Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105290/Gau-12633.inp" -scrdir="/scratch/8105290/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 12656. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p22.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.05912 2.48407 -0.16641 6 1.64843 1.61681 -0.47531 1 1.6678 1.58609 -1.57041 1 2.67321 1.73543 -0.10928 6 1.0345 0.3495 0.09836 1 1.05634 0.34088 1.18991 6 -0.38407 0.03599 -0.43117 1 -0.30756 -0.15022 -1.51241 6 -1.0598 -1.15151 0.25806 1 -1.20311 -0.9082 1.31788 1 -0.36886 -2.00164 0.22825 6 -2.39306 -1.54501 -0.38908 1 -2.25416 -1.8438 -1.4358 1 -3.11011 -0.71636 -0.37508 1 -2.84535 -2.39085 0.14076 8 1.89509 -0.76957 -0.33062 8 2.20717 -1.59473 0.65585 8 -1.19108 1.22315 -0.42588 8 -1.30715 1.68488 0.95899 1 -2.27566 1.68003 1.06073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5206 estimate D2E/DX2 ! ! R5 R(5,6) 1.0918 estimate D2E/DX2 ! ! R6 R(5,7) 1.5463 estimate D2E/DX2 ! ! R7 R(5,16) 1.4755 estimate D2E/DX2 ! ! R8 R(7,8) 1.0998 estimate D2E/DX2 ! ! R9 R(7,9) 1.5303 estimate D2E/DX2 ! ! R10 R(7,18) 1.4355 estimate D2E/DX2 ! ! R11 R(9,10) 1.0968 estimate D2E/DX2 ! ! R12 R(9,11) 1.0959 estimate D2E/DX2 ! ! R13 R(9,12) 1.5334 estimate D2E/DX2 ! ! R14 R(12,13) 1.0974 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0958 estimate D2E/DX2 ! ! R17 R(16,17) 1.3234 estimate D2E/DX2 ! ! R18 R(18,19) 1.4644 estimate D2E/DX2 ! ! R19 R(19,20) 0.9738 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3134 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.92 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.6924 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7047 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.1518 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.008 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.0673 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.2167 estimate D2E/DX2 ! ! A9 A(2,5,16) 106.6753 estimate D2E/DX2 ! ! A10 A(6,5,7) 111.0462 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8442 estimate D2E/DX2 ! ! A12 A(7,5,16) 106.3647 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.8887 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.0912 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.292 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.006 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.5299 estimate D2E/DX2 ! ! A18 A(9,7,18) 113.07 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.7087 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.1386 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.1413 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.305 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5559 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.734 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.246 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.6838 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.6659 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5104 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.6542 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9044 estimate D2E/DX2 ! ! A31 A(5,16,17) 113.1871 estimate D2E/DX2 ! ! A32 A(7,18,19) 107.9868 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.1401 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.2979 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.0918 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.7001 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.9456 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.6647 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.5434 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.4929 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.1175 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.9094 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.7487 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -173.6953 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -45.1614 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -168.3388 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -45.7828 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 82.7511 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -53.6379 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 68.9181 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -162.5481 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 132.3059 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 12.7884 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -105.4021 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 63.416 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -51.5988 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -173.3621 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -175.1925 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 69.7927 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -51.9706 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -63.6949 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -178.7098 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 59.5269 estimate D2E/DX2 ! ! D31 D(5,7,18,19) -61.7569 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -175.4497 estimate D2E/DX2 ! ! D33 D(9,7,18,19) 67.3311 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.9145 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.2177 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.4543 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -176.8897 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 62.978 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.2586 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -59.9489 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.9188 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.6822 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -122.35 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.059119 2.484069 -0.166413 2 6 0 1.648431 1.616811 -0.475312 3 1 0 1.667799 1.586088 -1.570407 4 1 0 2.673214 1.735433 -0.109282 5 6 0 1.034499 0.349502 0.098362 6 1 0 1.056337 0.340884 1.189908 7 6 0 -0.384071 0.035988 -0.431169 8 1 0 -0.307556 -0.150218 -1.512414 9 6 0 -1.059797 -1.151513 0.258056 10 1 0 -1.203109 -0.908202 1.317879 11 1 0 -0.368857 -2.001637 0.228247 12 6 0 -2.393061 -1.545005 -0.389075 13 1 0 -2.254160 -1.843798 -1.435798 14 1 0 -3.110107 -0.716355 -0.375083 15 1 0 -2.845351 -2.390854 0.140755 16 8 0 1.895093 -0.769571 -0.330616 17 8 0 2.207172 -1.594729 0.655847 18 8 0 -1.191075 1.223150 -0.425882 19 8 0 -1.307149 1.684883 0.958989 20 1 0 -2.275657 1.680025 1.060733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093089 0.000000 3 H 1.774277 1.095697 0.000000 4 H 1.780175 1.094637 1.779902 0.000000 5 C 2.151067 1.520555 2.171406 2.156225 0.000000 6 H 2.536308 2.179799 3.089297 2.499390 1.091798 7 C 2.854119 2.575270 2.812622 3.512651 1.546297 8 H 3.258679 2.832641 2.630618 3.795978 2.155326 9 C 4.229354 3.941566 4.275221 4.733367 2.581593 10 H 4.339159 4.209811 4.775541 4.904230 2.841818 11 H 4.724027 4.202096 4.500544 4.830509 2.741192 12 C 5.310420 5.132073 5.262117 6.042077 3.946507 13 H 5.596391 5.303637 5.211909 6.232941 4.240223 14 H 5.260105 5.300697 5.436766 6.287187 4.305573 15 H 6.253328 6.052685 6.254012 6.895167 4.750219 16 O 3.363330 2.403455 2.671680 2.632396 1.475455 17 O 4.316333 3.450464 3.919787 3.448564 2.337945 18 O 2.592415 2.867090 3.100778 3.910933 2.447708 19 O 2.739426 3.285925 3.906139 4.121535 2.829706 20 H 3.643227 4.214487 4.741579 5.085600 3.695075 6 7 8 9 10 6 H 0.000000 7 C 2.189892 0.000000 8 H 3.066583 1.099826 0.000000 9 C 2.752021 1.530293 2.168645 0.000000 10 H 2.584896 2.149764 3.063840 1.096797 0.000000 11 H 2.905749 2.141723 2.541931 1.095900 1.754672 12 C 4.236521 2.556825 2.748937 1.533365 2.176051 13 H 4.756738 2.835508 2.581347 2.185155 3.092375 14 H 4.574517 2.828505 3.077064 2.189520 2.557258 15 H 4.877118 3.503507 3.767469 2.176678 2.506160 16 O 2.061217 2.419427 2.575249 3.037069 3.512209 17 O 2.314355 3.248905 3.621025 3.320808 3.541133 18 O 2.905173 1.435492 1.961453 2.474678 2.753817 19 O 2.728685 2.345947 3.236451 2.932172 2.619869 20 H 3.593351 2.916629 3.720792 3.184370 2.813432 11 12 13 14 15 11 H 0.000000 12 C 2.164948 0.000000 13 H 2.519589 1.097360 0.000000 14 H 3.087136 1.095907 1.768867 0.000000 15 H 2.508419 1.095786 1.770394 1.772042 0.000000 16 O 2.637382 4.358094 4.426250 5.005680 5.032152 17 O 2.642790 4.717677 4.933609 5.487059 5.140732 18 O 3.391634 3.018080 3.399448 2.728909 4.014814 19 O 3.873604 3.664513 4.368458 3.285780 4.432517 20 H 4.228895 3.537873 4.318618 2.915564 4.212240 16 17 18 19 20 16 O 0.000000 17 O 1.323400 0.000000 18 O 3.674840 4.545180 0.000000 19 O 4.235774 4.816451 1.464424 0.000000 20 H 5.033044 5.566301 1.896069 0.973850 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.059120 2.484069 -0.166413 2 6 0 1.648431 1.616811 -0.475312 3 1 0 1.667799 1.586088 -1.570407 4 1 0 2.673214 1.735432 -0.109282 5 6 0 1.034499 0.349502 0.098362 6 1 0 1.056337 0.340884 1.189908 7 6 0 -0.384071 0.035988 -0.431169 8 1 0 -0.307556 -0.150218 -1.512414 9 6 0 -1.059797 -1.151513 0.258056 10 1 0 -1.203109 -0.908202 1.317879 11 1 0 -0.368858 -2.001637 0.228247 12 6 0 -2.393062 -1.545004 -0.389075 13 1 0 -2.254161 -1.843797 -1.435798 14 1 0 -3.110107 -0.716354 -0.375083 15 1 0 -2.845352 -2.390853 0.140755 16 8 0 1.895093 -0.769572 -0.330616 17 8 0 2.207171 -1.594730 0.655847 18 8 0 -1.191075 1.223150 -0.425882 19 8 0 -1.307149 1.684883 0.958989 20 1 0 -2.275657 1.680026 1.060733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8844862 1.2463762 0.8668624 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 501.2598749378 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 = 501.2477047049 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) = -497.860002100 A.U. after 19 cycles NFock= 19 Conv=0.56D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37299 -19.32902 -19.32548 -19.32445 -10.36142 Alpha occ. eigenvalues -- -10.36100 -10.29488 -10.29044 -10.28507 -1.29235 Alpha occ. eigenvalues -- -1.23273 -1.03751 -0.98914 -0.88724 -0.85241 Alpha occ. eigenvalues -- -0.79038 -0.71470 -0.69859 -0.63448 -0.62228 Alpha occ. eigenvalues -- -0.59425 -0.57305 -0.57099 -0.55594 -0.53156 Alpha occ. eigenvalues -- -0.51251 -0.49860 -0.49315 -0.48116 -0.45622 Alpha occ. eigenvalues -- -0.44853 -0.43435 -0.43205 -0.41598 -0.37508 Alpha occ. eigenvalues -- -0.37075 -0.35621 Alpha virt. eigenvalues -- 0.02572 0.03576 0.03628 0.04274 0.05173 Alpha virt. eigenvalues -- 0.05509 0.05928 0.06486 0.06858 0.07838 Alpha virt. eigenvalues -- 0.07919 0.08061 0.10441 0.10749 0.10903 Alpha virt. eigenvalues -- 0.11414 0.11851 0.12606 0.12962 0.13057 Alpha virt. eigenvalues -- 0.13343 0.13647 0.14522 0.14549 0.14811 Alpha virt. eigenvalues -- 0.15530 0.16304 0.16671 0.16814 0.17903 Alpha virt. eigenvalues -- 0.18514 0.18741 0.18819 0.19950 0.20361 Alpha virt. eigenvalues -- 0.20679 0.21735 0.22559 0.22591 0.22949 Alpha virt. eigenvalues -- 0.23588 0.23895 0.24576 0.24674 0.25001 Alpha virt. eigenvalues -- 0.25199 0.25988 0.26307 0.26912 0.27717 Alpha virt. eigenvalues -- 0.27973 0.29138 0.29585 0.29927 0.30528 Alpha virt. eigenvalues -- 0.30932 0.31418 0.31704 0.32256 0.33007 Alpha virt. eigenvalues -- 0.33919 0.34046 0.34532 0.34947 0.35513 Alpha virt. eigenvalues -- 0.35589 0.36520 0.36888 0.37593 0.37943 Alpha virt. eigenvalues -- 0.38486 0.38865 0.39027 0.39257 0.39749 Alpha virt. eigenvalues -- 0.40448 0.40573 0.40644 0.41358 0.41918 Alpha virt. eigenvalues -- 0.42543 0.43247 0.44076 0.44272 0.44861 Alpha virt. eigenvalues -- 0.45177 0.45408 0.46254 0.46578 0.46807 Alpha virt. eigenvalues -- 0.47440 0.47850 0.48607 0.49579 0.50213 Alpha virt. eigenvalues -- 0.50521 0.51019 0.51603 0.51710 0.52640 Alpha virt. eigenvalues -- 0.53195 0.53551 0.53885 0.54366 0.54815 Alpha virt. eigenvalues -- 0.55910 0.56351 0.56654 0.57131 0.57495 Alpha virt. eigenvalues -- 0.58354 0.58784 0.59740 0.60369 0.60563 Alpha virt. eigenvalues -- 0.61493 0.62355 0.63244 0.64305 0.64890 Alpha virt. eigenvalues -- 0.65906 0.66781 0.66997 0.68370 0.69657 Alpha virt. eigenvalues -- 0.70856 0.71148 0.72336 0.72519 0.73039 Alpha virt. eigenvalues -- 0.73990 0.74560 0.75231 0.75625 0.75868 Alpha virt. eigenvalues -- 0.76722 0.77776 0.77853 0.78228 0.78859 Alpha virt. eigenvalues -- 0.79418 0.81029 0.81293 0.81494 0.82359 Alpha virt. eigenvalues -- 0.82670 0.83893 0.84517 0.84924 0.85383 Alpha virt. eigenvalues -- 0.85803 0.86535 0.87251 0.87544 0.88552 Alpha virt. eigenvalues -- 0.88870 0.89534 0.90581 0.91296 0.92069 Alpha virt. eigenvalues -- 0.92156 0.92894 0.93452 0.94131 0.94217 Alpha virt. eigenvalues -- 0.95018 0.96136 0.96810 0.97115 0.97337 Alpha virt. eigenvalues -- 0.98079 0.98540 0.98765 1.00298 1.00796 Alpha virt. eigenvalues -- 1.01607 1.02275 1.03314 1.03683 1.04211 Alpha virt. eigenvalues -- 1.04477 1.05841 1.06306 1.07323 1.07984 Alpha virt. eigenvalues -- 1.08397 1.08889 1.09423 1.09739 1.10702 Alpha virt. eigenvalues -- 1.11938 1.12421 1.12967 1.13706 1.14461 Alpha virt. eigenvalues -- 1.14990 1.15561 1.16199 1.16777 1.17248 Alpha virt. eigenvalues -- 1.18628 1.19270 1.20131 1.21492 1.21888 Alpha virt. eigenvalues -- 1.22476 1.23223 1.23689 1.24691 1.24796 Alpha virt. eigenvalues -- 1.26453 1.27050 1.27154 1.27362 1.28067 Alpha virt. eigenvalues -- 1.29108 1.31688 1.32205 1.32282 1.33418 Alpha virt. eigenvalues -- 1.33698 1.34487 1.35401 1.36386 1.37003 Alpha virt. eigenvalues -- 1.38064 1.38559 1.39307 1.40905 1.41500 Alpha virt. eigenvalues -- 1.42736 1.43589 1.44749 1.45064 1.45530 Alpha virt. eigenvalues -- 1.46380 1.46946 1.47737 1.48994 1.49910 Alpha virt. eigenvalues -- 1.50323 1.50798 1.51976 1.52273 1.53678 Alpha virt. eigenvalues -- 1.54059 1.55164 1.55325 1.56428 1.57703 Alpha virt. eigenvalues -- 1.58638 1.59041 1.59916 1.60187 1.60863 Alpha virt. eigenvalues -- 1.61162 1.61710 1.62318 1.62876 1.64017 Alpha virt. eigenvalues -- 1.65508 1.65597 1.66488 1.67123 1.68392 Alpha virt. eigenvalues -- 1.68645 1.69392 1.70145 1.70600 1.71164 Alpha virt. eigenvalues -- 1.72509 1.73137 1.75277 1.75613 1.76009 Alpha virt. eigenvalues -- 1.76899 1.77127 1.78674 1.78937 1.79447 Alpha virt. eigenvalues -- 1.80969 1.82234 1.82690 1.83900 1.84453 Alpha virt. eigenvalues -- 1.85338 1.85571 1.86672 1.88493 1.89262 Alpha virt. eigenvalues -- 1.89994 1.90636 1.91965 1.92964 1.94367 Alpha virt. eigenvalues -- 1.94600 1.95741 1.97057 1.98667 1.99206 Alpha virt. eigenvalues -- 2.00605 2.01275 2.02690 2.04609 2.04962 Alpha virt. eigenvalues -- 2.05614 2.06792 2.07033 2.08701 2.09803 Alpha virt. eigenvalues -- 2.11577 2.12076 2.12166 2.13378 2.13767 Alpha virt. eigenvalues -- 2.14914 2.15558 2.16165 2.16830 2.17614 Alpha virt. eigenvalues -- 2.19047 2.20589 2.21943 2.22471 2.23841 Alpha virt. eigenvalues -- 2.24732 2.25588 2.26021 2.28388 2.29033 Alpha virt. eigenvalues -- 2.30750 2.30977 2.31792 2.32354 2.36672 Alpha virt. eigenvalues -- 2.37080 2.38886 2.39460 2.40085 2.41130 Alpha virt. eigenvalues -- 2.42000 2.43596 2.44954 2.46026 2.47113 Alpha virt. eigenvalues -- 2.48228 2.50370 2.52390 2.53766 2.55844 Alpha virt. eigenvalues -- 2.56524 2.57761 2.59334 2.60808 2.62245 Alpha virt. eigenvalues -- 2.64579 2.67060 2.69317 2.72142 2.73437 Alpha virt. eigenvalues -- 2.75309 2.76640 2.77966 2.79172 2.80228 Alpha virt. eigenvalues -- 2.81511 2.83057 2.84422 2.87301 2.88177 Alpha virt. eigenvalues -- 2.89246 2.93524 2.95076 2.99324 2.99902 Alpha virt. eigenvalues -- 3.02502 3.04079 3.05146 3.06988 3.08255 Alpha virt. eigenvalues -- 3.10660 3.13004 3.16383 3.17710 3.19721 Alpha virt. eigenvalues -- 3.20728 3.22681 3.25177 3.26307 3.27972 Alpha virt. eigenvalues -- 3.29371 3.29670 3.30987 3.31698 3.33734 Alpha virt. eigenvalues -- 3.35453 3.36949 3.37910 3.39271 3.41123 Alpha virt. eigenvalues -- 3.43462 3.44359 3.45422 3.47336 3.47633 Alpha virt. eigenvalues -- 3.49358 3.50445 3.52049 3.53185 3.53902 Alpha virt. eigenvalues -- 3.55479 3.56465 3.58465 3.60232 3.60589 Alpha virt. eigenvalues -- 3.61972 3.62420 3.63920 3.64902 3.67795 Alpha virt. eigenvalues -- 3.68511 3.70230 3.70726 3.71291 3.72987 Alpha virt. eigenvalues -- 3.73671 3.74723 3.75076 3.75499 3.76218 Alpha virt. eigenvalues -- 3.79213 3.81628 3.82556 3.83813 3.85352 Alpha virt. eigenvalues -- 3.87480 3.88243 3.89508 3.92159 3.93382 Alpha virt. eigenvalues -- 3.94865 3.95939 3.97521 3.98251 3.99708 Alpha virt. eigenvalues -- 4.01459 4.02203 4.02610 4.03589 4.05876 Alpha virt. eigenvalues -- 4.05915 4.08559 4.09457 4.09793 4.11514 Alpha virt. eigenvalues -- 4.12627 4.13920 4.15434 4.17346 4.18148 Alpha virt. eigenvalues -- 4.18632 4.22299 4.22524 4.23087 4.25803 Alpha virt. eigenvalues -- 4.28927 4.29636 4.29875 4.31989 4.34082 Alpha virt. eigenvalues -- 4.34720 4.37036 4.37859 4.38142 4.39709 Alpha virt. eigenvalues -- 4.40632 4.43645 4.45241 4.46131 4.47313 Alpha virt. eigenvalues -- 4.49460 4.50679 4.52244 4.55862 4.56876 Alpha virt. eigenvalues -- 4.57215 4.58308 4.59302 4.61615 4.61681 Alpha virt. eigenvalues -- 4.63400 4.63759 4.64387 4.66606 4.67280 Alpha virt. eigenvalues -- 4.68092 4.71023 4.71777 4.75260 4.77543 Alpha virt. eigenvalues -- 4.78578 4.80728 4.82056 4.85656 4.87806 Alpha virt. eigenvalues -- 4.88209 4.89429 4.91034 4.94563 4.96466 Alpha virt. eigenvalues -- 4.97296 4.98474 5.00557 5.01651 5.02563 Alpha virt. eigenvalues -- 5.04181 5.05449 5.07167 5.08207 5.09413 Alpha virt. eigenvalues -- 5.12103 5.14577 5.15216 5.16517 5.18490 Alpha virt. eigenvalues -- 5.19444 5.20544 5.21533 5.22722 5.25614 Alpha virt. eigenvalues -- 5.26035 5.28956 5.30204 5.33264 5.38196 Alpha virt. eigenvalues -- 5.39624 5.40659 5.41801 5.44062 5.45386 Alpha virt. eigenvalues -- 5.49521 5.50977 5.52409 5.54166 5.55708 Alpha virt. eigenvalues -- 5.58877 5.60588 5.64203 5.66440 5.71077 Alpha virt. eigenvalues -- 5.73031 5.74335 5.78417 5.81874 5.86004 Alpha virt. eigenvalues -- 5.89989 5.90540 5.91105 5.94979 5.95391 Alpha virt. eigenvalues -- 5.97054 5.99175 6.02554 6.05079 6.09125 Alpha virt. eigenvalues -- 6.18822 6.19302 6.20080 6.22960 6.25854 Alpha virt. eigenvalues -- 6.30431 6.31578 6.37252 6.37845 6.43104 Alpha virt. eigenvalues -- 6.44855 6.46125 6.49857 6.52304 6.54828 Alpha virt. eigenvalues -- 6.56029 6.56965 6.58690 6.61347 6.63440 Alpha virt. eigenvalues -- 6.67391 6.69331 6.71382 6.72957 6.77136 Alpha virt. eigenvalues -- 6.79351 6.80715 6.82251 6.83524 6.88473 Alpha virt. eigenvalues -- 6.89277 6.94148 6.95806 6.96658 6.99294 Alpha virt. eigenvalues -- 7.03322 7.07661 7.10449 7.12322 7.14317 Alpha virt. eigenvalues -- 7.17006 7.17688 7.21710 7.23299 7.32402 Alpha virt. eigenvalues -- 7.38627 7.47290 7.51997 7.52897 7.69559 Alpha virt. eigenvalues -- 7.83595 7.84097 7.86605 8.11846 8.27551 Alpha virt. eigenvalues -- 8.32582 13.27130 15.01227 15.14153 15.58075 Alpha virt. eigenvalues -- 17.13904 17.34811 17.59042 17.84570 18.95686 Beta occ. eigenvalues -- -19.36411 -19.32892 -19.32446 -19.30850 -10.36137 Beta occ. eigenvalues -- -10.36109 -10.29489 -10.29030 -10.28505 -1.26369 Beta occ. eigenvalues -- -1.23252 -1.03649 -0.96109 -0.88468 -0.83941 Beta occ. eigenvalues -- -0.78907 -0.71132 -0.69778 -0.62845 -0.61136 Beta occ. eigenvalues -- -0.57738 -0.57138 -0.55738 -0.54235 -0.51440 Beta occ. eigenvalues -- -0.50741 -0.49390 -0.48102 -0.46969 -0.45513 Beta occ. eigenvalues -- -0.44757 -0.43233 -0.43077 -0.40619 -0.36510 Beta occ. eigenvalues -- -0.35056 Beta virt. eigenvalues -- -0.03495 0.02575 0.03591 0.03624 0.04298 Beta virt. eigenvalues -- 0.05175 0.05545 0.05951 0.06487 0.06927 Beta virt. eigenvalues -- 0.07853 0.07953 0.08062 0.10467 0.10817 Beta virt. eigenvalues -- 0.10911 0.11424 0.11939 0.12688 0.13001 Beta virt. eigenvalues -- 0.13120 0.13376 0.13789 0.14576 0.14843 Beta virt. eigenvalues -- 0.14943 0.15590 0.16313 0.16771 0.16828 Beta virt. eigenvalues -- 0.17943 0.18571 0.18787 0.18880 0.20033 Beta virt. eigenvalues -- 0.20400 0.21269 0.21888 0.22560 0.22582 Beta virt. eigenvalues -- 0.23223 0.23707 0.23931 0.24616 0.24706 Beta virt. eigenvalues -- 0.25130 0.25239 0.25998 0.26330 0.27102 Beta virt. eigenvalues -- 0.27850 0.28121 0.29165 0.29768 0.30006 Beta virt. eigenvalues -- 0.30593 0.31079 0.31456 0.31749 0.32318 Beta virt. eigenvalues -- 0.33024 0.33950 0.34072 0.34609 0.34985 Beta virt. eigenvalues -- 0.35565 0.35637 0.36560 0.36903 0.37625 Beta virt. eigenvalues -- 0.37989 0.38510 0.38893 0.39044 0.39277 Beta virt. eigenvalues -- 0.39771 0.40474 0.40592 0.40658 0.41380 Beta virt. eigenvalues -- 0.41919 0.42617 0.43290 0.44136 0.44305 Beta virt. eigenvalues -- 0.44865 0.45189 0.45418 0.46285 0.46601 Beta virt. eigenvalues -- 0.46815 0.47484 0.47890 0.48627 0.49658 Beta virt. eigenvalues -- 0.50237 0.50541 0.51028 0.51620 0.51748 Beta virt. eigenvalues -- 0.52675 0.53213 0.53575 0.53915 0.54376 Beta virt. eigenvalues -- 0.54822 0.56006 0.56390 0.56693 0.57186 Beta virt. eigenvalues -- 0.57514 0.58393 0.58846 0.59799 0.60415 Beta virt. eigenvalues -- 0.60591 0.61618 0.62422 0.63314 0.64408 Beta virt. eigenvalues -- 0.64957 0.66050 0.66820 0.67073 0.68412 Beta virt. eigenvalues -- 0.69701 0.70879 0.71163 0.72345 0.72576 Beta virt. eigenvalues -- 0.73160 0.74019 0.74600 0.75304 0.75683 Beta virt. eigenvalues -- 0.75885 0.76793 0.77835 0.77949 0.78284 Beta virt. eigenvalues -- 0.78906 0.79538 0.81103 0.81386 0.81679 Beta virt. eigenvalues -- 0.82438 0.82751 0.83947 0.84718 0.84930 Beta virt. eigenvalues -- 0.85558 0.85942 0.86665 0.87388 0.87660 Beta virt. eigenvalues -- 0.88560 0.88925 0.89614 0.90695 0.91416 Beta virt. eigenvalues -- 0.92134 0.92204 0.92991 0.93540 0.94156 Beta virt. eigenvalues -- 0.94330 0.95068 0.96173 0.96893 0.97163 Beta virt. eigenvalues -- 0.97410 0.98098 0.98693 0.98906 1.00343 Beta virt. eigenvalues -- 1.00842 1.01706 1.02357 1.03350 1.03810 Beta virt. eigenvalues -- 1.04254 1.04495 1.06015 1.06491 1.07397 Beta virt. eigenvalues -- 1.08052 1.08440 1.08981 1.09454 1.09923 Beta virt. eigenvalues -- 1.10709 1.12058 1.12488 1.13130 1.13730 Beta virt. eigenvalues -- 1.14507 1.15059 1.15581 1.16256 1.16802 Beta virt. eigenvalues -- 1.17271 1.18692 1.19292 1.20229 1.21510 Beta virt. eigenvalues -- 1.21945 1.22493 1.23270 1.23852 1.24742 Beta virt. eigenvalues -- 1.24863 1.26530 1.27106 1.27206 1.27571 Beta virt. eigenvalues -- 1.28074 1.29138 1.31744 1.32243 1.32316 Beta virt. eigenvalues -- 1.33481 1.33772 1.34539 1.35441 1.36421 Beta virt. eigenvalues -- 1.37067 1.38130 1.38652 1.39363 1.41030 Beta virt. eigenvalues -- 1.41594 1.42793 1.43641 1.44790 1.45087 Beta virt. eigenvalues -- 1.45753 1.46423 1.47039 1.47799 1.49113 Beta virt. eigenvalues -- 1.49942 1.50471 1.50949 1.51991 1.52548 Beta virt. eigenvalues -- 1.53921 1.54094 1.55218 1.55395 1.56452 Beta virt. eigenvalues -- 1.57768 1.58673 1.59100 1.59984 1.60231 Beta virt. eigenvalues -- 1.60917 1.61180 1.61726 1.62426 1.63034 Beta virt. eigenvalues -- 1.64116 1.65554 1.65638 1.66526 1.67164 Beta virt. eigenvalues -- 1.68463 1.68687 1.69448 1.70202 1.70686 Beta virt. eigenvalues -- 1.71243 1.72564 1.73185 1.75357 1.75660 Beta virt. eigenvalues -- 1.76039 1.76943 1.77175 1.78777 1.78981 Beta virt. eigenvalues -- 1.79481 1.81025 1.82309 1.82779 1.83954 Beta virt. eigenvalues -- 1.84529 1.85401 1.85723 1.86805 1.88576 Beta virt. eigenvalues -- 1.89368 1.90116 1.90662 1.92054 1.93034 Beta virt. eigenvalues -- 1.94536 1.94796 1.95793 1.97208 1.98720 Beta virt. eigenvalues -- 1.99349 2.00692 2.01479 2.02888 2.04838 Beta virt. eigenvalues -- 2.05059 2.05871 2.07000 2.07446 2.08951 Beta virt. eigenvalues -- 2.10205 2.11711 2.12157 2.12398 2.13665 Beta virt. eigenvalues -- 2.14364 2.15267 2.16069 2.16599 2.16996 Beta virt. eigenvalues -- 2.18158 2.19183 2.20882 2.22292 2.22845 Beta virt. eigenvalues -- 2.24236 2.25037 2.25849 2.26322 2.28705 Beta virt. eigenvalues -- 2.29317 2.30962 2.31542 2.31971 2.32834 Beta virt. eigenvalues -- 2.37003 2.37381 2.39298 2.39782 2.40342 Beta virt. eigenvalues -- 2.41373 2.42322 2.43817 2.45143 2.46250 Beta virt. eigenvalues -- 2.47455 2.48668 2.50544 2.52554 2.53888 Beta virt. eigenvalues -- 2.56006 2.56789 2.58103 2.59658 2.61173 Beta virt. eigenvalues -- 2.62567 2.64718 2.67283 2.69542 2.72476 Beta virt. eigenvalues -- 2.73556 2.75498 2.76768 2.78138 2.79586 Beta virt. eigenvalues -- 2.80455 2.81773 2.83213 2.84624 2.87384 Beta virt. eigenvalues -- 2.88292 2.89672 2.93656 2.95236 2.99716 Beta virt. eigenvalues -- 3.00182 3.02788 3.04173 3.05355 3.07171 Beta virt. eigenvalues -- 3.08608 3.10956 3.13176 3.16484 3.17823 Beta virt. eigenvalues -- 3.19964 3.20870 3.22802 3.25551 3.26451 Beta virt. eigenvalues -- 3.28017 3.29942 3.30445 3.31259 3.31869 Beta virt. eigenvalues -- 3.34038 3.35534 3.37189 3.38070 3.39460 Beta virt. eigenvalues -- 3.41182 3.43538 3.44443 3.45457 3.47414 Beta virt. eigenvalues -- 3.47661 3.49395 3.50506 3.52176 3.53247 Beta virt. eigenvalues -- 3.53975 3.55528 3.56510 3.58527 3.60331 Beta virt. eigenvalues -- 3.60656 3.62046 3.62537 3.63979 3.64926 Beta virt. eigenvalues -- 3.67847 3.68594 3.70299 3.70783 3.71327 Beta virt. eigenvalues -- 3.73053 3.73710 3.74804 3.75128 3.75537 Beta virt. eigenvalues -- 3.76264 3.79249 3.81673 3.82601 3.83868 Beta virt. eigenvalues -- 3.85395 3.87517 3.88317 3.89525 3.92204 Beta virt. eigenvalues -- 3.93416 3.94932 3.95971 3.97574 3.98349 Beta virt. eigenvalues -- 3.99801 4.01523 4.02305 4.02629 4.03680 Beta virt. eigenvalues -- 4.05955 4.06011 4.08609 4.09513 4.09952 Beta virt. eigenvalues -- 4.11592 4.12749 4.13992 4.15511 4.17431 Beta virt. eigenvalues -- 4.18290 4.18692 4.22454 4.22725 4.23219 Beta virt. eigenvalues -- 4.25883 4.29204 4.29660 4.29984 4.32068 Beta virt. eigenvalues -- 4.34357 4.35866 4.37169 4.37977 4.38299 Beta virt. eigenvalues -- 4.39798 4.40923 4.43728 4.45353 4.46163 Beta virt. eigenvalues -- 4.47894 4.50034 4.51103 4.52543 4.55898 Beta virt. eigenvalues -- 4.57035 4.57411 4.58864 4.59894 4.61647 Beta virt. eigenvalues -- 4.61833 4.63791 4.63995 4.64485 4.66805 Beta virt. eigenvalues -- 4.67684 4.68473 4.71077 4.72050 4.75440 Beta virt. eigenvalues -- 4.77797 4.78813 4.80856 4.82209 4.85802 Beta virt. eigenvalues -- 4.87865 4.88301 4.89629 4.91570 4.94623 Beta virt. eigenvalues -- 4.96534 4.97572 4.98527 5.00646 5.01735 Beta virt. eigenvalues -- 5.02634 5.04224 5.05472 5.07234 5.08258 Beta virt. eigenvalues -- 5.09480 5.12166 5.14609 5.15275 5.16624 Beta virt. eigenvalues -- 5.18556 5.19483 5.20585 5.21594 5.22748 Beta virt. eigenvalues -- 5.25652 5.26111 5.29015 5.30340 5.33324 Beta virt. eigenvalues -- 5.38225 5.39663 5.40718 5.41809 5.44153 Beta virt. eigenvalues -- 5.45439 5.49582 5.51065 5.52474 5.54224 Beta virt. eigenvalues -- 5.55756 5.58957 5.60619 5.64317 5.66593 Beta virt. eigenvalues -- 5.71244 5.73429 5.74392 5.78755 5.82194 Beta virt. eigenvalues -- 5.86047 5.90251 5.90836 5.91379 5.95436 Beta virt. eigenvalues -- 5.95946 5.97435 5.99841 6.03579 6.05329 Beta virt. eigenvalues -- 6.09381 6.19126 6.20493 6.21150 6.24614 Beta virt. eigenvalues -- 6.29881 6.31164 6.34121 6.37409 6.38227 Beta virt. eigenvalues -- 6.44526 6.46239 6.46414 6.49982 6.52478 Beta virt. eigenvalues -- 6.55413 6.56604 6.58508 6.59057 6.63122 Beta virt. eigenvalues -- 6.65360 6.68284 6.70338 6.72712 6.73171 Beta virt. eigenvalues -- 6.77231 6.81004 6.82807 6.85099 6.86581 Beta virt. eigenvalues -- 6.89158 6.90616 6.95856 6.96726 6.98162 Beta virt. eigenvalues -- 6.99406 7.04604 7.08662 7.10751 7.13988 Beta virt. eigenvalues -- 7.17123 7.17994 7.19678 7.22769 7.25024 Beta virt. eigenvalues -- 7.32974 7.40070 7.48936 7.52712 7.53534 Beta virt. eigenvalues -- 7.69594 7.84412 7.84829 7.87280 8.11858 Beta virt. eigenvalues -- 8.28528 8.32604 13.29974 15.01428 15.15205 Beta virt. eigenvalues -- 15.58209 17.13911 17.34824 17.59064 17.84592 Beta virt. eigenvalues -- 18.95704 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.330759 0.336443 -0.010576 -0.004028 0.001013 0.003226 2 C 0.336443 6.368983 0.413026 0.456231 -0.294648 -0.154889 3 H -0.010576 0.413026 0.427956 -0.012841 -0.036866 -0.008711 4 H -0.004028 0.456231 -0.012841 0.388421 -0.034641 -0.028500 5 C 0.001013 -0.294648 -0.036866 -0.034641 6.013134 0.340127 6 H 0.003226 -0.154889 -0.008711 -0.028500 0.340127 0.645564 7 C -0.004774 0.051132 -0.009748 -0.015599 -0.131534 -0.027593 8 H 0.007899 -0.051111 -0.032928 -0.002043 -0.177151 0.006850 9 C -0.001640 0.013904 0.007037 0.001526 0.076394 -0.022015 10 H 0.000660 0.007870 0.000600 0.000241 -0.041693 -0.029690 11 H -0.000731 0.005137 0.002043 -0.000322 0.002545 0.009707 12 C 0.000904 -0.010795 -0.000945 -0.000561 -0.015259 0.004564 13 H -0.000261 -0.000892 0.000054 0.000092 0.010816 0.000507 14 H 0.000299 0.000272 -0.000280 -0.000010 -0.001817 0.000969 15 H 0.000152 0.000033 0.000011 -0.000033 -0.000290 -0.000551 16 O -0.003910 0.023359 0.016415 0.018354 -0.054018 -0.091673 17 O -0.001158 -0.004288 -0.000688 -0.001842 -0.050389 -0.013347 18 O 0.006400 -0.029038 0.001254 -0.000938 0.042084 0.004962 19 O 0.000908 0.018652 0.000977 0.002004 -0.032248 -0.003430 20 H 0.000427 -0.001625 -0.000052 -0.000281 0.009427 -0.001664 7 8 9 10 11 12 1 H -0.004774 0.007899 -0.001640 0.000660 -0.000731 0.000904 2 C 0.051132 -0.051111 0.013904 0.007870 0.005137 -0.010795 3 H -0.009748 -0.032928 0.007037 0.000600 0.002043 -0.000945 4 H -0.015599 -0.002043 0.001526 0.000241 -0.000322 -0.000561 5 C -0.131534 -0.177151 0.076394 -0.041693 0.002545 -0.015259 6 H -0.027593 0.006850 -0.022015 -0.029690 0.009707 0.004564 7 C 5.885395 0.101597 -0.211206 -0.074709 -0.046813 0.075537 8 H 0.101597 0.812859 -0.127489 0.025768 -0.020183 0.002554 9 C -0.211206 -0.127489 6.019340 0.483382 0.395552 -0.100501 10 H -0.074709 0.025768 0.483382 0.562281 -0.059175 -0.044133 11 H -0.046813 -0.020183 0.395552 -0.059175 0.497393 -0.093940 12 C 0.075537 0.002554 -0.100501 -0.044133 -0.093940 6.031052 13 H -0.000449 -0.017632 0.022982 -0.003504 -0.013082 0.411201 14 H -0.019374 -0.003183 0.003221 -0.013185 0.007141 0.364230 15 H -0.004050 0.004338 -0.038882 0.011758 -0.010806 0.418857 16 O 0.023221 0.029069 0.005499 0.005551 -0.030360 0.007312 17 O 0.002982 -0.002790 0.028462 -0.001027 -0.012198 -0.003896 18 O -0.230126 0.042947 0.005619 -0.002725 -0.004647 -0.008218 19 O -0.130838 -0.008732 -0.010491 0.021605 -0.000870 0.013055 20 H -0.003667 0.000573 0.005747 0.000970 0.002356 -0.002980 13 14 15 16 17 18 1 H -0.000261 0.000299 0.000152 -0.003910 -0.001158 0.006400 2 C -0.000892 0.000272 0.000033 0.023359 -0.004288 -0.029038 3 H 0.000054 -0.000280 0.000011 0.016415 -0.000688 0.001254 4 H 0.000092 -0.000010 -0.000033 0.018354 -0.001842 -0.000938 5 C 0.010816 -0.001817 -0.000290 -0.054018 -0.050389 0.042084 6 H 0.000507 0.000969 -0.000551 -0.091673 -0.013347 0.004962 7 C -0.000449 -0.019374 -0.004050 0.023221 0.002982 -0.230126 8 H -0.017632 -0.003183 0.004338 0.029069 -0.002790 0.042947 9 C 0.022982 0.003221 -0.038882 0.005499 0.028462 0.005619 10 H -0.003504 -0.013185 0.011758 0.005551 -0.001027 -0.002725 11 H -0.013082 0.007141 -0.010806 -0.030360 -0.012198 -0.004647 12 C 0.411201 0.364230 0.418857 0.007312 -0.003896 -0.008218 13 H 0.356593 0.009358 -0.003794 -0.000190 0.000070 -0.003556 14 H 0.009358 0.351558 -0.014119 -0.000186 0.000344 0.007382 15 H -0.003794 -0.014119 0.361200 0.000729 -0.000736 -0.000090 16 O -0.000190 -0.000186 0.000729 8.539087 -0.247066 0.006631 17 O 0.000070 0.000344 -0.000736 -0.247066 8.665874 -0.000803 18 O -0.003556 0.007382 -0.000090 0.006631 -0.000803 8.843868 19 O -0.000544 0.006254 0.002665 0.007424 -0.000101 -0.163136 20 H -0.000697 0.004000 -0.000283 -0.001192 0.000050 0.022566 19 20 1 H 0.000908 0.000427 2 C 0.018652 -0.001625 3 H 0.000977 -0.000052 4 H 0.002004 -0.000281 5 C -0.032248 0.009427 6 H -0.003430 -0.001664 7 C -0.130838 -0.003667 8 H -0.008732 0.000573 9 C -0.010491 0.005747 10 H 0.021605 0.000970 11 H -0.000870 0.002356 12 C 0.013055 -0.002980 13 H -0.000544 -0.000697 14 H 0.006254 0.004000 15 H 0.002665 -0.000283 16 O 0.007424 -0.001192 17 O -0.000101 0.000050 18 O -0.163136 0.022566 19 O 8.433462 0.151854 20 H 0.151854 0.663205 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001213 -0.001553 0.002320 -0.003352 0.006184 0.000812 2 C -0.001553 0.046060 -0.005684 0.022304 -0.051462 -0.011510 3 H 0.002320 -0.005684 -0.004556 -0.000280 0.003990 0.000043 4 H -0.003352 0.022304 -0.000280 0.014525 -0.033064 -0.004744 5 C 0.006184 -0.051462 0.003990 -0.033064 0.035175 0.009256 6 H 0.000812 -0.011510 0.000043 -0.004744 0.009256 0.008922 7 C -0.004362 0.012450 0.004836 0.001972 0.007199 0.003826 8 H -0.000418 -0.006105 0.001245 -0.001896 0.011630 0.001656 9 C 0.000091 0.001408 -0.000042 0.000210 0.000522 -0.001252 10 H -0.000130 -0.000108 0.000089 -0.000027 0.005852 0.001382 11 H 0.000160 -0.002326 -0.000333 -0.000329 -0.002534 -0.001670 12 C 0.000010 0.000367 0.000071 0.000078 -0.000478 0.000305 13 H 0.000010 0.000103 -0.000006 -0.000011 -0.000544 -0.000009 14 H 0.000009 0.000452 0.000040 0.000027 -0.002212 -0.000093 15 H -0.000008 -0.000146 -0.000008 0.000015 0.001240 0.000078 16 O -0.000908 