alpha virt. eigenvalues -- 0.21489 0.21815 0.22391 0.22694 0.23122 Alpha virt. eigenvalues -- 0.23415 0.23592 0.24522 0.24799 0.25001 Alpha virt. eigenvalues -- 0.26037 0.26503 0.27367 0.27810 0.28254 Alpha virt. eigenvalues -- 0.28501 0.28824 0.28968 0.29507 0.29791 Alpha virt. eigenvalues -- 0.31090 0.31349 0.31770 0.32411 0.33254 Alpha virt. eigenvalues -- 0.33457 0.33904 0.34135 0.35150 0.35356 Alpha virt. eigenvalues -- 0.36072 0.36435 0.36917 0.37713 0.38222 Alpha virt. eigenvalues -- 0.38570 0.39088 0.39276 0.39810 0.40088 Alpha virt. eigenvalues -- 0.41130 0.41173 0.41568 0.42264 0.42656 Alpha virt. eigenvalues -- 0.42983 0.43423 0.43901 0.44469 0.45551 Alpha virt. eigenvalues -- 0.45879 0.46072 0.46649 0.47078 0.47509 Alpha virt. eigenvalues -- 0.48657 0.48760 0.48942 0.49546 0.50800 Alpha virt. eigenvalues -- 0.51023 0.51402 0.51741 0.52258 0.52870 Alpha virt. eigenvalues -- 0.53448 0.53866 0.54676 0.55355 0.55838 Alpha virt. eigenvalues -- 0.55976 0.56453 0.56868 0.57381 0.57864 Alpha virt. eigenvalues -- 0.58218 0.59448 0.60501 0.61415 0.61638 Alpha virt. eigenvalues -- 0.62356 0.62507 0.63024 0.64401 0.64690 Alpha virt. eigenvalues -- 0.65156 0.65758 0.66875 0.67841 0.68992 Alpha virt. eigenvalues -- 0.70268 0.71352 0.72201 0.72914 0.73282 Alpha virt. eigenvalues -- 0.74372 0.74772 0.75104 0.76596 0.76936 Alpha virt. eigenvalues -- 0.77532 0.77930 0.78735 0.79555 0.80221 Alpha virt. eigenvalues -- 0.80440 0.81493 0.82134 0.82503 0.83254 Alpha virt. eigenvalues -- 0.84025 0.84608 0.85212 0.86004 0.86667 Alpha virt. eigenvalues -- 0.87009 0.87805 0.88036 0.88934 0.89518 Alpha virt. eigenvalues -- 0.90068 0.90912 0.91198 0.91763 0.92727 Alpha virt. eigenvalues -- 0.93167 0.93524 0.94621 0.94783 0.95131 Alpha virt. eigenvalues -- 0.95928 0.96224 0.96984 0.97615 0.98489 Alpha virt. eigenvalues -- 0.99829 1.00228 1.00870 1.01083 1.01964 Alpha virt. eigenvalues -- 1.02313 1.02833 1.03970 1.04668 1.05585 Alpha virt. eigenvalues -- 1.06182 1.07068 1.07933 1.08272 1.08683 Alpha virt. eigenvalues -- 1.09625 1.10938 1.11328 1.11867 1.12241 Alpha virt. eigenvalues -- 1.12969 1.13345 1.14268 1.15299 1.15438 Alpha virt. eigenvalues -- 1.16647 1.16946 1.17957 1.18371 1.18984 Alpha virt. eigenvalues -- 1.20058 1.20462 1.20771 1.21678 1.22757 Alpha virt. eigenvalues -- 1.23226 1.24058 1.24948 1.25337 1.25835 Alpha virt. eigenvalues -- 1.26903 1.27920 1.28810 1.29291 1.30621 Alpha virt. eigenvalues -- 1.32062 1.32282 1.32941 1.33197 1.34534 Alpha virt. eigenvalues -- 1.35641 1.36259 1.36810 1.37395 1.39218 Alpha virt. eigenvalues -- 1.39516 1.40314 1.41082 1.43308 1.43771 Alpha virt. eigenvalues -- 1.44379 1.45733 1.46260 1.46618 1.47474 Alpha virt. eigenvalues -- 1.48458 1.49244 1.49420 1.50290 1.51041 Alpha virt. eigenvalues -- 1.52807 1.53277 1.54257 1.55011 1.55358 Alpha virt. eigenvalues -- 1.55760 1.55965 1.56981 1.57911 1.58461 Alpha virt. eigenvalues -- 1.59333 1.60191 1.60965 1.61488 1.62287 Alpha virt. eigenvalues -- 1.62960 1.63585 1.63922 1.65436 1.66481 Alpha virt. eigenvalues -- 1.66593 1.67534 1.68260 1.69138 1.69829 Alpha virt. eigenvalues -- 1.71245 1.72010 1.72515 1.72999 1.73956 Alpha virt. eigenvalues -- 1.74675 1.75952 1.76363 1.77317 1.77760 Alpha virt. eigenvalues -- 1.78265 1.79382 1.79977 1.80422 1.81568 Alpha virt. eigenvalues -- 1.83064 1.84255 1.84720 1.85829 1.87251 Alpha virt. eigenvalues -- 1.87410 1.88160 1.89312 1.90197 1.90559 Alpha virt. eigenvalues -- 1.91530 1.92129 1.93756 1.94511 1.95304 Alpha virt. eigenvalues -- 1.97272 1.97847 1.98573 1.99689 2.00609 Alpha virt. eigenvalues -- 2.01607 2.02727 2.03498 2.05136 2.06094 Alpha virt. eigenvalues -- 2.07033 2.07745 2.08770 2.10753 2.11729 Alpha virt. eigenvalues -- 2.12794 2.13400 2.14535 2.15100 2.15959 Alpha virt. eigenvalues -- 2.17493 2.17616 2.18654 2.19406 2.21467 Alpha virt. eigenvalues -- 2.21916 2.22456 2.24059 2.25117 2.26575 Alpha virt. eigenvalues -- 2.27449 2.28425 2.29068 2.30442 2.31811 Alpha virt. eigenvalues -- 2.32013 2.33273 2.36064 2.37110 2.37420 Alpha virt. eigenvalues -- 2.38191 2.39153 2.39829 2.40857 2.43784 Alpha virt. eigenvalues -- 2.44902 2.46257 2.47532 2.49379 2.50824 Alpha virt. eigenvalues -- 2.52648 2.54431 2.56486 2.58067 2.59112 Alpha virt. eigenvalues -- 2.61793 2.63077 2.63746 2.64941 2.65635 Alpha virt. eigenvalues -- 2.67886 2.69173 2.70668 2.70943 2.72575 Alpha virt. eigenvalues -- 2.76952 2.79990 2.81358 2.81921 2.84903 Alpha virt. eigenvalues -- 2.85775 2.86541 2.88647 2.90955 2.91621 Alpha virt. eigenvalues -- 2.94764 2.96459 2.97952 3.00151 3.01129 Alpha virt. eigenvalues -- 3.02353 3.04213 3.06225 3.07827 3.10880 Alpha virt. eigenvalues -- 3.14744 3.15246 3.16385 3.17230 3.20802 Alpha virt. eigenvalues -- 3.22547 3.23813 3.25207 3.26749 3.28991 Alpha virt. eigenvalues -- 3.29798 3.30184 3.34229 3.35622 3.36807 Alpha virt. eigenvalues -- 3.38701 3.39211 3.40791 3.42933 3.43949 Alpha virt. eigenvalues -- 3.44362 3.45394 3.48499 3.50209 3.50473 Alpha virt. eigenvalues -- 3.51253 3.53329 3.53610 3.54557 3.55957 Alpha virt. eigenvalues -- 3.56384 3.58022 3.59831 3.60007 3.62115 Alpha virt. eigenvalues -- 3.63221 3.64402 3.65154 3.67455 3.68958 Alpha virt. eigenvalues -- 3.70257 3.71061 3.71630 3.74461 3.75159 Alpha virt. eigenvalues -- 3.75933 3.76738 3.78144 3.79940 3.80422 Alpha virt. eigenvalues -- 3.82262 3.82470 3.84916 3.85900 3.88250 Alpha virt. eigenvalues -- 3.89373 3.89674 3.92483 3.94034 3.94408 Alpha virt. eigenvalues -- 3.95226 3.95974 3.97333 4.01254 4.01978 Alpha virt. eigenvalues -- 4.02300 4.02444 4.05043 4.06368 4.07001 Alpha virt. eigenvalues -- 4.08436 4.09457 4.10198 4.11288 4.12636 Alpha virt. eigenvalues -- 4.13320 4.14670 4.15765 4.17200 4.19069 Alpha virt. eigenvalues -- 4.19761 4.22143 4.23249 4.26427 4.28465 Alpha virt. eigenvalues -- 4.30066 4.30921 4.32942 4.35115 4.36937 Alpha virt. eigenvalues -- 4.39120 4.40446 4.41372 4.42357 4.44330 Alpha virt. eigenvalues -- 4.44912 4.45237 4.48434 4.48742 4.51187 Alpha virt. eigenvalues -- 4.52658 4.54387 4.56005 4.56986 4.59614 Alpha virt. eigenvalues -- 4.60163 4.61181 4.61377 4.62499 4.65515 Alpha virt. eigenvalues -- 4.66765 4.67411 4.68368 4.71602 4.72557 Alpha virt. eigenvalues -- 4.75231 4.76646 4.77522 4.78995 4.81842 Alpha virt. eigenvalues -- 4.82963 4.85996 4.86904 4.87660 4.88493 Alpha virt. eigenvalues -- 4.89840 4.92893 4.94716 4.97338 4.97635 Alpha virt. eigenvalues -- 4.99323 5.01564 5.02646 5.03301 5.03618 Alpha virt. eigenvalues -- 5.06175 5.07621 5.10417 5.12356 5.13044 Alpha virt. eigenvalues -- 5.15729 5.18468 5.19014 5.19992 5.21757 Alpha virt. eigenvalues -- 5.22334 5.23482 5.23899 5.27342 5.28202 Alpha virt. eigenvalues -- 5.28689 5.32425 5.34203 5.35310 5.36725 Alpha virt. eigenvalues -- 5.38978 5.39711 5.42026 5.43833 5.47495 Alpha virt. eigenvalues -- 5.49928 5.53161 5.55798 5.57352 5.60522 Alpha virt. eigenvalues -- 5.61750 5.65925 5.66550 5.67535 5.69046 Alpha virt. eigenvalues -- 5.77881 5.82121 5.85665 5.87404 5.89708 Alpha virt. eigenvalues -- 5.90731 5.91859 5.92888 5.95981 5.97919 Alpha virt. eigenvalues -- 5.99836 6.02087 6.06243 6.08399 6.11817 Alpha virt. eigenvalues -- 6.20217 6.21273 6.23968 6.27650 6.29972 Alpha virt. eigenvalues -- 6.32474 6.36501 6.39452 6.42581 6.46315 Alpha virt. eigenvalues -- 6.48126 6.50932 6.53931 6.54710 6.56912 Alpha virt. eigenvalues -- 6.59215 6.60242 6.62561 6.64414 6.66571 Alpha virt. eigenvalues -- 6.67097 6.73479 6.76166 6.77275 6.78937 Alpha virt. eigenvalues -- 6.81705 6.83845 6.86477 6.91374 6.94513 Alpha virt. eigenvalues -- 6.96811 7.00695 7.01105 7.04883 7.05525 Alpha virt. eigenvalues -- 7.06136 7.13226 7.14589 7.18499 7.20297 Alpha virt. eigenvalues -- 7.23989 7.26095 7.29647 7.31623 7.37703 Alpha virt. eigenvalues -- 7.42669 7.48484 7.52488 7.65096 7.75568 Alpha virt. eigenvalues -- 7.80928 7.84111 7.99012 8.24196 8.33121 Alpha virt. eigenvalues -- 8.39631 13.61091 15.23391 15.46541 15.53203 Alpha virt. eigenvalues -- 17.39966 17.61937 17.75888 18.37474 19.22250 Beta occ. eigenvalues -- -19.37364 -19.31421 -19.31034 -19.30208 -10.36749 Beta occ. eigenvalues -- -10.35044 -10.30181 -10.29850 -10.27905 -1.28975 Beta occ. eigenvalues -- -1.23221 -1.01825 -0.97440 -0.88775 -0.84429 Beta occ. eigenvalues -- -0.80701 -0.72789 -0.68382 -0.61979 -0.61248 Beta occ. eigenvalues -- -0.59634 -0.57597 -0.57038 -0.55214 -0.51401 Beta occ. eigenvalues -- -0.50023 -0.49336 -0.48840 -0.47912 -0.47479 Beta occ. eigenvalues -- -0.46323 -0.43538 -0.42014 -0.38065 -0.36066 Beta occ. eigenvalues -- -0.35341 Beta virt. eigenvalues -- -0.04542 0.02504 0.03461 0.03566 0.04453 Beta virt. eigenvalues -- 0.05329 0.05534 0.05819 0.06527 0.06623 Beta virt. eigenvalues -- 0.07914 0.08224 0.10067 0.10370 0.10746 Beta virt. eigenvalues -- 0.10848 0.11394 0.11781 0.12285 0.12706 Beta virt. eigenvalues -- 0.13204 0.13984 