Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136846/Gau-19842.inp" -scrdir="/scratch/8136846/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 19847. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts02.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 -1.96801 -1.33766 0.78357 1 -1.91925 -2.03541 -0.0561 1 -1.57519 -1.83998 1.67446 1 -3.0141 -1.07315 0.96506 6 -1.16068 -0.07755 0.49819 1 -1.29444 0.66068 1.30081 6 0.37815 -0.30715 0.35894 1 0.75729 -0.56478 1.36254 6 1.09636 0.91656 -0.1808 1 -0.00528 1.58094 -0.72535 1 1.69715 0.70404 -1.06687 6 1.70914 1.87078 0.81468 1 2.57923 1.40768 1.30696 1 2.05679 2.7878 0.3272 1 0.99905 2.15478 1.60128 8 -1.66605 0.48519 -0.71207 8 -1.14696 1.80373 -0.82724 1 1.8906 -2.74808 -0.42307 8 0.53726 -1.4396 -0.49236 8 1.96305 -1.77736 -0.45765 Add virtual bond connecting atoms O17 and H10 Dist= 2.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5235 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0987 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5621 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4272 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1033 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5181 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4256 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.509 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1677 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1017 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4217 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.974 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4657 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4247 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.9319 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1322 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5875 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9711 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.7397 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7566 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.655 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.2979 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.4883 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.1465 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.3414 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.9629 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2887 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.2558 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.4294 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.622 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.0368 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.0854 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.8594 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.7963 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4675 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.3924 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.9532 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.4666 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4336 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.929 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 107.764 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 99.9609 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 106.11 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.0993 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.3563 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.1181 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 56.5249 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.5786 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.947 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 176.5899 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.8093 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.3349 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.0222 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -69.5918 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 169.1145 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 46.3011 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 53.2642 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -68.0295 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 169.1571 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 169.8878 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 48.5941 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -74.2193 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 166.7435 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.2264 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.3415 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -125.5206 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 94.9833 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 115.1945 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -24.3017 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -6.0294 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -145.5255 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -171.5889 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -56.8209 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 65.4391 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 69.6926 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -170.9476 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -49.9925 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.7309 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.6289 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.584 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 54.2333 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 139.2134 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968009 -1.337663 0.783572 2 1 0 -1.919254 -2.035406 -0.056099 3 1 0 -1.575192 -1.839981 1.674459 4 1 0 -3.014105 -1.073153 0.965059 5 6 0 -1.160682 -0.077553 0.498190 6 1 0 -1.294444 0.660676 1.300810 7 6 0 0.378151 -0.307148 0.358942 8 1 0 0.757291 -0.564777 1.362543 9 6 0 1.096359 0.916558 -0.180800 10 1 0 -0.005284 1.580944 -0.725348 11 1 0 1.697145 0.704035 -1.066869 12 6 0 1.709142 1.870775 0.814682 13 1 0 2.579225 1.407684 1.306963 14 1 0 2.056788 2.787803 0.327200 15 1 0 0.999046 2.154776 1.601280 16 8 0 -1.666050 0.485191 -0.712068 17 8 0 -1.146956 1.803727 -0.827236 18 1 0 1.890596 -2.748080 -0.423073 19 8 0 0.537262 -1.439603 -0.492355 20 8 0 1.963046 -1.777358 -0.457647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092826 0.000000 3 H 1.095586 1.775218 0.000000 4 H 1.094175 1.779717 1.778129 0.000000 5 C 1.523515 2.171602 2.159069 2.155078 0.000000 6 H 2.171309 3.082280 2.543957 2.464980 1.098669 7 C 2.597448 2.904687 2.809931 3.530091 1.562085 8 H 2.891335 3.367371 2.676549 3.826208 2.159424 9 C 3.924523 4.221796 4.263529 4.708275 2.558030 10 H 3.827192 4.145982 4.463901 4.353701 2.362753 11 H 4.585413 4.648068 4.969415 5.429826 3.350741 12 C 4.880213 5.402015 5.029491 5.567620 3.483108 13 H 5.337434 5.826587 5.285978 6.128360 4.104503 14 H 5.781586 6.262521 6.035128 6.405295 4.311800 15 H 4.655018 5.368520 4.752909 5.189382 3.296138 16 O 2.377165 2.616833 3.333195 2.656773 1.427166 17 O 3.624522 3.991245 4.440549 3.869755 2.301338 18 H 4.281834 3.893267 4.151623 5.365481 4.158213 19 O 2.813319 2.565107 3.052515 3.856235 2.391521 20 O 4.145739 3.911532 4.131456 5.224177 3.682477 6 7 8 9 10 6 H 0.000000 7 C 2.149738 0.000000 8 H 2.390641 1.103329 0.000000 9 C 2.824284 1.518091 2.165924 0.000000 10 H 2.571798 2.210791 3.089487 1.396982 0.000000 11 H 3.815415 2.189788 2.897456 1.091434 1.945217 12 C 3.274475 2.592795 2.671720 1.508979 2.322703 13 H 3.945044 2.946883 2.685728 2.157205 3.292415 14 H 4.086972 3.521016 3.741714 2.163804 2.610844 15 H 2.753673 2.826656 2.740695 2.172202 2.598299 16 O 2.054401 2.440004 3.358426 2.845914 1.989722 17 O 2.420103 2.861601 3.745811 2.497481 1.167659 18 H 4.973517 2.976103 3.039674 3.757536 4.735629 19 O 3.313874 1.425650 2.062615 2.441547 3.077718 20 O 4.432541 2.310893 2.497457 2.843409 3.901817 11 12 13 14 15 11 H 0.000000 12 C 2.213969 0.000000 13 H 2.628358 1.101743 0.000000 14 H 2.532757 1.095188 1.771328 0.000000 15 H 3.116249 1.097100 1.772494 1.772800 0.000000 16 O 3.388932 3.955089 4.790599 4.499069 3.904079 17 O 3.058702 3.295100 4.312317 3.544729 3.259793 18 H 3.516958 4.785267 4.553856 5.588965 5.378742 19 O 2.504112 3.747032 3.938807 4.566354 4.185225 20 O 2.568884 3.871971 3.692969 4.633084 4.542043 16 17 18 19 20 16 O 0.000000 17 O 1.421710 0.000000 18 H 4.815318 5.487168 0.000000 19 O 2.933886 3.669867 1.883726 0.000000 20 O 4.284180 4.757402 0.974036 1.465654 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 6 0 -1.968008 -1.337664 0.783572 2 1 0 -1.919252 -2.035407 -0.056099 3 1 0 -1.575190 -1.839982 1.674459 4 1 0 -3.014104 -1.073155 0.965059 5 6 0 -1.160682 -0.077554 0.498190 6 1 0 -1.294444 0.660675 1.300810 7 6 0 0.378151 -0.307148 0.358942 8 1 0 0.757292 -0.564776 1.362543 9 6 0 1.096358 0.916559 -0.180800 10 1 0 -0.005285 1.580944 -0.725348 11 1 0 1.697145 0.704036 -1.066869 12 6 0 1.709141 1.870776 0.814682 13 1 0 2.579224 1.407686 1.306963 14 1 0 2.056786 2.787805 0.327200 15 1 0 0.999044 2.154777 1.601280 16 8 0 -1.666050 0.485190 -0.712068 17 8 0 -1.146957 1.803726 -0.827236 18 1 0 1.890598 -2.748078 -0.423073 19 8 0 0.537263 -1.439602 -0.492355 20 8 0 1.963048 -1.777356 -0.457647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6729573 1.4519242 0.9525862 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 508.1992712464 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 = 508.1877992232 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-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) = -497.815608166 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 0.86847411D+02 **** Warning!!: The largest beta MO coefficient is 0.87756361D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-01 9.30D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 6.94D-03 1.59D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.27D-04 2.47D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 5.68D-06 2.72D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.01D-08 2.97D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.20D-09 2.88D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-11 2.65D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-13 2.55D-08. 23 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.84D-14 7.66D-09. 13 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 5.23D-09. 13 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-14 6.56D-09. 13 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.21D-14 4.74D-09. 13 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.83D-14 8.09D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.49D-15 3.57D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-14 5.05D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.49D-14 6.39D-09. 6 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-14 6.51D-09. 6 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.85D-14 6.42D-09. 6 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-14 4.27D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 5.87D-15 3.26D-09. 1 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 568 with 63 vectors. 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 -- -19.32593 -19.32317 -19.31559 -19.30423 -10.36372 Alpha occ. eigenvalues -- -10.36142 -10.31984 -10.29758 -10.29062 -1.23405 Alpha occ. eigenvalues -- -1.22493 -1.03798 -0.99158 -0.90586 -0.85065 Alpha occ. eigenvalues -- -0.79342 -0.72088 -0.69189 -0.64407 -0.60515 Alpha occ. eigenvalues -- -0.58954 -0.57387 -0.55617 -0.54216 -0.52245 Alpha occ. eigenvalues -- -0.51082 -0.49807 -0.48498 -0.48073 -0.46582 Alpha occ. eigenvalues -- -0.45076 -0.44478 -0.42278 -0.41524 -0.36310 Alpha occ. eigenvalues -- -0.34753 -0.30257 Alpha virt. eigenvalues -- 0.02540 0.03333 0.03378 0.04293 0.05213 Alpha virt. eigenvalues -- 0.05414 0.05523 0.06156 0.06800 0.07228 Alpha virt. eigenvalues -- 0.08160 0.08554 0.10101 0.10539 0.11188 Alpha virt. eigenvalues -- 0.11388 0.11711 0.12172 0.12497 0.12983 Alpha virt. eigenvalues -- 0.13324 0.13721 0.14180 0.14719 0.15235 Alpha virt. eigenvalues -- 0.15293 0.15541 0.16064 0.16684 0.17224 Alpha virt. eigenvalues -- 0.17989 0.18849 0.19643 0.19949 0.20157 Alpha virt. eigenvalues -- 0.20989 0.21941 0.22240 0.23227 0.23338 Alpha virt. eigenvalues -- 0.23667 0.24251 0.24540 0.25106 0.25504 Alpha virt. eigenvalues -- 0.25896 0.26221 0.26721 0.27655 0.27959 Alpha virt. eigenvalues -- 0.28177 0.28709 0.29716 0.29905 0.30374 Alpha virt. eigenvalues -- 0.31035 0.31422 0.31895 0.32294 0.33228 Alpha virt. eigenvalues -- 0.33927 0.34977 0.35500 0.35770 0.36108 Alpha virt. eigenvalues -- 0.36307 0.36362 0.37164 0.37418 0.38082 Alpha virt. eigenvalues -- 0.38810 0.39281 0.39292 0.39677 0.40219 Alpha virt. eigenvalues -- 0.40333 0.41015 0.41295 0.41705 0.42624 Alpha virt. eigenvalues -- 0.42761 0.43357 0.43525 0.43992 0.44768 Alpha virt. eigenvalues -- 0.45071 0.45357 0.45494 0.47256 0.47495 Alpha virt. eigenvalues -- 0.48151 0.48510 0.48958 0.49626 0.50008 Alpha virt. eigenvalues -- 0.50670 0.50803 0.51896 0.52056 0.52762 Alpha virt. eigenvalues -- 0.53336 0.54307 0.54446 0.55861 0.55931 Alpha virt. eigenvalues -- 0.56339 0.56707 0.57732 0.57996 0.58180 Alpha virt. eigenvalues -- 0.59127 0.59517 0.60442 0.60612 0.61311 Alpha virt. eigenvalues -- 0.61866 0.62218 0.63070 0.63307 0.64019 Alpha virt. eigenvalues -- 0.64909 0.66190 0.66611 0.68522 0.69166 Alpha virt. eigenvalues -- 0.70511 0.71356 0.71560 0.72241 0.72835 Alpha virt. eigenvalues -- 0.73740 0.74591 0.74997 0.75760 0.76094 Alpha virt. eigenvalues -- 0.76549 0.77703 0.78897 0.79111 0.80134 Alpha virt. eigenvalues -- 0.80619 0.81013 0.81118 0.81760 0.83651 Alpha virt. eigenvalues -- 0.83886 0.84659 0.84768 0.85699 0.86610 Alpha virt. eigenvalues -- 0.86852 0.87228 0.88074 0.89185 0.89735 Alpha virt. eigenvalues -- 0.89887 0.90955 0.91234 0.91451 0.92038 Alpha virt. eigenvalues -- 0.92914 0.93847 0.94117 0.94684 0.94923 Alpha virt. eigenvalues -- 0.96135 0.96452 0.96755 0.98029 0.98976 Alpha virt. eigenvalues -- 0.99192 0.99441 1.00423 1.01013 1.01350 Alpha virt. eigenvalues -- 1.01810 1.02654 1.02995 1.03820 1.04929 Alpha virt. eigenvalues -- 1.05064 1.06358 1.07057 1.07356 1.08165 Alpha virt. eigenvalues -- 1.08243 1.09527 1.10572 1.11017 1.11691 Alpha virt. eigenvalues -- 1.12366 1.12887 1.13395 1.13947 1.14227 Alpha virt. eigenvalues -- 1.15787 1.15986 1.16709 1.17885 1.18196 Alpha virt. eigenvalues -- 1.19760 1.20209 1.20512 1.21476 1.21828 Alpha virt. eigenvalues -- 1.22644 1.23454 1.24353 1.24975 1.25329 Alpha virt. eigenvalues -- 1.27120 1.27643 1.28277 1.29102 1.30759 Alpha virt. eigenvalues -- 1.30973 1.31820 1.33001 1.33739 1.34594 Alpha virt. eigenvalues -- 1.35506 1.36337 1.36952 1.37944 1.38709 Alpha virt. eigenvalues -- 1.39650 1.40469 1.40852 1.42040 1.42377 Alpha virt. eigenvalues -- 1.43911 1.44255 1.44814 1.45554 1.46355 Alpha virt. eigenvalues -- 1.47369 1.48115 1.49815 1.50482 1.50946 Alpha virt. eigenvalues -- 1.51540 1.52399 1.52899 1.53553 1.53879 Alpha virt. eigenvalues -- 1.54602 1.55066 1.55546 1.55945 1.57254 Alpha virt. eigenvalues -- 1.57979 1.58660 1.59244 1.59931 1.60864 Alpha virt. eigenvalues -- 1.61390 1.61746 1.62590 1.62823 1.63657 Alpha virt. eigenvalues -- 1.64949 1.65560 1.67274 1.67840 1.67998 Alpha virt. eigenvalues -- 1.69132 1.69726 1.70190 1.71457 1.72366 Alpha virt. eigenvalues -- 1.72575 1.73186 1.73811 1.74611 1.75150 Alpha virt. eigenvalues -- 1.75794 1.76801 1.78140 1.79097 1.79693 Alpha virt. eigenvalues -- 1.80085 1.81736 1.82138 1.84169 1.84670 Alpha virt. eigenvalues -- 1.85543 1.86046 1.86971 1.87666 1.89153 Alpha virt. eigenvalues -- 1.89963 1.90538 1.92205 1.94727 1.95199 Alpha virt. eigenvalues -- 1.96253 1.96567 1.97485 1.98299 1.99619 Alpha virt. eigenvalues -- 2.01488 2.02349 2.03779 2.04758 2.05717 Alpha virt. eigenvalues -- 2.07451 2.07815 2.09120 2.09738 2.10975 Alpha virt. eigenvalues -- 2.12072 2.12190 2.12466 2.12858 2.14731 Alpha virt. eigenvalues -- 2.14892 2.17032 2.17363 2.19078 2.20984 Alpha virt. eigenvalues -- 2.21588 2.22675 2.24284 2.26130 2.27178 Alpha virt. eigenvalues -- 2.27839 2.29360 2.30429 2.31628 2.32590 Alpha virt. eigenvalues -- 2.34788 2.35613 2.36536 2.37746 2.38161 Alpha virt. eigenvalues -- 2.39935 2.41440 2.42091 2.43103 2.44363 Alpha virt. eigenvalues -- 2.47014 2.48152 2.49675 2.51740 2.52858 Alpha virt. eigenvalues -- 2.54116 2.54777 2.57878 2.59074 2.59977 Alpha virt. eigenvalues -- 2.61571 2.62364 2.64795 2.65845 2.67727 Alpha virt. eigenvalues -- 2.68748 2.71309 2.73164 2.73521 2.74768 Alpha virt. eigenvalues -- 2.78729 2.79866 2.80665 2.82937 2.84634 Alpha virt. eigenvalues -- 2.86291 2.86942 2.89218 2.90316 2.91151 Alpha virt. eigenvalues -- 2.93773 2.96500 2.97830 2.98029 2.99713 Alpha virt. eigenvalues -- 3.01379 3.04756 3.06171 3.10552 3.12101 Alpha virt. eigenvalues -- 3.13949 3.15534 3.17085 3.19845 3.20934 Alpha virt. eigenvalues -- 3.21242 3.23100 3.26217 3.26531 3.27469 Alpha virt. eigenvalues -- 3.29440 3.32022 3.34539 3.35468 3.36678 Alpha virt. eigenvalues -- 3.38148 3.38880 3.40136 3.40847 3.41769 Alpha virt. eigenvalues -- 3.44230 3.45966 3.46394 3.46699 3.48042 Alpha virt. eigenvalues -- 3.49032 3.49798 3.50920 3.52179 3.53124 Alpha virt. eigenvalues -- 3.55084 3.55675 3.56780 3.57973 3.59305 Alpha virt. eigenvalues -- 3.61294 3.63608 3.64443 3.64895 3.67031 Alpha virt. eigenvalues -- 3.67717 3.69716 3.70744 3.72977 3.73645 Alpha virt. eigenvalues -- 3.75367 3.75592 3.77204 3.77922 3.79378 Alpha virt. eigenvalues -- 3.81451 3.82672 3.83986 3.84636 3.85155 Alpha virt. eigenvalues -- 3.90033 3.91680 3.91791 3.92488 3.93738 Alpha virt. eigenvalues -- 3.94855 3.95428 3.96431 3.98318 3.99260 Alpha virt. eigenvalues -- 4.00460 4.02139 4.04063 4.04203 4.05635 Alpha virt. eigenvalues -- 4.06080 4.07871 4.08945 4.10263 4.10377 Alpha virt. eigenvalues -- 4.11953 4.13446 4.15115 4.16528 4.18676 Alpha virt. eigenvalues -- 4.19454 4.22104 4.23545 4.24219 4.24905 Alpha virt. eigenvalues -- 4.26446 4.27376 4.29119 4.30347 4.32784 Alpha virt. eigenvalues -- 4.33958 4.34940 4.36168 4.37960 4.38976 Alpha virt. eigenvalues -- 4.40057 4.41540 4.42812 4.45360 4.46842 Alpha virt. eigenvalues -- 4.49736 4.50336 4.52900 4.53580 4.55343 Alpha virt. eigenvalues -- 4.57828 4.58681 4.60534 4.61390 4.62152 Alpha virt. eigenvalues -- 4.63743 4.64381 4.65585 4.66849 4.67872 Alpha virt. eigenvalues -- 4.69814 4.72658 4.74869 4.75801 4.77762 Alpha virt. eigenvalues -- 4.80567 4.81784 4.83898 4.85831 4.86248 Alpha virt. eigenvalues -- 4.88435 4.92082 4.92892 4.94591 4.96243 Alpha virt. eigenvalues -- 4.96974 4.97961 4.98328 4.99438 5.01547 Alpha virt. eigenvalues -- 5.04149 5.05947 5.06880 5.07974 5.10033 Alpha virt. eigenvalues -- 5.10562 5.12202 5.14353 5.14966 5.16437 Alpha virt. eigenvalues -- 5.17446 5.17985 5.20387 5.22452 5.24455 Alpha virt. eigenvalues -- 5.25006 5.27710 5.28572 5.30016 5.31231 Alpha virt. eigenvalues -- 5.33915 5.36217 5.37889 5.41510 5.44199 Alpha virt. eigenvalues -- 5.45139 5.49846 5.50300 5.53474 5.55023 Alpha virt. eigenvalues -- 5.57749 5.59599 5.61337 5.62835 5.64664 Alpha virt. eigenvalues -- 5.69738 5.73810 5.76515 5.78701 5.83084 Alpha virt. eigenvalues -- 5.86544 5.88596 5.92519 5.93095 5.94123 Alpha virt. eigenvalues -- 5.97391 5.99954 6.05886 6.12376 6.15557 Alpha virt. eigenvalues -- 6.23783 6.26506 6.29322 6.32216 6.35885 Alpha virt. eigenvalues -- 6.38563 6.39654 6.44437 6.44558 6.48152 Alpha virt. eigenvalues -- 6.50809 6.52614 6.54436 6.55419 6.57544 Alpha virt. eigenvalues -- 6.61852 6.64417 6.65647 6.68972 6.71232 Alpha virt. eigenvalues -- 6.73485 6.78282 6.80147 6.82041 6.83916 Alpha virt. eigenvalues -- 6.89057 6.90225 6.91976 6.93406 6.98753 Alpha virt. eigenvalues -- 6.99570 7.01483 7.04061 7.06453 7.07775 Alpha virt. eigenvalues -- 7.10319 7.10852 7.14945 7.16560 7.21130 Alpha virt. eigenvalues -- 7.24337 7.32442 7.33200 7.39566 7.47805 Alpha virt. eigenvalues -- 7.50715 7.53836 7.59593 7.67706 7.81644 Alpha virt. eigenvalues -- 7.88683 7.92693 8.00488 8.10603 8.31807 Alpha virt. eigenvalues -- 8.41910 14.25250 14.74371 15.00667 15.36137 Alpha virt. eigenvalues -- 17.02226 17.45102 17.97168 18.34835 18.87618 Beta occ. eigenvalues -- -19.32586 -19.32315 -19.31420 -19.29464 -10.36395 Beta occ. eigenvalues -- -10.36096 -10.31179 -10.29784 -10.29063 -1.23265 Beta occ. eigenvalues -- -1.21507 -1.03649 -0.97587 -0.89322 -0.84558 Beta occ. eigenvalues -- -0.79140 -0.71043 -0.68157 -0.64022 -0.60027 Beta occ. eigenvalues -- -0.57943 -0.56915 -0.55178 -0.53057 -0.51446 Beta occ. eigenvalues -- -0.50257 -0.49236 -0.48055 -0.47823 -0.45843 Beta occ. eigenvalues -- -0.44688 -0.43263 -0.42020 -0.39508 -0.35907 Beta occ. eigenvalues -- -0.33441 Beta virt. eigenvalues -- -0.04080 0.02642 0.03391 0.03497 0.04421 Beta virt. eigenvalues -- 0.05293 0.05485 0.05658 0.06230 0.06944 Beta virt. eigenvalues -- 0.07297 0.08341 0.08599 0.10199 0.10635 Beta virt. eigenvalues -- 0.11278 0.11518 0.11865 0.12421 0.12576 Beta virt. eigenvalues -- 0.13106 0.13409 0.13901 0.14301 0.14824 Beta virt. eigenvalues -- 0.15306 0.15361 0.15679 0.16154 0.16752 Beta virt. eigenvalues -- 0.17321 0.18127 0.18964 0.19766 0.20047 Beta virt. eigenvalues -- 0.20367 0.21095 0.22156 0.22418 0.23346 Beta virt. eigenvalues -- 0.23592 0.23816 0.24391 0.24667 0.25221 Beta virt. eigenvalues -- 0.25656 0.26035 0.26443 0.26893 0.27884 Beta virt. eigenvalues -- 0.28072 0.28293 0.29083 0.29862 0.30125 Beta virt. eigenvalues -- 0.30543 0.31178 0.31502 0.31994 0.32458 Beta virt. eigenvalues -- 0.33307 0.34047 0.35054 0.35608 0.35915 Beta virt. eigenvalues -- 0.36238 0.36404 0.36480 0.37259 0.37780 Beta virt. eigenvalues -- 0.38196 0.38914 0.39359 0.39432 0.39821 Beta virt. eigenvalues -- 0.40447 0.40892 0.41232 0.41440 0.41961 Beta virt. eigenvalues -- 0.42747 0.42868 0.43582 0.43598 0.44152 Beta virt. eigenvalues -- 0.44926 0.45180 0.45503 0.45751 0.47329 Beta virt. eigenvalues -- 0.47589 0.48372 0.48571 0.49012 0.49731 Beta virt. eigenvalues -- 0.50127 0.50812 0.50899 0.52125 0.52205 Beta virt. eigenvalues -- 0.52868 0.53568 0.54387 0.54798 0.56000 Beta virt. eigenvalues -- 0.56034 0.56383 0.56917 0.57874 0.58125 Beta virt. eigenvalues -- 0.58377 0.59238 0.59624 0.60502 0.60655 Beta virt. eigenvalues -- 0.61586 0.61887 0.62279 0.63181 0.63389 Beta virt. eigenvalues -- 0.64149 0.65003 0.66391 0.66713 0.68569 Beta virt. eigenvalues -- 0.69312 0.70622 0.71456 0.71763 0.72324 Beta virt. eigenvalues -- 0.72872 0.73922 0.74672 0.75040 0.75881 Beta virt. eigenvalues -- 0.76230 0.76600 0.77758 0.78976 0.79178 Beta virt. eigenvalues -- 0.80289 0.80689 0.81055 0.81230 0.81854 Beta virt. eigenvalues -- 0.83716 0.83968 0.84717 0.84940 0.85775 Beta virt. eigenvalues -- 0.86717 0.86940 0.87294 0.88194 0.89227 Beta virt. eigenvalues -- 0.89891 0.89978 0.91030 0.91329 0.91552 Beta virt. eigenvalues -- 0.92120 0.92957 0.93983 0.94214 0.94835 Beta virt. eigenvalues -- 0.94980 0.96251 0.96554 0.96990 0.98064 Beta virt. eigenvalues -- 0.99055 0.99369 0.99559 1.00497 1.01115 Beta virt. eigenvalues -- 1.01422 1.01964 1.02694 1.03050 1.03886 Beta virt. eigenvalues -- 1.05012 1.05167 1.06441 1.07153 1.07508 Beta virt. eigenvalues -- 1.08281 1.08337 1.09689 1.10639 1.11130 Beta virt. eigenvalues -- 1.11750 1.12505 1.12989 1.13459 1.14006 Beta virt. eigenvalues -- 1.14459 1.15826 1.16133 1.16757 1.17979 Beta virt. eigenvalues -- 1.18277 1.19798 1.20252 1.20607 1.21556 Beta virt. eigenvalues -- 1.21864 1.22739 1.23578 1.24410 1.25003 Beta virt. eigenvalues -- 1.25350 1.27214 1.27699 1.28288 1.29163 Beta virt. eigenvalues -- 1.30895 1.31049 1.31898 1.33097 1.33837 Beta virt. eigenvalues -- 1.34626 1.35580 1.36464 1.37104 1.38024 Beta virt. eigenvalues -- 1.38829 1.39680 1.40642 1.40923 