0.013253 -0.002242 0.013695 -0.031234 -0.006201 17 O 0.000479 -0.006022 -0.000248 -0.004034 0.016520 -0.000582 18 O 0.000049 -0.004442 -0.000161 -0.001939 0.000765 0.002141 19 O 0.000012 -0.000529 -0.000079 0.000090 -0.000537 -0.000850 20 H 0.000054 0.000232 -0.000023 0.000043 -0.000646 -0.000038 7 8 9 10 11 12 1 H -0.004362 -0.000418 0.000091 -0.000130 0.000160 0.000010 2 C 0.012450 -0.006105 0.001408 -0.000108 -0.002326 0.000367 3 H 0.004836 0.001245 -0.000042 0.000089 -0.000333 0.000071 4 H 0.001972 -0.001896 0.000210 -0.000027 -0.000329 0.000078 5 C 0.007199 0.011630 0.000522 0.005852 -0.002534 -0.000478 6 H 0.003826 0.001656 -0.001252 0.001382 -0.001670 0.000305 7 C 0.034541 -0.021534 -0.013354 -0.005704 -0.000535 0.005379 8 H -0.021534 0.004182 0.003622 -0.001048 0.003444 -0.003039 9 C -0.013354 0.003622 0.017800 0.001076 -0.002538 -0.005925 10 H -0.005704 -0.001048 0.001076 -0.001437 0.003174 -0.001891 11 H -0.000535 0.003444 -0.002538 0.003174 -0.002672 -0.000648 12 C 0.005379 -0.003039 -0.005925 -0.001891 -0.000648 0.009927 13 H 0.000749 -0.000760 0.000438 -0.000115 -0.000546 0.000064 14 H 0.000853 -0.000901 0.000063 -0.000018 -0.001120 0.000935 15 H 0.000146 0.000437 -0.000857 0.000104 0.000791 -0.001195 16 O -0.020043 0.009304 -0.003531 -0.001760 0.010761 -0.001664 17 O 0.003918 -0.003766 0.005207 -0.000026 -0.004587 0.000378 18 O -0.008589 0.005253 0.002027 -0.000142 0.001131 -0.001445 19 O 0.001318 0.000403 -0.000218 0.000485 -0.000135 -0.000048 20 H 0.000679 -0.000041 0.000083 0.000034 -0.000129 0.000038 13 14 15 16 17 18 1 H 0.000010 0.000009 -0.000008 -0.000908 0.000479 0.000049 2 C 0.000103 0.000452 -0.000146 0.013253 -0.006022 -0.004442 3 H -0.000006 0.000040 -0.000008 -0.002242 -0.000248 -0.000161 4 H -0.000011 0.000027 0.000015 0.013695 -0.004034 -0.001939 5 C -0.000544 -0.002212 0.001240 -0.031234 0.016520 0.000765 6 H -0.000009 -0.000093 0.000078 -0.006201 -0.000582 0.002141 7 C 0.000749 0.000853 0.000146 -0.020043 0.003918 -0.008589 8 H -0.000760 -0.000901 0.000437 0.009304 -0.003766 0.005253 9 C 0.000438 0.000063 -0.000857 -0.003531 0.005207 0.002027 10 H -0.000115 -0.000018 0.000104 -0.001760 -0.000026 -0.000142 11 H -0.000546 -0.001120 0.000791 0.010761 -0.004587 0.001131 12 C 0.000064 0.000935 -0.001195 -0.001664 0.000378 -0.001445 13 H 0.001112 0.001648 -0.001815 -0.000549 0.000326 -0.000157 14 H 0.001648 0.003994 -0.002996 -0.000417 0.000290 -0.000372 15 H -0.001815 -0.002996 0.004270 0.000235 -0.000205 0.000074 16 O -0.000549 -0.000417 0.000235 0.469422 -0.158639 0.001140 17 O 0.000326 0.000290 -0.000205 -0.158639 0.860533 -0.000853 18 O -0.000157 -0.000372 0.000074 0.001140 -0.000853 0.008596 19 O -0.000043 -0.000385 0.000125 0.000340 -0.000065 0.000399 20 H 0.000020 0.000115 -0.000022 -0.000015 0.000034 -0.000219 19 20 1 H 0.000012 0.000054 2 C -0.000529 0.000232 3 H -0.000079 -0.000023 4 H 0.000090 0.000043 5 C -0.000537 -0.000646 6 H -0.000850 -0.000038 7 C 0.001318 0.000679 8 H 0.000403 -0.000041 9 C -0.000218 0.000083 10 H 0.000485 0.000034 11 H -0.000135 -0.000129 12 C -0.000048 0.000038 13 H -0.000043 0.000020 14 H -0.000385 0.000115 15 H 0.000125 -0.000022 16 O 0.000340 -0.000015 17 O -0.000065 0.000034 18 O 0.000399 -0.000219 19 O -0.000409 -0.000240 20 H -0.000240 0.000085 Mulliken charges and spin densities: 1 2 1 H 0.337990 0.000672 2 C -1.147757 0.006742 3 H 0.244263 -0.001028 4 H 0.234771 0.003282 5 C 0.375012 -0.024376 6 H 0.365587 0.001473 7 C 0.770617 0.003743 8 H 0.408790 0.001666 9 C -0.556443 0.004830 10 H 0.149155 -0.000209 11 H 0.371253 -0.000643 12 C -1.048037 0.001218 13 H 0.232927 -0.000086 14 H 0.297127 -0.000087 15 H 0.273889 0.000262 16 O -0.254055 0.290947 17 O -0.357452 0.708658 18 O -0.540435 0.003255 19 O -0.308469 -0.000365 20 H 0.151264 0.000045 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.330733 0.009668 5 C 0.740600 -0.022903 7 C 1.179407 0.005409 9 C -0.036034 0.003978 12 C -0.244093 0.001307 16 O -0.254055 0.290947 17 O -0.357452 0.708658 18 O -0.540435 0.003255 19 O -0.157205 -0.000320 Electronic spatial extent (au): = 1391.8019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3586 Y= 1.0063 Z= -0.0144 Tot= 2.5644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0497 YY= -57.8130 ZZ= -54.0835 XY= 4.9632 XZ= -3.1731 YZ= 1.6263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2657 YY= -2.4976 ZZ= 1.2319 XY= 4.9632 XZ= -3.1731 YZ= 1.6263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.8892 YYY= 3.3456 ZZZ= 1.4336 XYY= -6.7053 XXY= 21.6426 XXZ= 9.6868 XZZ= -1.3446 YZZ= 2.0007 YYZ= 1.5531 XYZ= -3.0795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -920.7534 YYYY= -631.1918 ZZZZ= -167.2528 XXXY= -34.3306 XXXZ= -26.2524 YYYX= -19.9456 YYYZ= 3.5477 ZZZX= -6.4023 ZZZY= 4.6852 XXYY= -258.5198 XXZZ= -182.3344 YYZZ= -134.2965 XXYZ= 16.1287 YYXZ= -12.2041 ZZXY= -11.1551 N-N= 5.012477047049D+02 E-N=-2.169228612336D+03 KE= 4.946831719409D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00049 2.17635 0.77658 0.72595 2 C(13) 0.00580 6.51758 2.32564 2.17403 3 H(1) -0.00009 -0.38545 -0.13754 -0.12857 4 H(1) -0.00017 -0.76616 -0.27338 -0.25556 5 C(13) -0.00995 -11.18144 -3.98981 -3.72973 6 H(1) 0.00024 1.05774 0.37743 0.35282 7 C(13) 0.01371 15.40898 5.49831 5.13988 8 H(1) -0.00002 -0.07774 -0.02774 -0.02593 9 C(13) 0.00052 0.58628 0.20920 0.19556 10 H(1) 0.00007 0.33252 0.11865 0.11092 11 H(1) 0.00002 0.10406 0.03713 0.03471 12 C(13) 0.00051 0.57176 0.20402 0.19072 13 H(1) -0.00001 -0.06426 -0.02293 -0.02144 14 H(1) -0.00002 -0.11036 -0.03938 -0.03681 15 H(1) -0.00001 -0.06156 -0.02196 -0.02053 16 O(17) 0.04185 -25.36691 -9.05155 -8.46149 17 O(17) 0.03837 -23.25986 -8.29969 -7.75865 18 O(17) 0.00081 -0.49010 -0.17488 -0.16348 19 O(17) -0.00001 0.00695 0.00248 0.00232 20 H(1) 0.00001 0.06583 0.02349 0.02196 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001728 0.004260 -0.002532 2 Atom -0.009008 0.016855 -0.007847 3 Atom -0.004133 0.004417 -0.000284 4 Atom -0.003781 0.008940 -0.005159 5 Atom 0.002461 0.007875 -0.010336 6 Atom -0.002693 0.007051 -0.004359 7 Atom 0.018054 -0.008307 -0.009746 8 Atom 0.003394 -0.003574 0.000181 9 Atom 0.009068 -0.005182 -0.003886 10 Atom 0.005180 -0.002975 -0.002205 11 Atom 0.013569 -0.006189 -0.007380 12 Atom 0.003697 -0.001894 -0.001803 13 Atom 0.002120 -0.001314 -0.000806 14 Atom 0.001930 -0.000896 -0.001034 15 Atom 0.002051 -0.000924 -0.001127 16 Atom 0.805742 -0.050996 -0.754746 17 Atom 1.521327 -0.167770 -1.353557 18 Atom 0.015832 -0.006910 -0.008923 19 Atom 0.001697 0.000590 -0.002288 20 Atom 0.000883 -0.000111 -0.000773 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002106 -0.000185 -0.000215 2 Atom -0.000209 0.000067 -0.006612 3 Atom -0.001099 0.000667 -0.005488 4 Atom 0.003230 0.000207 -0.000840 5 Atom -0.008421 -0.001575 0.000931 6 Atom -0.011057 -0.006362 0.008953 7 Atom -0.000672 0.006833 -0.000176 8 Atom -0.003549 0.006405 -0.001913 9 Atom 0.000098 -0.000152 -0.000245 10 Atom -0.001310 -0.002770 0.000096 11 Atom 0.005018 0.001408 -0.000972 12 Atom 0.000567 0.001088 0.000089 13 Atom 0.000528 0.001397 0.000199 14 Atom -0.000301 0.000335 -0.000057 15 Atom 0.000715 0.000106 -0.000068 16 Atom 1.070841 0.372923 0.293090 17 Atom 2.030382 0.694336 0.485124 18 Atom -0.011103 0.004948 -0.000805 19 Atom -0.002478 -0.000946 -0.000124 20 Atom -0.001289 -0.000468 0.000286 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.449 -0.517 -0.483 0.5677 0.1960 0.7995 1 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 0.7662 0.2294 -0.6003 Bcc 0.0049 2.630 0.939 0.877 -0.3010 0.9534 -0.0200 Baa -0.0095 -1.276 -0.455 -0.426 -0.0282 0.2430 0.9696 2 C(13) Bbb -0.0090 -1.209 -0.431 -0.403 0.9996 0.0146 0.0254 Bcc 0.0185 2.485 0.887 0.829 -0.0079 0.9699 -0.2433 Baa -0.0043 -2.280 -0.814 -0.761 0.9864 0.1565 0.0503 3 H(1) Bbb -0.0039 -2.079 -0.742 -0.694 -0.1275 0.5346 0.8354 Bcc 0.0082 4.359 1.556 1.454 -0.1038 0.8305 -0.5473 Baa -0.0054 -2.875 -1.026 -0.959 -0.4073 0.1447 0.9017 4 H(1) Bbb -0.0044 -2.329 -0.831 -0.777 0.8836 -0.1874 0.4292 Bcc 0.0098 5.204 1.857 1.736 0.2311 0.9716 -0.0515 Baa -0.0105 -1.413 -0.504 -0.471 0.1248 0.0069 0.9922 5 C(13) Bbb -0.0036 -0.483 -0.172 -0.161 0.7978 0.5939 -0.1045 Bcc 0.0141 1.896 0.677 0.632 -0.5899 0.8045 0.0686 Baa -0.0101 -5.407 -1.929 -1.803 0.8380 0.3025 0.4542 6 H(1) Bbb -0.0092 -4.915 -1.754 -1.639 -0.2165 -0.5797 0.7856 Bcc 0.0193 10.322 3.683 3.443 -0.5009 0.7566 0.4202 Baa -0.0113 -1.521 -0.543 -0.507 -0.2263 0.0065 0.9740 7 C(13) Bbb -0.0083 -1.117 -0.399 -0.373 0.0256 0.9997 -0.0007 Bcc 0.0197 2.638 0.941 0.880 0.9737 -0.0248 0.2264 Baa -0.0054 -2.904 -1.036 -0.969 0.5936 0.6678 -0.4490 8 H(1) Bbb -0.0042 -2.214 -0.790 -0.739 -0.2560 0.6857 0.6814 Bcc 0.0096 5.118 1.826 1.707 0.7629 -0.2896 0.5780 Baa -0.0052 -0.701 -0.250 -0.234 -0.0048 0.9838 0.1791 9 C(13) Bbb -0.0038 -0.516 -0.184 -0.172 0.0129 -0.1790 0.9838 Bcc 0.0091 1.217 0.434 0.406 0.9999 0.0071 -0.0118 Baa -0.0035 -1.846 -0.659 -0.616 0.3099 0.7127 0.6293 10 H(1) Bbb -0.0028 -1.504 -0.537 -0.502 0.1343 -0.6881 0.7131 Bcc 0.0063 3.350 1.195 1.117 0.9413 -0.1365 -0.3089 Baa -0.0087 -4.635 -1.654 -1.546 -0.1969 0.6730 0.7130 11 H(1) Bbb -0.0061 -3.278 -1.170 -1.093 -0.1290 0.7031 -0.6993 Bcc 0.0148 7.912 2.823 2.639 0.9719 0.2297 0.0516 Baa -0.0020 -0.271 -0.097 -0.090 -0.2059 0.2682 0.9411 12 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 -0.0418 0.9584 -0.2823 Bcc 0.0040 0.531 0.190 0.177 0.9777 0.0974 0.1861 Baa -0.0014 -0.745 -0.266 -0.249 -0.2492 0.9281 0.2766 13 H(1) Bbb -0.0014 -0.727 -0.259 -0.242 -0.3038 -0.3461 0.8876 Bcc 0.0028 1.472 0.525 0.491 0.9196 0.1372 0.3682 Baa -0.0011 -0.573 -0.205 -0.191 -0.0944 0.1527 0.9838 14 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 0.1200 0.9827 -0.1410 Bcc 0.0020 1.067 0.381 0.356 0.9883 -0.1047 0.1110 Baa -0.0012 -0.641 -0.229 -0.214 -0.1575 0.6001 0.7843 15 H(1) Bbb -0.0010 -0.542 -0.193 -0.181 -0.1577 0.7687 -0.6199 Bcc 0.0022 1.183 0.422 0.394 0.9749 0.2213 0.0264 Baa -0.8615 62.340 22.245 20.794 0.0518 -0.3994 0.9153 16 O(17) Bbb -0.7633 55.230 19.707 18.423 -0.5833 0.7319 0.3524 Bcc 1.6248 -117.570 -41.952 -39.217 0.8106 0.5521 0.1950 Baa -1.5376 111.263 39.701 37.113 -0.3186 0.6990 -0.6402 17 O(17) Bbb -1.5014 108.641 38.766 36.239 -0.4816 0.4624 0.7445 Bcc 3.0391 -219.904 -78.467 -73.352 0.8164 0.5455 0.1893 Baa -0.0120 0.866 0.309 0.289 0.3996 0.8069 -0.4351 18 O(17) Bbb -0.0092 0.664 0.237 0.221 0.0302 0.4628 0.8860 Bcc 0.0211 -1.530 -0.546 -0.510 0.9162 -0.3672 0.1606 Baa -0.0027 0.196 0.070 0.066 0.3592 0.3024 0.8829 19 O(17) Bbb -0.0010 0.075 0.027 0.025 0.5051 0.7325 -0.4564 Bcc 0.0038 -0.272 -0.097 -0.091 0.7848 -0.6099 -0.1104 Baa -0.0010 -0.535 -0.191 -0.178 0.5876 0.7749 0.2329 20 H(1) Bbb -0.0009 -0.469 -0.167 -0.156 0.0279 -0.3070 0.9513 Bcc 0.0019 1.004 0.358 0.335 0.8087 -0.5525 -0.2020 --------------------------------------------------------------------------------- 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 0.001733158 -0.003219432 -0.000892905 2 6 -0.000745736 -0.000742388 0.000561843 3 1 -0.000497057 -0.000432351 0.003758710 4 1 -0.003883944 -0.000805856 -0.001091911 5 6 0.002495981 -0.005062881 -0.002177775 6 1 -0.000514703 0.000314164 -0.002858886 7 6 -0.002687095 0.005255093 0.000482774 8 1 0.000244221 -0.000048500 0.003322610 9 6 0.000147578 0.000736518 -0.000547989 10 1 0.000497962 -0.000356129 -0.003721091 11 1 -0.002020729 0.003087545 -0.000142017 12 6 0.000696805 0.000291232 0.000216423 13 1 0.000014359 0.001318410 0.003906629 14 1 0.002957143 -0.002518502 0.000199027 15 1 0.002025401 0.003340562 -0.001832650 16 8 0.000204265 -0.006520173 0.015936126 17 8 -0.006076709 0.013850271 -0.014759307 18 8 0.003296593 -0.001962976 0.015812132 19 8 -0.009596937 -0.005784387 -0.014715311 20 1 0.011709444 -0.000740219 -0.001456430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015936126 RMS 0.005335746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021070735 RMS 0.003929432 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 --- 0.00230 0.00325 0.00365 0.00443 0.00494 Eigenvalues --- 0.00694 0.01222 0.03460 0.03596 0.03798 Eigenvalues --- 0.04539 0.04795 0.05073 0.05411 0.05506 Eigenvalues --- 0.05671 0.05806 0.07826 0.07843 0.08422 Eigenvalues --- 0.12265 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16679 0.17755 Eigenvalues --- 0.19030 0.20472 0.21907 0.25000 0.25000 Eigenvalues --- 0.27968 0.29115 0.29396 0.30313 0.33701 Eigenvalues --- 0.33976 0.34039 0.34139 0.34140 0.34152 Eigenvalues --- 0.34162 0.34282 0.34458 0.34606 0.35095 Eigenvalues --- 0.36416 0.40210 0.52598 0.61092 RFO step: Lambda=-3.87772030D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04611379 RMS(Int)= 0.00215033 Iteration 2 RMS(Cart)= 0.00209913 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06564 -0.00374 0.00000 -0.01073 -0.01073 2.05490 R2 2.07057 -0.00375 0.00000 -0.01086 -0.01086 2.05970 R3 2.06856 -0.00409 0.00000 -0.01179 -0.01179 2.05677 R4 2.87343 -0.00658 0.00000 -0.02145 -0.02145 2.85198 R5 2.06320 -0.00287 0.00000 -0.00820 -0.00820 2.05500 R6 2.92208 -0.00774 0.00000 -0.02728 -0.02728 2.89480 R7 2.78821 -0.00933 0.00000 -0.02629 -0.02629 2.76192 R8 2.07837 -0.00324 0.00000 -0.00951 -0.00951 2.06886 R9 2.89183 -0.00735 0.00000 -0.02468 -0.02468 2.86716 R10 2.71269 -0.01006 0.00000 -0.02478 -0.02478 2.68790 R11 2.07265 -0.00374 0.00000 -0.01086 -0.01086 2.06178 R12 2.07095 -0.00367 0.00000 -0.01061 -0.01061 2.06034 R13 2.89764 -0.00663 0.00000 -0.02246 -0.02246 2.87518 R14 2.07371 -0.00408 0.00000 -0.01188 -0.01188 2.06183 R15 2.07096 -0.00384 0.00000 -0.01111 -0.01111 2.05985 R16 2.07074 -0.00430 0.00000 -0.01245 -0.01245 2.05828 R17 2.50086 -0.02107 0.00000 -0.03427 -0.03427 2.46659 R18 2.76736 -0.01752 0.00000 -0.04760 -0.04760 2.71976 R19 1.84031 -0.01179 0.00000 -0.02226 -0.02226 1.81805 A1 1.89042 0.00050 0.00000 0.00232 0.00231 1.89273 A2 1.90101 0.00044 0.00000 0.00314 0.00313 1.90415 A3 1.91449 -0.00036 0.00000 -0.00237 -0.00238 1.91212 A4 1.89726 0.00065 0.00000 0.00423 0.00422 1.90148 A5 1.93996 -0.00080 0.00000 -0.00509 -0.00510 1.93487 A6 1.92000 -0.00038 0.00000 -0.00194 -0.00195 1.91806 A7 1.95594 0.00023 0.00000 0.00189 0.00186 1.95780 A8 1.99346 -0.00077 0.00000 -0.00553 -0.00554 1.98792 A9 1.86184 0.00072 0.00000 0.00434 0.00432 1.86616 A10 1.93812 0.00014 0.00000 -0.00188 -0.00188 1.93624 A11 1.84733 0.00008 0.00000 0.00493 0.00492 1.85225 A12 1.85641 -0.00033 0.00000 -0.00283 -0.00282 1.85359 A13 1.88301 0.00028 0.00000 0.00323 0.00322 1.88624 A14 1.99127 -0.00159 0.00000 -0.01183 -0.01186 1.97941 A15 1.92496 0.00115 0.00000 0.00252 0.00242 1.92738 A16 1.91997 0.00060 0.00000 0.00416 0.00418 1.92415 A17 1.75458 0.00021 0.00000 0.01103 0.01102 1.76560 A18 1.97344 -0.00037 0.00000 -0.00570 -0.00574 1.96770 A19 1.89732 0.00025 0.00000 -0.00240 -0.00241 1.89491 A20 1.88737 0.00020 0.00000 -0.00006 -0.00005 1.88733 A21 1.97469 -0.00152 0.00000 -0.00821 -0.00822 1.96647 A22 1.85537 -0.00008 0.00000 0.00420 0.00419 1.85956 A23 1.92956 0.00046 0.00000 0.00103 0.00099 1.93056 A24 1.91522 0.00076 0.00000 0.00613 0.00612 1.92134 A25 1.94161 -0.00058 0.00000 -0.00364 -0.00364 1.93797 A26 1.94925 -0.00074 0.00000 -0.00494 -0.00494 1.94431 A27 1.93148 -0.00019 0.00000 -0.00060 -0.00060 1.93088 A28 1.87641 0.00059 0.00000 0.00258 0.00256 1.87897 A29 1.87892 0.00050 0.00000 0.00391 0.00391 1.88283 A30 1.88329 0.00051 0.00000 0.00327 0.00327 1.88656 A31 1.97549 -0.00398 0.00000 -0.01566 -0.01566 1.95982 A32 1.88473 -0.00332 0.00000 -0.01306 -0.01306 1.87167 A33 1.74777 -0.00086 0.00000 -0.00527 -0.00527 1.74250 D1 -1.10476 0.00025 0.00000 0.00557 0.00557 -1.09918 D2 1.11861 -0.00001 0.00000 -0.00013 -0.00012 1.11849 D3 -3.11891 -0.00039 0.00000 -0.00390 -0.00391 -3.12281 D4 3.08828 0.00037 0.00000 0.00745 0.00745 3.09574 D5 -0.97153 0.00010 0.00000 0.00175 0.00176 -0.96978 D6 1.07413 -0.00027 0.00000 -0.00202 -0.00203 1.07211 D7 0.98599 0.00032 0.00000 0.00674 0.00675 0.99273 D8 -3.07383 0.00006 0.00000 0.00105 0.00105 -3.07278 D9 -1.02816 -0.00031 0.00000 -0.00273 -0.00273 -1.03090 D10 1.11263 0.00047 0.00000 0.00450 0.00450 1.11713 D11 -3.03155 0.00038 0.00000 0.00431 0.00431 -3.02725 D12 -0.78821 -0.00045 0.00000 -0.01114 -0.01115 -0.79936 D13 -2.93807 0.00026 0.00000 0.00082 0.00083 -2.93724 D14 -0.79906 0.00017 0.00000 0.00063 0.00064 -0.79842 D15 1.44428 -0.00066 0.00000 -0.01482 -0.01482 1.42946 D16 -0.93616 0.00024 0.00000 0.00413 0.00413 -0.93203 D17 1.20285 0.00015 0.00000 0.00394 0.00394 1.20679 D18 -2.83700 -0.00069 0.00000 -0.01151 -0.01152 -2.84852 D19 2.30917 0.00070 0.00000 0.02679 0.02680 2.33597 D20 0.22320 0.00004 0.00000 0.01997 0.01996 0.24316 D21 -1.83961 0.00000 0.00000 0.02109 0.02109 -1.81852 D22 1.10682 0.00013 0.00000 -0.01019 -0.01017 1.09665 D23 -0.90057 -0.00002 0.00000 -0.01385 -0.01382 -0.91439 D24 -3.02574 -0.00014 0.00000 -0.01624 -0.01621 -3.04195 D25 -3.05769 -0.00018 0.00000 -0.01116 -0.01117 -3.06885 D26 1.21811 -0.00032 0.00000 -0.01483 -0.01482 1.20329 D27 -0.90706 -0.00044 0.00000 -0.01721 -0.01721 -0.92427 D28 -1.11169 0.00024 0.00000 0.00163 0.00160 -1.11009 D29 -3.11907 0.00009 0.00000 -0.00203 -0.00206 -3.12113 D30 1.03894 -0.00003 0.00000 -0.00442 -0.00445 1.03450 D31 -1.07786 0.00063 0.00000 0.00009 0.00012 -1.07774 D32 -3.06218 -0.00021 0.00000 -0.00982 -0.00985 -3.07202 D33 1.17515 -0.00087 0.00000 -0.01858 -0.01858 1.15657 D34 1.06316 -0.00003 0.00000 -0.00006 -0.00007 1.06309 D35 -1.03354 0.00012 0.00000 0.00250 0.00249 -1.03105 D36 -3.13207 0.00009 0.00000 0.00207 0.00206 -3.13001 D37 -3.08731 -0.00045 0.00000 -0.00826 -0.00827 -3.09557 D38 1.09917 -0.00030 0.00000 -0.00570 -0.00570 1.09347 D39 -0.99935 -0.00032 0.00000 -0.00613 -0.00614 -1.00549 D40 -1.04631 0.00019 0.00000 0.00118 0.00119 -1.04511 D41 3.14018 0.00034 0.00000 0.00375 0.00375 -3.13926 D42 1.04165 0.00031 0.00000 0.00331 0.00332 1.04497 D43 -2.13541 0.00124 0.00000 0.14942 0.14942 -1.98599 Item Value Threshold Converged? Maximum Force 0.021071 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.331249 0.001800 NO RMS Displacement 0.046009 0.001200 NO Predicted change in Energy=-2.009200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.042860 2.468423 -0.179197 2 6 0 1.634083 1.605962 -0.477651 3 1 0 1.657002 1.563672 -1.566538 4 1 0 2.650479 1.725479 -0.107165 5 6 0 1.022479 0.351206 0.096130 6 1 0 1.030623 0.350844 1.183557 7 6 0 -0.378435 0.042005 -0.440926 8 1 0 -0.294933 -0.153693 -1.514846 9 6 0 -1.046308 -1.128732 0.255723 10 1 0 -1.182858 -0.874967 1.308027 11 1 0 -0.361208 -1.976398 0.227127 12 6 0 -2.375077 -1.509169 -0.380316 13 1 0 -2.239748 -1.808997 -1.420618 14 1 0 -3.076552 -0.674985 -0.365224 15 1 0 -2.830261 -2.343542 0.151642 16 8 0 1.872711 -0.763649 -0.316567 17 8 0 2.136096 -1.576938 0.669792 18 8 0 -1.182051 1.215605 -0.436588 19 8 0 -1.297995 1.648088 0.931227 20 1 0 -2.239190 1.504736 1.069736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087408 0.000000 3 H 1.766482 1.089948 0.000000 4 H 1.772454 1.088396 1.772836 0.000000 5 C 2.135141 1.509205 2.153406 2.140173 0.000000 6 H 2.518211 2.167740 3.070231 2.485863 1.087457 7 C 2.824197 2.549028 2.779475 3.481351 1.531860 8 H 3.232513 2.809495 2.600397 3.766737 2.141435 9 C 4.182499 3.898831 4.228186 4.684489 2.548640 10 H 4.282979 4.156779 4.719628 4.843507 2.799233 11 H 4.678988 4.160673 4.452246 4.783921 2.710994 12 C 5.248235 5.078078 5.206451 5.982790 3.902740 13 H 5.532897 5.249542 5.155661 6.175110 4.196322 14 H 5.185091 5.235021 5.372269 6.215119 4.250643 15 H 6.185913 5.993744 6.193060 6.830990 4.701952 16 O 3.339732 2.387038 2.650543 2.616205 1.461545 17 O 4.275615 3.420452 3.885116 3.431356 2.299341 18 O 2.566326 2.843356 3.075412 3.880306 2.427123 19 O 2.717645 3.253275 3.870138 4.083466 2.786376 20 H 3.641480 4.172157 4.704649 5.034152 3.594026 6 7 8 9 10 6 H 0.000000 7 C 2.172503 0.000000 8 H 3.048448 1.094795 0.000000 9 C 2.713608 1.517233 2.156427 0.000000 10 H 2.533299 2.132315 3.045859 1.091048 0.000000 11 H 2.875414 2.126156 2.522125 1.090283 1.748314 12 C 4.183795 2.529109 2.729738 1.521481 2.161966 13 H 4.705525 2.801872 2.555623 2.167296 3.071632 14 H 4.507764 2.792783 3.054632 2.171025 2.534924 15 H 4.819854 3.471803 3.741725 2.160806 2.491561 16 O 2.049775 2.394202 2.550804 2.996911 3.462398 17 O 2.280870 3.190225 3.564852 3.240376 3.451892 18 O 2.875518 1.422377 1.955658 2.448190 2.722897 19 O 2.677494 2.303888 3.199348 2.868864 2.553633 20 H 3.469308 2.807862 3.634637 3.003454 2.614499 11 12 13 14 15 11 H 0.000000 12 C 2.154752 0.000000 13 H 2.504395 1.091072 0.000000 14 H 3.068818 1.090026 1.760704 0.000000 15 H 2.497341 1.089197 1.762511 1.764056 0.000000 16 O 2.599377 4.313185 4.384518 4.950296 4.983295 17 O 2.567498 4.632278 4.855066 5.390405 5.051818 18 O 3.362020 2.975041 3.351903 2.677416 3.966124 19 O 3.809229 3.584484 4.285967 3.200113 4.346114 20 H 4.044143 3.347348 4.145200 2.740706 4.000188 16 17 18 19 20 16 O 0.000000 17 O 1.305264 0.000000 18 O 3.641898 4.475765 0.000000 19 O 4.174547 4.718275 1.439237 0.000000 20 H 4.896441 5.366543 1.862834 0.962071 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.072928 2.458403 -0.147906 2 6 0 1.655155 1.594189 -0.458716 3 1 0 1.675543 1.565787 -1.548103 4 1 0 2.673385 1.699034 -0.088821 5 6 0 1.032498 0.338095 0.100054 6 1 0 1.042755 0.323568 1.187366 7 6 0 -0.372399 0.049475 -0.438052 8 1 0 -0.292894 -0.133096 -1.514585 9 6 0 -1.050266 -1.123656 0.244778 10 1 0 -1.182293 -0.882232 1.300557 11 1 0 -0.373497 -1.977484 0.203801 12 6 0 -2.383906 -1.482919 -0.393373 13 1 0 -2.253523 -1.770544 -1.437744 14 1 0 -3.077206 -0.642238 -0.366040 15 1 0 -2.846145 -2.319661 0.128689 16 8 0 1.871046 -0.779513 -0.328790 17 8 0 2.128430 -1.608026 0.646419 18 8 0 -1.164556 1.230658 -0.416869 19 8 0 -1.273627 1.646490 0.956663 20 1 0 -2.215899 1.510489 1.095256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9360219 1.2813449 0.8928360 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 507.4756626956 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 = 507.4632876120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004678 0.000944 0.005852 Ang= -0.87 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) = -497.861908521 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.000298202 0.000150786 -0.000157877 2 6 -0.000017372 0.000612874 0.000351559 3 1 -0.000005912 0.000160024 -0.000062791 4 1 0.000056978 0.000319494 -0.000148603 5 6 0.002029859 -0.001784419 -0.002694185 6 1 0.000058808 0.000174654 -0.000163165 7 6 -0.001209538 0.002442200 -0.001759445 8 1 0.000512282 -0.000836761 0.000117876 9 6 -0.000157746 -0.001214959 -0.000565589 10 1 0.000437589 -0.000450828 0.000134588 11 1 -0.000501873 0.000005428 0.000334027 12 6 -0.000227412 -0.000750539 0.000442064 13 1 -0.000198138 0.000126004 0.000022048 14 1 -0.000259945 -0.000053061 -0.000225323 15 1 -0.000331800 0.000036793 -0.000246317 16 8 -0.000176578 -0.000846200 0.006212210 17 8 0.000393888 0.000776391 -0.003740831 18 8 0.002294546 0.000338135 0.006039750 19 8 -0.003418247 -0.000082703 -0.006397902 20 1 0.000422407 0.000876685 0.002507907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397902 RMS 0.001762963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007379757 RMS 0.001242802 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= -1.91D-03 DEPred=-2.01D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7166D-01 Trust test= 9.49D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00325 0.00364 0.00457 0.00494 Eigenvalues --- 0.00693 0.01224 0.03512 0.03756 0.03823 Eigenvalues --- 0.04545 0.04824 0.05112 0.05455 0.05524 Eigenvalues --- 0.05711 0.05831 0.07725 0.07793 0.08344 Eigenvalues --- 0.12203 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.16642 0.17541 Eigenvalues --- 0.18988 0.20427 0.21911 0.23735 0.25046 Eigenvalues --- 0.28297 0.29208 0.29894 0.31144 0.33723 Eigenvalues --- 0.33994 0.34058 0.34119 0.34146 0.34159 Eigenvalues --- 0.34247 0.34384 0.34536 0.34679 0.35340 Eigenvalues --- 0.36599 0.42316 0.52713 0.58387 RFO step: Lambda=-6.44294385D-04 EMin= 2.30050016D-03 Quartic linear search produced a step of -0.03474. Iteration 1 RMS(Cart)= 0.01822284 RMS(Int)= 0.00034059 Iteration 2 RMS(Cart)= 0.00036383 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 -0.00009 0.00037 -0.00233 -0.00196 2.05294 R2 2.05970 0.00006 0.00038 -0.00196 -0.00158 2.05812 R3 2.05677 0.00004 0.00041 -0.00220 -0.00179 2.05498 R4 2.85198 0.00118 0.00075 -0.00046 0.00029 2.85227 R5 2.05500 -0.00016 0.00029 -0.00205 -0.00177 2.05323 R6 2.89480 0.00218 0.00095 0.00217 0.00312 2.89791 R7 2.76192 -0.00052 0.00091 -0.00655 -0.00563 2.75629 R8 2.06886 0.00007 0.00033 -0.00165 -0.00132 2.06754 R9 2.86716 0.00227 0.00086 0.00262 0.00347 2.87063 R10 2.68790 0.00134 0.00086 -0.00164 -0.00078 2.68712 R11 2.06178 -0.00003 0.00038 -0.00221 -0.00183 2.05995 R12 2.06034 -0.00033 0.00037 -0.00300 -0.00263 2.05771 R13 2.87518 0.00105 0.00078 -0.00091 -0.00013 2.87505 R14 2.06183 -0.00008 0.00041 -0.00255 -0.00213 2.05969 R15 2.05985 0.00012 0.00039 -0.00182 -0.00144 2.05842 R16 2.05828 -0.00001 0.00043 -0.00246 -0.00203 2.05626 R17 2.46659 -0.00323 0.00119 -0.01177 -0.01058 2.45601 R18 2.71976 -0.00321 0.00165 -0.01778 -0.01613 2.70364 R19 1.81805 -0.00018 0.00077 -0.00467 -0.00390 1.81415 A1 1.89273 -0.00026 -0.00008 -0.00139 -0.00147 1.89126 A2 1.90415 -0.00039 -0.00011 -0.00156 -0.00167 1.90248 A3 1.91212 0.00040 0.00008 0.00186 0.00194 1.91406 A4 1.90148 -0.00023 -0.00015 -0.00043 -0.00058 1.90090 A5 1.93487 0.00005 0.00018 -0.00079 -0.00062 1.93425 A6 1.91806 0.00041 0.00007 0.00223 0.00230 1.92036 A7 1.95780 0.00000 -0.00006 -0.00387 -0.00394 1.95386 A8 1.98792 -0.00035 0.00019 -0.00173 -0.00156 1.98636 A9 1.86616 -0.00010 -0.00015 0.00296 0.00281 1.86896 A10 1.93624 -0.00006 0.00007 -0.00276 -0.00271 1.93353 A11 1.85225 -0.00026 -0.00017 -0.00100 -0.00116 1.85109 A12 1.85359 0.00082 0.00010 0.00745 0.00754 1.86114 A13 1.88624 -0.00042 -0.00011 -0.00712 -0.00725 1.87899 A14 1.97941 0.00063 0.00041 0.00240 0.00276 1.98217 A15 1.92738 0.00013 -0.00008 0.00661 0.00650 1.93388 A16 1.92415 -0.00055 -0.00015 -0.00928 -0.00943 1.91471 A17 1.76560 0.00021 -0.00038 0.00332 0.00297 1.76857 A18 1.96770 -0.00009 0.00020 0.00334 0.00350 1.97120 A19 1.89491 -0.00014 0.00008 0.00013 0.00021 1.89513 A20 1.88733 0.00012 0.00000 0.00229 0.00229 1.88962 A21 1.96647 0.00054 0.00029 0.00213 0.00241 1.96889 A22 1.85956 -0.00017 -0.00015 -0.00439 -0.00453 1.85503 A23 1.93056 -0.00006 -0.00003 0.00048 0.00045 1.93100 A24 1.92134 -0.00033 -0.00021 -0.00097 -0.00119 1.92016 A25 1.93797 0.00006 0.00013 -0.00067 -0.00054 1.93742 A26 1.94431 0.00029 0.00017 0.00050 0.00067 1.94497 A27 1.93088 0.00052 0.00002 0.00360 0.00362 1.93450 A28 1.87897 -0.00031 -0.00009 -0.00241 -0.00250 1.87648 A29 1.88283 -0.00025 -0.00014 -0.00027 -0.00041 1.88242 A30 1.88656 -0.00036 -0.00011 -0.00093 -0.00105 1.88551 A31 1.95982 0.00512 0.00054 0.01661 0.01716 1.97698 A32 1.87167 0.00738 0.00045 0.02582 0.02627 1.89794 A33 1.74250 0.00488 0.00018 0.02824 0.02842 1.77092 D1 -1.09918 0.00000 -0.00019 0.00582 0.00562 -1.09356 D2 1.11849 -0.00037 0.00000 -0.00281 -0.00280 1.11569 D3 -3.12281 0.00037 0.00014 0.00732 0.00745 -3.11536 D4 3.09574 0.00004 -0.00026 0.00685 0.00658 3.10232 D5 -0.96978 -0.00033 -0.00006 -0.00177 -0.00183 -0.97161 D6 1.07211 0.00041 0.00007 0.00835 0.00842 1.08053 D7 0.99273 0.00002 -0.00023 0.00644 0.00620 0.99893 D8 -3.07278 -0.00035 -0.00004 -0.00219 -0.00222 -3.07500 D9 -1.03090 0.00040 0.00009 0.00794 0.00803 -1.02286 D10 1.11713 0.00043 -0.00016 0.01709 0.01692 1.13405 D11 -3.02725 -0.00016 -0.00015 0.00171 0.00155 -3.02569 D12 -0.79936 0.00033 0.00039 0.01368 0.01408 -0.78529 D13 -2.93724 0.00010 -0.00003 0.00799 0.00796 -2.92928 D14 -0.79842 -0.00049 -0.00002 -0.00739 -0.00741 -0.80584 D15 1.42946 0.00000 0.00051 0.00458 0.00511 1.43457 D16 -0.93203 0.00022 -0.00014 0.00958 0.00943 -0.92260 D17 1.20679 -0.00037 -0.00014 -0.00580 -0.00595 1.20084 D18 -2.84852 0.00012 0.00040 0.00617 0.00658 -2.84194 D19 2.33597 0.00003 -0.00093 0.01304 0.01210 2.34807 D20 0.24316 0.00021 -0.00069 0.01655 0.01586 0.25902 D21 -1.81852 0.00001 -0.00073 0.01661 0.01589 -1.80263 D22 1.09665 0.00013 0.00035 -0.01968 -0.01933 1.07732 D23 -0.91439 0.00034 0.00048 -0.01579 -0.01531 -0.92970 D24 -3.04195 0.00033 0.00056 -0.01754 -0.01698 -3.05893 D25 -3.06885 -0.00037 0.00039 -0.03399 -0.03360 -3.10245 D26 1.20329 -0.00016 0.00051 -0.03011 -0.02958 1.17371 D27 -0.92427 -0.00018 0.00060 -0.03186 -0.03125 -0.95552 D28 -1.11009 -0.00049 -0.00006 -0.03363 -0.03369 -1.14378 D29 -3.12113 -0.00029 0.00007 -0.02974 -0.02967 3.13239 D30 1.03450 -0.00030 0.00015 -0.03149 -0.03134 1.00316 D31 -1.07774 -0.00035 0.00000 -0.00334 -0.00335 -1.08109 D32 -3.07202 -0.00003 0.00034 0.00054 0.00088 -3.07114 D33 1.15657 0.00053 0.00065 0.00802 0.00867 1.16524 D34 1.06309 -0.00004 0.00000 -0.00194 -0.00194 1.06115 D35 -1.03105 0.00012 -0.00009 0.00123 0.00114 -1.02991 D36 -3.13001 0.00003 -0.00007 -0.00035 -0.00042 -3.13043 D37 -3.09557 0.00012 0.00029 0.00007 0.00036 -3.09522 D38 1.09347 0.00028 0.00020 0.00324 0.00344 1.09691 D39 -1.00549 0.00019 0.00021 0.00166 0.00187 -1.00362 D40 -1.04511 -0.00032 -0.00004 -0.00562 -0.00566 -1.05078 D41 -3.13926 -0.00016 -0.00013 -0.00245 -0.00258 3.14135 D42 1.04497 -0.00025 -0.00012 -0.00403 -0.00415 1.04082 D43 -1.98599 0.00008 -0.00519 0.05088 0.04569 -1.94030 Item Value Threshold Converged? Maximum Force 0.007380 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.067428 0.001800 NO RMS Displacement 0.018179 0.001200 NO Predicted change in Energy=-3.268999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.041351 2.467452 -0.171057 2 6 0 1.634998 1.608589 -0.471290 3 1 0 1.657013 1.570256 -1.559503 4 1 0 2.650304 1.733493 -0.102371 5 6 0 1.029534 0.348579 0.097870 6 1 0 1.034365 0.350576 1.184377 7 6 0 -0.372797 0.038114 -0.439464 8 1 0 -0.280015 -0.167284 -1.510096 9 6 0 -1.041509 -1.137820 0.251609 10 1 0 -1.160851 -0.897757 1.308209 11 1 0 -0.365018 -1.989888 0.206583 12 6 0 -2.381247 -1.503126 -0.369955 13 1 0 -2.262091 -1.789487 -1.414835 14 1 0 -3.077059 -0.665718 -0.336863 15 1 0 -2.836389 -2.340200 0.155564 16 8 0 1.886797 -0.759692 -0.307400 17 8 0 2.147585 -1.587527 0.659973 18 8 0 -1.180679 1.208255 -0.448446 19 8 0 -1.326452 1.676602 0.895546 20 1 0 -2.256124 1.501535 1.058875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086371 0.000000 3 H 1.764024 1.089110 0.000000 4 H 1.769786 1.087450 1.771018 0.000000 5 C 2.135904 1.509356 2.152465 2.141256 0.000000 6 H 2.513646 2.164392 3.066625 2.485848 1.086520 7 C 2.823746 2.549244 2.778862 3.482396 1.533509 8 H 3.237416 2.810714 2.602607 3.765821 2.136957 9 C 4.185085 3.902439 4.230345 4.690332 2.553867 10 H 4.285155 4.155136 4.717543 4.841292 2.795722 11 H 4.689175 4.172362 4.458956 4.801164 2.724889 12 C 5.245877 5.081659 5.212317 5.988640 3.909105 13 H 5.530031 5.255902 5.164124 6.185917 4.206471 14 H 5.177407 5.233930 5.376417 6.214007 4.252282 15 H 6.185229 5.998265 6.198691 6.838516 4.709376 16 O 3.338837 2.387262 2.655037 2.615521 1.458564 17 O 4.284533 3.428944 3.890800 3.444280 2.305321 18 O 2.569034 2.844086 3.068874 3.882276 2.433628 19 O 2.714696 3.262369 3.865183 4.100447 2.819682 20 H 3.649530 4.182547 4.708850 5.047309 3.612256 6 7 8 9 10 6 H 0.000000 7 C 2.171313 0.000000 8 H 3.042361 1.094098 0.000000 9 C 2.719307 1.519071 2.150678 0.000000 10 H 2.528367 2.133364 3.041760 1.090081 0.000000 11 H 2.896916 2.128433 2.505214 1.088893 1.743468 12 C 4.185518 2.532612 2.738534 1.521410 2.161498 13 H 4.711942 2.803731 2.563054 2.165993 3.069672 14 H 4.500092 2.796236 3.073819 2.170862 2.536131 15 H 4.825087 3.475589 3.745802 2.162530 2.493323 16 O 2.045662 2.399938 2.548039 3.005071 3.452160 17 O 2.295757 3.194338 3.552398 3.246432 3.441183 18 O 2.882385 1.421965 1.957141 2.452246 2.742538 19 O 2.723091 2.318696 3.206565 2.901175 2.612478 20 H 3.488234 2.816654 3.645486 3.015486 2.649225 11 12 13 14 15 11 H 0.000000 12 C 2.152792 0.000000 13 H 2.503606 1.089943 0.000000 14 H 3.066582 1.089266 1.757571 0.000000 15 H 2.496597 1.088125 1.760470 1.761901 0.000000 16 O 2.616912 4.332760 4.415899 4.964833 5.002082 17 O 2.584691 4.645234 4.877588 5.398177 5.065663 18 O 3.364890 2.966330 3.330139 2.668424 3.962037 19 O 3.852554 3.581167 4.269316 3.173314 4.354559 20 H 4.061122 3.329444 4.117050 2.705365 3.988935 16 17 18 19 20 16 O 0.000000 17 O 1.299665 0.000000 18 O 3.647207 4.485792 0.000000 19 O 4.208038 4.772732 1.430704 0.000000 20 H 4.913619 5.393893 1.874729 0.960008 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.038796 2.470522 -0.127565 2 6 0 1.634194 1.618772 -0.444147 3 1 0 1.652846 1.598906 -1.532915 4 1 0 2.650276 1.740690 -0.076366 5 6 0 1.034548 0.347379 0.105527 6 1 0 1.042851 0.331029 1.191893 7 6 0 -0.368507 0.041527 -0.432562 8 1 0 -0.278504 -0.145447 -1.506801 9 6 0 -1.031277 -1.148064 0.240627 10 1 0 -1.147994 -0.926279 1.301506 11 1 0 -0.352239 -1.997068 0.179069 12 6 0 -2.371835 -1.507125 -0.382805 13 1 0 -2.255119 -1.775401 -1.432748 14 1 0 -3.070185 -0.672640 -0.333366 15 1 0 -2.822639 -2.354422 0.129913 16 8 0 1.894013 -0.751118 -0.321122 17 8 0 2.160516 -1.594340 0.631287 18 8 0 -1.180113 1.209047 -0.419212 19 8 0 -1.323064 1.654141 0.932960 20 1 0 -2.251650 1.473346 1.096231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375198 1.2737634 0.8847717 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 506.9182736922 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 = 506.9058838029 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000068 0.000619 -0.006703 Ang= -0.77 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862200172 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000288301 0.000460246 0.000156899 2 6 0.000076095 -0.000078824 -0.000185176 3 1 0.000066147 0.000139527 -0.000667198 4 1 0.000639656 0.000142100 0.000152291 5 6 0.000298198 -0.000713908 0.000448190 6 1 -0.000023043 0.000204021 0.000965628 7 6 -0.000568888 0.000433444 -0.000475112 8 1 -0.000155448 0.000157692 -0.000562202 9 6 -0.000263942 0.000231638 0.000205033 10 1 -0.000059419 -0.000039059 0.001054856 11 1 0.000455229 -0.000476332 0.000032476 12 6 0.000092128 0.000043874 0.000160516 13 1 -0.000061710 -0.000121497 -0.000706464 14 1 -0.000547964 0.000370915 -0.000124642 15 1 -0.000259654 -0.000501916 0.000301677 16 8 -0.000001283 0.000913162 -0.001042913 17 8 -0.000007070 -0.000637820 0.000827410 18 8 0.000057638 0.000598497 0.000688865 19 8 0.002522953 -0.000426175 -0.001497222 20 1 -0.001971321 -0.000699585 0.000267088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522953 RMS 0.000637498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082348 RMS 0.000493357 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.92D-04 DEPred=-3.27D-04 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4905D-01 Trust test= 8.92D-01 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00324 0.00354 0.00423 0.00494 Eigenvalues --- 0.00683 0.01224 0.03492 0.03801 0.03898 Eigenvalues --- 0.04579 0.04796 0.05090 0.05447 0.05506 Eigenvalues --- 0.05704 0.05813 0.07701 0.07755 0.08375 Eigenvalues --- 0.12234 0.15711 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16132 0.16646 0.17676 Eigenvalues --- 0.19078 0.20529 0.21919 0.24686 0.26312 Eigenvalues --- 0.28157 0.29212 0.29652 0.30630 0.33721 Eigenvalues --- 0.33993 0.34080 0.34117 0.34146 0.34159 Eigenvalues --- 0.34254 0.34412 0.34541 0.35167 0.36383 Eigenvalues --- 0.36552 0.43123 0.54182 0.59926 RFO step: Lambda=-1.11986194D-04 EMin= 2.30856239D-03 Quartic linear search produced a step of -0.08616. Iteration 1 RMS(Cart)= 0.02170040 RMS(Int)= 0.00092015 Iteration 2 RMS(Cart)= 0.00088391 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05294 0.00057 0.00017 0.00100 0.00116 2.05411 R2 2.05812 0.00066 0.00014 0.00136 0.00150 2.05962 R3 2.05498 0.00066 0.00015 0.00131 0.00147 2.05645 R4 2.85227 0.00096 -0.00002 0.00296 0.00294 2.85521 R5 2.05323 0.00097 0.00015 0.00208 0.00223 2.05546 R6 2.89791 0.00101 -0.00027 0.00411 0.00384 2.90175 R7 2.75629 -0.00015 0.00049 -0.00180 -0.00131 2.75497 R8 2.06754 0.00051 0.00011 0.00104 0.00115 2.06869 R9 2.87063 0.00109 -0.00030 0.00427 0.00397 2.87460 R10 2.68712 -0.00078 0.00007 -0.00190 -0.00183 2.68529 R11 2.05995 0.00102 0.00016 0.00225 0.00241 2.06237 R12 2.05771 0.00065 0.00023 0.00107 0.00130 2.05901 R13 2.87505 0.00088 0.00001 0.00275 0.00276 2.87781 R14 2.05969 0.00070 0.00018 0.00134 0.00152 2.06122 R15 2.05842 0.00063 0.00012 0.00132 0.00144 2.05986 R16 2.05626 0.00064 0.00017 0.00119 0.00137 2.05763 R17 2.45601 0.00102 0.00091 -0.00115 -0.00024 2.45577 R18 2.70364 -0.00158 0.00139 -0.00797 -0.00658 2.69706 R19 1.81415 0.00208 0.00034 0.00261 0.00295 1.81710 A1 1.89126 -0.00010 0.00013 -0.00097 -0.00084 1.89042 A2 1.90248 -0.00005 0.00014 -0.00090 -0.00075 1.90173 A3 1.91406 -0.00004 -0.00017 0.00020 0.00003 1.91409 A4 1.90090 -0.00014 0.00005 -0.00077 -0.00072 1.90018 A5 1.93425 0.00023 0.00005 0.00121 0.00126 1.93551 A6 1.92036 0.00010 -0.00020 0.00115 0.00095 1.92131 A7 1.95386 -0.00002 0.00034 -0.00111 -0.00077 1.95309 A8 1.98636 0.00007 0.00013 -0.00048 -0.00034 1.98602 A9 1.86896 -0.00015 -0.00024 -0.00057 -0.00081 1.86816 A10 1.93353 -0.00002 0.00023 -0.00033 -0.00009 1.93344 A11 1.85109 0.00011 0.00010 0.00114 0.00124 1.85232 A12 1.86114 0.00000 -0.00065 0.00162 0.00097 1.86210 A13 1.87899 0.00015 0.00062 0.00122 0.00185 1.88084 A14 1.98217 -0.00013 -0.00024 -0.00052 -0.00076 1.98141 A15 1.93388 -0.00009 -0.00056 -0.00079 -0.00135 1.93253 A16 1.91471 0.00016 0.00081 0.00095 0.00177 1.91648 A17 1.76857 -0.00005 -0.00026 0.00050 0.00025 1.76881 A18 1.97120 -0.00002 -0.00030 -0.00107 -0.00137 1.96983 A19 1.89513 0.00013 -0.00002 0.00227 0.00225 1.89738 A20 1.88962 -0.00014 -0.00020 -0.00093 -0.00112 1.88850 A21 1.96889 0.00012 -0.00021 0.00154 0.00133 1.97021 A22 1.85503 -0.00006 0.00039 -0.00275 -0.00236 1.85268 A23 1.93100 -0.00008 -0.00004 0.00056 0.00052 1.93152 A24 1.92016 0.00001 0.00010 -0.00095 -0.00084 1.91931 A25 1.93742 0.00012 0.00005 0.00049 0.00054 1.93797 A26 1.94497 0.00030 -0.00006 0.00194 0.00188 1.94685 A27 1.93450 -0.00008 -0.00031 0.00049 0.00018 1.93468 A28 1.87648 -0.00023 0.00022 -0.00194 -0.00172 1.87475 A29 1.88242 -0.00004 0.00004 -0.00046 -0.00042 1.88200 A30 1.88551 -0.00010 0.00009 -0.00070 -0.00061 1.88490 A31 1.97698 -0.00041 -0.00148 0.00297 0.00149 1.97847 A32 1.89794 -0.00203 -0.00226 -0.00056 -0.00282 1.89511 A33 1.77092 -0.00035 -0.00245 0.00532 0.00287 1.77379 D1 -1.09356 0.00003 -0.00048 0.00417 0.00368 -1.08988 D2 1.11569 0.00004 0.00024 0.00238 0.00262 1.11831 D3 -3.11536 -0.00001 -0.00064 0.00373 0.00309 -3.11227 D4 3.10232 0.00003 -0.00057 0.00448 0.00391 3.10623 D5 -0.97161 0.00005 0.00016 0.00270 0.00285 -0.96875 D6 1.08053 0.00000 -0.00073 0.00405 0.00332 1.08385 D7 0.99893 0.00000 -0.00053 0.00390 0.00337 1.00230 D8 -3.07500 0.00002 0.00019 0.00212 0.00231 -3.07269 D9 -1.02286 -0.00003 -0.00069 0.00347 0.00277 -1.02009 D10 1.13405 -0.00016 -0.00146 -0.00841 -0.00986 1.12419 D11 -3.02569 0.00007 -0.00013 -0.00667 -0.00680 -3.03250 D12 -0.78529 -0.00014 -0.00121 -0.00925 -0.01047 -0.79575 D13 -2.92928 -0.00015 -0.00069 -0.01058 -0.01126 -2.94054 D14 -0.80584 0.00008 0.00064 -0.00884 -0.00820 -0.81404 D15 1.43457 -0.00013 -0.00044 -0.01142 -0.01187 1.42271 D16 -0.92260 -0.00002 -0.00081 -0.00850 -0.00931 -0.93191 D17 1.20084 0.00021 0.00051 -0.00676 -0.00625 1.19459 D18 -2.84194 0.00000 -0.00057 -0.00934 -0.00991 -2.85185 D19 2.34807 0.00009 -0.00104 0.01760 0.01655 2.36463 D20 0.25902 0.00014 -0.00137 0.01858 0.01722 0.27624 D21 -1.80263 0.00010 -0.00137 0.01761 0.01624 -1.78639 D22 1.07732 -0.00022 0.00167 -0.01106 -0.00939 1.06793 D23 -0.92970 -0.00014 0.00132 -0.00852 -0.00720 -0.93690 D24 -3.05893 -0.00014 0.00146 -0.00767 -0.00621 -3.06514 D25 -3.10245 0.00001 0.00289 -0.00916 -0.00627 -3.10872 D26 1.17371 0.00008 0.00255 -0.00663 -0.00408 1.16963 D27 -0.95552 0.00009 0.00269 -0.00578 -0.00308 -0.95860 D28 -1.14378 0.00004 0.00290 -0.00857 -0.00567 -1.14945 D29 3.13239 0.00012 0.00256 -0.00603 -0.00348 3.12891 D30 1.00316 0.00012 0.00270 -0.00519 -0.00248 1.00067 D31 -1.08109 0.00002 0.00029 -0.00614 -0.00585 -1.08694 D32 -3.07114 -0.00009 -0.00008 -0.00747 -0.00755 -3.07869 D33 1.16524 -0.00025 -0.00075 -0.00841 -0.00916 1.15608 D34 1.06115 -0.00010 0.00017 -0.00556 -0.00539 1.05576 D35 -1.02991 -0.00010 -0.00010 -0.00474 -0.00484 -1.03475 D36 -3.13043 -0.00012 0.00004 -0.00549 -0.00545 -3.13588 D37 -3.09522 0.00010 -0.00003 -0.00113 -0.00116 -3.09638 D38 1.09691 0.00010 -0.00030 -0.00031 -0.00060 1.09630 D39 -1.00362 0.00008 -0.00016 -0.00106 -0.00122 -1.00483 D40 -1.05078 -0.00002 0.00049 -0.00474 -0.00425 -1.05503 D41 3.14135 -0.00002 0.00022 -0.00392 -0.00370 3.13765 D42 1.04082 -0.00004 0.00036 -0.00467 -0.00431 1.03651 D43 -1.94030 0.00048 -0.00394 0.10789 0.10395 -1.83635 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.174293 0.001800 NO RMS Displacement 0.021733 0.001200 NO Predicted change in Energy=-5.984341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.050347 2.474468 -0.187810 2 6 0 1.642383 1.610635 -0.479064 3 1 0 1.668130 1.564401 -1.567682 4 1 0 2.657626 1.736393 -0.107980 5 6 0 1.030262 0.356179 0.099290 6 1 0 1.028658 0.369673 1.186906 7 6 0 -0.371726 0.043905 -0.443667 8 1 0 -0.276885 -0.162156 -1.514613 9 6 0 -1.043565 -1.131512 0.249869 10 1 0 -1.159394 -0.893675 1.308678 11 1 0 -0.368440 -1.985450 0.203147 12 6 0 -2.386395 -1.495701 -0.369247 13 1 0 -2.270949 -1.778666 -1.416308 14 1 0 -3.084254 -0.659161 -0.332406 15 1 0 -2.839847 -2.335423 0.155006 16 8 0 1.887721 -0.756500 -0.290700 17 8 0 2.126870 -1.587341 0.679512 18 8 0 -1.178837 1.213386 -0.454414 19 8 0 -1.332632 1.672193 0.888271 20 1 0 -2.237360 1.409303 1.080536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086987 0.000000 3 H 1.764631 1.089903 0.000000 4 H 1.770443 1.088226 1.771838 0.000000 5 C 2.137751 1.510909 2.155336 2.143890 0.000000 6 H 2.514056 2.166126 3.069862 2.489616 1.087701 7 C 2.827612 2.551967 2.781426 3.486284 1.535542 8 H 3.236315 2.810470 2.601327 3.767553 2.140558 9 C 4.192746 3.907049 4.233761 4.695929 2.556688 10 H 4.297304 4.161435 4.723397 4.847042 2.796309 11 H 4.696454 4.176201 4.459249 4.806869 2.729538 12 C 5.254175 5.088461 5.219162 5.996402 3.914400 13 H 5.534380 5.261174 5.168690 6.193400 4.213382 14 H 5.189938 5.245434 5.390296 6.225610 4.259872 15 H 6.195659 6.005315 6.204687 6.846244 4.714400 16 O 3.339302 2.387258 2.658098 2.615465 1.457870 17 O 4.290623 3.435706 3.897923 3.456741 2.305748 18 O 2.575008 2.849157 3.076979 3.887415 2.433416 19 O 2.734993 3.274768 3.879162 4.113246 2.817384 20 H 3.681345 4.186322 4.721226 5.047816 3.570612 6 7 8 9 10 6 H 0.000000 7 C 2.173930 0.000000 8 H 3.047210 1.094706 0.000000 9 C 2.725014 1.521172 2.154262 0.000000 10 H 2.529515 2.137800 3.047116 1.091357 0.000000 11 H 2.909686 2.129944 2.506687 1.089581 1.743497 12 C 4.190921 2.536694 2.745949 1.522870 2.164117 13 H 4.720116 2.806215 2.568863 2.168277 3.073160 14 H 4.503649 2.804369 3.086413 2.174068 2.540323 15 H 4.831946 3.480120 3.752265 2.164493 2.496702 16 O 2.046846 2.401906 2.556702 3.004212 3.444088 17 O 2.300744 3.188335 3.552938 3.231722 3.417097 18 O 2.877294 1.420996 1.956951 2.452114 2.747468 19 O 2.713196 2.312730 3.202076 2.889962 2.605846 20 H 3.429143 2.769133 3.612167 2.927609 2.552992 11 12 13 14 15 11 H 0.000000 12 C 2.153980 0.000000 13 H 2.506976 1.090749 0.000000 14 H 3.069446 1.090029 1.757726 0.000000 15 H 2.496528 1.088850 1.761435 1.762714 0.000000 16 O 2.616194 4.338278 4.427906 4.973103 5.004154 17 O 2.571378 4.634420 4.875436 5.388998 5.050051 18 O 3.364771 2.967256 3.327210 2.674309 3.965400 19 O 3.844141 3.567538 4.254404 3.161240 4.344003 20 H 3.973289 3.250097 4.049507 2.644272 3.904173 16 17 18 19 20 16 O 0.000000 17 O 1.299539 0.000000 18 O 3.648429 4.478567 0.000000 19 O 4.202285 4.757762 1.427221 0.000000 20 H 4.856675 5.309162 1.874814 0.961567 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.068689 2.468400 -0.128310 2 6 0 1.655141 1.609470 -0.444308 3 1 0 1.674766 1.590333 -1.533867 4 1 0 2.672952 1.721369 -0.075831 5 6 0 1.040382 0.343710 0.105939 6 1 0 1.044743 0.330035 1.193545 7 6 0 -0.365958 0.051383 -0.436868 8 1 0 -0.277882 -0.128281 -1.513132 9 6 0 -1.039442 -1.137973 0.230827 10 1 0 -1.148424 -0.926147 1.295868 11 1 0 -0.368531 -1.993493 0.159066 12 6 0 -2.387279 -1.480562 -0.389737 13 1 0 -2.278824 -1.737794 -1.444157 14 1 0 -3.081058 -0.642086 -0.328162 15 1 0 -2.841752 -2.331080 0.115899 16 8 0 1.890567 -0.762708 -0.316446 17 8 0 2.131139 -1.618592 0.631388 18 8 0 -1.167708 1.224371 -0.413951 19 8 0 -1.312094 1.650174 0.940598 20 1 0 -2.216970 1.386617 1.131252 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9386055 1.2749276 0.8864267 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 507.0499316082 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 = 507.0374814532 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002600 0.000451 0.004376 Ang= -0.59 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862245052 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000127402 0.000095041 0.000078593 2 6 -0.000085228 -0.000195106 -0.000176584 3 1 0.000012787 0.000008260 -0.000139478 4 1 0.000129296 -0.000032410 0.000061751 5 6 -0.000049708 -0.000418471 0.000571529 6 1 -0.000073310 0.000143585 0.000137650 7 6 0.000227434 -0.000253423 -0.000559795 8 1 -0.000009616 -0.000150922 -0.000036051 9 6 0.000010977 0.000026173 -0.000148000 10 1 0.000080930 -0.000149576 0.000251908 11 1 0.000089057 -0.000109024 0.000048499 12 6 0.000187687 0.000140708 0.000050509 13 1 -0.000001198 0.000036192 -0.000144636 14 1 -0.000227690 0.000128241 -0.000109866 15 1 0.000015826 -0.000113786 0.000135491 16 8 0.000228577 0.000889708 -0.001455600 17 8 -0.000107106 -0.000567992 0.001045183 18 8 0.000025729 0.000209943 0.000282265 19 8 0.000538084 0.000268733 -0.000214051 20 1 -0.000865127 0.000044126 0.000320681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455600 RMS 0.000347735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001123087 RMS 0.000240554 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.49D-05 DEPred=-5.98D-05 R= 7.50D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4644D-01 Trust test= 7.50D-01 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00322 0.00339 0.00491 0.00590 Eigenvalues --- 0.00729 0.01224 0.03448 0.03764 0.03909 Eigenvalues --- 0.04563 0.04753 0.05099 0.05431 0.05501 Eigenvalues --- 0.05691 0.05809 0.07699 0.07739 0.08390 Eigenvalues --- 0.12215 0.14851 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16141 0.16626 0.17714 Eigenvalues --- 0.19058 0.20497 0.21942 0.24779 0.26786 Eigenvalues --- 0.28390 0.29213 0.29897 0.31626 0.33736 Eigenvalues --- 0.33997 0.34076 0.34110 0.34144 0.34158 Eigenvalues --- 0.34232 0.34373 0.34480 0.34721 0.35691 Eigenvalues --- 0.36507 0.44520 0.52491 0.59901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03874767D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78642 0.21358 Iteration 1 RMS(Cart)= 0.00835113 RMS(Int)= 0.00012375 Iteration 2 RMS(Cart)= 0.00011972 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05411 0.00017 -0.00025 0.00078 0.00053 2.05464 R2 2.05962 0.00014 -0.00032 0.00086 0.00054 2.06015 R3 2.05645 0.00014 -0.00031 0.00083 0.00052 2.05697 R4 2.85521 -0.00006 -0.00063 0.00086 0.00023 2.85543 R5 2.05546 0.00014 -0.00048 0.00119 0.00071 2.05617 R6 2.90175 -0.00004 -0.00082 0.00117 0.00035 2.90210 R7 2.75497 -0.00006 0.00028 -0.00081 -0.00053 2.75444 R8 2.06869 0.00006 -0.00025 0.00055 0.00031 2.06900 R9 2.87460 0.00000 -0.00085 0.00135 0.00050 2.87510 R10 2.68529 0.00060 0.00039 0.00011 0.00050 2.68580 R11 2.06237 0.00020 -0.00051 0.00138 0.00087 2.06323 R12 2.05901 0.00014 -0.00028 0.00080 0.00052 2.05953 R13 2.87781 0.00000 -0.00059 0.00095 0.00036 2.87816 R14 2.06122 0.00013 -0.00033 0.00085 0.00052 2.06174 R15 2.05986 0.00024 -0.00031 0.00105 0.00074 2.06059 R16 2.05763 0.00015 -0.00029 0.00081 0.00052 2.05815 R17 2.45577 0.00112 0.00005 0.00116 0.00121 2.45698 R18 2.69706 0.00024 0.00141 -0.00238 -0.00097 2.69609 R19 1.81710 0.00087 -0.00063 0.00232 0.00169 1.81879 A1 1.89042 0.00002 0.00018 -0.00014 0.00004 1.89046 A2 1.90173 0.00006 0.00016 -0.00005 0.00011 1.90183 A3 1.91409 -0.00008 -0.00001 -0.00046 -0.00047 1.91362 A4 1.90018 0.00001 0.00015 -0.00016 0.00000 1.90018 A5 1.93551 0.00005 -0.00027 0.00078 0.00051 1.93602 A6 1.92131 -0.00006 -0.00020 0.00002 -0.00019 1.92113 A7 1.95309 0.00009 0.00016 -0.00008 0.00009 1.95318 A8 1.98602 -0.00016 0.00007 -0.00121 -0.00114 1.98488 A9 1.86816 -0.00014 0.00017 -0.00123 -0.00106 1.86710 A10 1.93344 -0.00001 0.00002 -0.00003 -0.00002 1.93342 A11 1.85232 0.00006 -0.00026 0.00195 0.00169 1.85401 A12 1.86210 0.00018 -0.00021 0.00084 0.00064 1.86274 A13 1.88084 0.00012 -0.00039 0.00160 0.00120 1.88204 A14 1.98141 -0.00006 0.00016 -0.00092 -0.00075 1.98066 A15 1.93253 -0.00018 0.00029 -0.00149 -0.00120 1.93132 A16 1.91648 -0.00011 -0.00038 0.00029 -0.00008 1.91640 A17 1.76881 0.00002 -0.00005 0.00074 0.00069 1.76950 A18 1.96983 0.00022 0.00029 0.00009 0.00038 1.97021 A19 1.89738 0.00016 -0.00048 0.00203 0.00155 1.89892 A20 1.88850 0.00004 0.00024 -0.00067 -0.00043 1.88806 A21 1.97021 -0.00023 -0.00028 -0.00018 -0.00046 1.96975 A22 1.85268 -0.00011 0.00050 -0.00177 -0.00126 1.85141 A23 1.93152 0.00005 -0.00011 0.00065 0.00054 1.93207 A24 1.91931 0.00009 0.00018 -0.00017 0.00001 1.91932 A25 1.93797 -0.00001 -0.00012 0.00007 -0.00005 1.93792 A26 1.94685 0.00022 -0.00040 0.00179 0.00139 1.94824 A27 1.93468 -0.00017 -0.00004 -0.00076 -0.00080 1.93388 A28 1.87475 -0.00012 0.00037 -0.00121 -0.00085 1.87391 A29 1.88200 0.00008 0.00009 0.00011 0.00020 1.88219 A30 1.88490 0.00000 0.00013 -0.00005 0.00008 1.88498 A31 1.97847 -0.00095 -0.00032 -0.00270 -0.00301 1.97546 A32 1.89511 0.00100 0.00060 0.00109 0.00169 1.89680 A33 1.77379 0.00044 -0.00061 0.00255 0.00193 1.77573 D1 -1.08988 0.00005 -0.00079 0.00281 0.00202 -1.08786 D2 1.11831 -0.00003 -0.00056 0.00169 0.00113 1.11945 D3 -3.11227 0.00002 -0.00066 0.00123 0.00057 -3.11170 D4 3.10623 0.00004 -0.00084 0.00278 0.00195 3.10818 D5 -0.96875 -0.00004 -0.00061 0.00167 0.00106 -0.96770 D6 1.08385 0.00001 -0.00071 0.00120 0.00050 1.08434 D7 1.00230 0.00003 -0.00072 0.00246 0.00174 1.00404 D8 -3.07269 -0.00004 -0.00049 0.00135 0.00085 -3.07184 D9 -1.02009 0.00000 -0.00059 0.00088 0.00029 -1.01980 D10 1.12419 -0.00002 0.00211 -0.00552 -0.00341 1.12078 D11 -3.03250 -0.00011 0.00145 -0.00460 -0.00315 -3.03565 D12 -0.79575 -0.00001 0.00224 -0.00650 -0.00426 -0.80002 D13 -2.94054 -0.00004 0.00241 -0.00663 -0.00422 -2.94476 D14 -0.81404 -0.00013 0.00175 -0.00571 -0.00396 -0.81800 D15 1.42271 -0.00003 0.00253 -0.00761 -0.00508 1.41763 D16 -0.93191 0.00013 0.00199 -0.00386 -0.00187 -0.93378 D17 1.19459 0.00004 0.00133 -0.00295 -0.00161 1.19298 D18 -2.85185 0.00013 0.00212 -0.00485 -0.00273 -2.85458 D19 2.36463 0.00016 -0.00354 0.01754 0.01400 2.37863 D20 0.27624 0.00011 -0.00368 0.01724 0.01356 0.28980 D21 -1.78639 0.00000 -0.00347 0.01590 0.01243 -1.77396 D22 1.06793 -0.00010 0.00201 -0.01132 -0.00932 1.05861 D23 -0.93690 -0.00008 0.00154 -0.00994 -0.00840 -0.94531 D24 -3.06514 -0.00007 0.00133 -0.00914 -0.00781 -3.07295 D25 -3.10872 -0.00006 0.00134 -0.00968 -0.00834 -3.11706 D26 1.16963 -0.00004 0.00087 -0.00830 -0.00743 1.16220 D27 -0.95860 -0.00004 0.00066 -0.00749 -0.00684 -0.96544 D28 -1.14945 0.00002 0.00121 -0.00854 -0.00733 -1.15678 D29 3.12891 0.00004 0.00074 -0.00717 -0.00642 3.12248 D30 1.00067 0.00005 0.00053 -0.00636 -0.00583 0.99484 D31 -1.08694 0.00006 0.00125 -0.00133 -0.00008 -1.08702 D32 -3.07869 -0.00002 0.00161 -0.00295 -0.00133 -3.08002 D33 1.15608 0.00000 0.00196 -0.00376 -0.00180 1.15428 D34 1.05576 -0.00004 0.00115 -0.00318 -0.00203 1.05374 D35 -1.03475 -0.00003 0.00103 -0.00288 -0.00185 -1.03659 D36 -3.13588 -0.00006 0.00116 -0.00350 -0.00234 -3.13822 D37 -3.09638 0.00005 0.00025 -0.00020 0.00005 -3.09633 D38 1.09630 0.00005 0.00013 0.00010 0.00023 1.09653 D39 -1.00483 0.00002 0.00026 -0.00052 -0.00026 -1.00510 D40 -1.05503 0.00000 0.00091 -0.00207 -0.00116 -1.05619 D41 3.13765 0.00001 0.00079 -0.00178 -0.00099 3.13666 D42 1.03651 -0.00002 0.00092 -0.00240 -0.00148 1.03504 D43 -1.83635 -0.00038 -0.02220 -0.01518 -0.03738 -1.87373 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.047571 0.001800 NO RMS Displacement 0.008343 0.001200 NO Predicted change in Energy=-1.652508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.048679 2.474123 -0.189003 2 6 0 1.642251 1.610683 -0.479347 3 1 0 1.668536 1.563493 -1.568195 4 1 0 2.657425 1.738142 -0.107850 5 6 0 1.031466 0.356176 0.100626 6 1 0 1.027796 0.371920 1.188583 7 6 0 -0.369518 0.042064 -0.444381 8 1 0 -0.274469 -0.162130 -1.515833 9 6 0 -1.039073 -1.136026 0.247408 10 1 0 -1.148239 -0.905059 1.308915 11 1 0 -0.364989 -1.990631 0.192227 12 6 0 -2.385773 -1.495280 -0.366632 13 1 0 -2.276328 -1.771363 -1.416459 14 1 0 -3.084112 -0.659060 -0.321090 15 1 0 -2.836100 -2.338661 0.155004 16 8 0 1.891485 -0.754719 -0.287756 17 8 0 2.116471 -1.591177 0.681877 18 8 0 -1.178139 1.210849 -0.452165 19 8 0 -1.334659 1.667130 0.890520 20 1 0 -2.250995 1.434476 1.070879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087269 0.000000 3 H 1.765118 1.090187 0.000000 4 H 1.770965 1.088501 1.772290 0.000000 5 C 2.137728 1.511031 2.156023 2.144069 0.000000 6 H 2.513451 2.166583 3.070866 2.490581 1.088077 7 C 2.826909 2.551275 2.780534 3.486018 1.535727 8 H 3.234351 2.809089 2.599188 3.766888 2.141739 9 C 4.193130 3.906671 4.232607 4.695865 2.556432 10 H 4.299893 4.160970 4.722894 4.845287 2.793168 11 H 4.698705 4.177258 4.457141 4.809239 2.732395 12 C 5.251968 5.087699 5.218933 5.996318 3.914555 13 H 5.530504 5.260387 5.167807 6.194433 4.215385 14 H 5.187895 5.245501 5.392835 6.225536 4.259875 15 H 6.194574 6.004610 6.203867 6.846037 4.714146 16 O 3.338487 2.386201 2.657694 2.614075 1.457587 17 O 4.292468 3.438784 3.900694 3.464198 2.303752 18 O 2.573681 2.848720 3.077895 3.886919 2.432776 19 O 2.738048 3.277455 3.882679 4.115643 2.817993 20 H 3.681850 4.194236 4.726952 5.057094 3.588687 6 7 8 9 10 6 H 0.000000 7 C 2.174364 0.000000 8 H 3.048765 1.094869 0.000000 9 C 2.726106 1.521437 2.154556 0.000000 10 H 2.525922 2.139508 3.048708 1.091815 0.000000 11 H 2.917914 2.130056 2.503813 1.089856 1.743256 12 C 4.190176 2.536681 2.748737 1.523059 2.165020 13 H 4.721984 2.805241 2.570398 2.168618 3.074204 14 H 4.499980 2.806385 3.093290 2.175516 2.542644 15 H 4.831689 3.480106 3.753790 2.164295 2.497118 16 O 2.048133 2.402401 2.559432 3.003326 3.436841 17 O 2.301242 3.180578 3.548055 3.217667 3.394446 18 O 2.874370 1.421263 1.957826 2.452869 2.753064 19 O 2.710646 2.313935 3.203237 2.891133 2.612655 20 H 3.448674 2.788329 3.625863 2.958773 2.597336 11 12 13 14 15 11 H 0.000000 12 C 2.154360 0.000000 13 H 2.507821 1.091026 0.000000 14 H 3.070864 1.090420 1.757716 0.000000 15 H 2.495776 1.089124 1.762007 1.763303 0.000000 16 O 2.617161 4.341611 4.436011 4.976628 5.005493 17 O 2.560656 4.623718 4.871566 5.377811 5.036296 18 O 3.365402 2.964596 3.321065 2.673289 3.964406 19 O 3.847999 3.561757 4.246425 3.152737 4.340700 20 H 4.007544 3.266202 4.057696 2.648501 3.926543 16 17 18 19 20 16 O 0.000000 17 O 1.300180 0.000000 18 O 3.648710 4.471226 0.000000 19 O 4.202582 4.750831 1.426707 0.000000 20 H 4.878381 5.327350 1.876351 0.962460 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.068601 2.468933 -0.128669 2 6 0 1.656237 1.610222 -0.444033 3 1 0 1.676773 1.590736 -1.533852 4 1 0 2.673921 1.723045 -0.074673 5 6 0 1.041935 0.344390 0.106891 6 1 0 1.043847 0.332349 1.194900 7 6 0 -0.363389 0.051349 -0.438682 8 1 0 -0.274812 -0.125877 -1.515475 9 6 0 -1.035501 -1.140653 0.226275 10 1 0 -1.138106 -0.936338 1.293883 11 1 0 -0.366119 -1.996946 0.145803 12 6 0 -2.387123 -1.477330 -0.389742 13 1 0 -2.284412 -1.727046 -1.446827 14 1 0 -3.080903 -0.639049 -0.319249 15 1 0 -2.839148 -2.331491 0.112526 16 8 0 1.894240 -0.760526 -0.314174 17 8 0 2.119811 -1.622606 0.632612 18 8 0 -1.166002 1.224000 -0.412437 19 8 0 -1.313376 1.646606 0.942251 20 1 0 -2.229976 1.414026 1.121363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9382472 1.2767500 0.8872470 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 507.0859382897 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 = 507.0735016793 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000431 0.000390 0.000267 Ang= -0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862261830 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004759 -0.000024883 0.000006444 2 6 -0.000015197 0.000005462 -0.000090818 3 1 -0.000002006 -0.000016842 0.000057967 4 1 -0.000030358 -0.000015927 -0.000010934 5 6 -0.000087992 -0.000106612 -0.000011414 6 1 -0.000020080 0.000032258 -0.000155020 7 6 -0.000036027 -0.000279041 0.000273078 8 1 -0.000027162 0.000011445 0.000113243 9 6 -0.000044363 0.000023026 0.000020376 10 1 -0.000001788 0.000019095 -0.000160493 11 1 -0.000072551 -0.000002788 -0.000051843 12 6 0.000088474 0.000062500 0.000017572 13 1 -0.000001801 0.000023315 0.000015514 14 1 0.000027170 -0.000039079 0.000001765 15 1 0.000035103 0.000023850 0.000005320 16 8 0.000156600 0.000622552 -0.000459935 17 8 0.000087486 -0.000550793 0.000534246 18 8 -0.000171162 0.000121551 -0.000461242 19 8 -0.000014672 0.000145697 0.000533221 20 1 0.000125567 -0.000054786 -0.000177047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622552 RMS 0.000187660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767249 RMS 0.000120586 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-05 DEPred=-1.65D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 8.4853D-01 1.5428D-01 Trust test= 1.02D+00 RLast= 5.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00224 0.00288 0.00329 0.00489 0.00549 Eigenvalues --- 0.00715 0.01227 0.03459 0.03740 0.03939 Eigenvalues --- 0.04614 0.04832 0.05172 0.05428 0.05505 Eigenvalues --- 0.05691 0.05812 0.07674 0.07722 0.08384 Eigenvalues --- 0.12278 0.15146 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16068 0.16201 0.17019 0.17616 Eigenvalues --- 0.19007 0.20634 0.21943 0.26261 0.27794 Eigenvalues --- 0.29172 0.29866 0.30084 0.31838 0.33718 Eigenvalues --- 0.34002 0.34073 0.34124 0.34157 0.34172 Eigenvalues --- 0.34270 0.34413 0.34484 0.35384 0.36674 Eigenvalues --- 0.37507 0.44486 0.53426 0.58958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.53373245D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04280 -0.01501 -0.02778 Iteration 1 RMS(Cart)= 0.00433398 RMS(Int)= 0.00001687 Iteration 2 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 -0.00002 0.00006 0.00010 0.00015 2.05479 R2 2.06015 -0.00006 0.00006 -0.00001 0.00006 2.06021 R3 2.05697 -0.00003 0.00006 0.00006 0.00012 2.05709 R4 2.85543 -0.00005 0.00009 0.00000 0.00009 2.85553 R5 2.05617 -0.00015 0.00009 -0.00025 -0.00015 2.05601 R6 2.90210 0.00003 0.00012 0.00034 0.00047 2.90257 R7 2.75444 0.00007 -0.00006 0.00007 0.00001 2.75445 R8 2.06900 -0.00012 0.00005 -0.00025 -0.00020 2.06880 R9 2.87510 -0.00017 0.00013 -0.00030 -0.00017 2.87493 R10 2.68580 0.00021 -0.00003 0.00069 0.00066 2.68646 R11 2.06323 -0.00015 0.00010 -0.00020 -0.00009 2.06314 R12 2.05953 -0.00004 0.00006 0.00003 0.00009 2.05962 R13 2.87816 -0.00016 0.00009 -0.00039 -0.00030 2.87787 R14 2.06174 -0.00002 0.00006 0.00010 0.00016 2.06190 R15 2.06059 -0.00005 0.00007 0.00007 0.00015 2.06074 R16 2.05815 -0.00003 0.00006 0.00007 0.00013 2.05828 R17 2.45698 0.00077 0.00005 0.00156 0.00160 2.45859 R18 2.69609 0.00035 -0.00022 0.00062 0.00040 2.69648 R19 1.81879 -0.00014 0.00015 0.00021 0.00036 1.81915 A1 1.89046 0.00002 -0.00002 0.00013 0.00011 1.89057 A2 1.90183 0.00001 -0.00002 0.00008 0.00007 1.90190 A3 1.91362 -0.00001 -0.00002 -0.00016 -0.00018 1.91344 A4 1.90018 0.00001 -0.00002 0.00000 -0.00002 1.90016 A5 1.93602 -0.00002 0.00006 0.00002 0.00007 1.93610 A6 1.92113 -0.00001 0.00002 -0.00007 -0.00005 1.92107 A7 1.95318 0.00009 -0.00002 -0.00025 -0.00026 1.95292 A8 1.98488 -0.00014 -0.00006 -0.00103 -0.00108 1.98379 A9 1.86710 -0.00014 -0.00007 -0.00083 -0.00090 1.86620 A10 1.93342 -0.00004 0.00000 -0.00059 -0.00059 1.93282 A11 1.85401 -0.00004 0.00011 0.00052 0.00062 1.85463 A12 1.86274 0.00029 0.00005 0.00243 0.00248 1.86522 A13 1.88204 -0.00002 0.00010 0.00021 0.00031 1.88236 A14 1.98066 0.00021 -0.00005 0.00110 0.00104 1.98170 A15 1.93132 -0.00015 -0.00009 -0.00094 -0.00103 1.93030 A16 1.91640 -0.00008 0.00005 -0.00055 -0.00050 1.91589 A17 1.76950 0.00003 0.00004 -0.00023 -0.00019 1.76931 A18 1.97021 0.00000 -0.00002 0.00025 0.00023 1.97044 A19 1.89892 -0.00001 0.00013 0.00024 0.00036 1.89929 A20 1.88806 0.00004 -0.00005 0.00026 0.00021 1.88827 A21 1.96975 -0.00005 0.00002 -0.00042 -0.00041 1.96934 A22 1.85141 0.00002 -0.00012 0.00022 0.00010 1.85152 A23 1.93207 0.00002 0.00004 0.00008 0.00012 1.93218 A24 1.91932 -0.00003 -0.00002 -0.00033 -0.00035 1.91897 A25 1.93792 0.00000 0.00001 0.00005 0.00006 1.93798 A26 1.94824 0.00001 0.00011 0.00043 0.00055 1.94879 A27 1.93388 -0.00004 -0.00003 -0.00044 -0.00047 1.93341 A28 1.87391 0.00000 -0.00008 -0.00027 -0.00035 1.87356 A29 1.88219 0.00002 0.00000 0.00020 0.00020 1.88239 A30 1.88498 0.00001 -0.00001 0.00002 0.00001 1.88499 A31 1.97546 0.00007 -0.00009 -0.00020 -0.00029 1.97517 A32 1.89680 -0.00021 -0.00001 -0.00015 -0.00016 1.89665 A33 1.77573 -0.00031 0.00016 -0.00115 -0.00099 1.77474 D1 -1.08786 0.00001 0.00019 0.00123 0.00141 -1.08645 D2 1.11945 -0.00009 0.00012 -0.00064 -0.00051 1.11893 D3 -3.11170 0.00009 0.00011 0.00123 0.00134 -3.11036 D4 3.10818 0.00000 0.00019 0.00116 0.00135 3.10953 D5 -0.96770 -0.00010 0.00012 -0.00071 -0.00058 -0.96828 D6 1.08434 0.00009 0.00011 0.00116 0.00127 1.08562 D7 1.00404 0.00001 0.00017 0.00118 0.00135 1.00539 D8 -3.07184 -0.00009 0.00010 -0.00068 -0.00058 -3.07241 D9 -1.01980 0.00009 0.00009 0.00119 0.00128 -1.01852 D10 1.12078 -0.00003 -0.00042 -0.00033 -0.00076 1.12002 D11 -3.03565 -0.00002 -0.00032 -0.00017 -0.00049 -3.03614 D12 -0.80002 0.00002 -0.00047 0.00027 -0.00020 -0.80022 D13 -2.94476 -0.00006 -0.00049 -0.00199 -0.00248 -2.94725 D14 -0.81800 -0.00005 -0.00040 -0.00182 -0.00222 -0.82022 D15 1.41763 -0.00001 -0.00055 -0.00138 -0.00193 1.41570 D16 -0.93378 0.00003 -0.00034 -0.00032 -0.00066 -0.93444 D17 1.19298 0.00005 -0.00024 -0.00015 -0.00039 1.19259 D18 -2.85458 0.00008 -0.00039 0.00029 -0.00010 -2.85468 D19 2.37863 0.00009 0.00106 0.01213 0.01319 2.39182 D20 0.28980 0.00008 0.00106 0.01258 0.01364 0.30343 D21 -1.77396 0.00000 0.00098 0.01180 0.01279 -1.76117 D22 1.05861 -0.00002 -0.00066 -0.00539 -0.00605 1.05257 D23 -0.94531 -0.00007 -0.00056 -0.00591 -0.00647 -0.95178 D24 -3.07295 -0.00003 -0.00051 -0.00540 -0.00591 -3.07886 D25 -3.11706 0.00003 -0.00053 -0.00477 -0.00530 -3.12236 D26 1.16220 -0.00002 -0.00043 -0.00529 -0.00572 1.15648 D27 -0.96544 0.00002 -0.00038 -0.00478 -0.00516 -0.97060 D28 -1.15678 0.00002 -0.00047 -0.00524 -0.00572 -1.16250 D29 3.12248 -0.00003 -0.00037 -0.00576 -0.00614 3.11635 D30 0.99484 0.00000 -0.00032 -0.00526 -0.00558 0.98927 D31 -1.08702 -0.00007 -0.00017 -0.00065 -0.00082 -1.08784 D32 -3.08002 0.00000 -0.00027 -0.00041 -0.00068 -3.08070 D33 1.15428 0.00008 -0.00033 0.00025 -0.00008 1.15420 D34 1.05374 0.00001 -0.00024 -0.00190 -0.00214 1.05160 D35 -1.03659 0.00000 -0.00021 -0.00188 -0.00210 -1.03869 D36 -3.13822 0.00001 -0.00025 -0.00191 -0.00216 -3.14037 D37 -3.09633 -0.00002 -0.00003 -0.00183 -0.00186 -3.09819 D38 1.09653 -0.00003 -0.00001 -0.00182 -0.00183 1.09470 D39 -1.00510 -0.00002 -0.00005 -0.00184 -0.00189 -1.00698 D40 -1.05619 0.00000 -0.00017 -0.00172 -0.00188 -1.05808 D41 3.13666 0.00000 -0.00014 -0.00170 -0.00185 3.13482 D42 1.03504 0.00000 -0.00018 -0.00172 -0.00191 1.03313 D43 -1.87373 0.00005 0.00129 0.00362 0.00491 -1.86882 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.013924 0.001800 NO RMS Displacement 0.004330 0.001200 NO Predicted change in Energy=-3.741593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.045503 2.474207 -0.191857 2 6 0 1.641336 1.611543 -0.480167 3 1 0 1.668866 1.562455 -1.568932 4 1 0 2.655915 1.741814 -0.107830 5 6 0 1.032613 0.356776 0.101540 6 1 0 1.026698 0.375381 1.189360 7 6 0 -0.367637 0.040416 -0.444749 8 1 0 -0.271620 -0.164209 -1.515925 9 6 0 -1.037620 -1.137777 0.246254 10 1 0 -1.143251 -0.909434 1.308635 11 1 0 -0.365870 -1.993989 0.186770 12 6 0 -2.386648 -1.492299 -0.365027 13 1 0 -2.280988 -1.763995 -1.416473 14 1 0 -3.084031 -0.655502 -0.313934 15 1 0 -2.836212 -2.337365 0.154680 16 8 0 1.897130 -0.751949 -0.283049 17 8 0 2.110300 -1.594503 0.685112 18 8 0 -1.176717 1.209300 -0.454029 19 8 0 -1.335306 1.665729 0.888586 20 1 0 -2.250746 1.428351 1.068360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087350 0.000000 3 H 1.765278 1.090218 0.000000 4 H 1.771126 1.088566 1.772358 0.000000 5 C 2.137700 1.511081 2.156144 2.144126 0.000000 6 H 2.512605 2.166379 3.070781 2.490821 1.087995 7 C 2.825642 2.550620 2.779880 3.485704 1.535973 8 H 3.232524 2.808112 2.598012 3.766446 2.142112 9 C 4.192585 3.906821 4.232165 4.696767 2.557439 10 H 4.300133 4.160416 4.722142 4.844497 2.791908 11 H 4.701075 4.180136 4.457682 4.813958 2.736625 12 C 5.248125 5.086428 5.218055 5.996088 3.915113 13 H 5.525177 5.258854 5.166223 6.194857 4.216869 14 H 5.182956 5.243684 5.392994 6.223872 4.259587 15 H 6.191852 6.003778 6.202835 6.846318 4.714767 16 O 3.337913 2.385452 2.657455 2.612529 1.457591 17 O 4.296192 3.443332 3.904095 3.472385 2.304226 18 O 2.570406 2.846736 3.076536 3.884906 2.432405 19 O 2.736648 3.276708 3.882667 4.114423 2.817771 20 H 3.680655 4.192827 4.726166 5.055394 3.586566 6 7 8 9 10 6 H 0.000000 7 C 2.174094 0.000000 8 H 3.048828 1.094764 0.000000 9 C 2.727729 1.521349 2.154034 0.000000 10 H 2.524610 2.139661 3.048481 1.091765 0.000000 11 H 2.925465 2.130170 2.501228 1.089901 1.743319 12 C 4.189902 2.536135 2.749860 1.522901 2.164927 13 H 4.723143 2.803758 2.570362 2.168588 3.074237 14 H 4.496744 2.807172 3.097710 2.175822 2.542408 15 H 4.832352 3.479515 3.753753 2.163870 2.497341 16 O 2.048539 2.404819 2.562986 3.006955 3.435429 17 O 2.304106 3.176432 3.544552 