0.14013 0.14641 0.14708 Beta virt. eigenvalues -- 0.15236 0.15580 0.16035 0.16436 0.16812 Beta virt. eigenvalues -- 0.17561 0.18401 0.19306 0.19510 0.20640 Beta virt. eigenvalues -- 0.20794 0.21624 0.21970 0.22485 0.22861 Beta virt. eigenvalues -- 0.23167 0.23539 0.24167 0.24558 0.24915 Beta virt. eigenvalues -- 0.25084 0.26107 0.26804 0.27657 0.27896 Beta virt. eigenvalues -- 0.28294 0.28592 0.28869 0.29054 0.29564 Beta virt. eigenvalues -- 0.29852 0.31126 0.31434 0.31842 0.32440 Beta virt. eigenvalues -- 0.33342 0.33464 0.33935 0.34238 0.35209 Beta virt. eigenvalues -- 0.35428 0.36127 0.36459 0.36945 0.37723 Beta virt. eigenvalues -- 0.38224 0.38653 0.39102 0.39304 0.39886 Beta virt. eigenvalues -- 0.40163 0.41160 0.41224 0.41596 0.42299 Beta virt. eigenvalues -- 0.42666 0.43012 0.43493 0.43912 0.44476 Beta virt. eigenvalues -- 0.45598 0.45888 0.46187 0.46680 0.47139 Beta virt. eigenvalues -- 0.47570 0.48671 0.48800 0.49005 0.49585 Beta virt. eigenvalues -- 0.50826 0.51033 0.51430 0.51771 0.52296 Beta virt. eigenvalues -- 0.52885 0.53536 0.53871 0.54697 0.55384 Beta virt. eigenvalues -- 0.55865 0.56029 0.56507 0.56942 0.57440 Beta virt. eigenvalues -- 0.57989 0.58342 0.59505 0.60510 0.61481 Beta virt. eigenvalues -- 0.61667 0.62418 0.62546 0.63059 0.64421 Beta virt. eigenvalues -- 0.64795 0.65194 0.65845 0.66938 0.67920 Beta virt. eigenvalues -- 0.69001 0.70306 0.71369 0.72252 0.72962 Beta virt. eigenvalues -- 0.73352 0.74493 0.74792 0.75144 0.76647 Beta virt. eigenvalues -- 0.77014 0.77575 0.77989 0.78827 0.79762 Beta virt. eigenvalues -- 0.80244 0.80508 0.81523 0.82186 0.82572 Beta virt. eigenvalues -- 0.83368 0.84065 0.84832 0.85252 0.86098 Beta virt. eigenvalues -- 0.86719 0.87039 0.87928 0.88119 0.89026 Beta virt. eigenvalues -- 0.89561 0.90251 0.90967 0.91267 0.91807 Beta virt. eigenvalues -- 0.92761 0.93238 0.93582 0.94699 0.94846 Beta virt. eigenvalues -- 0.95214 0.95998 0.96323 0.97010 0.97707 Beta virt. eigenvalues -- 0.98623 0.99892 1.00370 1.00955 1.01343 Beta virt. eigenvalues -- 1.02093 1.02375 1.02961 1.04010 1.04804 Beta virt. eigenvalues -- 1.05713 1.06296 1.07136 1.08017 1.08333 Beta virt. eigenvalues -- 1.08713 1.09697 1.11005 1.11379 1.11887 Beta virt. eigenvalues -- 1.12330 1.13013 1.13351 1.14286 1.15360 Beta virt. eigenvalues -- 1.15479 1.16692 1.16957 1.18063 1.18423 Beta virt. eigenvalues -- 1.19069 1.20073 1.20554 1.20842 1.21711 Beta virt. eigenvalues -- 1.22797 1.23239 1.24090 1.24972 1.25434 Beta virt. eigenvalues -- 1.25890 1.26962 1.28158 1.28827 1.29427 Beta virt. eigenvalues -- 1.30692 1.32131 1.32377 1.32997 1.33250 Beta virt. eigenvalues -- 1.34658 1.35702 1.36326 1.36875 1.37485 Beta virt. eigenvalues -- 1.39244 1.39608 1.40388 1.41135 1.43397 Beta virt. eigenvalues -- 1.43809 1.44419 1.45756 1.46312 1.46696 Beta virt. eigenvalues -- 1.47551 1.48496 1.49410 1.49492 1.50348 Beta virt. eigenvalues -- 1.51094 1.52900 1.53381 1.54297 1.55195 Beta virt. eigenvalues -- 1.55374 1.55821 1.56047 1.57035 1.57952 Beta virt. eigenvalues -- 1.58517 1.59361 1.60243 1.61017 1.61551 Beta virt. eigenvalues -- 1.62382 1.62990 1.63648 1.64029 1.65469 Beta virt. eigenvalues -- 1.66522 1.66690 1.67569 1.68431 1.69216 Beta virt. eigenvalues -- 1.69943 1.71305 1.72050 1.72603 1.73094 Beta virt. eigenvalues -- 1.74160 1.74752 1.76001 1.76436 1.77362 Beta virt. eigenvalues -- 1.77846 1.78399 1.79433 1.80065 1.80469 Beta virt. eigenvalues -- 1.81748 1.83142 1.84460 1.84817 1.85915 Beta virt. eigenvalues -- 1.87427 1.87452 1.88300 1.89388 1.90302 Beta virt. eigenvalues -- 1.90613 1.91696 1.92232 1.93904 1.94645 Beta virt. eigenvalues -- 1.95592 1.97434 1.97925 1.98726 1.99901 Beta virt. eigenvalues -- 2.00669 2.01789 2.02873 2.03618 2.05173 Beta virt. eigenvalues -- 2.06178 2.07121 2.07899 2.08916 2.10991 Beta virt. eigenvalues -- 2.11992 2.12864 2.14041 2.14654 2.15374 Beta virt. eigenvalues -- 2.16343 2.17739 2.18177 2.18903 2.19663 Beta virt. eigenvalues -- 2.21682 2.22275 2.22832 2.24284 2.25455 Beta virt. eigenvalues -- 2.26810 2.27695 2.28663 2.29352 2.30763 Beta virt. eigenvalues -- 2.32017 2.32484 2.33857 2.36184 2.37307 Beta virt. eigenvalues -- 2.37541 2.38495 2.39450 2.39988 2.40976 Beta virt. eigenvalues -- 2.44140 2.45050 2.46608 2.47809 2.49957 Beta virt. eigenvalues -- 2.51204 2.52801 2.54843 2.56707 2.58298 Beta virt. eigenvalues -- 2.59459 2.61982 2.63384 2.63922 2.65194 Beta virt. eigenvalues -- 2.65880 2.68188 2.69565 2.70884 2.71459 Beta virt. eigenvalues -- 2.72803 2.77144 2.80441 2.81685 2.82282 Beta virt. eigenvalues -- 2.85239 2.85922 2.86955 2.88960 2.91273 Beta virt. eigenvalues -- 2.91785 2.94965 2.96724 2.98040 3.00384 Beta virt. eigenvalues -- 3.01383 3.02617 3.04572 3.06415 3.07982 Beta virt. eigenvalues -- 3.11262 3.14830 3.15322 3.16551 3.17303 Beta virt. eigenvalues -- 3.20877 3.22696 3.23884 3.25345 3.27188 Beta virt. eigenvalues -- 3.29050 3.30203 3.30557 3.34410 3.35747 Beta virt. eigenvalues -- 3.37017 3.38927 3.39575 3.41159 3.42989 Beta virt. eigenvalues -- 3.44107 3.44568 3.45451 3.48576 3.50263 Beta virt. eigenvalues -- 3.50531 3.51374 3.53376 3.53642 3.54642 Beta virt. eigenvalues -- 3.56043 3.56443 3.58083 3.59901 3.60053 Beta virt. eigenvalues -- 3.62203 3.63340 3.64432 3.65252 3.67505 Beta virt. eigenvalues -- 3.69028 3.70324 3.71080 3.71771 3.74489 Beta virt. eigenvalues -- 3.75178 3.75986 3.76805 3.78177 3.79978 Beta virt. eigenvalues -- 3.80478 3.82322 3.82519 3.84983 3.85998 Beta virt. eigenvalues -- 3.88290 3.89466 3.89820 3.92565 3.94133 Beta virt. eigenvalues -- 3.94499 3.95295 3.96051 3.97367 4.01343 Beta virt. eigenvalues -- 4.02062 4.02371 4.02471 4.05108 4.06423 Beta virt. eigenvalues -- 4.07119 4.08474 4.09490 4.10275 4.11364 Beta virt. eigenvalues -- 4.12711 4.13388 4.14706 4.15859 4.17262 Beta virt. eigenvalues -- 4.19170 4.19815 4.22269 4.23329 4.26536 Beta virt. eigenvalues -- 4.28566 4.30308 4.30971 4.33226 4.35404 Beta virt. eigenvalues -- 4.37095 4.39146 4.40764 4.41442 4.42615 Beta virt. eigenvalues -- 4.44451 4.45104 4.45336 4.48486 4.49031 Beta virt. eigenvalues -- 4.51292 4.52758 4.54711 4.56083 4.57104 Beta virt. eigenvalues -- 4.59885 4.60354 4.61407 4.61696 4.62610 Beta virt. eigenvalues -- 4.65642 4.66810 4.67625 4.68764 4.71851 Beta virt. eigenvalues -- 4.72724 4.75471 4.76699 4.77642 4.80964 Beta virt. eigenvalues -- 4.82073 4.83071 4.86036 4.87360 4.88183 Beta virt. eigenvalues -- 4.88602 4.89946 4.93541 4.94793 4.97403 Beta virt. eigenvalues -- 4.97877 4.99499 5.01701 5.02799 5.03525 Beta virt. eigenvalues -- 5.03735 5.06244 5.07803 5.10533 5.12415 Beta virt. eigenvalues -- 5.13097 5.15760 5.18510 5.19093 5.20128 Beta virt. eigenvalues -- 5.21794 5.22392 5.23582 5.23973 5.27386 Beta virt. eigenvalues -- 5.28281 5.28757 5.32474 5.34234 5.35377 Beta virt. eigenvalues -- 5.36850 5.39020 5.39763 5.42111 5.43908 Beta virt. eigenvalues -- 5.47654 5.49957 5.53182 5.55815 5.57392 Beta virt. eigenvalues -- 5.60595 5.61829 5.65965 5.66666 5.67758 Beta virt. eigenvalues -- 5.69071 5.78244 5.82180 5.86175 5.87543 Beta virt. eigenvalues -- 5.89917 5.90928 5.91987 5.92961 5.96010 Beta virt. eigenvalues -- 5.98221 6.00491 6.03769 6.06867 6.09189 Beta virt. eigenvalues -- 6.11952 6.20618 6.21941 6.25104 6.29471 Beta virt. eigenvalues -- 6.31619 6.35063 6.37129 6.40264 6.43171 Beta virt. eigenvalues -- 6.46653 6.49448 6.51370 6.54312 6.55197 Beta virt. eigenvalues -- 6.57476 6.60252 6.61582 6.64484 6.65265 Beta virt. eigenvalues -- 6.66909 6.68733 6.74458 6.77026 6.78431 Beta virt. eigenvalues -- 6.79806 6.83233 6.86549 6.91265 6.92663 Beta virt. eigenvalues -- 6.95000 6.98729 7.01175 7.03131 7.05219 Beta virt. eigenvalues -- 7.05903 7.07867 7.13392 7.15132 7.20375 Beta virt. eigenvalues -- 7.23489 7.24586 7.27167 7.30921 7.33566 Beta virt. eigenvalues -- 7.38930 7.43572 7.50531 7.53103 7.65215 Beta virt. eigenvalues -- 7.75787 7.81607 7.84453 8.00359 8.24263 Beta virt. eigenvalues -- 8.34050 8.39745 13.63713 15.24638 15.46778 Beta virt. eigenvalues -- 15.53259 17.39961 17.61957 17.75884 18.37472 Beta virt. eigenvalues -- 19.22268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376166 0.409655 -0.011592 0.002434 -0.013539 -0.011275 2 C 0.409655 6.504879 0.414774 0.437000 -0.448345 -0.162486 3 H -0.011592 0.414774 0.384550 -0.006643 -0.038309 0.005534 4 H 0.002434 0.437000 -0.006643 0.369395 -0.013747 -0.020610 5 C -0.013539 -0.448345 -0.038309 -0.013747 5.790871 0.288309 6 H -0.011275 -0.162486 0.005534 -0.020610 0.288309 0.664701 7 C -0.001152 0.117384 -0.020864 0.008101 -0.033126 -0.104527 8 H -0.000710 -0.077315 -0.032594 0.000939 0.019474 0.013701 9 H -0.017201 -0.007551 0.007108 0.001178 -0.017440 -0.009405 10 C 0.001609 -0.000863 0.009572 -0.001430 0.074251 0.039268 11 H 0.001281 0.008462 0.000015 0.000229 -0.035246 -0.001795 12 C 0.001279 -0.008104 -0.004461 0.000366 -0.060789 -0.009132 13 H 0.000624 0.003541 -0.000452 0.000165 -0.009055 -0.002090 14 H 0.000694 0.001456 -0.000916 0.000079 0.008327 -0.054463 15 H -0.000309 -0.002700 -0.000085 -0.000116 0.007857 0.005608 16 O -0.006571 0.036682 0.013612 -0.021964 -0.280975 0.030769 17 O 0.006834 0.005930 0.009084 0.000420 -0.090450 0.000057 18 H -0.001076 0.000546 -0.001617 0.000702 0.021929 -0.001796 19 O 0.000014 0.008688 0.001690 0.000200 0.031131 -0.003106 20 O 0.000302 -0.000230 -0.000142 -0.000251 0.004028 -0.002374 7 8 9 10 11 12 1 H -0.001152 -0.000710 -0.017201 0.001609 0.001281 0.001279 2 C 0.117384 -0.077315 -0.007551 -0.000863 0.008462 -0.008104 3 H -0.020864 -0.032594 0.007108 0.009572 0.000015 -0.004461 4 H 0.008101 0.000939 0.001178 -0.001430 0.000229 0.000366 5 C -0.033126 0.019474 -0.017440 0.074251 -0.035246 -0.060789 6 H -0.104527 0.013701 -0.009405 0.039268 -0.001795 -0.009132 7 C 5.948144 0.464715 0.250703 -0.201986 -0.106674 0.117011 8 H 0.464715 0.734947 -0.126346 -0.061930 -0.047034 0.026780 9 H 0.250703 -0.126346 0.756314 -0.198479 -0.067025 0.014280 10 C -0.201986 -0.061930 -0.198479 5.977462 0.413261 -0.266481 11 H -0.106674 -0.047034 -0.067025 0.413261 0.700922 -0.135590 12 C 0.117011 0.026780 0.014280 -0.266481 -0.135590 6.074960 13 H 0.012338 0.005643 -0.015910 0.003730 0.004710 0.365987 14 H -0.031356 0.002368 0.004744 0.015720 -0.000465 0.312989 15 H 0.009632 -0.000432 0.010489 -0.077949 -0.051076 0.506773 16 O 0.031701 0.003330 -0.012049 -0.025028 0.012347 0.018310 17 O -0.018792 -0.020404 0.002423 0.017162 0.002505 -0.001482 18 H -0.006549 0.000870 0.006171 -0.010712 -0.000711 0.000454 19 O -0.023233 -0.024367 0.008188 0.002923 -0.116946 0.069502 20 O -0.005861 -0.062132 0.017998 -0.047566 0.031779 -0.001452 13 14 15 16 17 18 1 H 0.000624 0.000694 -0.000309 -0.006571 0.006834 -0.001076 2 C 0.003541 0.001456 -0.002700 0.036682 0.005930 0.000546 3 H -0.000452 -0.000916 -0.000085 0.013612 0.009084 -0.001617 4 H 0.000165 0.000079 -0.000116 -0.021964 0.000420 0.000702 5 C -0.009055 0.008327 0.007857 -0.280975 -0.090450 0.021929 6 H -0.002090 -0.054463 0.005608 0.030769 0.000057 -0.001796 7 C 0.012338 -0.031356 0.009632 0.031701 -0.018792 -0.006549 8 H 0.005643 0.002368 -0.000432 0.003330 -0.020404 0.000870 9 H -0.015910 0.004744 0.010489 -0.012049 0.002423 0.006171 10 C 0.003730 0.015720 -0.077949 -0.025028 0.017162 -0.010712 11 H 0.004710 -0.000465 -0.051076 0.012347 0.002505 -0.000711 12 C 0.365987 0.312989 0.506773 0.018310 -0.001482 0.000454 13 H 0.355207 -0.002842 -0.016284 0.000589 -0.000457 -0.000284 14 H -0.002842 0.446188 -0.033943 0.013510 -0.000983 0.000359 15 H -0.016284 -0.033943 0.481672 -0.001050 0.000092 0.000223 16 O 0.000589 0.013510 -0.001050 8.887319 -0.197687 0.028120 17 O -0.000457 -0.000983 0.000092 -0.197687 8.499384 0.174793 18 H -0.000284 0.000359 0.000223 0.028120 0.174793 0.557740 19 O -0.005276 0.016305 0.022688 -0.022812 0.004988 -0.000755 20 O -0.000451 -0.003392 -0.002813 0.007419 -0.009562 0.003459 19 20 1 H 0.000014 0.000302 2 C 0.008688 -0.000230 3 H 0.001690 -0.000142 4 H 0.000200 -0.000251 5 C 0.031131 0.004028 6 H -0.003106 -0.002374 7 C -0.023233 -0.005861 8 H -0.024367 -0.062132 9 H 0.008188 0.017998 10 C 0.002923 -0.047566 11 H -0.116946 0.031779 12 C 0.069502 -0.001452 13 H -0.005276 -0.000451 14 H 0.016305 -0.003392 15 H 0.022688 -0.002813 16 O -0.022812 0.007419 17 O 0.004988 -0.009562 18 H -0.000755 0.003459 19 O 8.555182 -0.340168 20 O -0.340168 8.839593 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000041 -0.001124 -0.000038 -0.000401 0.000997 0.000377 2 C -0.001124 0.007915 0.000720 0.004099 -0.007592 -0.000287 3 H -0.000038 0.000720 0.000401 0.000092 -0.000500 -0.000165 4 H -0.000401 0.004099 0.000092 0.002187 -0.005272 -0.000541 5 C 0.000997 -0.007592 -0.000500 -0.005272 0.009621 0.005247 6 H 0.000377 -0.000287 -0.000165 -0.000541 0.005247 -0.003740 7 C 0.000945 -0.001392 -0.000311 -0.000357 -0.001715 0.000706 8 H 0.000013 0.006670 0.000699 0.000619 -0.002842 -0.003149 9 H -0.000230 -0.010805 -0.000695 -0.000936 0.003910 0.006232 10 C -0.000675 0.005436 0.000067 0.000847 -0.001517 -0.004691 11 H -0.000027 -0.000134 -0.000004 -0.000017 0.000195 -0.000042 12 C 0.000077 -0.000978 -0.000040 -0.000066 -0.001081 0.000219 13 H 0.000030 0.000735 0.000018 0.000057 0.000174 -0.001264 14 H 0.000010 -0.000306 -0.000032 -0.000042 -0.000002 0.000649 15 H -0.000006 -0.000007 0.000000 0.000015 0.000113 0.000070 16 O -0.000044 0.000695 -0.000045 0.000800 -0.002016 -0.001151 17 O 0.000037 -0.001193 -0.000071 -0.000643 0.001592 0.000275 18 H 0.000005 0.000720 -0.000025 0.000175 -0.000345 -0.000597 19 O -0.000047 0.001942 0.000172 0.000247 -0.000974 -0.000046 20 O 0.000050 -0.003390 -0.000374 -0.000334 0.001133 0.001163 7 8 9 10 11 12 1 H 0.000945 0.000013 -0.000230 -0.000675 -0.000027 0.000077 2 C -0.001392 0.006670 -0.010805 0.005436 -0.000134 -0.000978 3 H -0.000311 0.000699 -0.000695 0.000067 -0.000004 -0.000040 4 H -0.000357 0.000619 -0.000936 0.000847 -0.000017 -0.000066 5 C -0.001715 -0.002842 0.003910 -0.001517 0.000195 -0.001081 6 H 0.000706 -0.003149 0.006232 -0.004691 -0.000042 0.000219 7 C 0.011891 0.008048 -0.017225 0.010415 0.001390 0.001652 8 H 0.008048 -0.007416 0.001255 -0.004772 -0.000840 -0.000712 9 H -0.017225 0.001255 0.002564 0.013210 0.001448 0.000430 10 C 0.010415 -0.004772 0.013210 -0.007160 -0.000622 -0.014656 11 H 0.001390 -0.000840 0.001448 -0.000622 0.003029 0.001482 12 C 0.001652 -0.000712 0.000430 -0.014656 0.001482 0.011891 13 H -0.001063 0.000164 -0.001555 0.006410 -0.000025 -0.006244 14 H 0.001199 0.000057 -0.000323 -0.002117 0.000576 0.001541 15 H -0.000600 0.000048 -0.000057 -0.000230 0.000015 0.002524 16 O 0.000552 -0.001560 0.001699 -0.003542 0.000168 0.001959 17 O -0.000265 -0.000508 0.000373 0.000618 -0.000105 -0.000019 18 H 0.000799 0.000760 -0.000474 0.000149 -0.000264 -0.000022 19 O 0.008478 0.003465 -0.003529 -0.029105 -0.003712 0.005536 20 O -0.008440 0.000660 0.001031 0.024965 -0.004074 -0.001719 13 14 15 16 17 18 1 H 0.000030 0.000010 -0.000006 -0.000044 0.000037 0.000005 2 C 0.000735 -0.000306 -0.000007 0.000695 -0.001193 0.000720 3 H 0.000018 -0.000032 0.000000 -0.000045 -0.000071 -0.000025 4 H 0.000057 -0.000042 0.000015 0.000800 -0.000643 0.000175 5 C 0.000174 -0.000002 0.000113 -0.002016 0.001592 -0.000345 6 H -0.001264 0.000649 0.000070 -0.001151 0.000275 -0.000597 7 C -0.001063 0.001199 -0.000600 0.000552 -0.000265 0.000799 8 H 0.000164 0.000057 0.000048 -0.001560 -0.000508 0.000760 9 H -0.001555 -0.000323 -0.000057 0.001699 0.000373 -0.000474 10 C 0.006410 -0.002117 -0.000230 -0.003542 0.000618 0.000149 11 H -0.000025 0.000576 0.000015 0.000168 -0.000105 -0.000264 12 C -0.006244 0.001541 0.002524 0.001959 -0.000019 -0.000022 13 H 0.002794 -0.000123 -0.000033 -0.000376 -0.000019 0.000088 14 H -0.000123 -0.001050 -0.000851 0.000409 0.000071 -0.000111 15 H -0.000033 -0.000851 -0.000243 0.000025 0.000009 0.000016 16 O -0.000376 0.000409 0.000025 0.011282 -0.001146 -0.000600 17 O -0.000019 0.000071 0.000009 -0.001146 0.006093 0.001235 18 H 0.000088 -0.000111 0.000016 -0.000600 0.001235 -0.003409 19 O -0.000215 -0.000188 -0.001520 -0.006237 0.000279 0.004121 20 O 0.000033 -0.000383 0.001127 0.005468 -0.001816 -0.005662 19 20 1 H -0.000047 0.000050 2 C 0.001942 -0.003390 3 H 0.000172 -0.000374 4 H 0.000247 -0.000334 5 C -0.000974 0.001133 6 H -0.000046 0.001163 7 C 0.008478 -0.008440 8 H 0.003465 0.000660 9 H -0.003529 0.001031 10 C -0.029105 0.024965 11 H -0.003712 -0.004074 12 C 0.005536 -0.001719 13 H -0.000215 0.000033 14 H -0.000188 -0.000383 15 H -0.001520 0.001127 16 O -0.006237 0.005468 17 O 0.000279 -0.001816 18 H 0.004121 -0.005662 19 O 0.519635 -0.185263 20 O -0.185263 0.850753 Mulliken charges and spin densities: 1 2 1 H 0.262533 -0.000092 2 C -1.241402 0.001723 3 H 0.271735 -0.000130 4 H 0.243552 0.000532 5 C 0.794844 -0.000875 6 H 0.335112 -0.000734 7 C -0.405607 0.014708 8 H 0.180499 0.000658 9 H 0.391811 -0.003678 10 C 0.337466 -0.006970 11 H 0.387051 -0.001564 12 C -1.021197 0.001772 13 H 0.300567 -0.000414 14 H 0.305621 -0.001016 15 H 0.141725 0.000415 16 O -0.515571 0.006339 17 O -0.383855 0.004796 18 H 0.228136 -0.003441 19 O -0.184835 0.313040 20 O -0.428184 0.674929 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.463582 0.002034 5 C 1.129955 -0.001608 7 C 0.166702 0.011688 10 C 0.724517 -0.008534 12 C -0.273284 0.000757 16 O -0.515571 0.006339 17 O -0.155719 0.001355 19 O -0.184835 0.313040 20 O -0.428184 0.674929 APT charges: 1 1 H -0.001745 2 C -0.008426 3 H 0.013968 4 H -0.005923 5 C 0.445361 6 H -0.030557 7 C -0.053577 8 H 0.016928 9 H 0.002665 10 C 0.437431 11 H -0.045973 12 C -0.009954 13 H 0.011499 14 H 0.022909 15 H 0.006014 16 O -0.342382 17 O -0.288334 18 H 0.256923 19 O -0.270487 20 O -0.156341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.002126 