1.42107 Beta virt. eigenvalues -- 1.42579 1.43981 1.44315 1.44911 1.45675 Beta virt. eigenvalues -- 1.46481 1.47451 1.48232 1.49915 1.50606 Beta virt. eigenvalues -- 1.51180 1.51682 1.52554 1.52994 1.53619 Beta virt. eigenvalues -- 1.53929 1.54702 1.55169 1.55750 1.56077 Beta virt. eigenvalues -- 1.57355 1.58132 1.58922 1.59441 1.59991 Beta virt. eigenvalues -- 1.60916 1.61523 1.61890 1.62739 1.62928 Beta virt. eigenvalues -- 1.63814 1.65245 1.65784 1.67451 1.67968 Beta virt. eigenvalues -- 1.68245 1.69221 1.69853 1.70295 1.71666 Beta virt. eigenvalues -- 1.72498 1.72632 1.73292 1.74131 1.75118 Beta virt. eigenvalues -- 1.75243 1.75870 1.76950 1.78391 1.79182 Beta virt. eigenvalues -- 1.79821 1.80225 1.81911 1.82277 1.84311 Beta virt. eigenvalues -- 1.84780 1.85684 1.86264 1.87146 1.87863 Beta virt. eigenvalues -- 1.89287 1.90033 1.90771 1.92340 1.94906 Beta virt. eigenvalues -- 1.95329 1.96516 1.96834 1.97655 1.98547 Beta virt. eigenvalues -- 1.99751 2.01581 2.02480 2.04007 2.05110 Beta virt. eigenvalues -- 2.06038 2.07510 2.07973 2.09207 2.09915 Beta virt. eigenvalues -- 2.11104 2.12257 2.12464 2.12666 2.13023 Beta virt. eigenvalues -- 2.14901 2.15234 2.17220 2.17592 2.19235 Beta virt. eigenvalues -- 2.21285 2.21824 2.22882 2.24606 2.26434 Beta virt. eigenvalues -- 2.27483 2.28075 2.29513 2.30660 2.32014 Beta virt. eigenvalues -- 2.32850 2.34999 2.35863 2.36621 2.37914 Beta virt. eigenvalues -- 2.38437 2.40162 2.41715 2.42216 2.43328 Beta virt. eigenvalues -- 2.44592 2.47268 2.48431 2.49917 2.51914 Beta virt. eigenvalues -- 2.53122 2.54394 2.54877 2.58491 2.59447 Beta virt. eigenvalues -- 2.60296 2.61823 2.62742 2.64978 2.65973 Beta virt. eigenvalues -- 2.67932 2.68904 2.71445 2.73410 2.73722 Beta virt. eigenvalues -- 2.74933 2.78829 2.80065 2.80876 2.83189 Beta virt. eigenvalues -- 2.84873 2.86731 2.87388 2.89515 2.90452 Beta virt. eigenvalues -- 2.91313 2.94043 2.96687 2.98146 2.98323 Beta virt. eigenvalues -- 3.00240 3.01720 3.05039 3.06435 3.10782 Beta virt. eigenvalues -- 3.12229 3.14129 3.15669 3.17255 3.20081 Beta virt. eigenvalues -- 3.21116 3.21559 3.23350 3.26574 3.26878 Beta virt. eigenvalues -- 3.27772 3.29677 3.32349 3.34913 3.35676 Beta virt. eigenvalues -- 3.36923 3.38472 3.39508 3.40382 3.41116 Beta virt. eigenvalues -- 3.42223 3.44458 3.46261 3.46625 3.47192 Beta virt. eigenvalues -- 3.48206 3.49289 3.50187 3.51224 3.52344 Beta virt. eigenvalues -- 3.53300 3.55417 3.56061 3.56970 3.58353 Beta virt. eigenvalues -- 3.59838 3.61534 3.64036 3.64704 3.65226 Beta virt. eigenvalues -- 3.67208 3.68094 3.69965 3.70952 3.73245 Beta virt. eigenvalues -- 3.74046 3.75554 3.76300 3.77662 3.78195 Beta virt. eigenvalues -- 3.80171 3.82054 3.82875 3.84331 3.85111 Beta virt. eigenvalues -- 3.85408 3.90231 3.91847 3.92314 3.92661 Beta virt. eigenvalues -- 3.94168 3.95161 3.95612 3.96601 3.98499 Beta virt. eigenvalues -- 3.99506 4.00758 4.02388 4.04371 4.04553 Beta virt. eigenvalues -- 4.05757 4.06323 4.08405 4.09208 4.10488 Beta virt. eigenvalues -- 4.10635 4.12400 4.14076 4.15387 4.16925 Beta virt. eigenvalues -- 4.18941 4.19878 4.22653 4.23995 4.24619 Beta virt. eigenvalues -- 4.25173 4.26883 4.27735 4.29559 4.30575 Beta virt. eigenvalues -- 4.33008 4.34323 4.35259 4.36557 4.38357 Beta virt. eigenvalues -- 4.39212 4.40353 4.41739 4.42949 4.45591 Beta virt. eigenvalues -- 4.47152 4.49978 4.50466 4.53127 4.53843 Beta virt. eigenvalues -- 4.55789 4.57919 4.58978 4.60676 4.61686 Beta virt. eigenvalues -- 4.62406 4.64042 4.64722 4.65888 4.67001 Beta virt. eigenvalues -- 4.68035 4.70113 4.72942 4.75262 4.76066 Beta virt. eigenvalues -- 4.77945 4.80723 4.82081 4.84119 4.86020 Beta virt. eigenvalues -- 4.86522 4.88792 4.92495 4.93141 4.94844 Beta virt. eigenvalues -- 4.96542 4.97261 4.98261 4.98440 4.99671 Beta virt. eigenvalues -- 5.01698 5.04428 5.06127 5.07226 5.08101 Beta virt. eigenvalues -- 5.10208 5.10814 5.12453 5.14551 5.15244 Beta virt. eigenvalues -- 5.16793 5.17874 5.18187 5.20725 5.22764 Beta virt. eigenvalues -- 5.24691 5.25208 5.27865 5.28799 5.30227 Beta virt. eigenvalues -- 5.31526 5.34188 5.36363 5.38347 5.41659 Beta virt. eigenvalues -- 5.44768 5.45635 5.50076 5.50647 5.53766 Beta virt. eigenvalues -- 5.55227 5.58106 5.59874 5.61619 5.63281 Beta virt. eigenvalues -- 5.64915 5.70170 5.74181 5.77194 5.78975 Beta virt. eigenvalues -- 5.83503 5.87017 5.88849 5.92602 5.93355 Beta virt. eigenvalues -- 5.94415 5.97609 6.00136 6.06023 6.12531 Beta virt. eigenvalues -- 6.15761 6.24254 6.26781 6.29691 6.32645 Beta virt. eigenvalues -- 6.36511 6.39025 6.39916 6.44625 6.45160 Beta virt. eigenvalues -- 6.48542 6.51011 6.52863 6.54616 6.55683 Beta virt. eigenvalues -- 6.57747 6.62969 6.64631 6.65986 6.69588 Beta virt. eigenvalues -- 6.71829 6.73862 6.78744 6.80376 6.82139 Beta virt. eigenvalues -- 6.83959 6.89736 6.90649 6.92739 6.93618 Beta virt. eigenvalues -- 6.99342 6.99819 7.01833 7.05164 7.07173 Beta virt. eigenvalues -- 7.08480 7.10548 7.11567 7.15681 7.16738 Beta virt. eigenvalues -- 7.22809 7.25267 7.32996 7.33746 7.40648 Beta virt. eigenvalues -- 7.48310 7.51374 7.54089 7.61118 7.67747 Beta virt. eigenvalues -- 7.82812 7.88825 7.94661 8.01999 8.10634 Beta virt. eigenvalues -- 8.31838 8.42385 14.26463 14.74411 15.00883 Beta virt. eigenvalues -- 15.36155 17.02693 17.45191 17.97196 18.35613 Beta virt. eigenvalues -- 18.87642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.143637 0.383516 0.362092 0.458059 -0.273209 -0.121870 2 H 0.383516 0.406891 -0.018467 -0.005547 -0.033876 -0.000793 3 H 0.362092 -0.018467 0.376438 -0.005088 0.000511 0.004028 4 H 0.458059 -0.005547 -0.005088 0.417926 -0.067897 -0.033061 5 C -0.273209 -0.033876 0.000511 -0.067897 5.910515 0.349400 6 H -0.121870 -0.000793 0.004028 -0.033061 0.349400 0.579204 7 C 0.068440 -0.023162 0.016917 -0.009955 -0.376729 -0.096208 8 H -0.013659 0.005007 -0.017365 0.000104 0.055738 -0.013234 9 C -0.035900 -0.000861 0.002544 -0.001550 0.092543 0.017637 10 H 0.006474 0.000569 0.000546 -0.000869 -0.004313 0.002761 11 H -0.003236 -0.001909 -0.000025 -0.000199 0.017023 0.013223 12 C -0.000664 0.001177 -0.002027 0.001030 -0.052178 -0.004482 13 H 0.001166 0.000121 0.000232 -0.000118 -0.012443 -0.000640 14 H 0.000352 0.000116 0.000008 -0.000001 -0.006173 -0.004463 15 H -0.000478 -0.000100 -0.000509 0.000674 0.011998 0.009150 16 O 0.065108 0.014965 -0.004241 0.018363 -0.173225 -0.114986 17 O -0.011512 -0.002080 0.001542 -0.001349 -0.071016 0.037790 18 H -0.000950 -0.000475 -0.000696 -0.000249 0.004747 0.000845 19 O 0.029974 -0.006510 0.005918 0.012986 0.032307 -0.006649 20 O -0.005727 -0.000108 -0.004360 -0.000472 -0.002658 0.001596 7 8 9 10 11 12 1 C 0.068440 -0.013659 -0.035900 0.006474 -0.003236 -0.000664 2 H -0.023162 0.005007 -0.000861 0.000569 -0.001909 0.001177 3 H 0.016917 -0.017365 0.002544 0.000546 -0.000025 -0.002027 4 H -0.009955 0.000104 -0.001550 -0.000869 -0.000199 0.001030 5 C -0.376729 0.055738 0.092543 -0.004313 0.017023 -0.052178 6 H -0.096208 -0.013234 0.017637 0.002761 0.013223 -0.004482 7 C 6.354180 0.128633 -0.165837 -0.019681 -0.258865 0.105107 8 H 0.128633 0.591766 -0.107373 0.005135 -0.018039 0.028970 9 C -0.165837 -0.107373 6.310081 0.152846 0.420776 -0.078965 10 H -0.019681 0.005135 0.152846 0.434036 -0.049642 -0.016908 11 H -0.258865 -0.018039 0.420776 -0.049642 0.717653 -0.108977 12 C 0.105107 0.028970 -0.078965 -0.016908 -0.108977 5.855490 13 H 0.011312 -0.010243 -0.001213 0.004400 -0.006606 0.393297 14 H 0.034039 0.001820 -0.029429 -0.007477 -0.039120 0.456428 15 H -0.044486 -0.002413 -0.004397 -0.012346 0.018980 0.334497 16 O 0.127451 0.002206 0.038928 0.019934 0.005303 0.004207 17 O 0.051081 -0.012669 -0.233449 0.043451 -0.028453 0.028081 18 H -0.009458 0.011706 -0.003018 -0.000819 0.004808 -0.000227 19 O -0.243281 -0.064036 0.031879 0.020042 0.048590 -0.007295 20 O -0.131283 0.059373 0.010166 0.001120 -0.024051 -0.004579 13 14 15 16 17 18 1 C 0.001166 0.000352 -0.000478 0.065108 -0.011512 -0.000950 2 H 0.000121 0.000116 -0.000100 0.014965 -0.002080 -0.000475 3 H 0.000232 0.000008 -0.000509 -0.004241 0.001542 -0.000696 4 H -0.000118 -0.000001 0.000674 0.018363 -0.001349 -0.000249 5 C -0.012443 -0.006173 0.011998 -0.173225 -0.071016 0.004747 6 H -0.000640 -0.004463 0.009150 -0.114986 0.037790 0.000845 7 C 0.011312 0.034039 -0.044486 0.127451 0.051081 -0.009458 8 H -0.010243 0.001820 -0.002413 0.002206 -0.012669 0.011706 9 C -0.001213 -0.029429 -0.004397 0.038928 -0.233449 -0.003018 10 H 0.004400 -0.007477 -0.012346 0.019934 0.043451 -0.000819 11 H -0.006606 -0.039120 0.018980 0.005303 -0.028453 0.004808 12 C 0.393297 0.456428 0.334497 0.004207 0.028081 -0.000227 13 H 0.351900 0.012108 -0.013103 0.000625 -0.000136 -0.000206 14 H 0.012108 0.394968 -0.019084 0.001323 -0.000797 -0.000276 15 H -0.013103 -0.019084 0.392329 -0.005219 0.019801 0.000017 16 O 0.000625 0.001323 -0.005219 8.745050 -0.234949 0.000117 17 O -0.000136 -0.000797 0.019801 -0.234949 8.945297 -0.000320 18 H -0.000206 -0.000276 0.000017 0.000117 -0.000320 0.677018 19 O 0.000911 -0.003687 0.003368 -0.024783 0.013157 0.032573 20 O -0.000140 -0.000037 0.001249 -0.003037 0.000893 0.134655 19 20 1 C 0.029974 -0.005727 2 H -0.006510 -0.000108 3 H 0.005918 -0.004360 4 H 0.012986 -0.000472 5 C 0.032307 -0.002658 6 H -0.006649 0.001596 7 C -0.243281 -0.131283 8 H -0.064036 0.059373 9 C 0.031879 0.010166 10 H 0.020042 0.001120 11 H 0.048590 -0.024051 12 C -0.007295 -0.004579 13 H 0.000911 -0.000140 14 H -0.003687 -0.000037 15 H 0.003368 0.001249 16 O -0.024783 -0.003037 17 O 0.013157 0.000893 18 H 0.032573 0.134655 19 O 8.835559 -0.146871 20 O -0.146871 8.386336 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.019673 0.001829 -0.005267 0.005561 -0.037293 -0.000265 2 H 0.001829 0.000283 0.000133 0.000058 -0.005361 0.000303 3 H -0.005267 0.000133 0.000250 -0.000704 0.007773 -0.000199 4 H 0.005561 0.000058 -0.000704 0.001714 -0.010255 -0.000310 5 C -0.037293 -0.005361 0.007773 -0.010255 0.127067 -0.005252 6 H -0.000265 0.000303 -0.000199 -0.000310 -0.005252 0.000180 7 C 0.018345 0.003657 -0.003253 0.002876 -0.041966 0.008465 8 H -0.001480 -0.000332 0.000587 0.000096 -0.001318 -0.000866 9 C -0.016596 -0.002361 0.001716 -0.001788 0.056657 -0.006438 10 H 0.000492 0.000083 -0.000342 0.000197 -0.006380 0.000260 11 H -0.001361 -0.000136 0.000071 -0.000133 0.003900 -0.000098 12 C 0.001161 0.000156 -0.000006 0.000101 -0.005661 -0.000043 13 H -0.000006 0.000016 -0.000017 0.000005 -0.000356 0.000226 14 H 0.000076 0.000008 0.000009 -0.000002 -0.000068 0.000033 15 H 0.000167 -0.000006 -0.000008 0.000001 -0.001060 -0.000277 16 O 0.004113 -0.000073 -0.000434 0.002498 -0.014521 -0.001379 17 O 0.008548 0.001076 -0.000304 0.000191 -0.018136 0.002756 18 H 0.000020 0.000045 -0.000039 0.000005 -0.000117 0.000000 19 O 0.001413 0.000095 -0.000073 0.000147 -0.004011 0.000008 20 O 0.000944 0.000021 -0.000040 0.000055 -0.002419 -0.000057 7 8 9 10 11 12 1 C 0.018345 -0.001480 -0.016596 0.000492 -0.001361 0.001161 2 H 0.003657 -0.000332 -0.002361 0.000083 -0.000136 0.000156 3 H -0.003253 0.000587 0.001716 -0.000342 0.000071 -0.000006 4 H 0.002876 0.000096 -0.001788 0.000197 -0.000133 0.000101 5 C -0.041966 -0.001318 0.056657 -0.006380 0.003900 -0.005661 6 H 0.008465 -0.000866 -0.006438 0.000260 -0.000098 -0.000043 7 C 0.001738 0.014611 -0.110825 0.008503 -0.003591 0.019535 8 H 0.014611 0.015542 -0.001008 -0.002117 0.002316 0.001233 9 C -0.110825 -0.001008 0.884758 -0.012690 0.050795 -0.041209 10 H 0.008503 -0.002117 -0.012690 -0.101347 0.007732 0.001505 11 H -0.003591 0.002316 0.050795 0.007732 -0.044913 0.003894 12 C 0.019535 0.001233 -0.041209 0.001505 0.003894 -0.005375 13 H 0.002272 0.000269 -0.004962 -0.000996 0.000627 0.010373 14 H -0.000271 0.000020 -0.008299 0.002336 0.000240 0.004904 15 H 0.002268 -0.000391 -0.000282 0.002132 -0.001150 -0.000679 16 O -0.012939 0.000558 0.037085 -0.004891 0.001441 -0.001213 17 O 0.041015 0.000538 -0.162253 -0.011107 -0.008697 0.009593 18 H -0.000138 0.000149 0.000006 0.000025 -0.000149 0.000026 19 O 0.002648 -0.000508 -0.000849 -0.000559 0.000783 -0.001011 20 O 0.004231 -0.001813 -0.001649 0.000247 0.000102 -0.000060 13 14 15 16 17 18 1 C -0.000006 0.000076 0.000167 0.004113 0.008548 0.000020 2 H 0.000016 0.000008 -0.000006 -0.000073 0.001076 0.000045 3 H -0.000017 0.000009 -0.000008 -0.000434 -0.000304 -0.000039 4 H 0.000005 -0.000002 0.000001 0.002498 0.000191 0.000005 5 C -0.000356 -0.000068 -0.001060 -0.014521 -0.018136 -0.000117 6 H 0.000226 0.000033 -0.000277 -0.001379 0.002756 0.000000 7 C 0.002272 -0.000271 0.002268 -0.012939 0.041015 -0.000138 8 H 0.000269 0.000020 -0.000391 0.000558 0.000538 0.000149 9 C -0.004962 -0.008299 -0.000282 0.037085 -0.162253 0.000006 10 H -0.000996 0.002336 0.002132 -0.004891 -0.011107 0.000025 11 H 0.000627 0.000240 -0.001150 0.001441 -0.008697 -0.000149 12 C 0.010373 0.004904 -0.000679 -0.001213 0.009593 0.000026 13 H 0.011111 0.000789 0.000900 -0.000246 0.000971 -0.000012 14 H 0.000789 0.000951 0.001293 -0.000090 0.000753 0.000001 15 H 0.000900 0.001293 0.001495 0.000091 0.000236 -0.000001 16 O -0.000246 -0.000090 0.000091 0.071096 -0.033153 -0.000020 17 O 0.000971 0.000753 0.000236 -0.033153 0.512053 0.000000 18 H -0.000012 0.000001 -0.000001 -0.000020 0.000000 -0.000022 19 O -0.000072 0.000057 0.000016 0.001509 -0.000332 0.000042 20 O 0.000058 -0.000037 0.000007 -0.000231 0.000623 0.000408 19 20 1 C 0.001413 0.000944 2 H 0.000095 0.000021 3 H -0.000073 -0.000040 4 H 0.000147 0.000055 5 C -0.004011 -0.002419 6 H 0.000008 -0.000057 7 C 0.002648 0.004231 8 H -0.000508 -0.001813 9 C -0.000849 -0.001649 10 H -0.000559 0.000247 11 H 0.000783 0.000102 12 C -0.001011 -0.000060 13 H -0.000072 0.000058 14 H 0.000057 -0.000037 15 H 0.000016 0.000007 16 O 0.001509 -0.000231 17 O -0.000332 0.000623 18 H 0.000042 0.000408 19 O 0.004449 0.000346 20 O 0.000346 -0.000086 Mulliken charges and spin densities: 1 2 1 C -1.051616 0.000070 2 H 0.281525 -0.000506 3 H 0.282001 -0.000147 4 H 0.217212 0.000312 5 C 0.598936 0.041223 6 H 0.380753 -0.002956 7 C 0.481786 -0.042819 8 H 0.368573 0.026084 9 C -0.415408 0.659808 10 H 0.420740 -0.116917 11 H 0.292763 0.011671 12 C -0.931984 -0.002777 13 H 0.268775 0.020949 14 H 0.209382 0.002701 15 H 0.310073 0.004752 16 O -0.483139 0.049202 17 O -0.544363 0.344371 18 H 0.150207 0.000229 19 O -0.564151 0.004097 20 O -0.272065 0.000651 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.270878 -0.000270 5 C 0.979689 0.038268 7 C 0.850359 -0.016735 9 C -0.122645 0.671479 12 C -0.143754 0.025625 16 O -0.483139 0.049202 17 O -0.123623 0.227454 19 O -0.564151 0.004097 20 O -0.121857 0.000879 APT charges: 1 1 C -2.343659 2 H 0.528402 3 H 0.586075 4 H 0.809162 5 C 0.206215 6 H 0.689632 7 C -0.373301 8 H 0.646449 9 C -0.364436 10 H 0.492352 11 H 0.661190 12 C -2.215279 13 H 0.682930 14 H 0.833020 15 H 0.455663 16 O -0.294932 17 O -0.608985 18 H 0.772130 19 O -0.303443 20 O -0.859184 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.420020 5 C 0.895846 7 C 0.273148 9 C 0.296754 12 C -0.243666 16 O -0.294932 17 O -0.116633 19 O -0.303443 20 O -0.087054 Electronic spatial extent (au): = 1323.5530 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9946 Y= -1.8088 Z= 2.9395 Tot= 3.9863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7653 YY= -50.2823 ZZ= -55.8869 XY= 3.2270 XZ= -3.2335 YZ= 1.1601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7871 YY= 3.6959 ZZ= -1.9087 XY= 3.2270 XZ= -3.2335 YZ= 1.1601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1312 YYY= -34.2488 ZZZ= -4.0459 XYY= 20.9532 XXY= -9.7894 XXZ= 3.5027 XZZ= 1.9210 YZZ= -2.6775 YYZ= -1.9019 XYZ= -2.5722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.3283 YYYY= -590.0908 ZZZZ= -222.5648 XXXY= -21.8684 XXXZ= -6.8178 YYYX= -59.3536 YYYZ= 15.2712 ZZZX= -0.9884 ZZZY= 0.0562 XXYY= -215.0995 XXZZ= -167.3878 YYZZ= -151.0473 XXYZ= 4.6474 YYXZ= -10.1538 ZZXY= -4.8183 N-N= 5.081877992232D+02 E-N=-2.183321054691D+03 KE= 4.946324552944D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.899 -1.602 94.841 4.111 -2.308 84.407 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00048 -0.53902 -0.19234 -0.17980 2 H(1) 0.00005 0.21841 0.07794 0.07285 3 H(1) -0.00017 -0.74568 -0.26608 -0.24873 4 H(1) 0.00029 1.31667 0.46982 0.43920 5 C(13) 0.00369 4.14688 1.47971 1.38325 6 H(1) -0.00013 -0.57037 -0.20352 -0.19025 7 C(13) -0.00206 -2.31283 -0.82528 -0.77148 8 H(1) 0.01377 61.55854 21.96562 20.53372 9 C(13) 0.07336 82.47582 29.42942 27.51097 10 H(1) -0.02379 -106.32473 -37.93931 -35.46611 11 H(1) -0.00344 -15.37796 -5.48724 -5.12954 12 C(13) -0.00981 -11.03048 -3.93595 -3.67937 13 H(1) 0.01789 79.95258 28.52907 26.66931 14 H(1) 0.00251 11.23120 4.00757 3.74633 15 H(1) 0.00386 17.25478 6.15694 5.75558 16 O(17) 0.01692 -10.25513 -3.65929 -3.42074 17 O(17) 0.03211 -19.46526 -6.94569 -6.49291 18 H(1) 0.00005 0.22574 0.08055 0.07530 19 O(17) 0.00130 -0.78596 -0.28045 -0.26217 20 O(17) -0.00042 0.25220 0.08999 0.08413 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000409 0.002155 -0.001745 2 Atom -0.000529 0.002931 -0.002402 3 Atom -0.000430 0.001066 -0.000636 4 Atom 0.000843 0.000245 -0.001088 5 Atom 0.045773 -0.019285 -0.026487 6 Atom -0.000443 -0.004758 0.005201 7 Atom -0.000059 0.008279 -0.008220 8 Atom -0.005946 0.001968 0.003979 9 Atom 0.282467 -0.053935 -0.228532 10 Atom 0.162589 -0.072738 -0.089851 11 Atom 0.000748 -0.034271 0.033523 12 Atom 0.007361 -0.009800 0.002439 13 Atom 0.002596 -0.003254 0.000658 14 Atom 0.000468 0.006015 -0.006482 15 Atom -0.006459 -0.002367 0.008827 16 Atom 0.305196 -0.187040 -0.118156 17 Atom 1.401274 -0.583353 -0.817921 18 Atom -0.001278 0.003311 -0.002033 19 Atom -0.002520 0.019395 -0.016874 20 Atom -0.000329 0.003843 -0.003514 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003448 -0.001613 -0.003276 2 Atom 0.002431 0.000005 -0.000532 3 Atom 0.001721 -0.001050 -0.002301 4 Atom 0.002287 -0.001431 -0.001721 5 Atom -0.010268 0.005331 -0.008562 6 Atom 0.000611 -0.005210 -0.002408 7 Atom -0.009565 0.009083 -0.015053 8 Atom 0.000992 -0.000269 -0.007139 9 Atom -0.464946 0.317124 -0.223633 10 Atom -0.094860 0.072252 -0.031628 11 Atom -0.024003 -0.027159 0.002428 12 Atom 0.002514 0.018766 0.005732 13 Atom 0.000618 0.008167 0.002238 14 Atom 0.008624 0.003247 0.004170 15 Atom -0.000154 0.001612 0.008234 16 Atom -0.103210 -0.093802 0.002532 17 Atom -0.695915 0.129103 -0.031813 18 Atom -0.001566 -0.000135 0.000433 19 Atom 0.013838 -0.001000 0.009501 20 Atom 0.000123 -0.003352 0.000306 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -0.493 -0.176 -0.164 -0.2107 0.5708 0.7936 1 C(13) Bbb -0.0025 -0.339 -0.121 -0.113 0.8410 -0.3081 0.4448 Bcc 0.0062 0.832 0.297 0.277 0.4984 0.7611 -0.4151 Baa -0.0025 -1.344 -0.480 -0.448 -0.2531 0.2052 0.9454 2 H(1) Bbb -0.0017 -0.907 -0.324 -0.302 0.8539 -0.4119 0.3180 Bcc 0.0042 2.251 0.803 0.751 0.4547 0.8878 -0.0709 Baa -0.0023 -1.202 -0.429 -0.401 -0.1204 0.6070 0.7856 3 H(1) Bbb -0.0014 -0.751 -0.268 -0.250 0.8890 -0.2862 0.3574 Bcc 0.0037 1.952 0.697 0.651 0.4418 0.7414 -0.5051 Baa -0.0023 -1.215 -0.434 -0.405 -0.0957 0.6186 0.7798 4 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 0.7378 -0.4818 0.4728 Bcc 0.0038 2.052 0.732 0.684 0.6682 0.6206 -0.4103 Baa -0.0322 -4.321 -1.542 -1.441 0.0175 0.5622 0.8268 5 C(13) Bbb -0.0157 -2.113 -0.754 -0.705 0.1835 0.8111 -0.5554 Bcc 0.0479 6.433 2.296 2.146 0.9829 -0.1615 0.0890 Baa -0.0054 -2.900 -1.035 -0.967 0.2151 0.9245 0.3146 6 H(1) Bbb -0.0033 -1.756 -0.626 -0.586 0.8417 -0.3389 0.4203 Bcc 0.0087 4.656 1.661 1.553 -0.4952 -0.1744 0.8511 Baa -0.0178 -2.389 -0.852 -0.797 -0.2196 0.4260 0.8776 7 C(13) Bbb -0.0063 -0.845 -0.302 -0.282 0.8534 0.5199 -0.0388 Bcc 0.0241 3.234 1.154 1.079 -0.4728 0.7404 -0.4777 Baa -0.0062 -3.287 -1.173 -1.097 0.9573 -0.2477 -0.1490 8 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 0.2842 0.7124 0.6416 Bcc 0.0102 5.457 1.947 1.820 -0.0528 -0.6566 0.7524 Baa -0.3813 -51.172 -18.260 -17.069 0.0965 0.6512 0.7527 9 C(13) Bbb -0.3795 -50.932 -18.174 -16.989 0.6404 0.5382 -0.5478 Bcc 0.7609 102.104 36.433 34.058 0.7619 -0.5350 0.3651 Baa -0.1141 -60.858 -21.715 -20.300 0.0047 0.6146 0.7888 10 H(1) Bbb -0.1022 -54.541 -19.461 -18.193 0.4106 0.7181 -0.5620 Bcc 0.2163 115.398 41.177 38.493 0.9118 -0.3265 0.2489 Baa -0.0479 -25.569 -9.124 -8.529 0.5002 0.8543 0.1413 11 H(1) Bbb -0.0034 -1.795 -0.640 -0.599 0.6860 -0.4905 0.5374 Bcc 0.0513 27.364 9.764 9.128 -0.5284 0.1718 0.8314 Baa -0.0155 -2.076 -0.741 -0.693 -0.5257 -0.4780 0.7037 12 C(13) Bbb -0.0093 -1.246 -0.445 -0.416 -0.4295 0.8632 0.2654 Bcc 0.0248 3.323 1.186 1.108 0.7343 0.1627 0.6591 Baa -0.0070 -3.758 -1.341 -1.254 -0.5968 -0.3335 0.7298 13 H(1) Bbb -0.0031 -1.650 -0.589 -0.550 -0.3277 0.9315 0.1577 Bcc 0.0101 5.408 1.930 1.804 0.7324 0.1450 0.6652 Baa -0.0079 -4.204 -1.500 -1.402 -0.2123 -0.1577 0.9644 14 H(1) Bbb -0.0058 -3.098 -1.105 -1.033 0.7926 -0.6050 0.0756 Bcc 0.0137 7.301 2.605 2.435 0.5715 0.7805 0.2534 Baa -0.0075 -4.018 -1.434 -1.340 0.6702 0.6343 -0.3853 15 H(1) Bbb -0.0057 -3.066 -1.094 -1.023 0.7390 -0.6183 0.2676 Bcc 0.0133 7.085 2.528 2.363 0.0685 0.4641 0.8831 Baa -0.2111 15.278 5.451 5.096 0.2273 0.9523 0.2034 16 O(17) Bbb -0.1333 9.647 3.442 3.218 0.1486 -0.2403 0.9592 Bcc 0.3445 -24.925 -8.894 -8.314 0.9624 -0.1878 -0.1962 Baa -0.8280 59.915 21.379 19.986 -0.1460 -0.2925 0.9451 17 O(17) Bbb -0.8002 57.898 20.660 19.313 0.2681 0.9079 0.3224 Bcc 1.6282 -117.814 -42.039 -39.298 0.9523 -0.3004 0.0542 Baa -0.0021 -1.103 -0.394 -0.368 0.0257 -0.0728 0.9970 18 H(1) Bbb -0.0018 -0.940 -0.335 -0.314 0.9554 0.2953 -0.0030 Bcc 0.0038 2.043 0.729 0.682 -0.2942 0.9526 0.0771 Baa -0.0205 1.486 0.530 0.496 0.2931 -0.3163 0.9022 19 O(17) Bbb -0.0071 0.511 0.182 0.170 0.8658 -0.3125 -0.3908 Bcc 0.0276 -1.997 -0.712 -0.666 0.4055 0.8957 0.1823 Baa -0.0056 0.408 0.146 0.136 0.5338 -0.0342 0.8449 20 O(17) Bbb 0.0018 -0.129 -0.046 -0.043 0.8456 0.0288 -0.5330 Bcc 0.0039 -0.279 -0.100 -0.093 -0.0061 0.9990 0.0442 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.001157678 0.000873875 0.000223178 2 1 0.000224221 0.002686448 0.002529439 3 1 -0.000990121 0.002027784 -0.003254445 4 1 0.004018746 -0.000510760 -0.000719214 5 6 -0.000354394 0.002980858 -0.005898485 6 1 0.000717358 -0.002227553 -0.002084272 7 6 -0.001401292 -0.003985725 -0.002995883 8 1 -0.000961559 0.001457613 -0.003126753 9 6 0.002263518 -0.002926256 0.003271935 10 1 -0.012228330 0.002146584 -0.000826863 11 1 -0.002512664 0.000883888 0.002917232 12 6 -0.000187431 -0.000017280 -0.000023712 13 1 -0.003760611 0.001119707 -0.002400890 14 1 -0.001605799 -0.003692952 0.001457149 15 1 0.001816272 -0.001540180 -0.003188963 16 8 0.008883114 0.009697361 0.006366884 17 8 0.006763781 -0.016855128 0.002940789 18 1 0.000693007 0.011829958 -0.000082008 19 8 0.015001303 0.003098178 0.004702626 20 8 -0.017536796 -0.007046419 0.000192256 ------------------------------------------------------------------- Cartesian Forces: Max 0.017536796 RMS 0.005320239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017483366 RMS 0.004032645 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.20864 0.00023 0.00181 0.00212 0.00232 Eigenvalues --- 0.00954 0.01136 0.02383 0.02984 0.03816 Eigenvalues --- 0.04363 0.04398 0.04531 0.05454 0.05577 Eigenvalues --- 0.05632 0.06281 0.06381 0.07378 0.09700 Eigenvalues --- 0.11074 0.11867 0.12330 0.12962 0.13824 Eigenvalues --- 0.14612 0.14952 0.16093 0.17339 0.18034 Eigenvalues --- 0.18479 0.23004 0.23194 0.24328 0.25213 Eigenvalues --- 0.26615 0.28275 0.29250 0.30398 0.30712 Eigenvalues --- 0.31745 0.32819 0.32917 0.33067 0.33248 Eigenvalues --- 0.33547 0.33627 0.34092 0.34130 0.40256 Eigenvalues --- 0.47957 0.49004 0.62330 1.25595 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93412 -0.15181 -0.12064 -0.09727 -0.09145 D37 D26 A9 D21 A8 1 -0.07385 -0.06640 0.06548 0.06424 0.05860 RFO step: Lambda0=3.819446430D-04 Lambda=-4.43689302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04656505 RMS(Int)= 0.00275345 Iteration 2 RMS(Cart)= 