3.211012 3.382853 18 O 2.872488 1.421614 1.957894 2.453266 2.756291 19 O 2.708232 2.314262 3.203400 2.891513 2.616255 20 H 3.444564 2.786030 3.623771 2.955088 2.597983 11 12 13 14 15 11 H 0.000000 12 C 2.153999 0.000000 13 H 2.508179 1.091111 0.000000 14 H 3.070936 1.090497 1.757620 0.000000 15 H 2.494299 1.089193 1.762258 1.763428 0.000000 16 O 2.623845 4.348056 4.445847 4.982190 5.010956 17 O 2.557217 4.619067 4.871222 5.372234 5.030029 18 O 3.365881 2.961501 3.314543 2.671135 3.962737 19 O 3.850439 3.556684 4.239176 3.145188 4.337753 20 H 4.005292 3.256265 4.045538 2.635819 3.918954 16 17 18 19 20 16 O 0.000000 17 O 1.301028 0.000000 18 O 3.650242 4.468047 0.000000 19 O 4.203157 4.747917 1.426917 0.000000 20 H 4.876975 5.320080 1.875950 0.962652 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.066310 2.469122 -0.127758 2 6 0 1.655656 1.611439 -0.443005 3 1 0 1.676867 1.592106 -1.532845 4 1 0 2.673004 1.725869 -0.073027 5 6 0 1.043098 0.344538 0.107541 6 1 0 1.043324 0.333307 1.195478 7 6 0 -0.361924 0.050984 -0.439225 8 1 0 -0.273009 -0.124686 -1.516138 9 6 0 -1.034702 -1.142038 0.223023 10 1 0 -1.133146 -0.942368 1.291850 11 1 0 -0.368135 -1.999969 0.136256 12 6 0 -2.389080 -1.472237 -0.390048 13 1 0 -2.290790 -1.715544 -1.449134 14 1 0 -3.081435 -0.633342 -0.312055 15 1 0 -2.840515 -2.328770 0.108848 16 8 0 1.899197 -0.757942 -0.312225 17 8 0 2.112978 -1.627911 0.631239 18 8 0 -1.164435 1.224105 -0.411840 19 8 0 -1.312993 1.644371 0.943667 20 1 0 -2.228746 1.407176 1.122082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9387722 1.2773127 0.8875171 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 507.0989278274 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 = 507.0864823772 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000684 0.000142 0.000302 Ang= -0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862266809 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059815 -0.000072761 -0.000024511 2 6 0.000042225 0.000044997 -0.000039418 3 1 -0.000005354 -0.000013278 0.000080244 4 1 -0.000069168 -0.000010415 -0.000031185 5 6 -0.000098808 -0.000049927 -0.000093053 6 1 0.000020551 -0.000015718 -0.000095024 7 6 0.000078791 -0.000177515 0.000205669 8 1 0.000006141 0.000018386 0.000039193 9 6 -0.000009059 0.000079290 0.000044737 10 1 -0.000013178 0.000011133 -0.000125983 11 1 -0.000040593 0.000064484 -0.000035023 12 6 -0.000034787 -0.000017380 -0.000019068 13 1 -0.000007998 0.000017629 0.000070962 14 1 0.000067459 -0.000076405 0.000014857 15 1 0.000022129 0.000056916 -0.000044245 16 8 0.000063634 0.000166458 0.000095511 17 8 -0.000057709 -0.000033411 -0.000019173 18 8 -0.000037418 -0.000041595 -0.000311814 19 8 -0.000279237 -0.000009297 0.000382315 20 1 0.000292566 0.000058409 -0.000094990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382315 RMS 0.000105147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310091 RMS 0.000063403 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.98D-06 DEPred=-3.74D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4853D-01 9.1546D-02 Trust test= 1.33D+00 RLast= 3.05D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00288 0.00338 0.00451 0.00498 Eigenvalues --- 0.00704 0.01230 0.03458 0.03828 0.04041 Eigenvalues --- 0.04629 0.04815 0.05205 0.05426 0.05508 Eigenvalues --- 0.05691 0.05815 0.07712 0.07719 0.08399 Eigenvalues --- 0.12279 0.15239 0.15993 0.16000 0.16001 Eigenvalues --- 0.16009 0.16085 0.16212 0.16620 0.17838 Eigenvalues --- 0.19514 0.20265 0.22247 0.25715 0.27755 Eigenvalues --- 0.29171 0.29553 0.29873 0.31824 0.33783 Eigenvalues --- 0.34000 0.34097 0.34122 0.34157 0.34176 Eigenvalues --- 0.34265 0.34412 0.34563 0.35523 0.36441 Eigenvalues --- 0.37510 0.44611 0.55785 0.65155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.21279258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49665 -0.41327 -0.06602 -0.01736 Iteration 1 RMS(Cart)= 0.00743251 RMS(Int)= 0.00004580 Iteration 2 RMS(Cart)= 0.00005125 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 -0.00010 0.00014 -0.00028 -0.00014 2.05466 R2 2.06021 -0.00008 0.00010 -0.00020 -0.00010 2.06011 R3 2.05709 -0.00008 0.00013 -0.00019 -0.00006 2.05703 R4 2.85553 -0.00003 0.00012 0.00006 0.00018 2.85571 R5 2.05601 -0.00010 0.00002 -0.00024 -0.00021 2.05580 R6 2.90257 -0.00008 0.00033 -0.00012 0.00021 2.90278 R7 2.75445 -0.00012 -0.00006 -0.00061 -0.00067 2.75378 R8 2.06880 -0.00004 -0.00005 -0.00010 -0.00016 2.06865 R9 2.87493 -0.00014 0.00003 -0.00038 -0.00036 2.87458 R10 2.68646 0.00002 0.00034 0.00017 0.00051 2.68697 R11 2.06314 -0.00012 0.00007 -0.00030 -0.00024 2.06290 R12 2.05962 -0.00007 0.00011 -0.00020 -0.00009 2.05953 R13 2.87787 -0.00005 -0.00007 -0.00006 -0.00013 2.87774 R14 2.06190 -0.00007 0.00015 -0.00018 -0.00003 2.06187 R15 2.06074 -0.00010 0.00016 -0.00025 -0.00010 2.06065 R16 2.05828 -0.00007 0.00013 -0.00018 -0.00005 2.05822 R17 2.45859 0.00000 0.00089 0.00018 0.00108 2.45966 R18 2.69648 0.00029 0.00000 0.00067 0.00067 2.69715 R19 1.81915 -0.00031 0.00037 -0.00048 -0.00011 1.81904 A1 1.89057 0.00001 0.00004 0.00005 0.00009 1.89066 A2 1.90190 0.00000 0.00003 -0.00002 0.00001 1.90191 A3 1.91344 0.00001 -0.00013 0.00011 -0.00002 1.91342 A4 1.90016 0.00001 -0.00002 -0.00007 -0.00009 1.90007 A5 1.93610 -0.00003 0.00010 -0.00015 -0.00005 1.93605 A6 1.92107 0.00000 -0.00002 0.00007 0.00005 1.92112 A7 1.95292 0.00003 -0.00014 0.00023 0.00010 1.95301 A8 1.98379 0.00003 -0.00064 0.00012 -0.00052 1.98327 A9 1.86620 -0.00007 -0.00055 -0.00076 -0.00131 1.86489 A10 1.93282 -0.00004 -0.00030 -0.00027 -0.00057 1.93225 A11 1.85463 -0.00002 0.00047 -0.00034 0.00013 1.85477 A12 1.86522 0.00007 0.00130 0.00101 0.00232 1.86754 A13 1.88236 -0.00004 0.00029 -0.00022 0.00007 1.88243 A14 1.98170 0.00010 0.00044 0.00075 0.00119 1.98289 A15 1.93030 -0.00002 -0.00063 -0.00031 -0.00095 1.92935 A16 1.91589 -0.00001 -0.00023 -0.00017 -0.00040 1.91549 A17 1.76931 0.00003 -0.00003 0.00021 0.00017 1.76948 A18 1.97044 -0.00006 0.00012 -0.00032 -0.00020 1.97024 A19 1.89929 -0.00002 0.00035 0.00024 0.00059 1.89988 A20 1.88827 -0.00003 0.00005 -0.00047 -0.00042 1.88785 A21 1.96934 0.00005 -0.00022 0.00020 -0.00002 1.96932 A22 1.85152 0.00003 -0.00010 0.00023 0.00014 1.85165 A23 1.93218 -0.00002 0.00011 0.00008 0.00019 1.93237 A24 1.91897 -0.00002 -0.00019 -0.00029 -0.00047 1.91850 A25 1.93798 0.00000 0.00004 0.00008 0.00011 1.93809 A26 1.94879 -0.00002 0.00042 0.00011 0.00053 1.94932 A27 1.93341 0.00002 -0.00030 0.00006 -0.00023 1.93317 A28 1.87356 0.00001 -0.00028 -0.00012 -0.00040 1.87316 A29 1.88239 -0.00001 0.00011 -0.00002 0.00009 1.88248 A30 1.88499 0.00000 0.00000 -0.00013 -0.00013 1.88486 A31 1.97517 -0.00001 -0.00037 -0.00015 -0.00052 1.97464 A32 1.89665 -0.00015 0.00001 -0.00031 -0.00030 1.89635 A33 1.77474 -0.00007 -0.00028 0.00007 -0.00021 1.77453 D1 -1.08645 -0.00001 0.00093 0.00055 0.00148 -1.08496 D2 1.11893 -0.00002 -0.00012 0.00047 0.00035 1.11928 D3 -3.11036 0.00003 0.00077 0.00128 0.00205 -3.10831 D4 3.10953 -0.00002 0.00090 0.00051 0.00141 3.11094 D5 -0.96828 -0.00002 -0.00015 0.00043 0.00028 -0.96800 D6 1.08562 0.00003 0.00073 0.00124 0.00197 1.08759 D7 1.00539 -0.00001 0.00088 0.00064 0.00152 1.00691 D8 -3.07241 -0.00001 -0.00017 0.00056 0.00038 -3.07203 D9 -1.01852 0.00004 0.00071 0.00138 0.00208 -1.01643 D10 1.12002 -0.00004 -0.00083 -0.00723 -0.00806 1.11197 D11 -3.03614 -0.00002 -0.00063 -0.00711 -0.00774 -3.04388 D12 -0.80022 -0.00004 -0.00064 -0.00720 -0.00784 -0.80806 D13 -2.94725 -0.00001 -0.00178 -0.00704 -0.00882 -2.95607 D14 -0.82022 0.00001 -0.00158 -0.00693 -0.00851 -0.82873 D15 1.41570 -0.00001 -0.00159 -0.00702 -0.00861 1.40709 D16 -0.93444 -0.00001 -0.00064 -0.00702 -0.00766 -0.94210 D17 1.19259 0.00001 -0.00044 -0.00690 -0.00734 1.18525 D18 -2.85468 -0.00001 -0.00045 -0.00699 -0.00744 -2.86212 D19 2.39182 0.00004 0.00801 0.01369 0.02170 2.41352 D20 0.30343 0.00005 0.00820 0.01398 0.02218 0.32562 D21 -1.76117 0.00007 0.00767 0.01396 0.02163 -1.73954 D22 1.05257 0.00001 -0.00394 -0.00089 -0.00483 1.04773 D23 -0.95178 0.00000 -0.00404 -0.00104 -0.00508 -0.95685 D24 -3.07886 0.00001 -0.00369 -0.00048 -0.00417 -3.08303 D25 -3.12236 0.00001 -0.00344 -0.00078 -0.00422 -3.12659 D26 1.15648 0.00000 -0.00353 -0.00094 -0.00447 1.15201 D27 -0.97060 0.00001 -0.00319 -0.00037 -0.00356 -0.97416 D28 -1.16250 0.00000 -0.00355 -0.00082 -0.00437 -1.16686 D29 3.11635 -0.00001 -0.00364 -0.00097 -0.00461 3.11174 D30 0.98927 0.00000 -0.00330 -0.00041 -0.00370 0.98556 D31 -1.08784 -0.00005 -0.00052 -0.00207 -0.00258 -1.09043 D32 -3.08070 -0.00001 -0.00058 -0.00180 -0.00238 -3.08308 D33 1.15420 0.00002 -0.00035 -0.00157 -0.00192 1.15228 D34 1.05160 -0.00001 -0.00132 -0.00255 -0.00388 1.04772 D35 -1.03869 -0.00001 -0.00128 -0.00253 -0.00381 -1.04250 D36 -3.14037 -0.00001 -0.00136 -0.00248 -0.00384 3.13897 D37 -3.09819 -0.00001 -0.00094 -0.00204 -0.00298 -3.10118 D38 1.09470 -0.00001 -0.00090 -0.00201 -0.00291 1.09179 D39 -1.00698 -0.00001 -0.00098 -0.00197 -0.00295 -1.00993 D40 -1.05808 0.00001 -0.00111 -0.00188 -0.00299 -1.06107 D41 3.13482 0.00000 -0.00106 -0.00186 -0.00292 3.13190 D42 1.03313 0.00001 -0.00114 -0.00181 -0.00296 1.03018 D43 -1.86882 0.00001 0.00113 -0.00027 0.00085 -1.86797 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.035711 0.001800 NO RMS Displacement 0.007416 0.001200 NO Predicted change in Energy=-2.790352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.047293 2.475769 -0.202213 2 6 0 1.643115 1.611404 -0.485126 3 1 0 1.671756 1.556188 -1.573514 4 1 0 2.657354 1.743452 -0.112576 5 6 0 1.033388 0.359994 0.102974 6 1 0 1.025007 0.385193 1.190531 7 6 0 -0.366283 0.041393 -0.443807 8 1 0 -0.269987 -0.161012 -1.515293 9 6 0 -1.035023 -1.139005 0.244217 10 1 0 -1.137512 -0.915623 1.307830 11 1 0 -0.363973 -1.995263 0.178667 12 6 0 -2.385703 -1.490450 -0.365018 13 1 0 -2.283480 -1.754333 -1.418777 14 1 0 -3.084123 -0.655124 -0.305739 15 1 0 -2.832416 -2.339749 0.150170 16 8 0 1.900405 -0.749255 -0.273040 17 8 0 2.091403 -1.599604 0.693699 18 8 0 -1.177107 1.209415 -0.450588 19 8 0 -1.338627 1.660801 0.893758 20 1 0 -2.253771 1.420758 1.071171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087277 0.000000 3 H 1.765234 1.090164 0.000000 4 H 1.771051 1.088536 1.772234 0.000000 5 C 2.137717 1.511176 2.156155 2.144220 0.000000 6 H 2.512119 2.166443 3.070742 2.491488 1.087881 7 C 2.825376 2.550358 2.779289 3.485556 1.536085 8 H 3.226767 2.804045 2.592785 3.763499 2.142201 9 C 4.195466 3.907572 4.230232 4.697820 2.558374 10 H 4.307568 4.163225 4.722709 4.846570 2.791360 11 H 4.703920 4.180559 4.452767 4.815727 2.739632 12 C 5.248129 5.085990 5.215883 5.996188 3.915782 13 H 5.519768 5.255287 5.160173 6.192939 4.217549 14 H 5.184767 5.245580 5.395882 6.225355 4.260448 15 H 6.193991 6.003798 6.199756 6.846834 4.715430 16 O 3.336704 2.384091 2.656799 2.610040 1.457236 17 O 4.301336 3.449807 3.908374 3.485169 2.303992 18 O 2.571633 2.848936 3.081758 3.886198 2.431920 19 O 2.749170 3.285505 3.893684 4.121577 2.818491 20 H 3.692096 4.200491 4.735236 5.062068 3.587205 6 7 8 9 10 6 H 0.000000 7 C 2.173694 0.000000 8 H 3.049071 1.094680 0.000000 9 C 2.731742 1.521160 2.153515 0.000000 10 H 2.526335 2.139838 3.048289 1.091639 0.000000 11 H 2.935933 2.129659 2.498562 1.089854 1.743270 12 C 4.191743 2.535904 2.750780 1.522832 2.164908 13 H 4.725689 2.801936 2.569463 2.168599 3.074258 14 H 4.495112 2.809066 3.102665 2.176098 2.541802 15 H 4.836049 3.479146 3.753225 2.163620 2.498201 16 O 2.048251 2.406691 2.569012 3.006027 3.428668 17 O 2.307263 3.166546 3.539118 3.191979 3.357213 18 O 2.867389 1.421885 1.958197 2.453165 2.758512 19 O 2.702224 2.314522 3.203829 2.890154 2.617224 20 H 3.440497 2.785752 3.623147 2.953233 2.600138 11 12 13 14 15 11 H 0.000000 12 C 2.153560 0.000000 13 H 2.508861 1.091096 0.000000 14 H 3.070804 1.090446 1.757312 0.000000 15 H 2.492527 1.089165 1.762282 1.763284 0.000000 16 O 2.623735 4.350696 4.452840 4.985524 5.010825 17 O 2.539818 4.601878 4.860668 5.355090 5.008716 18 O 3.365577 2.959273 3.308361 2.670993 3.962010 19 O 3.850728 3.551234 4.231277 3.138321 4.334596 20 H 4.004634 3.248873 4.035087 2.625767 3.914650 16 17 18 19 20 16 O 0.000000 17 O 1.301598 0.000000 18 O 3.652258 4.459051 0.000000 19 O 4.202512 4.736599 1.427272 0.000000 20 H 4.875759 5.305243 1.876066 0.962593 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.075594 2.468981 -0.135127 2 6 0 1.662773 1.608634 -0.446889 3 1 0 1.684957 1.585433 -1.536580 4 1 0 2.680096 1.721485 -0.076443 5 6 0 1.046109 0.345278 0.107467 6 1 0 1.043933 0.338339 1.195324 7 6 0 -0.359111 0.054200 -0.440425 8 1 0 -0.270382 -0.117163 -1.517963 9 6 0 -1.033655 -1.140664 0.216248 10 1 0 -1.128448 -0.948053 1.286571 11 1 0 -0.369986 -1.999943 0.121558 12 6 0 -2.390498 -1.463114 -0.395324 13 1 0 -2.296246 -1.696497 -1.456993 14 1 0 -3.081741 -0.624353 -0.307363 15 1 0 -2.841277 -2.323693 0.097100 16 8 0 1.901958 -0.759249 -0.306150 17 8 0 2.091342 -1.639342 0.633918 18 8 0 -1.160401 1.228354 -0.408015 19 8 0 -1.310814 1.641024 0.949992 20 1 0 -2.226893 1.403157 1.125498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9370044 1.2798668 0.8890963 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 507.2005788054 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 = 507.1881286782 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000996 0.000605 0.001495 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862268941 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000026842 -0.000044413 -0.000020731 2 6 0.000010253 -0.000012081 0.000025217 3 1 -0.000000219 -0.000012412 0.000039744 4 1 -0.000059170 0.000004543 -0.000021470 5 6 -0.000088530 -0.000003139 -0.000108190 6 1 -0.000000112 0.000012071 -0.000003342 7 6 0.000051433 -0.000068499 0.000184850 8 1 -0.000003870 0.000036035 -0.000030628 9 6 0.000036939 -0.000017691 0.000014839 10 1 -0.000014039 0.000014426 -0.000075875 11 1 -0.000104308 0.000052609 0.000007084 12 6 -0.000072536 -0.000008620 -0.000046998 13 1 0.000004060 -0.000007611 0.000059905 14 1 0.000051736 -0.000037952 0.000027917 15 1 0.000012887 0.000045960 -0.000038918 16 8 0.000104089 -0.000216641 0.000370700 17 8 -0.000033777 0.000299542 -0.000361102 18 8 0.000039127 -0.000057569 -0.000097824 19 8 -0.000191136 -0.000020106 0.000158826 20 1 0.000230331 0.000041547 -0.000084005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370700 RMS 0.000105650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469651 RMS 0.000074487 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.13D-06 DEPred=-2.79D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 8.4853D-01 1.4474D-01 Trust test= 7.64D-01 RLast= 4.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00277 0.00334 0.00468 0.00497 Eigenvalues --- 0.00692 0.01236 0.03457 0.03841 0.04061 Eigenvalues --- 0.04721 0.04813 0.05207 0.05425 0.05507 Eigenvalues --- 0.05692 0.05815 0.07697 0.07779 0.08413 Eigenvalues --- 0.12301 0.14627 0.15987 0.16000 0.16002 Eigenvalues --- 0.16003 0.16088 0.16235 0.16578 0.17770 Eigenvalues --- 0.19624 0.20355 0.22352 0.26270 0.27547 Eigenvalues --- 0.29113 0.29528 0.30049 0.32187 0.33846 Eigenvalues --- 0.33996 0.34105 0.34144 0.34171 0.34203 Eigenvalues --- 0.34249 0.34441 0.34550 0.34805 0.35951 Eigenvalues --- 0.37443 0.44489 0.53625 0.66036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.61173326D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75702 0.49245 -0.32893 0.04428 0.03518 Iteration 1 RMS(Cart)= 0.00210315 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00005 -0.00001 -0.00015 -0.00016 2.05450 R2 2.06011 -0.00004 -0.00006 -0.00005 -0.00011 2.06000 R3 2.05703 -0.00006 -0.00005 -0.00011 -0.00016 2.05688 R4 2.85571 -0.00007 -0.00014 -0.00002 -0.00016 2.85555 R5 2.05580 0.00000 -0.00012 0.00010 -0.00003 2.05577 R6 2.90278 -0.00006 -0.00010 -0.00011 -0.00021 2.90257 R7 2.75378 -0.00002 0.00025 -0.00042 -0.00017 2.75361 R8 2.06865 0.00002 -0.00008 0.00012 0.00005 2.06869 R9 2.87458 -0.00002 -0.00013 0.00002 -0.00011 2.87447 R10 2.68697 -0.00007 0.00007 -0.00019 -0.00012 2.68685 R11 2.06290 -0.00007 -0.00012 -0.00006 -0.00018 2.06272 R12 2.05953 -0.00011 -0.00004 -0.00020 -0.00025 2.05928 R13 2.87774 0.00000 -0.00017 0.00018 0.00001 2.87775 R14 2.06187 -0.00006 -0.00005 -0.00010 -0.00014 2.06173 R15 2.06065 -0.00006 -0.00005 -0.00011 -0.00016 2.06048 R16 2.05822 -0.00006 -0.00004 -0.00011 -0.00015 2.05807 R17 2.45966 -0.00047 0.00005 -0.00060 -0.00055 2.45912 R18 2.69715 0.00007 0.00025 0.00000 0.00025 2.69740 R19 1.81904 -0.00024 -0.00012 -0.00027 -0.00039 1.81864 A1 1.89066 0.00001 0.00003 -0.00002 0.00001 1.89067 A2 1.90191 -0.00001 0.00003 -0.00003 0.00000 1.90191 A3 1.91342 0.00000 -0.00001 0.00002 0.00002 1.91344 A4 1.90007 0.00000 0.00004 -0.00005 0.00000 1.90007 A5 1.93605 -0.00002 -0.00006 -0.00007 -0.00013 1.93593 A6 1.92112 0.00002 -0.00004 0.00015 0.00010 1.92122 A7 1.95301 0.00003 -0.00007 -0.00001 -0.00008 1.95294 A8 1.98327 -0.00008 -0.00004 -0.00028 -0.00032 1.98295 A9 1.86489 -0.00008 0.00021 -0.00071 -0.00051 1.86439 A10 1.93225 0.00000 0.00000 0.00005 0.00004 1.93229 A11 1.85477 0.00000 -0.00005 0.00025 0.00020 1.85497 A12 1.86754 0.00014 -0.00003 0.00075 0.00072 1.86826 A13 1.88243 -0.00005 -0.00010 0.00009 -0.00001 1.88241 A14 1.98289 0.00023 0.00006 0.00090 0.00096 1.98385 A15 1.92935 -0.00014 0.00012 -0.00077 -0.00065 1.92870 A16 1.91549 -0.00004 -0.00008 0.00032 0.00024 1.91573 A17 1.76948 0.00003 -0.00015 -0.00014 -0.00029 1.76919 A18 1.97024 -0.00006 0.00012 -0.00048 -0.00036 1.96988 A19 1.89988 -0.00001 -0.00025 0.00015 -0.00010 1.89977 A20 1.88785 0.00005 0.00023 0.00006 0.00029 1.88814 A21 1.96932 -0.00002 -0.00011 0.00003 -0.00008 1.96925 A22 1.85165 0.00001 0.00018 -0.00001 0.00016 1.85182 A23 1.93237 0.00000 -0.00008 -0.00006 -0.00014 1.93224 A24 1.91850 -0.00002 0.00006 -0.00017 -0.00011 1.91839 A25 1.93809 0.00000 -0.00003 0.00004 0.00002 1.93811 A26 1.94932 -0.00004 -0.00017 0.00002 -0.00015 1.94917 A27 1.93317 0.00003 0.00000 0.00009 0.00009 1.93327 A28 1.87316 0.00003 0.00014 0.00003 0.00016 1.87332 A29 1.88248 -0.00001 0.00003 -0.00010 -0.00007 1.88241 A30 1.88486 0.00000 0.00005 -0.00010 -0.00005 1.88481 A31 1.97464 0.00008 0.00024 -0.00016 0.00008 1.97473 A32 1.89635 -0.00006 0.00000 -0.00021 -0.00021 1.89614 A33 1.77453 -0.00008 -0.00045 0.00018 -0.00027 1.77425 D1 -1.08496 -0.00001 -0.00030 -0.00019 -0.00049 -1.08545 D2 1.11928 -0.00004 -0.00040 -0.00036 -0.00075 1.11853 D3 -3.10831 0.00003 -0.00032 -0.00006 -0.00038 -3.10869 D4 3.11094 0.00000 -0.00030 -0.00013 -0.00043 3.11051 D5 -0.96800 -0.00004 -0.00040 -0.00030 -0.00069 -0.96870 D6 1.08759 0.00003 -0.00032 0.00000 -0.00032 1.08727 D7 1.00691 0.00000 -0.00029 -0.00012 -0.00041 1.00650 D8 -3.07203 -0.00004 -0.00039 -0.00029 -0.00068 -3.07270 D9 -1.01643 0.00003 -0.00031 0.00000 -0.00031 -1.01674 D10 1.11197 -0.00004 0.00239 -0.00021 0.00217 1.11414 D11 -3.04388 0.00003 0.00225 0.00085 0.00309 -3.04078 D12 -0.80806 0.00001 0.00256 0.00027 0.00283 -0.80522 D13 -2.95607 -0.00006 0.00226 -0.00041 0.00185 -2.95422 D14 -0.82873 0.00001 0.00212 0.00065 0.00277 -0.82596 D15 1.40709 0.00000 0.00243 0.00008 0.00251 1.40960 D16 -0.94210 0.00002 0.00217 0.00034 0.00251 -0.93958 D17 1.18525 0.00008 0.00203 0.00140 0.00343 1.18868 D18 -2.86212 0.00007 0.00235 0.00082 0.00317 -2.85895 D19 2.41352 0.00000 -0.00368 0.00425 0.00058 2.41410 D20 0.32562 0.00001 -0.00367 0.00449 0.00082 0.32644 D21 -1.73954 -0.00006 -0.00363 0.00394 0.00032 -1.73922 D22 1.04773 -0.00002 0.00074 -0.00112 -0.00038 1.04735 D23 -0.95685 -0.00005 0.00054 -0.00122 -0.00068 -0.95753 D24 -3.08303 -0.00004 0.00038 -0.00107 -0.00069 -3.08372 D25 -3.12659 0.00004 0.00059 -0.00016 0.00043 -3.12616 D26 1.15201 0.00001 0.00039 -0.00026 0.00013 1.15215 D27 -0.97416 0.00002 0.00023 -0.00011 0.00012 -0.97404 D28 -1.16686 0.00002 0.00042 -0.00040 0.00001 -1.16685 D29 3.11174 0.00000 0.00022 -0.00050 -0.00028 3.11146 D30 0.98556 0.00001 0.00006 -0.00035 -0.00029 0.98527 D31 -1.09043 -0.00007 0.00064 -0.00079 -0.00016 -1.09058 D32 -3.08308 0.00002 0.00078 -0.00052 0.00026 -3.08283 D33 1.15228 0.00007 0.00091 -0.00061 0.00031 1.15258 D34 1.04772 0.00002 0.00076 -0.00089 -0.00013 1.04759 D35 -1.04250 0.00001 0.00072 -0.00097 -0.00025 -1.04275 D36 3.13897 0.00002 0.00077 -0.00092 -0.00015 3.13882 D37 -3.10118 0.00000 0.00030 -0.00072 -0.00042 -3.10160 D38 1.09179 -0.00001 0.00026 -0.00080 -0.00054 1.09124 D39 -1.00993 -0.00001 0.00031 -0.00075 -0.00044 -1.01037 D40 -1.06107 -0.00001 0.00050 -0.00087 -0.00037 -1.06144 D41 3.13190 -0.00002 0.00046 -0.00095 -0.00049 3.13140 D42 1.03018 -0.00001 0.00051 -0.00090 -0.00039 1.02979 D43 -1.86797 0.00001 0.00033 -0.00138 -0.00105 -1.86902 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.006943 0.001800 NO RMS Displacement 0.002103 0.001200 NO Predicted change in Energy=-9.063651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.044571 2.475002 -0.200363 2 6 0 1.641745 1.611873 -0.483879 3 1 0 1.670557 1.557540 -1.572249 4 1 0 2.655666 1.745237 -0.111177 5 6 0 1.033910 0.359074 0.103000 6 1 0 1.025768 0.383188 1.190570 7 6 0 -0.365473 0.039742 -0.443778 8 1 0 -0.268911 -0.163377 -1.515131 9 6 0 -1.035683 -1.139358 0.244912 10 1 0 -1.138634 -0.914773 1.308131 11 1 0 -0.365756 -1.996420 0.180546 12 6 0 -2.386446 -1.489858 -0.364700 13 1 0 -2.284034 -1.754548 -1.418159 14 1 0 -3.083921 -0.653806 -0.306133 15 1 0 -2.834288 -2.338297 0.150755 16 8 0 1.902844 -0.748019 -0.274585 17 8 0 2.095077 -1.599485 0.690535 18 8 0 -1.175594 1.208166 -0.451975 19 8 0 -1.337123 1.660795 0.892092 20 1 0 -2.252560 1.422272 1.068914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087193 0.000000 3 H 1.765125 1.090106 0.000000 4 H 1.770915 1.088453 1.772118 0.000000 5 C 2.137591 1.511090 2.155945 2.144157 0.000000 6 H 2.512117 2.166304 3.070509 2.491242 1.087868 7 C 2.824529 2.549927 2.778953 3.485200 1.535973 8 H 3.227211 2.804568 2.593522 3.763913 2.142113 9 C 4.193963 3.907560 4.230729 4.698270 2.559034 10 H 4.304941 4.162421 4.722338 4.846318 2.791949 11 H 4.704012 4.182260 4.455277 4.818100 2.741064 12 C 5.245855 5.085396 5.215753 5.996082 3.916137 13 H 5.518309 5.255227 5.160665 6.193329 4.217829 14 H 5.181223 5.243741 5.394272 6.223847 4.260265 15 H 6.191662 6.003455 6.199994 6.847149 4.716042 16 O 3.336167 2.383499 2.655842 2.609553 1.457145 17 O 4.301013 3.449287 3.907329 3.484848 2.303742 18 O 2.568524 2.846295 3.078580 3.883702 2.431227 19 O 2.743876 3.281667 3.889701 4.117771 2.817612 20 H 3.686513 4.196751 4.731267 5.058419 3.586679 6 7 8 9 10 6 H 0.000000 7 C 2.173615 0.000000 8 H 3.048892 1.094705 0.000000 9 C 2.731665 1.521102 2.153654 0.000000 10 H 2.526492 2.139641 3.048249 1.091546 0.000000 11 H 2.935817 2.129727 2.498949 1.089725 1.743200 12 C 4.191703 2.535796 2.750817 1.522839 2.164745 13 H 4.725481 2.801744 2.569426 2.168558 3.074057 14 H 4.495000 2.808899 3.102657 2.175935 2.541278 15 H 4.836086 3.479021 3.753214 2.163632 2.498236 16 O 2.048310 2.407169 2.568518 3.009645 3.432694 17 O 2.307478 3.166708 3.537769 3.195615 3.362610 18 O 2.867845 1.421821 1.957933 2.452772 2.757936 19 O 2.702706 2.314403 3.203654 2.889734 2.616493 20 H 3.441210 2.785807 3.623042 2.953255 2.599968 11 12 13 14 15 11 H 0.000000 12 C 2.153389 0.000000 13 H 2.508815 1.091020 0.000000 14 H 3.070487 1.090360 1.757286 0.000000 15 H 2.492271 1.089085 1.762111 1.763114 0.000000 16 O 2.629106 4.353901 4.455425 4.987756 5.015010 17 O 2.544277 4.605387 4.862844 5.358142 5.013566 18 O 3.365306 2.958565 3.307540 2.670191 3.961306 19 O 3.850333 3.550664 4.230658 3.137582 4.334030 20 H 4.004582 3.248642 4.034688 2.625265 3.914499 16 17 18 19 20 16 O 0.000000 17 O 1.301308 0.000000 18 O 3.651700 4.459319 0.000000 19 O 4.202488 4.738148 1.427404 0.000000 20 H 4.876734 5.308120 1.875847 0.962385 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071867 2.468361 -0.133246 2 6 0 1.660505 1.609238 -0.445338 3 1 0 1.682927 1.586651 -1.534980 4 1 0 2.677491 1.723594 -0.074676 5 6 0 1.045812 0.344590 0.108026 6 1 0 1.043811 0.336833 1.195864 7 6 0 -0.359069 0.052505 -0.439888 8 1 0 -0.270007 -0.119834 -1.517267 9 6 0 -1.034984 -1.140974 0.217758 10 1 0 -1.130307 -0.946889 1.287673 11 1 0 -0.372349 -2.001040 0.124481 12 6 0 -2.391842 -1.462752 -0.394153 13 1 0 -2.297329 -1.697205 -1.455484 14 1 0 -3.082225 -0.623298 -0.307130 15 1 0 -2.843682 -2.322393 0.098759 16 8 0 1.903717 -0.757769 -0.306793 17 8 0 2.094355 -1.638690 0.631844 18 8 0 -1.159779 1.227026 -0.409217 19 8 0 -1.310302 1.641268 0.948438 20 1 0 -2.226652 1.404893 1.123411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9383422 1.2793554 0.8888092 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 507.2165520819 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 = 507.2041014304 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000100 -0.000130 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862269754 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015967 0.000000458 -0.000014314 2 6 -0.000005059 0.000033870 0.000016223 3 1 0.000000514 -0.000006548 0.000000152 4 1 -0.000007829 -0.000006549 -0.000001072 5 6 -0.000029405 0.000015143 -0.000069884 6 1 0.000014307 -0.000010965 0.000010176 7 6 0.000016566 -0.000005409 0.000079403 8 1 0.000010027 0.000000092 -0.000015161 9 6 0.000040616 -0.000004466 -0.000008287 10 1 -0.000004923 0.000015102 -0.000016989 11 1 0.000011663 -0.000005159 0.000007372 12 6 -0.000032361 0.000003945 -0.000031358 13 1 0.000005051 -0.000008529 0.000010639 14 1 0.000013628 -0.000002043 0.000013450 15 1 0.000002948 0.000004157 -0.000003984 16 8 0.000003853 -0.000144706 0.000194900 17 8 -0.000017673 0.000097636 -0.000159895 18 8 -0.000051081 0.000003605 -0.000042302 19 8 -0.000026728 0.000018318 0.000057514 20 1 0.000039919 0.000002049 -0.000026582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194900 RMS 0.000045823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185890 RMS 0.000025871 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.13D-07 DEPred=-9.06D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 8.90D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00304 0.00344 0.00449 0.00495 Eigenvalues --- 0.00698 0.01238 0.03467 0.03996 0.04081 Eigenvalues --- 0.04810 0.04831 0.05309 0.05417 0.05508 Eigenvalues --- 0.05700 0.05811 0.07727 0.07897 0.08487 Eigenvalues --- 0.12296 0.15771 0.15787 0.15999 0.16000 Eigenvalues --- 0.16008 0.16113 0.16426 0.16706 0.17882 Eigenvalues --- 0.19816 0.22318 0.23043 0.26034 0.27462 Eigenvalues --- 0.29044 0.29596 0.30637 0.32260 0.33772 Eigenvalues --- 0.34003 0.34110 0.34147 0.34173 0.34251 Eigenvalues --- 0.34295 0.34466 0.34549 0.36024 0.36294 Eigenvalues --- 0.37534 0.45123 0.52467 0.60359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.09779086D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96404 0.10464 -0.18616 0.07713 0.04034 Iteration 1 RMS(Cart)= 0.00085713 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 -0.00001 -0.00004 0.00001 -0.00004 2.05446 R2 2.06000 0.00000 -0.00003 0.00003 -0.00001 2.06000 R3 2.05688 -0.00001 -0.00003 -0.00001 -0.00004 2.05684 R4 2.85555 0.00002 0.00000 0.00001 0.00001 2.85556 R5 2.05577 0.00001 -0.00002 0.00006 0.00003 2.05581 R6 2.90257 -0.00004 -0.00005 -0.00012 -0.00016 2.90241 R7 2.75361 0.00002 -0.00002 0.00010 0.00008 2.75369 R8 2.06869 0.00002 0.00000 0.00006 0.00006 2.06875 R9 2.87447 -0.00003 -0.00002 -0.00008 -0.00011 2.87436 R10 2.68685 0.00004 -0.00006 0.00014 0.00008 2.68694 R11 2.06272 -0.00001 -0.00003 -0.00002 -0.00005 2.06267 R12 2.05928 0.00001 -0.00003 0.00002 0.00000 2.05928 R13 2.87775 0.00001 0.00001 0.00003 0.00004 2.87779 R14 2.06173 -0.00001 -0.00004 0.00000 -0.00003 2.06169 R15 2.06048 -0.00001 -0.00005 0.00001 -0.00004 2.06044 R16 2.05807 -0.00001 -0.00003 0.00000 -0.00003 2.05804 R17 2.45912 -0.00019 -0.00014 -0.00022 -0.00036 2.45875 R18 2.69740 0.00004 0.00003 0.00011 0.00014 2.69754 R19 1.81864 -0.00004 -0.00010 -0.00001 -0.00011 1.81853 A1 1.89067 -0.00001 -0.00001 0.00000 -0.00001 1.89066 A2 1.90191 -0.00001 -0.00001 0.00002 0.00001 1.90192 A3 1.91344 0.00003 0.00004 0.00014 0.00018 1.91362 A4 1.90007 0.00000 0.00000 -0.00001 -0.00002 1.90005 A5 1.93593 -0.00001 -0.00003 -0.00007 -0.00010 1.93583 A6 1.92122 -0.00001 0.00001 -0.00008 -0.00006 1.92116 A7 1.95294 -0.00001 0.00004 0.00001 0.00005 1.95298 A8 1.98295 0.00002 0.00015 -0.00009 0.00006 1.98301 A9 1.86439 0.00002 0.00008 -0.00004 0.00004 1.86443 A10 1.93229 0.00000 0.00003 0.00004 0.00007 1.93236 A11 1.85497 0.00000 -0.00014 0.00003 -0.00011 1.85486 A12 1.86826 -0.00004 -0.00018 0.00006 -0.00013 1.86813 A13 1.88241 -0.00001 -0.00008 -0.00011 -0.00019 1.88222 A14 1.98385 -0.00004 -0.00004 0.00009 0.00004 1.98390 A15 1.92870 0.00004 0.00013 0.00006 0.00018 1.92888 A16 1.91573 0.00001 0.00003 -0.00010 -0.00008 1.91566 A17 1.76919 -0.00001 0.00002 -0.00011 -0.00009 1.76910 A18 1.96988 0.00000 -0.00004 0.00014 0.00010 1.96998 A19 1.89977 -0.00001 -0.00006 -0.00012 -0.00019 1.89959 A20 1.88814 0.00000 -0.00005 0.00022 0.00017 1.88831 A21 1.96925 0.00000 0.00007 -0.00015 -0.00008 1.96916 A22 1.85182 0.00000 0.00004 0.00004 0.00008 1.85190 A23 1.93224 0.00000 -0.00002 -0.00003 -0.00005 1.93219 A24 1.91839 0.00000 0.00001 0.00007 0.00008 1.91847 A25 1.93811 0.00000 0.00000 0.00000 0.00000 1.93811 A26 1.94917 -0.00002 -0.00008 -0.00005 -0.00013 1.94904 A27 1.93327 0.00000 0.00007 -0.00008 -0.00001 1.93325 A28 1.87332 0.00002 0.00004 0.00014 0.00018 1.87350 A29 1.88241 0.00000 -0.00002 -0.00001 -0.00003 1.88238 A30 1.88481 0.00001 -0.00001 0.00002 0.00001 1.88482 A31 1.97473 0.00008 0.00012 0.00018 0.00030 1.97503 A32 1.89614 0.00000 -0.00006 0.00005 -0.00001 1.89613 A33 1.77425 -0.00004 0.00003 -0.00036 -0.00033 1.77392 D1 -1.08545 -0.00001 -0.00013 -0.00031 -0.00044 -1.08589 D2 1.11853 0.00001 0.00007 -0.00033 -0.00026 1.11827 D3 -3.10869 -0.00001 -0.00003 -0.00033 -0.00036 -3.10905 D4 3.11051 -0.00001 -0.00012 -0.00036 -0.00048 3.11003 D5 -0.96870 0.00001 0.00007 -0.00037 -0.00030 -0.96900 D6 1.08727 -0.00001 -0.00002 -0.00038 -0.00040 1.08687 D7 1.00650 0.00000 -0.00011 -0.00024 -0.00035 1.00615 D8 -3.07270 0.00002 0.00008 -0.00026 -0.00018 -3.07288 D9 -1.01674 0.00000 -0.00001 -0.00026 -0.00027 -1.01701 D10 1.11414 0.00000 -0.00041 -0.00020 -0.00061 1.11353 D11 -3.04078 -0.00001 -0.00046 -0.00036 -0.00081 -3.04160 D12 -0.80522 0.00000 -0.00044 -0.00005 -0.00049 -0.80572 D13 -2.95422 0.00001 -0.00021 -0.00023 -0.00044 -2.95466 D14 -0.82596 0.00000 -0.00026 -0.00038 -0.00065 -0.82661 D15 1.40960 0.00001 -0.00025 -0.00008 -0.00033 1.40927 D16 -0.93958 -0.00001 -0.00046 -0.00015 -0.00061 -0.94019 D17 1.18868 -0.00003 -0.00052 -0.00030 -0.00081 1.18786 D18 -2.85895 -0.00002 -0.00050 0.00001 -0.00049 -2.85944 D19 2.41410 0.00000 -0.00065 0.00088 0.00023 2.41433 D20 0.32644 0.00000 -0.00066 0.00087 0.00021 0.32665 D21 -1.73922 0.00002 -0.00053 0.00078 0.00026 -1.73896 D22 1.04735 0.00002 0.00077 0.00073 0.00150 1.04885 D23 -0.95753 0.00002 0.00077 0.00064 0.00141 -0.95611 D24 -3.08372 0.00002 0.00075 0.00050 0.00124 -3.08247 D25 -3.12616 0.00000 0.00065 0.00057 0.00123 -3.12493 D26 1.15215 0.00000 0.00066 0.00048 0.00114 1.15329 D27 -0.97404 0.00000 0.00063 0.00034 0.00097 -0.97307 D28 -1.16685 0.00000 0.00067 0.00046 0.00113 -1.16572 D29 3.11146 0.00000 0.00067 0.00037 0.00104 3.11250 D30 0.98527 -0.00001 0.00065 0.00022 0.00087 0.98614 D31 -1.09058 0.00001 -0.00007 0.00051 0.00044 -1.09014 D32 -3.08283 0.00001 -0.00004 0.00067 0.00063 -3.08219 D33 1.15258 0.00000 -0.00006 0.00079 0.00073 1.15332 D34 1.04759 0.00001 0.00007 0.00031 0.00039 1.04798 D35 -1.04275 0.00000 0.00007 0.00018 0.00025 -1.04250 D36 3.13882 0.00001 0.00009 0.00025 0.00034 3.13916 D37 -3.10160 0.00000 0.00003 0.00002 0.00005 -3.10155 D38 1.09124 -0.00001 0.00002 -0.00011 -0.00009 1.09116 D39 -1.01037 -0.00001 0.00005 -0.00005 0.00000 -1.01037 D40 -1.06144 0.00000 0.00008 0.00009 0.00017 -1.06127 D41 3.13140 0.00000 0.00007 -0.00004 0.00003 3.13143 D42 1.02979 0.00000 0.00009 0.00002 0.00012 1.02990 D43 -1.86902 0.00000 0.00103 -0.00121 -0.00019 -1.86920 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002499 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-1.371733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.044942 2.475175 -0.201174 2 6 0 1.641795 1.611712 -0.484274 3 1 0 1.670587 1.556868 -1.572616 4 1 0 2.655750 1.744881 -0.111658 5 6 0 1.033686 0.359249 0.103054 6 1 0 1.025926 0.383516 1.190641 7 6 0 -0.365844 0.040172 -0.443258 8 1 0 -0.269486 -0.162627 -1.514721 9 6 0 -1.035779 -1.139207 0.245097 10 1 0 -1.139611 -0.914329 1.308140 11 1 0 -0.365397 -1.995961 0.181416 12 6 0 -2.386005 -1.490395 -0.365360 13 1 0 -2.282752 -1.755435 -1.418630 14 1 0 -3.083736 -0.654539 -0.307412 15 1 0 -2.833886 -2.338816 0.150058 16 8 0 1.902103 -0.748305 -0.274535 17 8 0 2.094259 -1.599853 0.690267 18 8 0 -1.176072 1.208577 -0.451068 19 8 0 -1.336721 1.661388 0.893123 20 1 0 -2.252045 1.422881 1.070236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087174 0.000000 3 H 1.765099 1.090104 0.000000 4 H 1.770888 1.088431 1.772088 0.000000 5 C 2.137714 1.511097 2.155877 