5 C 0.414804 7 C -0.033983 10 C 0.391458 12 C 0.030467 16 O -0.342382 17 O -0.031411 19 O -0.270487 20 O -0.156341 Electronic spatial extent (au): = 1264.3729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7488 Y= -3.7721 Z= 1.2973 Tot= 4.0586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6189 YY= -54.1746 ZZ= -55.8821 XY= 0.9968 XZ= 1.6950 YZ= 0.2591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3937 YY= 1.0506 ZZ= -0.6569 XY= 0.9968 XZ= 1.6950 YZ= 0.2591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5618 YYY= 10.2906 ZZZ= -1.3647 XYY= -1.3404 XXY= -9.0969 XXZ= 0.6983 XZZ= -3.3629 YZZ= 1.4529 YYZ= -1.3939 XYZ= 3.4145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -868.0887 YYYY= -478.1481 ZZZZ= -222.8436 XXXY= 3.0265 XXXZ= -10.5078 YYYX= -0.6781 YYYZ= -4.4243 ZZZX= -5.5702 ZZZY= 0.9142 XXYY= -245.3408 XXZZ= -185.2962 YYZZ= -117.1312 XXYZ= 3.2971 YYXZ= 3.4633 ZZXY= -0.9011 N-N= 5.162671158281D+02 E-N=-2.199407516896D+03 KE= 4.950163820428D+02 Exact polarizability: 85.165 -0.774 88.439 1.243 3.010 72.297 Approx polarizability: 81.845 -0.488 97.084 0.524 5.766 84.364 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00003 -0.14532 -0.05186 -0.04847 2 C(13) 0.00137 1.53844 0.54895 0.51317 3 H(1) -0.00002 -0.10325 -0.03684 -0.03444 4 H(1) 0.00005 0.21758 0.07764 0.07258 5 C(13) -0.00077 -0.86685 -0.30931 -0.28915 6 H(1) 0.00007 0.32640 0.11647 0.10888 7 C(13) 0.00230 2.58359 0.92189 0.86179 8 H(1) -0.00030 -1.32871 -0.47412 -0.44321 9 H(1) -0.00047 -2.08499 -0.74398 -0.69548 10 C(13) -0.01056 -11.86928 -4.23525 -3.95916 11 H(1) 0.00502 22.41694 7.99892 7.47749 12 C(13) -0.00083 -0.92886 -0.33144 -0.30983 13 H(1) -0.00045 -2.00688 -0.71610 -0.66942 14 H(1) -0.00016 -0.70608 -0.25195 -0.23552 15 H(1) -0.00009 -0.39630 -0.14141 -0.13219 16 O(17) 0.00215 -1.30088 -0.46419 -0.43393 17 O(17) -0.00299 1.81073 0.64611 0.60399 18 H(1) -0.00051 -2.28114 -0.81397 -0.76091 19 O(17) 0.04262 -25.83348 -9.21803 -8.61712 20 O(17) 0.03967 -24.04680 -8.58050 -8.02115 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000989 -0.000032 -0.000957 2 Atom 0.003405 -0.001407 -0.001998 3 Atom 0.002506 -0.001185 -0.001321 4 Atom 0.001560 -0.000647 -0.000914 5 Atom 0.003702 -0.000393 -0.003309 6 Atom 0.000760 0.001083 -0.001842 7 Atom 0.017522 -0.006933 -0.010589 8 Atom 0.002907 -0.000629 -0.002278 9 Atom -0.001119 0.003034 -0.001916 10 Atom -0.007983 0.015481 -0.007498 11 Atom -0.010125 0.012552 -0.002427 12 Atom -0.004458 0.008675 -0.004217 13 Atom -0.002300 0.004661 -0.002361 14 Atom -0.003947 0.004612 -0.000665 15 Atom -0.002913 0.005832 -0.002919 16 Atom 0.037962 -0.020116 -0.017847 17 Atom 0.031609 -0.018737 -0.012872 18 Atom 0.019091 -0.010388 -0.008702 19 Atom 1.522823 -0.805937 -0.716887 20 Atom 2.569589 -1.396320 -1.173269 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001488 0.000458 -0.000375 2 Atom -0.001699 0.001015 -0.000116 3 Atom -0.001074 0.000924 -0.000135 4 Atom -0.001031 -0.000301 0.000096 5 Atom -0.004444 -0.000769 0.000326 6 Atom -0.003168 -0.001207 0.001210 7 Atom -0.003566 0.015669 -0.002088 8 Atom -0.008816 0.008259 -0.004473 9 Atom -0.003275 0.002062 -0.003464 10 Atom -0.006247 0.003602 -0.004981 11 Atom 0.003676 -0.001231 -0.010601 12 Atom -0.000581 -0.000780 0.003709 13 Atom -0.000299 -0.000149 0.000973 14 Atom -0.001655 -0.001139 0.006081 15 Atom 0.004015 0.001480 0.003989 16 Atom -0.014760 -0.016127 0.003111 17 Atom 0.005329 -0.018279 -0.001337 18 Atom 0.006105 -0.013273 -0.001422 19 Atom 0.304288 -0.652471 -0.121137 20 Atom 0.439432 -1.019223 -0.135535 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.599 -0.214 -0.200 0.3827 0.7209 0.5777 1 H(1) Bbb -0.0010 -0.556 -0.198 -0.185 -0.4650 -0.3900 0.7948 Bcc 0.0022 1.154 0.412 0.385 0.7983 -0.5728 0.1860 Baa -0.0023 -0.306 -0.109 -0.102 -0.2842 -0.4421 0.8507 2 C(13) Bbb -0.0018 -0.246 -0.088 -0.082 0.1781 0.8475 0.5000 Bcc 0.0041 0.551 0.197 0.184 0.9421 -0.2936 0.1622 Baa -0.0016 -0.858 -0.306 -0.286 -0.3187 -0.5670 0.7596 3 H(1) Bbb -0.0014 -0.740 -0.264 -0.247 0.0704 0.7850 0.6155 Bcc 0.0030 1.598 0.570 0.533 0.9453 -0.2496 0.2103 Baa -0.0011 -0.564 -0.201 -0.188 0.3784 0.9071 0.1841 4 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 0.0306 -0.2110 0.9770 Bcc 0.0020 1.068 0.381 0.356 0.9251 -0.3641 -0.1076 Baa -0.0035 -0.465 -0.166 -0.155 0.3423 0.4052 0.8477 5 C(13) Bbb -0.0032 -0.423 -0.151 -0.141 0.4212 0.7403 -0.5240 Bcc 0.0066 0.888 0.317 0.296 0.8399 -0.5364 -0.0828 Baa -0.0023 -1.239 -0.442 -0.413 0.5123 0.1782 0.8401 6 H(1) Bbb -0.0022 -1.189 -0.424 -0.396 0.5414 0.6923 -0.4771 Bcc 0.0045 2.428 0.866 0.810 -0.6666 0.6992 0.2582 Baa -0.0176 -2.362 -0.843 -0.788 -0.4033 0.0441 0.9140 7 C(13) Bbb -0.0074 -0.998 -0.356 -0.333 0.1343 0.9909 0.0115 Bcc 0.0250 3.361 1.199 1.121 0.9052 -0.1274 0.4055 Baa -0.0091 -4.876 -1.740 -1.627 0.7032 0.4314 -0.5652 8 H(1) Bbb -0.0059 -3.166 -1.130 -1.056 0.0959 0.7300 0.6766 Bcc 0.0151 8.042 2.870 2.683 0.7045 -0.5300 0.4720 Baa -0.0038 -2.035 -0.726 -0.679 -0.3224 0.3000 0.8978 9 H(1) Bbb -0.0029 -1.549 -0.553 -0.517 0.8371 0.5332 0.1224 Bcc 0.0067 3.584 1.279 1.195 -0.4419 0.7910 -0.4230 Baa -0.0114 -1.533 -0.547 -0.511 0.7739 0.0631 -0.6301 10 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.5802 0.3280 0.7455 Bcc 0.0183 2.457 0.877 0.820 -0.2537 0.9426 -0.2173 Baa -0.0108 -5.741 -2.049 -1.915 0.9704 -0.2084 -0.1217 11 H(1) Bbb -0.0078 -4.159 -1.484 -1.387 0.2017 0.4236 0.8831 Bcc 0.0186 9.900 3.532 3.302 0.1325 0.8815 -0.4532 Baa -0.0056 -0.745 -0.266 -0.249 0.4960 -0.2000 0.8450 12 C(13) Bbb -0.0042 -0.557 -0.199 -0.186 0.8666 0.1744 -0.4675 Bcc 0.0097 1.303 0.465 0.434 -0.0538 0.9641 0.2599 Baa -0.0025 -1.357 -0.484 -0.453 0.4238 -0.1040 0.8998 13 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.9047 0.0974 -0.4148 Bcc 0.0048 2.565 0.915 0.856 -0.0445 0.9898 0.1353 Baa -0.0047 -2.487 -0.887 -0.829 0.1077 -0.5317 0.8400 14 H(1) Bbb -0.0043 -2.271 -0.810 -0.757 0.9821 0.1880 -0.0069 Bcc 0.0089 4.757 1.698 1.587 -0.1543 0.8258 0.5425 Baa -0.0045 -2.416 -0.862 -0.806 0.6526 -0.4790 0.5871 15 H(1) Bbb -0.0044 -2.346 -0.837 -0.782 -0.6771 -0.0210 0.7356 Bcc 0.0089 4.761 1.699 1.588 0.3400 0.8776 0.3380 Baa -0.0239 1.731 0.618 0.577 0.3023 0.8874 0.3481 16 O(17) Bbb -0.0218 1.578 0.563 0.526 0.1441 -0.4036 0.9035 Bcc 0.0457 -3.309 -1.181 -1.104 0.9422 -0.2230 -0.2499 Baa -0.0199 1.439 0.513 0.480 0.3133 -0.6492 0.6931 17 O(17) Bbb -0.0188 1.360 0.485 0.454 0.1517 0.7547 0.6383 Bcc 0.0387 -2.799 -0.999 -0.934 0.9375 0.0948 -0.3349 Baa -0.0143 -7.645 -2.728 -2.550 0.3992 -0.3066 0.8641 18 H(1) Bbb -0.0112 -5.950 -2.123 -1.985 -0.0359 0.9365 0.3489 Bcc 0.0255 13.596 4.851 4.535 0.9162 0.1703 -0.3628 Baa -0.9140 66.139 23.600 22.061 0.1691 0.4854 0.8578 19 O(17) Bbb -0.8266 59.811 21.342 19.951 -0.2351 0.8651 -0.4432 Bcc 1.7406 -125.949 -44.942 -42.012 0.9572 0.1268 -0.2604 Baa -1.4629 105.855 37.772 35.309 0.0667 0.7928 0.6058 20 O(17) Bbb -1.4156 102.431 36.550 34.167 0.2597 -0.6000 0.7567 Bcc 2.8785 -208.285 -74.321 -69.476 0.9634 0.1068 -0.2459 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.7066 -5.5568 -0.0014 0.0009 0.0012 9.1961 Low frequencies --- 30.0420 97.4104 139.8002 Diagonal vibrational polarizability: 19.4071535 27.8602272 44.4556850 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 -- 29.8888 97.4075 139.7889 Red. masses -- 5.4194 6.3743 4.1438 Frc consts -- 0.0029 0.0356 0.0477 IR Inten -- 1.6983 1.8690 1.1598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.18 -0.28 0.06 0.25 0.14 -0.11 -0.10 -0.04 2 6 -0.02 -0.08 -0.13 -0.05 0.22 0.11 -0.05 -0.07 0.01 3 1 0.03 -0.20 0.00 -0.19 0.27 0.08 0.01 -0.11 0.05 4 1 -0.05 0.01 -0.15 -0.02 0.31 0.14 -0.05 -0.08 0.01 5 6 -0.04 0.06 -0.06 -0.03 0.01 0.05 -0.05 0.03 0.02 6 1 -0.11 0.16 -0.17 0.10 -0.03 0.08 -0.11 0.03 0.04 7 6 0.00 -0.01 -0.02 -0.06 -0.11 0.03 -0.04 0.13 0.02 8 1 0.01 -0.03 0.00 -0.10 -0.18 0.11 -0.08 0.22 -0.09 9 1 0.04 -0.02 -0.05 -0.07 -0.17 -0.06 0.01 0.22 0.14 10 6 -0.03 -0.03 0.05 -0.04 -0.08 -0.02 -0.04 -0.04 0.02 11 1 0.02 0.05 0.09 -0.07 -0.16 -0.05 -0.03 -0.22 0.01 12 6 -0.09 -0.15 0.17 -0.01 0.03 -0.13 0.14 -0.01 -0.07 13 1 -0.10 -0.11 0.27 -0.08 -0.01 -0.20 0.46 0.02 -0.22 14 1 -0.13 -0.26 0.12 0.07 0.08 -0.07 0.00 0.27 -0.09 15 1 -0.10 -0.15 0.21 0.01 0.10 -0.21 0.11 -0.28 0.03 16 8 -0.02 0.19 0.08 -0.16 -0.04 0.01 0.02 0.02 -0.02 17 8 0.07 0.09 0.23 -0.08 0.00 -0.09 0.25 0.02 -0.09 18 1 0.08 0.10 0.36 -0.09 -0.06 0.15 0.28 0.08 0.09 19 8 -0.06 -0.10 -0.08 -0.06 -0.03 0.07 -0.29 -0.06 0.10 20 8 0.17 0.02 -0.26 0.47 0.00 -0.03 0.02 -0.02 0.01 4 5 6 A A A Frequencies -- 164.9846 200.0484 214.6413 Red. masses -- 3.0477 2.3091 1.4288 Frc consts -- 0.0489 0.0544 0.0388 IR Inten -- 0.1528 2.7376 0.9153 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 -0.01 -0.23 0.18 0.47 0.12 -0.32 -0.39 2 6 -0.02 0.12 0.11 0.01 -0.05 0.06 0.00 -0.05 0.05 3 1 -0.21 0.04 0.25 0.15 0.20 -0.30 -0.19 -0.35 0.48 4 1 0.07 0.32 0.21 0.07 -0.56 0.11 0.05 0.46 0.11 5 6 0.04 0.04 -0.05 0.06 0.00 -0.04 0.03 -0.01 -0.02 6 1 0.14 0.04 -0.07 0.06 0.01 -0.06 0.04 -0.01 -0.02 7 6 -0.02 -0.06 -0.09 0.02 0.03 -0.08 0.02 0.03 -0.03 8 1 -0.03 -0.11 -0.03 0.03 0.03 -0.08 0.04 0.05 -0.06 9 1 0.01 -0.10 -0.15 0.03 0.04 -0.07 0.03 0.05 0.00 10 6 -0.04 -0.04 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.01 11 1 0.02 0.01 0.04 0.06 -0.05 0.05 0.04 -0.01 0.03 12 6 -0.21 -0.05 0.05 -0.06 0.00 0.01 0.00 0.01 0.01 13 1 -0.49 -0.08 0.18 -0.08 -0.01 0.01 0.09 0.02 -0.02 14 1 -0.10 -0.29 0.07 -0.08 -0.03 0.00 -0.07 0.07 -0.02 15 1 -0.19 0.19 -0.02 -0.07 0.02 0.04 -0.02 -0.06 0.08 16 8 0.09 0.04 -0.05 0.18 0.02 -0.04 0.07 -0.02 -0.03 17 8 0.19 0.04 -0.07 -0.12 0.03 0.03 -0.10 0.00 0.00 18 1 0.20 0.07 -0.02 -0.18 -0.08 -0.15 -0.14 -0.05 -0.13 19 8 -0.01 -0.02 0.01 -0.12 -0.01 0.04 -0.04 0.01 0.02 20 8 -0.04 -0.07 0.07 0.06 0.00 0.01 0.03 0.02 -0.01 7 8 9 A A A Frequencies -- 238.6801 251.7227 311.3396 Red. masses -- 1.1525 4.5104 3.7596 Frc consts -- 0.0387 0.1684 0.2147 IR Inten -- 0.1321 2.4313 6.7614 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.07 0.09 0.41 0.23 -0.04 0.07 -0.17 -0.07 2 6 -0.02 0.04 0.03 0.16 0.18 -0.07 0.11 -0.12 0.00 3 1 -0.06 0.08 -0.02 0.04 0.25 -0.13 0.28 -0.18 0.04 4 1 0.01 0.00 0.06 0.09 0.31 -0.14 0.04 -0.16 -0.07 5 6 0.00 0.00 -0.02 0.11 -0.09 0.00 0.06 0.04 0.11 6 1 0.02 0.00 -0.03 0.18 -0.14 0.04 0.01 0.08 0.06 7 6 -0.01 -0.04 -0.02 0.07 -0.04 -0.03 0.04 -0.10 0.10 8 1 0.01 -0.07 0.02 0.11 -0.05 -0.02 -0.02 -0.18 0.22 9 1 -0.01 -0.07 -0.06 0.00 -0.05 -0.02 0.04 -0.18 -0.01 10 6 -0.01 0.00 0.00 0.02 0.02 0.02 0.02 -0.07 0.08 11 1 0.01 0.05 0.02 0.10 -0.05 0.08 0.03 -0.09 0.08 12 6 -0.05 -0.01 0.02 -0.09 0.11 -0.03 -0.13 0.13 -0.08 13 1 0.48 0.05 -0.21 -0.11 0.06 -0.16 -0.19 0.02 -0.36 14 1 -0.44 0.33 -0.16 -0.14 0.20 -0.05 -0.21 0.33 -0.09 15 1 -0.15 -0.39 0.41 -0.10 0.19 0.05 -0.15 0.31 0.04 16 8 0.00 0.01 -0.01 0.00 -0.10 0.02 0.00 0.02 0.09 17 8 0.02 0.00 0.01 0.04 -0.19 0.16 -0.02 0.17 -0.17 18 1 0.02 0.01 0.00 0.06 -0.15 0.19 -0.06 0.00 0.10 19 8 0.06 0.00 -0.02 -0.20 -0.01 0.04 0.01 -0.11 0.03 20 8 0.00 0.00 0.00 -0.09 0.11 -0.12 -0.06 0.01 -0.12 10 11 12 A A A Frequencies -- 345.8310 377.9486 397.1269 Red. masses -- 2.3612 2.2390 1.5959 Frc consts -- 0.1664 0.1884 0.1483 IR Inten -- 13.3028 30.9734 28.9525 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.01 -0.15 0.15 -0.06 -0.04 0.15 0.02 -0.09 2 6 0.09 0.03 -0.08 0.12 -0.04 0.00 0.02 0.02 -0.07 3 1 0.19 0.01 -0.09 0.20 -0.06 0.00 0.07 0.03 -0.08 4 1 -0.07 0.10 -0.25 0.05 -0.03 -0.08 -0.09 0.08 -0.17 5 6 0.00 0.02 0.10 0.07 -0.01 0.06 -0.03 0.00 0.04 6 1 -0.07 -0.02 0.16 0.08 0.00 0.05 -0.01 0.02 0.02 7 6 -0.05 0.15 0.05 -0.03 -0.03 -0.03 -0.07 -0.11 0.03 8 1 -0.19 0.35 -0.17 -0.03 -0.14 0.10 -0.04 -0.26 0.22 9 1 -0.01 0.33 0.30 -0.17 -0.12 -0.12 -0.13 -0.27 -0.19 10 6 -0.04 -0.02 -0.07 -0.02 0.07 -0.12 -0.07 0.01 0.01 11 1 -0.06 0.00 -0.08 -0.01 0.09 -0.11 -0.10 0.00 -0.02 12 6 -0.13 -0.03 -0.05 0.00 -0.10 0.03 0.04 -0.04 0.02 13 1 -0.10 -0.03 -0.10 0.13 0.00 0.23 0.11 0.00 0.08 14 1 -0.25 -0.02 -0.12 -0.06 -0.25 -0.04 0.10 -0.04 0.05 15 1 -0.16 -0.01 0.09 -0.02 -0.29 0.09 0.06 -0.15 -0.07 16 8 0.05 -0.03 0.04 -0.02 -0.02 0.06 0.09 -0.01 0.02 17 8 -0.01 -0.01 0.03 -0.02 0.05 -0.07 0.01 0.03 0.00 18 1 0.01 0.11 -0.32 -0.08 -0.29 0.62 0.05 0.28 -0.68 19 8 0.02 -0.01 -0.05 -0.09 0.11 -0.05 -0.03 0.03 0.02 20 8 0.06 -0.11 0.06 0.01 0.02 0.07 0.00 0.05 0.00 13 14 15 A A A Frequencies -- 439.2413 534.5344 601.0168 Red. masses -- 2.0652 4.0672 2.7477 Frc consts -- 0.2348 0.6847 0.5848 IR Inten -- 59.9593 10.8065 0.0519 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.07 0.09 -0.05 -0.03 -0.03 -0.27 -0.14 -0.13 2 6 0.05 -0.06 0.08 0.01 0.00 0.01 0.07 0.00 0.04 3 1 0.06 -0.08 0.11 0.05 -0.04 0.05 0.40 -0.18 0.19 4 1 0.15 -0.15 0.17 0.01 -0.03 0.01 0.06 -0.22 0.03 5 6 0.07 -0.01 0.00 0.00 0.05 0.01 0.02 0.25 0.04 6 1 0.11 0.01 -0.04 -0.01 0.02 0.05 0.01 0.10 0.23 7 6 0.08 -0.01 -0.05 0.01 0.02 0.02 -0.02 0.06 0.07 8 1 0.08 0.03 -0.10 0.16 -0.27 0.34 -0.18 -0.19 0.41 9 1 0.02 0.02 0.00 -0.18 -0.25 -0.34 0.07 -0.18 -0.30 10 6 0.08 0.02 -0.07 0.00 0.20 0.02 -0.01 -0.04 0.00 11 1 0.14 -0.01 -0.03 0.02 0.31 0.05 -0.05 -0.09 -0.04 12 6 -0.02 -0.03 -0.01 0.06 0.21 0.13 -0.03 -0.06 -0.04 13 1 -0.03 -0.01 0.05 0.05 0.20 0.07 -0.04 -0.06 -0.05 14 1 -0.11 -0.13 -0.08 0.07 0.28 0.15 -0.07 -0.08 -0.07 15 1 -0.05 -0.02 0.11 0.07 0.24 0.09 -0.04 -0.04 0.01 16 8 -0.18 0.01 0.05 -0.02 -0.01 -0.03 -0.03 0.01 -0.16 17 8 0.01 0.01 0.02 0.00 -0.04 0.01 0.00 -0.15 0.04 18 1 0.13 0.46 -0.68 0.02 0.03 -0.08 0.03 -0.07 0.03 19 8 -0.06 0.03 -0.01 -0.11 -0.06 -0.17 0.03 0.00 0.03 20 8 0.01 0.01 0.01 0.05 -0.28 0.02 -0.01 0.04 0.00 16 17 18 A A A Frequencies -- 620.9003 793.1196 841.3579 Red. masses -- 2.6941 3.8165 2.7882 Frc consts -- 0.6119 1.4145 1.1629 IR Inten -- 1.6944 2.9031 2.1283 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.05 -0.03 -0.02 0.05 0.12 -0.25 -0.06 -0.18 2 6 -0.17 0.02 -0.05 0.05 -0.02 -0.01 -0.11 0.05 -0.03 3 1 -0.23 0.05 -0.07 -0.26 0.02 0.01 0.19 -0.06 0.03 4 1 -0.20 0.10 -0.08 0.29 0.04 0.24 -0.24 -0.10 -0.16 5 6 -0.09 0.01 0.06 0.03 -0.07 -0.08 0.01 0.12 0.04 6 1 -0.27 0.00 0.10 -0.11 -0.04 -0.09 0.17 0.10 0.02 7 6 0.10 0.01 0.11 0.10 -0.07 0.29 0.08 -0.01 -0.13 8 1 0.10 -0.15 0.31 0.17 0.04 0.13 0.02 0.00 -0.13 9 1 0.03 -0.16 -0.13 0.19 0.01 0.40 0.28 0.02 -0.11 10 6 0.24 0.02 -0.11 -0.05 -0.08 0.09 0.01 -0.13 0.09 11 1 0.22 -0.11 -0.14 -0.24 0.18 -0.05 0.13 0.16 0.20 12 6 0.00 -0.03 -0.04 -0.03 -0.09 -0.03 -0.01 -0.06 0.05 13 1 -0.16 -0.05 0.03 -0.08 -0.20 -0.32 -0.03 -0.21 -0.38 14 1 -0.27 -0.29 -0.26 0.01 0.14 0.04 0.12 0.34 0.21 15 1 -0.09 0.17 0.32 -0.01 0.03 -0.13 0.04 0.10 -0.16 16 8 0.07 -0.03 0.03 0.00 0.07 -0.12 0.02 -0.06 0.15 17 8 0.00 0.00 -0.01 0.00 0.03 0.02 -0.01 -0.05 -0.04 18 1 -0.02 -0.06 -0.01 0.00 0.03 -0.01 -0.01 -0.05 -0.04 19 8 -0.06 0.02 0.00 -0.09 0.16 -0.16 -0.04 0.12 -0.11 20 8 -0.01 0.01 0.00 0.01 -0.02 0.04 0.01 0.00 0.03 19 20 21 A A A Frequencies -- 892.5672 908.5626 954.4395 Red. masses -- 2.0896 2.1235 2.2558 Frc consts -- 0.9808 1.0328 1.2107 IR Inten -- 4.0878 9.5652 4.3442 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.07 0.14 0.50 0.03 0.15 0.00 0.09 0.16 2 6 0.02 -0.04 -0.02 0.06 -0.07 0.09 0.09 -0.03 -0.05 3 1 -0.31 0.08 -0.08 0.03 0.09 -0.10 -0.33 0.04 -0.03 4 1 0.16 0.13 0.13 -0.14 0.12 -0.12 0.41 0.09 0.28 5 6 0.01 -0.01 -0.04 -0.08 -0.07 0.05 0.00 0.06 -0.09 6 1 -0.26 0.01 -0.02 -0.17 -0.12 0.12 -0.24 0.22 -0.25 7 6 0.10 0.17 -0.01 -0.08 0.08 -0.10 -0.12 0.03 0.01 8 1 0.30 -0.15 0.34 -0.09 -0.10 0.12 -0.27 -0.01 0.08 9 1 0.05 -0.14 -0.45 -0.11 -0.08 -0.32 -0.12 -0.01 -0.04 10 6 -0.09 0.09 0.05 0.07 -0.09 0.04 0.03 -0.08 -0.01 11 1 -0.02 0.11 0.11 0.14 -0.02 0.09 -0.08 -0.17 -0.10 12 6 -0.06 -0.10 -0.09 0.05 -0.05 0.05 0.07 0.03 0.06 13 1 0.00 -0.11 -0.16 -0.15 -0.22 -0.32 -0.11 -0.03 -0.02 14 1 0.06 0.02 0.01 -0.05 0.18 0.04 -0.11 0.00 -0.06 15 1 -0.02 -0.18 -0.30 0.04 0.30 0.14 0.02 0.26 0.29 16 8 -0.01 -0.03 0.09 -0.04 0.01 -0.10 0.02 0.06 0.13 17 8 0.00 0.00 -0.01 0.01 0.06 0.04 -0.02 -0.12 -0.07 18 1 0.00 0.00 -0.03 0.01 0.06 0.03 0.02 -0.03 -0.06 19 8 0.03 -0.04 0.03 0.00 0.05 -0.03 0.00 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 992.6118 1027.0678 1058.5383 Red. masses -- 2.4814 1.8667 1.3541 Frc consts -- 1.4405 1.1601 0.8939 IR Inten -- 3.6875 3.5662 2.0094 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.01 0.14 0.15 0.05 0.12 0.04 -0.06 -0.09 2 6 0.01 -0.07 0.12 0.02 -0.04 0.00 -0.01 0.03 0.05 3 1 0.15 0.11 -0.13 -0.16 0.06 -0.07 0.27 -0.02 0.03 4 1 -0.34 0.12 -0.24 0.07 0.09 0.05 -0.18 -0.06 -0.13 5 6 -0.09 0.02 0.04 -0.03 0.06 0.00 -0.01 -0.02 -0.06 6 1 -0.11 0.16 -0.12 -0.25 0.00 0.11 0.21 -0.02 -0.12 7 6 0.09 -0.06 0.00 0.07 0.01 -0.03 0.01 0.04 0.00 8 1 0.15 0.03 -0.12 -0.16 -0.01 0.04 0.39 -0.02 0.00 9 1 0.32 0.03 0.07 0.52 -0.03 -0.15 0.11 -0.02 -0.09 10 6 -0.01 0.02 0.00 -0.05 -0.13 -0.01 -0.08 0.00 0.07 11 1 0.01 0.04 0.02 -0.11 -0.28 -0.08 -0.36 -0.21 -0.18 12 6 -0.04 0.02 -0.03 -0.02 0.13 0.01 0.08 0.00 -0.04 13 1 0.10 0.12 0.15 0.14 0.30 0.42 -0.19 -0.04 0.05 14 1 0.07 -0.08 0.01 0.07 -0.14 0.02 -0.23 -0.22 -0.27 15 1 -0.02 -0.19 -0.13 -0.02 -0.19 0.03 -0.02 0.20 0.38 16 8 0.01 0.19 0.02 -0.02 -0.10 -0.01 0.00 -0.02 0.03 17 8 -0.03 -0.16 -0.08 0.01 0.07 0.04 0.00 0.01 0.00 18 1 0.06 0.05 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 -0.01 19 8 -0.01 0.00 -0.01 0.00 0.04 -0.04 0.00 0.01 -0.02 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1112.9503 1153.6616 1183.8442 Red. masses -- 3.0567 2.0699 2.1185 Frc consts -- 2.2308 1.6232 1.7493 IR Inten -- 23.7075 18.2441 