0.00282672 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00001675 RMS(Int)= 0.00002459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06514 -0.00365 0.00000 -0.01029 -0.01029 2.05485 R2 2.07036 -0.00393 0.00000 -0.01156 -0.01156 2.05880 R3 2.06769 -0.00409 0.00000 -0.01166 -0.01166 2.05603 R4 2.87903 -0.00676 0.00000 -0.02012 -0.02012 2.85891 R5 2.07618 -0.00311 0.00000 -0.00790 -0.00790 2.06828 R6 2.95191 -0.00802 0.00000 -0.02512 -0.02512 2.92679 R7 2.69695 -0.01038 0.00000 -0.02847 -0.02847 2.66848 R8 2.08499 -0.00351 0.00000 -0.00870 -0.00870 2.07629 R9 2.86878 -0.00758 0.00000 -0.01947 -0.01947 2.84931 R10 2.69409 -0.00934 0.00000 -0.02494 -0.02494 2.66915 R11 2.06251 -0.00392 0.00000 -0.01086 -0.01086 2.05165 R12 2.85156 -0.00687 0.00000 -0.01493 -0.01493 2.83663 R13 2.20656 -0.01244 0.00000 0.02698 0.02698 2.23354 R14 2.08199 -0.00451 0.00000 -0.01427 -0.01427 2.06773 R15 2.06961 -0.00425 0.00000 -0.01259 -0.01259 2.05702 R16 2.07322 -0.00386 0.00000 -0.01079 -0.01079 2.06243 R17 2.68664 -0.01581 0.00000 -0.06768 -0.06768 2.61896 R18 1.84066 -0.01185 0.00000 -0.02436 -0.02436 1.81630 R19 2.76969 -0.01748 0.00000 -0.07311 -0.07311 2.69658 A1 1.89237 0.00048 0.00000 0.00111 0.00109 1.89346 A2 1.90122 0.00059 0.00000 0.00192 0.00193 1.90315 A3 1.93962 -0.00067 0.00000 -0.00469 -0.00469 1.93493 A4 1.89521 0.00051 0.00000 0.00186 0.00186 1.89707 A5 1.91936 -0.00041 0.00000 -0.00208 -0.00209 1.91727 A6 1.91532 -0.00044 0.00000 0.00204 0.00204 1.91736 A7 1.93307 0.00042 0.00000 0.00089 0.00085 1.93391 A8 2.00111 -0.00140 0.00000 -0.00818 -0.00818 1.99293 A9 1.87270 0.00064 0.00000 0.00772 0.00770 1.88040 A10 1.85857 0.00030 0.00000 -0.00111 -0.00112 1.85745 A11 1.88751 -0.00005 0.00000 0.00515 0.00513 1.89264 A12 1.90837 0.00014 0.00000 -0.00392 -0.00390 1.90447 A13 1.86686 0.00032 0.00000 -0.00223 -0.00234 1.86452 A14 1.95981 -0.00155 0.00000 -0.01382 -0.01386 1.94595 A15 1.85451 0.00090 0.00000 0.00777 0.00779 1.86231 A16 1.92736 0.00017 0.00000 -0.00506 -0.00515 1.92221 A17 1.89581 0.00009 0.00000 0.00738 0.00738 1.90320 A18 1.95541 0.00015 0.00000 0.00658 0.00662 1.96203 A19 1.97371 0.00057 0.00000 0.00267 0.00260 1.97631 A20 2.05703 -0.00163 0.00000 -0.01640 -0.01646 2.04058 A21 2.02103 0.00106 0.00000 0.00148 0.00141 2.02244 A22 1.92802 -0.00092 0.00000 -0.00153 -0.00154 1.92648 A23 1.94416 -0.00024 0.00000 0.00047 0.00047 1.94463 A24 1.95395 -0.00113 0.00000 -0.01013 -0.01015 1.94380 A25 1.87565 0.00080 0.00000 0.00623 0.00622 1.88187 A26 1.87507 0.00091 0.00000 0.00413 0.00411 1.87918 A27 1.88372 0.00073 0.00000 0.00166 0.00164 1.88536 A28 1.88084 -0.00276 0.00000 0.00557 0.00557 1.88641 A29 1.74465 -0.00057 0.00000 0.00878 0.00878 1.75343 A30 1.85197 -0.00239 0.00000 0.01166 0.01166 1.86362 A31 1.72961 -0.00033 0.00000 0.02187 0.02187 1.75148 D1 3.04309 0.00028 0.00000 0.00264 0.00264 3.04573 D2 -1.13652 0.00000 0.00000 -0.00396 -0.00395 -1.14048 D3 0.98654 -0.00027 0.00000 -0.00863 -0.00864 0.97790 D4 -1.14456 0.00017 0.00000 -0.00036 -0.00035 -1.14492 D5 0.95901 -0.00011 0.00000 -0.00696 -0.00695 0.95206 D6 3.08208 -0.00037 0.00000 -0.01163 -0.01164 3.07044 D7 0.93915 0.00028 0.00000 0.00191 0.00191 0.94106 D8 3.04272 -0.00001 0.00000 -0.00469 -0.00468 3.03804 D9 -1.11740 -0.00027 0.00000 -0.00936 -0.00937 -1.12677 D10 -1.21461 -0.00040 0.00000 0.00038 0.00040 -1.21421 D11 2.95160 0.00012 0.00000 0.01650 0.01648 2.96809 D12 0.80811 0.00028 0.00000 0.01153 0.01155 0.81965 D13 0.92964 -0.00055 0.00000 -0.00461 -0.00459 0.92504 D14 -1.18734 -0.00003 0.00000 0.01151 0.01149 -1.17585 D15 2.95235 0.00013 0.00000 0.00654 0.00655 2.95890 D16 2.96510 -0.00038 0.00000 -0.00115 -0.00115 2.96395 D17 0.84813 0.00014 0.00000 0.01497 0.01493 0.86306 D18 -1.29537 0.00030 0.00000 0.01000 0.01000 -1.28538 D19 2.91022 0.00063 0.00000 0.00769 0.00771 2.91794 D20 0.82426 -0.00019 0.00000 -0.00043 -0.00045 0.82381 D21 -1.19278 -0.00060 0.00000 0.00017 0.00016 -1.19262 D22 -2.19075 -0.00026 0.00000 -0.05254 -0.05250 -2.24325 D23 1.65777 -0.00074 0.00000 -0.03767 -0.03764 1.62013 D24 2.01052 0.00025 0.00000 -0.03722 -0.03724 1.97328 D25 -0.42414 -0.00024 0.00000 -0.02234 -0.02238 -0.44652 D26 -0.10523 -0.00008 0.00000 -0.04758 -0.04758 -0.15281 D27 -2.53990 -0.00056 0.00000 -0.03270 -0.03271 -2.57261 D28 -2.99479 -0.00073 0.00000 -0.01054 -0.01054 -3.00533 D29 -0.99171 0.00013 0.00000 -0.00567 -0.00567 -0.99738 D30 1.14213 0.00050 0.00000 -0.00265 -0.00265 1.13948 D31 1.21636 -0.00003 0.00000 -0.01268 -0.01267 1.20370 D32 -2.98360 0.00020 0.00000 -0.00557 -0.00557 -2.98917 D33 -0.87253 0.00018 0.00000 -0.01019 -0.01018 -0.88271 D34 -1.19958 -0.00029 0.00000 0.00239 0.00238 -1.19720 D35 0.88364 -0.00006 0.00000 0.00950 0.00948 0.89312 D36 2.99471 -0.00008 0.00000 0.00489 0.00487 2.99958 D37 0.94655 -0.00051 0.00000 -0.00925 -0.00925 0.93730 D38 2.42973 -0.00062 0.00000 -0.17386 -0.17386 2.25587 Item Value Threshold Converged? Maximum Force 0.017483 0.000450 NO RMS Force 0.004033 0.000300 NO Maximum Displacement 0.162467 0.001800 NO RMS Displacement 0.046539 0.001200 NO Predicted change in Energy=-2.153597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938571 -1.315461 0.791273 2 1 0 -1.907153 -2.005377 -0.048624 3 1 0 -1.529530 -1.818337 1.666911 4 1 0 -2.973988 -1.049615 0.993745 5 6 0 -1.136382 -0.067727 0.493909 6 1 0 -1.247382 0.666597 1.297868 7 6 0 0.384154 -0.314292 0.332885 8 1 0 0.771377 -0.574180 1.327727 9 6 0 1.089388 0.909322 -0.195171 10 1 0 0.032152 1.547659 -0.725814 11 1 0 1.713413 0.704364 -1.059637 12 6 0 1.666040 1.852517 0.820259 13 1 0 2.516800 1.390157 1.329860 14 1 0 2.016096 2.772169 0.354869 15 1 0 0.929036 2.117931 1.580202 16 8 0 -1.642422 0.495171 -0.698189 17 8 0 -1.123717 1.774161 -0.824022 18 1 0 1.857057 -2.712656 -0.337099 19 8 0 0.526257 -1.429115 -0.522687 20 8 0 1.911451 -1.771841 -0.526061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087382 0.000000 3 H 1.089468 1.766535 0.000000 4 H 1.088006 1.771483 1.769335 0.000000 5 C 1.512869 2.154742 2.143626 2.142600 0.000000 6 H 2.159383 3.063949 2.527982 2.453374 1.094487 7 C 2.570509 2.873223 2.775602 3.500652 1.548792 8 H 2.860262 3.334245 2.637640 3.790164 2.142730 9 C 3.884748 4.182846 4.214997 4.664974 2.526561 10 H 3.792461 4.104090 4.415191 4.328925 2.337236 11 H 4.565364 4.633933 4.931000 5.409672 3.336310 12 C 4.798974 5.329729 4.940005 5.475612 3.412831 13 H 5.240303 5.744670 5.175019 6.017825 4.021192 14 H 5.704258 6.195130 5.946903 6.317843 4.245287 15 H 4.542440 5.262956 4.641796 5.060719 3.197356 16 O 2.363174 2.597066 3.310402 2.649919 1.412101 17 O 3.580354 3.936994 4.390384 3.834253 2.264875 18 H 4.199069 3.840930 4.035448 5.279759 4.080062 19 O 2.795494 2.545250 3.028547 3.833446 2.377229 20 O 4.094670 3.855415 4.080642 5.167102 3.637806 6 7 8 9 10 6 H 0.000000 7 C 2.134302 0.000000 8 H 2.369769 1.098724 0.000000 9 C 2.783626 1.507788 2.149681 0.000000 10 H 2.551228 2.170624 3.043959 1.344175 0.000000 11 H 3.784912 2.178004 2.867335 1.085686 1.910294 12 C 3.181595 2.564337 2.635679 1.501081 2.269994 13 H 3.833227 2.906421 2.627761 2.143462 3.228635 14 H 3.996619 3.491412 3.700518 2.152100 2.569696 15 H 2.631136 2.787185 2.708517 2.153694 2.539158 16 O 2.041981 2.413577 3.327803 2.808440 1.978053 17 O 2.396750 2.823782 3.706226 2.457893 1.181939 18 H 4.871346 2.893177 2.919491 3.705156 4.650986 19 O 3.294271 1.412455 2.053054 2.427482 3.024333 20 O 4.387587 2.279226 2.484087 2.823811 3.819784 11 12 13 14 15 11 H 0.000000 12 C 2.203294 0.000000 13 H 2.612554 1.094194 0.000000 14 H 2.523541 1.088525 1.763879 0.000000 15 H 3.095507 1.091391 1.764461 1.763850 0.000000 16 O 3.381721 3.885100 4.713079 4.436035 3.799581 17 O 3.041264 3.239220 4.247356 3.499176 3.179979 18 H 3.495529 4.713467 4.477398 5.530590 5.279379 19 O 2.499878 3.724475 3.916949 4.543184 4.143176 20 O 2.540771 3.874116 3.716063 4.629797 4.531204 16 17 18 19 20 16 O 0.000000 17 O 1.385895 0.000000 18 H 4.760977 5.408664 0.000000 19 O 2.904625 3.615826 1.858212 0.000000 20 O 4.218885 4.677089 0.961144 1.426967 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 6 0 -1.914058 -1.354123 0.793059 2 1 0 -1.854088 -2.053397 -0.037494 3 1 0 -1.503920 -1.835454 1.680217 4 1 0 -2.958466 -1.112339 0.978828 5 6 0 -1.139984 -0.090082 0.490108 6 1 0 -1.280159 0.651101 1.283140 7 6 0 0.388311 -0.299674 0.351754 8 1 0 0.768900 -0.537192 1.354716 9 6 0 1.069114 0.934910 -0.182787 10 1 0 0.003070 1.539365 -0.735047 11 1 0 1.709453 0.735243 -1.036493 12 6 0 1.608224 1.905089 0.827835 13 1 0 2.463683 1.471001 1.354163 14 1 0 1.940893 2.827534 0.355274 15 1 0 0.854790 2.161000 1.574816 16 8 0 -1.644446 0.444833 -0.715468 17 8 0 -1.156788 1.735003 -0.850951 18 1 0 1.930341 -2.667742 -0.268626 19 8 0 0.569920 -1.421050 -0.487629 20 8 0 1.963298 -1.728266 -0.468865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7004835 1.4889851 0.9812074 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2391899307 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2275352972 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.003161 0.002987 -0.011517 Ang= 1.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 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) = -497.817628718 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, 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 6 -0.000072244 -0.000077303 0.000086791 2 1 -0.000002480 0.000001435 -0.000013349 3 1 0.000027388 -0.000018499 -0.000021092 4 1 -0.000022168 0.000000081 0.000032451 5 6 -0.000020593 -0.000105510 0.000565441 6 1 0.000009245 0.000017586 -0.000050404 7 6 -0.000060928 -0.000059584 0.000460224 8 1 0.000066360 -0.000124421 -0.000004360 9 6 0.000307275 -0.000144354 -0.000154012 10 1 0.000037775 0.000214619 -0.000234062 11 1 0.000295814 -0.000113300 0.000243950 12 6 0.000035920 0.000043235 0.000083957 13 1 0.000026017 0.000001090 0.000056634 14 1 -0.000008005 0.000029134 -0.000011667 15 1 -0.000020003 0.000012960 -0.000003136 16 8 -0.000432551 -0.000992862 -0.000231699 17 8 -0.000307703 0.001420048 -0.000298915 18 1 0.000211671 -0.000456141 0.000471535 19 8 -0.001500229 0.000668748 -0.000408420 20 8 0.001429440 -0.000316961 -0.000569865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500229 RMS 0.000413271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444280 RMS 0.000520821 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.20700 -0.00318 0.00161 0.00197 0.00229 Eigenvalues --- 0.00953 0.01133 0.02375 0.02985 0.03814 Eigenvalues --- 0.04361 0.04398 0.04530 0.05453 0.05576 Eigenvalues --- 0.05632 0.06280 0.06382 0.07378 0.09699 Eigenvalues --- 0.11074 0.11867 0.12330 0.12962 0.13824 Eigenvalues --- 0.14612 0.14952 0.16093 0.17457 0.18045 Eigenvalues --- 0.18482 0.23117 0.23198 0.24386 0.25220 Eigenvalues --- 0.26821 0.28277 0.29327 0.30399 0.30747 Eigenvalues --- 0.31750 0.32818 0.32920 0.33067 0.33247 Eigenvalues --- 0.33553 0.33634 0.34099 0.34135 0.40510 Eigenvalues --- 0.47958 0.49058 0.62334 1.26134 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93540 0.14722 0.11984 0.09592 0.09087 D37 A9 D26 D21 A8 1 0.07317 -0.06449 0.06374 -0.06351 -0.05892 RFO step: Lambda0=6.799945087D-06 Lambda=-3.39370494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06346873 RMS(Int)= 0.05316181 Iteration 2 RMS(Cart)= 0.03412392 RMS(Int)= 0.03204718 Iteration 3 RMS(Cart)= 0.03476009 RMS(Int)= 0.01113838 Iteration 4 RMS(Cart)= 0.01797794 RMS(Int)= 0.00092227 Iteration 5 RMS(Cart)= 0.00085234 RMS(Int)= 0.00001506 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001503 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05485 0.00001 0.00000 0.00002 0.00002 2.05488 R2 2.05880 0.00000 0.00000 0.00028 0.00028 2.05908 R3 2.05603 0.00003 0.00000 -0.00013 -0.00013 2.05590 R4 2.85891 0.00013 0.00000 0.00130 0.00130 2.86021 R5 2.06828 -0.00003 0.00000 -0.00024 -0.00024 2.06804 R6 2.92679 0.00082 0.00000 0.00101 0.00101 2.92780 R7 2.66848 0.00115 0.00000 0.00378 0.00378 2.67227 R8 2.07629 0.00005 0.00000 0.00100 0.00100 2.07729 R9 2.84931 0.00008 0.00000 -0.00207 -0.00207 2.84724 R10 2.66915 0.00040 0.00000 0.00963 0.00963 2.67879 R11 2.05165 0.00000 0.00000 -0.00041 -0.00041 2.05124 R12 2.83663 0.00015 0.00000 0.00297 0.00297 2.83960 R13 2.23354 -0.00002 0.00000 0.01454 0.01454 2.24808 R14 2.06773 0.00005 0.00000 0.00007 0.00007 2.06779 R15 2.05702 0.00003 0.00000 -0.00009 -0.00009 2.05692 R16 2.06243 0.00002 0.00000 -0.00011 -0.00011 2.06232 R17 2.61896 0.00146 0.00000 0.01134 0.01134 2.63030 R18 1.81630 0.00053 0.00000 0.00434 0.00434 1.82064 R19 2.69658 0.00178 0.00000 0.00305 0.00305 2.69963 A1 1.89346 0.00000 0.00000 0.00090 0.00090 1.89437 A2 1.90315 0.00000 0.00000 0.00053 0.00053 1.90368 A3 1.93493 -0.00001 0.00000 -0.00211 -0.00211 1.93282 A4 1.89707 0.00000 0.00000 -0.00109 -0.00109 1.89598 A5 1.91727 -0.00001 0.00000 -0.00042 -0.00042 1.91685 A6 1.91736 0.00002 0.00000 0.00219 0.00219 1.91955 A7 1.93391 0.00025 0.00000 0.00122 0.00122 1.93514 A8 1.99293 -0.00091 0.00000 -0.00129 -0.00130 1.99163 A9 1.88040 -0.00063 0.00000 -0.00269 -0.00270 1.87770 A10 1.85745 0.00012 0.00000 0.00175 0.00175 1.85921 A11 1.89264 -0.00015 0.00000 0.00422 0.00422 1.89686 A12 1.90447 0.00138 0.00000 -0.00289 -0.00290 1.90157 A13 1.86452 -0.00035 0.00000 -0.00059 -0.00059 1.86393 A14 1.94595 0.00120 0.00000 -0.00276 -0.00277 1.94318 A15 1.86231 -0.00046 0.00000 -0.00375 -0.00375 1.85856 A16 1.92221 -0.00039 0.00000 -0.00188 -0.00189 1.92031 A17 1.90320 0.00022 0.00000 0.00653 0.00653 1.90973 A18 1.96203 -0.00024 0.00000 0.00248 0.00247 1.96450 A19 1.97631 0.00000 0.00000 0.00177 0.00167 1.97799 A20 2.04058 -0.00005 0.00000 -0.00822 -0.00828 2.03230 A21 2.02244 -0.00003 0.00000 -0.00626 -0.00631 2.01613 A22 1.92648 0.00006 0.00000 0.00204 0.00204 1.92852 A23 1.94463 -0.00001 0.00000 -0.00138 -0.00138 1.94325 A24 1.94380 -0.00003 0.00000 -0.00057 -0.00057 1.94323 A25 1.88187 0.00000 0.00000 0.00053 0.00053 1.88240 A26 1.87918 -0.00002 0.00000 0.00104 0.00104 1.88022 A27 1.88536 -0.00001 0.00000 -0.00162 -0.00162 1.88374 A28 1.88641 0.00244 0.00000 0.00498 0.00498 1.89139 A29 1.75343 0.00054 0.00000 0.00070 0.00070 1.75414 A30 1.86362 0.00055 0.00000 0.02853 0.02853 1.89215 A31 1.75148 0.00041 0.00000 0.02061 0.02061 1.77209 D1 3.04573 -0.00005 0.00000 -0.00847 -0.00847 3.03726 D2 -1.14048 -0.00034 0.00000 -0.00619 -0.00620 -1.14667 D3 0.97790 0.00037 0.00000 -0.01265 -0.01265 0.96526 D4 -1.14492 -0.00007 0.00000 -0.00896 -0.00896 -1.15387 D5 0.95206 -0.00036 0.00000 -0.00668 -0.00668 0.94538 D6 3.07044 0.00035 0.00000 -0.01313 -0.01313 3.05730 D7 0.94106 -0.00006 0.00000 -0.00921 -0.00921 0.93185 D8 3.03804 -0.00035 0.00000 -0.00693 -0.00693 3.03110 D9 -1.12677 0.00036 0.00000 -0.01339 -0.01338 -1.14015 D10 -1.21421 0.00008 0.00000 0.03496 0.03496 -1.17925 D11 2.96809 0.00007 0.00000 0.03924 0.03924 3.00733 D12 0.81965 -0.00006 0.00000 0.04037 0.04037 0.86002 D13 0.92504 -0.00010 0.00000 0.03695 0.03695 0.96199 D14 -1.17585 -0.00010 0.00000 0.04123 0.04123 -1.13462 D15 2.95890 -0.00023 0.00000 0.04235 0.04235 3.00125 D16 2.96395 0.00049 0.00000 0.04137 0.04137 3.00532 D17 0.86306 0.00049 0.00000 0.04565 0.04565 0.90871 D18 -1.28538 0.00036 0.00000 0.04678 0.04678 -1.23860 D19 2.91794 -0.00035 0.00000 0.00754 0.00754 2.92547 D20 0.82381 -0.00021 0.00000 0.00525 0.00525 0.82905 D21 -1.19262 -0.00101 0.00000 0.00243 0.00243 -1.19019 D22 -2.24325 -0.00021 0.00000 -0.10829 -0.10829 -2.35154 D23 1.62013 -0.00010 0.00000 -0.09002 -0.09001 1.53012 D24 1.97328 -0.00029 0.00000 -0.10460 -0.10461 1.86867 D25 -0.44652 -0.00017 0.00000 -0.08633 -0.08633 -0.53285 D26 -0.15281 -0.00013 0.00000 -0.11333 -0.11334 -0.26615 D27 -2.57261 -0.00002 0.00000 -0.09507 -0.09506 -2.66767 D28 -3.00533 0.00051 0.00000 -0.01687 -0.01687 -3.02219 D29 -0.99738 -0.00002 0.00000 -0.01630 -0.01631 -1.01369 D30 1.13948 -0.00052 0.00000 -0.01240 -0.01239 1.12709 D31 1.20370 -0.00007 0.00000 -0.01019 -0.01017 1.19353 D32 -2.98917 -0.00004 0.00000 -0.00907 -0.00904 -2.99821 D33 -0.88271 -0.00007 0.00000 -0.01247 -0.01244 -0.89515 D34 -1.19720 0.00004 0.00000 0.00531 0.00528 -1.19191 D35 0.89312 0.00007 0.00000 0.00643 0.00641 0.89953 D36 2.99958 0.00003 0.00000 0.00303 0.00301 3.00259 D37 0.93730 0.00046 0.00000 -0.00222 -0.00222 0.93508 D38 2.25587 -0.00069 0.00000 -0.69590 -0.69590 1.55997 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.560462 0.001800 NO RMS Displacement 0.106621 0.001200 NO Predicted change in Energy=-1.552742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932384 -1.301104 0.813401 2 1 0 -1.948787 -1.980961 -0.035099 3 1 0 -1.497594 -1.821739 1.666141 4 1 0 -2.953064 -1.018459 1.062260 5 6 0 -1.116727 -0.066440 0.495346 6 1 0 -1.185170 0.665623 1.305918 7 6 0 0.392063 -0.343310 0.277844 8 1 0 0.801380 -0.653656 1.249702 9 6 0 1.109559 0.886400 -0.215250 10 1 0 0.051095 1.530931 -0.773647 11 1 0 1.785641 0.687581 -1.040857 12 6 0 1.630949 1.823940 0.836955 13 1 0 2.453739 1.360259 1.389546 14 1 0 2.003404 2.746703 0.395859 15 1 0 0.853174 2.085485 1.556446 16 8 0 -1.652369 0.508244 -0.680456 17 8 0 -1.110409 1.781223 -0.832694 18 1 0 1.910715 -2.475322 -0.040516 19 8 0 0.475166 -1.424274 -0.635430 20 8 0 1.843695 -1.819677 -0.743265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087395 0.000000 3 H 1.089618 1.767242 0.000000 4 H 1.087936 1.771772 1.768706 0.000000 5 C 1.513555 2.153854 2.144037 2.144729 0.000000 6 H 2.160768 3.063633 2.532655 2.453763 1.094362 7 C 2.570456 2.873919 2.771989 3.501572 1.549327 8 H 2.843064 3.312985 2.612110 3.776779 2.143131 9 C 3.885448 4.196152 4.203676 4.665342 2.523727 10 H 3.804383 4.108329 4.426217 4.346828 2.350690 11 H 4.606174 4.698789 4.940056 5.457929 3.369303 12 C 4.739598 5.296438 4.875070 5.398441 3.352604 13 H 5.162641 5.707504 5.080812 5.915989 3.947568 14 H 5.661228 6.177082 5.894172 6.259961 4.202248 15 H 4.447520 5.188447 4.561200 4.936207 3.104388 16 O 2.362997 2.588531 3.310482 2.657007 1.414102 17 O 3.589709 3.936123 4.401753 3.850253 2.275432 18 H 4.108207 3.891038 3.867353 5.195662 3.905799 19 O 2.812575 2.558485 3.057284 3.847024 2.378338 20 O 4.117146 3.861402 4.119399 5.187558 3.656787 6 7 8 9 10 6 H 0.000000 7 C 2.136012 0.000000 8 H 2.385380 1.099256 0.000000 9 C 2.761969 1.506695 2.147750 0.000000 10 H 2.569378 2.175930 3.070715 1.359255 0.000000 11 H 3.785967 2.178019 2.830962 1.085469 1.947123 12 C 3.080934 2.558206 2.645189 1.502652 2.275046 13 H 3.705559 2.896297 2.608774 2.146330 3.237472 14 H 3.914857 3.486908 3.706258 2.152473 2.580185 15 H 2.496722 2.783252 2.756750 2.154634 2.525905 16 O 2.046638 2.413129 3.331127 2.826246 1.989061 17 O 2.413259 2.829198 3.730945 2.471883 1.189632 18 H 4.611174 2.636879 2.492740 3.460283 4.477246 19 O 3.300487 1.417553 2.062520 2.432739 2.988674 20 O 4.421525 2.308583 2.533366 2.853174 3.800119 11 12 13 14 15 11 H 0.000000 12 C 2.200322 0.000000 13 H 2.608775 1.094230 0.000000 14 H 2.520229 1.088476 1.764211 0.000000 15 H 3.093479 1.091333 1.765110 1.762725 0.000000 16 O 3.461497 3.848867 4.676640 4.419710 3.710684 17 O 3.102658 3.210078 4.221222 3.483867 3.107447 18 H 3.319681 4.396803 4.129363 5.241045 4.946680 19 O 2.518263 3.748952 3.971008 4.560276 4.155192 20 O 2.525524 3.977222 3.877245 4.709026 4.638975 16 17 18 19 20 16 O 0.000000 17 O 1.391896 0.000000 18 H 4.691136 5.279481 0.000000 19 O 2.874554 3.581644 1.876013 0.000000 20 O 4.200669 4.658455 0.963441 1.428581 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 6 0 -1.837799 -1.425816 0.831258 2 1 0 -1.752026 -2.140815 0.016491 3 1 0 -1.400252 -1.866629 1.726526 4 1 0 -2.890561 -1.227165 1.020562 5 6 0 -1.121261 -0.136786 0.490929 6 1 0 -1.294259 0.620722 1.261566 7 6 0 0.415033 -0.283639 0.354373 8 1 0 0.802641 -0.512365 1.357273 9 6 0 1.042887 0.983813 -0.164753 10 1 0 -0.040502 1.503681 -0.800030 11 1 0 1.773433 0.811761 -0.948936 12 6 0 1.426524 2.010309 0.863398 13 1 0 2.259580 1.648532 1.473704 14 1 0 1.736036 2.943091 0.395530 15 1 0 0.594374 2.230809 1.534153 16 8 0 -1.648237 0.334421 -0.733794 17 8 0 -1.215472 1.643775 -0.922690 18 1 0 2.131883 -2.279571 0.206684 19 8 0 0.638805 -1.391401 -0.501341 20 8 0 2.040822 -1.664212 -0.529020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6840820 1.4840200 0.9940392 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0178406928 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0059644243 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999569 0.006314 0.005769 -0.028089 Ang= 3.