2.144101 0.000000 6 H 2.512478 2.166356 3.070494 2.491109 1.087886 7 C 2.824564 2.549908 2.779005 3.485115 1.535887 8 H 3.226627 2.804121 2.593048 3.763533 2.141916 9 C 4.194320 3.907549 4.230523 4.698152 2.558951 10 H 4.305698 4.162913 4.722582 4.846853 2.792391 11 H 4.703880 4.181778 4.454712 4.817377 2.740545 12 C 5.246342 5.085310 5.215287 5.995888 3.915978 13 H 5.518497 5.254785 5.159841 6.192673 4.217366 14 H 5.181928 5.243836 5.393946 6.223925 4.260212 15 H 6.192187 6.003396 6.199535 6.846983 4.715917 16 O 3.336304 2.383575 2.655642 2.609691 1.457188 17 O 4.301347 3.449408 3.907048 3.485054 2.303848 18 O 2.568973 2.846751 3.079391 3.884029 2.431345 19 O 2.744459 3.281958 3.890334 4.117813 2.817553 20 H 3.686994 4.196921 4.731772 5.058360 3.586472 6 7 8 9 10 6 H 0.000000 7 C 2.173600 0.000000 8 H 3.048828 1.094735 0.000000 9 C 2.731917 1.521046 2.153573 0.000000 10 H 2.527401 2.139435 3.048068 1.091518 0.000000 11 H 2.935341 2.129802 2.499439 1.089723 1.743227 12 C 4.192131 2.535696 2.750210 1.522860 2.164706 13 H 4.725544 2.801801 2.568952 2.168563 3.074005 14 H 4.495670 2.808561 3.101544 2.175844 2.541087 15 H 4.836534 3.478913 3.752790 2.163627 2.498177 16 O 2.048278 2.407020 2.568439 3.008982 3.432848 17 O 2.307696 3.166491 3.537638 3.194919 3.362978 18 O 2.867879 1.421866 1.957922 2.452839 2.757330 19 O 2.702513 2.314489 3.203706 2.890300 2.616373 20 H 3.440912 2.785732 3.623034 2.953719 2.599357 11 12 13 14 15 11 H 0.000000 12 C 2.153467 0.000000 13 H 2.508835 1.091002 0.000000 14 H 3.070461 1.090340 1.757370 0.000000 15 H 2.492383 1.089069 1.762062 1.763092 0.000000 16 O 2.627944 4.352794 4.453793 4.986829 5.013940 17 O 2.542781 4.604247 4.861057 5.357295 5.012435 18 O 3.365456 2.959010 3.308517 2.670397 3.961527 19 O 3.850480 3.552255 4.232476 3.139564 4.335353 20 H 4.004738 3.250548 4.036966 2.627794 3.916074 16 17 18 19 20 16 O 0.000000 17 O 1.301115 0.000000 18 O 3.651809 4.459259 0.000000 19 O 4.202383 4.737981 1.427478 0.000000 20 H 4.876413 5.307698 1.875636 0.962326 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.072397 2.468484 -0.134924 2 6 0 1.660756 1.608916 -0.446252 3 1 0 1.683273 1.585447 -1.535870 4 1 0 2.677733 1.723215 -0.075608 5 6 0 1.045743 0.344777 0.107936 6 1 0 1.044008 0.337539 1.195797 7 6 0 -0.359216 0.052735 -0.439558 8 1 0 -0.270237 -0.119645 -1.516968 9 6 0 -1.034923 -1.140798 0.218076 10 1 0 -1.131242 -0.946044 1.287751 11 1 0 -0.371808 -2.000605 0.125856 12 6 0 -2.391183 -1.463464 -0.394741 13 1 0 -2.295713 -1.698639 -1.455808 14 1 0 -3.081844 -0.624162 -0.308703 15 1 0 -2.843109 -2.322922 0.098378 16 8 0 1.903183 -0.758172 -0.306429 17 8 0 2.093648 -1.638844 0.632210 18 8 0 -1.160045 1.227230 -0.408986 19 8 0 -1.309839 1.642104 0.948635 20 1 0 -2.226090 1.405787 1.123879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375776 1.2796704 0.8888807 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 507.2179102091 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 = 507.2054610369 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000012 0.000033 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862269921 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000360 -0.000000066 -0.000001735 2 6 0.000005355 0.000000954 0.000004233 3 1 0.000001827 -0.000003359 -0.000004093 4 1 0.000006071 0.000001432 0.000000742 5 6 -0.000020274 0.000012890 0.000000720 6 1 0.000006994 -0.000003974 0.000003528 7 6 0.000012740 -0.000006402 -0.000011532 8 1 0.000002446 0.000000859 -0.000004812 9 6 -0.000000022 0.000008509 -0.000006586 10 1 -0.000003249 0.000002232 0.000011769 11 1 0.000002137 0.000002055 0.000004307 12 6 -0.000012541 0.000001037 -0.000005633 13 1 0.000003329 -0.000002913 -0.000001159 14 1 0.000003080 0.000003552 0.000002221 15 1 -0.000003533 -0.000004593 0.000001982 16 8 0.000012032 -0.000024374 0.000019679 17 8 -0.000006418 0.000017211 -0.000021666 18 8 0.000003276 -0.000007394 -0.000006169 19 8 -0.000002863 -0.000000985 -0.000001002 20 1 -0.000010746 0.000003327 0.000015208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024374 RMS 0.000008286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029093 RMS 0.000006368 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.66D-07 DEPred=-1.37D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.42D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00303 0.00345 0.00396 0.00495 Eigenvalues --- 0.00699 0.01261 0.03393 0.03993 0.04201 Eigenvalues --- 0.04816 0.04844 0.05330 0.05417 0.05508 Eigenvalues --- 0.05689 0.05804 0.07731 0.07902 0.08489 Eigenvalues --- 0.12294 0.15450 0.15796 0.15999 0.16003 Eigenvalues --- 0.16009 0.16139 0.16577 0.17084 0.17821 Eigenvalues --- 0.19870 0.22455 0.23046 0.26746 0.27204 Eigenvalues --- 0.28921 0.29708 0.30561 0.32107 0.33823 Eigenvalues --- 0.34004 0.34110 0.34148 0.34169 0.34262 Eigenvalues --- 0.34385 0.34455 0.34559 0.36049 0.36766 Eigenvalues --- 0.37579 0.44513 0.53452 0.56614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.03390724D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00574 0.02243 -0.00432 -0.07204 0.04818 Iteration 1 RMS(Cart)= 0.00028690 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00000 -0.00002 0.00001 0.00000 2.05446 R2 2.06000 0.00000 -0.00001 0.00002 0.00001 2.06001 R3 2.05684 0.00001 -0.00001 0.00002 0.00001 2.05685 R4 2.85556 0.00001 0.00000 0.00001 0.00001 2.85557 R5 2.05581 0.00000 0.00000 0.00001 0.00001 2.05581 R6 2.90241 0.00000 -0.00002 0.00002 0.00000 2.90240 R7 2.75369 0.00001 -0.00002 0.00006 0.00004 2.75373 R8 2.06875 0.00000 0.00001 0.00001 0.00002 2.06876 R9 2.87436 0.00000 0.00000 -0.00001 -0.00001 2.87435 R10 2.68694 0.00000 -0.00002 0.00004 0.00001 2.68695 R11 2.06267 0.00001 -0.00001 0.00003 0.00002 2.06269 R12 2.05928 0.00000 -0.00001 0.00001 0.00000 2.05927 R13 2.87779 0.00001 0.00001 0.00001 0.00003 2.87781 R14 2.06169 0.00000 -0.00001 0.00001 0.00000 2.06170 R15 2.06044 0.00000 -0.00001 0.00001 0.00000 2.06044 R16 2.05804 0.00001 -0.00001 0.00003 0.00001 2.05805 R17 2.45875 -0.00003 -0.00007 -0.00001 -0.00008 2.45867 R18 2.69754 0.00002 0.00000 0.00005 0.00006 2.69760 R19 1.81853 0.00001 -0.00003 0.00004 0.00001 1.81854 A1 1.89066 0.00000 0.00000 0.00001 0.00000 1.89066 A2 1.90192 0.00000 0.00000 0.00001 0.00001 1.90193 A3 1.91362 0.00000 0.00001 0.00002 0.00003 1.91365 A4 1.90005 0.00000 0.00000 -0.00001 -0.00001 1.90004 A5 1.93583 0.00000 -0.00001 -0.00003 -0.00004 1.93579 A6 1.92116 0.00000 0.00001 0.00001 0.00001 1.92118 A7 1.95298 0.00000 0.00001 0.00000 0.00002 1.95300 A8 1.98301 0.00001 0.00003 0.00002 0.00005 1.98306 A9 1.86443 -0.00001 0.00000 -0.00006 -0.00006 1.86437 A10 1.93236 0.00000 0.00002 0.00003 0.00005 1.93241 A11 1.85486 0.00000 -0.00002 -0.00002 -0.00004 1.85481 A12 1.86813 0.00000 -0.00004 0.00002 -0.00002 1.86811 A13 1.88222 -0.00001 -0.00001 0.00000 -0.00002 1.88221 A14 1.98390 0.00000 0.00001 0.00001 0.00002 1.98391 A15 1.92888 0.00001 0.00001 0.00003 0.00004 1.92892 A16 1.91566 0.00001 0.00002 0.00004 0.00006 1.91571 A17 1.76910 0.00000 0.00000 0.00002 0.00003 1.76913 A18 1.96998 -0.00002 -0.00003 -0.00009 -0.00012 1.96986 A19 1.89959 0.00000 -0.00001 -0.00002 -0.00003 1.89956 A20 1.88831 0.00000 -0.00001 0.00005 0.00004 1.88835 A21 1.96916 0.00000 0.00002 -0.00003 -0.00002 1.96914 A22 1.85190 0.00000 0.00000 -0.00001 0.00000 1.85189 A23 1.93219 0.00000 -0.00001 -0.00002 -0.00002 1.93216 A24 1.91847 0.00000 0.00000 0.00003 0.00003 1.91851 A25 1.93811 0.00000 0.00000 -0.00002 -0.00002 1.93809 A26 1.94904 -0.00001 -0.00002 -0.00004 -0.00006 1.94898 A27 1.93325 0.00000 0.00002 -0.00001 0.00001 1.93326 A28 1.87350 0.00001 0.00001 0.00004 0.00005 1.87356 A29 1.88238 0.00000 -0.00001 0.00001 0.00000 1.88237 A30 1.88482 0.00000 -0.00001 0.00003 0.00002 1.88484 A31 1.97503 0.00000 0.00001 0.00003 0.00004 1.97507 A32 1.89613 0.00000 -0.00001 0.00001 0.00000 1.89613 A33 1.77392 0.00003 0.00003 0.00007 0.00010 1.77403 D1 -1.08589 0.00000 -0.00005 -0.00020 -0.00025 -1.08614 D2 1.11827 0.00000 0.00001 -0.00014 -0.00013 1.11813 D3 -3.10905 0.00000 -0.00003 -0.00015 -0.00018 -3.10923 D4 3.11003 0.00000 -0.00005 -0.00020 -0.00025 3.10978 D5 -0.96900 0.00000 0.00001 -0.00014 -0.00013 -0.96913 D6 1.08687 0.00000 -0.00003 -0.00015 -0.00017 1.08670 D7 1.00615 0.00000 -0.00004 -0.00018 -0.00022 1.00593 D8 -3.07288 0.00000 0.00002 -0.00012 -0.00010 -3.07298 D9 -1.01701 0.00000 -0.00002 -0.00012 -0.00014 -1.01715 D10 1.11353 0.00000 -0.00010 0.00012 0.00003 1.11356 D11 -3.04160 0.00000 -0.00008 0.00018 0.00010 -3.04150 D12 -0.80572 -0.00001 -0.00010 0.00008 -0.00002 -0.80573 D13 -2.95466 0.00000 -0.00004 0.00017 0.00013 -2.95454 D14 -0.82661 0.00001 -0.00002 0.00022 0.00020 -0.82641 D15 1.40927 0.00000 -0.00004 0.00013 0.00009 1.40936 D16 -0.94019 0.00000 -0.00008 0.00017 0.00009 -0.94011 D17 1.18786 0.00001 -0.00006 0.00022 0.00016 1.18802 D18 -2.85944 -0.00001 -0.00009 0.00013 0.00004 -2.85939 D19 2.41433 0.00000 -0.00010 0.00024 0.00014 2.41448 D20 0.32665 0.00000 -0.00010 0.00028 0.00017 0.32683 D21 -1.73896 0.00001 -0.00009 0.00024 0.00015 -1.73881 D22 1.04885 0.00000 0.00017 0.00025 0.00043 1.04928 D23 -0.95611 0.00000 0.00018 0.00025 0.00043 -0.95569 D24 -3.08247 0.00000 0.00017 0.00019 0.00037 -3.08211 D25 -3.12493 0.00000 0.00017 0.00028 0.00046 -3.12447 D26 1.15329 0.00000 0.00018 0.00028 0.00046 1.15375 D27 -0.97307 0.00000 0.00017 0.00022 0.00040 -0.97267 D28 -1.16572 0.00000 0.00018 0.00028 0.00046 -1.16526 D29 3.11250 0.00000 0.00018 0.00027 0.00046 3.11295 D30 0.98614 0.00000 0.00018 0.00022 0.00040 0.98654 D31 -1.09014 0.00000 -0.00002 -0.00004 -0.00007 -1.09021 D32 -3.08219 0.00000 -0.00001 -0.00006 -0.00008 -3.08227 D33 1.15332 0.00000 -0.00003 -0.00008 -0.00010 1.15321 D34 1.04798 0.00000 0.00001 0.00020 0.00021 1.04819 D35 -1.04250 0.00000 0.00000 0.00019 0.00019 -1.04231 D36 3.13916 0.00000 0.00001 0.00019 0.00020 3.13935 D37 -3.10155 0.00000 0.00001 0.00014 0.00014 -3.10141 D38 1.09116 0.00000 0.00000 0.00012 0.00013 1.09128 D39 -1.01037 0.00000 0.00001 0.00012 0.00013 -1.01024 D40 -1.06127 0.00000 0.00001 0.00014 0.00015 -1.06113 D41 3.13143 0.00000 0.00001 0.00012 0.00013 3.13156 D42 1.02990 0.00000 0.00001 0.00012 0.00013 1.03004 D43 -1.86920 0.00000 -0.00025 0.00025 0.00001 -1.86920 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.312900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5111 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0879 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5359 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4572 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0947 -DE/DX = 0.0 ! ! R9 R(7,9) 1.521 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4219 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0915 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5229 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0891 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3011 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4275 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9623 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.3269 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9723 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.6423 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.865 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9147 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0745 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8978 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6182 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.8238 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.716 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2754 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.0361 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.8434 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.6689 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.5168 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.759 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.362 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.8713 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.8384 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.1923 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.8247 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1058 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.7061 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9203 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.0455 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.6716 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7672 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.3437 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8524 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9922 -DE/DX = 0.0 ! ! A31 A(5,16,17) 113.1608 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.6401 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.6384 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -62.217 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.0719 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.1355 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.1915 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.5196 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.273 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.6481 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.0631 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.2705 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.8006 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -174.2707 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -46.1641 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -169.2898 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -47.3612 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 80.7455 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -53.8691 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 68.0596 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -163.8338 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 138.3311 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 18.7159 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -99.6353 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 60.0948 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.7814 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.6127 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -179.0453 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 66.0786 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -55.7528 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -66.7909 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 178.333 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 56.5016 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) -62.4605 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -176.5967 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) 66.0801 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.0447 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.7309 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 179.8603 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.7058 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.5187 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.8901 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.8065 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.418 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.0092 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -107.0975 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.044942 2.475175 -0.201174 2 6 0 1.641795 1.611712 -0.484274 3 1 0 1.670587 1.556868 -1.572616 4 1 0 2.655750 1.744881 -0.111658 5 6 0 1.033686 0.359249 0.103054 6 1 0 1.025926 0.383516 1.190641 7 6 0 -0.365844 0.040172 -0.443258 8 1 0 -0.269486 -0.162627 -1.514721 9 6 0 -1.035779 -1.139207 0.245097 10 1 0 -1.139611 -0.914329 1.308140 11 1 0 -0.365397 -1.995961 0.181416 12 6 0 -2.386005 -1.490395 -0.365360 13 1 0 -2.282752 -1.755435 -1.418630 14 1 0 -3.083736 -0.654539 -0.307412 15 1 0 -2.833886 -2.338816 0.150058 16 8 0 1.902103 -0.748305 -0.274535 17 8 0 2.094259 -1.599853 0.690267 18 8 0 -1.176072 1.208577 -0.451068 19 8 0 -1.336721 1.661388 0.893123 20 1 0 -2.252045 1.422881 1.070236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087174 0.000000 3 H 1.765099 1.090104 0.000000 4 H 1.770888 1.088431 1.772088 0.000000 5 C 2.137714 1.511097 2.155877 2.144101 0.000000 6 H 2.512478 2.166356 3.070494 2.491109 1.087886 7 C 2.824564 2.549908 2.779005 3.485115 1.535887 8 H 3.226627 2.804121 2.593048 3.763533 2.141916 9 C 4.194320 3.907549 4.230523 4.698152 2.558951 10 H 4.305698 4.162913 4.722582 4.846853 2.792391 11 H 4.703880 4.181778 4.454712 4.817377 2.740545 12 C 5.246342 5.085310 5.215287 5.995888 3.915978 13 H 5.518497 5.254785 5.159841 6.192673 4.217366 14 H 5.181928 5.243836 5.393946 6.223925 4.260212 15 H 6.192187 6.003396 6.199535 6.846983 4.715917 16 O 3.336304 2.383575 2.655642 2.609691 1.457188 17 O 4.301347 3.449408 3.907048 3.485054 2.303848 18 O 2.568973 2.846751 3.079391 3.884029 2.431345 19 O 2.744459 3.281958 3.890334 4.117813 2.817553 20 H 3.686994 4.196921 4.731772 5.058360 3.586472 6 7 8 9 10 6 H 0.000000 7 C 2.173600 0.000000 8 H 3.048828 1.094735 0.000000 9 C 2.731917 1.521046 2.153573 0.000000 10 H 2.527401 2.139435 3.048068 1.091518 0.000000 11 H 2.935341 2.129802 2.499439 1.089723 1.743227 12 C 4.192131 2.535696 2.750210 1.522860 2.164706 13 H 4.725544 2.801801 2.568952 2.168563 3.074005 14 H 4.495670 2.808561 3.101544 2.175844 2.541087 15 H 4.836534 3.478913 3.752790 2.163627 2.498177 16 O 2.048278 2.407020 2.568439 3.008982 3.432848 17 O 2.307696 3.166491 3.537638 3.194919 3.362978 18 O 2.867879 1.421866 1.957922 2.452839 2.757330 19 O 2.702513 2.314489 3.203706 2.890300 2.616373 20 H 3.440912 2.785732 3.623034 2.953719 2.599357 11 12 13 14 15 11 H 0.000000 12 C 2.153467 0.000000 13 H 2.508835 1.091002 0.000000 14 H 3.070461 1.090340 1.757370 0.000000 15 H 2.492383 1.089069 1.762062 1.763092 0.000000 16 O 2.627944 4.352794 4.453793 4.986829 5.013940 17 O 2.542781 4.604247 4.861057 5.357295 5.012435 18 O 3.365456 2.959010 3.308517 2.670397 3.961527 19 O 3.850480 3.552255 4.232476 3.139564 4.335353 20 H 4.004738 3.250548 4.036966 2.627794 3.916074 16 17 18 19 20 16 O 0.000000 17 O 1.301115 0.000000 18 O 3.651809 4.459259 0.000000 19 O 4.202383 4.737981 1.427478 0.000000 20 H 4.876413 5.307698 1.875636 0.962326 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.072397 2.468484 -0.134924 2 6 0 1.660756 1.608916 -0.446252 3 1 0 1.683273 1.585447 -1.535870 4 1 0 2.677733 1.723215 -0.075608 5 6 0 1.045743 0.344777 0.107936 6 1 0 1.044008 0.337539 1.195797 7 6 0 -0.359216 0.052735 -0.439558 8 1 0 -0.270237 -0.119645 -1.516968 9 6 0 -1.034923 -1.140798 0.218076 10 1 0 -1.131242 -0.946044 1.287751 11 1 0 -0.371808 -2.000605 0.125856 12 6 0 -2.391183 -1.463464 -0.394741 13 1 0 -2.295713 -1.698639 -1.455808 14 1 0 -3.081844 -0.624162 -0.308703 15 1 0 -2.843109 -2.322922 0.098378 16 8 0 1.903183 -0.758172 -0.306429 17 8 0 2.093648 -1.638844 0.632210 18 8 0 -1.160045 1.227230 -0.408986 19 8 0 -1.309839 1.642104 0.948635 20 1 0 -2.226090 1.405787 1.123879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375776 1.2796704 0.8888807 ********************************************************************** 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 -- -19.37495 -19.32760 -19.32349 -19.32295 -10.35734 Alpha occ. eigenvalues -- -10.35696 -10.29275 -10.28744 -10.28404 -1.30908 Alpha occ. eigenvalues -- -1.25075 -1.03860 -0.99198 -0.89214 -0.85349 Alpha occ. eigenvalues -- -0.79410 -0.71702 -0.70455 -0.64199 -0.63170 Alpha occ. eigenvalues -- -0.59743 -0.58172 -0.57639 -0.56048 -0.53638 Alpha occ. eigenvalues -- -0.51800 -0.50062 -0.49547 -0.48358 -0.45726 Alpha occ. eigenvalues -- -0.44729 -0.43676 -0.43270 -0.40774 -0.37732 Alpha occ. eigenvalues -- -0.36869 -0.35487 Alpha virt. eigenvalues -- 0.02625 0.03588 0.03619 0.04334 0.05222 Alpha virt. eigenvalues -- 0.05483 0.05972 0.06485 0.07150 0.07848 Alpha virt. eigenvalues -- 0.08016 0.08748 0.10560 0.10808 0.11024 Alpha virt. eigenvalues -- 0.11591 0.11836 0.12656 0.12900 0.13131 Alpha virt. eigenvalues -- 0.13408 0.13809 0.14542 0.14808 0.15133 Alpha virt. eigenvalues -- 0.15614 0.16317 0.16645 0.17051 0.18261 Alpha virt. eigenvalues -- 0.18471 0.18803 0.19077 0.20299 0.20531 Alpha virt. eigenvalues -- 0.21258 0.21967 0.22576 0.22654 0.23343 Alpha virt. eigenvalues -- 0.23878 0.24291 0.24528 0.24799 0.25165 Alpha virt. eigenvalues -- 0.25219 0.25843 0.26359 0.27107 0.27988 Alpha virt. eigenvalues -- 0.28128 0.29304 0.29544 0.29984 0.30638 Alpha virt. eigenvalues -- 0.31280 0.31417 0.32001 0.32315 0.33096 Alpha virt. eigenvalues -- 0.34020 0.34433 0.34494 0.35214 0.35683 Alpha virt. eigenvalues -- 0.35898 0.36315 0.37140 0.37971 0.38168 Alpha virt. eigenvalues -- 0.38727 0.39105 0.39273 0.39708 0.39937 Alpha virt. eigenvalues -- 0.40398 0.40718 0.40821 0.41658 0.42127 Alpha virt. eigenvalues -- 0.42942 0.43578 0.44164 0.44299 0.45212 Alpha virt. eigenvalues -- 0.45671 0.45979 0.46669 0.46971 0.47382 Alpha virt. eigenvalues -- 0.47697 0.48213 0.49175 0.49896 0.50587 Alpha virt. eigenvalues -- 0.50761 0.50974 0.51624 0.52145 0.52513 Alpha virt. eigenvalues -- 0.53505 0.53670 0.53937 0.54626 0.54816 Alpha virt. eigenvalues -- 0.56171 0.56658 0.57046 0.57293 0.57832 Alpha virt. eigenvalues -- 0.58551 0.59019 0.59792 0.60865 0.60956 Alpha virt. eigenvalues -- 0.61628 0.62482 0.63149 0.64236 0.65637 Alpha virt. eigenvalues -- 0.65850 0.66674 0.67594 0.68411 0.69589 Alpha virt. eigenvalues -- 0.70409 0.71878 0.72183 0.72866 0.73079 Alpha virt. eigenvalues -- 0.73491 0.74355 0.75036 0.75918 0.76065 Alpha virt. eigenvalues -- 0.76762 0.77680 0.78307 0.79157 0.79447 Alpha virt. eigenvalues -- 0.80292 0.81138 0.81295 0.82200 0.82626 Alpha virt. eigenvalues -- 0.82789 0.84377 0.84742 0.85317 0.85969 Alpha virt. eigenvalues -- 0.86624 0.86880 0.87866 0.88200 0.88771 Alpha virt. eigenvalues -- 0.89607 0.90047 0.90981 0.91374 0.92497 Alpha virt. eigenvalues -- 0.92852 0.93420 0.94326 0.94597 0.94685 Alpha virt. eigenvalues -- 0.95700 0.96432 0.97202 0.97557 0.98497 Alpha virt. eigenvalues -- 0.98542 0.99393 1.00050 1.00473 1.01133 Alpha virt. eigenvalues -- 1.01585 1.02900 1.03578 1.03883 1.04842 Alpha virt. eigenvalues -- 1.05176 1.06418 1.06721 1.07776 1.08428 Alpha virt. eigenvalues -- 1.08768 1.09287 1.09774 1.10271 1.10940 Alpha virt. eigenvalues -- 1.12829 1.13682 1.13762 1.14154 1.14396 Alpha virt. eigenvalues -- 1.15470 1.15927 1.16785 1.17330 1.18407 Alpha virt. eigenvalues -- 1.18989 1.20302 1.20841 1.21747 1.22472 Alpha virt. eigenvalues -- 1.23498 1.23875 1.24721 1.25365 1.25995 Alpha virt. eigenvalues -- 1.26884 1.27603 1.27805 1.29000 1.29578 Alpha virt. eigenvalues -- 1.30544 1.31956 1.32543 1.33379 1.33769 Alpha virt. eigenvalues -- 1.34806 1.35228 1.36393 1.36906 1.38267 Alpha virt. eigenvalues -- 1.38334 1.38829 1.39212 1.41472 1.42288 Alpha virt. eigenvalues -- 1.44064 1.44069 1.44865 1.45297 1.46605 Alpha virt. eigenvalues -- 1.47061 1.47583 1.48260 1.49751 1.50207 Alpha virt. eigenvalues -- 1.51419 1.51580 1.53157 1.53441 1.54429 Alpha virt. eigenvalues -- 1.55380 1.55567 1.56823 1.57400 1.58514 Alpha virt. eigenvalues -- 1.59069 1.59316 1.60018 1.61075 1.61394 Alpha virt. eigenvalues -- 1.61853 1.62469 1.62509 1.63731 1.64937 Alpha virt. eigenvalues -- 1.65895 1.66384 1.67040 1.68100 1.69072 Alpha virt. eigenvalues -- 1.69371 1.69971 1.70849 1.71530 1.71675 Alpha virt. eigenvalues -- 1.73258 1.74228 1.75229 1.76374 1.76786 Alpha virt. eigenvalues -- 1.78154 1.78571 1.79176 1.80417 1.81000 Alpha virt. eigenvalues -- 1.81913 1.82799 1.84117 1.85084 1.85371 Alpha virt. eigenvalues -- 1.86110 1.86843 1.87867 1.89977 1.90332 Alpha virt. eigenvalues -- 1.91300 1.91792 1.93148 1.93450 1.94450 Alpha virt. eigenvalues -- 1.96236 1.96778 1.98408 1.99490 2.01018 Alpha virt. eigenvalues -- 2.02134 2.03543 2.04057 2.05058 2.05571 Alpha virt. eigenvalues -- 2.07033 2.07154 2.08266 2.09535 2.11309 Alpha virt. eigenvalues -- 2.12328 2.12526 2.13659 2.13713 2.14917 Alpha virt. eigenvalues -- 2.15682 2.16538 2.17441 2.18262 2.18628 Alpha virt. eigenvalues -- 2.21427 2.22273 2.22617 2.23457 2.25938 Alpha virt. eigenvalues -- 2.26697 2.27029 2.27199 2.29034 2.29497 Alpha virt. eigenvalues -- 2.32058 2.32429 2.33107 2.34683 2.36721 Alpha virt. eigenvalues -- 2.37433 2.39175 2.39902 2.40913 2.42742 Alpha virt. eigenvalues -- 2.44507 2.46021 2.47102 2.47944 2.48775 Alpha virt. eigenvalues -- 2.50563 2.51948 2.54133 2.56415 2.57204 Alpha virt. eigenvalues -- 2.58048 2.59633 2.60582 2.62679 2.63308 Alpha virt. eigenvalues -- 2.67850 2.68558 2.70561 2.73886 2.75489 Alpha virt. eigenvalues -- 2.78088 2.78104 2.79152 2.81783 2.82858 Alpha virt. eigenvalues -- 2.83476 2.84424 2.86416 2.88173 2.89667 Alpha virt. eigenvalues -- 2.90734 2.93837 2.97661 3.00131 3.01276 Alpha virt. eigenvalues -- 3.04549 3.05847 3.08579 3.08805 3.09916 Alpha virt. eigenvalues -- 3.10818 3.13682 3.18300 3.18761 3.19813 Alpha virt. eigenvalues -- 3.21420 3.25443 3.26018 3.28036 3.28280 Alpha virt. eigenvalues -- 3.30047 3.30867 3.32248 3.33197 3.34572 Alpha virt. eigenvalues -- 3.36731 3.37461 3.40798 3.41234 3.42206 Alpha virt. eigenvalues -- 3.44636 3.45129 3.46658 3.47445 3.48308 Alpha virt. eigenvalues -- 3.49603 3.50830 3.53408 3.54010 3.55233 Alpha virt. eigenvalues -- 3.57053 3.57499 3.59597 3.60832 3.62245 Alpha virt. eigenvalues -- 3.63319 3.64049 3.65673 3.67021 3.68527 Alpha virt. eigenvalues -- 3.70180 3.70706 3.72082 3.72694 3.73660 Alpha virt. eigenvalues -- 3.74861 3.75459 3.75816 3.76629 3.77312 Alpha virt. eigenvalues -- 3.80682 3.82955 3.84390 3.84713 3.86449 Alpha virt. eigenvalues -- 3.87187 3.90189 3.91405 3.92944 3.95694 Alpha virt. eigenvalues -- 3.96260 3.97406 3.98753 3.99579 4.01172 Alpha virt. eigenvalues -- 4.02755 4.03380 4.04727 4.06026 4.07140 Alpha virt. eigenvalues -- 4.07863 4.09874 4.10752 4.11632 4.13351 Alpha virt. eigenvalues -- 4.14731 4.15944 4.16804 4.18909 4.20474 Alpha virt. eigenvalues -- 4.21522 4.22582 4.24044 4.25053 4.29153 Alpha virt. eigenvalues -- 4.30801 4.31156 4.32504 4.33870 4.35263 Alpha virt. eigenvalues -- 4.38190 4.38767 4.39808 4.40090 4.40857 Alpha virt. eigenvalues -- 4.41885 4.46475 4.47708 4.47861 4.49528 Alpha virt. eigenvalues -- 4.51013 4.53014 4.54187 4.56328 4.58770 Alpha virt. eigenvalues -- 4.59440 4.61213 4.62101 4.62445 4.63738 Alpha virt. eigenvalues -- 4.65144 4.65828 4.67455 4.68689 4.69615 Alpha virt. eigenvalues -- 4.71340 4.73321 4.74156 4.76654 4.79832 Alpha virt. eigenvalues -- 4.80961 4.82865 4.84224 4.87204 4.89645 Alpha virt. eigenvalues -- 4.90344 4.92159 4.92986 4.95675 4.98649 Alpha virt. eigenvalues -- 5.00066 5.01759 5.02895 5.03447 5.04927 Alpha virt. eigenvalues -- 5.06715 5.07889 5.10105 5.11005 5.11380 Alpha virt. eigenvalues -- 5.13381 5.16429 5.17712 5.19198 5.20305 Alpha virt. eigenvalues -- 5.20484 5.21876 5.24423 5.25570 5.26953 Alpha virt. eigenvalues -- 5.28042 5.29871 5.32865 5.35860 5.40344 Alpha virt. eigenvalues -- 5.41515 5.43299 5.44272 5.46704 5.48039 Alpha virt. eigenvalues -- 5.52790 5.53587 5.55607 5.57209 5.59260 Alpha virt. eigenvalues -- 5.60697 5.63972 5.68159 5.69919 5.72701 Alpha virt. eigenvalues -- 5.76186 5.77022 5.81588 5.84287 5.88505 Alpha virt. eigenvalues -- 5.91832 5.92538 5.93944 5.97174 5.98506 Alpha virt. eigenvalues -- 5.99738 6.00873 6.04110 6.08651 6.11144 Alpha virt. eigenvalues -- 6.20480 6.20682 6.22340 6.24404 6.27827 Alpha virt. eigenvalues -- 6.32615 6.33161 6.37676 6.39930 6.44634 Alpha virt. eigenvalues -- 6.45599 6.49782 6.50808 6.53730 6.55410 Alpha virt. eigenvalues -- 6.55717 6.58263 6.59728 6.62401 6.65075 Alpha virt. eigenvalues -- 6.68538 6.70358 6.72727 6.75189 6.78923 Alpha virt. eigenvalues -- 6.80530 6.82358 6.83154 6.90209 6.90704 Alpha virt. eigenvalues -- 6.93567 6.97085 6.99367 7.00858 7.02870 Alpha virt. eigenvalues -- 7.05247 7.09818 7.13083 7.15800 7.17379 Alpha virt. eigenvalues -- 7.20548 7.23951 7.27076 7.28389 7.36508 Alpha virt. eigenvalues -- 7.43268 7.48397 7.53805 7.61150 7.74263 Alpha virt. eigenvalues -- 7.83771 7.87946 7.90362 8.22483 8.32306 Alpha virt. eigenvalues -- 8.36741 13.56678 15.26112 15.47091 15.69698 Alpha virt. eigenvalues -- 17.33227 17.56991 17.81157 18.02981 19.15848 Beta occ. eigenvalues -- -19.36594 -19.32749 -19.32350 -19.30618 -10.35733 Beta occ. eigenvalues -- -10.35698 -10.29275 -10.28732 -10.28402 -1.28068 Beta occ. eigenvalues -- -1.25052 -1.03737 -0.96554 -0.88987 -0.83983 Beta occ. eigenvalues -- -0.79281 -0.71302 -0.70388 -0.63542 -0.61997 Beta occ. eigenvalues -- -0.57972 -0.57649 -0.56396 -0.54943 -0.51987 Beta occ. eigenvalues -- -0.51010 -0.49707 -0.48383 -0.47437 -0.45591 Beta occ. eigenvalues -- -0.44502 -0.43448 -0.43230 -0.39879 -0.36932 Beta occ. eigenvalues -- -0.34883 Beta virt. eigenvalues -- -0.03194 0.02628 0.03592 0.03629 0.04359 Beta virt. eigenvalues -- 0.05224 0.05523 0.05996 0.06489 0.07194 Beta virt. eigenvalues -- 0.07888 0.08017 0.08786 0.10582 0.10858 Beta virt. eigenvalues -- 0.11031 0.11609 0.11908 0.12719 0.12938 Beta virt. eigenvalues -- 0.13163 0.13446 0.13882 0.14607 0.14849 Beta virt. eigenvalues -- 0.15455 0.15690 0.16327 0.16756 0.17082 Beta virt. eigenvalues -- 0.18305 0.18547 0.18829 0.19157 0.20378 Beta virt. eigenvalues -- 0.20559 0.21683 0.22077 0.22581 0.22666 Beta virt. eigenvalues -- 0.23531 0.24220 0.24303 0.24593 0.24834 Beta virt. eigenvalues -- 0.25231 0.25371 0.25882 0.26411 0.27266 Beta virt. eigenvalues -- 0.28116 0.28294 0.29336 0.29706 0.30043 Beta virt. eigenvalues -- 0.30688 0.31454 0.31488 0.32123 0.32382 Beta virt. eigenvalues -- 0.33118 0.34058 0.34476 0.34541 0.35267 Beta virt. eigenvalues -- 0.35710 0.36017 0.36362 0.37167 0.38027 Beta virt. eigenvalues -- 0.38218 0.38760 0.39138 0.39305 0.39723 Beta virt. eigenvalues -- 0.39950 0.40429 0.40736 0.40862 0.41678 Beta virt. eigenvalues -- 0.42133 0.43046 0.43602 0.44222 0.44334 Beta virt. eigenvalues -- 0.45230 0.45689 0.45983 0.46705 0.46990 Beta virt. eigenvalues -- 0.47419 0.47742 0.48234 0.49187 0.49955 Beta virt. eigenvalues -- 0.50620 0.50810 0.50988 0.51640 0.52188 Beta virt. eigenvalues -- 0.52541 0.53523 0.53678 0.53983 0.54653 Beta virt. eigenvalues -- 0.54826 0.56264 0.56689 0.57107 0.57326 Beta virt. eigenvalues -- 0.57864 0.58565 0.59105 0.59858 0.60889 Beta virt. eigenvalues -- 0.61010 0.61741 0.62569 0.63206 0.64341 Beta virt. eigenvalues -- 0.65692 0.65946 0.66755 0.67694 0.68450 Beta virt. eigenvalues -- 0.69617 0.70448 0.71927 0.72224 0.72880 Beta virt. eigenvalues -- 0.73188 0.73531 0.74373 0.75098 0.75969 Beta virt. eigenvalues -- 0.76085 0.76801 0.77787 0.78385 0.79233 Beta virt. eigenvalues -- 0.79554 0.80453 0.81227 0.81353 0.82277 Beta virt. eigenvalues -- 0.82714 0.82876 0.84477 0.84785 0.85464 Beta virt. eigenvalues -- 0.86099 0.86737 0.86998 0.87944 0.88370 Beta virt. eigenvalues -- 0.88817 0.89634 0.90189 0.91066 0.91496 Beta virt. eigenvalues -- 0.92530 0.92954 0.93550 0.94391 0.94647 Beta virt. eigenvalues -- 0.94766 0.95754 0.96499 0.97305 0.97641 Beta virt. eigenvalues -- 0.98595 0.98619 0.99488 1.00115 1.00518 Beta virt. eigenvalues -- 1.01190 1.01685 1.02962 1.03687 1.03944 Beta virt. eigenvalues -- 1.04930 1.05199 1.06511 1.06880 1.07902 Beta virt. eigenvalues -- 1.08475 1.08781 1.09376 1.09799 1.10393 Beta virt. eigenvalues -- 1.10962 1.12965 1.13768 1.13837 1.14184 Beta virt. eigenvalues -- 1.14468 1.15494 1.15992 1.16823 1.17390 Beta virt. eigenvalues -- 1.18425 1.19065 1.20364 1.20866 1.21757 Beta virt. eigenvalues -- 1.22583 1.23519 1.24005 1.24760 1.25432 Beta virt. eigenvalues -- 1.26043 1.26933 1.27728 1.27843 1.29156 Beta virt. eigenvalues -- 1.29617 1.30615 1.32021 1.32573 1.33415 Beta virt. eigenvalues -- 1.33862 1.34868 1.35291 1.36469 1.36930 Beta virt. eigenvalues -- 1.38360 1.38429 1.38911 1.39276 1.41591 Beta virt. eigenvalues -- 1.42388 1.44095 1.44130 1.44917 1.45498 Beta virt. eigenvalues -- 1.46677 1.47150 1.47620 1.48311 1.49861 Beta virt. eigenvalues -- 1.50251 1.51503 1.51679 1.53298 1.53593 Beta virt. eigenvalues -- 1.54543 1.55536 1.55622 1.56855 1.57433 Beta virt. eigenvalues -- 1.58573 1.59091 1.59414 1.60076 1.61130 Beta virt. eigenvalues -- 1.61416 1.61948 1.62487 1.62597 1.63857 Beta virt. eigenvalues -- 1.64998 1.65952 1.66432 1.67090 1.68161 Beta virt. eigenvalues -- 1.69132 1.69443 1.70103 1.70909 1.71607 Beta virt. eigenvalues -- 1.71736 1.73304 1.74295 1.75290 1.76448 Beta virt. eigenvalues -- 1.76821 1.78193 1.78601 1.79263 1.80480 Beta virt. eigenvalues -- 1.81064 1.81973 1.82876 1.84212 1.85190 Beta virt. eigenvalues -- 1.85441 1.86154 1.86913 1.87985 1.90067 Beta virt. eigenvalues -- 1.90408 1.91345 1.91860 1.93302 1.93521 Beta virt. eigenvalues -- 1.94657 1.96476 1.96848 1.98508 1.99577 Beta virt. eigenvalues -- 2.01232 2.02423 2.03633 2.04325 2.05239 Beta virt. eigenvalues -- 2.05816 2.07181 2.07260 2.08534 2.09818 Beta virt. eigenvalues -- 2.11548 2.12434 2.12662 2.13854 2.14339 Beta virt. eigenvalues -- 2.15121 2.15865 2.17061 2.17978 2.18585 Beta virt. eigenvalues -- 2.19224 2.21608 2.22328 2.23129 2.23789 Beta virt. eigenvalues -- 2.26148 2.26961 2.27226 2.27635 2.29354 Beta virt. eigenvalues -- 2.29791 2.32231 2.32578 2.33637 2.35223 Beta virt. eigenvalues -- 2.37028 2.37712 2.39540 2.40266 2.41272 Beta virt. eigenvalues -- 2.43006 2.44704 2.46359 2.47333 2.48170 Beta virt. eigenvalues -- 2.49012 2.50896 2.52200 2.54376 2.56703 Beta virt. eigenvalues -- 2.57356 2.58320 2.59958 2.60855 2.63116 Beta virt. eigenvalues -- 2.63532 2.68063 2.68718 2.70740 2.74085 Beta virt. eigenvalues -- 2.75776 2.78168 2.78337 2.79372 2.82052 Beta virt. eigenvalues -- 2.83022 2.83749 2.84774 2.86660 2.88385 Beta virt. eigenvalues -- 2.89943 2.90896 2.94043 2.97859 3.00651 Beta virt. eigenvalues -- 3.01439 3.04772 3.06052 3.08728 3.09087 Beta virt. eigenvalues -- 3.10119 3.11062 3.13825 3.18381 3.19074 Beta virt. eigenvalues -- 3.19924 3.21462 3.25521 3.26393 3.28079 Beta virt. eigenvalues -- 3.28427 3.30174 3.31246 3.32973 3.33490 Beta virt. eigenvalues -- 3.34925 3.36916 3.37621 3.40972 3.41637 Beta virt. eigenvalues -- 3.42279 3.44749 3.45231 3.46682 3.47488 Beta virt. eigenvalues -- 3.48384 3.49658 3.50899 3.53507 3.54088 Beta virt. eigenvalues -- 3.55291 3.57120 3.57538 3.59653 3.60897 Beta virt. eigenvalues -- 3.62376 3.63466 3.64157 3.65711 3.67055 Beta virt. eigenvalues -- 3.68583 3.70210 3.70821 3.72133 3.72767 Beta virt. eigenvalues -- 3.73687 3.74920 3.75498 3.75973 3.76644 Beta virt. eigenvalues -- 3.77345 3.80722 3.83017 3.84436 3.84771 Beta virt. eigenvalues -- 3.86468 3.87245 3.90283 3.91442 3.93027 Beta virt. eigenvalues -- 3.95734 3.96299 3.97442 3.98845 3.99665 Beta virt. eigenvalues -- 4.01228 4.02817 4.03480 4.04753 4.06151 Beta virt. eigenvalues -- 4.07218 4.07939 4.09981 4.10808 4.11752 Beta virt. eigenvalues -- 4.13454 4.14801 4.16057 4.16867 4.19052 Beta virt. eigenvalues -- 4.20591 4.21607 4.22775 4.24125 4.25222 Beta virt. eigenvalues -- 4.29201 4.31189 4.31359 4.32576 4.33973 Beta virt. eigenvalues -- 4.35304 4.38347 4.39090 4.40120 4.40298 Beta virt. eigenvalues -- 4.41455 4.42093 4.46840 4.47861 4.47924 Beta virt. eigenvalues -- 4.49568 4.51603 4.53246 4.54375 4.56399 Beta virt. eigenvalues -- 4.58807 4.59486 4.61791 4.62137 4.62620 Beta virt. eigenvalues -- 4.64077 4.65556 4.66026 4.68222 4.68726 Beta virt. eigenvalues -- 4.70226 4.71622 4.73403 4.74440 4.76891 Beta virt. eigenvalues -- 4.80176 4.81120 4.83166 4.84349 4.87506 Beta virt. eigenvalues -- 4.89780 4.90411 4.92267 4.93360 4.95793 Beta virt. eigenvalues -- 4.98746 5.00141 5.01862 5.03007 5.03638 Beta virt. eigenvalues -- 5.05043 5.06754 5.07986 5.10159 5.11084 Beta virt. eigenvalues -- 5.11403 5.13448 5.16491 5.17801 5.19260 Beta virt. eigenvalues -- 5.20324 5.20569 5.21966 5.24482 5.25618 Beta virt. eigenvalues -- 5.27000 5.28089 5.29949 5.32962 5.35957 Beta virt. eigenvalues -- 5.40389 5.41555 5.43339 5.44283 5.46839 Beta virt. eigenvalues -- 5.48064 5.52859 5.53658 5.55703 5.57283 Beta virt. eigenvalues -- 5.59307 5.60774 5.64006 5.68249 5.70083 Beta virt. eigenvalues -- 5.72835 5.76389 5.77295 5.81901 5.84682 Beta virt. eigenvalues -- 5.88670 5.92375 5.93161 5.94072 5.97846 Beta virt. eigenvalues -- 5.99261 5.99910 6.01138 6.04776 6.09071 Beta virt. eigenvalues -- 6.11331 6.21153 6.22267 6.23106 6.25477 Beta virt. eigenvalues -- 6.31394 6.32858 6.36140 6.38214 6.40156 Beta virt. eigenvalues -- 6.44780 6.48128 6.49911 6.50947 6.53985 Beta virt. eigenvalues -- 6.55791 6.56444 6.59916 6.60181 6.64285 Beta virt. eigenvalues -- 6.66945 6.69157 6.71434 6.73783 6.75636 Beta virt. eigenvalues -- 6.79106 6.81936 6.85827 6.87828 6.90382 Beta virt. eigenvalues -- 6.92525 6.93848 6.99277 7.00884 7.00994 Beta virt. eigenvalues -- 7.03166 7.06932 7.10395 7.13462 7.17298 Beta virt. eigenvalues -- 7.20554 7.22487 7.24927 7.28042 7.30011 Beta virt. eigenvalues -- 7.37380 7.44309 7.49808 7.55310 7.61210 Beta virt. eigenvalues -- 7.74305 7.83957 7.88711 7.91637 8.22498 Beta virt. eigenvalues -- 8.33290 8.36783 13.59461 15.27069 15.47219 Beta virt. eigenvalues -- 15.70035 17.33235 17.57000 17.81180 18.03000 Beta virt. eigenvalues -- 19.15866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.330609 0.330488 -0.008466 -0.005401 0.002128 0.008191 2 C 0.330488 6.409538 0.415528 0.465544 -0.324461 -0.161732 3 H -0.008466 0.415528 0.430392 -0.014605 -0.028019 -0.008746 4 H -0.005401 0.465544 -0.014605 0.401057 -0.039237 -0.034726 5 C 0.002128 -0.324461 -0.028019 -0.039237 6.058586 0.341073 6 H 0.008191 -0.161732 -0.008746 -0.034726 0.341073 0.663743 7 C 0.000977 0.043593 -0.014560 -0.015974 -0.216102 -0.036722 8 H 0.008040 -0.058730 -0.037384 -0.001179 -0.163010 0.006378 9 C -0.003046 0.010504 0.009269 0.001132 0.107795 -0.024202 10 H 0.000976 0.006178 0.000303 0.000241 -0.033816 -0.035240 11 H -0.001456 0.005449 0.002806 -0.000453 0.029544 0.021017 12 C 0.001181 -0.010958 -0.001117 -0.000756 -0.035419 0.003302 13 H -0.000238 -0.001091 0.000055 0.000059 0.009910 0.000382 14 H 0.000275 0.000321 -0.000230 -0.000034 -0.002088 0.001339 15 H 0.000190 0.000198 0.000006 -0.000035 -0.002651 -0.000846 16 O -0.004867 0.031977 0.012577 0.021987 -0.068430 -0.100803 17 O -0.001454 -0.007228 -0.000894 -0.003211 -0.039586 -0.011797 18 O 0.009880 -0.030160 0.002541 -0.001736 0.032022 0.003400 19 O -0.007952 0.017867 -0.001109 0.002846 -0.001577 0.002609 20 H 0.001318 0.000644 -0.000063 -0.000064 0.000401 -0.003783 7 8 9 10 11 12 1 H 0.000977 0.008040 -0.003046 0.000976 -0.001456 0.001181 2 C 0.043593 -0.058730 0.010504 0.006178 0.005449 -0.010958 3 H -0.014560 -0.037384 0.009269 0.000303 0.002806 -0.001117 4 H -0.015974 -0.001179 0.001132 0.000241 -0.000453 -0.000756 5 C -0.216102 -0.163010 0.107795 -0.033816 0.029544 -0.035419 6 H -0.036722 0.006378 -0.024202 -0.035240 0.021017 0.003302 7 C 6.047634 0.065009 -0.246178 -0.067136 -0.070168 0.090554 8 H 0.065009 0.859378 -0.148819 0.028708 -0.036604 0.007098 9 C -0.246178 -0.148819 6.116043 0.479952 0.377204 -0.142156 10 H -0.067136 0.028708 0.479952 0.564829 -0.086029 -0.022717 11 H -0.070168 -0.036604 0.377204 -0.086029 0.566595 -0.137066 12 C 0.090554 0.007098 -0.142156 -0.022717 -0.137066 6.085078 13 H 0.000967 -0.017008 0.026328 -0.000469 -0.017302 0.416444 14 H -0.013815 -0.007441 0.002390 -0.016417 0.011943 0.356881 15 H -0.003505 0.005061 -0.041628 0.013237 -0.018121 0.437420 16 O 0.029276 0.035624 0.013684 0.008989 -0.043426 0.007915 17 O 0.004196 -0.005041 0.035670 -0.001302 -0.028899 -0.002439 18 O -0.228664 0.046212 -0.009726 -0.001518 -0.004397 -0.005196 19 O -0.146596 -0.001230 -0.014967 0.026233 -0.006053 0.010538 20 H 0.001831 0.002639 0.000197 0.001826 0.003339 0.000876 13 14 15 16 17 18 1 H -0.000238 0.000275 0.000190 -0.004867 -0.001454 0.009880 2 C -0.001091 0.000321 0.000198 0.031977 -0.007228 -0.030160 3 H 0.000055 -0.000230 0.000006 0.012577 -0.000894 0.002541 4 H 0.000059 -0.000034 -0.000035 0.021987 -0.003211 -0.001736 5 C 0.009910 -0.002088 -0.002651 -0.068430 -0.039586 0.032022 6 H 0.000382 0.001339 -0.000846 -0.100803 -0.011797 0.003400 7 C 0.000967 -0.013815 -0.003505 0.029276 0.004196 -0.228664 8 H -0.017008 -0.007441 0.005061 0.035624 -0.005041 0.046212 9 C 0.026328 0.002390 -0.041628 0.013684 0.035670 -0.009726 10 H -0.000469 -0.016417 0.013237 0.008989 -0.001302 -0.001518 11 H -0.017302 0.011943 -0.018121 -0.043426 -0.028899 -0.004397 12 C 0.416444 0.356881 0.437420 0.007915 -0.002439 -0.005196 13 H 0.364698 0.006844 -0.000559 -0.000500 -0.000168 -0.004151 14 H 0.006844 0.359182 -0.016957 -0.000413 0.000623 0.004724 15 H -0.000559 -0.016957 0.365098 0.001063 -0.000552 0.000114 16 O -0.000500 -0.000413 0.001063 8.597536 -0.301746 0.007046 17 O -0.000168 0.000623 -0.000552 -0.301746 8.738896 -0.000555 18 O -0.004151 0.004724 0.000114 0.007046 -0.000555 8.911282 19 O -0.000011 0.004274 0.002418 0.007608 -0.001036 -0.227087 20 H -0.001210 0.004409 -0.000034 -0.001126 0.000084 0.025802 19 20 1 H -0.007952 0.001318 2 C 0.017867 0.000644 3 H -0.001109 -0.000063 4 H 0.002846 -0.000064 5 C -0.001577 0.000401 6 H 0.002609 -0.003783 7 C -0.146596 0.001831 8 H -0.001230 0.002639 9 C -0.014967 0.000197 10 H 0.026233 0.001826 11 H -0.006053 0.003339 12 C 0.010538 0.000876 13 H -0.000011 -0.001210 14 H 0.004274 0.004409 15 H 0.002418 -0.000034 16 O 0.007608 -0.001126 17 O -0.001036 0.000084 18 O -0.227087 0.025802 19 O 8.495600 0.141355 20 H 0.141355 0.687294 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000986 -0.004509 0.002531 -0.004760 0.009786 0.001229 2 C -0.004509 0.046141 -0.003023 0.024763 -0.056974 -0.011633 3 H 0.002531 -0.003023 -0.005006 0.000421 0.000727 -0.000252 4 H -0.004760 0.024763 0.000421 0.016998 -0.039439 -0.004360 5 C 0.009786 -0.056974 0.000727 -0.039439 0.047676 0.009375 6 H 0.001229 -0.011633 -0.000252 -0.004360 0.009375 0.006683 7 C -0.004937 0.020712 0.005763 0.003754 0.002078 0.005683 8 H -0.000098 -0.008931 0.000838 -0.002546 0.014668 0.001624 9 C 0.000230 -0.001055 -0.000215 -0.000493 0.003622 -0.000391 10 H -0.000169 -0.000501 0.000088 -0.000114 0.007283 0.002435 11 H 0.000204 -0.003558 -0.000492 -0.000458 -0.000665 -0.002798 12 C 0.000033 0.000676 0.000081 0.000135 -0.002770 0.000382 13 H 0.000021 0.000080 -0.000017 -0.000017 -0.000792 -0.000017 14 H 0.000017 0.000503 0.000056 0.000030 -0.002457 -0.000079 15 H -0.000017 -0.000078 -0.000001 0.000026 0.001126 0.000109 16 O -0.001358 0.016505 -0.001532 0.015549 -0.041826 -0.005988 17 O 0.000585 -0.006275 -0.000361 -0.004078 0.020779 -0.001574 18 O 0.000426 -0.004650 -0.000409 -0.002229 0.003311 0.001942 19 O 0.000028 -0.000638 -0.000115 0.000140 -0.000902 -0.001079 20 H 0.000051 0.000179 -0.000024 0.000031 -0.000683 -0.000079 7 8 9 10 11 12 1 H -0.004937 -0.000098 0.000230 -0.000169 0.000204 0.000033 2 C 0.020712 -0.008931 -0.001055 -0.000501 -0.003558 0.000676 3 H 0.005763 0.000838 -0.000215 0.000088 -0.000492 0.000081 4 H 0.003754 -0.002546 -0.000493 -0.000114 -0.000458 0.000135 5 C 0.002078 0.014668 0.003622 0.007283 -0.000665 -0.002770 6 H 0.005683 0.001624 -0.000391 0.002435 -0.002798 0.000382 7 C 0.057513 -0.032536 -0.018774 -0.009002 -0.006732 0.009883 8 H -0.032536 0.008886 0.005880 -0.000459 0.006277 -0.004539 9 C -0.018774 0.005880 0.019314 0.001036 -0.000886 -0.008174 10 H -0.009002 -0.000459 0.001036 -0.001528 0.005725 -0.003287 11 H -0.006732 0.006277 -0.000886 0.005725 0.001059 -0.004244 12 C 0.009883 -0.004539 -0.008174 -0.003287 -0.004244 0.015448 13 H 0.001406 -0.000938 0.000179 -0.000358 -0.001073 0.000587 14 H 0.001470 -0.001312 -0.000444 -0.000424 -0.002044 0.002076 15 H -0.000106 0.000368 -0.000430 0.000089 0.001524 -0.001274 16 O -0.025067 0.012552 -0.003367 -0.001577 0.015698 -0.002294 17 O 0.007323 -0.005309 0.005087 -0.000194 -0.010441 0.001582 18 O -0.014351 0.007063 0.003156 0.000079 0.002109 -0.002155 19 O 0.001589 0.000583 -0.000030 0.000754 -0.000178 -0.000253 20 H 0.000844 -0.000013 -0.000036 0.000082 -0.000181 0.000062 13 14 15 16 17 18 1 H 0.000021 0.000017 -0.000017 -0.001358 0.000585 0.000426 2 C 0.000080 0.000503 -0.000078 0.016505 -0.006275 -0.004650 3 H -0.000017 0.000056 -0.000001 -0.001532 -0.000361 -0.000409 4 H -0.000017 0.000030 0.000026 0.015549 -0.004078 -0.002229 5 C -0.000792 -0.002457 0.001126 -0.041826 0.020779 0.003311 6 H -0.000017 -0.000079 0.000109 -0.005988 -0.001574 0.001942 7 C 0.001406 0.001470 -0.000106 -0.025067 0.007323 -0.014351 8 H -0.000938 -0.001312 0.000368 0.012552 -0.005309 0.007063 9 C 0.000179 -0.000444 -0.000430 -0.003367 0.005087 0.003156 10 H -0.000358 -0.000424 0.000089 -0.001577 -0.000194 0.000079 11 H -0.001073 -0.002044 0.001524 0.015698 -0.010441 0.002109 12 C 0.000587 0.002076 -0.001274 -0.002294 0.001582 -0.002155 13 H 0.000887 0.001647 -0.001379 -0.000472 0.000427 -0.000170 14 H 0.001647 0.003800 -0.002088 -0.000440 0.000360 -0.000315 15 H -0.001379 -0.002088 0.002264 0.000056 -0.000116 -0.000006 16 O -0.000472 -0.000440 0.000056 0.486675 -0.169086 0.001062 17 O 0.000427 0.000360 -0.000116 -0.169086 0.864085 -0.000991 18 O -0.000170 -0.000315 -0.000006 0.001062 -0.000991 0.009812 19 O -0.000094 -0.000512 0.000152 0.000440 -0.000037 0.000243 20 H 0.000011 0.000055 0.000020 0.000016 0.000030 -0.000106 19 20 1 H 0.000028 0.000051 2 C -0.000638 0.000179 3 H -0.000115 -0.000024 4 H 0.000140 0.000031 5 C -0.000902 -0.000683 6 H -0.001079 -0.000079 7 C 0.001589 0.000844 8 H 0.000583 -0.000013 9 C -0.000030 -0.000036 10 H 0.000754 0.000082 11 H -0.000178 -0.000181 12 C -0.000253 0.000062 13 H -0.000094 0.000011 14 H -0.000512 0.000055 15 H 0.000152 0.000020 16 O 0.000440 0.000016 17 O -0.000037 0.000030 18 O 0.000243 -0.000106 19 O -0.000216 -0.000244 20 H -0.000244 0.000038 Mulliken charges and spin densities: 1 2 1 H 0.338627 0.000278 2 C -1.143470 0.007733 3 H 0.241716 -0.000942 4 H 0.224545 0.003352 5 C 0.372938 -0.026077 6 H 0.367163 0.001213 7 C 0.775382 0.006513 8 H 0.412297 0.002057 9 C -0.549446 0.004209 10 H 0.133172 -0.000041 11 H 0.432074 -0.001153 12 C -1.059466 0.001953 13 H 0.217022 -0.000080 14 H 0.304191 -0.000102 15 H 0.260082 0.000238 16 O -0.253971 0.295545 17 O -0.373560 0.701797 18 O -0.529832 0.003823 19 O -0.303730 -0.000369 20 H 0.134266 0.000053 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.338582 0.010421 5 C 0.740101 -0.024864 7 C 1.187679 0.008570 9 C 0.015801 0.003014 12 C -0.278171 0.002010 16 O -0.253971 0.295545 17 O -0.373560 0.701797 18 O -0.529832 0.003823 19 O -0.169465 -0.000316 Electronic spatial extent (au): = 1359.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1610 Y= 0.6757 Z= 0.0311 Tot= 2.2644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0206 YY= -59.0166 ZZ= -53.6857 XY= 6.0519 XZ= -3.1643 YZ= 1.4724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5537 YY= -3.4423 ZZ= 1.8886 XY= 6.0519 XZ= -3.1643 YZ= 1.4724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1451 YYY= 0.7829 ZZZ= 1.9441 XYY= -3.5160 XXY= 17.4751 XXZ= 10.0697 XZZ= -1.8215 YZZ= 1.6819 YYZ= -0.0051 XYZ= -2.0283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.6145 YYYY= -618.2220 ZZZZ= -161.8993 XXXY= -25.8381 XXXZ= -24.7441 YYYX= -9.4525 YYYZ= 1.1076 ZZZX= -7.3918 ZZZY= 4.3131 XXYY= -261.3241 XXZZ= -176.5425 YYZZ= -132.0031 XXYZ= 13.4897 YYXZ= -8.7121 ZZXY= -10.1572 N-N= 5.072054610369D+02 E-N=-2.181253406486D+03 KE= 4.950159547576D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00038 1.68135 0.59995 0.56084 2 C(13) 0.00521 5.85261 2.08836 1.95222 3 H(1) -0.00011 -0.49151 -0.17538 -0.16395 4 H(1) -0.00015 -0.68423 -0.24415 -0.22823 5 C(13) -0.01041 -11.70299 -4.17592 -3.90370 6 H(1) 0.00064 2.87599 1.02622 0.95933 7 C(13) 0.01530 17.19893 6.13701 5.73695 8 H(1) -0.00002 -0.09880 -0.03525 -0.03296 9 C(13) 0.00114 1.27958 0.45659 0.42682 10 H(1) 0.00007 0.31318 0.11175 0.10447 11 H(1) 0.00006 0.27150 0.09688 0.09056 12 C(13) 0.00069 0.77093 0.27509 0.25715 13 H(1) -0.00002 -0.08113 -0.02895 -0.02706 14 H(1) -0.00001 -0.05874 -0.02096 -0.01959 15 H(1) -0.00002 -0.09989 -0.03564 -0.03332 16 O(17) 0.04191 -25.40355 -9.06462 -8.47371 17 O(17) 0.03973 -24.08493 -8.59410 -8.03387 18 O(17) 0.00108 -0.65407 -0.23339 -0.21817 19 O(17) 0.00004 -0.02658 -0.00948 -0.00887 20 H(1) 0.00003 0.11440 0.04082 0.03816 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001886 0.004441 -0.002554 2 Atom -0.008845 0.016247 -0.007402 3 Atom -0.004201 0.004703 -0.000502 4 Atom -0.003721 0.008963 -0.005242 5 Atom 0.002668 0.008865 -0.011534 6 Atom -0.003345 0.007560 -0.004215 7 Atom 0.020139 -0.009320 -0.010819 8 Atom 0.003095 -0.003626 0.000531 9 Atom 0.010381 -0.005779 -0.004602 10 Atom 0.005754 -0.003297 -0.002457 11 Atom 0.014894 -0.006701 -0.008193 12 Atom 0.004219 -0.002188 -0.002031 13 Atom 0.002170 -0.001395 -0.000775 14 Atom 0.002026 -0.000903 -0.001123 15 Atom 0.002197 -0.000980 -0.001216 16 Atom 0.791569 -0.163905 -0.627665 17 Atom 1.486775 -0.375064 -1.111711 18 Atom 0.018859 -0.008413 -0.010446 19 Atom 0.001863 0.000733 -0.002596 20 Atom 0.001074 -0.000218 -0.000856 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001990 -0.000174 -0.000188 2 Atom -0.000774 0.000169 -0.006639 3 Atom -0.000930 0.000590 -0.005500 4 Atom 0.003527 0.000155 -0.000646 5 Atom -0.009705 -0.002022 0.001330 6 Atom -0.010858 -0.006479 0.009259 7 Atom -0.000254 0.007821 -0.000216 8 Atom -0.003802 0.006703 -0.002105 9 Atom -0.000743 -0.000069 -0.000391 10 Atom -0.001556 -0.003181 0.000171 11 Atom 0.004863 0.002728 -0.000785 12 Atom 0.000458 0.001298 0.000062 13 Atom 0.000405 0.001479 0.000162 14 Atom -0.000395 0.000312 -0.000050 15 Atom 0.000720 0.000139 -0.000080 16 Atom 0.995791 0.595687 0.409157 17 Atom 1.842822 1.071458 0.685331 18 Atom -0.012475 0.005850 -0.001187 19 Atom -0.002796 -0.001002 -0.000001 20 Atom -0.001408 -0.000607 0.000326 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.458 -0.520 -0.486 0.5984 0.1865 0.7792 1 H(1) Bbb -0.0023 -1.219 -0.435 -0.406 0.7519 0.2050 -0.6265 Bcc 0.0050 2.677 0.955 0.893 -0.2765 0.9608 -0.0175 Baa -0.0091 -1.227 -0.438 -0.409 0.1165 0.2546 0.9600 2 C(13) Bbb -0.0089 -1.190 -0.424 -0.397 0.9928 -0.0011 -0.1201 Bcc 0.0180 2.416 0.862 0.806 -0.0295 0.9671 -0.2529 Baa -0.0043 -2.293 -0.818 -0.765 0.9961 0.0723 -0.0500 3 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.0036 0.5352 0.8447 Bcc 0.0083 4.419 1.577 1.474 -0.0879 0.8416 -0.5329 Baa -0.0054 -2.878 -1.027 -0.960 -0.3601 0.1300 0.9238 4 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 0.8988 -0.2171 0.3809 Bcc 0.0099 5.283 1.885 1.762 0.2501 0.9675 -0.0387 Baa -0.0118 -1.586 -0.566 -0.529 0.1394 0.0018 0.9902 5 C(13) Bbb -0.0043 -0.580 -0.207 -0.194 0.7948 0.5962 -0.1130 Bcc 0.0161 2.166 0.773 0.722 -0.5906 0.8028 0.0817 Baa -0.0104 -5.571 -1.988 -1.858 0.8286 0.2396 0.5059 6 H(1) Bbb -0.0092 -4.889 -1.745 -1.631 -0.2840 -0.5989 0.7487 Bcc 0.0196 10.460 3.732 3.489 -0.4824 0.7641 0.4283 Baa -0.0127 -1.703 -0.608 -0.568 -0.2312 0.0449 0.9719 7 C(13) Bbb -0.0093 -1.250 -0.446 -0.417 0.0196 0.9989 -0.0414 Bcc 0.0220 2.953 1.054 0.985 0.9727 -0.0095 0.2318 Baa -0.0058 -3.071 -1.096 -1.024 0.6102 0.6672 -0.4272 8 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.2689 0.6817 0.6804 Bcc 0.0100 5.326 1.901 1.777 0.7452 -0.3003 0.5954 Baa -0.0059 -0.796 -0.284 -0.265 0.0448 0.9577 0.2843 9 C(13) Bbb -0.0045 -0.602 -0.215 -0.201 -0.0098 -0.2841 0.9587 Bcc 0.0104 1.398 0.499 0.466 0.9989 -0.0457 -0.0034 Baa -0.0039 -2.066 -0.737 -0.689 0.3255 0.6882 0.6484 10 H(1) Bbb -0.0032 -1.705 -0.608 -0.569 -0.1226 0.7106 -0.6928 Bcc 0.0071 3.771 1.346 1.258 0.9376 -0.1460 -0.3157 Baa -0.0095 -5.056 -1.804 -1.687 -0.2041 0.5805 0.7883 11 H(1) Bbb -0.0067 -3.585 -1.279 -1.196 -0.1008 0.7885 -0.6067 Bcc 0.0162 8.641 3.083 2.882 0.9738 0.2033 0.1024 Baa -0.0023 -0.309 -0.110 -0.103 -0.2065 0.3365 0.9188 12 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 0.0024 0.9392 -0.3434 Bcc 0.0045 0.605 0.216 0.202 0.9784 0.0687 0.1948 Baa -0.0014 -0.769 -0.274 -0.256 -0.1388 0.9880 0.0684 13 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 -0.3699 -0.1158 0.9218 Bcc 0.0028 1.510 0.539 0.504 0.9187 0.1026 0.3815 Baa -0.0012 -0.616 -0.220 -0.205 -0.0911 0.0527 0.9944 14 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.1355 0.9900 -0.0400 Bcc 0.0021 1.125 0.402 0.375 0.9866 -0.1311 0.0973 Baa -0.0013 -0.690 -0.246 -0.230 -0.1450 0.5440 0.8265 15 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.1555 0.8124 -0.5620 Bcc 0.0024 1.257 0.449 0.419 0.9771 0.2100 0.0332 Baa -0.8669 62.725 22.382 20.923 -0.0582 -0.4394 0.8964 16 O(17) Bbb -0.7806 56.487 20.156 18.842 -0.5908 0.7390 0.3239 Bcc 1.6475 -119.212 -42.538 -39.765 0.8047 0.5107 0.3025 Baa -1.5277 110.547 39.446 36.874 -0.2252 0.7381 -0.6360 17 O(17) Bbb -1.4848 107.442 38.338 35.839 -0.5367 0.4508 0.7132 Bcc 3.0126 -217.989 -77.784 -72.713 0.8132 0.5020 0.2947 Baa -0.0137 0.991 0.354 0.331 0.3897 0.8306 -0.3978 18 O(17) Bbb -0.0110 0.795 0.284 0.265 0.0032 0.4308 0.9025 Bcc 0.0247 -1.787 -0.637 -0.596 0.9209 -0.3530 0.1652 Baa -0.0030 0.215 0.077 0.072 0.3349 0.2533 0.9076 19 O(17) Bbb -0.0013 0.092 0.033 0.031 0.5333 0.7431 -0.4042 Bcc 0.0042 -0.307 -0.109 -0.102 0.7768 -0.6194 -0.1138 Baa -0.0011 -0.609 -0.217 -0.203 0.5682 0.7359 0.3681 20 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.0279 -0.4299 0.9024 Bcc 0.0021 1.139 0.406 0.380 0.8224 -0.5231 -0.2238 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.0449421 433,2.4751748019,-0.2011740024\C,1.6417947571,1.6117117128,-0.48427408 77\H,1.6705871919,1.5568678042,-1.5726163167\H,2.6557503313,1.74488075 87,-0.111657825\C,1.0336856561,0.3592491717,0.1030537445\H,1.025926473 1,0.3835159966,1.1906410773\C,-0.3658438597,0.0401716235,-0.4432583577 \H,-0.2694860732,-0.1626267524,-1.5147210265\C,-1.0357792314,-1.139207 1295,0.2450972384\H,-1.139610688,-0.9143285884,1.3081398642\H,-0.36539 67464,-1.9959610914,0.1814164385\C,-2.3860051218,-1.4903954841,-0.3653 598671\H,-2.2827523824,-1.7554351147,-1.4186299754\H,-3.0837359508,-0. 6545394065,-0.3074122447\H,-2.8338858318,-2.3388163174,0.1500577078\O, 1.9021025795,-0.7483048095,-0.27453518\O,2.0942587519,-1.5998527922,0. 6902667026\O,-1.1760719825,1.2085773085,-0.4510677116\O,-1.3367212021, 1.661387975,0.8931227671\H,-2.2520448142,1.4228813333,1.0702360545\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.8622699\S2=0.754687\S2-1=0.\S 2A=0.750014\RMSD=3.980e-09\RMSF=8.286e-06\Dipole=-0.8523304,0.2592341, -0.0000437\Quadrupole=1.1103069,-2.4209971,1.3106902,4.4517122,-2.4927 649,1.2115025\PG=C01 [X(C5H11O4)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 3 days 12 hours 7 minutes 29.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 22:19:45 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: "23-hp-rs-avtz-16ooh-p22.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.0449421433,2.4751748019,-0.2011740024 C,0,1.6417947571,1.6117117128,-0.4842740877 H,0,1.6705871919,1.5568678042,-1.5726163167 H,0,2.6557503313,1.7448807587,-0.111657825 C,0,1.0336856561,0.3592491717,0.1030537445 H,0,1.0259264731,0.3835159966,1.1906410773 C,0,-0.3658438597,0.0401716235,-0.4432583577 H,0,-0.2694860732,-0.1626267524,-1.5147210265 C,0,-1.0357792314,-1.1392071295,0.2450972384 H,0,-1.139610688,-0.9143285884,1.3081398642 H,0,-0.3653967464,-1.9959610914,0.1814164385 C,0,-2.3860051218,-1.4903954841,-0.3653598671 H,0,-2.2827523824,-1.7554351147,-1.4186299754 H,0,-3.0837359508,-0.6545394065,-0.3074122447 H,0,-2.8338858318,-2.3388163174,0.1500577078 O,0,1.9021025795,-0.7483048095,-0.27453518 O,0,2.0942587519,-1.5998527922,0.6902667026 O,0,-1.1760719825,1.2085773085,-0.4510677116 O,0,-1.3367212021,1.661387975,0.8931227671 H,0,-2.2520448142,1.4228813333,1.0702360545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5111 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0879 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5359 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4572 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0947 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.521 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4219 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5229 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3011 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4275 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9623 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3269 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9723 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.6423 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.865 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9147 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0745 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8978 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6182 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.8238 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.716 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2754 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.0361 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.8434 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.6689 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.5168 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.759 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.362 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.8713 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.8384 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.1923 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8247 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1058 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.7061 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9203 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.0455 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.6716 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7672 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.3437 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8524 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9922 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 113.1608 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.6401 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.6384 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -62.217 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.0719 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.1355 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.1915 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.5196 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.273 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.6481 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.0631 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.2705 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 63.8006 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -174.2707 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -46.1641 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -169.2898 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -47.3612 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 80.7455 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -53.8691 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 68.0596 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -163.8338 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 138.3311 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 18.7159 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -99.6353 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 60.0948 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -54.7814 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.6127 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -179.0453 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 66.0786 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -55.7528 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -66.7909 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 178.333 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 56.5016 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) -62.4605 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -176.5967 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) 66.0801 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.0447 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.7309 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 179.8603 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.7058 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.5187 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.8901 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.8065 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.418 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.0092 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -107.0975 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.044942 2.475175 -0.201174 2 6 0 1.641795 1.611712 -0.484274 3 1 0 1.670587 1.556868 -1.572616 4 1 0 2.655750 1.744881 -0.111658 5 6 0 1.033686 0.359249 0.103054 6 1 0 1.025926 0.383516 1.190641 7 6 0 -0.365844 0.040172 -0.443258 8 1 0 -0.269486 -0.162627 -1.514721 9 6 0 -1.035779 -1.139207 0.245097 10 1 0 -1.139611 -0.914329 1.308140 11 1 0 -0.365397 -1.995961 0.181416 12 6 0 -2.386005 -1.490395 -0.365360 13 1 0 -2.282752 -1.755435 -1.418630 14 1 0 -3.083736 -0.654539 -0.307412 15 1 0 -2.833886 -2.338816 0.150058 16 8 0 1.902103 -0.748305 -0.274535 17 8 0 2.094259 -1.599853 0.690267 18 8 0 -1.176072 1.208577 -0.451068 19 8 0 -1.336721 1.661388 0.893123 20 1 0 -2.252045 1.422881 1.070236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087174 0.000000 3 H 1.765099 1.090104 0.000000 4 H 1.770888 1.088431 1.772088 0.000000 5 C 2.137714 1.511097 2.155877 2.144101 0.000000 6 H 2.512478 2.166356 3.070494 2.491109 1.087886 7 C 2.824564 2.549908 2.779005 3.485115 1.535887 8 H 3.226627 2.804121 2.593048 3.763533 2.141916 9 C 4.194320 3.907549 4.230523 4.698152 2.558951 10 H 4.305698 4.162913 4.722582 4.846853 2.792391 11 H 4.703880 4.181778 4.454712 4.817377 2.740545 12 C 5.246342 5.085310 5.215287 5.995888 3.915978 13 H 5.518497 5.254785 5.159841 6.192673 4.217366 14 H 5.181928 5.243836 5.393946 6.223925 4.260212 15 H 6.192187 6.003396 6.199535 6.846983 4.715917 16 O 3.336304 2.383575 2.655642 2.609691 1.457188 17 O 4.301347 3.449408 3.907048 3.485054 2.303848 18 O 2.568973 2.846751 3.079391 3.884029 2.431345 19 O 2.744459 3.281958 3.890334 4.117813 2.817553 20 H 3.686994 4.196921 4.731772 5.058360 3.586472 6 7 8 9 10 6 H 0.000000 7 C 2.173600 0.000000 8 H 3.048828 1.094735 0.000000 9 C 2.731917 1.521046 2.153573 0.000000 10 H 2.527401 2.139435 3.048068 1.091518 0.000000 11 H 2.935341 2.129802 2.499439 1.089723 1.743227 12 C 4.192131 2.535696 2.750210 1.522860 2.164706 13 H 4.725544 2.801801 2.568952 2.168563 3.074005 14 H 4.495670 2.808561 3.101544 2.175844 2.541087 15 H 4.836534 3.478913 3.752790 2.163627 2.498177 16 O 2.048278 2.407020 2.568439 3.008982 3.432848 17 O 2.307696 3.166491 3.537638 3.194919 3.362978 18 O 2.867879 1.421866 1.957922 2.452839 2.757330 19 O 2.702513 2.314489 3.203706 2.890300 2.616373 20 H 3.440912 2.785732 3.623034 2.953719 2.599357 11 12 13 14 15 11 H 0.000000 12 C 2.153467 0.000000 13 H 2.508835 1.091002 0.000000 14 H 3.070461 1.090340 1.757370 0.000000 15 H 2.492383 1.089069 1.762062 1.763092 0.000000 16 O 2.627944 4.352794 4.453793 4.986829 5.013940 17 O 2.542781 4.604247 4.861057 5.357295 5.012435 18 O 3.365456 2.959010 3.308517 2.670397 3.961527 19 O 3.850480 3.552255 4.232476 3.139564 4.335353 20 H 4.004738 3.250548 4.036966 2.627794 3.916074 16 17 18 19 20 16 O 0.000000 17 O 1.301115 0.000000 18 O 3.651809 4.459259 0.000000 19 O 4.202383 4.737981 1.427478 0.000000 20 H 4.876413 5.307698 1.875636 0.962326 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.072397 2.468484 -0.134924 2 6 0 1.660756 1.608916 -0.446252 3 1 0 1.683273 1.585447 -1.535870 4 1 0 2.677733 1.723215 -0.075608 5 6 0 1.045743 0.344777 0.107936 6 1 0 1.044008 0.337539 1.195797 7 6 0 -0.359216 0.052735 -0.439558 8 1 0 -0.270237 -0.119645 -1.516968 9 6 0 -1.034923 -1.140798 0.218076 10 1 0 -1.131242 -0.946044 1.287751 11 1 0 -0.371808 -2.000605 0.125856 12 6 0 -2.391183 -1.463464 -0.394741 13 1 0 -2.295713 -1.698639 -1.455808 14 1 0 -3.081844 -0.624162 -0.308703 15 1 0 -2.843109 -2.322922 0.098378 16 8 0 1.903183 -0.758172 -0.306429 17 8 0 2.093648 -1.638844 0.632210 18 8 0 -1.160045 1.227230 -0.408986 19 8 0 -1.309839 1.642104 0.948635 20 1 0 -2.226090 1.405787 1.123879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9375776 1.2796704 0.8888807 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 507.2179102091 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 = 507.2054610369 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.20D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p22.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.862269921 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 0.73371995D+02 **** Warning!!: The largest beta MO coefficient is 0.73345968D+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= 6.14D+01 1.55D+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= 1.16D+01 4.04D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.17D-01 1.28D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-02 1.