8.7610 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.02 -0.06 0.38 0.04 0.17 -0.19 0.05 0.05 2 6 -0.13 -0.03 -0.06 -0.09 -0.12 0.02 0.02 0.00 -0.07 3 1 -0.27 0.04 -0.12 -0.30 0.18 -0.31 -0.20 -0.05 0.06 4 1 -0.21 0.03 -0.13 -0.26 0.25 -0.16 0.20 -0.01 0.13 5 6 0.25 -0.14 0.10 0.15 0.16 -0.02 -0.02 -0.01 0.16 6 1 0.38 -0.22 0.19 0.25 0.25 -0.17 -0.26 -0.11 0.34 7 6 0.02 0.12 0.01 -0.01 -0.04 0.03 0.09 -0.06 -0.07 8 1 -0.13 -0.10 0.32 -0.16 0.05 -0.04 0.12 0.03 -0.19 9 1 -0.23 -0.07 -0.20 0.05 0.05 0.15 0.37 0.01 -0.03 10 6 -0.05 -0.13 -0.01 -0.03 0.07 -0.04 -0.13 0.05 -0.11 11 1 -0.07 -0.34 -0.05 -0.15 0.14 -0.13 -0.24 -0.03 -0.20 12 6 -0.02 0.06 0.03 0.03 -0.04 0.03 0.07 -0.04 0.07 13 1 0.05 0.12 0.17 -0.08 -0.13 -0.17 -0.14 -0.16 -0.18 14 1 0.07 0.02 0.08 -0.07 0.09 -0.01 -0.13 0.21 0.01 15 1 -0.02 -0.06 0.05 0.02 0.18 0.08 0.05 0.32 0.17 16 8 -0.02 0.14 -0.02 -0.03 -0.08 -0.02 0.01 0.05 -0.03 17 8 -0.01 -0.05 -0.03 0.01 0.01 0.02 -0.01 -0.02 -0.01 18 1 0.05 0.10 -0.01 -0.01 -0.03 0.00 0.02 0.05 0.03 19 8 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.05 0.01 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.02 28 29 30 A A A Frequencies -- 1194.3836 1275.4018 1284.0200 Red. masses -- 2.2795 1.3667 4.6712 Frc consts -- 1.9160 1.3098 4.5376 IR Inten -- 7.0390 5.5839 5.2383 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.06 0.11 0.00 -0.04 -0.09 -0.02 0.05 0.09 2 6 0.00 -0.04 -0.07 -0.01 0.02 0.02 0.01 -0.02 -0.03 3 1 -0.30 0.01 -0.05 0.07 0.00 0.02 -0.09 -0.01 -0.01 4 1 0.13 0.09 0.08 -0.05 -0.08 -0.03 0.08 0.07 0.05 5 6 0.04 0.05 0.13 0.03 -0.07 -0.06 -0.04 0.05 0.07 6 1 -0.06 0.02 0.20 0.00 -0.21 0.13 0.07 0.17 -0.09 7 6 -0.03 -0.06 -0.09 -0.03 0.01 0.01 0.01 0.00 -0.02 8 1 -0.07 -0.01 -0.15 -0.54 0.01 0.12 0.60 -0.01 -0.11 9 1 -0.07 0.07 0.11 0.57 -0.02 -0.13 -0.32 0.01 0.05 10 6 -0.01 0.05 0.20 0.01 0.03 0.00 0.00 -0.04 -0.05 11 1 0.20 0.18 0.39 -0.08 0.47 -0.03 -0.20 -0.19 -0.24 12 6 0.06 0.00 -0.14 0.02 -0.01 -0.01 -0.02 -0.02 0.05 13 1 -0.14 0.04 0.14 -0.04 -0.03 -0.03 0.05 -0.05 -0.10 14 1 -0.15 -0.42 -0.36 -0.06 -0.04 -0.07 0.05 0.11 0.13 15 1 -0.03 -0.10 0.21 0.01 0.03 0.04 0.01 0.02 -0.07 16 8 0.00 0.02 -0.03 0.00 0.02 0.03 0.01 -0.02 -0.02 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 18 1 0.02 0.04 0.03 0.01 0.02 -0.01 0.04 0.10 0.06 19 8 -0.01 0.04 -0.02 0.00 0.04 0.07 0.04 0.26 0.23 20 8 0.00 -0.04 -0.02 -0.01 -0.06 -0.05 -0.03 -0.24 -0.22 31 32 33 A A A Frequencies -- 1320.7618 1363.2043 1371.2242 Red. masses -- 1.3856 1.2270 1.5096 Frc consts -- 1.4241 1.3434 1.6724 IR Inten -- 3.9049 11.1412 9.1085 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.08 0.14 -0.07 -0.02 -0.03 0.01 0.03 0.04 2 6 0.02 -0.04 -0.06 0.01 0.01 0.01 0.00 0.00 -0.01 3 1 -0.15 -0.05 -0.01 -0.02 0.03 -0.01 0.02 -0.03 0.03 4 1 0.18 0.06 0.11 -0.06 0.01 -0.05 0.03 0.00 0.02 5 6 -0.08 0.01 0.05 0.04 0.01 0.02 -0.05 -0.01 0.03 6 1 0.72 -0.09 0.02 -0.31 0.04 0.05 0.23 0.19 -0.29 7 6 -0.10 0.03 0.01 0.00 0.01 -0.04 0.06 0.03 0.04 8 1 0.29 0.00 -0.04 0.19 0.00 -0.07 0.03 0.01 0.08 9 1 0.38 -0.02 -0.14 -0.25 0.00 -0.01 -0.12 -0.04 -0.03 10 6 0.08 -0.01 0.01 0.06 -0.09 0.03 -0.11 -0.10 -0.10 11 1 -0.13 0.15 -0.15 -0.47 0.63 -0.33 0.35 0.54 0.35 12 6 -0.04 0.00 -0.01 -0.01 0.02 -0.02 0.05 0.00 -0.04 13 1 0.10 0.04 0.01 0.06 0.07 0.07 -0.07 0.08 0.27 14 1 0.10 -0.01 0.07 0.08 -0.05 0.03 0.01 0.14 -0.02 15 1 -0.03 -0.03 -0.01 -0.02 -0.05 0.04 -0.02 0.16 0.28 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.00 -0.01 0.00 19 8 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.02 20 8 0.00 0.02 0.02 0.00 0.02 0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1383.7627 1414.5746 1417.1262 Red. masses -- 1.3262 1.4428 1.2745 Frc consts -- 1.4962 1.7010 1.5080 IR Inten -- 7.0541 10.9756 13.0886 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.04 0.08 -0.20 -0.01 0.05 0.50 0.19 0.13 2 6 -0.03 -0.04 -0.01 0.06 -0.01 0.00 -0.12 0.02 -0.06 3 1 0.12 -0.01 -0.06 -0.19 0.02 0.03 0.43 -0.25 0.16 4 1 0.10 0.10 0.11 -0.09 0.03 -0.14 0.31 -0.10 0.36 5 6 -0.05 0.07 -0.10 -0.10 -0.01 0.02 0.02 -0.02 0.04 6 1 0.20 -0.52 0.62 0.36 0.07 -0.18 -0.03 0.15 -0.16 7 6 0.06 -0.02 0.01 0.13 0.01 -0.02 0.02 0.01 -0.01 8 1 -0.01 0.03 -0.05 -0.45 0.04 0.06 -0.10 0.01 0.00 9 1 -0.35 -0.01 0.08 -0.27 -0.03 -0.03 -0.05 -0.01 -0.03 10 6 -0.03 -0.02 -0.01 -0.01 0.00 0.02 0.00 -0.01 0.01 11 1 0.01 0.08 0.03 -0.20 0.03 -0.13 -0.09 0.05 -0.06 12 6 0.01 0.00 0.00 0.02 0.06 0.05 0.01 0.03 0.03 13 1 -0.04 0.00 0.03 -0.12 -0.12 -0.34 -0.05 -0.05 -0.15 14 1 0.01 0.02 0.00 -0.10 -0.30 -0.10 -0.06 -0.15 -0.06 15 1 -0.01 0.01 0.07 0.05 -0.26 -0.14 0.03 -0.13 -0.08 16 8 0.00 0.03 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 17 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.13 -0.07 0.00 0.01 0.01 0.01 0.02 0.02 19 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1433.0406 1435.0203 1477.0085 Red. masses -- 1.2824 1.2177 1.0855 Frc consts -- 1.5517 1.4774 1.3952 IR Inten -- 50.1310 18.4829 4.3761 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.03 0.03 -0.03 -0.05 -0.05 0.04 -0.09 -0.14 2 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 3 1 0.04 -0.04 0.04 0.01 0.07 -0.08 0.00 0.09 -0.11 4 1 0.04 -0.02 0.04 -0.01 0.04 0.00 0.08 -0.04 0.09 5 6 -0.04 0.00 0.00 0.02 0.02 -0.03 -0.02 0.00 0.00 6 1 0.09 0.01 -0.05 -0.08 -0.09 0.13 0.04 -0.02 0.01 7 6 0.07 0.00 -0.03 -0.04 0.00 0.04 0.00 0.01 -0.07 8 1 -0.32 -0.02 0.07 0.21 0.07 -0.10 0.10 -0.45 0.50 9 1 -0.15 0.03 0.05 0.03 -0.07 -0.07 0.08 0.39 0.50 10 6 0.02 0.04 0.05 -0.02 -0.04 -0.04 -0.01 -0.01 -0.02 11 1 -0.22 -0.10 -0.15 0.15 0.11 0.11 0.01 0.07 0.00 12 6 -0.03 -0.07 -0.06 0.02 0.05 0.04 0.00 0.01 0.02 13 1 0.12 0.10 0.33 -0.11 -0.07 -0.21 0.11 0.00 -0.08 14 1 0.10 0.31 0.10 -0.06 -0.20 -0.07 -0.04 -0.13 -0.04 15 1 -0.06 0.25 0.13 0.04 -0.20 -0.07 0.02 0.07 -0.07 16 8 0.03 -0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 17 8 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 18 1 0.20 0.55 0.28 0.25 0.69 0.35 0.02 0.06 0.01 19 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2160 1492.5901 1508.8108 Red. masses -- 1.0458 1.0466 1.0557 Frc consts -- 1.3702 1.3737 1.4160 IR Inten -- 7.9532 8.0644 3.7915 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.28 0.50 0.11 -0.09 -0.18 -0.29 -0.15 -0.15 2 6 0.01 -0.02 -0.03 0.00 0.01 0.01 -0.02 -0.04 0.02 3 1 0.23 -0.26 0.24 -0.10 0.08 -0.06 0.42 0.26 -0.46 4 1 -0.18 0.41 -0.20 0.05 -0.17 0.06 0.21 0.52 0.24 5 6 0.02 -0.01 -0.03 0.00 0.01 0.01 -0.01 -0.03 0.03 6 1 -0.08 -0.03 0.01 0.01 0.01 0.00 0.01 0.05 -0.08 7 6 -0.01 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.00 8 1 0.01 -0.07 0.08 -0.04 0.12 -0.13 -0.07 0.05 -0.05 9 1 0.05 0.05 0.07 -0.06 -0.10 -0.12 0.01 -0.05 -0.08 10 6 -0.01 -0.01 0.00 -0.03 -0.01 0.01 0.00 0.00 0.01 11 1 0.04 0.02 0.04 0.03 0.02 0.06 -0.03 -0.01 -0.01 12 6 -0.01 0.00 0.01 -0.04 -0.01 0.01 0.00 -0.01 0.00 13 1 0.25 0.04 -0.06 0.59 0.07 -0.21 0.03 0.01 0.03 14 1 -0.02 -0.16 -0.04 0.10 -0.43 -0.01 -0.04 0.01 -0.02 15 1 0.01 0.21 -0.06 -0.01 0.48 0.01 0.01 0.04 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.04 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1517.5141 3059.7917 3065.4310 Red. masses -- 1.0502 1.0386 1.0428 Frc consts -- 1.4249 5.7290 5.7735 IR Inten -- 7.9107 11.2396 3.3213 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.01 0.02 -0.05 0.55 -0.34 0.01 -0.09 0.06 2 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.01 0.00 -0.01 3 1 0.07 0.00 -0.01 -0.06 -0.38 -0.29 0.02 0.10 0.08 4 1 0.00 0.07 0.00 -0.35 -0.01 0.37 0.06 0.00 -0.06 5 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.02 6 1 -0.06 0.02 -0.02 -0.02 -0.12 -0.09 -0.04 -0.27 -0.21 7 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 8 1 -0.04 -0.04 0.05 0.02 0.10 0.07 0.02 0.11 0.08 9 1 0.04 0.04 0.05 0.02 -0.16 0.11 0.01 -0.12 0.08 10 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.06 0.00 0.03 0.00 -0.04 0.02 0.00 -0.03 12 6 -0.02 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.03 13 1 -0.08 -0.10 -0.29 -0.01 0.05 -0.02 -0.13 0.50 -0.18 14 1 0.58 -0.15 0.31 -0.03 -0.01 0.05 -0.27 -0.10 0.42 15 1 -0.16 -0.18 0.59 0.04 0.00 0.01 0.47 -0.02 0.10 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 46 47 48 A A A Frequencies -- 3068.3473 3070.1549 3086.1982 Red. masses -- 1.0662 1.0744 1.0837 Frc consts -- 5.9144 5.9666 6.0816 IR Inten -- 10.9132 19.3172 18.6661 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.10 -0.06 -0.01 0.05 -0.03 0.00 -0.01 0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 1 -0.01 -0.06 -0.05 -0.02 -0.12 -0.10 0.00 0.02 0.02 4 1 -0.08 0.00 0.09 -0.03 0.00 0.03 0.02 0.00 -0.02 5 6 0.00 0.02 0.01 -0.01 -0.06 -0.04 0.00 0.00 0.00 6 1 -0.03 -0.20 -0.15 0.10 0.67 0.52 0.00 -0.03 -0.02 7 6 0.01 -0.03 0.06 0.00 0.01 0.01 0.00 0.01 -0.02 8 1 -0.05 -0.33 -0.25 -0.03 -0.14 -0.10 0.02 0.15 0.11 9 1 -0.07 0.63 -0.42 0.00 0.03 -0.02 0.03 -0.27 0.18 10 6 0.02 0.00 -0.02 0.01 0.00 -0.01 0.05 0.01 -0.06 11 1 -0.22 -0.03 0.27 -0.07 -0.01 0.09 -0.58 -0.08 0.70 12 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 13 1 -0.02 0.08 -0.03 -0.07 0.26 -0.09 0.00 0.00 0.00 14 1 -0.04 -0.01 0.06 -0.11 -0.04 0.16 0.08 0.03 -0.12 15 1 0.10 0.00 0.02 0.25 -0.01 0.06 0.02 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3119.9778 3136.6709 3144.8436 Red. masses -- 1.0986 1.1011 1.1022 Frc consts -- 6.3009 6.3829 6.4223 IR Inten -- 3.9702 18.6312 12.1067 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.07 0.05 -0.07 0.61 -0.38 0.00 0.01 -0.01 2 6 0.00 0.01 0.00 -0.03 -0.08 0.04 0.00 0.00 0.00 3 1 -0.01 -0.08 -0.07 0.06 0.32 0.27 0.00 0.02 0.01 4 1 -0.02 0.00 0.02 0.36 -0.01 -0.37 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.01 0.10 0.08 0.01 0.05 0.04 0.00 -0.01 0.00 7 6 -0.01 -0.09 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.11 0.66 0.53 0.01 0.07 0.06 0.00 0.01 0.01 9 1 -0.05 0.39 -0.28 -0.01 0.07 -0.05 0.00 0.02 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.05 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.17 0.70 -0.24 14 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.17 0.04 -0.24 15 1 0.02 0.00 0.01 0.02 0.00 0.00 -0.56 0.00 -0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3150.9509 3151.7286 3765.4783 Red. masses -- 1.1033 1.1030 1.0685 Frc consts -- 6.4542 6.4556 8.9264 IR Inten -- 6.9055 22.5110 49.8255 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 6 -0.02 0.04 0.05 0.02 -0.03 -0.05 0.00 0.00 0.00 3 1 -0.08 -0.42 -0.33 0.08 0.38 0.29 0.00 0.00 0.00 4 1 0.36 0.01 -0.36 -0.31 -0.01 0.31 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.04 -0.03 0.01 0.08 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 -0.02 0.00 0.03 0.02 0.00 0.00 0.00 9 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.06 -0.01 0.07 -0.06 -0.01 0.08 0.00 0.00 0.00 12 6 0.05 0.01 -0.03 0.06 0.02 -0.03 0.00 0.00 0.00 13 1 0.03 -0.09 0.03 0.04 -0.11 0.03 0.00 0.00 0.00 14 1 -0.26 -0.09 0.42 -0.30 -0.11 0.48 0.00 0.00 0.00 15 1 -0.40 0.01 -0.10 -0.43 0.02 -0.10 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.35 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 840.354201375.874971782.18811 X 0.99936 0.02377 0.02686 Y -0.02399 0.99968 0.00812 Z -0.02666 -0.00876 0.99961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10307 0.06295 0.04860 Rotational constants (GHZ): 2.14760 1.31170 1.01265 Zero-point vibrational energy 437133.7 (Joules/Mol) 104.47747 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.00 140.15 201.12 237.38 287.82 (Kelvin) 308.82 343.41 362.17 447.95 497.57 543.78 571.38 631.97 769.07 864.73 893.34 1141.12 1210.52 1284.20 1307.22 1373.22 1428.15 1477.72 1523.00 1601.29 1659.86 1703.29 1718.45 1835.02 1847.42 1900.28 1961.34 1972.88 1990.92 2035.25 2038.93 2061.82 2064.67 2125.08 2145.52 2147.50 2170.84 2183.36 4402.35 4410.47 4414.66 4417.26 4440.35 4488.95 4512.96 4524.72 4533.51 4534.63 5417.68 Zero-point correction= 0.166495 (Hartree/Particle) Thermal correction to Energy= 0.177097 Thermal correction to Enthalpy= 0.178041 Thermal correction to Gibbs Free Energy= 0.129700 Sum of electronic and zero-point Energies= -497.700059 Sum of electronic and thermal Energies= -497.689458 Sum of electronic and thermal Enthalpies= -497.688514 Sum of electronic and thermal Free Energies= -497.736855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.130 37.929 101.742 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.112 Vibrational 109.352 31.968 30.638 Vibration 1 0.594 1.984 5.837 Vibration 2 0.603 1.951 3.506 Vibration 3 0.615 1.914 2.807 Vibration 4 0.623 1.885 2.492 Vibration 5 0.638 1.840 2.133 Vibration 6 0.645 1.819 2.004 Vibration 7 0.657 1.781 1.813 Vibration 8 0.664 1.760 1.718 Vibration 9 0.700 1.652 1.355 Vibration 10 0.724 1.584 1.185 Vibration 11 0.748 1.517 1.047 Vibration 12 0.764 1.476 0.973 Vibration 13 0.799 1.385 0.829 Vibration 14 0.890 1.174 0.577 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.219930D-59 -59.657716 -137.366968 Total V=0 0.840836D+17 16.924711 38.970588 Vib (Bot) 0.346846D-73 -73.459863 -169.147585 Vib (Bot) 1 0.692719D+01 0.840557 1.935454 Vib (Bot) 2 0.210794D+01 0.323859 0.745712 Vib (Bot) 3 0.145467D+01 0.162766 0.374782 Vib (Bot) 4 0.122346D+01 0.087588 0.201679 Vib (Bot) 5 0.996717D+00 -0.001428 -0.003288 Vib (Bot) 6 0.923603D+00 -0.034515 -0.079473 Vib (Bot) 7 0.822014D+00 -0.085121 -0.195997 Vib (Bot) 8 0.774710D+00 -0.110861 -0.255267 Vib (Bot) 9 0.606880D+00 -0.216897 -0.499425 Vib (Bot) 10 0.534934D+00 -0.271700 -0.625612 Vib (Bot) 11 0.479072D+00 -0.319599 -0.735905 Vib (Bot) 12 0.449757D+00 -0.347023 -0.799049 Vib (Bot) 13 0.393805D+00 -0.404719 -0.931899 Vib (Bot) 14 0.297928D+00 -0.525889 -1.210904 Vib (Bot) 15 0.248185D+00 -0.605224 -1.393579 Vib (V=0) 0.132606D+04 3.122564 7.189970 Vib (V=0) 1 0.744521D+01 0.871877 2.007571 Vib (V=0) 2 0.266643D+01 0.425930 0.980741 Vib (V=0) 3 0.203821D+01 0.309248 0.712070 Vib (V=0) 4 0.182168D+01 0.260472 0.599760 Vib (V=0) 5 0.161510D+01 0.208199 0.479396 Vib (V=0) 6 0.155026D+01 0.190404 0.438421 Vib (V=0) 7 0.146214D+01 0.164988 0.379899 Vib (V=0) 8 0.142205D+01 0.152915 0.352099 Vib (V=0) 9 0.128632D+01 0.109350 0.251787 Vib (V=0) 10 0.123223D+01 0.090690 0.208822 Vib (V=0) 11 0.119247D+01 0.076446 0.176024 Vib (V=0) 12 0.117252D+01 0.069120 0.159154 Vib (V=0) 13 0.113646D+01 0.055555 0.127919 Vib (V=0) 14 0.108203D+01 0.034240 0.078841 Vib (V=0) 15 0.105821D+01 0.024571 0.056577 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.513859D+06 5.710844 13.149704 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001335 -0.000000863 0.000002450 2 6 -0.000006677 -0.000004985 -0.000000953 3 1 -0.000002935 0.000000063 -0.000000629 4 1 -0.000002345 0.000000222 -0.000001668 5 6 0.000002876 -0.000004113 0.000009223 6 1 0.000002804 -0.000004782 0.000001564 7 6 -0.000002717 0.000005217 -0.000007265 8 1 0.000003956 0.000001466 -0.000000245 9 1 -0.000001404 -0.000005257 0.000002824 10 6 0.000009568 -0.000003038 0.000006727 11 1 -0.000000321 0.000004370 -0.000002364 12 6 -0.000005298 -0.000004022 0.000005493 13 1 0.000001597 -0.000001306 -0.000002582 14 1 0.000001444 0.000002198 0.000000236 15 1 -0.000000571 -0.000000814 -0.000001284 16 8 -0.000003670 -0.000003151 -0.000015015 17 8 0.000002856 0.000021197 0.000010462 18 1 -0.000003482 -0.000006860 -0.000001627 19 8 -0.000000740 0.000010764 -0.000001540 20 8 0.000003726 -0.000006303 -0.000003806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021197 RMS 0.000005343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017080 RMS 0.000004655 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 --- 0.00150 0.00217 0.00239 0.00448 0.00531 Eigenvalues --- 0.01774 0.02226 0.03557 0.03826 0.04061 Eigenvalues --- 0.04417 0.04425 0.04499 0.04540 0.05088 Eigenvalues --- 0.05412 0.05645 0.06675 0.06980 0.07715 Eigenvalues --- 0.10956 0.12416 0.12507 0.13275 0.13586 Eigenvalues --- 0.14593 0.15103 0.18331 0.19108 0.19280 Eigenvalues --- 0.19764 0.21922 0.23810 0.25065 0.27787 Eigenvalues --- 0.28942 0.30883 0.31405 0.32491 0.33667 Eigenvalues --- 0.33856 0.34075 0.34143 0.34390 0.34442 Eigenvalues --- 0.34505 0.34956 0.34980 0.35038 0.35770 Eigenvalues --- 0.37397 0.45843 0.50879 0.53837 Angle between quadratic step and forces= 75.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027938 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 0.00000 0.00000 0.00000 0.00000 2.06034 R2 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 R3 2.05710 0.00000 0.00000 0.00000 0.00000 2.05710 R4 2.87043 -0.00001 0.00000 -0.00003 -0.00003 2.87040 R5 2.06516 0.00000 0.00000 0.00001 0.00001 2.06516 R6 2.88361 -0.00001 0.00000 -0.00002 -0.00002 2.88360 R7 2.69054 0.00001 0.00000 0.00004 0.00004 2.69058 R8 2.06036 0.00000 0.00000 0.00000 0.00000 2.06036 R9 2.06385 0.00001 0.00000 0.00002 0.00002 2.06387 R10 2.87662 -0.00001 0.00000 -0.00003 -0.00003 2.87659 R11 2.06145 0.00000 0.00000 0.00000 0.00000 2.06144 R12 2.85786 0.00000 0.00000 0.00001 0.00001 2.85787 R13 2.76947 0.00000 0.00000 0.00004 0.00004 2.76950 R14 2.05894 0.00000 0.00000 0.00000 0.00000 2.05894 R15 2.05742 0.00000 0.00000 0.00001 0.00001 2.05743 R16 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R17 2.68889 0.00002 0.00000 0.00005 0.00005 2.68894 R18 1.82591 0.00000 0.00000 0.00001 0.00001 1.82593 R19 2.45474 -0.00001 0.00000 -0.00002 -0.00002 2.45472 A1 1.89499 0.00000 0.00000 0.00000 0.00000 1.89499 A2 1.89589 0.00000 0.00000 0.00002 0.00002 1.89591 A3 1.92366 0.00000 0.00000 0.00004 0.00004 1.92370 A4 1.89542 0.00000 0.00000 0.00001 0.00001 1.89543 A5 1.93181 0.00000 0.00000 -0.00003 -0.00003 1.93177 A6 1.92132 0.00000 0.00000 -0.00003 -0.00003 1.92130 A7 