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.817023920 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, 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 6 0.000114751 0.000138924 -0.000151764 2 1 0.000054909 -0.000090686 0.000085368 3 1 -0.000054533 -0.000053393 0.000000454 4 1 0.000000277 0.000103889 -0.000036698 5 6 -0.000187144 0.000005357 -0.000718024 6 1 -0.000159852 0.000057499 -0.000061728 7 6 0.000089084 0.001470982 -0.003526117 8 1 -0.000041969 -0.000531055 0.000822912 9 6 -0.001268301 0.000726152 0.000299874 10 1 -0.000653452 -0.000352746 0.000868643 11 1 -0.000704901 0.000057734 -0.000464564 12 6 -0.000546671 0.000138969 -0.000433488 13 1 0.000141849 0.000057780 0.000000363 14 1 0.000124504 -0.000043351 0.000031546 15 1 0.000203503 0.000057715 0.000086182 16 8 0.001404407 0.001851435 0.000466383 17 8 0.001953404 -0.003459451 0.000793766 18 1 0.000234168 -0.001570545 -0.000953085 19 8 0.003333971 -0.001422201 0.001221003 20 8 -0.004038002 0.002856991 0.001668974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038002 RMS 0.001214034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007788185 RMS 0.001580704 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20680 0.00158 0.00196 0.00229 0.00486 Eigenvalues --- 0.00954 0.01135 0.02378 0.02985 0.03815 Eigenvalues --- 0.04362 0.04398 0.04531 0.05453 0.05576 Eigenvalues --- 0.05632 0.06280 0.06382 0.07378 0.09695 Eigenvalues --- 0.11074 0.11867 0.12330 0.12963 0.13824 Eigenvalues --- 0.14613 0.14952 0.16093 0.17500 0.18055 Eigenvalues --- 0.18482 0.23132 0.23201 0.24396 0.25220 Eigenvalues --- 0.26842 0.28277 0.29328 0.30399 0.30750 Eigenvalues --- 0.31750 0.32818 0.32920 0.33067 0.33247 Eigenvalues --- 0.33554 0.33634 0.34099 0.34135 0.40536 Eigenvalues --- 0.47958 0.49058 0.62334 1.26753 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93563 -0.14653 -0.11932 -0.09588 -0.09044 D37 D26 A9 D21 A8 1 -0.07311 -0.06672 0.06416 0.06363 0.05867 RFO step: Lambda0=4.533094225D-05 Lambda=-1.58195776D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03581851 RMS(Int)= 0.02584988 Iteration 2 RMS(Cart)= 0.03440522 RMS(Int)= 0.00560626 Iteration 3 RMS(Cart)= 0.00745385 RMS(Int)= 0.00016487 Iteration 4 RMS(Cart)= 0.00019165 RMS(Int)= 0.00000697 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 -0.00001 0.00000 0.00000 0.00000 2.05487 R2 2.05908 0.00000 0.00000 -0.00014 -0.00014 2.05894 R3 2.05590 0.00002 0.00000 0.00016 0.00016 2.05606 R4 2.86021 -0.00017 0.00000 -0.00094 -0.00094 2.85926 R5 2.06804 0.00000 0.00000 0.00012 0.00012 2.06817 R6 2.92780 -0.00255 0.00000 -0.00123 -0.00123 2.92657 R7 2.67227 -0.00359 0.00000 -0.00244 -0.00244 2.66983 R8 2.07729 0.00086 0.00000 0.00084 0.00084 2.07813 R9 2.84724 -0.00001 0.00000 0.00022 0.00022 2.84746 R10 2.67879 -0.00117 0.00000 -0.00663 -0.00663 2.67216 R11 2.05124 -0.00010 0.00000 0.00009 0.00009 2.05133 R12 2.83960 -0.00011 0.00000 -0.00160 -0.00160 2.83800 R13 2.24808 -0.00052 0.00000 -0.01153 -0.01153 2.23655 R14 2.06779 0.00008 0.00000 0.00020 0.00020 2.06800 R15 2.05692 -0.00001 0.00000 0.00014 0.00014 2.05706 R16 2.06232 -0.00007 0.00000 -0.00007 -0.00007 2.06225 R17 2.63030 -0.00316 0.00000 -0.00771 -0.00771 2.62259 R18 1.82064 0.00039 0.00000 -0.00165 -0.00165 1.81899 R19 2.69963 -0.00406 0.00000 -0.00432 -0.00432 2.69531 A1 1.89437 -0.00011 0.00000 -0.00089 -0.00089 1.89347 A2 1.90368 0.00004 0.00000 -0.00007 -0.00007 1.90361 A3 1.93282 0.00011 0.00000 0.00136 0.00136 1.93419 A4 1.89598 0.00002 0.00000 0.00065 0.00065 1.89663 A5 1.91685 0.00011 0.00000 0.00038 0.00038 1.91724 A6 1.91955 -0.00018 0.00000 -0.00144 -0.00144 1.91811 A7 1.93514 -0.00097 0.00000 -0.00039 -0.00039 1.93474 A8 1.99163 0.00295 0.00000 0.00134 0.00134 1.99298 A9 1.87770 0.00244 0.00000 0.00208 0.00208 1.87978 A10 1.85921 -0.00007 0.00000 0.00050 0.00050 1.85971 A11 1.89686 0.00045 0.00000 -0.00264 -0.00264 1.89422 A12 1.90157 -0.00501 0.00000 -0.00117 -0.00117 1.90040 A13 1.86393 0.00089 0.00000 0.00063 0.00063 1.86455 A14 1.94318 -0.00350 0.00000 0.00100 0.00100 1.94418 A15 1.85856 0.00096 0.00000 0.00044 0.00044 1.85900 A16 1.92031 0.00146 0.00000 0.00376 0.00375 1.92406 A17 1.90973 -0.00077 0.00000 -0.00501 -0.00501 1.90472 A18 1.96450 0.00094 0.00000 -0.00096 -0.00096 1.96353 A19 1.97799 -0.00053 0.00000 -0.00141 -0.00145 1.97654 A20 2.03230 0.00101 0.00000 0.00664 0.00661 2.03891 A21 2.01613 -0.00009 0.00000 0.00369 0.00367 2.01980 A22 1.92852 -0.00001 0.00000 -0.00030 -0.00030 1.92822 A23 1.94325 -0.00002 0.00000 0.00008 0.00008 1.94333 A24 1.94323 0.00033 0.00000 0.00148 0.00148 1.94472 A25 1.88240 -0.00014 0.00000 -0.00127 -0.00128 1.88113 A26 1.88022 -0.00012 0.00000 -0.00082 -0.00082 1.87940 A27 1.88374 -0.00007 0.00000 0.00073 0.00073 1.88447 A28 1.89139 -0.00779 0.00000 -0.00323 -0.00323 1.88816 A29 1.75414 -0.00132 0.00000 0.00126 0.00126 1.75540 A30 1.89215 -0.00047 0.00000 -0.01678 -0.01678 1.87537 A31 1.77209 0.00121 0.00000 -0.00853 -0.00853 1.76356 D1 3.03726 0.00010 0.00000 0.00317 0.00317 3.04043 D2 -1.14667 0.00136 0.00000 0.00448 0.00448 -1.14220 D3 0.96526 -0.00137 0.00000 0.00534 0.00534 0.97059 D4 -1.15387 0.00011 0.00000 0.00317 0.00317 -1.15070 D5 0.94538 0.00137 0.00000 0.00448 0.00448 0.94986 D6 3.05730 -0.00137 0.00000 0.00534 0.00534 3.06264 D7 0.93185 0.00010 0.00000 0.00332 0.00332 0.93517 D8 3.03110 0.00136 0.00000 0.00462 0.00462 3.03573 D9 -1.14015 -0.00138 0.00000 0.00548 0.00548 -1.13467 D10 -1.17925 0.00005 0.00000 -0.00724 -0.00724 -1.18648 D11 3.00733 -0.00027 0.00000 -0.01279 -0.01279 2.99454 D12 0.86002 0.00006 0.00000 -0.01249 -0.01249 0.84753 D13 0.96199 0.00065 0.00000 -0.00652 -0.00652 0.95547 D14 -1.13462 0.00033 0.00000 -0.01206 -0.01206 -1.14668 D15 3.00125 0.00067 0.00000 -0.01177 -0.01177 2.98948 D16 3.00532 -0.00141 0.00000 -0.00994 -0.00994 2.99538 D17 0.90871 -0.00173 0.00000 -0.01549 -0.01549 0.89323 D18 -1.23860 -0.00140 0.00000 -0.01519 -0.01519 -1.25379 D19 2.92547 0.00086 0.00000 -0.00314 -0.00314 2.92233 D20 0.82905 0.00036 0.00000 -0.00238 -0.00237 0.82668 D21 -1.19019 0.00292 0.00000 -0.00091 -0.00091 -1.19110 D22 -2.35154 0.00060 0.00000 0.04518 0.04518 -2.30636 D23 1.53012 0.00019 0.00000 0.03302 0.03302 1.56315 D24 1.86867 0.00074 0.00000 0.04138 0.04137 1.91004 D25 -0.53285 0.00033 0.00000 0.02921 0.02921 -0.50364 D26 -0.26615 0.00003 0.00000 0.04578 0.04578 -0.22037 D27 -2.66767 -0.00038 0.00000 0.03362 0.03362 -2.63405 D28 -3.02219 -0.00133 0.00000 0.01483 0.01483 -3.00736 D29 -1.01369 -0.00016 0.00000 0.01333 0.01333 -1.00036 D30 1.12709 0.00180 0.00000 0.01388 0.01388 1.14097 D31 1.19353 0.00022 0.00000 0.00742 0.00744 1.20097 D32 -2.99821 0.00003 0.00000 0.00568 0.00569 -2.99252 D33 -0.89515 0.00016 0.00000 0.00768 0.00770 -0.88746 D34 -1.19191 -0.00002 0.00000 -0.00291 -0.00292 -1.19483 D35 0.89953 -0.00022 0.00000 -0.00465 -0.00466 0.89487 D36 3.00259 -0.00009 0.00000 -0.00265 -0.00266 2.99993 D37 0.93508 -0.00184 0.00000 -0.00157 -0.00157 0.93351 D38 1.55997 0.00300 0.00000 0.43519 0.43519 1.99516 Item Value Threshold Converged? Maximum Force 0.007788 0.000450 NO RMS Force 0.001581 0.000300 NO Maximum Displacement 0.368557 0.001800 NO RMS Displacement 0.067542 0.001200 NO Predicted change in Energy=-9.273766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929611 -1.305882 0.808127 2 1 0 -1.921154 -1.995261 -0.032769 3 1 0 -1.507627 -1.813239 1.675088 4 1 0 -2.958228 -1.030922 1.032022 5 6 0 -1.121503 -0.065634 0.494940 6 1 0 -1.213106 0.672136 1.298106 7 6 0 0.393333 -0.326250 0.305865 8 1 0 0.791445 -0.617453 1.288740 9 6 0 1.103352 0.902347 -0.200990 10 1 0 0.046959 1.535401 -0.751701 11 1 0 1.760743 0.701326 -1.041092 12 6 0 1.638534 1.850761 0.833178 13 1 0 2.474993 1.396363 1.373023 14 1 0 1.997898 2.771882 0.377838 15 1 0 0.874310 2.113514 1.566560 16 8 0 -1.640482 0.496740 -0.692679 17 8 0 -1.109789 1.770999 -0.836396 18 1 0 1.848154 -2.670354 -0.233177 19 8 0 0.505040 -1.420922 -0.582243 20 8 0 1.880813 -1.794106 -0.630236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087392 0.000000 3 H 1.089543 1.766611 0.000000 4 H 1.088019 1.771794 1.769123 0.000000 5 C 1.513056 2.154386 2.143821 2.143314 0.000000 6 H 2.160095 3.063913 2.530997 2.452887 1.094427 7 C 2.570606 2.873521 2.774808 3.500975 1.548676 8 H 2.847643 3.317067 2.620096 3.781125 2.143360 9 C 3.885030 4.191905 4.208479 4.664148 2.524141 10 H 3.796417 4.105594 4.418081 4.335762 2.341523 11 H 4.589902 4.673827 4.937906 5.437570 3.354842 12 C 4.764103 5.311603 4.902249 5.428982 3.377096 13 H 5.198247 5.727606 5.123871 5.960527 3.980358 14 H 5.677906 6.184918 5.915649 6.281118 4.218515 15 H 4.486587 5.220585 4.593996 4.986136 3.143299 16 O 2.363357 2.593130 3.310585 2.654203 1.412813 17 O 3.583818 3.935586 4.394609 3.841675 2.268438 18 H 4.149410 3.834527 3.954414 5.233524 4.016663 19 O 2.806044 2.553077 3.049637 3.840856 2.375452 20 O 4.102021 3.853879 4.098343 5.173187 3.642463 6 7 8 9 10 6 H 0.000000 7 C 2.135875 0.000000 8 H 2.383559 1.099699 0.000000 9 C 2.768802 1.506811 2.150901 0.000000 10 H 2.556306 2.168909 3.058177 1.349077 0.000000 11 H 3.783712 2.177157 2.847251 1.085515 1.927819 12 C 3.120443 2.562803 2.648996 1.501803 2.268128 13 H 3.759281 2.905087 2.626193 2.145453 3.229417 14 H 3.945424 3.489731 3.711180 2.151839 2.571168 15 H 2.550872 2.788036 2.746313 2.154906 2.528451 16 O 2.043682 2.410561 3.328921 2.816896 1.982361 17 O 2.402972 2.821805 3.719623 2.460953 1.183530 18 H 4.784180 2.811031 2.765370 3.649652 4.604514 19 O 3.296760 1.414044 2.056251 2.429179 2.996398 20 O 4.401498 2.289866 2.500741 2.838936 3.803077 11 12 13 14 15 11 H 0.000000 12 C 2.202051 0.000000 13 H 2.611740 1.094338 0.000000 14 H 2.521271 1.088549 1.763538 0.000000 15 H 3.095140 1.091296 1.764638 1.763223 0.000000 16 O 3.425139 3.861807 4.691863 4.422678 3.747306 17 O 3.070188 3.216693 4.227593 3.483367 3.134990 18 H 3.468226 4.649897 4.417125 5.478475 5.203155 19 O 2.508239 3.740606 3.954854 4.553018 4.152825 20 O 2.531877 3.935142 3.813816 4.677410 4.594395 16 17 18 19 20 16 O 0.000000 17 O 1.387813 0.000000 18 H 4.734153 5.370187 0.000000 19 O 2.879737 3.586171 1.867320 0.000000 20 O 4.201356 4.657915 0.962566 1.426296 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 6 0 -1.883564 -1.374668 0.818415 2 1 0 -1.814591 -2.087541 0.000200 3 1 0 -1.463549 -1.833639 1.712863 4 1 0 -2.931101 -1.146102 1.003371 5 6 0 -1.129493 -0.104634 0.490197 6 1 0 -1.282735 0.651164 1.266764 7 6 0 0.401625 -0.292975 0.353804 8 1 0 0.783384 -0.533926 1.356571 9 6 0 1.064331 0.954624 -0.170407 10 1 0 -0.005050 1.516080 -0.771408 11 1 0 1.756561 0.762461 -0.984186 12 6 0 1.519088 1.959656 0.848670 13 1 0 2.360279 1.564970 1.426766 14 1 0 1.845601 2.883925 0.375325 15 1 0 0.720399 2.204788 1.550761 16 8 0 -1.639217 0.394710 -0.729179 17 8 0 -1.169009 1.689575 -0.897270 18 1 0 1.988246 -2.574677 -0.068531 19 8 0 0.595477 -1.406560 -0.495825 20 8 0 1.989079 -1.710166 -0.491797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6886794 1.4908045 0.9898725 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3661071413 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3543607711 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.002024 -0.001942 0.017132 Ang= -1.99 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7584 S= 0.5042 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) = -497.817754390 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000008601 0.000011251 -0.000020353 2 1 -0.000014194 -0.000001708 -0.000017861 3 1 -0.000014100 0.000021115 0.000035990 4 1 -0.000002789 -0.000023657 -0.000013325 5 6 0.000063407 0.000047215 -0.000099546 6 1 -0.000012328 -0.000033588 0.000034157 7 6 -0.000048325 0.000080493 0.000533341 8 1 -0.000057233 0.000178698 -0.000164242 9 6 -0.000000089 -0.000102370 0.000158197 10 1 -0.000127408 0.000055600 -0.000078926 11 1 -0.000097005 0.000107168 -0.000123919 12 6 0.000063585 -0.000058672 -0.000007821 13 1 -0.000013122 -0.000014593 -0.000019275 14 1 -0.000006377 -0.000001418 -0.000009150 15 1 -0.000009422 -0.000017473 -0.000012027 16 8 -0.000094284 0.000049283 0.000001454 17 8 0.000163145 -0.000048073 0.000004945 18 1 -0.000174787 0.000256767 -0.000146511 19 8 0.000417135 -0.000373128 -0.000134916 20 8 -0.000044411 -0.000132909 0.000079788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533341 RMS 0.000129087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336812 RMS 0.000090442 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20652 0.00185 0.00215 0.00232 0.00610 Eigenvalues --- 0.00955 0.01135 0.02377 0.02985 0.03815 Eigenvalues --- 0.04362 0.04399 0.04530 0.05453 0.05576 Eigenvalues --- 0.05632 0.06283 0.06384 0.07379 0.09700 Eigenvalues --- 0.11075 0.11867 0.12330 0.12964 0.13825 Eigenvalues --- 0.14614 0.14952 0.16094 0.17533 0.18061 Eigenvalues --- 0.18485 0.23143 0.23203 0.24405 0.25233 Eigenvalues --- 0.26870 0.28287 0.29389 0.30401 0.30760 Eigenvalues --- 0.31751 0.32819 0.32921 0.33068 0.33247 Eigenvalues --- 0.33554 0.33634 0.34100 0.34135 0.40557 Eigenvalues --- 0.47972 0.49077 0.62347 1.26778 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93578 0.14595 0.11930 0.09582 0.09038 D37 D26 A9 D21 A8 1 0.07292 0.06637 -0.06411 -0.06350 -0.05878 RFO step: Lambda0=1.525571048D-07 Lambda=-1.66139872D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01606809 RMS(Int)= 0.00008197 Iteration 2 RMS(Cart)= 0.00012140 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 0.00001 0.00000 0.00001 0.00001 2.05489 R2 2.05894 0.00001 0.00000 0.00002 0.00002 2.05895 R3 2.05606 -0.00001 0.00000 0.00000 0.00000 2.05606 R4 2.85926 0.00000 0.00000 0.00008 0.00008 2.85934 R5 2.06817 0.00000 0.00000 -0.00003 -0.00003 2.06814 R6 2.92657 0.00003 0.00000 0.00041 0.00041 2.92699 R7 2.66983 0.00010 0.00000 -0.00001 -0.00001 2.66982 R8 2.07813 -0.00021 0.00000 -0.00110 -0.00110 2.07703 R9 2.84746 -0.00010 0.00000 0.00059 0.00059 2.84805 R10 2.67216 0.00034 0.00000 0.00130 0.00130 2.67346 R11 2.05133 0.00002 0.00000 0.00017 0.00017 2.05150 R12 2.83800 -0.00008 0.00000 -0.00037 -0.00037 2.83762 R13 2.23655 -0.00014 0.00000 0.00104 0.00104 2.23759 R14 2.06800 -0.00001 0.00000 -0.00007 -0.00007 2.06793 R15 2.05706 0.00000 0.00000 -0.00001 -0.00001 2.05705 R16 2.06225 -0.00001 0.00000 0.00005 0.00005 2.06230 R17 2.62259 0.00003 0.00000 -0.00027 -0.00027 2.62232 R18 1.81899 -0.00029 0.00000 -0.00074 -0.00074 1.81824 R19 2.69531 -0.00024 0.00000 -0.00046 -0.00046 2.69485 A1 1.89347 0.00002 0.00000 0.00028 0.00028 1.89375 A2 1.90361 -0.00002 0.00000 -0.00022 -0.00022 1.90339 A3 1.93419 0.00000 0.00000 0.00033 0.00033 1.93451 A4 1.89663 -0.00001 0.00000 -0.00013 -0.00013 1.89650 A5 1.91724 -0.00001 0.00000 -0.00004 -0.00004 1.91720 A6 1.91811 0.00002 0.00000 -0.00023 -0.00023 1.91788 A7 1.93474 0.00000 0.00000 -0.00049 -0.00049 1.93425 A8 1.99298 0.00002 0.00000 0.00016 0.00016 1.99314 A9 1.87978 -0.00008 0.00000 0.00007 0.00007 1.87985 A10 1.85971 -0.00003 0.00000 -0.00067 -0.00067 1.85904 A11 1.89422 0.00001 0.00000 -0.00054 -0.00054 1.89368 A12 1.90040 0.00008 0.00000 0.00145 0.00145 1.90185 A13 1.86455 0.00007 0.00000 0.00024 0.00024 1.86480 A14 1.94418 -0.00013 0.00000 0.00060 0.00060 1.94477 A15 1.85900 0.00010 0.00000 0.00101 0.00101 1.86000 A16 1.92406 -0.00001 0.00000 -0.00075 -0.00075 1.92332 A17 1.90472 0.00001 0.00000 0.00014 0.00014 1.90486 A18 1.96353 -0.00003 0.00000 -0.00112 -0.00112 1.96241 A19 1.97654 0.00011 0.00000 -0.00015 -0.00015 1.97639 A20 2.03891 -0.00009 0.00000 0.00038 0.00038 2.03929 A21 2.01980 -0.00001 0.00000 0.00014 0.00014 2.01995 A22 1.92822 -0.00003 0.00000 -0.00069 -0.00069 1.92753 A23 1.94333 0.00000 0.00000 0.00042 0.00042 1.94375 A24 1.94472 -0.00002 0.00000 -0.00039 -0.00039 1.94433 A25 1.88113 0.00002 0.00000 0.00039 0.00039 1.88152 A26 1.87940 0.00002 0.00000 -0.00003 -0.00003 1.87936 A27 1.88447 0.00002 0.00000 0.00034 0.00034 1.88481 A28 1.88816 0.00019 0.00000 -0.00051 -0.00051 1.88765 A29 1.75540 0.00008 0.00000 -0.00104 -0.00104 1.75436 A30 1.87537 0.00016 0.00000 -0.00022 -0.00022 1.87515 A31 1.76356 -0.00033 0.00000 -0.00213 -0.00213 1.76143 D1 3.04043 0.00000 0.00000 0.00251 0.00251 3.04295 D2 -1.14220 -0.00003 0.00000 0.00140 0.00140 -1.14080 D3 0.97059 0.00003 0.00000 0.00340 0.00340 0.97399 D4 -1.15070 0.00001 0.00000 0.00304 0.00304 -1.14766 D5 0.94986 -0.00001 0.00000 0.00192 0.00192 0.95178 D6 3.06264 0.00005 0.00000 0.00393 0.00393 3.06657 D7 0.93517 0.00001 0.00000 0.00272 0.00272 0.93789 D8 3.03573 -0.00002 0.00000 0.00160 0.00160 3.03733 D9 -1.13467 0.00004 0.00000 0.00361 0.00361 -1.13106 D10 -1.18648 -0.00005 0.00000 -0.01194 -0.01194 -1.19842 D11 2.99454 -0.00001 0.00000 -0.01152 -0.01152 2.98302 D12 0.84753 0.00004 0.00000 -0.01117 -0.01117 0.83636 D13 0.95547 -0.00006 0.00000 -0.01293 -0.01293 0.94254 D14 -1.14668 -0.00002 0.00000 -0.01252 -0.01252 -1.15920 D15 2.98948 0.00003 0.00000 -0.01216 -0.01216 2.97732 D16 2.99538 -0.00002 0.00000 -0.01319 -0.01319 2.98220 D17 0.89323 0.00002 0.00000 -0.01277 -0.01277 0.88045 D18 -1.25379 0.00007 0.00000 -0.01242 -0.01242 -1.26621 D19 2.92233 0.00003 0.00000 -0.00222 -0.00222 2.92011 D20 0.82668 0.00007 0.00000 -0.00138 -0.00138 0.82531 D21 -1.19110 0.00005 0.00000 -0.00107 -0.00107 -1.19217 D22 -2.30636 0.00009 0.00000 0.02576 0.02576 -2.28060 D23 1.56315 0.00008 0.00000 0.02524 0.02524 1.58838 D24 1.91004 0.00008 0.00000 0.02557 0.02557 1.93561 D25 -0.50364 0.00008 0.00000 0.02504 0.02504 -0.47860 D26 -0.22037 0.00010 0.00000 0.02670 0.02670 -0.19367 D27 -2.63405 0.00010 0.00000 0.02618 0.02618 -2.60787 D28 -3.00736 -0.00006 0.00000 -0.00198 -0.00198 -3.00934 D29 -1.00036 0.00007 0.00000 -0.00110 -0.00110 -1.00146 D30 1.14097 0.00005 0.00000 -0.00271 -0.00271 1.13825 D31 1.20097 0.00002 0.00000 -0.00075 -0.00075 1.20022 D32 -2.99252 0.00003 0.00000 -0.00044 -0.00044 -2.99296 D33 -0.88746 0.00003 0.00000 0.00001 0.00001 -0.88745 D34 -1.19483 -0.00003 0.00000 -0.00117 -0.00117 -1.19600 D35 0.89487 -0.00002 0.00000 -0.00086 -0.00086 0.89400 D36 2.99993 -0.00002 0.00000 -0.00041 -0.00041 2.99952 D37 0.93351 0.00014 0.00000 0.00235 0.00235 0.93586 D38 1.99516 0.00010 0.00000 0.00919 0.00919 2.00435 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.053034 0.001800 NO RMS Displacement 0.016093 0.001200 NO Predicted change in Energy=-8.277039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933678 -1.311640 0.798305 2 1 0 -1.917769 -1.998456 -0.044587 3 1 0 -1.515630 -1.820056 1.666563 4 1 0 -2.964622 -1.040773 1.016421 5 6 0 -1.127952 -0.067536 0.494208 6 1 0 -1.225428 0.665902 1.300623 7 6 0 0.388906 -0.322343 0.311758 8 1 0 0.785383 -0.603990 1.297423 9 6 0 1.095635 0.905726 -0.201855 10 1 0 0.039171 1.544060 -0.739549 11 1 0 1.737179 0.705625 -1.054452 12 6 0 1.652843 1.847310 0.826619 13 1 0 2.495980 1.386121 1.349989 14 1 0 2.008797 2.768753 0.369270 15 1 0 0.902375 2.110017 1.574127 16 8 0 -1.644338 0.499500 -0.692315 17 8 0 -1.118624 1.776808 -0.825521 18 1 0 1.857474 -2.663595 -0.215324 19 8 0 0.510094 -1.423016 -0.568754 20 8 0 1.888280 -1.786970 -0.610745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087398 0.000000 3 H 1.089552 1.766798 0.000000 4 H 1.088020 1.771664 1.769051 0.000000 5 C 1.513098 2.154660 2.143837 2.143188 0.000000 6 H 2.159771 3.063939 2.529449 2.453223 1.094412 7 C 2.570960 2.873514 2.775950 3.501263 1.548894 8 H 2.853626 3.324538 2.628638 3.785799 2.143312 9 C 3.885071 4.188032 4.211838 4.664627 2.525091 10 H 3.796333 4.106336 4.418603 4.334462 2.341276 11 H 4.580094 4.657309 4.935966 5.426358 3.347402 12 C 4.779424 5.319603 4.918770 5.449590 3.392632 13 H 5.215759 5.734229 5.145173 5.984919 3.997294 14 H 5.690060 6.189949 5.929731 6.298110 4.230760 15 H 4.511411 5.239560 4.615275 5.019181 3.167047 16 O 2.363450 2.595014 3.310772 2.652427 1.412807 17 O 3.583243 3.937144 4.393805 3.839169 2.267901 18 H 4.150670 3.837189 3.953592 5.234822 4.019419 19 O 2.802370 2.549588 3.042671 3.838299 2.377059 20 O 4.101064 3.853734 4.095587 5.172537 3.643491 6 7 8 9 10 6 H 0.000000 7 C 2.135546 0.000000 8 H 2.378234 1.099116 0.000000 9 C 2.775300 1.507123 2.150195 0.000000 10 H 2.555910 2.170489 3.052902 1.346366 0.000000 11 H 3.784838 2.177404 2.855228 1.085606 1.919732 12 C 3.147197 2.563203 2.642540 1.501605 2.269092 13 H 3.790783 2.904571 2.624776 2.144753 3.229091 14 H 3.968578 3.490305 3.705888 2.151956 2.570755 15 H 2.586082 2.788118 2.730584 2.154479 2.533481 16 O 2.043276 2.411985 3.328708 2.813010 1.981802 17 O 2.401251 2.823559 3.714880 2.459814 1.184082 18 H 4.784133 2.813533 2.771237 3.649744 4.613610 19 O 3.296996 1.414733 2.056503 2.429097 3.009066 20 O 4.400577 2.290036 2.501385 2.836563 3.812028 11 12 13 14 15 11 H 0.000000 12 C 2.202041 0.000000 13 H 2.611549 1.094300 0.000000 14 H 2.521360 1.088544 1.763754 0.000000 15 H 3.094938 1.091323 1.764608 1.763458 0.000000 16 O 3.407094 3.872358 4.700994 4.429657 3.770447 17 O 3.058668 3.227315 4.236844 3.491739 3.154961 18 H 3.474227 4.634197 4.388404 5.465807 5.186687 19 O 2.504546 3.734698 3.939107 4.549387 4.150680 20 O 2.536284 3.915282 3.779190 4.661497 4.575170 16 17 18 19 20 16 O 0.000000 17 O 1.387672 0.000000 18 H 4.742930 5.380211 0.000000 19 O 2.890141 3.599656 1.865310 0.000000 20 O 4.208799 4.667773 0.962174 1.426051 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 6 0 -1.898491 -1.363947 0.807459 2 1 0 -1.834150 -2.070822 -0.016327 3 1 0 -1.483661 -1.833230 1.698981 4 1 0 -2.944462 -1.128481 0.992630 5 6 0 -1.134006 -0.097179 0.490717 6 1 0 -1.280689 0.652122 1.274789 7 6 0 0.395805 -0.296535 0.352848 8 1 0 0.777256 -0.537163 1.355170 9 6 0 1.067446 0.944983 -0.175310 10 1 0 0.001299 1.527277 -0.755799 11 1 0 1.738121 0.748709 -1.006100 12 6 0 1.560916 1.933665 0.841455 13 1 0 2.407471 1.519544 1.397641 14 1 0 1.892596 2.856493 0.368905 15 1 0 0.781728 2.185507 1.562862 16 8 0 -1.641102 0.418686 -0.722857 17 8 0 -1.162036 1.711927 -0.876662 18 1 0 1.967197 -2.590709 -0.075475 19 8 0 0.582331 -1.413616 -0.494976 20 8 0 1.974216 -1.723894 -0.493041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6923067 1.4892690 0.9860387 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2087990877 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.1970747605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001998 -0.001711 0.005435 Ang= -0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.817758551 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 -0.000007670 -0.000005082 -0.000003245 2 1 0.000007019 0.000000263 0.000005456 3 1 0.000005444 -0.000002455 -0.000003419 4 1 -0.000000205 0.000003122 0.000005089 5 6 0.000011110 0.000002112 0.000036272 6 1 0.000023549 0.000027942 0.000004649 7 6 0.000002129 -0.000011139 -0.000162956 8 1 -0.000000065 -0.000020751 0.000034127 9 6 0.000110874 0.000016907 -0.000028645 10 1 0.000119628 -0.000051207 0.000004144 11 1 0.000036580 -0.000034831 0.000046436 12 6 0.000003716 0.000003910 0.000016840 13 1 -0.000001034 0.000003011 -0.000002074 14 1 -0.000003486 0.000006278 0.000004303 15 1 -0.000030887 -0.000005107 0.000011224 16 8 0.000031278 0.000032938 -0.000009358 17 8 -0.000272847 0.000034803 -0.000015997 18 1 0.000044710 -0.000080555 -0.000006880 19 8 -0.000088024 0.000046040 0.000038703 20 8 0.000008184 0.000033801 0.000025332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272847 RMS 0.000052870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213848 RMS 0.000061404 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20624 0.00191 0.00229 0.00322 0.00555 Eigenvalues --- 0.00957 0.01137 0.02377 0.02986 0.03815 Eigenvalues --- 0.04365 0.04399 0.04533 0.05453 0.05576 Eigenvalues --- 0.05632 0.06288 0.06386 0.07381 0.09702 Eigenvalues --- 0.11076 0.11867 0.12330 0.12964 0.13825 Eigenvalues --- 0.14615 0.14952 0.16094 0.17563 0.18069 Eigenvalues --- 0.18485 0.23154 0.23206 0.24414 0.25239 Eigenvalues --- 0.26889 0.28292 0.29414 0.30402 0.30768 Eigenvalues --- 0.31751 0.32820 0.32921 0.33069 0.33248 Eigenvalues --- 0.33554 0.33633 0.34100 0.34136 0.40582 Eigenvalues --- 0.47981 0.49077 0.62367 1.26893 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93599 -0.14534 -0.11914 -0.09572 -0.09035 D37 D26 A9 D21 A8 1 -0.07277 -0.06594 0.06392 0.06346 0.05881 RFO step: Lambda0=5.197824809D-10 Lambda=-3.10385581D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00608861 RMS(Int)= 0.00001764 Iteration 2 RMS(Cart)= 0.00001949 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 0.00000 0.00000 0.00000 0.00000 2.05488 R2 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85934 0.00000 0.00000 -0.00002 -0.00002 2.85932 R5 2.06814 0.00002 0.00000 0.00007 0.00007 2.06821 R6 2.92699 0.00009 0.00000 -0.00017 -0.00017 2.92682 R7 2.66982 0.00007 0.00000 0.00001 0.00001 2.66983 R8 2.07703 0.00004 0.00000 0.00013 0.00013 2.07715 R9 2.84805 0.00003 0.00000 -0.00015 -0.00015 2.84790 R10 2.67346 -0.00004 0.00000 -0.00035 -0.00035 2.67310 R11 2.05150 -0.00001 0.00000 -0.00005 -0.00005 2.05145 R12 2.83762 0.00001 0.00000 0.00007 0.00007 2.83769 R13 2.23759 0.00013 0.00000 0.00023 0.00023 2.23782 R14 2.06793 0.00000 0.00000 -0.00002 -0.00002 2.06791 R15 2.05705 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06230 0.00003 0.00000 0.00005 0.00005 2.06235 R17 2.62232 -0.00007 0.00000 0.00000 0.00000 2.62232 R18 1.81824 0.00007 0.00000 0.00006 0.00006 1.81831 R19 2.69485 0.00006 0.00000 0.00037 0.00037 2.69522 A1 1.89375 0.00000 0.00000 -0.00001 -0.00001 1.89374 A2 1.90339 0.00001 0.00000 0.00004 0.00004 1.90344 A3 1.93451 0.00000 0.00000 -0.00007 -0.00007 1.93444 A4 1.89650 0.00000 0.00000 0.00000 0.00000 1.89650 A5 1.91720 0.00000 0.00000 -0.00006 -0.00006 1.91713 A6 1.91788 0.00000 0.00000 0.00010 0.00010 1.91798 A7 1.93425 0.00005 0.00000 0.00014 0.00014 1.93439 A8 1.99314 -0.00013 0.00000 -0.00014 -0.00014 1.99300 A9 1.87985 -0.00010 0.00000 -0.00007 -0.00007 1.87978 A10 1.85904 0.00000 0.00000 -0.00006 -0.00006 1.85898 A11 1.89368 -0.00002 0.00000 0.00021 0.00021 1.89389 A12 1.90185 0.00021 0.00000 -0.00006 -0.00006 1.90179 A13 1.86480 -0.00009 0.00000 -0.00030 -0.00030 1.86450 A14 1.94477 0.00019 0.00000 -0.00029 -0.00029 1.94448 A15 1.86000 -0.00007 0.00000 0.00015 0.00015 1.86015 A16 1.92332 -0.00007 0.00000 -0.00011 -0.00011 1.92321 A17 1.90486 0.00003 0.00000 0.00006 0.00006 1.90492 A18 1.96241 0.00000 0.00000 0.00046 0.00046 1.96287 A19 1.97639 0.00001 0.00000 0.00041 0.00041 1.97680 A20 2.03929 -0.00007 0.00000 -0.00067 -0.00067 2.03862 A21 2.01995 0.00004 0.00000 0.00024 0.00024 2.02019 A22 1.92753 0.00001 0.00000 0.00011 0.00011 1.92764 A23 1.94375 0.00001 0.00000 0.00007 0.00007 1.94382 A24 1.94433 -0.00003 0.00000 -0.00021 -0.00021 1.94412 A25 1.88152 0.00000 0.00000 0.00001 0.00001 1.88152 A26 1.87936 0.00001 0.00000 0.00009 0.00009 1.87945 A27 1.88481 0.00001 0.00000 -0.00006 -0.00006 1.88475 A28 1.88765 0.00019 0.00000 0.00023 0.00023 1.88788 A29 1.75436 -0.00006 0.00000 0.00020 0.00020 1.75457 A30 1.87515 0.00000 0.00000 -0.00033 -0.00033 1.87482 A31 1.76143 0.00009 0.00000 -0.00010 -0.00010 1.76134 D1 3.04295 0.00000 0.00000 0.00056 0.00056 3.04350 D2 -1.14080 -0.00005 0.00000 0.00048 0.00048 -1.14032 D3 0.97399 0.00006 0.00000 0.00026 0.00026 0.97426 D4 -1.14766 0.00000 0.00000 0.00046 0.00046 -1.14720 D5 0.95178 -0.00006 0.00000 0.00038 0.00038 0.95216 D6 3.06657 0.00006 0.00000 0.00016 0.00016 3.06674 D7 0.93789 0.00000 0.00000 0.00048 0.00048 0.93838 D8 3.03733 -0.00006 0.00000 0.00040 0.00040 3.03774 D9 -1.13106 0.00006 0.00000 0.00019 0.00019 -1.13087 D10 -1.19842 0.00001 0.00000 0.00356 0.00356 -1.19486 D11 2.98302 0.00004 0.00000 0.00405 0.00405 2.98707 D12 