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-04 9.49D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-06 8.50D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-08 7.42D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-10 6.47D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-12 7.53D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.15D-14 8.26D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.95D-15 3.23D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-15 4.41D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-15 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 476 with 63 vectors. Isotropic polarizability for W= 0.000000 82.58 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 -- -19.37495 -19.32760 -19.32349 -19.32295 -10.35734 Alpha occ. eigenvalues -- -10.35696 -10.29275 -10.28744 -10.28404 -1.30908 Alpha occ. eigenvalues -- -1.25075 -1.03860 -0.99198 -0.89214 -0.85349 Alpha occ. eigenvalues -- -0.79410 -0.71702 -0.70455 -0.64199 -0.63170 Alpha occ. eigenvalues -- -0.59743 -0.58172 -0.57639 -0.56048 -0.53638 Alpha occ. eigenvalues -- -0.51800 -0.50062 -0.49547 -0.48358 -0.45726 Alpha occ. eigenvalues -- -0.44729 -0.43676 -0.43270 -0.40774 -0.37732 Alpha occ. eigenvalues -- -0.36869 -0.35487 Alpha virt. eigenvalues -- 0.02625 0.03588 0.03619 0.04334 0.05222 Alpha virt. eigenvalues -- 0.05483 0.05972 0.06485 0.07150 0.07848 Alpha virt. eigenvalues -- 0.08016 0.08748 0.10560 0.10808 0.11024 Alpha virt. eigenvalues -- 0.11591 0.11836 0.12656 0.12900 0.13131 Alpha virt. eigenvalues -- 0.13408 0.13809 0.14542 0.14808 0.15133 Alpha virt. eigenvalues -- 0.15614 0.16317 0.16645 0.17051 0.18261 Alpha virt. eigenvalues -- 0.18471 0.18803 0.19077 0.20299 0.20531 Alpha virt. eigenvalues -- 0.21258 0.21967 0.22576 0.22654 0.23343 Alpha virt. eigenvalues -- 0.23878 0.24291 0.24528 0.24799 0.25165 Alpha virt. eigenvalues -- 0.25219 0.25843 0.26359 0.27107 0.27988 Alpha virt. eigenvalues -- 0.28128 0.29304 0.29544 0.29984 0.30638 Alpha virt. eigenvalues -- 0.31280 0.31417 0.32001 0.32315 0.33096 Alpha virt. eigenvalues -- 0.34020 0.34433 0.34494 0.35214 0.35683 Alpha virt. eigenvalues -- 0.35898 0.36315 0.37140 0.37971 0.38168 Alpha virt. eigenvalues -- 0.38727 0.39105 0.39273 0.39708 0.39937 Alpha virt. eigenvalues -- 0.40398 0.40718 0.40821 0.41658 0.42127 Alpha virt. eigenvalues -- 0.42942 0.43578 0.44164 0.44299 0.45212 Alpha virt. eigenvalues -- 0.45671 0.45979 0.46669 0.46971 0.47382 Alpha virt. eigenvalues -- 0.47697 0.48213 0.49175 0.49896 0.50587 Alpha virt. eigenvalues -- 0.50761 0.50974 0.51624 0.52145 0.52513 Alpha virt. eigenvalues -- 0.53504 0.53670 0.53937 0.54626 0.54816 Alpha virt. eigenvalues -- 0.56171 0.56658 0.57046 0.57293 0.57832 Alpha virt. eigenvalues -- 0.58551 0.59019 0.59792 0.60865 0.60956 Alpha virt. eigenvalues -- 0.61628 0.62482 0.63149 0.64236 0.65637 Alpha virt. eigenvalues -- 0.65850 0.66674 0.67594 0.68411 0.69589 Alpha virt. eigenvalues -- 0.70409 0.71878 0.72183 0.72866 0.73079 Alpha virt. eigenvalues -- 0.73491 0.74355 0.75036 0.75918 0.76065 Alpha virt. eigenvalues -- 0.76762 0.77680 0.78307 0.79157 0.79447 Alpha virt. eigenvalues -- 0.80292 0.81138 0.81295 0.82200 0.82626 Alpha virt. eigenvalues -- 0.82789 0.84377 0.84742 0.85317 0.85969 Alpha virt. eigenvalues -- 0.86624 0.86880 0.87866 0.88200 0.88771 Alpha virt. eigenvalues -- 0.89607 0.90047 0.90981 0.91374 0.92497 Alpha virt. eigenvalues -- 0.92852 0.93420 0.94326 0.94597 0.94685 Alpha virt. eigenvalues -- 0.95700 0.96432 0.97202 0.97557 0.98497 Alpha virt. eigenvalues -- 0.98542 0.99393 1.00050 1.00473 1.01133 Alpha virt. eigenvalues -- 1.01585 1.02900 1.03578 1.03883 1.04842 Alpha virt. eigenvalues -- 1.05176 1.06418 1.06721 1.07776 1.08428 Alpha virt. eigenvalues -- 1.08768 1.09287 1.09774 1.10271 1.10940 Alpha virt. eigenvalues -- 1.12829 1.13682 1.13762 1.14154 1.14396 Alpha virt. eigenvalues -- 1.15470 1.15927 1.16785 1.17330 1.18407 Alpha virt. eigenvalues -- 1.18989 1.20302 1.20841 1.21747 1.22472 Alpha virt. eigenvalues -- 1.23498 1.23875 1.24721 1.25365 1.25995 Alpha virt. eigenvalues -- 1.26884 1.27603 1.27805 1.29000 1.29578 Alpha virt. eigenvalues -- 1.30544 1.31956 1.32543 1.33379 1.33769 Alpha virt. eigenvalues -- 1.34806 1.35228 1.36393 1.36906 1.38267 Alpha virt. eigenvalues -- 1.38334 1.38829 1.39212 1.41472 1.42288 Alpha virt. eigenvalues -- 1.44064 1.44069 1.44865 1.45297 1.46605 Alpha virt. eigenvalues -- 1.47061 1.47583 1.48260 1.49751 1.50207 Alpha virt. eigenvalues -- 1.51419 1.51580 1.53157 1.53441 1.54429 Alpha virt. eigenvalues -- 1.55380 1.55567 1.56823 1.57400 1.58514 Alpha virt. eigenvalues -- 1.59069 1.59316 1.60018 1.61075 1.61394 Alpha virt. eigenvalues -- 1.61853 1.62469 1.62509 1.63731 1.64937 Alpha virt. eigenvalues -- 1.65895 1.66384 1.67040 1.68100 1.69072 Alpha virt. eigenvalues -- 1.69371 1.69971 1.70849 1.71530 1.71675 Alpha virt. eigenvalues -- 1.73258 1.74228 1.75229 1.76374 1.76786 Alpha virt. eigenvalues -- 1.78154 1.78571 1.79176 1.80417 1.81000 Alpha virt. eigenvalues -- 1.81913 1.82799 1.84117 1.85084 1.85371 Alpha virt. eigenvalues -- 1.86110 1.86843 1.87867 1.89977 1.90332 Alpha virt. eigenvalues -- 1.91300 1.91792 1.93148 1.93450 1.94450 Alpha virt. eigenvalues -- 1.96236 1.96778 1.98408 1.99490 2.01018 Alpha virt. eigenvalues -- 2.02134 2.03543 2.04057 2.05058 2.05571 Alpha virt. eigenvalues -- 2.07033 2.07154 2.08266 2.09535 2.11309 Alpha virt. eigenvalues -- 2.12328 2.12526 2.13659 2.13713 2.14917 Alpha virt. eigenvalues -- 2.15682 2.16538 2.17441 2.18262 2.18628 Alpha virt. eigenvalues -- 2.21427 2.22273 2.22617 2.23457 2.25938 Alpha virt. eigenvalues -- 2.26697 2.27029 2.27199 2.29034 2.29497 Alpha virt. eigenvalues -- 2.32058 2.32429 2.33107 2.34683 2.36721 Alpha virt. eigenvalues -- 2.37433 2.39175 2.39902 2.40913 2.42742 Alpha virt. eigenvalues -- 2.44507 2.46021 2.47102 2.47944 2.48775 Alpha virt. eigenvalues -- 2.50563 2.51948 2.54133 2.56415 2.57204 Alpha virt. eigenvalues -- 2.58048 2.59633 2.60582 2.62679 2.63308 Alpha virt. eigenvalues -- 2.67850 2.68558 2.70561 2.73886 2.75489 Alpha virt. eigenvalues -- 2.78088 2.78104 2.79152 2.81783 2.82858 Alpha virt. eigenvalues -- 2.83476 2.84424 2.86416 2.88173 2.89667 Alpha virt. eigenvalues -- 2.90734 2.93837 2.97661 3.00131 3.01276 Alpha virt. eigenvalues -- 3.04549 3.05847 3.08579 3.08805 3.09916 Alpha virt. eigenvalues -- 3.10818 3.13682 3.18300 3.18761 3.19813 Alpha virt. eigenvalues -- 3.21420 3.25443 3.26018 3.28036 3.28280 Alpha virt. eigenvalues -- 3.30047 3.30867 3.32248 3.33197 3.34572 Alpha virt. eigenvalues -- 3.36731 3.37461 3.40798 3.41234 3.42206 Alpha virt. eigenvalues -- 3.44636 3.45129 3.46658 3.47445 3.48308 Alpha virt. eigenvalues -- 3.49603 3.50830 3.53408 3.54010 3.55233 Alpha virt. eigenvalues -- 3.57053 3.57499 3.59597 3.60832 3.62245 Alpha virt. eigenvalues -- 3.63319 3.64049 3.65673 3.67021 3.68527 Alpha virt. eigenvalues -- 3.70180 3.70706 3.72082 3.72694 3.73660 Alpha virt. eigenvalues -- 3.74861 3.75459 3.75816 3.76629 3.77312 Alpha virt. eigenvalues -- 3.80682 3.82955 3.84390 3.84713 3.86449 Alpha virt. eigenvalues -- 3.87187 3.90189 3.91405 3.92944 3.95694 Alpha virt. eigenvalues -- 3.96260 3.97406 3.98753 3.99579 4.01172 Alpha virt. eigenvalues -- 4.02755 4.03380 4.04727 4.06026 4.07140 Alpha virt. eigenvalues -- 4.07863 4.09874 4.10752 4.11632 4.13351 Alpha virt. eigenvalues -- 4.14731 4.15944 4.16804 4.18909 4.20474 Alpha virt. eigenvalues -- 4.21522 4.22582 4.24044 4.25053 4.29153 Alpha virt. eigenvalues -- 4.30801 4.31156 4.32504 4.33870 4.35263 Alpha virt. eigenvalues -- 4.38190 4.38767 4.39808 4.40090 4.40857 Alpha virt. eigenvalues -- 4.41885 4.46475 4.47708 4.47861 4.49528 Alpha virt. eigenvalues -- 4.51013 4.53014 4.54187 4.56328 4.58770 Alpha virt. eigenvalues -- 4.59440 4.61213 4.62101 4.62445 4.63738 Alpha virt. eigenvalues -- 4.65144 4.65828 4.67455 4.68689 4.69615 Alpha virt. eigenvalues -- 4.71340 4.73321 4.74156 4.76654 4.79832 Alpha virt. eigenvalues -- 4.80961 4.82865 4.84224 4.87204 4.89645 Alpha virt. eigenvalues -- 4.90344 4.92159 4.92986 4.95675 4.98649 Alpha virt. eigenvalues -- 5.00066 5.01759 5.02895 5.03447 5.04927 Alpha virt. eigenvalues -- 5.06715 5.07889 5.10105 5.11005 5.11380 Alpha virt. eigenvalues -- 5.13381 5.16429 5.17712 5.19198 5.20305 Alpha virt. eigenvalues -- 5.20484 5.21876 5.24423 5.25570 5.26953 Alpha virt. eigenvalues -- 5.28042 5.29871 5.32865 5.35860 5.40344 Alpha virt. eigenvalues -- 5.41515 5.43299 5.44272 5.46704 5.48039 Alpha virt. eigenvalues -- 5.52790 5.53587 5.55607 5.57209 5.59260 Alpha virt. eigenvalues -- 5.60697 5.63972 5.68159 5.69919 5.72701 Alpha virt. eigenvalues -- 5.76186 5.77022 5.81588 5.84287 5.88505 Alpha virt. eigenvalues -- 5.91832 5.92538 5.93944 5.97174 5.98506 Alpha virt. eigenvalues -- 5.99738 6.00873 6.04110 6.08651 6.11144 Alpha virt. eigenvalues -- 6.20480 6.20682 6.22340 6.24404 6.27827 Alpha virt. eigenvalues -- 6.32615 6.33161 6.37676 6.39930 6.44634 Alpha virt. eigenvalues -- 6.45599 6.49782 6.50808 6.53730 6.55410 Alpha virt. eigenvalues -- 6.55717 6.58263 6.59728 6.62401 6.65075 Alpha virt. eigenvalues -- 6.68538 6.70358 6.72727 6.75189 6.78923 Alpha virt. eigenvalues -- 6.80530 6.82358 6.83154 6.90209 6.90704 Alpha virt. eigenvalues -- 6.93567 6.97085 6.99367 7.00858 7.02870 Alpha virt. eigenvalues -- 7.05247 7.09818 7.13083 7.15800 7.17379 Alpha virt. eigenvalues -- 7.20548 7.23951 7.27076 7.28389 7.36508 Alpha virt. eigenvalues -- 7.43268 7.48397 7.53805 7.61150 7.74263 Alpha virt. eigenvalues -- 7.83771 7.87946 7.90362 8.22483 8.32306 Alpha virt. eigenvalues -- 8.36741 13.56678 15.26112 15.47091 15.69698 Alpha virt. eigenvalues -- 17.33227 17.56991 17.81157 18.02981 19.15848 Beta occ. eigenvalues -- -19.36594 -19.32749 -19.32350 -19.30618 -10.35733 Beta occ. eigenvalues -- -10.35698 -10.29275 -10.28732 -10.28402 -1.28068 Beta occ. eigenvalues -- -1.25052 -1.03737 -0.96554 -0.88987 -0.83983 Beta occ. eigenvalues -- -0.79281 -0.71302 -0.70388 -0.63542 -0.61997 Beta occ. eigenvalues -- -0.57972 -0.57649 -0.56396 -0.54943 -0.51987 Beta occ. eigenvalues -- -0.51010 -0.49707 -0.48383 -0.47437 -0.45591 Beta occ. eigenvalues -- -0.44502 -0.43448 -0.43230 -0.39879 -0.36932 Beta occ. eigenvalues -- -0.34883 Beta virt. eigenvalues -- -0.03194 0.02628 0.03592 0.03629 0.04359 Beta virt. eigenvalues -- 0.05224 0.05523 0.05996 0.06489 0.07194 Beta virt. eigenvalues -- 0.07888 0.08017 0.08786 0.10582 0.10858 Beta virt. eigenvalues -- 0.11031 0.11609 0.11908 0.12719 0.12938 Beta virt. eigenvalues -- 0.13163 0.13446 0.13882 0.14607 0.14849 Beta virt. eigenvalues -- 0.15455 0.15690 0.16327 0.16756 0.17082 Beta virt. eigenvalues -- 0.18305 0.18547 0.18829 0.19157 0.20378 Beta virt. eigenvalues -- 0.20559 0.21683 0.22077 0.22581 0.22666 Beta virt. eigenvalues -- 0.23531 0.24220 0.24303 0.24593 0.24834 Beta virt. eigenvalues -- 0.25231 0.25371 0.25882 0.26411 0.27266 Beta virt. eigenvalues -- 0.28116 0.28294 0.29336 0.29706 0.30043 Beta virt. eigenvalues -- 0.30688 0.31454 0.31488 0.32123 0.32382 Beta virt. eigenvalues -- 0.33118 0.34058 0.34476 0.34541 0.35267 Beta virt. eigenvalues -- 0.35710 0.36017 0.36362 0.37167 0.38027 Beta virt. eigenvalues -- 0.38218 0.38760 0.39138 0.39305 0.39723 Beta virt. eigenvalues -- 0.39950 0.40429 0.40736 0.40862 0.41678 Beta virt. eigenvalues -- 0.42133 0.43046 0.43602 0.44222 0.44334 Beta virt. eigenvalues -- 0.45230 0.45689 0.45983 0.46705 0.46990 Beta virt. eigenvalues -- 0.47419 0.47742 0.48234 0.49187 0.49955 Beta virt. eigenvalues -- 0.50620 0.50810 0.50988 0.51640 0.52188 Beta virt. eigenvalues -- 0.52541 0.53523 0.53678 0.53983 0.54653 Beta virt. eigenvalues -- 0.54826 0.56264 0.56689 0.57107 0.57326 Beta virt. eigenvalues -- 0.57864 0.58565 0.59105 0.59858 0.60889 Beta virt. eigenvalues -- 0.61010 0.61741 0.62569 0.63206 0.64341 Beta virt. eigenvalues -- 0.65692 0.65946 0.66755 0.67694 0.68450 Beta virt. eigenvalues -- 0.69617 0.70448 0.71927 0.72224 0.72880 Beta virt. eigenvalues -- 0.73188 0.73531 0.74373 0.75098 0.75969 Beta virt. eigenvalues -- 0.76085 0.76801 0.77787 0.78385 0.79233 Beta virt. eigenvalues -- 0.79554 0.80453 0.81227 0.81353 0.82277 Beta virt. eigenvalues -- 0.82714 0.82876 0.84477 0.84785 0.85464 Beta virt. eigenvalues -- 0.86099 0.86737 0.86998 0.87944 0.88370 Beta virt. eigenvalues -- 0.88817 0.89634 0.90189 0.91066 0.91496 Beta virt. eigenvalues -- 0.92530 0.92954 0.93550 0.94391 0.94647 Beta virt. eigenvalues -- 0.94766 0.95754 0.96499 0.97305 0.97641 Beta virt. eigenvalues -- 0.98595 0.98619 0.99488 1.00115 1.00518 Beta virt. eigenvalues -- 1.01190 1.01685 1.02962 1.03687 1.03944 Beta virt. eigenvalues -- 1.04930 1.05199 1.06511 1.06880 1.07902 Beta virt. eigenvalues -- 1.08475 1.08781 1.09376 1.09799 1.10393 Beta virt. eigenvalues -- 1.10962 1.12965 1.13768 1.13837 1.14184 Beta virt. eigenvalues -- 1.14468 1.15494 1.15992 1.16823 1.17390 Beta virt. eigenvalues -- 1.18425 1.19065 1.20364 1.20866 1.21757 Beta virt. eigenvalues -- 1.22583 1.23519 1.24005 1.24760 1.25432 Beta virt. eigenvalues -- 1.26043 1.26933 1.27728 1.27843 1.29156 Beta virt. eigenvalues -- 1.29617 1.30615 1.32021 1.32573 1.33415 Beta virt. eigenvalues -- 1.33862 1.34868 1.35291 1.36469 1.36930 Beta virt. eigenvalues -- 1.38360 1.38429 1.38911 1.39276 1.41591 Beta virt. eigenvalues -- 1.42388 1.44095 1.44130 1.44917 1.45498 Beta virt. eigenvalues -- 1.46677 1.47150 1.47620 1.48311 1.49861 Beta virt. eigenvalues -- 1.50251 1.51503 1.51679 1.53298 1.53593 Beta virt. eigenvalues -- 1.54543 1.55536 1.55622 1.56855 1.57433 Beta virt. eigenvalues -- 1.58573 1.59091 1.59414 1.60076 1.61130 Beta virt. eigenvalues -- 1.61416 1.61948 1.62487 1.62597 1.63857 Beta virt. eigenvalues -- 1.64998 1.65952 1.66432 1.67090 1.68161 Beta virt. eigenvalues -- 1.69132 1.69443 1.70103 1.70909 1.71607 Beta virt. eigenvalues -- 1.71736 1.73304 1.74295 1.75290 1.76448 Beta virt. eigenvalues -- 1.76821 1.78193 1.78601 1.79263 1.80480 Beta virt. eigenvalues -- 1.81064 1.81973 1.82876 1.84212 1.85190 Beta virt. eigenvalues -- 1.85441 1.86154 1.86913 1.87985 1.90067 Beta virt. eigenvalues -- 1.90408 1.91345 1.91860 1.93302 1.93521 Beta virt. eigenvalues -- 1.94657 1.96476 1.96848 1.98508 1.99577 Beta virt. eigenvalues -- 2.01232 2.02423 2.03633 2.04325 2.05239 Beta virt. eigenvalues -- 2.05816 2.07181 2.07260 2.08534 2.09818 Beta virt. eigenvalues -- 2.11548 2.12434 2.12662 2.13854 2.14339 Beta virt. eigenvalues -- 2.15121 2.15865 2.17061 2.17978 2.18585 Beta virt. eigenvalues -- 2.19224 2.21608 2.22328 2.23129 2.23789 Beta virt. eigenvalues -- 2.26148 2.26961 2.27226 2.27635 2.29354 Beta virt. eigenvalues -- 2.29791 2.32231 2.32578 2.33637 2.35223 Beta virt. eigenvalues -- 2.37028 2.37712 2.39540 2.40266 2.41272 Beta virt. eigenvalues -- 2.43006 2.44704 2.46359 2.47333 2.48170 Beta virt. eigenvalues -- 2.49012 2.50896 2.52200 2.54376 2.56703 Beta virt. eigenvalues -- 2.57356 2.58320 2.59958 2.60855 2.63116 Beta virt. eigenvalues -- 2.63532 2.68063 2.68718 2.70740 2.74085 Beta virt. eigenvalues -- 2.75776 2.78168 2.78337 2.79372 2.82052 Beta virt. eigenvalues -- 2.83022 2.83749 2.84774 2.86660 2.88385 Beta virt. eigenvalues -- 2.89943 2.90896 2.94043 2.97859 3.00651 Beta virt. eigenvalues -- 3.01439 3.04772 3.06052 3.08728 3.09087 Beta virt. eigenvalues -- 3.10119 3.11062 3.13825 3.18381 3.19074 Beta virt. eigenvalues -- 3.19924 3.21462 3.25521 3.26393 3.28079 Beta virt. eigenvalues -- 3.28427 3.30174 3.31246 3.32973 3.33490 Beta virt. eigenvalues -- 3.34925 3.36916 3.37621 3.40972 3.41637 Beta virt. eigenvalues -- 3.42279 3.44749 3.45231 3.46682 3.47488 Beta virt. eigenvalues -- 3.48384 3.49658 3.50899 3.53507 3.54088 Beta virt. eigenvalues -- 3.55291 3.57120 3.57538 3.59653 3.60897 Beta virt. eigenvalues -- 3.62376 3.63466 3.64157 3.65711 3.67055 Beta virt. eigenvalues -- 3.68583 3.70210 3.70821 3.72133 3.72767 Beta virt. eigenvalues -- 3.73687 3.74920 3.75498 3.75973 3.76644 Beta virt. eigenvalues -- 3.77345 3.80722 3.83017 3.84436 3.84771 Beta virt. eigenvalues -- 3.86468 3.87245 3.90283 3.91442 3.93027 Beta virt. eigenvalues -- 3.95734 3.96299 3.97442 3.98845 3.99665 Beta virt. eigenvalues -- 4.01228 4.02817 4.03480 4.04753 4.06151 Beta virt. eigenvalues -- 4.07218 4.07939 4.09981 4.10808 4.11752 Beta virt. eigenvalues -- 4.13454 4.14801 4.16057 4.16867 4.19052 Beta virt. eigenvalues -- 4.20591 4.21607 4.22775 4.24125 4.25222 Beta virt. eigenvalues -- 4.29201 4.31189 4.31359 4.32576 4.33973 Beta virt. eigenvalues -- 4.35304 4.38347 4.39090 4.40120 4.40298 Beta virt. eigenvalues -- 4.41455 4.42093 4.46840 4.47861 4.47924 Beta virt. eigenvalues -- 4.49568 4.51603 4.53246 4.54375 4.56399 Beta virt. eigenvalues -- 4.58807 4.59486 4.61791 4.62137 4.62620 Beta virt. eigenvalues -- 4.64077 4.65556 4.66026 4.68222 4.68726 Beta virt. eigenvalues -- 4.70226 4.71622 4.73403 4.74440 4.76891 Beta virt. eigenvalues -- 4.80176 4.81120 4.83166 4.84349 4.87506 Beta virt. eigenvalues -- 4.89780 4.90411 4.92267 4.93360 4.95793 Beta virt. eigenvalues -- 4.98746 5.00141 5.01862 5.03007 5.03638 Beta virt. eigenvalues -- 5.05043 5.06754 5.07986 5.10159 5.11084 Beta virt. eigenvalues -- 5.11403 5.13448 5.16491 5.17801 5.19260 Beta virt. eigenvalues -- 5.20324 5.20569 5.21966 5.24482 5.25618 Beta virt. eigenvalues -- 5.27000 5.28089 5.29949 5.32962 5.35957 Beta virt. eigenvalues -- 5.40389 5.41555 5.43339 5.44283 5.46839 Beta virt. eigenvalues -- 5.48064 5.52859 5.53658 5.55703 5.57283 Beta virt. eigenvalues -- 5.59307 5.60774 5.64006 5.68249 5.70083 Beta virt. eigenvalues -- 5.72835 5.76389 5.77295 5.81901 5.84682 Beta virt. eigenvalues -- 5.88670 5.92375 5.93161 5.94072 5.97846 Beta virt. eigenvalues -- 5.99261 5.99910 6.01138 6.04776 6.09071 Beta virt. eigenvalues -- 6.11331 6.21153 6.22267 6.23106 6.25477 Beta virt. eigenvalues -- 6.31394 6.32858 6.36140 6.38214 6.40156 Beta virt. eigenvalues -- 6.44780 6.48128 6.49911 6.50947 6.53985 Beta virt. eigenvalues -- 6.55791 6.56444 6.59916 6.60181 6.64285 Beta virt. eigenvalues -- 6.66945 6.69157 6.71434 6.73783 6.75636 Beta virt. eigenvalues -- 6.79106 6.81936 6.85827 6.87828 6.90382 Beta virt. eigenvalues -- 6.92525 6.93848 6.99277 7.00884 7.00994 Beta virt. eigenvalues -- 7.03166 7.06932 7.10395 7.13462 7.17298 Beta virt. eigenvalues -- 7.20554 7.22487 7.24927 7.28042 7.30011 Beta virt. eigenvalues -- 7.37380 7.44309 7.49808 7.55310 7.61210 Beta virt. eigenvalues -- 7.74305 7.83957 7.88711 7.91637 8.22498 Beta virt. eigenvalues -- 8.33290 8.36783 13.59461 15.27069 15.47219 Beta virt. eigenvalues -- 15.70035 17.33235 17.57000 17.81180 18.03000 Beta virt. eigenvalues -- 19.15866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.330609 0.330488 -0.008466 -0.005401 0.002128 0.008191 2 C 0.330488 6.409539 0.415528 0.465544 -0.324461 -0.161732 3 H -0.008466 0.415528 0.430392 -0.014605 -0.028019 -0.008746 4 H -0.005401 0.465544 -0.014605 0.401057 -0.039237 -0.034726 5 C 0.002128 -0.324461 -0.028019 -0.039237 6.058587 0.341072 6 H 0.008191 -0.161732 -0.008746 -0.034726 0.341072 0.663743 7 C 0.000977 0.043592 -0.014560 -0.015974 -0.216102 -0.036722 8 H 0.008040 -0.058730 -0.037384 -0.001179 -0.163010 0.006378 9 C -0.003046 0.010504 0.009269 0.001132 0.107795 -0.024202 10 H 0.000976 0.006178 0.000303 0.000241 -0.033816 -0.035240 11 H -0.001456 0.005449 0.002806 -0.000453 0.029544 0.021017 12 C 0.001181 -0.010958 -0.001117 -0.000756 -0.035419 0.003302 13 H -0.000238 -0.001091 0.000055 0.000059 0.009910 0.000382 14 H 0.000275 0.000321 -0.000230 -0.000034 -0.002088 0.001339 15 H 0.000190 0.000198 0.000006 -0.000035 -0.002651 -0.000846 16 O -0.004867 0.031977 0.012577 0.021987 -0.068430 -0.100803 17 O -0.001454 -0.007228 -0.000894 -0.003211 -0.039586 -0.011797 18 O 0.009880 -0.030160 0.002541 -0.001736 0.032022 0.003400 19 O -0.007952 0.017867 -0.001109 0.002846 -0.001577 0.002609 20 H 0.001318 0.000644 -0.000063 -0.000064 0.000401 -0.003783 7 8 9 10 11 12 1 H 0.000977 0.008040 -0.003046 0.000976 -0.001456 0.001181 2 C 0.043592 -0.058730 0.010504 0.006178 0.005449 -0.010958 3 H -0.014560 -0.037384 0.009269 0.000303 0.002806 -0.001117 4 H -0.015974 -0.001179 0.001132 0.000241 -0.000453 -0.000756 5 C -0.216102 -0.163010 0.107795 -0.033816 0.029544 -0.035419 6 H -0.036722 0.006378 -0.024202 -0.035240 0.021017 0.003302 7 C 6.047634 0.065009 -0.246178 -0.067136 -0.070168 0.090554 8 H 0.065009 0.859378 -0.148819 0.028708 -0.036604 0.007098 9 C -0.246178 -0.148819 6.116043 0.479952 0.377204 -0.142156 10 H -0.067136 0.028708 0.479952 0.564829 -0.086029 -0.022717 11 H -0.070168 -0.036604 0.377204 -0.086029 0.566595 -0.137066 12 C 0.090554 0.007098 -0.142156 -0.022717 -0.137066 6.085078 13 H 0.000967 -0.017008 0.026328 -0.000469 -0.017302 0.416444 14 H -0.013815 -0.007441 0.002390 -0.016417 0.011943 0.356881 15 H -0.003505 0.005061 -0.041628 0.013237 -0.018121 0.437420 16 O 0.029276 0.035624 0.013684 0.008989 -0.043426 0.007915 17 O 0.004196 -0.005041 0.035670 -0.001302 -0.028899 -0.002439 18 O -0.228664 0.046212 -0.009726 -0.001518 -0.004397 -0.005196 19 O -0.146596 -0.001230 -0.014967 0.026233 -0.006053 0.010538 20 H 0.001831 0.002639 0.000197 0.001826 0.003339 0.000876 13 14 15 16 17 18 1 H -0.000238 0.000275 0.000190 -0.004867 -0.001454 0.009880 2 C -0.001091 0.000321 0.000198 0.031977 -0.007228 -0.030160 3 H 0.000055 -0.000230 0.000006 0.012577 -0.000894 0.002541 4 H 0.000059 -0.000034 -0.000035 0.021987 -0.003211 -0.001736 5 C 0.009910 -0.002088 -0.002651 -0.068430 -0.039586 0.032022 6 H 0.000382 0.001339 -0.000846 -0.100803 -0.011797 0.003400 7 C 0.000967 -0.013815 -0.003505 0.029276 0.004196 -0.228664 8 H -0.017008 -0.007441 0.005061 0.035624 -0.005041 0.046212 9 C 0.026328 0.002390 -0.041628 0.013684 0.035670 -0.009726 10 H -0.000469 -0.016417 0.013237 0.008989 -0.001302 -0.001518 11 H -0.017302 0.011943 -0.018121 -0.043426 -0.028899 -0.004397 12 C 0.416444 0.356881 0.437420 0.007915 -0.002439 -0.005196 13 H 0.364698 0.006844 -0.000559 -0.000500 -0.000168 -0.004151 14 H 0.006844 0.359182 -0.016957 -0.000413 0.000623 0.004724 15 H -0.000559 -0.016957 0.365098 0.001063 -0.000552 0.000114 16 O -0.000500 -0.000413 0.001063 8.597536 -0.301746 0.007046 17 O -0.000168 0.000623 -0.000552 -0.301746 8.738896 -0.000555 18 O -0.004151 0.004724 0.000114 0.007046 -0.000555 8.911282 19 O -0.000011 0.004274 0.002418 0.007608 -0.001036 -0.227087 20 H -0.001210 0.004409 -0.000034 -0.001126 0.000084 0.025802 19 20 1 H -0.007952 0.001318 2 C 0.017867 0.000644 3 H -0.001109 -0.000063 4 H 0.002846 -0.000064 5 C -0.001577 0.000401 6 H 0.002609 -0.003783 7 C -0.146596 0.001831 8 H -0.001230 0.002639 9 C -0.014967 0.000197 10 H 0.026233 0.001826 11 H -0.006053 0.003339 12 C 0.010538 0.000876 13 H -0.000011 -0.001210 14 H 0.004274 0.004409 15 H 0.002418 -0.000034 16 O 0.007608 -0.001126 17 O -0.001036 0.000084 18 O -0.227087 0.025802 19 O 8.495600 0.141355 20 H 0.141355 0.687294 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000986 -0.004509 0.002531 -0.004760 0.009786 0.001229 2 C -0.004509 0.046141 -0.003023 0.024763 -0.056974 -0.011633 3 H 0.002531 -0.003023 -0.005006 0.000421 0.000727 -0.000252 4 H -0.004760 0.024763 0.000421 0.016998 -0.039439 -0.004360 5 C 0.009786 -0.056974 0.000727 -0.039439 0.047677 0.009375 6 H 0.001229 -0.011633 -0.000252 -0.004360 0.009375 0.006683 7 C -0.004937 0.020712 0.005763 0.003754 0.002078 0.005683 8 H -0.000098 -0.008931 0.000838 -0.002546 0.014668 0.001624 9 C 0.000230 -0.001055 -0.000215 -0.000493 0.003622 -0.000391 10 H -0.000169 -0.000501 0.000088 -0.000114 0.007283 0.002435 11 H 0.000204 -0.003558 -0.000492 -0.000458 -0.000665 -0.002798 12 C 0.000033 0.000676 0.000081 0.000135 -0.002770 0.000382 13 H 0.000021 0.000080 -0.000017 -0.000017 -0.000792 -0.000017 14 H 0.000017 0.000503 0.000056 0.000030 -0.002457 -0.000079 15 H -0.000017 -0.000078 -0.000001 0.000026 0.001126 0.000109 16 O -0.001358 0.016505 -0.001532 0.015549 -0.041826 -0.005988 17 O 0.000585 -0.006275 -0.000361 -0.004078 0.020779 -0.001574 18 O 0.000426 -0.004650 -0.000409 -0.002229 0.003311 0.001942 19 O 0.000028 -0.000638 -0.000115 0.000140 -0.000902 -0.001079 20 H 0.000051 0.000179 -0.000024 0.000031 -0.000683 -0.000079 7 8 9 10 11 12 1 H -0.004937 -0.000098 0.000230 -0.000169 0.000204 0.000033 2 C 0.020712 -0.008931 -0.001055 -0.000501 -0.003558 0.000676 3 H 0.005763 0.000838 -0.000215 0.000088 -0.000492 0.000081 4 H 0.003754 -0.002546 -0.000493 -0.000114 -0.000458 0.000135 5 C 0.002078 0.014668 0.003622 0.007283 -0.000665 -0.002770 6 H 0.005683 0.001624 -0.000391 0.002435 -0.002798 0.000382 7 C 0.057513 -0.032536 -0.018774 -0.009002 -0.006732 0.009883 8 H -0.032536 0.008886 0.005880 -0.000459 0.006277 -0.004539 9 C -0.018774 0.005880 0.019314 0.001036 -0.000886 -0.008174 10 H -0.009002 -0.000459 0.001036 -0.001528 0.005725 -0.003287 11 H -0.006732 0.006277 -0.000886 0.005725 0.001059 -0.004244 12 C 0.009883 -0.004539 -0.008174 -0.003287 -0.004244 0.015448 13 H 0.001406 -0.000938 0.000179 -0.000358 -0.001073 0.000587 14 H 0.001470 -0.001312 -0.000444 -0.000424 -0.002044 0.002076 15 H -0.000106 0.000368 -0.000430 0.000089 0.001524 -0.001274 16 O -0.025067 0.012552 -0.003367 -0.001577 0.015698 -0.002294 17 O 0.007323 -0.005309 0.005087 -0.000194 -0.010441 0.001582 18 O -0.014351 0.007063 0.003156 0.000079 0.002109 -0.002155 19 O 0.001589 0.000583 -0.000030 0.000754 -0.000178 -0.000253 20 H 0.000844 -0.000013 -0.000036 0.000082 -0.000181 0.000062 13 14 15 16 17 18 1 H 0.000021 0.000017 -0.000017 -0.001358 0.000585 0.000426 2 C 0.000080 0.000503 -0.000078 0.016505 -0.006275 -0.004650 3 H -0.000017 0.000056 -0.000001 -0.001532 -0.000361 -0.000409 4 H -0.000017 0.000030 0.000026 0.015549 -0.004078 -0.002229 5 C -0.000792 -0.002457 0.001126 -0.041826 0.020779 0.003311 6 H -0.000017 -0.000079 0.000109 -0.005988 -0.001574 0.001942 7 C 0.001406 0.001470 -0.000106 -0.025067 0.007323 -0.014351 8 H -0.000938 -0.001312 0.000368 0.012552 -0.005309 0.007063 9 C 0.000179 -0.000444 -0.000430 -0.003367 0.005087 0.003156 10 H -0.000358 -0.000424 0.000089 -0.001577 -0.000194 0.000079 11 H -0.001073 -0.002044 0.001524 0.015698 -0.010441 0.002109 12 C 0.000587 0.002076 -0.001274 -0.002294 0.001582 -0.002155 13 H 0.000887 0.001647 -0.001379 -0.000472 0.000427 -0.000170 14 H 0.001647 0.003800 -0.002088 -0.000440 0.000360 -0.000315 15 H -0.001379 -0.002088 0.002264 0.000056 -0.000116 -0.000006 16 O -0.000472 -0.000440 0.000056 0.486675 -0.169086 0.001062 17 O 0.000427 0.000360 -0.000116 -0.169086 0.864085 -0.000991 18 O -0.000170 -0.000315 -0.000006 0.001062 -0.000991 0.009812 19 O -0.000094 -0.000512 0.000152 0.000440 -0.000037 0.000243 20 H 0.000011 0.000055 0.000020 0.000016 0.000030 -0.000106 19 20 1 H 0.000028 0.000051 2 C -0.000638 0.000179 3 H -0.000115 -0.000024 4 H 0.000140 0.000031 5 C -0.000902 -0.000683 6 H -0.001079 -0.000079 7 C 0.001589 0.000844 8 H 0.000583 -0.000013 9 C -0.000030 -0.000036 10 H 0.000754 0.000082 11 H -0.000178 -0.000181 12 C -0.000253 0.000062 13 H -0.000094 0.000011 14 H -0.000512 0.000055 15 H 0.000152 0.000020 16 O 0.000440 0.000016 17 O -0.000037 0.000030 18 O 0.000243 -0.000106 19 O -0.000216 -0.000244 20 H -0.000244 0.000038 Mulliken charges and spin densities: 1 2 1 H 0.338627 0.000278 2 C -1.143470 0.007733 3 H 0.241716 -0.000942 4 H 0.224545 0.003352 5 C 0.372938 -0.026077 6 H 0.367163 0.001213 7 C 0.775382 0.006513 8 H 0.412296 0.002057 9 C -0.549446 0.004209 10 H 0.133172 -0.000041 11 H 0.432074 -0.001153 12 C -1.059466 0.001953 13 H 0.217022 -0.000080 14 H 0.304191 -0.000102 15 H 0.260082 0.000238 16 O -0.253971 0.295544 17 O -0.373560 0.701798 18 O -0.529832 0.003823 19 O -0.303730 -0.000369 20 H 0.134266 0.000053 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.338582 0.010421 5 C 0.740101 -0.024864 7 C 1.187679 0.008570 9 C 0.015801 0.003014 12 C -0.278171 0.002010 16 O -0.253971 0.295544 17 O -0.373560 0.701798 18 O -0.529832 0.003823 19 O -0.169465 -0.000316 APT charges: 1 1 H 0.033953 2 C -0.009925 3 H 0.007123 4 H -0.000631 5 C 0.338798 6 H -0.004505 7 C 0.407628 8 H -0.019915 9 C 0.005194 10 H -0.014572 11 H 0.010375 12 C 0.068032 13 H -0.014768 14 H -0.016625 15 H -0.020610 16 O -0.291935 17 O -0.107271 18 O -0.332761 19 O -0.287580 20 H 0.249996 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.030520 5 C 0.334293 7 C 0.387712 9 C 0.000997 12 C 0.016028 16 O -0.291935 17 O -0.107271 18 O -0.332761 19 O -0.037584 Electronic spatial extent (au): = 1359.4540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1610 Y= 0.6757 Z= 0.0311 Tot= 2.2644 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0206 YY= -59.0166 ZZ= -53.6857 XY= 6.0519 XZ= -3.1643 YZ= 1.4724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5537 YY= -3.4423 ZZ= 1.8886 XY= 6.0519 XZ= -3.1643 YZ= 1.4724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1451 YYY= 0.7829 ZZZ= 1.9441 XYY= -3.5160 XXY= 17.4751 XXZ= 10.0697 XZZ= -1.8215 YZZ= 1.6819 YYZ= -0.0051 XYZ= -2.0283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.6145 YYYY= -618.2220 ZZZZ= -161.8993 XXXY= -25.8381 XXXZ= -24.7441 YYYX= -9.4525 YYYZ= 1.1076 ZZZX= -7.3918 ZZZY= 4.3131 XXYY= -261.3241 XXZZ= -176.5425 YYZZ= -132.0031 XXYZ= 13.4897 YYXZ= -8.7121 ZZXY= -10.1572 N-N= 5.072054610369D+02 E-N=-2.181253407545D+03 KE= 4.950159556133D+02 Exact polarizability: 86.644 -0.491 86.895 -0.201 -2.055 74.203 Approx polarizability: 83.182 -4.330 89.066 -0.794 -2.214 89.900 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00038 1.68136 0.59995 0.56084 2 C(13) 0.00521 5.85261 2.08836 1.95222 3 H(1) -0.00011 -0.49151 -0.17538 -0.16395 4 H(1) -0.00015 -0.68423 -0.24415 -0.22823 5 C(13) -0.01041 -11.70296 -4.17591 -3.90369 6 H(1) 0.00064 2.87597 1.02622 0.95932 7 C(13) 0.01530 17.19893 6.13700 5.73694 8 H(1) -0.00002 -0.09879 -0.03525 -0.03295 9 C(13) 0.00114 1.27958 0.45659 0.42682 10 H(1) 0.00007 0.31319 0.11175 0.10447 11 H(1) 0.00006 0.27151 0.09688 0.09056 12 C(13) 0.00069 0.77093 0.27509 0.25715 13 H(1) -0.00002 -0.08113 -0.02895 -0.02706 14 H(1) -0.00001 -0.05874 -0.02096 -0.01959 15 H(1) -0.00002 -0.09990 -0.03565 -0.03332 16 O(17) 0.04191 -25.40351 -9.06460 -8.47370 17 O(17) 0.03973 -24.08493 -8.59410 -8.03387 18 O(17) 0.00108 -0.65407 -0.23339 -0.21817 19 O(17) 0.00004 -0.02658 -0.00949 -0.00887 20 H(1) 0.00003 0.11440 0.04082 0.03816 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001886 0.004441 -0.002554 2 Atom -0.008845 0.016247 -0.007402 3 Atom -0.004201 0.004703 -0.000502 4 Atom -0.003721 0.008963 -0.005242 5 Atom 0.002668 0.008865 -0.011534 6 Atom -0.003345 0.007560 -0.004215 7 Atom 0.020139 -0.009320 -0.010819 8 Atom 0.003095 -0.003626 0.000531 9 Atom 0.010381 -0.005779 -0.004602 10 Atom 0.005754 -0.003297 -0.002457 11 Atom 0.014894 -0.006701 -0.008193 12 Atom 0.004219 -0.002188 -0.002031 13 Atom 0.002170 -0.001395 -0.000775 14 Atom 0.002026 -0.000903 -0.001123 15 Atom 0.002197 -0.000980 -0.001216 16 Atom 0.791569 -0.163904 -0.627665 17 Atom 1.486775 -0.375064 -1.111711 18 Atom 0.018859 -0.008413 -0.010446 19 Atom 0.001863 0.000733 -0.002596 20 Atom 0.001074 -0.000218 -0.000856 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001990 -0.000174 -0.000188 2 Atom -0.000774 0.000169 -0.006639 3 Atom -0.000930 0.000590 -0.005500 4 Atom 0.003527 0.000155 -0.000646 5 Atom -0.009705 -0.002022 0.001330 6 Atom -0.010858 -0.006479 0.009259 7 Atom -0.000254 0.007821 -0.000216 8 Atom -0.003802 0.006703 -0.002105 9 Atom -0.000743 -0.000069 -0.000391 10 Atom -0.001556 -0.003181 0.000171 11 Atom 0.004863 0.002728 -0.000785 12 Atom 0.000458 0.001298 0.000062 13 Atom 0.000405 0.001479 0.000162 14 Atom -0.000395 0.000312 -0.000050 15 Atom 0.000720 0.000139 -0.000080 16 Atom 0.995791 0.595686 0.409157 17 Atom 1.842823 1.071458 0.685330 18 Atom -0.012475 0.005850 -0.001187 19 Atom -0.002796 -0.001002 -0.000001 20 Atom -0.001408 -0.000607 0.000326 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0027 -1.458 -0.520 -0.486 0.5984 0.1865 0.7792 1 H(1) Bbb -0.0023 -1.219 -0.435 -0.406 0.7519 0.2050 -0.6265 Bcc 0.0050 2.677 0.955 0.893 -0.2765 0.9608 -0.0175 Baa -0.0091 -1.227 -0.438 -0.409 0.1165 0.2546 0.9600 2 C(13) Bbb -0.0089 -1.190 -0.424 -0.397 0.9928 -0.0011 -0.1201 Bcc 0.0180 2.416 0.862 0.806 -0.0295 0.9671 -0.2529 Baa -0.0043 -2.293 -0.818 -0.765 0.9961 0.0723 -0.0500 3 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.0036 0.5352 0.8447 Bcc 0.0083 4.419 1.577 1.474 -0.0879 0.8416 -0.5329 Baa -0.0054 -2.878 -1.027 -0.960 -0.3601 0.1300 0.9238 4 H(1) Bbb -0.0045 -2.405 -0.858 -0.802 0.8988 -0.2171 0.3809 Bcc 0.0099 5.283 1.885 1.762 0.2501 0.9675 -0.0387 Baa -0.0118 -1.586 -0.566 -0.529 0.1394 0.0018 0.9902 5 C(13) Bbb -0.0043 -0.580 -0.207 -0.194 0.7948 0.5962 -0.1130 Bcc 0.0161 2.166 0.773 0.722 -0.5906 0.8028 0.0817 Baa -0.0104 -5.571 -1.988 -1.858 0.8286 0.2396 0.5059 6 H(1) Bbb -0.0092 -4.889 -1.745 -1.631 -0.2840 -0.5989 0.7487 Bcc 0.0196 10.460 3.732 3.489 -0.4824 0.7641 0.4283 Baa -0.0127 -1.703 -0.608 -0.568 -0.2312 0.0449 0.9719 7 C(13) Bbb -0.0093 -1.250 -0.446 -0.417 0.0196 0.9989 -0.0414 Bcc 0.0220 2.953 1.054 0.985 0.9727 -0.0095 0.2318 Baa -0.0058 -3.071 -1.096 -1.024 0.6102 0.6672 -0.4272 8 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.2689 0.6817 0.6804 Bcc 0.0100 5.326 1.901 1.777 0.7452 -0.3003 0.5954 Baa -0.0059 -0.796 -0.284 -0.265 0.0448 0.9577 0.2843 9 C(13) Bbb -0.0045 -0.602 -0.215 -0.201 -0.0098 -0.2841 0.9587 Bcc 0.0104 1.398 0.499 0.466 0.9989 -0.0457 -0.0034 Baa -0.0039 -2.066 -0.737 -0.689 0.3255 0.6882 0.6484 10 H(1) Bbb -0.0032 -1.705 -0.608 -0.569 -0.1226 0.7106 -0.6928 Bcc 0.0071 3.771 1.346 1.258 0.9376 -0.1460 -0.3157 Baa -0.0095 -5.056 -1.804 -1.687 -0.2041 0.5805 0.7883 11 H(1) Bbb -0.0067 -3.585 -1.279 -1.196 -0.1008 0.7885 -0.6067 Bcc 0.0162 8.641 3.083 2.882 0.9738 0.2033 0.1024 Baa -0.0023 -0.309 -0.110 -0.103 -0.2065 0.3365 0.9188 12 