1.90312 0.00000 0.00000 -0.00002 -0.00002 1.90310 A8 1.95194 0.00000 0.00000 -0.00002 -0.00002 1.95192 A9 1.95530 0.00001 0.00000 -0.00001 -0.00001 1.95529 A10 1.91566 0.00001 0.00000 0.00003 0.00003 1.91569 A11 1.76160 0.00000 0.00000 0.00003 0.00003 1.76162 A12 1.96611 -0.00001 0.00000 -0.00001 -0.00001 1.96609 A13 1.91367 0.00000 0.00000 -0.00005 -0.00005 1.91362 A14 1.88629 0.00000 0.00000 0.00001 0.00001 1.88630 A15 2.03594 0.00000 0.00000 0.00002 0.00002 2.03595 A16 1.85734 0.00000 0.00000 0.00000 0.00000 1.85734 A17 1.89427 0.00000 0.00000 0.00006 0.00006 1.89433 A18 1.86795 0.00000 0.00000 -0.00004 -0.00004 1.86791 A19 1.89560 0.00000 0.00000 0.00002 0.00002 1.89562 A20 2.02195 0.00000 0.00000 -0.00003 -0.00003 2.02192 A21 1.93965 -0.00001 0.00000 0.00004 0.00004 1.93969 A22 1.93415 0.00000 0.00000 0.00003 0.00003 1.93418 A23 1.83249 0.00000 0.00000 -0.00004 -0.00004 1.83245 A24 1.83045 0.00000 0.00000 -0.00002 -0.00002 1.83043 A25 1.91265 0.00000 0.00000 0.00004 0.00004 1.91269 A26 1.93594 -0.00001 0.00000 -0.00007 -0.00007 1.93587 A27 1.93264 0.00000 0.00000 0.00004 0.00004 1.93268 A28 1.89645 0.00000 0.00000 -0.00002 -0.00002 1.89642 A29 1.89257 0.00000 0.00000 0.00002 0.00002 1.89259 A30 1.89265 0.00000 0.00000 -0.00001 -0.00001 1.89264 A31 1.90539 0.00000 0.00000 0.00001 0.00001 1.90540 A32 1.78025 -0.00001 0.00000 -0.00004 -0.00004 1.78021 A33 1.96516 -0.00001 0.00000 -0.00001 -0.00001 1.96515 D1 -1.05579 0.00000 0.00000 -0.00001 -0.00001 -1.05580 D2 1.06606 0.00000 0.00000 0.00001 0.00001 1.06607 D3 -2.99065 0.00000 0.00000 -0.00003 -0.00003 -2.99068 D4 3.13081 0.00000 0.00000 -0.00001 -0.00001 3.13080 D5 -1.03052 0.00000 0.00000 0.00001 0.00001 -1.03051 D6 1.19595 0.00000 0.00000 -0.00003 -0.00003 1.19592 D7 1.03521 0.00000 0.00000 0.00002 0.00002 1.03523 D8 -3.12612 0.00000 0.00000 0.00004 0.00004 -3.12608 D9 -0.89965 0.00000 0.00000 0.00000 0.00000 -0.89965 D10 1.01627 0.00000 0.00000 0.00006 0.00006 1.01633 D11 -1.00146 0.00000 0.00000 0.00007 0.00007 -1.00139 D12 -3.10561 0.00000 0.00000 0.00011 0.00011 -3.10550 D13 3.13087 0.00000 0.00000 0.00005 0.00005 3.13093 D14 1.11314 0.00000 0.00000 0.00007 0.00007 1.11321 D15 -0.99101 0.00000 0.00000 0.00010 0.00010 -0.99090 D16 -1.20440 0.00000 0.00000 0.00009 0.00009 -1.20430 D17 3.06106 0.00000 0.00000 0.00011 0.00011 3.06117 D18 0.95691 0.00000 0.00000 0.00015 0.00015 0.95705 D19 -1.06689 -0.00001 0.00000 -0.00013 -0.00013 -1.06702 D20 -3.08949 -0.00001 0.00000 -0.00012 -0.00012 -3.08962 D21 1.15200 -0.00001 0.00000 -0.00017 -0.00017 1.15183 D22 3.04401 0.00001 0.00000 0.00030 0.00030 3.04430 D23 0.85467 0.00000 0.00000 0.00026 0.00026 0.85493 D24 -1.23181 0.00000 0.00000 0.00028 0.00028 -1.23153 D25 -1.06796 0.00000 0.00000 0.00029 0.00029 -1.06767 D26 3.02588 0.00000 0.00000 0.00026 0.00026 3.02614 D27 0.93940 0.00000 0.00000 0.00028 0.00028 0.93968 D28 0.93014 0.00000 0.00000 0.00030 0.00030 0.93044 D29 -1.25920 0.00000 0.00000 0.00027 0.00027 -1.25893 D30 2.93751 0.00000 0.00000 0.00029 0.00029 2.93780 D31 0.95663 0.00000 0.00000 -0.00030 -0.00030 0.95633 D32 -1.13727 0.00000 0.00000 -0.00026 -0.00026 -1.13753 D33 3.04365 0.00000 0.00000 -0.00023 -0.00023 3.04343 D34 -1.21288 0.00000 0.00000 -0.00033 -0.00033 -1.21321 D35 2.97640 0.00000 0.00000 -0.00028 -0.00028 2.97612 D36 0.87414 0.00000 0.00000 -0.00025 -0.00025 0.87389 D37 3.10170 0.00000 0.00000 -0.00029 -0.00029 3.10142 D38 1.00780 0.00000 0.00000 -0.00024 -0.00024 1.00756 D39 -1.09446 0.00000 0.00000 -0.00021 -0.00021 -1.09467 D40 -1.05711 0.00000 0.00000 0.00031 0.00031 -1.05679 D41 0.98912 0.00000 0.00000 0.00033 0.00033 0.98945 D42 3.02875 0.00000 0.00000 0.00034 0.00034 3.02909 D43 -1.80366 0.00000 0.00000 0.00031 0.00031 -1.80335 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-8.161988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.519 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5259 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4238 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5222 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5123 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4655 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4229 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9662 -DE/DX = 0.0 ! ! R19 R(19,20) 1.299 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5747 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6268 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2175 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5995 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6843 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0837 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.0405 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.8381 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0302 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7591 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.9322 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.6496 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.6454 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0763 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.6506 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.4177 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.5337 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.0258 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.6098 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.849 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.1337 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8186 -DE/DX = 0.0 ! ! A23 A(11,10,19) 104.9938 -DE/DX = 0.0 ! ! A24 A(12,10,19) 104.877 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.5869 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.9212 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.732 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6585 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.4364 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.4409 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.1705 -DE/DX = 0.0 ! ! A32 A(16,17,18) 102.0008 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5952 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.4925 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.0806 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.3517 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.3824 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.0445 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.5232 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 59.3133 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.1136 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.546 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.228 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -57.3795 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -177.9384 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 179.3859 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 63.7784 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -56.7804 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -69.0068 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 175.3857 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 54.8269 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.1281 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -177.0148 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 66.0047 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 174.4087 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 48.9688 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -70.5778 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -61.1897 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 173.3704 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 53.8238 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 53.2932 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -72.1466 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 168.3068 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.811 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -65.1607 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 174.3885 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -69.493 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 170.5352 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 50.0845 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) 177.7145 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 57.7427 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -62.7081 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -60.5678 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 56.6723 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 173.5346 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 23:51:18 2017.