0.83636 -0.00003 0.00000 0.00355 0.00355 0.83991 D13 0.94254 -0.00001 0.00000 0.00359 0.00360 0.94614 D14 -1.15920 0.00002 0.00000 0.00408 0.00408 -1.15512 D15 2.97732 -0.00005 0.00000 0.00359 0.00359 2.98091 D16 2.98220 0.00007 0.00000 0.00378 0.00378 2.98597 D17 0.88045 0.00009 0.00000 0.00427 0.00427 0.88472 D18 -1.26621 0.00003 0.00000 0.00377 0.00377 -1.26243 D19 2.92011 -0.00004 0.00000 0.00058 0.00058 2.92069 D20 0.82531 -0.00004 0.00000 0.00033 0.00033 0.82564 D21 -1.19217 -0.00014 0.00000 0.00033 0.00033 -1.19184 D22 -2.28060 -0.00007 0.00000 -0.00818 -0.00818 -2.28878 D23 1.58838 -0.00006 0.00000 -0.00827 -0.00827 1.58011 D24 1.93561 -0.00003 0.00000 -0.00755 -0.00755 1.92805 D25 -0.47860 -0.00003 0.00000 -0.00765 -0.00765 -0.48624 D26 -0.19367 -0.00002 0.00000 -0.00788 -0.00788 -0.20155 D27 -2.60787 -0.00001 0.00000 -0.00797 -0.00797 -2.61584 D28 -3.00934 0.00011 0.00000 0.00204 0.00204 -3.00730 D29 -1.00146 -0.00001 0.00000 0.00180 0.00180 -0.99966 D30 1.13825 -0.00008 0.00000 0.00202 0.00202 1.14027 D31 1.20022 -0.00001 0.00000 0.00142 0.00142 1.20164 D32 -2.99296 0.00000 0.00000 0.00155 0.00155 -2.99142 D33 -0.88745 -0.00001 0.00000 0.00137 0.00137 -0.88608 D34 -1.19600 0.00001 0.00000 0.00127 0.00127 -1.19473 D35 0.89400 0.00002 0.00000 0.00140 0.00140 0.89540 D36 2.99952 0.00001 0.00000 0.00122 0.00122 3.00074 D37 0.93586 0.00002 0.00000 -0.00095 -0.00095 0.93491 D38 2.00435 0.00006 0.00000 0.01048 0.01048 2.01482 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.024577 0.001800 NO RMS Displacement 0.006086 0.001200 NO Predicted change in Energy=-1.551667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932000 -1.309344 0.801940 2 1 0 -1.917513 -1.997963 -0.039504 3 1 0 -1.513291 -1.816199 1.670796 4 1 0 -2.962496 -1.037283 1.020680 5 6 0 -1.125632 -0.066554 0.494245 6 1 0 -1.221106 0.668611 1.299376 7 6 0 0.390610 -0.323257 0.310079 8 1 0 0.787268 -0.606972 1.295153 9 6 0 1.098359 0.904933 -0.201605 10 1 0 0.041603 1.541234 -0.744311 11 1 0 1.745227 0.704749 -1.050115 12 6 0 1.647717 1.848696 0.829145 13 1 0 2.489249 1.390141 1.357371 14 1 0 2.003642 2.770798 0.373098 15 1 0 0.892450 2.109932 1.572359 16 8 0 -1.643163 0.498425 -0.692768 17 8 0 -1.116173 1.774780 -0.830010 18 1 0 1.852515 -2.670920 -0.228330 19 8 0 0.509625 -1.422597 -0.572091 20 8 0 1.887184 -1.789766 -0.613304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087398 0.000000 3 H 1.089555 1.766794 0.000000 4 H 1.088020 1.771689 1.769055 0.000000 5 C 1.513087 2.154601 2.143784 2.143250 0.000000 6 H 2.159889 3.064017 2.529349 2.453607 1.094449 7 C 2.570761 2.873026 2.775836 3.501158 1.548807 8 H 2.851491 3.321446 2.626006 3.784341 2.143057 9 C 3.884996 4.189101 4.210838 4.664410 2.524703 10 H 3.796287 4.106191 4.418460 4.334577 2.341248 11 H 4.583522 4.662795 4.937254 5.430058 3.349894 12 C 4.773712 5.316220 4.912413 5.442391 3.387005 13 H 5.209910 5.731498 5.138013 5.977230 3.991781 14 H 5.685133 6.187630 5.923966 6.291531 4.225824 15 H 4.501390 5.231520 4.605625 5.006988 3.157860 16 O 2.363389 2.594990 3.310708 2.652346 1.412813 17 O 3.583386 3.937084 4.393957 3.839487 2.268094 18 H 4.151854 3.834271 3.958014 5.235754 4.021715 19 O 2.803982 2.550626 3.045924 3.839402 2.376971 20 O 4.101206 3.853351 4.096467 5.172575 3.643238 6 7 8 9 10 6 H 0.000000 7 C 2.135448 0.000000 8 H 2.379222 1.099183 0.000000 9 C 2.772852 1.507043 2.150098 0.000000 10 H 2.555888 2.170224 3.054541 1.347643 0.000000 11 H 3.784250 2.177593 2.852820 1.085579 1.922383 12 C 3.137493 2.562641 2.643453 1.501641 2.269339 13 H 3.780305 2.904624 2.624704 2.144857 3.229686 14 H 3.959315 3.489845 3.706626 2.152039 2.570997 15 H 2.572750 2.786683 2.733035 2.154383 2.532651 16 O 2.043462 2.411866 3.328773 2.814682 1.982056 17 O 2.401855 2.823466 3.716471 2.460829 1.184202 18 H 4.788893 2.817547 2.777702 3.654612 4.613879 19 O 3.297115 1.414545 2.056436 2.429252 3.005495 20 O 4.400390 2.289764 2.500205 2.837806 3.810366 11 12 13 14 15 11 H 0.000000 12 C 2.202212 0.000000 13 H 2.611383 1.094291 0.000000 14 H 2.522076 1.088546 1.763752 0.000000 15 H 3.095018 1.091348 1.764677 1.763439 0.000000 16 O 3.413423 3.869023 4.698411 4.427068 3.762591 17 O 3.062846 3.224492 4.234579 3.488950 3.149329 18 H 3.475915 4.646194 4.405916 5.476937 5.198148 19 O 2.506157 3.736318 3.943759 4.550827 4.150179 20 O 2.536446 3.921276 3.789176 4.667471 4.579767 16 17 18 19 20 16 O 0.000000 17 O 1.387673 0.000000 18 H 4.741330 5.379533 0.000000 19 O 2.887800 3.596243 1.865431 0.000000 20 O 4.207789 4.666166 0.962206 1.426248 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 6 0 -1.886671 -1.376297 0.811388 2 1 0 -1.816926 -2.085311 -0.010115 3 1 0 -1.468191 -1.839499 1.704388 4 1 0 -2.934402 -1.148255 0.995895 5 6 0 -1.131812 -0.104825 0.490483 6 1 0 -1.283638 0.645832 1.272329 7 6 0 0.399285 -0.293356 0.352634 8 1 0 0.782070 -0.531753 1.355053 9 6 0 1.061883 0.953452 -0.174257 10 1 0 -0.008639 1.523917 -0.761364 11 1 0 1.740216 0.762249 -0.999961 12 6 0 1.537982 1.949214 0.843935 13 1 0 2.385603 1.545540 1.406125 14 1 0 1.862215 2.875000 0.371997 15 1 0 0.751381 2.193418 1.559941 16 8 0 -1.643096 0.403318 -0.724597 17 8 0 -1.173400 1.699402 -0.883303 18 1 0 1.984387 -2.581636 -0.083014 19 8 0 0.593888 -1.408541 -0.495557 20 8 0 1.987849 -1.710257 -0.491091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6914218 1.4892046 0.9870693 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2327136129 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2209833738 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000624 0.000492 -0.004168 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.817760538 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000001445 0.000001094 0.000003454 2 1 -0.000000080 -0.000000993 -0.000000153 3 1 0.000000584 -0.000001405 -0.000001117 4 1 -0.000000030 0.000000636 0.000000354 5 6 -0.000005228 -0.000003088 -0.000001263 6 1 -0.000002560 0.000001688 -0.000006389 7 6 0.000009835 -0.000001546 -0.000011422 8 1 0.000007028 -0.000014958 0.000003170 9 6 -0.000021210 0.000005890 -0.000023678 10 1 0.000004056 -0.000009213 0.000015772 11 1 0.000004707 -0.000001684 0.000001946 12 6 -0.000012640 0.000009773 -0.000003061 13 1 0.000002001 0.000001427 0.000001971 14 1 -0.000000006 -0.000000141 -0.000000812 15 1 0.000003683 0.000000862 -0.000000501 16 8 0.000012981 -0.000006423 0.000000974 17 8 0.000014050 -0.000005259 0.000004194 18 1 0.000002491 -0.000010919 -0.000002894 19 8 -0.000026866 0.000017310 0.000009483 20 8 0.000005758 0.000016950 0.000009970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026866 RMS 0.000008616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093544 RMS 0.000017957 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20611 0.00194 0.00230 0.00287 0.00508 Eigenvalues --- 0.00956 0.01135 0.02376 0.02984 0.03812 Eigenvalues --- 0.04361 0.04399 0.04532 0.05454 0.05576 Eigenvalues --- 0.05631 0.06290 0.06386 0.07381 0.09703 Eigenvalues --- 0.11073 0.11866 0.12330 0.12963 0.13826 Eigenvalues --- 0.14615 0.14952 0.16095 0.17587 0.18080 Eigenvalues --- 0.18485 0.23165 0.23211 0.24424 0.25243 Eigenvalues --- 0.26907 0.28293 0.29443 0.30403 0.30772 Eigenvalues --- 0.31751 0.32819 0.32917 0.33070 0.33248 Eigenvalues --- 0.33554 0.33632 0.34100 0.34135 0.40611 Eigenvalues --- 0.47989 0.49083 0.62339 1.26886 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93630 -0.14477 -0.11883 -0.09570 -0.09030 D37 D26 A9 D21 A8 1 -0.07302 -0.06796 0.06369 0.06341 0.05876 RFO step: Lambda0=1.071579077D-08 Lambda=-1.13351376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102218 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05488 0.00000 0.00000 0.00001 0.00001 2.05489 R2 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85932 0.00000 0.00000 -0.00001 -0.00001 2.85931 R5 2.06821 0.00000 0.00000 -0.00001 -0.00001 2.06820 R6 2.92682 -0.00003 0.00000 -0.00002 -0.00002 2.92680 R7 2.66983 -0.00004 0.00000 -0.00001 -0.00001 2.66982 R8 2.07715 0.00001 0.00000 0.00001 0.00001 2.07717 R9 2.84790 0.00001 0.00000 -0.00001 -0.00001 2.84789 R10 2.67310 -0.00003 0.00000 -0.00009 -0.00009 2.67302 R11 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R12 2.83769 0.00000 0.00000 0.00001 0.00001 2.83771 R13 2.23782 0.00001 0.00000 -0.00024 -0.00024 2.23758 R14 2.06791 0.00000 0.00000 0.00001 0.00001 2.06792 R15 2.05705 0.00000 0.00000 0.00000 0.00000 2.05706 R16 2.06235 0.00000 0.00000 -0.00002 -0.00002 2.06233 R17 2.62232 -0.00001 0.00000 0.00004 0.00004 2.62236 R18 1.81831 0.00001 0.00000 0.00000 0.00000 1.81831 R19 2.69522 0.00001 0.00000 0.00011 0.00011 2.69533 A1 1.89374 0.00000 0.00000 0.00000 0.00000 1.89374 A2 1.90344 0.00000 0.00000 -0.00002 -0.00002 1.90342 A3 1.93444 0.00000 0.00000 -0.00001 -0.00001 1.93443 A4 1.89650 0.00000 0.00000 0.00001 0.00001 1.89651 A5 1.91713 0.00000 0.00000 0.00002 0.00002 1.91716 A6 1.91798 0.00000 0.00000 -0.00001 -0.00001 1.91798 A7 1.93439 -0.00001 0.00000 0.00001 0.00001 1.93440 A8 1.99300 0.00003 0.00000 0.00004 0.00004 1.99304 A9 1.87978 0.00003 0.00000 0.00000 0.00000 1.87979 A10 1.85898 0.00000 0.00000 0.00009 0.00009 1.85907 A11 1.89389 0.00000 0.00000 -0.00001 -0.00001 1.89388 A12 1.90179 -0.00006 0.00000 -0.00014 -0.00014 1.90166 A13 1.86450 0.00001 0.00000 0.00021 0.00021 1.86471 A14 1.94448 -0.00004 0.00000 -0.00008 -0.00008 1.94440 A15 1.86015 0.00001 0.00000 -0.00013 -0.00013 1.86002 A16 1.92321 0.00002 0.00000 0.00015 0.00015 1.92336 A17 1.90492 -0.00001 0.00000 -0.00005 -0.00005 1.90486 A18 1.96287 0.00000 0.00000 -0.00009 -0.00009 1.96278 A19 1.97680 -0.00001 0.00000 0.00004 0.00004 1.97684 A20 2.03862 0.00001 0.00000 0.00008 0.00008 2.03870 A21 2.02019 0.00000 0.00000 -0.00002 -0.00002 2.02017 A22 1.92764 0.00000 0.00000 0.00004 0.00004 1.92768 A23 1.94382 0.00000 0.00000 -0.00005 -0.00005 1.94378 A24 1.94412 0.00000 0.00000 0.00006 0.00006 1.94418 A25 1.88152 0.00000 0.00000 -0.00004 -0.00004 1.88149 A26 1.87945 0.00000 0.00000 -0.00002 -0.00002 1.87943 A27 1.88475 0.00000 0.00000 0.00000 0.00000 1.88474 A28 1.88788 -0.00009 0.00000 -0.00002 -0.00002 1.88786 A29 1.75457 -0.00002 0.00000 0.00001 0.00001 1.75457 A30 1.87482 -0.00002 0.00000 -0.00018 -0.00018 1.87463 A31 1.76134 0.00001 0.00000 -0.00011 -0.00011 1.76122 D1 3.04350 0.00000 0.00000 -0.00026 -0.00026 3.04324 D2 -1.14032 0.00002 0.00000 -0.00010 -0.00010 -1.14042 D3 0.97426 -0.00002 0.00000 -0.00025 -0.00025 0.97401 D4 -1.14720 0.00000 0.00000 -0.00025 -0.00025 -1.14745 D5 0.95216 0.00002 0.00000 -0.00009 -0.00009 0.95206 D6 3.06674 -0.00002 0.00000 -0.00024 -0.00024 3.06649 D7 0.93838 0.00000 0.00000 -0.00023 -0.00023 0.93815 D8 3.03774 0.00002 0.00000 -0.00007 -0.00007 3.03767 D9 -1.13087 -0.00002 0.00000 -0.00022 -0.00022 -1.13109 D10 -1.19486 0.00000 0.00000 0.00073 0.00073 -1.19413 D11 2.98707 -0.00001 0.00000 0.00046 0.00046 2.98752 D12 0.83991 0.00000 0.00000 0.00071 0.00071 0.84062 D13 0.94614 0.00001 0.00000 0.00084 0.00084 0.94697 D14 -1.15512 0.00000 0.00000 0.00056 0.00056 -1.15455 D15 2.98091 0.00001 0.00000 0.00081 0.00081 2.98173 D16 2.98597 -0.00002 0.00000 0.00080 0.00080 2.98678 D17 0.88472 -0.00003 0.00000 0.00053 0.00053 0.88525 D18 -1.26243 -0.00001 0.00000 0.00078 0.00078 -1.26166 D19 2.92069 0.00000 0.00000 0.00000 0.00000 2.92068 D20 0.82564 0.00000 0.00000 -0.00001 -0.00001 0.82562 D21 -1.19184 0.00003 0.00000 -0.00004 -0.00004 -1.19189 D22 -2.28878 0.00000 0.00000 -0.00090 -0.00090 -2.28968 D23 1.58011 0.00000 0.00000 -0.00102 -0.00102 1.57909 D24 1.92805 0.00000 0.00000 -0.00121 -0.00121 1.92685 D25 -0.48624 -0.00001 0.00000 -0.00133 -0.00133 -0.48757 D26 -0.20155 -0.00001 0.00000 -0.00119 -0.00119 -0.20273 D27 -2.61584 -0.00001 0.00000 -0.00131 -0.00131 -2.61715 D28 -3.00730 -0.00002 0.00000 0.00018 0.00018 -3.00712 D29 -0.99966 0.00000 0.00000 0.00033 0.00033 -0.99934 D30 1.14027 0.00002 0.00000 0.00042 0.00042 1.14069 D31 1.20164 0.00000 0.00000 0.00015 0.00015 1.20179 D32 -2.99142 0.00000 0.00000 0.00011 0.00011 -2.99131 D33 -0.88608 0.00000 0.00000 0.00011 0.00011 -0.88597 D34 -1.19473 0.00000 0.00000 0.00000 0.00000 -1.19472 D35 0.89540 0.00000 0.00000 -0.00004 -0.00004 0.89536 D36 3.00074 0.00000 0.00000 -0.00004 -0.00004 3.00070 D37 0.93491 -0.00003 0.00000 -0.00010 -0.00010 0.93481 D38 2.01482 0.00001 0.00000 0.00306 0.00306 2.01788 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005680 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-5.131778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931853 -1.309065 0.802463 2 1 0 -1.917571 -1.997919 -0.038796 3 1 0 -1.513144 -1.815752 1.671415 4 1 0 -2.962287 -1.036774 1.021217 5 6 0 -1.125326 -0.066496 0.494321 6 1 0 -1.220787 0.669023 1.299123 7 6 0 0.390870 -0.323412 0.310177 8 1 0 0.787610 -0.607603 1.295089 9 6 0 1.098722 0.904784 -0.201342 10 1 0 0.042079 1.540701 -0.744665 11 1 0 1.746274 0.704537 -1.049317 12 6 0 1.647012 1.849131 0.829452 13 1 0 2.488352 1.391115 1.358467 14 1 0 2.002946 2.771161 0.373268 15 1 0 0.891163 2.110428 1.572039 16 8 0 -1.642692 0.498043 -0.692968 17 8 0 -1.115533 1.774300 -0.830670 18 1 0 1.851603 -2.672362 -0.231335 19 8 0 0.509554 -1.422433 -0.572362 20 8 0 1.887084 -1.789962 -0.613370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087401 0.000000 3 H 1.089554 1.766796 0.000000 4 H 1.088021 1.771683 1.769062 0.000000 5 C 1.513081 2.154591 2.143793 2.143242 0.000000 6 H 2.159888 3.064003 2.529462 2.453528 1.094443 7 C 2.570778 2.873091 2.775845 3.501161 1.548795 8 H 2.851352 3.321179 2.625778 3.784300 2.143211 9 C 3.884988 4.189287 4.210745 4.664343 2.524623 10 H 3.796206 4.106131 4.418364 4.334506 2.341155 11 H 4.583918 4.663494 4.937412 5.430454 3.350134 12 C 4.773175 5.316004 4.911909 5.441586 3.386414 13 H 5.209446 5.731497 5.137500 5.976442 3.991247 14 H 5.684637 6.187437 5.923500 6.290768 4.225286 15 H 4.500511 5.230898 4.604938 5.005733 3.157008 16 O 2.363380 2.594865 3.310700 2.652438 1.412808 17 O 3.583384 3.936999 4.393973 3.839548 2.268089 18 H 4.152332 3.833878 3.959263 5.236180 4.022341 19 O 2.804187 2.550845 3.046397 3.839519 2.376807 20 O 4.101235 3.853411 4.096640 5.172579 3.643066 6 7 8 9 10 6 H 0.000000 7 C 2.135504 0.000000 8 H 2.379800 1.099190 0.000000 9 C 2.772562 1.507040 2.150211 0.000000 10 H 2.555724 2.170084 3.054771 1.347622 0.000000 11 H 3.784162 2.177619 2.852540 1.085580 1.922567 12 C 3.136481 2.562710 2.644037 1.501649 2.269093 13 H 3.779240 2.904815 2.625151 2.144900 3.229519 14 H 3.958365 3.489865 3.707135 2.152014 2.570760 15 H 2.571471 2.786784 2.734067 2.154423 2.532321 16 O 2.043444 2.411733 3.328842 2.814690 1.981984 17 O 2.401819 2.823327 3.716755 2.460698 1.184074 18 H 4.790275 2.818607 2.779439 3.655640 4.613869 19 O 3.297078 1.414499 2.056364 2.429138 3.004727 20 O 4.400352 2.289621 2.499806 2.837769 3.809803 11 12 13 14 15 11 H 0.000000 12 C 2.202208 0.000000 13 H 2.611416 1.094298 0.000000 14 H 2.522016 1.088547 1.763736 0.000000 15 H 3.095037 1.091339 1.764664 1.763430 0.000000 16 O 3.413900 3.868507 4.698030 4.426579 3.761710 17 O 3.063028 3.223858 4.234046 3.488282 3.148464 18 H 3.476153 4.648766 4.409622 5.479087 5.200932 19 O 2.506185 3.736579 3.944591 4.550898 4.150324 20 O 2.536218 3.922036 3.790635 4.668053 4.580493 16 17 18 19 20 16 O 0.000000 17 O 1.387692 0.000000 18 H 4.740746 5.379211 0.000000 19 O 2.887028 3.595376 1.865401 0.000000 20 O 4.207210 4.665500 0.962206 1.426306 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 6 0 -1.887167 -1.375296 0.811882 2 1 0 -1.817719 -2.084683 -0.009329 3 1 0 -1.468943 -1.838324 1.705090 4 1 0 -2.934806 -1.146696 0.996234 5 6 0 -1.131722 -0.104310 0.490460 6 1 0 -1.283427 0.646844 1.271843 7 6 0 0.399301 -0.293512 0.352857 8 1 0 0.782000 -0.532356 1.355211 9 6 0 1.062422 0.953047 -0.173955 10 1 0 -0.007714 1.523344 -0.761879 11 1 0 1.741476 0.761520 -0.998992 12 6 0 1.537581 1.949348 0.844160 13 1 0 2.384778 1.546059 1.407281 14 1 0 1.862156 2.874901 0.372000 15 1 0 0.750393 2.193893 1.559389 16 8 0 -1.642513 0.403372 -0.725014 17 8 0 -1.172241 1.699198 -0.884292 18 1 0 1.982779 -2.583730 -0.085369 19 8 0 0.593357 -1.408577 -0.495541 20 8 0 1.987214 -1.711048 -0.490642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912251 1.4894005 0.9872720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2456436123 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2339134017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000094 0.000143 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 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) = -497.817760570 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 6 0.000000464 -0.000001147 -0.000000175 2 1 0.000000818 -0.000000488 0.000000830 3 1 0.000000875 -0.000000097 0.000000158 4 1 0.000000573 -0.000000941 0.000000287 5 6 -0.000000373 -0.000000266 0.000000040 6 1 0.000000369 -0.000001129 0.000001090 7 6 0.000000630 -0.000002147 -0.000007582 8 1 -0.000000921 0.000003323 0.000001688 9 6 0.000004698 -0.000000472 0.000006954 10 1 -0.000003731 0.000003150 -0.000005066 11 1 -0.000001773 0.000000250 -0.000000922 12 6 0.000002714 -0.000001749 0.000000136 13 1 -0.000001100 0.000001105 -0.000000439 14 1 -0.000000846 0.000000544 -0.000000526 15 1 -0.000001208 0.000000742 -0.000000503 16 8 -0.000002087 0.000003829 0.000000192 17 8 -0.000002342 -0.000004149 -0.000000723 18 1 0.000001502 -0.000000300 -0.000000325 19 8 0.000001944 -0.000001526 0.000003724 20 8 -0.000000205 0.000001469 0.000001164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007582 RMS 0.000002215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023725 RMS 0.000004432 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20631 0.00194 0.00229 0.00327 0.00445 Eigenvalues --- 0.00955 0.01133 0.02378 0.02989 0.03810 Eigenvalues --- 0.04362 0.04399 0.04534 0.05454 0.05576 Eigenvalues --- 0.05631 0.06293 0.06386 0.07382 0.09704 Eigenvalues --- 0.11074 0.11866 0.12330 0.12963 0.13827 Eigenvalues --- 0.14615 0.14953 0.16095 0.17605 0.18088 Eigenvalues --- 0.18486 0.23170 0.23215 0.24433 0.25247 Eigenvalues --- 0.26924 0.28294 0.29463 0.30403 0.30775 Eigenvalues --- 0.31751 0.32818 0.32915 0.33070 0.33248 Eigenvalues --- 0.33555 0.33631 0.34101 0.34135 0.40626 Eigenvalues --- 0.47999 0.49084 0.62331 1.26960 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 -0.93636 0.14436 0.11832 0.09549 0.09045 D37 A9 D26 D21 A8 1 0.07273 -0.06362 0.06353 -0.06327 -0.05873 RFO step: Lambda0=9.087792185D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015031 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 R2 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85931 0.00000 0.00000 0.00000 0.00000 2.85931 R5 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R6 2.92680 0.00001 0.00000 0.00001 0.00001 2.92680 R7 2.66982 0.00001 0.00000 0.00000 0.00000 2.66982 R8 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R9 2.84789 0.00000 0.00000 0.00001 0.00001 2.84790 R10 2.67302 0.00000 0.00000 -0.00002 -0.00002 2.67300 R11 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R12 2.83771 0.00000 0.00000 0.00000 0.00000 2.83770 R13 2.23758 0.00000 0.00000 0.00006 0.00006 2.23764 R14 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R15 2.05706 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R17 2.62236 0.00000 0.00000 -0.00002 -0.00002 2.62234 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81830 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 1.89374 0.00000 0.00000 0.00000 0.00000 1.89373 A2 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A3 1.93443 0.00000 0.00000 0.00000 0.00000 1.93443 A4 1.89651 0.00000 0.00000 0.00000 0.00000 1.89652 A5 1.91716 0.00000 0.00000 0.00000 0.00000 1.91715 A6 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A7 1.93440 0.00000 0.00000 0.00000 0.00000 1.93440 A8 1.99304 -0.00001 0.00000 -0.00001 -0.00001 1.99303 A9 1.87979 -0.00001 0.00000 0.00000 0.00000 1.87979 A10 1.85907 0.00000 0.00000 -0.00002 -0.00002 1.85905 A11 1.89388 0.00000 0.00000 0.00000 0.00000 1.89388 A12 1.90166 0.00002 0.00000 0.00003 0.00003 1.90169 A13 1.86471 0.00000 0.00000 -0.00004 -0.00004 1.86466 A14 1.94440 0.00001 0.00000 0.00002 0.00002 1.94442 A15 1.86002 0.00000 0.00000 0.00003 0.00003 1.86005 A16 1.92336 -0.00001 0.00000 -0.00004 -0.00004 1.92333 A17 1.90486 0.00000 0.00000 0.00001 0.00001 1.90487 A18 1.96278 0.00000 0.00000 0.00002 0.00002 1.96281 A19 1.97684 0.00000 0.00000 -0.00001 -0.00001 1.97682 A20 2.03870 0.00000 0.00000 -0.00002 -0.00002 2.03869 A21 2.02017 0.00000 0.00000 0.00000 0.00000 2.02017 A22 1.92768 0.00000 0.00000 -0.00001 -0.00001 1.92767 A23 1.94378 0.00000 0.00000 0.00001 0.00001 1.94378 A24 1.94418 0.00000 0.00000 -0.00001 -0.00001 1.94417 A25 1.88149 0.00000 0.00000 0.00001 0.00001 1.88150 A26 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A27 1.88474 0.00000 0.00000 0.00000 0.00000 1.88475 A28 1.88786 0.00002 0.00000 0.00001 0.00001 1.88787 A29 1.75457 0.00001 0.00000 0.00001 0.00001 1.75458 A30 1.87463 0.00000 0.00000 -0.00002 -0.00002 1.87462 A31 1.76122 0.00000 0.00000 -0.00001 -0.00001 1.76121 D1 3.04324 0.00000 0.00000 -0.00001 -0.00001 3.04323 D2 -1.14042 0.00000 0.00000 -0.00005 -0.00005 -1.14047 D3 0.97401 0.00000 0.00000 -0.00002 -0.00002 0.97399 D4 -1.14745 0.00000 0.00000 -0.00002 -0.00002 -1.14747 D5 0.95206 0.00000 0.00000 -0.00006 -0.00006 0.95201 D6 3.06649 0.00000 0.00000 -0.00002 -0.00002 3.06647 D7 0.93815 0.00000 0.00000 -0.00002 -0.00002 0.93813 D8 3.03767 0.00000 0.00000 -0.00005 -0.00005 3.03762 D9 -1.13109 0.00000 0.00000 -0.00002 -0.00002 -1.13111 D10 -1.19413 0.00000 0.00000 -0.00016 -0.00016 -1.19430 D11 2.98752 0.00000 0.00000 -0.00010 -0.00010 2.98742 D12 0.84062 0.00000 0.00000 -0.00016 -0.00016 0.84046 D13 0.94697 0.00000 0.00000 -0.00019 -0.00019 0.94679 D14 -1.15455 0.00000 0.00000 -0.00013 -0.00013 -1.15468 D15 2.98173 0.00000 0.00000 -0.00019 -0.00019 2.98154 D16 2.98678 0.00000 0.00000 -0.00018 -0.00018 2.98660 D17 0.88525 0.00001 0.00000 -0.00012 -0.00012 0.88513 D18 -1.26166 0.00000 0.00000 -0.00018 -0.00018 -1.26183 D19 2.92068 0.00000 0.00000 0.00002 0.00002 2.92070 D20 0.82562 0.00000 0.00000 0.00002 0.00002 0.82564 D21 -1.19189 -0.00001 0.00000 0.00002 0.00002 -1.19186 D22 -2.28968 0.00000 0.00000 0.00018 0.00018 -2.28949 D23 1.57909 0.00000 0.00000 0.00022 0.00022 1.57932 D24 1.92685 0.00000 0.00000 0.00025 0.00025 1.92709 D25 -0.48757 0.00000 0.00000 0.00029 0.00029 -0.48728 D26 -0.20273 0.00000 0.00000 0.00025 0.00025 -0.20248 D27 -2.61715 0.00000 0.00000 0.00029 0.00029 -2.61686 D28 -3.00712 0.00000 0.00000 -0.00004 -0.00004 -3.00717 D29 -0.99934 0.00000 0.00000 -0.00008 -0.00008 -0.99941 D30 1.14069 -0.00001 0.00000 -0.00010 -0.00010 1.14059 D31 1.20179 0.00000 0.00000 -0.00011 -0.00011 1.20168 D32 -2.99131 0.00000 0.00000 -0.00010 -0.00010 -2.99141 D33 -0.88597 0.00000 0.00000 -0.00010 -0.00010 -0.88607 D34 -1.19472 0.00000 0.00000 -0.00006 -0.00006 -1.19479 D35 0.89536 0.00000 0.00000 -0.00005 -0.00005 0.89531 D36 3.00070 0.00000 0.00000 -0.00005 -0.00005 3.00065 D37 0.93481 0.00001 0.00000 0.00002 0.00002 0.93483 D38 2.01788 0.00000 0.00000 0.00036 0.00036 2.01824 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-2.192753D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5131 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5488 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4128 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.507 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4145 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5016 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1841 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0913 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5032 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0579 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8348 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6622 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8449 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8921 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8332 