C(13) Bbb -0.0022 -0.296 -0.106 -0.099 0.0024 0.9392 -0.3434 Bcc 0.0045 0.605 0.216 0.202 0.9784 0.0687 0.1948 Baa -0.0014 -0.769 -0.274 -0.256 -0.1388 0.9880 0.0684 13 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 -0.3699 -0.1158 0.9218 Bcc 0.0028 1.510 0.539 0.504 0.9187 0.1026 0.3815 Baa -0.0012 -0.616 -0.220 -0.205 -0.0911 0.0527 0.9944 14 H(1) Bbb -0.0010 -0.509 -0.182 -0.170 0.1355 0.9900 -0.0400 Bcc 0.0021 1.125 0.402 0.375 0.9866 -0.1311 0.0973 Baa -0.0013 -0.690 -0.246 -0.230 -0.1450 0.5440 0.8265 15 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 -0.1555 0.8124 -0.5620 Bcc 0.0024 1.257 0.449 0.419 0.9771 0.2100 0.0332 Baa -0.8669 62.725 22.382 20.923 -0.0582 -0.4394 0.8964 16 O(17) Bbb -0.7806 56.487 20.156 18.842 -0.5908 0.7390 0.3239 Bcc 1.6475 -119.212 -42.538 -39.765 0.8047 0.5107 0.3025 Baa -1.5277 110.547 39.446 36.874 -0.2252 0.7381 -0.6360 17 O(17) Bbb -1.4848 107.442 38.338 35.839 -0.5367 0.4508 0.7132 Bcc 3.0126 -217.989 -77.784 -72.713 0.8132 0.5020 0.2947 Baa -0.0137 0.991 0.354 0.331 0.3897 0.8306 -0.3978 18 O(17) Bbb -0.0110 0.795 0.284 0.265 0.0032 0.4308 0.9024 Bcc 0.0247 -1.787 -0.637 -0.596 0.9209 -0.3530 0.1652 Baa -0.0030 0.215 0.077 0.072 0.3349 0.2533 0.9076 19 O(17) Bbb -0.0013 0.092 0.033 0.031 0.5333 0.7431 -0.4042 Bcc 0.0042 -0.307 -0.109 -0.102 0.7768 -0.6194 -0.1138 Baa -0.0011 -0.609 -0.217 -0.203 0.5682 0.7359 0.3681 20 H(1) Bbb -0.0010 -0.530 -0.189 -0.177 -0.0279 -0.4299 0.9024 Bcc 0.0021 1.139 0.406 0.380 0.8224 -0.5231 -0.2238 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2585 -4.1973 -0.0014 -0.0012 -0.0008 3.7452 Low frequencies --- 43.5252 71.3429 82.9989 Diagonal vibrational polarizability: 24.6071637 47.0038752 51.3655528 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 -- 43.4724 71.3334 82.9965 Red. masses -- 3.8752 6.8601 2.9095 Frc consts -- 0.0043 0.0206 0.0118 IR Inten -- 3.3134 1.5126 1.1701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.00 0.39 -0.07 0.08 -0.13 0.01 -0.02 0.14 2 6 -0.05 0.05 0.23 0.00 0.10 -0.06 0.02 0.00 0.11 3 1 -0.12 0.21 0.23 0.02 0.03 -0.05 0.06 0.07 0.11 4 1 -0.03 0.00 0.19 -0.02 0.20 -0.04 0.01 -0.02 0.15 5 6 -0.01 -0.04 0.09 0.07 0.09 0.01 0.00 -0.04 0.01 6 1 0.01 -0.17 0.08 0.04 0.16 0.01 -0.03 -0.10 0.01 7 6 0.00 -0.04 0.06 0.10 -0.02 -0.01 0.02 -0.02 -0.05 8 1 0.06 -0.15 0.08 0.12 -0.03 0.00 0.05 -0.02 -0.04 9 6 -0.05 0.04 0.15 0.13 -0.04 0.00 0.01 -0.02 -0.06 10 1 -0.16 0.19 0.11 0.29 -0.12 0.03 0.21 -0.13 -0.02 11 1 -0.02 0.04 0.34 0.07 -0.06 -0.16 -0.08 -0.07 -0.27 12 6 0.02 -0.07 0.06 0.03 0.07 0.17 -0.13 0.17 0.15 13 1 0.14 -0.26 0.11 -0.14 0.23 0.11 -0.37 0.38 0.09 14 1 0.01 -0.06 -0.16 0.04 0.06 0.40 -0.07 0.19 0.46 15 1 -0.03 0.01 0.16 0.11 0.00 0.11 -0.07 0.10 0.08 16 8 0.02 0.04 -0.07 0.20 0.16 0.10 0.01 -0.02 -0.02 17 8 0.03 -0.10 -0.20 -0.42 -0.19 -0.11 0.16 0.04 0.01 18 8 0.02 -0.03 -0.10 0.03 -0.06 -0.04 0.02 -0.02 -0.07 19 8 -0.01 0.14 -0.16 -0.09 -0.10 -0.04 -0.12 -0.09 -0.07 20 1 -0.02 0.19 -0.16 -0.07 -0.21 -0.09 -0.13 -0.12 -0.17 4 5 6 A A A Frequencies -- 128.2383 178.2690 196.9693 Red. masses -- 4.0752 2.4067 1.2151 Frc consts -- 0.0395 0.0451 0.0278 IR Inten -- 1.5584 2.0208 0.1270 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 0.12 0.09 0.01 -0.04 0.13 0.01 0.18 2 6 -0.14 0.06 0.08 0.12 -0.01 0.09 -0.03 -0.01 -0.05 3 1 -0.12 0.13 0.08 0.35 -0.03 0.09 -0.33 0.08 -0.05 4 1 -0.16 0.10 0.11 0.05 -0.04 0.30 0.08 -0.13 -0.31 5 6 -0.07 -0.01 0.01 -0.02 0.02 -0.02 0.02 0.00 0.03 6 1 -0.13 -0.03 0.00 -0.07 -0.04 -0.02 0.07 0.02 0.03 7 6 -0.03 -0.07 -0.06 -0.02 0.08 -0.05 0.01 -0.01 0.06 8 1 0.00 -0.04 -0.06 -0.03 0.12 -0.06 0.02 -0.03 0.07 9 6 -0.01 -0.11 -0.11 0.10 0.01 -0.06 -0.01 -0.01 0.03 10 1 0.10 -0.22 -0.07 0.19 -0.05 -0.04 -0.05 -0.06 0.04 11 1 -0.05 -0.13 -0.26 0.16 0.07 -0.16 0.00 -0.01 0.02 12 6 -0.09 0.00 0.01 0.07 -0.14 0.09 0.02 0.01 -0.05 13 1 -0.24 0.22 -0.05 -0.05 0.11 0.02 0.02 0.48 -0.15 14 1 -0.09 -0.03 0.28 -0.10 -0.32 0.39 -0.12 -0.15 0.33 15 1 -0.01 -0.11 -0.10 0.35 -0.35 -0.02 0.19 -0.28 -0.39 16 8 0.04 0.07 0.05 -0.12 -0.05 -0.04 0.00 -0.01 0.01 17 8 -0.03 0.04 0.05 -0.06 0.00 0.00 0.02 -0.02 0.00 18 8 -0.06 -0.09 -0.03 -0.06 0.05 -0.02 0.01 -0.01 0.01 19 8 0.33 0.09 -0.04 -0.01 0.07 -0.02 -0.03 0.05 -0.02 20 1 0.40 0.08 0.28 0.02 0.00 0.04 -0.05 0.10 -0.05 7 8 9 A A A Frequencies -- 207.3604 249.7070 291.5865 Red. masses -- 1.2137 1.3888 1.8442 Frc consts -- 0.0307 0.0510 0.0924 IR Inten -- 0.7876 90.1451 15.6129 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.05 0.50 -0.05 -0.01 0.01 -0.06 0.00 0.03 2 6 0.01 0.02 0.03 -0.03 0.01 0.01 -0.01 0.03 0.03 3 1 -0.43 0.32 0.01 0.00 0.03 0.01 0.06 0.08 0.03 4 1 0.18 -0.27 -0.34 -0.04 0.03 0.03 -0.04 0.05 0.10 5 6 0.00 0.00 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.05 6 1 -0.02 -0.01 -0.03 -0.04 -0.02 -0.02 -0.03 -0.02 -0.05 7 6 0.00 0.01 -0.04 -0.01 0.00 -0.04 0.00 0.00 -0.05 8 1 0.00 0.03 -0.05 -0.02 0.00 -0.04 -0.03 -0.09 -0.04 9 6 0.03 0.00 -0.03 -0.03 0.02 -0.01 -0.08 0.12 0.09 10 1 0.07 0.00 -0.03 -0.04 0.09 -0.02 -0.19 0.31 0.04 11 1 0.03 0.01 -0.05 -0.01 0.03 0.04 -0.07 0.10 0.33 12 6 0.01 -0.03 0.03 -0.02 -0.05 0.02 -0.01 -0.02 0.00 13 1 -0.02 -0.22 0.08 -0.05 0.00 0.01 0.06 0.21 -0.04 14 1 0.06 0.03 -0.11 -0.09 -0.11 0.10 -0.19 -0.17 0.14 15 1 -0.03 0.09 0.19 0.07 -0.11 0.01 0.14 -0.20 -0.18 16 8 -0.03 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 -0.02 17 8 -0.04 0.03 0.04 -0.01 0.01 0.01 -0.03 0.04 0.02 18 8 0.01 0.02 -0.01 0.06 0.05 -0.01 0.06 0.03 -0.04 19 8 0.01 -0.04 0.00 0.04 -0.09 0.04 0.06 -0.13 0.00 20 1 0.03 -0.09 0.01 -0.27 0.83 -0.37 0.20 -0.59 0.14 10 11 12 A A A Frequencies -- 295.3810 328.0695 388.0595 Red. masses -- 4.1502 3.0944 4.3515 Frc consts -- 0.2133 0.1962 0.3861 IR Inten -- 18.1992 2.3332 0.8163 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.04 0.03 0.56 0.13 0.05 -0.18 -0.12 0.27 2 6 0.04 0.06 0.04 0.26 -0.06 0.01 0.01 0.08 0.06 3 1 0.12 0.09 0.04 0.26 -0.04 0.01 0.16 0.44 0.06 4 1 0.00 0.08 0.13 0.31 -0.42 -0.01 -0.07 0.15 0.26 5 6 0.01 0.06 -0.01 -0.02 0.06 -0.01 0.10 -0.11 -0.26 6 1 0.07 0.02 -0.01 -0.05 0.08 -0.01 0.09 -0.17 -0.26 7 6 0.05 -0.04 0.05 -0.05 -0.03 0.00 -0.03 -0.05 -0.06 8 1 0.07 -0.15 0.07 -0.06 -0.05 0.00 -0.28 0.00 -0.09 9 6 0.11 -0.01 0.13 -0.10 -0.01 0.04 -0.01 0.00 0.04 10 1 0.04 0.05 0.11 -0.17 0.07 0.01 -0.04 0.12 0.01 11 1 0.05 -0.06 0.18 -0.12 -0.03 0.14 -0.03 -0.03 0.15 12 6 0.16 0.19 -0.04 -0.09 -0.02 -0.02 0.01 0.03 -0.02 13 1 0.29 0.29 -0.05 -0.06 0.02 -0.03 0.06 0.11 -0.03 14 1 0.28 0.29 -0.07 -0.12 -0.04 0.00 0.02 0.04 0.00 15 1 -0.06 0.21 -0.20 -0.08 -0.05 -0.06 -0.03 0.01 -0.10 16 8 -0.21 -0.06 -0.09 0.09 0.14 0.03 0.22 -0.12 -0.10 17 8 -0.09 0.08 0.01 0.01 0.05 -0.05 -0.06 0.03 0.12 18 8 -0.10 -0.17 -0.03 -0.15 -0.10 0.00 -0.10 -0.05 0.09 19 8 0.08 -0.12 -0.03 0.02 -0.04 0.00 -0.10 0.14 0.05 20 1 -0.08 0.43 -0.11 -0.02 0.18 0.06 -0.10 0.17 0.06 13 14 15 A A A Frequencies -- 405.3677 480.4837 578.3498 Red. masses -- 5.3506 3.6660 3.1626 Frc consts -- 0.5180 0.4987 0.6233 IR Inten -- 7.3982 13.6982 5.8103 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.07 0.05 -0.11 0.11 -0.01 0.11 0.17 0.06 2 6 -0.10 -0.07 -0.01 0.07 0.23 -0.05 0.06 0.16 -0.04 3 1 -0.25 -0.07 -0.02 -0.02 0.26 -0.05 0.22 0.38 -0.04 4 1 -0.05 -0.04 -0.15 0.06 0.47 -0.11 0.01 0.01 0.14 5 6 -0.08 -0.03 0.02 0.18 0.13 0.06 -0.10 0.09 -0.13 6 1 -0.25 0.00 0.02 0.30 0.17 0.06 -0.21 0.27 -0.12 7 6 -0.06 0.11 -0.16 0.09 0.07 0.06 -0.13 -0.04 -0.01 8 1 -0.05 0.15 -0.16 0.23 0.09 0.06 -0.30 -0.17 0.00 9 6 0.10 0.21 -0.02 -0.08 0.05 -0.07 -0.01 -0.14 0.12 10 1 0.09 0.43 -0.06 -0.16 0.06 -0.08 0.09 -0.31 0.15 11 1 0.14 0.23 0.15 -0.13 0.01 0.01 0.04 -0.08 -0.12 12 6 0.15 0.11 0.03 -0.14 -0.07 -0.02 0.02 0.00 0.00 13 1 0.16 0.12 0.03 -0.24 -0.18 0.00 0.18 0.11 -0.01 14 1 0.09 0.06 0.04 -0.25 -0.16 0.00 0.14 0.10 -0.07 15 1 0.21 0.07 0.03 0.04 -0.09 0.13 -0.21 0.02 -0.18 16 8 0.09 -0.04 0.15 -0.05 -0.13 0.01 -0.04 -0.03 0.11 17 8 0.14 -0.21 -0.01 0.06 -0.12 0.02 0.09 -0.14 -0.01 18 8 -0.27 0.00 -0.04 -0.09 -0.08 -0.01 0.05 0.10 -0.03 19 8 0.04 -0.06 0.02 0.02 -0.03 -0.01 0.01 -0.02 0.00 20 1 0.01 0.16 0.14 0.00 0.08 0.04 0.01 -0.06 -0.04 16 17 18 A A A Frequencies -- 629.9068 785.2668 867.4178 Red. masses -- 2.9819 1.6405 2.3739 Frc consts -- 0.6971 0.5960 1.0524 IR Inten -- 0.7267 1.2099 7.8136 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.08 -0.01 0.01 -0.02 0.06 -0.32 -0.40 0.19 2 6 0.00 -0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.07 0.00 3 1 -0.07 -0.09 0.02 0.09 0.12 -0.01 -0.15 0.12 -0.01 4 1 0.00 0.07 -0.04 -0.04 -0.10 0.10 0.04 0.37 -0.09 5 6 0.07 -0.03 0.04 -0.03 -0.01 -0.06 0.17 -0.09 -0.02 6 1 0.29 -0.15 0.04 -0.05 0.08 -0.05 -0.01 0.04 -0.01 7 6 -0.11 0.13 0.15 0.00 -0.01 0.04 0.05 -0.02 -0.13 8 1 -0.05 -0.07 0.19 -0.08 -0.07 0.05 0.00 0.00 -0.13 9 6 -0.03 -0.01 0.08 -0.03 0.15 0.00 0.00 -0.04 0.07 10 1 0.17 -0.54 0.18 0.31 -0.23 0.09 0.28 0.00 0.09 11 1 0.05 0.11 -0.49 -0.15 0.11 -0.51 -0.13 -0.13 -0.08 12 6 0.00 -0.01 0.00 0.00 0.05 0.01 -0.06 -0.02 0.03 13 1 0.19 -0.03 0.02 0.29 -0.13 0.07 0.32 0.06 0.04 14 1 -0.02 -0.01 -0.15 -0.34 -0.21 -0.25 -0.11 -0.04 -0.21 15 1 -0.07 -0.01 -0.07 0.29 -0.09 0.04 -0.19 -0.10 -0.24 16 8 0.11 -0.04 -0.08 -0.02 0.02 0.02 -0.10 0.10 0.08 17 8 -0.03 0.04 0.04 0.01 -0.01 -0.01 0.00 0.02 -0.04 18 8 -0.11 0.13 -0.11 0.05 -0.11 0.05 -0.04 0.04 -0.04 19 8 0.06 -0.10 -0.05 0.00 0.01 -0.02 -0.01 0.02 0.05 20 1 0.05 0.00 0.03 -0.01 0.01 -0.04 -0.02 0.03 0.03 19 20 21 A A A Frequencies -- 878.0440 943.4496 959.5991 Red. masses -- 1.7644 2.7820 2.2744 Frc consts -- 0.8015 1.4589 1.2340 IR Inten -- 2.8557 10.5108 15.9991 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.29 -0.04 0.06 -0.17 0.04 -0.04 0.12 2 6 0.00 -0.09 -0.04 0.08 0.07 0.03 -0.08 -0.08 0.00 3 1 0.11 0.36 -0.04 -0.21 -0.23 0.02 0.12 0.09 0.00 4 1 -0.10 -0.01 0.21 0.16 0.37 -0.31 -0.14 -0.32 0.23 5 6 0.05 -0.05 -0.09 0.04 -0.07 0.03 -0.05 0.09 -0.04 6 1 0.14 0.23 -0.08 -0.12 -0.29 0.03 0.04 0.23 -0.04 7 6 -0.04 0.06 0.12 -0.15 0.06 -0.04 0.11 0.13 0.00 8 1 -0.09 0.02 0.12 -0.41 0.27 -0.10 0.21 0.34 -0.02 9 6 0.01 0.01 -0.04 -0.01 0.01 -0.01 0.09 -0.02 0.06 10 1 -0.30 -0.04 -0.06 0.04 0.07 -0.01 0.25 0.14 0.05 11 1 0.15 0.11 0.12 0.13 0.12 0.00 0.09 -0.02 0.11 12 6 0.03 0.00 -0.04 0.00 -0.03 0.02 -0.14 -0.07 0.01 13 1 -0.36 -0.04 -0.06 0.07 0.10 0.00 0.14 0.11 -0.01 14 1 0.15 0.07 0.22 0.13 0.08 0.00 -0.05 0.03 -0.17 15 1 0.08 0.10 0.19 -0.19 0.01 -0.11 -0.43 -0.09 -0.31 16 8 -0.05 0.07 0.06 -0.01 0.02 0.01 0.03 -0.03 -0.02 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 18 8 0.00 -0.01 0.02 0.05 -0.05 0.20 0.00 -0.01 0.08 19 8 0.01 -0.03 -0.06 0.02 -0.05 -0.19 0.01 -0.03 -0.09 20 1 0.02 -0.01 0.00 0.02 0.02 -0.07 0.01 0.04 -0.03 22 23 24 A A A Frequencies -- 1018.4200 1059.4733 1080.5570 Red. masses -- 2.4469 1.8505 2.7119 Frc consts -- 1.4952 1.2238 1.8656 IR Inten -- 4.8048 1.6322 32.7987 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.05 -0.08 -0.03 -0.10 -0.32 -0.40 0.11 2 6 -0.02 -0.01 -0.02 0.02 -0.02 0.07 0.06 -0.13 0.06 3 1 0.08 0.08 -0.02 -0.21 -0.26 0.06 -0.32 -0.10 0.06 4 1 -0.05 -0.10 0.09 0.08 0.14 -0.17 0.04 0.32 -0.07 5 6 0.01 0.02 0.02 -0.02 0.05 -0.07 -0.04 0.23 -0.01 6 1 0.08 0.10 0.02 -0.32 -0.07 -0.07 -0.17 0.32 -0.01 7 6 0.07 -0.08 -0.02 0.08 0.00 0.00 -0.05 0.12 -0.05 8 1 0.12 0.14 -0.04 -0.22 -0.22 0.01 -0.10 0.18 -0.07 9 6 -0.08 -0.11 -0.04 0.13 0.00 0.12 -0.11 -0.07 -0.01 10 1 -0.11 0.01 -0.06 -0.04 -0.20 0.14 -0.24 -0.12 -0.01 11 1 -0.46 -0.41 0.11 0.03 -0.07 0.05 -0.19 -0.14 0.01 12 6 0.08 0.10 0.04 -0.08 0.04 -0.12 0.08 0.03 0.04 13 1 0.24 -0.13 0.11 -0.41 -0.23 -0.09 0.13 0.00 0.06 14 1 -0.21 -0.15 -0.07 -0.29 -0.16 0.05 0.04 0.00 0.03 15 1 0.45 -0.04 0.14 0.26 0.04 0.21 0.11 0.01 0.04 16 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.05 -0.06 -0.04 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.07 0.14 0.12 -0.02 0.04 0.03 0.07 -0.09 -0.03 19 8 0.01 -0.04 -0.13 0.00 -0.01 -0.02 0.00 0.02 0.04 20 1 0.02 0.07 0.06 0.00 0.02 0.00 -0.01 -0.05 -0.09 25 26 27 A A A Frequencies -- 1113.0171 1138.5791 1156.4286 Red. masses -- 2.6149 2.0815 2.0028 Frc consts -- 1.9086 1.5899 1.5781 IR Inten -- 4.3147 9.8786 0.4853 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.27 -0.18 0.07 0.10 -0.06 0.16 0.20 -0.07 2 6 -0.05 0.06 0.02 -0.07 -0.02 0.06 -0.11 -0.02 0.07 3 1 0.05 -0.19 0.02 -0.02 -0.26 0.06 0.05 -0.34 0.08 4 1 0.02 -0.18 -0.10 -0.02 -0.23 0.00 -0.05 -0.36 0.03 5 6 0.02 -0.13 -0.13 0.10 0.08 -0.05 0.18 0.07 -0.04 6 1 -0.22 -0.37 -0.14 -0.02 0.17 -0.05 0.46 0.20 -0.04 7 6 0.11 0.23 0.03 0.11 -0.06 -0.09 -0.13 0.00 -0.02 8 1 0.10 0.37 -0.01 -0.05 -0.28 -0.06 -0.42 0.05 -0.06 9 6 -0.08 -0.08 0.03 -0.13 0.09 0.03 0.05 -0.05 -0.02 10 1 -0.31 -0.25 0.05 -0.12 -0.34 0.10 0.05 0.19 -0.06 11 1 -0.25 -0.22 0.06 -0.02 0.21 -0.32 0.01 -0.09 0.13 12 6 0.05 0.01 0.03 0.07 -0.09 0.00 -0.02 0.05 -0.01 13 1 0.08 -0.01 0.04 -0.15 0.15 -0.06 0.05 -0.08 0.03 14 1 0.02 -0.01 0.03 0.41 0.17 0.20 -0.19 -0.08 -0.08 15 1 0.05 0.00 0.03 -0.23 0.09 0.02 0.15 -0.03 0.01 16 8 -0.04 0.05 0.04 -0.02 0.00 0.01 -0.03 0.03 0.01 17 8 0.01 -0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.02 18 8 0.01 -0.06 -0.05 -0.03 0.02 0.06 0.03 -0.02 -0.03 19 8 0.00 0.01 0.03 -0.01 0.00 -0.03 0.00 0.01 0.02 20 1 -0.01 -0.03 -0.06 0.00 0.05 0.05 0.00 -0.03 -0.04 28 29 30 A A A Frequencies -- 1203.3290 1273.1092 1291.4931 Red. masses -- 2.5038 3.3002 1.7930 Frc consts -- 2.1361 3.1516 1.7620 IR Inten -- 2.5474 5.4608 4.0618 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 -0.18 -0.12 -0.09 -0.05 -0.04 0.05 -0.14 2 6 0.04 0.00 0.11 0.04 -0.02 0.03 0.01 0.01 0.06 3 1 -0.27 -0.34 0.10 -0.11 -0.04 0.02 -0.09 -0.12 0.05 4 1 0.13 0.12 -0.22 0.06 0.09 -0.07 0.07 0.05 -0.13 5 6 -0.04 0.03 -0.18 -0.07 0.01 -0.05 -0.04 -0.01 -0.08 6 1 -0.11 0.04 -0.18 0.43 -0.07 -0.05 0.38 0.10 -0.09 7 6 0.05 -0.08 0.19 -0.05 -0.03 -0.03 -0.05 -0.03 0.02 8 1 0.07 -0.24 0.22 0.60 0.19 -0.01 0.38 0.37 -0.01 9 6 0.01 0.02 -0.16 -0.04 0.00 0.07 -0.04 0.01 0.05 10 1 -0.01 0.26 -0.21 0.29 0.11 0.08 0.47 0.22 0.06 11 1 0.05 0.03 0.11 -0.07 -0.01 -0.10 -0.17 -0.08 -0.08 12 6 -0.03 -0.02 0.09 0.02 -0.01 -0.06 0.03 -0.02 -0.07 13 1 0.34 0.13 0.08 -0.17 -0.03 -0.06 -0.19 -0.01 -0.08 14 1 0.04 0.07 -0.19 0.05 -0.01 0.14 0.10 0.01 0.17 15 1 -0.14 -0.11 -0.19 0.04 0.08 0.12 0.02 0.10 0.14 16 8 -0.02 0.03 0.01 -0.05 0.19 -0.17 0.01 -0.08 0.11 17 8 0.01 -0.03 0.01 0.04 -0.18 0.18 -0.01 0.07 -0.09 18 8 -0.02 0.05 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.03 0.09 0.00 -0.01 -0.01 0.00 0.00 0.02 31 32 33 A A A Frequencies -- 1320.9234 1341.1590 1366.9425 Red. masses -- 1.2538 1.1932 1.2926 Frc consts -- 1.2890 1.2645 1.4231 IR Inten -- 4.4427 10.9916 1.8347 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.05 0.05 0.09 -0.07 -0.07 -0.11 0.12 2 6 0.00 0.00 0.02 -0.01 0.02 0.04 0.00 0.00 -0.03 3 1 -0.03 -0.02 0.01 0.05 -0.05 0.03 -0.01 -0.05 -0.03 4 1 0.02 0.00 -0.03 0.05 0.04 -0.13 -0.04 -0.12 0.11 5 6 -0.02 0.01 -0.04 0.03 -0.09 0.01 0.03 0.08 -0.01 6 1 0.34 -0.14 -0.04 -0.38 0.72 0.02 -0.17 -0.48 -0.02 7 6 -0.04 0.01 -0.08 -0.01 -0.03 0.01 0.03 -0.08 0.03 8 1 0.51 -0.22 0.00 0.18 0.31 -0.03 -0.10 0.51 -0.08 9 6 0.01 -0.04 0.01 -0.02 -0.02 0.02 -0.06 -0.03 0.02 10 1 -0.37 -0.24 0.01 -0.05 -0.07 0.02 0.07 0.00 0.02 11 1 0.42 0.28 0.03 0.28 0.21 0.01 0.36 0.29 -0.02 12 6 -0.03 0.05 0.03 -0.01 0.03 0.00 -0.02 0.02 -0.01 13 1 0.12 -0.06 0.07 0.06 -0.05 0.02 0.11 -0.05 0.02 14 1 -0.15 -0.04 -0.10 -0.06 -0.01 0.00 0.01 0.03 0.06 15 1 0.08 -0.05 -0.05 0.08 -0.01 0.02 0.14 -0.01 0.07 16 8 0.00 -0.02 0.05 0.01 0.00 -0.04 -0.01 0.00 0.01 17 8 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 18 8 0.00 -0.01 0.04 0.00 0.00 -0.01 0.01 0.01 -0.03 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.01 -0.02 -0.07 0.00 0.03 0.07 0.01 0.12 0.31 34 35 36 A A A Frequencies -- 1389.4689 1398.1804 1413.1396 Red. masses -- 1.2970 1.1808 1.5949 Frc consts -- 1.4754 1.3601 1.8766 IR Inten -- 4.5990 58.0925 3.0854 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.02 -0.13 0.04 0.03 0.00 0.03 0.05 -0.10 2 6 0.03 0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 0.01 3 1 -0.08 0.06 0.02 0.04 0.02 0.00 -0.07 0.08 0.01 4 1 0.04 0.08 -0.05 0.00 0.03 -0.02 0.00 0.07 0.00 5 6 -0.10 -0.04 0.01 0.01 -0.01 0.00 -0.07 -0.04 0.02 6 1 0.54 0.18 0.01 -0.05 0.04 0.00 0.29 0.14 0.02 7 6 0.07 -0.04 -0.02 -0.03 0.07 -0.02 0.12 0.08 -0.01 8 1 -0.39 0.34 -0.13 0.14 -0.35 0.06 -0.42 -0.31 0.01 9 6 0.05 0.05 0.00 0.00 -0.02 0.00 -0.12 -0.10 0.00 10 1 -0.31 -0.30 0.03 0.07 0.11 -0.02 0.37 0.28 -0.03 11 1 -0.05 -0.03 0.01 -0.07 -0.07 -0.02 0.37 0.27 0.01 12 6 -0.01 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.03 13 1 0.01 0.04 0.01 0.03 -0.04 0.00 0.13 -0.13 0.03 14 1 0.01 0.02 -0.08 0.04 0.03 0.05 0.04 0.04 0.16 15 1 -0.05 -0.04 -0.06 0.05 -0.02 0.01 0.17 -0.01 0.07 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.03 0.05 -0.01 -0.01 -0.01 0.00 0.01 19 8 -0.02 -0.01 0.00 -0.04 -0.02 -0.03 0.01 0.00 0.00 20 1 0.01 0.13 0.32 0.02 0.33 0.83 0.00 -0.04 -0.12 37 38 39 A A A Frequencies -- 1422.3374 1428.3034 1493.3161 Red. masses -- 1.2956 1.2729 1.0620 Frc consts -- 1.5443 1.5299 1.3953 IR Inten -- 11.2639 2.7462 5.6819 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.30 0.25 -0.17 -0.13 0.11 0.18 0.02 0.29 2 6 0.05 0.12 -0.04 0.02 0.05 -0.02 -0.01 0.00 -0.02 3 1 -0.14 -0.46 -0.02 -0.05 -0.20 -0.01 0.11 -0.23 0.00 4 1 0.04 -0.46 0.16 0.02 -0.20 0.06 -0.04 0.23 0.01 5 6 -0.03 -0.04 0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.01 6 1 0.05 0.14 0.02 0.04 0.08 0.01 0.05 0.01 -0.01 7 6 0.01 0.02 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 8 1 -0.02 -0.06 0.00 0.03 -0.05 0.00 0.02 -0.03 0.00 9 6 -0.01 -0.01 0.00 0.04 0.02 0.00 -0.04 0.02 -0.05 10 1 0.04 0.03 0.00 -0.07 -0.08 0.01 0.37 -0.43 0.09 11 1 0.03 0.02 0.00 -0.10 -0.09 0.03 0.05 0.01 0.57 12 6 0.05 0.02 0.02 -0.12 -0.04 -0.05 0.00 -0.01 0.01 13 1 -0.22 -0.08 0.01 0.48 0.15 -0.02 -0.12 0.15 -0.04 14 1 -0.16 -0.14 -0.07 0.35 0.31 0.18 0.01 0.03 -0.21 15 1 -0.17 0.03 -0.16 0.38 -0.06 0.34 0.10 -0.02 0.05 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.02 0.05 0.00 -0.03 -0.08 0.00 0.02 0.02 40 41 42 A A A Frequencies -- 1495.0655 1499.9466 1504.5622 Red. masses -- 1.0538 1.0510 1.0393 Frc consts -- 1.3879 1.3932 1.3861 IR Inten -- 3.2911 8.3756 8.0841 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.04 0.51 -0.22 -0.18 0.16 0.00 -0.01 0.03 2 6 -0.02 0.00 -0.03 -0.04 0.01 0.03 0.00 0.00 0.00 3 1 0.12 -0.43 -0.01 0.66 0.01 0.03 0.04 -0.01 0.00 4 1 -0.09 0.41 0.08 0.21 -0.08 -0.62 0.01 0.02 -0.03 5 6 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.00 0.00 0.00 6 1 0.08 0.04 -0.02 0.04 -0.06 0.01 0.02 0.00 0.00 7 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.03 0.00 -0.06 -0.01 0.00 -0.03 -0.03 0.00 9 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.21 0.23 -0.05 -0.01 0.04 -0.01 -0.01 -0.08 -0.01 11 1 -0.02 0.01 -0.32 0.00 0.01 -0.03 0.04 0.01 0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.04 13 1 0.05 -0.09 0.02 -0.01 -0.03 0.01 0.37 0.23 -0.04 14 1 0.01 0.00 0.10 0.02 0.02 0.00 -0.35 -0.34 0.29 15 1 -0.04 -0.01 -0.05 0.02 -0.03 -0.03 -0.38 0.42 0.37 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 8 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 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.02 0.04 43 44 45 A A A Frequencies -- 1510.8497 3050.7716 3054.7213 Red. masses -- 1.0646 1.0366 1.0826 Frc consts -- 1.4319 5.6846 5.9519 IR Inten -- 9.0893 24.3987 4.8916 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 7 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.08 8 1 0.02 0.01 0.00 0.01 -0.01 -0.08 -0.08 0.16 0.94 9 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.09 -0.21 0.03 0.00 0.00 -0.01 0.02 -0.05 -0.25 11 1 -0.08 -0.05 0.21 -0.01 0.01 0.00 -0.02 0.04 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.01 -0.03 0.00 0.00 0.00 13 1 0.20 -0.60 0.14 -0.07 0.14 0.63 -0.01 0.02 0.07 14 1 0.07 0.02 0.55 0.36 -0.45 -0.06 0.02 -0.02 0.00 15 1 -0.18 -0.08 -0.34 0.19 0.39 -0.23 0.01 0.02 -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 8 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 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3065.4373 3072.4717 3108.7025 Red. masses -- 1.0371 1.0657 1.0990 Frc consts -- 5.7420 5.9271 6.2578 IR Inten -- 12.4655 13.5827 4.4236 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.35 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 0.69 0.00 0.00 0.00 0.00 0.00 0.01 4 1 -0.52 -0.05 -0.20 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.01 0.05 -0.02 0.04 0.24 0.00 0.01 0.05 9 6 0.00 0.00 0.00 -0.02 0.02 -0.06 0.03 -0.04 -0.02 10 1 0.00 0.00 -0.01 -0.09 0.16 0.82 -0.02 0.04 0.24 11 1 0.00 0.00 0.00 0.28 -0.37 -0.06 -0.36 0.47 0.05 12 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.04 0.04 13 1 0.00 0.00 0.01 0.01 -0.01 -0.06 0.05 -0.10 -0.49 14 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.35 -0.44 -0.04 15 1 0.00 0.00 0.00 0.04 0.09 -0.05 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3122.9114 3128.4091 3132.3300 Red. masses -- 1.0888 1.1019 1.1009 Frc consts -- 6.2561 6.3536 6.3642 IR Inten -- 1.0261 30.5699 26.0847 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.10 -0.03 0.01 -0.02 -0.01 0.00 -0.01 0.00 2 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.01 4 1 -0.25 -0.02 -0.09 -0.04 0.00 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.90 0.00 0.00 0.09 0.00 0.00 0.02 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.07 -0.01 0.01 0.07 0.00 0.00 0.03 9 6 0.00 0.00 0.00 0.03 -0.04 -0.03 0.02 -0.03 -0.01 10 1 0.00 0.00 -0.02 -0.03 0.06 0.37 -0.01 0.02 0.15 11 1 0.04 -0.05 -0.01 -0.30 0.39 0.04 -0.26 0.34 0.04 12 6 0.00 0.00 0.01 0.03 0.01 -0.06 0.00 -0.08 0.03 13 1 0.01 -0.02 -0.08 -0.05 0.12 0.53 0.01 -0.03 -0.03 14 1 0.03 -0.04 0.00 -0.11 0.15 0.00 -0.35 0.42 0.05 15 1 0.02 0.03 -0.02 -0.20 -0.40 0.22 0.29 0.55 -0.32 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 8 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 1 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 -- 3145.0939 3163.9239 3831.4931 Red. masses -- 1.1005 1.1015 1.0685 Frc consts -- 6.4135 6.4968 9.2421 IR Inten -- 16.8582 5.1881 34.6827 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.11 0.03 -0.47 0.69 0.25 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.07 0.07 -0.05 -0.02 0.00 0.00 0.00 3 1 -0.02 0.01 0.62 0.01 0.00 0.21 0.00 0.00 0.00 4 1 0.61 0.06 0.21 -0.40 -0.05 -0.15 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.01 0.40 0.00 0.00 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 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 18 8 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 0.06 0.02 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.95 -0.25 0.17 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 931.442001410.317182030.35247 X 0.98705 0.16036 -0.00390 Y -0.16035 0.98706 0.00086 Z 0.00399 -0.00022 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09299 0.06141 0.04266 Rotational constants (GHZ): 1.93758 1.27967 0.88888 Zero-point vibrational energy 435346.2 (Joules/Mol) 104.05023 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.55 102.63 119.41 184.51 256.49 (Kelvin) 283.39 298.34 359.27 419.53 424.99 472.02 558.33 583.23 691.31 832.12 906.29 1129.82 1248.02 1263.31 1357.41 1380.65 1465.28 1524.34 1554.68 1601.38 1638.16 1663.84 1731.32 1831.72 1858.17 1900.51 1929.63 1966.72 1999.13 2011.67 2033.19 2046.42 2055.01 2148.55 2151.06 2158.09 2164.73 2173.77 4389.37 4395.06 4410.47 4420.60 4472.72 4493.17 4501.08 4506.72 4525.08 4552.18 5512.66 Zero-point correction= 0.165815 (Hartree/Particle) Thermal correction to Energy= 0.176933 Thermal correction to Enthalpy= 0.177877 Thermal correction to Gibbs Free Energy= 0.128057 Sum of electronic and zero-point Energies= -497.696455 Sum of electronic and thermal Energies= -497.685337 Sum of electronic and thermal Enthalpies= -497.684392 Sum of electronic and thermal Free Energies= -497.734213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.027 38.518 104.856 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.368 Vibrational 109.250 32.557 33.496 Vibration 1 0.595 1.980 5.094 Vibration 2 0.598 1.968 4.116 Vibration 3 0.600 1.961 3.819 Vibration 4 0.611 1.925 2.972 Vibration 5 0.629 1.869 2.346 Vibration 6 0.636 1.844 2.161 Vibration 7 0.641 1.829 2.067 Vibration 8 0.663 1.763 1.733 Vibration 9 0.687 1.689 1.465 Vibration 10 0.690 1.682 1.443 Vibration 11 0.711 1.619 1.270 Vibration 12 0.756 1.496 1.008 Vibration 13 0.770 1.459 0.943 Vibration 14 0.837 1.293 0.709 Vibration 15 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.125308D-58 -58.902020 -135.626914 Total V=0 0.232936D+18 17.367237 39.989540 Vib (Bot) 0.173703D-72 -72.760192 -167.536533 Vib (Bot) 1 0.475808D+01 0.677432 1.559844 Vib (Bot) 2 0.289073D+01 0.461007 1.061508 Vib (Bot) 3 0.248018D+01 0.394483 0.908331 Vib (Bot) 4 0.159044D+01 0.201516 0.464009 Vib (Bot) 5 0.112734D+01 0.052056 0.119863 Vib (Bot) 6 0.101348D+01 0.005816 0.013392 Vib (Bot) 7 0.958839D+00 -0.018254 -0.042032 Vib (Bot) 8 0.781712D+00 -0.106953 -0.246270 Vib (Bot) 9 0.655269D+00 -0.183580 -0.422710 Vib (Bot) 10 0.645499D+00 -0.190104 -0.437731 Vib (Bot) 11 0.570207D+00 -0.243967 -0.561755 Vib (Bot) 12 0.463280D+00 -0.334157 -0.769424 Vib (Bot) 13 0.437956D+00 -0.358569 -0.825636 Vib (Bot) 14 0.347935D+00 -0.458502 -1.055739 Vib (Bot) 15 0.263913D+00 -0.578540 -1.332136 Vib (V=0) 0.322898D+04 3.509065 8.079921 Vib (V=0) 1 0.528428D+01 0.722986 1.664736 Vib (V=0) 2 0.343365D+01 0.535756 1.233624 Vib (V=0) 3 0.303008D+01 0.481454 1.108588 Vib (V=0) 4 0.216718D+01 0.335895 0.773427 Vib (V=0) 5 0.173325D+01 0.238861 0.549997 Vib (V=0) 6 0.163011D+01 0.212217 0.488647 Vib (V=0) 7 0.158138D+01 0.199035 0.458295 Vib (V=0) 8 0.142794D+01 0.154710 0.356233 Vib (V=0) 9 0.132424D+01 0.121968 0.280841 Vib (V=0) 10 0.131650D+01 0.119420 0.274975 Vib (V=0) 11 0.125838D+01 0.099811 0.229823 Vib (V=0) 12 0.118164D+01 0.072484 0.166900 Vib (V=0) 13 0.116468D+01 0.066208 0.152450 Vib (V=0) 14 0.110915D+01 0.044989 0.103590 Vib (V=0) 15 0.106538D+01 0.027503 0.063328 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.584613D+06 5.766868 13.278705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000356 -0.000000061 -0.000001733 2 6 0.000005308 0.000000905 0.000004227 3 1 0.000001827 -0.000003358 -0.000004090 4 1 0.000006081 0.000001434 0.000000744 5 6 -0.000020297 0.000012878 0.000000729 6 1 0.000006994 -0.000003976 0.000003528 7 6 0.000012764 -0.000006406 -0.000011544 8 1 0.000002444 0.000000862 -0.000004792 9 6 -0.000000013 0.000008513 -0.000006577 10 1 -0.000003249 0.000002232 0.000011758 11 1 0.000002130 0.000002059 0.000004308 12 6 -0.000012494 0.000001064 -0.000005633 13 1 0.000003331 -0.000002911 -0.000001156 14 1 0.000003078 0.000003553 0.000002220 15 1 -0.000003529 -0.000004588 0.000001980 16 8 0.000012023 -0.000024381 0.000019672 17 8 -0.000006429 0.000017240 -0.000021674 18 8 0.000003271 -0.000007406 -0.000006175 19 8 -0.000002860 -0.000000979 -0.000000996 20 1 -0.000010736 0.000003326 0.000015203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024381 RMS 0.000008287 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029120 RMS 0.000006364 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 --- 0.00134 0.00177 0.00228 0.00263 0.00348 Eigenvalues --- 0.00777 0.01416 0.03513 0.03615 0.03858 Eigenvalues --- 0.04073 0.04345 0.04481 0.04502 0.04569 Eigenvalues --- 0.05408 0.05571 0.06531 0.07108 0.07395 Eigenvalues --- 0.10738 0.12238 0.12562 0.13018 0.14162 Eigenvalues --- 0.14641 0.15985 0.16825 0.18207 0.18710 Eigenvalues --- 0.20390 0.20816 0.21419 0.24593 0.28504 Eigenvalues --- 0.28772 0.29975 0.31042 0.31625 0.32363 Eigenvalues --- 0.33636 0.33744 0.34027 0.34076 0.34195 Eigenvalues --- 0.34636 0.34683 0.34821 0.34935 0.35262 Eigenvalues --- 0.35614 0.44198 0.52630 0.53944 Angle between quadratic step and forces= 78.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048391 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00000 0.00000 0.00000 0.00000 2.05446 R2 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R3 2.05684 0.00001 0.00000 0.00001 0.00001 2.05685 R4 2.85556 0.00001 0.00000 0.00001 0.00001 2.85557 R5 2.05581 0.00000 0.00000 0.00001 0.00001 2.05582 R6 2.90241 0.00000 0.00000 0.00000 0.00000 2.90241 R7 2.75369 0.00001 0.00000 0.00009 0.00009 2.75377 R8 2.06875 0.00000 0.00000 0.00001 0.00001 2.06876 R9 2.87436 0.00000 0.00000 0.00000 0.00000 2.87436 R10 2.68694 0.00000 0.00000 0.00003 0.00003 2.68697 R11 2.06267 0.00001 0.00000 0.00004 0.00004 2.06271 R12 2.05928 0.00000 0.00000 0.00000 0.00000 2.05927 R13 2.87779 0.00001 0.00000 0.00004 0.00004 2.87782 R14 2.06169 0.00000 0.00000 0.00000 0.00000 2.06170 R15 2.06044 0.00000 0.00000 0.00000 0.00000 2.06044 R16 2.05804 0.00001 0.00000 0.00002 0.00002 2.05806 R17 2.45875 -0.00003 0.00000 -0.00007 -0.00007 2.45868 R18 2.69754 0.00002 0.00000 0.00002 0.00002 2.69756 R19 1.81853 0.00001 0.00000 0.00002 0.00002 1.81856 A1 1.89066 0.00000 0.00000 0.00000 0.00000 1.89066 A2 1.90192 0.00000 0.00000 0.00002 0.00002 1.90194 A3 1.91362 0.00000 0.00000 0.00003 0.00003 1.91365 A4 1.90005 0.00000 0.00000 -0.00002 -0.00002 1.90004 A5 1.93583 0.00000 0.00000 -0.00005 -0.00005 1.93578 A6 1.92116 0.00000 0.00000 0.00002 0.00002 1.92118 A7 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A8 1.98301 0.00001 0.00000 0.00006 0.00006 1.98307 A9 1.86443 -0.00001 0.00000 -0.00010 -0.00010 1.86432 A10 1.93236 0.00000 0.00000 0.00008 0.00008 1.93244 A11 1.85486 0.00000 0.00000 -0.00006 -0.00006 1.85480 A12 1.86813 0.00000 0.00000 -0.00003 -0.00003 1.86810 A13 1.88222 -0.00001 0.00000 -0.00003 -0.00003 1.88219 A14 1.98390 0.00000 0.00000 0.00002 0.00002 1.98392 A15 1.92888 0.00001 0.00000 0.00005 0.00005 1.92894 A16 1.91566 0.00001 0.00000 0.00007 0.00007 1.91573 A17 1.76910 0.00000 0.00000 0.00001 0.00001 1.76911 A18 1.96998 -0.00002 0.00000 -0.00013 -0.00013 1.96985 A19 1.89959 0.00000 0.00000 -0.00005 -0.00005 1.89954 A20 1.88831 0.00000 0.00000 0.00006 0.00006 1.88837 A21 1.96916 0.00000 0.00000 -0.00001 -0.00001 1.96915 A22 1.85190 0.00000 0.00000 -0.00004 -0.00004 1.85185 A23 1.93219 0.00000 0.00000 -0.00001 -0.00001 1.93218 A24 1.91847 0.00000 0.00000 0.00005 0.00005 1.91852 A25 1.93811 0.00000 0.00000 -0.00003 -0.00003 1.93808 A26 1.94904 -0.00001 0.00000 -0.00007 -0.00007 1.94897 A27 1.93325 0.00000 0.00000 0.00002 0.00002 1.93327 A28 1.87350 0.00001 0.00000 0.00006 0.00006 1.87356 A29 1.88238 0.00000 0.00000 -0.00001 -0.00001 1.88237 A30 1.88482 0.00000 0.00000 0.00004 0.00004 1.88486 A31 1.97503 0.00000 0.00000 0.00002 0.00002 1.97505 A32 1.89613 0.00000 0.00000 0.00001 0.00001 1.89614 A33 1.77392 0.00003 0.00000 0.00012 0.00012 1.77404 D1 -1.08589 0.00000 0.00000 -0.00043 -0.00043 -1.08632 D2 1.11827 0.00000 0.00000 -0.00024 -0.00024 1.11803 D3 -3.10905 0.00000 0.00000 -0.00031 -0.00031 -3.10936 D4 3.11003 0.00000 0.00000 -0.00042 -0.00042 3.10961 D5 -0.96900 0.00000 0.00000 -0.00023 -0.00023 -0.96923 D6 1.08687 0.00000 0.00000 -0.00030 -0.00030 1.08657 D7 1.00615 0.00000 0.00000 -0.00038 -0.00038 1.00577 D8 -3.07288 0.00000 0.00000 -0.00019 -0.00019 -3.07307 D9 -1.01701 0.00000 0.00000 -0.00026 -0.00026 -1.01727 D10 1.11353 0.00000 0.00000 0.00016 0.00016 1.11369 D11 -3.04160 0.00000 0.00000 0.00025 0.00025 -3.04135 D12 -0.80572 -0.00001 0.00000 0.00014 0.00014 -0.80558 D13 -2.95466 0.00000 0.00000 0.00033 0.00033 -2.95434 D14 -0.82661 0.00001 0.00000 0.00041 0.00041 -0.82620 D15 1.40927 0.00000 0.00000 0.00030 0.00030 1.40958 D16 -0.94019 0.00000 0.00000 0.00028 0.00028 -0.93991 D17 1.18786 0.00001 0.00000 0.00036 0.00036 1.18823 D18 -2.85944 -0.00001 0.00000 0.00025 0.00025 -2.85918 D19 2.41433 0.00000 0.00000 0.00042 0.00042 2.41475 D20 0.32665 0.00000 0.00000 0.00046 0.00046 0.32711 D21 -1.73896 0.00001 0.00000 0.00041 0.00041 -1.73855 D22 1.04885 0.00000 0.00000 0.00061 0.00061 1.04946 D23 -0.95611 0.00000 0.00000 0.00065 0.00065 -0.95546 D24 -3.08247 0.00000 0.00000 0.00056 0.00056 -3.08191 D25 -3.12493 0.00000 0.00000 0.00064 0.00064 -3.12429 D26 1.15329 0.00000 0.00000 0.00068 0.00068 1.15397 D27 -0.97307 0.00000 0.00000 0.00059 0.00059 -0.97248 D28 -1.16572 0.00000 0.00000 0.00063 0.00063 -1.16509 D29 3.11250 0.00000 0.00000 0.00067 0.00067 3.11317 D30 0.98614 0.00000 0.00000 0.00058 0.00058 0.98671 D31 -1.09014 0.00000 0.00000 0.00002 0.00002 -1.09012 D32 -3.08219 0.00000 0.00000 0.00003 0.00003 -3.08216 D33 1.15332 0.00000 0.00000 -0.00001 -0.00001 1.15331 D34 1.04798 0.00000 0.00000 0.00045 0.00045 1.04842 D35 -1.04250 0.00000 0.00000 0.00044 0.00044 -1.04206 D36 3.13916 0.00000 0.00000 0.00043 0.00043 3.13958 D37 -3.10155 0.00000 0.00000 0.00037 0.00037 -3.10118 D38 1.09116 0.00000 0.00000 0.00036 0.00036 1.09152 D39 -1.01037 0.00000 0.00000 0.00035 0.00035 -1.01003 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 3 days 5 hours 56 minutes 52.3 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 08:04:02 2017.