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1926 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7038 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5169 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.5112 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.9569 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8397 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.4062 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.5711 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2006 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.1407 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.4592 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.2644 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.8092 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.7472 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4479 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.3702 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.3933 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8014 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6836 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9879 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1665 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.5296 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.4085 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.9107 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.365 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.3415 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.8065 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -65.7443 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.5493 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.6972 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.7519 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 174.0455 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8066 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -68.4188 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.1725 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.1639 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.2576 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.1511 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 170.8404 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.1297 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 50.721 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.2875 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.3428 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.3048 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.2901 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.1888 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 90.4754 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 110.4001 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -27.9357 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -11.6157 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -149.9515 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -172.2955 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -57.2579 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 65.3569 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.8576 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.3895 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.7623 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.4527 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 51.3002 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.9274 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.5607 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 115.6162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931853 -1.309065 0.802463 2 1 0 -1.917571 -1.997919 -0.038796 3 1 0 -1.513144 -1.815752 1.671415 4 1 0 -2.962287 -1.036774 1.021217 5 6 0 -1.125326 -0.066496 0.494321 6 1 0 -1.220787 0.669023 1.299123 7 6 0 0.390870 -0.323412 0.310177 8 1 0 0.787610 -0.607603 1.295089 9 6 0 1.098722 0.904784 -0.201342 10 1 0 0.042079 1.540701 -0.744665 11 1 0 1.746274 0.704537 -1.049317 12 6 0 1.647012 1.849131 0.829452 13 1 0 2.488352 1.391115 1.358467 14 1 0 2.002946 2.771161 0.373268 15 1 0 0.891163 2.110428 1.572039 16 8 0 -1.642692 0.498043 -0.692968 17 8 0 -1.115533 1.774300 -0.830670 18 1 0 1.851603 -2.672362 -0.231335 19 8 0 0.509554 -1.422433 -0.572362 20 8 0 1.887084 -1.789962 -0.613370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087401 0.000000 3 H 1.089554 1.766796 0.000000 4 H 1.088021 1.771683 1.769062 0.000000 5 C 1.513081 2.154591 2.143793 2.143242 0.000000 6 H 2.159888 3.064003 2.529462 2.453528 1.094443 7 C 2.570778 2.873091 2.775845 3.501161 1.548795 8 H 2.851352 3.321179 2.625778 3.784300 2.143211 9 C 3.884988 4.189287 4.210745 4.664343 2.524623 10 H 3.796206 4.106131 4.418364 4.334506 2.341155 11 H 4.583918 4.663494 4.937412 5.430454 3.350134 12 C 4.773175 5.316004 4.911909 5.441586 3.386414 13 H 5.209446 5.731497 5.137500 5.976442 3.991247 14 H 5.684637 6.187437 5.923500 6.290768 4.225286 15 H 4.500511 5.230898 4.604938 5.005733 3.157008 16 O 2.363380 2.594865 3.310700 2.652438 1.412808 17 O 3.583384 3.936999 4.393973 3.839548 2.268089 18 H 4.152332 3.833878 3.959263 5.236180 4.022341 19 O 2.804187 2.550845 3.046397 3.839519 2.376807 20 O 4.101235 3.853411 4.096640 5.172579 3.643066 6 7 8 9 10 6 H 0.000000 7 C 2.135504 0.000000 8 H 2.379800 1.099190 0.000000 9 C 2.772562 1.507040 2.150211 0.000000 10 H 2.555724 2.170084 3.054771 1.347622 0.000000 11 H 3.784162 2.177619 2.852540 1.085580 1.922567 12 C 3.136481 2.562710 2.644037 1.501649 2.269093 13 H 3.779240 2.904815 2.625151 2.144900 3.229519 14 H 3.958365 3.489865 3.707135 2.152014 2.570760 15 H 2.571471 2.786784 2.734067 2.154423 2.532321 16 O 2.043444 2.411733 3.328842 2.814690 1.981984 17 O 2.401819 2.823327 3.716755 2.460698 1.184074 18 H 4.790275 2.818607 2.779439 3.655640 4.613869 19 O 3.297078 1.414499 2.056364 2.429138 3.004727 20 O 4.400352 2.289621 2.499806 2.837769 3.809803 11 12 13 14 15 11 H 0.000000 12 C 2.202208 0.000000 13 H 2.611416 1.094298 0.000000 14 H 2.522016 1.088547 1.763736 0.000000 15 H 3.095037 1.091339 1.764664 1.763430 0.000000 16 O 3.413900 3.868507 4.698030 4.426579 3.761710 17 O 3.063028 3.223858 4.234046 3.488282 3.148464 18 H 3.476153 4.648766 4.409622 5.479087 5.200932 19 O 2.506185 3.736579 3.944591 4.550898 4.150324 20 O 2.536218 3.922036 3.790635 4.668053 4.580493 16 17 18 19 20 16 O 0.000000 17 O 1.387692 0.000000 18 H 4.740746 5.379211 0.000000 19 O 2.887028 3.595376 1.865401 0.000000 20 O 4.207210 4.665500 0.962206 1.426306 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 6 0 -1.887167 -1.375296 0.811882 2 1 0 -1.817719 -2.084683 -0.009329 3 1 0 -1.468943 -1.838324 1.705090 4 1 0 -2.934806 -1.146696 0.996234 5 6 0 -1.131722 -0.104310 0.490460 6 1 0 -1.283427 0.646844 1.271843 7 6 0 0.399301 -0.293512 0.352857 8 1 0 0.782000 -0.532356 1.355211 9 6 0 1.062422 0.953047 -0.173955 10 1 0 -0.007714 1.523344 -0.761879 11 1 0 1.741476 0.761520 -0.998992 12 6 0 1.537581 1.949348 0.844160 13 1 0 2.384778 1.546059 1.407281 14 1 0 1.862156 2.874901 0.372000 15 1 0 0.750393 2.193893 1.559389 16 8 0 -1.642513 0.403372 -0.725014 17 8 0 -1.172241 1.699198 -0.884292 18 1 0 1.982779 -2.583730 -0.085369 19 8 0 0.593357 -1.408577 -0.495541 20 8 0 1.987214 -1.711048 -0.490642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912251 1.4894005 0.9872720 ********************************************************************** 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 -- -19.32439 -19.32197 -19.32055 -19.30656 -10.35935 Alpha occ. eigenvalues -- -10.35875 -10.31199 -10.29281 -10.28834 -1.25328 Alpha occ. eigenvalues -- -1.24558 -1.03880 -0.99366 -0.90953 -0.85258 Alpha occ. eigenvalues -- -0.79529 -0.72223 -0.70093 -0.65504 -0.60518 Alpha occ. eigenvalues -- -0.59581 -0.58388 -0.56188 -0.54918 -0.52740 Alpha occ. eigenvalues -- -0.51359 -0.49590 -0.49063 -0.48475 -0.46728 Alpha occ. eigenvalues -- -0.45214 -0.44366 -0.42060 -0.40581 -0.36959 Alpha occ. eigenvalues -- -0.34891 -0.30199 Alpha virt. eigenvalues -- 0.02390 0.03366 0.03456 0.04288 0.05288 Alpha virt. eigenvalues -- 0.05457 0.05503 0.06336 0.06766 0.07860 Alpha virt. eigenvalues -- 0.08164 0.09370 0.09980 0.10723 0.11130 Alpha virt. eigenvalues -- 0.11482 0.11850 0.12410 0.12597 0.13152 Alpha virt. eigenvalues -- 0.13424 0.14113 0.14451 0.14756 0.15217 Alpha virt. eigenvalues -- 0.15402 0.15665 0.16265 0.16937 0.17578 Alpha virt. eigenvalues -- 0.18069 0.18996 0.19870 0.20113 0.20506 Alpha virt. eigenvalues -- 0.21026 0.22191 0.22285 0.23419 0.23493 Alpha virt. eigenvalues -- 0.24045 0.24318 0.24777 0.25100 0.25659 Alpha virt. eigenvalues -- 0.26259 0.26703 0.27002 0.27516 0.28060 Alpha virt. eigenvalues -- 0.28278 0.28837 0.29766 0.30032 0.30311 Alpha virt. eigenvalues -- 0.31350 0.31651 0.31952 0.32181 0.33234 Alpha virt. eigenvalues -- 0.34270 0.35065 0.35827 0.35922 0.36119 Alpha virt. eigenvalues -- 0.36606 0.37097 0.37528 0.37667 0.38181 Alpha virt. eigenvalues -- 0.38980 0.39353 0.39515 0.39938 0.40402 Alpha virt. eigenvalues -- 0.40619 0.41198 0.41662 0.41997 0.42872 Alpha virt. eigenvalues -- 0.43009 0.43722 0.43977 0.44771 0.45086 Alpha virt. eigenvalues -- 0.45193 0.45564 0.45996 0.47092 0.47486 Alpha virt. eigenvalues -- 0.48256 0.48793 0.49268 0.49438 0.50295 Alpha virt. eigenvalues -- 0.50609 0.50881 0.52276 0.52402 0.53244 Alpha virt. eigenvalues -- 0.53811 0.54796 0.54879 0.55652 0.56099 Alpha virt. eigenvalues -- 0.56732 0.56810 0.57672 0.58310 0.58508 Alpha virt. eigenvalues -- 0.59324 0.60136 0.60579 0.61126 0.61525 Alpha virt. eigenvalues -- 0.62361 0.62825 0.63363 0.63857 0.64417 Alpha virt. eigenvalues -- 0.64648 0.66443 0.67464 0.68232 0.69366 Alpha virt. eigenvalues -- 0.69537 0.70434 0.72146 0.72752 0.73218 Alpha virt. eigenvalues -- 0.73576 0.74581 0.75690 0.75981 0.77119 Alpha virt. eigenvalues -- 0.77352 0.78581 0.79291 0.79724 0.80543 Alpha virt. eigenvalues -- 0.80738 0.81160 0.82055 0.82379 0.83546 Alpha virt. eigenvalues -- 0.84401 0.84616 0.85334 0.85872 0.86267 Alpha virt. eigenvalues -- 0.86847 0.88223 0.88297 0.89464 0.90101 Alpha virt. eigenvalues -- 0.90413 0.91383 0.91492 0.91813 0.92298 Alpha virt. eigenvalues -- 0.93340 0.94048 0.94444 0.95015 0.95802 Alpha virt. eigenvalues -- 0.96478 0.96757 0.97684 0.99071 0.99153 Alpha virt. eigenvalues -- 0.99942 1.00724 1.01460 1.01507 1.01968 Alpha virt. eigenvalues -- 1.02805 1.03039 1.03664 1.04114 1.04798 Alpha virt. eigenvalues -- 1.05852 1.07058 1.07252 1.07809 1.08345 Alpha virt. eigenvalues -- 1.09310 1.09848 1.10693 1.11366 1.12646 Alpha virt. eigenvalues -- 1.13506 1.13703 1.13964 1.14675 1.15410 Alpha virt. eigenvalues -- 1.16304 1.16983 1.17214 1.17799 1.18927 Alpha virt. eigenvalues -- 1.19817 1.20549 1.20863 1.21861 1.22408 Alpha virt. eigenvalues -- 1.23453 1.24151 1.25039 1.26056 1.26465 Alpha virt. eigenvalues -- 1.27541 1.28490 1.29337 1.29485 1.31142 Alpha virt. eigenvalues -- 1.31223 1.32446 1.33967 1.34772 1.35018 Alpha virt. eigenvalues -- 1.35598 1.37253 1.37437 1.38913 1.39402 Alpha virt. eigenvalues -- 1.40491 1.40644 1.41549 1.42591 1.42688 Alpha virt. eigenvalues -- 1.43696 1.44566 1.45418 1.46247 1.46825 Alpha virt. eigenvalues -- 1.47766 1.48586 1.49939 1.51174 1.51302 Alpha virt. eigenvalues -- 1.51957 1.52671 1.53601 1.54111 1.54511 Alpha virt. eigenvalues -- 1.55026 1.55327 1.56158 1.57075 1.57821 Alpha virt. eigenvalues -- 1.58915 1.59604 1.60032 1.60808 1.61313 Alpha virt. eigenvalues -- 1.61865 1.63036 1.63218 1.64208 1.64776 Alpha virt. eigenvalues -- 1.65051 1.66174 1.66845 1.68568 1.69368 Alpha virt. eigenvalues -- 1.69541 1.70770 1.70924 1.72079 1.73525 Alpha virt. eigenvalues -- 1.73843 1.74391 1.74879 1.75725 1.76216 Alpha virt. eigenvalues -- 1.77168 1.77826 1.79025 1.79670 1.81163 Alpha virt. eigenvalues -- 1.81691 1.83311 1.84053 1.84675 1.85155 Alpha virt. eigenvalues -- 1.86100 1.87301 1.88060 1.88713 1.91166 Alpha virt. eigenvalues -- 1.91277 1.92421 1.92698 1.95789 1.96271 Alpha virt. eigenvalues -- 1.97234 1.97375 1.98340 1.99443 2.00498 Alpha virt. eigenvalues -- 2.02404 2.02814 2.04356 2.06371 2.07624 Alpha virt. eigenvalues -- 2.08982 2.09675 2.10562 2.11680 2.11968 Alpha virt. eigenvalues -- 2.12643 2.12862 2.13950 2.15148 2.15811 Alpha virt. eigenvalues -- 2.16225 2.18045 2.18537 2.19753 2.22335 Alpha virt. eigenvalues -- 2.22830 2.24901 2.25573 2.27484 2.28078 Alpha virt. eigenvalues -- 2.29763 2.30298 2.31691 2.33242 2.34181 Alpha virt. eigenvalues -- 2.34904 2.36353 2.37244 2.39337 2.40277 Alpha virt. eigenvalues -- 2.41425 2.42265 2.43928 2.44723 2.45416 Alpha virt. eigenvalues -- 2.46949 2.48296 2.50936 2.52317 2.54147 Alpha virt. eigenvalues -- 2.54654 2.57210 2.58151 2.59970 2.61959 Alpha virt. eigenvalues -- 2.63177 2.63870 2.66139 2.67421 2.69564 Alpha virt. eigenvalues -- 2.70747 2.71517 2.72705 2.76053 2.77191 Alpha virt. eigenvalues -- 2.79070 2.80845 2.81824 2.83851 2.85596 Alpha virt. eigenvalues -- 2.87611 2.88616 2.90055 2.91568 2.93328 Alpha virt. eigenvalues -- 2.94199 2.98316 2.99647 3.00882 3.02468 Alpha virt. eigenvalues -- 3.03584 3.06446 3.07780 3.13330 3.14404 Alpha virt. eigenvalues -- 3.15411 3.16746 3.18510 3.20455 3.21529 Alpha virt. eigenvalues -- 3.23541 3.24488 3.27331 3.28077 3.30116 Alpha virt. eigenvalues -- 3.31291 3.33048 3.35252 3.36484 3.37571 Alpha virt. eigenvalues -- 3.39259 3.40779 3.41000 3.41794 3.43137 Alpha virt. eigenvalues -- 3.44438 3.46340 3.47799 3.48229 3.49044 Alpha virt. eigenvalues -- 3.50704 3.51386 3.51772 3.53789 3.54346 Alpha virt. eigenvalues -- 3.56153 3.57924 3.58274 3.59313 3.62496 Alpha virt. eigenvalues -- 3.62889 3.65140 3.65501 3.66630 3.67435 Alpha virt. eigenvalues -- 3.68697 3.70630 3.72057 3.73920 3.74991 Alpha virt. eigenvalues -- 3.76164 3.77355 3.77605 3.79356 3.80196 Alpha virt. eigenvalues -- 3.82531 3.83153 3.84279 3.86493 3.87916 Alpha virt. eigenvalues -- 3.91616 3.91778 3.93097 3.94461 3.95245 Alpha virt. eigenvalues -- 3.96093 3.97464 3.98581 3.99397 4.01903 Alpha virt. eigenvalues -- 4.02328 4.04843 4.05656 4.06590 4.07708 Alpha virt. eigenvalues -- 4.08248 4.09876 4.10668 4.11415 4.12448 Alpha virt. eigenvalues -- 4.14000 4.14975 4.18111 4.19302 4.19580 Alpha virt. eigenvalues -- 4.22740 4.24146 4.24522 4.25426 4.26152 Alpha virt. eigenvalues -- 4.26755 4.29463 4.30700 4.32815 4.33859 Alpha virt. eigenvalues -- 4.35996 4.37632 4.39089 4.40643 4.41959 Alpha virt. eigenvalues -- 4.43379 4.44833 4.46084 4.48634 4.50149 Alpha virt. eigenvalues -- 4.51113 4.51906 4.54279 4.55523 4.58120 Alpha virt. eigenvalues -- 4.59389 4.60279 4.62624 4.62994 4.64735 Alpha virt. eigenvalues -- 4.66278 4.66811 4.68437 4.68642 4.69829 Alpha virt. eigenvalues -- 4.73428 4.75782 4.76001 4.76887 4.80479 Alpha virt. eigenvalues -- 4.83060 4.84092 4.86279 4.87529 4.88251 Alpha virt. eigenvalues -- 4.91874 4.93338 4.94747 4.97166 4.97377 Alpha virt. eigenvalues -- 4.98877 4.99934 5.00198 5.01910 5.04347 Alpha virt. eigenvalues -- 5.06292 5.07631 5.10285 5.10759 5.12909 Alpha virt. eigenvalues -- 5.13666 5.14385 5.16056 5.17177 5.18017 Alpha virt. eigenvalues -- 5.19086 5.22018 5.23975 5.25563 5.26825 Alpha virt. eigenvalues -- 5.27618 5.30160 5.30971 5.33273 5.35335 Alpha virt. eigenvalues -- 5.37507 5.38984 5.39609 5.45008 5.48194 Alpha virt. eigenvalues -- 5.49265 5.52667 5.53978 5.56116 5.57547 Alpha virt. eigenvalues -- 5.60624 5.62304 5.66030 5.66928 5.68903 Alpha virt. eigenvalues -- 5.75420 5.77011 5.80750 5.83428 5.87170 Alpha virt. eigenvalues -- 5.90623 5.92250 5.95234 5.96099 5.97685 Alpha virt. eigenvalues -- 6.00410 6.02720 6.08796 6.13740 6.18409 Alpha virt. eigenvalues -- 6.22533 6.27865 6.30176 6.31711 6.35402 Alpha virt. eigenvalues -- 6.39276 6.42310 6.44991 6.45959 6.49553 Alpha virt. eigenvalues -- 6.51002 6.53544 6.56164 6.56946 6.59057 Alpha virt. eigenvalues -- 6.61956 6.65761 6.66566 6.69014 6.71954 Alpha virt. eigenvalues -- 6.74592 6.78951 6.81493 6.83155 6.88118 Alpha virt. eigenvalues -- 6.91113 6.93102 6.95647 6.97423 7.02607 Alpha virt. eigenvalues -- 7.04358 7.05714 7.06511 7.09627 7.10390 Alpha virt. eigenvalues -- 7.13727 7.14921 7.19139 7.23320 7.25123 Alpha virt. eigenvalues -- 7.27180 7.34348 7.36721 7.41808 7.49081 Alpha virt. eigenvalues -- 7.55535 7.60632 7.62046 7.73518 7.82551 Alpha virt. eigenvalues -- 7.86641 7.98469 8.05842 8.23223 8.36888 Alpha virt. eigenvalues -- 8.46471 14.42101 15.08387 15.26088 15.62401 Alpha virt. eigenvalues -- 17.29294 17.71767 18.25706 18.57828 19.08529 Beta occ. eigenvalues -- -19.32439 -19.32195 -19.31854 -19.29585 -10.35949 Beta occ. eigenvalues -- -10.35835 -10.30458 -10.29305 -10.28835 -1.25081 Beta occ. eigenvalues -- -1.23507 -1.03706 -0.97672 -0.89822 -0.84673 Beta occ. eigenvalues -- -0.79344 -0.71236 -0.69131 -0.64970 -0.59987 Beta occ. eigenvalues -- -0.58598 -0.57922 -0.55885 -0.53580 -0.51901 Beta occ. eigenvalues -- -0.50439 -0.49210 -0.48526 -0.48033 -0.45895 Beta occ. eigenvalues -- -0.44876 -0.43081 -0.40430 -0.39847 -0.36601 Beta occ. eigenvalues -- -0.33294 Beta virt. eigenvalues -- -0.04082 0.02521 0.03469 0.03521 0.04417 Beta virt. eigenvalues -- 0.05363 0.05533 0.05633 0.06411 0.06912 Beta virt. eigenvalues -- 0.07930 0.08330 0.09425 0.10018 0.10799 Beta virt. eigenvalues -- 0.11214 0.11594 0.11951 0.12487 0.12801 Beta virt. eigenvalues -- 0.13247 0.13512 0.14344 0.14569 0.14879 Beta virt. eigenvalues -- 0.15309 0.15445 0.15895 0.16337 0.17039 Beta virt. eigenvalues -- 0.17704 0.18216 0.19071 0.19977 0.20331 Beta virt. eigenvalues -- 0.20635 0.21130 0.22417 0.22434 0.23543 Beta virt. eigenvalues -- 0.23739 0.24210 0.24429 0.24893 0.25232 Beta virt. eigenvalues -- 0.25807 0.26416 0.26885 0.27111 0.27675 Beta virt. eigenvalues -- 0.28229 0.28389 0.29268 0.29900 0.30203 Beta virt. eigenvalues -- 0.30482 0.31393 0.31754 0.32114 0.32297 Beta virt. eigenvalues -- 0.33319 0.34436 0.35137 0.35929 0.36022 Beta virt. eigenvalues -- 0.36208 0.36715 0.37183 0.37599 0.37936 Beta virt. eigenvalues -- 0.38327 0.39093 0.39506 0.39640 0.40010 Beta virt. eigenvalues -- 0.40764 0.40849 0.41358 0.41966 0.42274 Beta virt. eigenvalues -- 0.42990 0.43145 0.43819 0.44029 0.44952 Beta virt. eigenvalues -- 0.45213 0.45373 0.45852 0.46133 0.47181 Beta virt. eigenvalues -- 0.47558 0.48439 0.48865 0.49334 0.49589 Beta virt. eigenvalues -- 0.50469 0.50649 0.50978 0.52405 0.52608 Beta virt. eigenvalues -- 0.53310 0.53977 0.54869 0.55176 0.55806 Beta virt. eigenvalues -- 0.56213 0.56807 0.57035 0.57775 0.58536 Beta virt. eigenvalues -- 0.58621 0.59427 0.60275 0.60620 0.61197 Beta virt. eigenvalues -- 0.61655 0.62498 0.62905 0.63437 0.64062 Beta virt. eigenvalues -- 0.64533 0.64756 0.66521 0.67668 0.68239 Beta virt. eigenvalues -- 0.69500 0.69618 0.70626 0.72242 0.72806 Beta virt. eigenvalues -- 0.73315 0.73685 0.74643 0.75803 0.76138 Beta virt. eigenvalues -- 0.77229 0.77399 0.78645 0.79355 0.79812 Beta virt. eigenvalues -- 0.80683 0.80801 0.81313 0.82236 0.82454 Beta virt. eigenvalues -- 0.83616 0.84449 0.84716 0.85410 0.85946 Beta virt. eigenvalues -- 0.86320 0.86895 0.88301 0.88407 0.89520 Beta virt. eigenvalues -- 0.90146 0.90559 0.91476 0.91594 0.91898 Beta virt. eigenvalues -- 0.92388 0.93400 0.94127 0.94526 0.95167 Beta virt. eigenvalues -- 0.95900 0.96552 0.96997 0.97819 0.99114 Beta virt. eigenvalues -- 0.99227 1.00098 1.00855 1.01569 1.01632 Beta virt. eigenvalues -- 1.02022 1.02859 1.03116 1.03742 1.04186 Beta virt. eigenvalues -- 1.04942 1.05908 1.07160 1.07331 1.07915 Beta virt. eigenvalues -- 1.08409 1.09403 1.09997 1.10831 1.11481 Beta virt. eigenvalues -- 1.12726 1.13643 1.13742 1.14020 1.14792 Beta virt. eigenvalues -- 1.15626 1.16431 1.17070 1.17280 1.17825 Beta virt. eigenvalues -- 1.18960 1.19879 1.20578 1.20993 1.21913 Beta virt. eigenvalues -- 1.22485 1.23473 1.24247 1.25111 1.26122 Beta virt. eigenvalues -- 1.26496 1.27619 1.28527 1.29413 1.29535 Beta virt. eigenvalues -- 1.31204 1.31270 1.32490 1.34113 1.34855 Beta virt. eigenvalues -- 1.35098 1.35656 1.37371 1.37527 1.39002 Beta virt. eigenvalues -- 1.39524 1.40614 1.40733 1.41622 1.42658 Beta virt. eigenvalues -- 1.42879 1.43807 1.44691 1.45514 1.46405 Beta virt. eigenvalues -- 1.46952 1.47820 1.48700 1.49975 1.51228 Beta virt. eigenvalues -- 1.51429 1.52056 1.52905 1.53706 1.54180 Beta virt. eigenvalues -- 1.54593 1.55109 1.55461 1.56260 1.57185 Beta virt. eigenvalues -- 1.57944 1.59080 1.59755 1.60126 1.60852 Beta virt. eigenvalues -- 1.61408 1.61951 1.63104 1.63472 1.64376 Beta virt. eigenvalues -- 1.64868 1.65215 1.66456 1.67001 1.68760 Beta virt. eigenvalues -- 1.69450 1.69575 1.70881 1.71211 1.72269 Beta virt. eigenvalues -- 1.73662 1.73964 1.74665 1.75028 1.75822 Beta virt. eigenvalues -- 1.76620 1.77392 1.77898 1.79166 1.79736 Beta virt. eigenvalues -- 1.81297 1.81762 1.83461 1.84269 1.84779 Beta virt. eigenvalues -- 1.85235 1.86329 1.87660 1.88223 1.88850 Beta virt. eigenvalues -- 1.91287 1.91505 1.92511 1.92842 1.95889 Beta virt. eigenvalues -- 1.96405 1.97408 1.97576 1.98565 1.99610 Beta virt. eigenvalues -- 2.00635 2.02516 2.02988 2.04544 2.06581 Beta virt. eigenvalues -- 2.07993 2.09069 2.09764 2.10797 2.11828 Beta virt. eigenvalues -- 2.12122 2.12766 2.12924 2.14094 2.15524 Beta virt. eigenvalues -- 2.16027 2.16440 2.18190 2.18852 2.20022 Beta virt. eigenvalues -- 2.22559 2.22996 2.25233 2.25770 2.27723 Beta virt. eigenvalues -- 2.28361 2.29903 2.30554 2.31991 2.33430 Beta virt. eigenvalues -- 2.34448 2.35130 2.36563 2.37439 2.39554 Beta virt. eigenvalues -- 2.40551 2.41576 2.42548 2.44116 2.44873 Beta virt. eigenvalues -- 2.45636 2.47143 2.48586 2.51180 2.52548 Beta virt. eigenvalues -- 2.54429 2.54964 2.57549 2.58476 2.60459 Beta virt. eigenvalues -- 2.62284 2.63410 2.64185 2.66351 2.67619 Beta virt. eigenvalues -- 2.69769 2.70863 2.71688 2.72847 2.76147 Beta virt. eigenvalues -- 2.77438 2.79291 2.81031 2.82042 2.84159 Beta virt. eigenvalues -- 2.85847 2.87845 2.89093 2.90311 2.91770 Beta virt. eigenvalues -- 2.93551 2.94464 2.98492 2.99868 3.01674 Beta virt. eigenvalues -- 3.02923 3.03756 3.06791 3.07994 3.13537 Beta virt. eigenvalues -- 3.14491 3.15530 3.16913 3.18665 3.20804 Beta virt. eigenvalues -- 3.21772 3.23715 3.24747 3.27663 3.28331 Beta virt. eigenvalues -- 3.30517 3.31606 3.33347 3.35596 3.36655 Beta virt. eigenvalues -- 3.37811 3.39683 3.41002 3.41477 3.42084 Beta virt. eigenvalues -- 3.43566 3.44585 3.46718 3.48100 3.48554 Beta virt. eigenvalues -- 3.49253 3.50975 3.51670 3.51957 3.54034 Beta virt. eigenvalues -- 3.54568 3.56321 3.58262 3.58535 3.59630 Beta virt. eigenvalues -- 3.62785 3.63161 3.65450 3.65866 3.66963 Beta virt. eigenvalues -- 3.67829 3.68973 3.70882 3.72264 3.74236 Beta virt. eigenvalues -- 3.75201 3.76471 3.77566 3.78538 3.79633 Beta virt. eigenvalues -- 3.80739 3.82784 3.83554 3.84459 3.86908 Beta virt. eigenvalues -- 3.88160 3.91883 3.92176 3.93376 3.94886 Beta virt. eigenvalues -- 3.95563 3.96236 3.97665 3.98737 3.99591 Beta virt. eigenvalues -- 4.02108 4.02565 4.05151 4.05850 4.06872 Beta virt. eigenvalues -- 4.07953 4.08328 4.10444 4.10872 4.11865 Beta virt. eigenvalues -- 4.12806 4.14339 4.15398 4.18572 4.19550 Beta virt. eigenvalues -- 4.19845 4.23135 4.24285 4.24976 4.25777 Beta virt. eigenvalues -- 4.26571 4.27147 4.29843 4.31035 4.33062 Beta virt. eigenvalues -- 4.34048 4.36480 4.37976 4.39434 4.40910 Beta virt. eigenvalues -- 4.42394 4.43550 4.44963 4.46310 4.48798 Beta virt. eigenvalues -- 4.50358 4.51258 4.52246 4.54470 4.55745 Beta virt. eigenvalues -- 4.58473 4.59535 4.60503 4.62695 4.63164 Beta virt. eigenvalues -- 4.65058 4.66586 4.67178 4.68586 4.68892 Beta virt. eigenvalues -- 4.70005 4.73878 4.76042 4.76312 4.77188 Beta virt. eigenvalues -- 4.80673 4.83244 4.84429 4.86483 4.87724 Beta virt. eigenvalues -- 4.88488 4.92237 4.93720 4.94996 4.97432 Beta virt. eigenvalues -- 4.97633 4.99072 5.00101 5.00484 5.02088 Beta virt. eigenvalues -- 5.04600 5.06487 5.07870 5.10477 5.10958 Beta virt. eigenvalues -- 5.13064 5.13853 5.14480 5.16299 5.17432 Beta virt. eigenvalues -- 5.18211 5.19348 5.22373 5.24146 5.25893 Beta virt. eigenvalues -- 5.27041 5.27908 5.30370 5.31146 5.33502 Beta virt. eigenvalues -- 5.35595 5.37760 5.39109 5.40066 5.45133 Beta virt. eigenvalues -- 5.48814 5.49663 5.52916 5.54296 5.56351 Beta virt. eigenvalues -- 5.57761 5.61059 5.62556 5.66243 5.67262 Beta virt. eigenvalues -- 5.69233 5.75903 5.77520 5.81213 5.83744 Beta virt. eigenvalues -- 5.87459 5.90752 5.93013 5.95376 5.96306 Beta virt. eigenvalues -- 5.98022 6.00585 6.02988 6.08967 6.13854 Beta virt. eigenvalues -- 6.18688 6.23074 6.27980 6.30600 6.32096 Beta virt. eigenvalues -- 6.35720 6.40188 6.42675 6.45460 6.46213 Beta virt. eigenvalues -- 6.50072 6.51124 6.53980 6.56353 6.57169 Beta virt. eigenvalues -- 6.59233 6.63068 6.66133 6.66847 6.70039 Beta virt. eigenvalues -- 6.72668 6.75008 6.79274 6.81930 6.83251 Beta virt. eigenvalues -- 6.88209 6.91966 6.94329 6.95680 6.97639 Beta virt. eigenvalues -- 7.02782 7.05099 7.06138 7.07941 7.10535 Beta virt. eigenvalues -- 7.11412 7.13998 7.15403 7.20064 7.25351 Beta virt. eigenvalues -- 7.25556 7.27626 7.34537 7.37668 7.43053 Beta virt. eigenvalues -- 7.49771 7.56583 7.60927 7.63641 7.73552 Beta virt. eigenvalues -- 7.83073 7.87433 8.00754 8.07326 8.23239 Beta virt. eigenvalues -- 8.36913 8.46976 14.43454 15.08472 15.26315 Beta virt. eigenvalues -- 15.62413 17.29628 17.71846 18.25734 18.58588 Beta virt. eigenvalues -- 19.08554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207399 0.381299 0.368804 0.466540 -0.329733 -0.128177 2 H 0.381299 0.411810 -0.015556 -0.009588 -0.025008 -0.000297 3 H 0.368804 -0.015556 0.372241 -0.009229 0.001010 0.002000 4 H 0.466540 -0.009588 -0.009229 0.434482 -0.073222 -0.040918 5 C -0.329733 -0.025008 0.001010 -0.073222 5.922046 0.351246 6 H -0.128177 -0.000297 0.002000 -0.040918 0.351246 0.603209 7 C 0.066890 -0.031067 0.023649 -0.011283 -0.433669 -0.102526 8 H -0.005733 0.006126 -0.015221 0.001562 0.048655 -0.015706 9 C -0.037848 0.000769 0.001147 -0.002347 0.165293 0.025241 10 H 0.005232 0.000127 0.001012 -0.001620 -0.027629 0.009888 11 H -0.001000 -0.001322 -0.000011 -0.000028 0.035204 0.012838 12 C -0.003079 0.001149 -0.002684 0.000826 -0.050305 -0.011156 13 H 0.001177 0.000127 0.000282 -0.000190 -0.016251 -0.001222 14 H 0.000071 0.000069 -0.000082 -0.000017 -0.004410 -0.006558 15 H -0.000664 -0.000092 -0.000485 0.000953 0.012782 0.011270 16 O 0.069584 0.012839 -0.004234 0.020549 -0.178615 -0.122048 17 O -0.011988 -0.002403 0.001211 -0.001646 -0.080828 0.031509 18 H 0.000549 -0.000422 -0.000230 -0.000275 0.006333 0.000846 19 O 0.033641 -0.012372 0.002512 0.013523 0.022210 -0.006318 20 O -0.006142 0.000478 -0.002724 -0.000384 -0.004069 0.000712 7 8 9 10 11 12 1 C 0.066890 -0.005733 -0.037848 0.005232 -0.001000 -0.003079 2 H -0.031067 0.006126 0.000769 0.000127 -0.001322 0.001149 3 H 0.023649 -0.015221 0.001147 0.001012 -0.000011 -0.002684 4 H -0.011283 0.001562 -0.002347 -0.001620 -0.000028 0.000826 5 C -0.433669 0.048655 0.165293 -0.027629 0.035204 -0.050305 6 H -0.102526 -0.015706 0.025241 0.009888 0.012838 -0.011156 7 C 6.668615 0.100081 -0.332492 0.006555 -0.348982 0.133947 8 H 0.100081 0.588293 -0.098962 0.002087 -0.021092 0.041098 9 C -0.332492 -0.098962 6.411435 0.171109 0.440918 -0.132280 10 H 0.006555 0.002087 0.171109 0.488465 -0.066658 -0.046601 11 H -0.348982 -0.021092 0.440918 -0.066658 0.792939 -0.116210 12 C 0.133947 0.041098 -0.132280 -0.046601 -0.116210 5.930025 13 H 0.017146 -0.010020 0.000108 0.006924 -0.007807 0.393889 14 H 0.046182 0.004477 -0.035956 -0.012154 -0.045580 0.464473 15 H -0.057633 -0.004572 0.011584 -0.021761 0.030364 0.318586 16 O 0.119113 0.005839 0.042446 0.021630 0.009187 0.009687 17 O 0.087913 -0.014433 -0.277938 0.024438 -0.028361 0.025465 18 H 0.003423 0.015636 -0.013611 -0.000942 0.007365 -0.000108 19 O -0.243284 -0.047463 0.025001 0.025378 0.051275 -0.014111 20 O -0.168261 0.029284 0.072897 -0.006885 -0.021326 -0.007878 13 14 15 16 17 18 1 C 0.001177 0.000071 -0.000664 0.069584 -0.011988 0.000549 2 H 0.000127 0.000069 -0.000092 0.012839 -0.002403 -0.000422 3 H 0.000282 -0.000082 -0.000485 -0.004234 0.001211 -0.000230 4 H -0.000190 -0.000017 0.000953 0.020549 -0.001646 -0.000275 5 C -0.016251 -0.004410 0.012782 -0.178615 -0.080828 0.006333 6 H -0.001222 -0.006558 0.011270 -0.122048 0.031509 0.000846 7 C 0.017146 0.046182 -0.057633 0.119113 0.087913 0.003423 8 H -0.010020 0.004477 -0.004572 0.005839 -0.014433 0.015636 9 C 0.000108 -0.035956 0.011584 0.042446 -0.277938 -0.013611 10 H 0.006924 -0.012154 -0.021761 0.021630 0.024438 -0.000942 11 H -0.007807 -0.045580 0.030364 0.009187 -0.028361 0.007365 12 C 0.393889 0.464473 0.318586 0.009687 0.025465 -0.000108 13 H 0.360833 0.009580 -0.016687 0.000835 0.000020 -0.000157 14 H 0.009580 0.407556 -0.025889 0.001792 -0.003528 -0.000195 15 H -0.016687 -0.025889 0.408036 -0.006633 0.026823 -0.000010 16 O 0.000835 0.001792 -0.006633 8.803340 -0.296256 -0.000081 17 O 0.000020 -0.003528 0.026823 -0.296256 9.046991 -0.000493 18 H -0.000157 -0.000195 -0.000010 -0.000081 -0.000493 0.662724 19 O 0.001536 -0.004986 0.003671 -0.030679 0.014605 0.009850 20 O -0.001838 0.000834 0.000315 -0.002319 0.000305 0.161770 19 20 1 C 0.033641 -0.006142 2 H -0.012372 0.000478 3 H 0.002512 -0.002724 4 H 0.013523 -0.000384 5 C 0.022210 -0.004069 6 H -0.006318 0.000712 7 C -0.243284 -0.168261 8 H -0.047463 0.029284 9 C 0.025001 0.072897 10 H 0.025378 -0.006885 11 H 0.051275 -0.021326 12 C -0.014111 -0.007878 13 H 0.001536 -0.001838 14 H -0.004986 0.000834 15 H 0.003671 0.000315 16 O -0.030679 -0.002319 17 O 0.014605 0.000305 18 H 0.009850 0.161770 19 O 8.869491 -0.181806 20 O -0.181806 8.426809 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022969 0.000612 -0.005904 0.007770 -0.042256 -0.001568 2 H 0.000612 0.000269 0.000317 -0.000050 -0.003891 0.000295 3 H -0.005904 0.000317 0.000411 -0.001253 0.008967 -0.000016 4 H 0.007770 -0.000050 -0.001253 0.002956 -0.014979 -0.000320 5 C -0.042256 -0.003891 0.008967 -0.014979 0.140526 -0.004278 6 H -0.001568 0.000295 -0.000016 -0.000320 -0.004278 0.001228 7 C 0.022249 0.003691 -0.004131 0.004504 -0.056197 0.008628 8 H -0.001660 -0.000345 0.000616 0.000108 -0.000176 -0.001089 9 C -0.018609 -0.002356 0.001852 -0.002435 0.067389 -0.005593 10 H 0.000564 0.000015 -0.000371 0.000296 -0.007019 -0.000134 11 H -0.001131 -0.000093 0.000064 -0.000148 0.003845 0.000082 12 C 0.000770 0.000101 0.000069 0.000066 -0.004821 0.000171 13 H -0.000043 0.000019 -0.000031 0.000007 -0.000388 0.000251 14 H 0.000068 0.000006 0.000017 -0.000009 -0.000031 0.000066 15 H 0.000020 -0.000023 0.000012 -0.000025 -0.000405 -0.000295 16 O 0.004708 -0.000280 -0.000508 0.003510 -0.017073 -0.002135 17 O 0.009190 0.001123 -0.000310 0.000251 -0.022101 0.002994 18 H -0.000136 0.000018 -0.000006 -0.000004 0.000392 0.000015 19 O 0.001094 -0.000015 0.000080 0.000126 -0.003988 -0.000225 20 O 0.000722 -0.000046 0.000001 0.000052 -0.002078 -0.000035 7 8 9 10 11 12 1 C 0.022249 -0.001660 -0.018609 0.000564 -0.001131 0.000770 2 H 0.003691 -0.000345 -0.002356 0.000015 -0.000093 0.000101 3 H -0.004131 0.000616 0.001852 -0.000371 0.000064 0.000069 4 H 0.004504 0.000108 -0.002435 0.000296 -0.000148 0.000066 5 C -0.056197 -0.000176 0.067389 -0.007019 0.003845 -0.004821 6 H 0.008628 -0.001089 -0.005593 -0.000134 0.000082 0.000171 7 C 0.023664 0.014098 -0.124460 0.007441 -0.001341 0.019114 8 H 0.014098 0.014811 -0.001894 -0.002361 0.002754 0.001421 9 C -0.124460 -0.001894 0.830981 -0.011155 0.042061 -0.037650 10 H 0.007441 -0.002361 -0.011155 -0.110143 0.012957 0.002073 11 H -0.001341 0.002754 0.042061 0.012957 -0.048528 0.002830 12 C 0.019114 0.001421 -0.037650 0.002073 0.002830 -0.001652 13 H 0.002158 0.000266 -0.003828 -0.001116 0.000535 0.008107 14 H -0.000172 -0.000043 -0.008269 0.002759 0.000364 0.005017 15 H 0.001729 -0.000049 0.002671 0.001885 -0.000997 -0.001723 16 O -0.015475 0.000484 0.039367 -0.004593 0.001252 -0.000427 17 O 0.050209 0.000645 -0.164603 -0.013487 -0.008145 0.006225 18 H -0.000560 0.000316 -0.000144 -0.000070 -0.000105 0.000110 19 O 0.003555 -0.000739 0.001050 -0.000413 0.000639 -0.001002 20 O 0.004148 -0.001665 -0.001985 0.000083 0.000526 -0.000147 13 14 15 16 17 18 1 C -0.000043 0.000068 0.000020 0.004708 0.009190 -0.000136 2 H 0.000019 0.000006 -0.000023 -0.000280 0.001123 0.000018 3 H -0.000031 0.000017 0.000012 -0.000508 -0.000310 -0.000006 4 H 0.000007 -0.000009 -0.000025 0.003510 0.000251 -0.000004 5 C -0.000388 -0.000031 -0.000405 -0.017073 -0.022101 0.000392 6 H 0.000251 0.000066 -0.000295 -0.002135 0.002994 0.000015 7 C 0.002158 -0.000172 0.001729 -0.015475 0.050209 -0.000560 8 H 0.000266 -0.000043 -0.000049 0.000484 0.000645 0.000316 9 C -0.003828 -0.008269 0.002671 0.039367 -0.164603 -0.000144 10 H -0.001116 0.002759 0.001885 -0.004593 -0.013487 -0.000070 11 H 0.000535 0.000364 -0.000997 0.001252 -0.008145 -0.000105 12 C 0.008107 0.005017 -0.001723 -0.000427 0.006225 0.000110 13 H 0.007633 0.001388 0.001012 -0.000318 0.001204 -0.000022 14 H 0.001388 -0.000562 0.001078 -0.000062 0.000588 0.000004 15 H 0.001012 0.001078 0.000582 0.000443 -0.000974 0.000010 16 O -0.000318 -0.000062 0.000443 0.105327 -0.045074 0.000037 17 O 0.001204 0.000588 -0.000974 -0.045074 0.571337 -0.000085 18 H -0.000022 0.000004 0.000010 0.000037 -0.000085 -0.000023 19 O -0.000001 0.000048 0.000037 0.001790 -0.000617 0.000200 20 O 0.000032 -0.000023 -0.000035 -0.000198 0.000635 0.000285 19 20 1 C 0.001094 0.000722 2 H -0.000015 -0.000046 3 H 0.000080 0.000001 4 H 0.000126 0.000052 5 C -0.003988 -0.002078 6 H -0.000225 -0.000035 7 C 0.003555 0.004148 8 H -0.000739 -0.001665 9 C 0.001050 -0.001985 10 H -0.000413 0.000083 11 H 0.000639 0.000526 12 C -0.001002 -0.000147 13 H -0.000001 0.000032 14 H 0.000048 -0.000023 15 H 0.000037 -0.000035 16 O 0.001790 -0.000198 17 O -0.000617 0.000635 18 H 0.000200 0.000285 19 O 0.000797 0.000385 20 O 0.000385 -0.000104 Mulliken charges and spin densities: 1 2 1 C -1.076822 -0.000573 2 H 0.283333 -0.000633 3 H 0.276592 -0.000124 4 H 0.212312 0.000423 5 C 0.658961 0.041436 6 H 0.386165 -0.001960 7 C 0.455683 -0.037149 8 H 0.390063 0.025497 9 C -0.436515 0.602389 10 H 0.421403 -0.122789 11 H 0.278286 0.007418 12 C -0.934735 -0.001347 13 H 0.261716 0.016866 14 H 0.204320 0.002234 15 H 0.310041 0.004951 16 O -0.475979 0.070772 17 O -0.541408 0.389004 18 H 0.148028 0.000230 19 O -0.531674 0.002802 20 O -0.289771 0.000553 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.304585 -0.000906 5 C 1.045126 0.039476 7 C 0.845746 -0.011652 9 C -0.158228 0.609807 12 C -0.158658 0.022704 16 O -0.475979 0.070772 17 O -0.120005 0.266215 19 O -0.531674 0.002802 20 O -0.141743 0.000783 Electronic spatial extent (au): = 1292.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8306 Y= -1.5270 Z= 3.4924 Tot= 4.2285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5421 YY= -50.8306 ZZ= -56.2446 XY= 2.5923 XZ= -1.9817 YZ= -0.8561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3364 YY= 3.3752 ZZ= -2.0388 XY= 2.5923 XZ= -1.9817 YZ= -0.8561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5627 YYY= -27.6405 ZZZ= -4.3757 XYY= 18.5777 XXY= -10.3610 XXZ= 5.5388 XZZ= 1.4730 YZZ= -2.0689 YYZ= 3.1659 XYZ= -6.2450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -722.4674 YYYY= -600.6788 ZZZZ= -230.7409 XXXY= -26.0658 XXXZ= -1.8584 YYYX= -52.9712 YYYZ= -2.7569 ZZZX= -0.2792 ZZZY= -1.4319 XXYY= -207.4845 XXZZ= -162.7896 YYZZ= -153.8280 XXYZ= -3.3221 YYXZ= 1.0147 ZZXY= -3.4921 N-N= 5.142339134017D+02 E-N=-2.195537912904D+03 KE= 4.949819534238D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00070 -0.78509 -0.28014 -0.26188 2 H(1) 0.00004 0.17556 0.06264 0.05856 3 H(1) -0.00018 -0.80399 -0.28688 -0.26818 4 H(1) 0.00022 0.97680 0.34855 0.32583 5 C(13) 0.00080 0.89716 0.32013 0.29926 6 H(1) 0.00023 1.04459 0.37274 0.34844 7 C(13) 0.00095 1.06239 0.37909 0.35438 8 H(1) 0.01418 63.39705 22.62164 21.14698 9 C(13) 0.07318 82.26509 29.35423 27.44068 10 H(1) -0.02272 -101.55707 -36.23809 -33.87579 11 H(1) -0.00214 -9.54440 -3.40568 -3.18367 12 C(13) -0.00869 -9.76720 -3.48518 -3.25799 13 H(1) 0.01564 69.89047 24.93866 23.31295 14 H(1) 0.00214 9.56645 3.41355 3.19102 15 H(1) 0.00357 15.97282 5.69950 5.32796 16 O(17) 0.02042 -12.38033 -4.41761 -4.12963 17 O(17) 0.03790 -22.97219 -8.19705 -7.66270 18 H(1) 0.00005 0.24110 0.08603 0.08042 19 O(17) -0.00023 0.13754 0.04908 0.04588 20 O(17) -0.00084 0.51087 0.18229 0.17041 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001177 0.002632 -0.001454 2 Atom -0.001015 0.003545 -0.002530 3 Atom -0.000692 0.001153 -0.000461 4 Atom 0.000480 0.000410 -0.000890 5 Atom 0.043654 -0.019245 -0.024409 6 Atom -0.001368 -0.005276 0.006645 7 Atom 0.004514 0.006917 -0.011431 8 Atom -0.005748 0.001722 0.004025 9 Atom 0.268779 -0.112517 -0.156262 10 Atom 0.171791 -0.085104 -0.086687 11 Atom 0.007961 -0.034339 0.026378 12 Atom 0.004037 -0.008202 0.004165 13 Atom 0.001278 -0.002959 0.001681 14 Atom -0.000534 0.006313 -0.005779 15 Atom -0.005841 -0.002319 0.008159 16 Atom 0.394437 -0.232003 -0.162434 17 Atom 1.626765 -0.708809 -0.917955 18 Atom -0.001157 0.003127 -0.001970 19 Atom -0.001343 0.011964 -0.010621 20 Atom 0.001320 0.003011 -0.004332 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003071 -0.001384 -0.003892 2 Atom 0.002271 -0.000026 -0.000914 3 Atom 0.001589 -0.000940 -0.002561 4 Atom 0.002484 -0.001630 -0.002147 5 Atom -0.010075 0.008417 -0.010380 6 Atom 0.000741 -0.004463 -0.002619 7 Atom -0.013037 0.010990 -0.013452 8 Atom 0.000372 0.000296 -0.006460 9 Atom -0.378017 0.341706 -0.211299 10 Atom -0.080909 0.082797 -0.030511 11 Atom -0.020290 -0.026461 0.000590 12 Atom 0.003325 0.016661 0.006995 13 Atom 0.000957 0.007509 0.002595 14 Atom 0.007466 0.003259 0.004542 15 Atom -0.000724 0.000626 0.007920 16 Atom -0.128244 -0.133264 0.013095 17 Atom -0.723211 0.118756 -0.024653 18 Atom -0.001876 0.000110 -0.000142 19 Atom 0.005788 -0.000286 0.007667 20 Atom 0.001261 -0.001779 -0.000121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.526 -0.188 -0.175 -0.2615 0.5808 0.7709 1 C(13) Bbb -0.0025 -0.340 -0.121 -0.114 0.8775 -0.1896 0.4406 Bcc 0.0065 0.866 0.309 0.289 0.4021 0.7916 -0.4600 Baa -0.0028 -1.473 -0.526 -0.492 -0.3010 0.2420 0.9224 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 0.8774 -0.3086 0.3673 Bcc 0.0046 2.447 0.873 0.816 0.3735 0.9199 -0.1194 Baa -0.0024 -1.265 -0.451 -0.422 -0.1698 0.6283 0.7592 3 H(1) Bbb -0.0014 -0.755 -0.269 -0.252 0.9093 -0.1972 0.3665 Bcc 0.0038 2.020 0.721 0.674 0.3800 0.7526 -0.5378 Baa -0.0025 -1.340 -0.478 -0.447 -0.1611 0.6698 0.7249 4 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 0.7734 -0.3706 0.5143 Bcc 0.0043 2.297 0.820 0.766 0.6131 0.6435 -0.4583 Baa -0.0325 -4.365 -1.557 -1.456 -0.0063 0.6128 0.7902 5 C(13) Bbb -0.0141 -1.894 -0.676 -0.632 0.2215 0.7714 -0.5965 Bcc 0.0466 6.258 2.233 2.088 0.9751 -0.1713 0.1405 Baa -0.0058 -3.115 -1.112 -1.039 0.0660 0.9716 0.2274 6 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9162 -0.1493 0.3719 Bcc 0.0091 4.876 1.740 1.627 -0.3952 -0.1838 0.9000 Baa -0.0194 -2.601 -0.928 -0.868 -0.2252 0.3529 0.9082 7 C(13) Bbb -0.0073 -0.982 -0.350 -0.328 0.7639 0.6425 -0.0603 Bcc 0.0267 3.583 1.279 1.195 -0.6048 0.6802 -0.4142 Baa -0.0059 -3.122 -1.114 -1.041 0.9768 -0.1648 -0.1371 8 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 0.2144 0.7487 0.6273 Bcc 0.0094 5.034 1.796 1.679 -0.0008 -0.6421 0.7666 Baa -0.3469 -46.550 -16.610 -15.527 -0.1261 0.5443 0.8294 9 C(13) Bbb -0.3449 -46.286 -16.516 -15.439 0.6262 0.6921 -0.3590 Bcc 0.6918 92.836 33.126 30.967 0.7694 -0.4741 0.4281 Baa -0.1165 -62.177 -22.186 -20.740 -0.0407 0.6400 0.7673 10 H(1) Bbb -0.1039 -55.410 -19.772 -18.483 0.3849 0.7187 -0.5791 Bcc 0.2204 117.587 41.958 39.223 0.9221 -0.2717 0.2756 Baa -0.0439 -23.446 -8.366 -7.821 0.4265 0.8915 0.1530 11 H(1) Bbb -0.0032 -1.701 -0.607 -0.567 0.6703 -0.4251 0.6083 Bcc 0.0471 25.148 8.973 8.388 -0.6073 0.1569 0.7788 Baa -0.0141 -1.891 -0.675 -0.631 -0.5311 -0.5068 0.6790 12 C(13) Bbb -0.0084 -1.130 -0.403 -0.377 -0.5132 0.8301 0.2181 Bcc 0.0225 3.021 1.078 1.008 0.6742 0.2327 0.7010 Baa -0.0064 -3.438 -1.227 -1.147 -0.6326 -0.3433 0.6943 13 H(1) Bbb -0.0031 -1.634 -0.583 -0.545 -0.3832 0.9177 0.1046 Bcc 0.0095 5.072 1.810 1.692 0.6731 0.1999 0.7121 Baa -0.0075 -3.998 -1.427 -1.334 -0.2609 -0.1714 0.9500 14 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 0.8127 -0.5701 0.1203 Bcc 0.0128 6.820 2.434 2.275 0.5210 0.8035 0.2881 Baa -0.0072 -3.848 -1.373 -1.284 0.5634 0.7249 -0.3964 15 H(1) Bbb -0.0052 -2.778 -0.991 -0.926 0.8261 -0.5009 0.2582 Bcc 0.0124 6.626 2.364 2.210 0.0114 0.4729 0.8810 Baa -0.2596 18.783 6.702 6.265 0.2242 0.9581 0.1785 16 O(17) Bbb -0.1892 13.688 4.884 4.566 0.1712 -0.2190 0.9606 Bcc 0.4488 -32.471 -11.587 -10.831 0.9594 -0.1848 -0.2131 Baa -0.9287 67.202 23.979 22.416 -0.1804 -0.4980 0.8482 17 O(17) Bbb -0.9091 65.785 23.474 21.944 0.2100 0.8230 0.5279 Bcc 1.8379 -132.988 -47.453 -44.360 0.9609 -0.2733 0.0439 Baa -0.0020 -1.065 -0.380 -0.355 -0.3540 -0.1040 0.9294 18 H(1) Bbb -0.0018 -0.983 -0.351 -0.328 0.8664 0.3376 0.3678 Bcc 0.0038 2.048 0.731 0.683 -0.3521 0.9355 -0.0295 Baa -0.0133 0.965 0.344 0.322 0.1778 -0.3224 0.9297 19 O(17) Bbb -0.0027 0.196 0.070 0.065 0.9369 -0.2336 -0.2602 Bcc 0.0160 -1.161 -0.414 -0.387 0.3011 0.9173 0.2605 Baa -0.0049 0.351 0.125 0.117 0.2825 -0.0305 0.9588 20 O(17) Bbb 0.0010 -0.076 -0.027 -0.025 0.8065 -0.5336 -0.2546 Bcc 0.0038 -0.275 -0.098 -0.092 0.5194 0.8452 -0.1261 --------------------------------------------------------------------------------- 1\1\GINC-NODE213\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.9318533031,-1.3090646624,0.8024631003\H,-1.917570589, -1.9979188744,-0.0387964609\H,-1.5131435638,-1.8157518144,1.6714148407 \H,-2.9622874949,-1.0367742531,1.0212173559\C,-1.1253264573,-0.0664957 25,0.4943210488\H,-1.2207872558,0.6690228468,1.2991226194\C,0.39086954 84,-0.3234117942,0.3101768716\H,0.7876099516,-0.6076033002,1.295088517 4\C,1.0987216067,0.9047837392,-0.2013420557\H,0.0420791925,1.540701367 2,-0.744665073\H,1.7462742742,0.7045372525,-1.0493167636\C,1.647011646 1,1.8491309123,0.8294520632\H,2.4883522391,1.3911153837,1.3584670162\H ,2.0029462926,2.7711614238,0.3732678202\H,0.891162523,2.1104283596,1.5 720391047\O,-1.6426916395,0.4980429301,-0.6929677882\O,-1.1155332936,1 .7742998908,-0.8306702278\H,1.8516034333,-2.6723621863,-0.2313351155\O ,0.5095537869,-1.4224328146,-0.5723617236\O,1.8870841025,-1.7899616814 ,-0.6133701503\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8177606\S2= 0.758271\S2-1=0.\S2A=0.750038\RMSD=7.801e-09\RMSF=2.215e-06\Dipole=0.7 261655,-0.6716961,1.3375658\Quadrupole=-0.8805003,2.3494466,-1.4689462 ,2.1111499,-1.4605139,-0.5145182\PG=C01 [X(C5H11O4)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 5 days 15 hours 15 minutes 44.1 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 03:56:22 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.9318533031,-1.3090646624,0.8024631003 H,0,-1.917570589,-1.9979188744,-0.0387964609 H,0,-1.5131435638,-1.8157518144,1.6714148407 H,0,-2.9622874949,-1.0367742531,1.0212173559 C,0,-1.1253264573,-0.066495725,0.4943210488 H,0,-1.2207872558,0.6690228468,1.2991226194 C,0,0.3908695484,-0.3234117942,0.3101768716 H,0,0.7876099516,-0.6076033002,1.2950885174 C,0,1.0987216067,0.9047837392,-0.2013420557 H,0,0.0420791925,1.5407013672,-0.744665073 H,0,1.7462742742,0.7045372525,-1.0493167636 C,0,1.6470116461,1.8491309123,0.8294520632 H,0,2.4883522391,1.3911153837,1.3584670162 H,0,2.0029462926,2.7711614238,0.3732678202 H,0,0.891162523,2.1104283596,1.5720391047 O,0,-1.6426916395,0.4980429301,-0.6929677882 O,0,-1.1155332936,1.7742998908,-0.8306702278 H,0,1.8516034333,-2.6723621863,-0.2313351155 O,0,0.5095537869,-1.4224328146,-0.5723617236 O,0,1.8870841025,-1.7899616814,-0.6133701503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5131 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5488 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4128 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0992 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.507 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4145 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5016 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1841 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0913 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3877 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5032 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0579 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.8348 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6622 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.8449 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8921 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8332 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.1926 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.7038 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5169 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.5112 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 108.9569 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 106.8397 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.4062 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.5711 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.2006 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.1407 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.4592 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.2644 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 116.8092 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.7472 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4479 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.3702 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.3933 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.8014 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6836 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9879 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.1665 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.5296 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.4085 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 100.9107 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 174.365 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -65.3415 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 55.8065 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -65.7443 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 54.5493 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 175.6972 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 53.7519 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 174.0455 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -64.8066 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -68.4188 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 171.1725 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 48.1639 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 54.2576 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -66.1511 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 170.8404 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 171.1297 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 50.721 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -72.2875 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 167.3428 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 47.3048 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.2901 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -131.1888 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 90.4754 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 110.4001 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -27.9357 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -11.6157 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -149.9515 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -172.2955 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -57.2579 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 65.3569 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 68.8576 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -171.3895 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -50.7623 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.4527 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 51.3002 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.9274 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 53.5607 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 115.6162 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931853 -1.309065 0.802463 2 1 0 -1.917571 -1.997919 -0.038796 3 1 0 -1.513144 -1.815752 1.671415 4 1 0 -2.962287 -1.036774 1.021217 5 6 0 -1.125326 -0.066496 0.494321 6 1 0 -1.220787 0.669023 1.299123 7 6 0 0.390870 -0.323412 0.310177 8 1 0 0.787610 -0.607603 1.295089 9 6 0 1.098722 0.904784 -0.201342 10 1 0 0.042079 1.540701 -0.744665 11 1 0 1.746274 0.704537 -1.049317 12 6 0 1.647012 1.849131 0.829452 13 1 0 2.488352 1.391115 1.358467 14 1 0 2.002946 2.771161 0.373268 15 1 0 0.891163 2.110428 1.572039 16 8 0 -1.642692 0.498043 -0.692968 17 8 0 -1.115533 1.774300 -0.830670 18 1 0 1.851603 -2.672362 -0.231335 19 8 0 0.509554 -1.422433 -0.572362 20 8 0 1.887084 -1.789962 -0.613370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087401 0.000000 3 H 1.089554 1.766796 0.000000 4 H 1.088021 1.771683 1.769062 0.000000 5 C 1.513081 2.154591 2.143793 2.143242 0.000000 6 H 2.159888 3.064003 2.529462 2.453528 1.094443 7 C 2.570778 2.873091 2.775845 3.501161 1.548795 8 H 2.851352 3.321179 2.625778 3.784300 2.143211 9 C 3.884988 4.189287 4.210745 4.664343 2.524623 10 H 3.796206 4.106131 4.418364 4.334506 2.341155 11 H 4.583918 4.663494 4.937412 5.430454 3.350134 12 C 4.773175 5.316004 4.911909 5.441586 3.386414 13 H 5.209446 5.731497 5.137500 5.976442 3.991247 14 H 5.684637 6.187437 5.923500 6.290768 4.225286 15 H 4.500511 5.230898 4.604938 5.005733 3.157008 16 O 2.363380 2.594865 3.310700 2.652438 1.412808 17 O 3.583384 3.936999 4.393973 3.839548 2.268089 18 H 4.152332 3.833878 3.959263 5.236180 4.022341 19 O 2.804187 2.550845 3.046397 3.839519 2.376807 20 O 4.101235 3.853411 4.096640 5.172579 3.643066 6 7 8 9 10 6 H 0.000000 7 C 2.135504 0.000000 8 H 2.379800 1.099190 0.000000 9 C 2.772562 1.507040 2.150211 0.000000 10 H 2.555724 2.170084 3.054771 1.347622 0.000000 11 H 3.784162 2.177619 2.852540 1.085580 1.922567 12 C 3.136481 2.562710 2.644037 1.501649 2.269093 13 H 3.779240 2.904815 2.625151 2.144900 3.229519 14 H 3.958365 3.489865 3.707135 2.152014 2.570760 15 H 2.571471 2.786784 2.734067 2.154423 2.532321 16 O 2.043444 2.411733 3.328842 2.814690 1.981984 17 O 2.401819 2.823327 3.716755 2.460698 1.184074 18 H 4.790275 2.818607 2.779439 3.655640 4.613869 19 O 3.297078 1.414499 2.056364 2.429138 3.004727 20 O 4.400352 2.289621 2.499806 2.837769 3.809803 11 12 13 14 15 11 H 0.000000 12 C 2.202208 0.000000 13 H 2.611416 1.094298 0.000000 14 H 2.522016 1.088547 1.763736 0.000000 15 H 3.095037 1.091339 1.764664 1.763430 0.000000 16 O 3.413900 3.868507 4.698030 4.426579 3.761710 17 O 3.063028 3.223858 4.234046 3.488282 3.148464 18 H 3.476153 4.648766 4.409622 5.479087 5.200932 19 O 2.506185 3.736579 3.944591 4.550898 4.150324 20 O 2.536218 3.922036 3.790635 4.668053 4.580493 16 17 18 19 20 16 O 0.000000 17 O 1.387692 0.000000 18 H 4.740746 5.379211 0.000000 19 O 2.887028 3.595376 1.865401 0.000000 20 O 4.207210 4.665500 0.962206 1.426306 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 6 0 -1.887167 -1.375296 0.811882 2 1 0 -1.817719 -2.084683 -0.009329 3 1 0 -1.468943 -1.838324 1.705090 4 1 0 -2.934806 -1.146696 0.996234 5 6 0 -1.131722 -0.104310 0.490460 6 1 0 -1.283427 0.646844 1.271843 7 6 0 0.399301 -0.293512 0.352857 8 1 0 0.782000 -0.532356 1.355211 9 6 0 1.062422 0.953047 -0.173955 10 1 0 -0.007714 1.523344 -0.761879 11 1 0 1.741476 0.761520 -0.998992 12 6 0 1.537581 1.949348 0.844160 13 1 0 2.384778 1.546059 1.407281 14 1 0 1.862156 2.874901 0.372000 15 1 0 0.750393 2.193893 1.559389 16 8 0 -1.642513 0.403372 -0.725014 17 8 0 -1.172241 1.699198 -0.884292 18 1 0 1.982779 -2.583730 -0.085369 19 8 0 0.593357 -1.408577 -0.495541 20 8 0 1.987214 -1.711048 -0.490642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912251 1.4894005 0.9872720 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.2456436123 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.2339134017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts02.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 = 0.7583 S= 0.5041 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) = -497.817760570 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, 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 0.10571642D+03 **** Warning!!: The largest beta MO coefficient is 0.10564598D+03 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= 8.58D+01 3.38D+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= 1.33D+01 3.58D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.06D-01 1.36D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-02 1.31D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.18D-04 1.47D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-06 1.03D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.13D-08 1.25D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-10 1.52D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 5.33D-12 1.72D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.41D-14 1.59D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-15 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 6.84D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 88.93 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 -- -19.32439 -19.32197 -19.32055 -19.30656 -10.35935 Alpha occ. eigenvalues -- -10.35875 -10.31199 -10.29281 -10.28834 -1.25328 Alpha occ. eigenvalues -- -1.24558 -1.03880 -0.99366 -0.90953 -0.85258 Alpha occ. eigenvalues -- -0.79529 -0.72223 -0.70093 -0.65504 -0.60518 Alpha occ. eigenvalues -- -0.59581 -0.58388 -0.56188 -0.54918 -0.52740 Alpha occ. eigenvalues -- -0.51359 -0.49590 -0.49063 -0.48475 -0.46728 Alpha occ. eigenvalues -- -0.45214 -0.44366 -0.42060 -0.40581 -0.36959 Alpha occ. eigenvalues -- -0.34891 -0.30199 Alpha virt. eigenvalues -- 0.02390 0.03366 0.03456 0.04288 0.05288 Alpha virt. eigenvalues -- 0.05457 0.05503 0.06336 0.06766 0.07860 Alpha virt. eigenvalues -- 0.08164 0.09370 0.09980 0.10723 0.11130 Alpha virt. eigenvalues -- 0.11482 0.11850 0.12410 0.12597 0.13152 Alpha virt. eigenvalues -- 0.13424 0.14113 0.14451 0.14756 0.15217 Alpha virt. eigenvalues -- 0.15402 0.15665 0.16265 0.16937 0.17578 Alpha virt. eigenvalues -- 0.18069 0.18996 0.19870 0.20113 0.20506 Alpha virt. eigenvalues -- 0.21026 0.22191 0.22285 0.23419 0.23493 Alpha virt. eigenvalues -- 0.24045 0.24318 0.24777 0.25100 0.25659 Alpha virt. eigenvalues -- 0.26259 0.26703 0.27002 0.27516 0.28060 Alpha virt. eigenvalues -- 0.28278 0.28837 0.29766 0.30032 0.30311 Alpha virt. eigenvalues -- 0.31350 0.31651 0.31952 0.32181 0.33234 Alpha virt. eigenvalues -- 0.34270 0.35065 0.35827 0.35922 0.36119 Alpha virt. eigenvalues -- 0.36606 0.37097 0.37528 0.37667 0.38181 Alpha virt. eigenvalues -- 0.38980 0.39353 0.39515 0.39938 0.40402 Alpha virt. eigenvalues -- 0.40619 0.41198 0.41662 0.41997 0.42872 Alpha virt. eigenvalues -- 0.43009 0.43722 0.43977 0.44771 0.45086 Alpha virt. eigenvalues -- 0.45193 0.45564 0.45996 0.47092 0.47486 Alpha virt. eigenvalues -- 0.48256 0.48793 0.49268 0.49438 0.50295 Alpha virt. eigenvalues -- 0.50609 0.50881 0.52276 0.52402 0.53244 Alpha virt. eigenvalues -- 0.53811 0.54796 0.54879 0.55652 0.56099 Alpha virt. eigenvalues -- 0.56732 0.56810 0.57672 0.58310 0.58508 Alpha virt. eigenvalues -- 0.59324 0.60136 0.60579 0.61126 0.61525 Alpha virt. eigenvalues -- 0.62361 0.62825 0.63363 0.63857 0.64417 Alpha virt. eigenvalues -- 0.64648 0.66443 0.67464 0.68232 0.69366 Alpha virt. eigenvalues -- 0.69537 0.70434 0.72146 0.72752 0.73218 Alpha virt. eigenvalues -- 0.73576 0.74581 0.75690 0.75981 0.77119 Alpha virt. eigenvalues -- 0.77352 0.78581 0.79291 0.79724 0.80543 Alpha virt. eigenvalues -- 0.80738 0.81160 0.82055 0.82379 0.83546 Alpha virt. eigenvalues -- 0.84401 0.84616 0.85334 0.85872 0.86267 Alpha virt. eigenvalues -- 0.86847 0.88223 0.88297 0.89464 0.90101 Alpha virt. eigenvalues -- 0.90413 0.91383 0.91492 0.91813 0.92298 Alpha virt. eigenvalues -- 0.93340 0.94048 0.94444 0.95015 0.95802 Alpha virt. eigenvalues -- 0.96478 0.96757 0.97684 0.99071 0.99153 Alpha virt. eigenvalues -- 0.99942 1.00724 1.01460 1.01507 1.01968 Alpha virt. eigenvalues -- 1.02805 1.03039 1.03664 1.04114 1.04798 Alpha virt. eigenvalues -- 1.05852 1.07058 1.07252 1.07809 1.08345 Alpha virt. eigenvalues -- 1.09310 1.09848 1.10693 1.11366 1.12646 Alpha virt. eigenvalues -- 1.13506 1.13703 1.13964 1.14675 1.15410 Alpha virt. eigenvalues -- 1.16304 1.16983 1.17214 1.17799 1.18927 Alpha virt. eigenvalues -- 1.19817 1.20549 1.20863 1.21861 1.22408 Alpha virt. eigenvalues -- 1.23453 1.24151 1.25039 1.26056 1.26465 Alpha virt. eigenvalues -- 1.27541 1.28490 1.29337 1.29485 1.31142 Alpha virt. eigenvalues -- 1.31223 1.32446 1.33967 1.34772 1.35018 Alpha virt. eigenvalues -- 1.35598 1.37253 1.37437 1.38913 1.39402 Alpha virt. eigenvalues -- 1.40491 1.40644 1.41549 1.42591 1.42688 Alpha virt. eigenvalues -- 1.43696 1.44566 1.45418 1.46247 1.46825 Alpha virt. eigenvalues -- 1.47766 1.48586 1.49939 1.51174 1.51302 Alpha virt. eigenvalues -- 1.51957 1.52671 1.53601 1.54111 1.54511 Alpha virt. eigenvalues -- 1.55026 1.55327 1.56158 1.57075 1.57821 Alpha virt. eigenvalues -- 1.58915 1.59604 1.60032 1.60808 1.61313 Alpha virt. eigenvalues -- 1.61865 1.63036 1.63218 1.64208 1.64776 Alpha virt. eigenvalues -- 1.65051 1.66174 1.66845 1.68568 1.69368 Alpha virt. eigenvalues -- 1.69541 1.70770 1.70924 1.72079 1.73525 Alpha virt. eigenvalues -- 1.73843 1.74391 1.74879 1.75725 1.76216 Alpha virt. eigenvalues -- 1.77168 1.77826 1.79025 1.79670 1.81163 Alpha virt. eigenvalues -- 1.81691 1.83311 1.84053 1.84675 1.85155 Alpha virt. eigenvalues -- 1.86100 1.87301 1.88060 1.88713 1.91166 Alpha virt. eigenvalues -- 1.91277 1.92421 1.92698 1.95789 1.96271 Alpha virt. eigenvalues -- 1.97234 1.97375 1.98340 1.99443 2.00498 Alpha virt. eigenvalues -- 2.02404 2.02814 2.04356 2.06371 2.07624 Alpha virt. eigenvalues -- 2.08982 2.09675 2.10562 2.11680 2.11968 Alpha virt. eigenvalues -- 2.12643 2.12862 2.13950 2.15148 2.15811 Alpha virt. eigenvalues -- 2.16225 2.18045 2.18537 2.19753 2.22335 Alpha virt. eigenvalues -- 2.22830 2.24901 2.25573 2.27484 2.28078 Alpha virt. eigenvalues -- 2.29763 2.30298 2.31691 2.33242 2.34181 Alpha virt. eigenvalues -- 2.34904 2.36353 2.37244 2.39337 2.40277 Alpha virt. eigenvalues -- 2.41425 2.42265 2.43928 2.44723 2.45416 Alpha virt. eigenvalues -- 2.46949 2.48296 2.50936 2.52317 2.54147 Alpha virt. eigenvalues -- 2.54654 2.57210 2.58151 2.59970 2.61959 Alpha virt. eigenvalues -- 2.63177 2.63870 2.66139 2.67421 2.69564 Alpha virt. eigenvalues -- 2.70747 2.71517 2.72705 2.76053 2.77191 Alpha virt. eigenvalues -- 2.79070 2.80845 2.81824 2.83851 2.85596 Alpha virt. eigenvalues -- 2.87611 2.88616 2.90055 2.91568 2.93328 Alpha virt. eigenvalues -- 2.94199 2.98316 2.99647 3.00882 3.02468 Alpha virt. eigenvalues -- 3.03584 3.06446 3.07780 3.13330 3.14404 Alpha virt. eigenvalues -- 3.15411 3.16746 3.18510 3.20455 3.21529 Alpha virt. eigenvalues -- 3.23541 3.24488 3.27331 3.28077 3.30116 Alpha virt. eigenvalues -- 3.31291 3.33048 3.35252 3.36484 3.37571 Alpha virt. eigenvalues -- 3.39259 3.40779 3.41000 3.41794 3.43137 Alpha virt. eigenvalues -- 3.44438 3.46340 3.47799 3.48229 3.49044 Alpha virt. eigenvalues -- 3.50704 3.51386 3.51772 3.53789 3.54346 Alpha virt. eigenvalues -- 3.56153 3.57924 3.58274 3.59313 3.62496 Alpha virt. eigenvalues -- 3.62889 3.65140 3.65501 3.66630 3.67435 Alpha virt. eigenvalues -- 3.68697 3.70630 3.72057 3.73920 3.74991 Alpha virt. eigenvalues -- 3.76164 3.77355 3.77605 3.79356 3.80196 Alpha virt. eigenvalues -- 3.82531 3.83153 3.84279 3.86493 3.87916 Alpha virt. eigenvalues -- 3.91616 3.91778 3.93097 3.94461 3.95245 Alpha virt. eigenvalues -- 3.96093 3.97464 3.98581 3.99397 4.01903 Alpha virt. eigenvalues -- 4.02328 4.04843 4.05656 4.06590 4.07707 Alpha virt. eigenvalues -- 4.08248 4.09876 4.10668 4.11415 4.12448 Alpha virt. eigenvalues -- 4.14000 4.14975 4.18111 4.19302 4.19580 Alpha virt. eigenvalues -- 4.22740 4.24146 4.24522 4.25426 4.26152 Alpha virt. eigenvalues -- 4.26755 4.29463 4.30700 4.32815 4.33859 Alpha virt. eigenvalues -- 4.35996 4.37632 4.39089 4.40643 4.41959 Alpha virt. eigenvalues -- 4.43379 4.44833 4.46084 4.48634 4.50149 Alpha virt. eigenvalues -- 4.51113 4.51906 4.54279 4.55523 4.58120 Alpha virt. eigenvalues -- 4.59389 4.60279 4.62624 4.62994 4.64735 Alpha virt. eigenvalues -- 4.66278 4.66811 4.68437 4.68642 4.69829 Alpha virt. eigenvalues -- 4.73428 4.75782 4.76001 4.76887 4.80479 Alpha virt. eigenvalues -- 4.83060 4.84092 4.86279 4.87529 4.88251 Alpha virt. eigenvalues -- 4.91874 4.93338 4.94747 4.97166 4.97377 Alpha virt. eigenvalues -- 4.98877 4.99934 5.00198 5.01910 5.04347 Alpha virt. eigenvalues -- 5.06292 5.07631 5.10285 5.10759 5.12909 Alpha virt. eigenvalues -- 5.13666 5.14385 5.16056 5.17177 5.18017 Alpha virt. eigenvalues -- 5.19086 5.22018 5.23975 5.25563 5.26825 Alpha virt. eigenvalues -- 5.27618 5.30160 5.30971 5.33273 5.35335 Alpha virt. eigenvalues -- 5.37507 5.38984 5.39609 5.45008 5.48194 Alpha virt. eigenvalues -- 5.49265 5.52667 5.53978 5.56116 5.57547 Alpha virt. eigenvalues -- 5.60624 5.62304 5.66030 5.66928 5.68903 Alpha virt. eigenvalues -- 5.75420 5.77011 5.80750 5.83428 5.87170 Alpha virt. eigenvalues -- 5.90623 5.92250 5.95234 5.96099 5.97685 Alpha virt. eigenvalues -- 6.00410 6.02720 6.08796 6.13740 6.18409 Alpha virt. eigenvalues -- 6.22533 6.27865 6.30176 6.31711 6.35402 Alpha virt. eigenvalues -- 6.39276 6.42310 6.44991 6.45959 6.49553 Alpha virt. eigenvalues -- 6.51002 6.53544 6.56164 6.56946 6.59057 Alpha virt. eigenvalues -- 6.61956 6.65761 6.66566 6.69014 6.71954 Alpha virt. eigenvalues -- 6.74592 6.78951 6.81493 6.83155 6.88118 Alpha virt. eigenvalues -- 6.91113 6.93102 6.95647 6.97423 7.02607 Alpha virt. eigenvalues -- 7.04358 7.05714 7.06511 7.09627 7.10390 Alpha virt. eigenvalues -- 7.13727 7.14921 7.19139 7.23320 7.25123 Alpha virt. eigenvalues -- 7.27180 7.34348 7.36721 7.41808 7.49081 Alpha virt. eigenvalues -- 7.55535 7.60632 7.62046 7.73518 7.82551 Alpha virt. eigenvalues -- 7.86641 7.98469 8.05842 8.23223 8.36888 Alpha virt. eigenvalues -- 8.46471 14.42101 15.08387 15.26088 15.62401 Alpha virt. eigenvalues -- 17.29294 17.71767 18.25706 18.57828 19.08529 Beta occ. eigenvalues -- -19.32439 -19.32195 -19.31854 -19.29585 -10.35949 Beta occ. eigenvalues -- -10.35835 -10.30458 -10.29305 -10.28835 -1.25081 Beta occ. eigenvalues -- -1.23507 -1.03706 -0.97672 -0.89822 -0.84673 Beta occ. eigenvalues -- -0.79344 -0.71236 -0.69131 -0.64970 -0.59987 Beta occ. eigenvalues -- -0.58598 -0.57922 -0.55885 -0.53580 -0.51901 Beta occ. eigenvalues -- -0.50439 -0.49210 -0.48526 -0.48033 -0.45895 Beta occ. eigenvalues -- -0.44876 -0.43081 -0.40430 -0.39847 -0.36601 Beta occ. eigenvalues -- -0.33294 Beta virt. eigenvalues -- -0.04082 0.02521 0.03469 0.03521 0.04417 Beta virt. eigenvalues -- 0.05363 0.05533 0.05633 0.06411 0.06912 Beta virt. eigenvalues -- 0.07930 0.08330 0.09425 0.10018 0.10799 Beta virt. eigenvalues -- 0.11214 0.11594 0.11951 0.12487 0.12801 Beta virt. eigenvalues -- 0.13247 0.13512 0.14344 0.14569 0.14879 Beta virt. eigenvalues -- 0.15309 0.15445 0.15895 0.16337 0.17039 Beta virt. eigenvalues -- 0.17704 0.18216 0.19071 0.19977 0.20331 Beta virt. eigenvalues -- 0.20635 0.21130 0.22417 0.22434 0.23543 Beta virt. eigenvalues -- 0.23739 0.24210 0.24429 0.24893 0.25232 Beta virt. eigenvalues -- 0.25807 0.26416 0.26885 0.27111 0.27675 Beta virt. eigenvalues -- 0.28229 0.28389 0.29268 0.29900 0.30203 Beta virt. eigenvalues -- 0.30482 0.31393 0.31754 0.32114 0.32297 Beta virt. eigenvalues -- 0.33319 0.34436 0.35137 0.35929 0.36022 Beta virt. eigenvalues -- 0.36208 0.36715 0.37183 0.37599 0.37936 Beta virt. eigenvalues -- 0.38327 0.39093 0.39506 0.39640 0.40010 Beta virt. eigenvalues -- 0.40764 0.40849 0.41358 0.41966 0.42274 Beta virt. eigenvalues -- 0.42990 0.43145 0.43819 0.44029 0.44952 Beta virt. eigenvalues -- 0.45213 0.45373 0.45852 0.46133 0.47181 Beta virt. eigenvalues -- 0.47558 0.48439 0.48865 0.49334 0.49589 Beta virt. eigenvalues -- 0.50469 0.50649 0.50978 0.52405 0.52608 Beta virt. eigenvalues -- 0.53310 0.53977 0.54869 0.55176 0.55806 Beta virt. eigenvalues -- 0.56213 0.56807 0.57035 0.57775 0.58536 Beta virt. eigenvalues -- 0.58621 0.59427 0.60275 0.60620 0.61197 Beta virt. eigenvalues -- 0.61655 0.62498 0.62905 0.63437 0.64062 Beta virt. eigenvalues -- 0.64533 0.64756 0.66521 0.67668 0.68239 Beta virt. eigenvalues -- 0.69500 0.69618 0.70626 0.72242 0.72806 Beta virt. eigenvalues -- 0.73315 0.73685 0.74643 0.75803 0.76138 Beta virt. eigenvalues -- 0.77229 0.77399 0.78645 0.79355 0.79812 Beta virt. eigenvalues -- 0.80683 0.80801 0.81313 0.82236 0.82454 Beta virt. eigenvalues -- 0.83616 0.84449 0.84716 0.85410 0.85946 Beta virt. eigenvalues -- 0.86320 0.86895 0.88301 0.88407 0.89520 Beta virt. eigenvalues -- 0.90146 0.90559 0.91476 0.91594 0.91898 Beta virt. eigenvalues -- 0.92388 0.93400 0.94127 0.94526 0.95167 Beta virt. eigenvalues -- 0.95900 0.96552 0.96997 0.97819 0.99114 Beta virt. eigenvalues -- 0.99227 1.00098 1.00855 1.01569 1.01632 Beta virt. eigenvalues -- 1.02022 1.02859 1.03116 1.03742 1.04186 Beta virt. eigenvalues -- 1.04942 1.05908 1.07160 1.07331 1.07915 Beta virt. eigenvalues -- 1.08409 1.09403 1.09997 1.10831 1.11481 Beta virt. eigenvalues -- 1.12726 1.13643 1.13742 1.14020 1.14792 Beta virt. eigenvalues -- 1.15626 1.16431 1.17070 1.17280 1.17825 Beta virt. eigenvalues -- 1.18960 1.19879 1.20578 1.20993 1.21913 Beta virt. eigenvalues -- 1.22485 1.23473 1.24247 1.25111 1.26122 Beta virt. eigenvalues -- 1.26496 1.27619 1.28527 1.29413 1.29535 Beta virt. eigenvalues -- 1.31204 1.31270 1.32490 1.34113 1.34855 Beta virt. eigenvalues -- 1.35098 1.35656 1.37371 1.37527 1.39002 Beta virt. eigenvalues -- 1.39524 1.40614 1.40733 1.41622 1.42658 Beta virt. eigenvalues -- 1.42879 1.43807 1.44691 1.45514 1.46405 Beta virt. eigenvalues -- 1.46952 1.47820 1.48700 1.49975 1.51228 Beta virt. eigenvalues -- 1.51429 1.52056 1.52905 1.53706 1.54180 Beta virt. eigenvalues -- 1.54593 1.55109 1.55461 1.56260 1.57185 Beta virt. eigenvalues -- 1.57944 1.59080 1.59755 1.60126 1.60852 Beta virt. eigenvalues -- 1.61408 1.61951 1.63104 1.63472 1.64376 Beta virt. eigenvalues -- 1.64868 1.65215 1.66456 1.67001 1.68760 Beta virt. eigenvalues -- 1.69450 1.69575 1.70881 1.71211 1.72269 Beta virt. eigenvalues -- 1.73662 1.73964 1.74665 1.75028 1.75822 Beta virt. eigenvalues -- 1.76620 1.77392 1.77898 1.79166 1.79736 Beta virt. eigenvalues -- 1.81297 1.81762 1.83461 1.84269 1.84779 Beta virt. eigenvalues -- 1.85235 1.86329 1.87660 1.88223 1.88850 Beta virt. eigenvalues -- 1.91287 1.91505 1.92511 1.92842 1.95889 Beta virt. eigenvalues -- 1.96405 1.97408 1.97576 1.98565 1.99610 Beta virt. eigenvalues -- 2.00635 2.02516 2.02988 2.04544 2.06581 Beta virt. eigenvalues -- 2.07993 2.09069 2.09764 2.10797 2.11828 Beta virt. eigenvalues -- 2.12122 2.12766 2.12924 2.14094 2.15524 Beta virt. eigenvalues -- 2.16027 2.16440 2.18190 2.18852 2.20022 Beta virt. eigenvalues -- 2.22559 2.22996 2.25233 2.25770 2.27723 Beta virt. eigenvalues -- 2.28361 2.29903 2.30554 2.31991 2.33430 Beta virt. eigenvalues -- 2.34448 2.35130 2.36563 2.37439 2.39554 Beta virt. eigenvalues -- 2.40551 2.41576 2.42548 2.44116 2.44873 Beta virt. eigenvalues -- 2.45636 2.47143 2.48586 2.51180 2.52548 Beta virt. eigenvalues -- 2.54429 2.54964 2.57549 2.58476 2.60459 Beta virt. eigenvalues -- 2.62284 2.63410 2.64185 2.66351 2.67619 Beta virt. eigenvalues -- 2.69769 2.70863 2.71688 2.72847 2.76147 Beta virt. eigenvalues -- 2.77438 2.79291 2.81031 2.82042 2.84159 Beta virt. eigenvalues -- 2.85847 2.87846 2.89093 2.90311 2.91770 Beta virt. eigenvalues -- 2.93551 2.94464 2.98492 2.99868 3.01674 Beta virt. eigenvalues -- 3.02923 3.03756 3.06791 3.07994 3.13537 Beta virt. eigenvalues -- 3.14491 3.15530 3.16913 3.18665 3.20804 Beta virt. eigenvalues -- 3.21772 3.23715 3.24747 3.27663 3.28331 Beta virt. eigenvalues -- 3.30517 3.31606 3.33347 3.35596 3.36655 Beta virt. eigenvalues -- 3.37811 3.39683 3.41002 3.41477 3.42084 Beta virt. eigenvalues -- 3.43566 3.44585 3.46718 3.48100 3.48554 Beta virt. eigenvalues -- 3.49253 3.50975 3.51670 3.51957 3.54034 Beta virt. eigenvalues -- 3.54568 3.56321 3.58262 3.58535 3.59630 Beta virt. eigenvalues -- 3.62785 3.63161 3.65450 3.65866 3.66963 Beta virt. eigenvalues -- 3.67829 3.68973 3.70882 3.72264 3.74236 Beta virt. eigenvalues -- 3.75201 3.76471 3.77566 3.78538 3.79633 Beta virt. eigenvalues -- 3.80739 3.82784 3.83554 3.84459 3.86908 Beta virt. eigenvalues -- 3.88160 3.91883 3.92176 3.93376 3.94886 Beta virt. eigenvalues -- 3.95563 3.96236 3.97665 3.98737 3.99591 Beta virt. eigenvalues -- 4.02108 4.02565 4.05151 4.05850 4.06872 Beta virt. eigenvalues -- 4.07953 4.08328 4.10444 4.10872 4.11865 Beta virt. eigenvalues -- 4.12806 4.14339 4.15398 4.18572 4.19550 Beta virt. eigenvalues -- 4.19845 4.23135 4.24285 4.24976 4.25777 Beta virt. eigenvalues -- 4.26571 4.27147 4.29843 4.31035 4.33062 Beta virt. eigenvalues -- 4.34048 4.36480 4.37976 4.39434 4.40910 Beta virt. eigenvalues -- 4.42394 4.43550 4.44963 4.46310 4.48798 Beta virt. eigenvalues -- 4.50358 4.51258 4.52246 4.54470 4.55745 Beta virt. eigenvalues -- 4.58473 4.59535 4.60503 4.62695 4.63164 Beta virt. eigenvalues -- 4.65058 4.66586 4.67178 4.68586 4.68892 Beta virt. eigenvalues -- 4.70005 4.73878 4.76042 4.76312 4.77188 Beta virt. eigenvalues -- 4.80673 4.83244 4.84429 4.86483 4.87724 Beta virt. eigenvalues -- 4.88488 4.92237 4.93720 4.94996 4.97432 Beta virt. eigenvalues -- 4.97633 4.99072 5.00101 5.00484 5.02088 Beta virt. eigenvalues -- 5.04600 5.06487 5.07870 5.10477 5.10958 Beta virt. eigenvalues -- 5.13064 5.13853 5.14480 5.16299 5.17432 Beta virt. eigenvalues -- 5.18211 5.19348 5.22373 5.24146 5.25893 Beta virt. eigenvalues -- 5.27041 5.27908 5.30370 5.31146 5.33502 Beta virt. eigenvalues -- 5.35595 5.37760 5.39109 5.40066 5.45133 Beta virt. eigenvalues -- 5.48814 5.49663 5.52916 5.54296 5.56351 Beta virt. eigenvalues -- 5.57761 5.61059 5.62556 5.66243 5.67262 Beta virt. eigenvalues -- 5.69233 5.75903 5.77520 5.81213 5.83744 Beta virt. eigenvalues -- 5.87459 5.90752 5.93013 5.95376 5.96306 Beta virt. eigenvalues -- 5.98022 6.00585 6.02988 6.08967 6.13854 Beta virt. eigenvalues -- 6.18688 6.23074 6.27980 6.30600 6.32096 Beta virt. eigenvalues -- 6.35720 6.40188 6.42675 6.45460 6.46213 Beta virt. eigenvalues -- 6.50072 6.51124 6.53980 6.56353 6.57169 Beta virt. eigenvalues -- 6.59233 6.63068 6.66133 6.66847 6.70039 Beta virt. eigenvalues -- 6.72668 6.75008 6.79274 6.81930 6.83251 Beta virt. eigenvalues -- 6.88209 6.91966 6.94329 6.95680 6.97639 Beta virt. eigenvalues -- 7.02782 7.05099 7.06138 7.07941 7.10535 Beta virt. eigenvalues -- 7.11412 7.13998 7.15403 7.20064 7.25351 Beta virt. eigenvalues -- 7.25556 7.27626 7.34537 7.37668 7.43053 Beta virt. eigenvalues -- 7.49771 7.56583 7.60927 7.63642 7.73552 Beta virt. eigenvalues -- 7.83073 7.87433 8.00754 8.07326 8.23239 Beta virt. eigenvalues -- 8.36913 8.46976 14.43454 15.08472 15.26315 Beta virt. eigenvalues -- 15.62413 17.29628 17.71846 18.25734 18.58588 Beta virt. eigenvalues -- 19.08554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.207400 0.381299 0.368804 0.466540 -0.329734 -0.128177 2 H 0.381299 0.411810 -0.015556 -0.009588 -0.025008 -0.000297 3 H 0.368804 -0.015556 0.372241 -0.009229 0.001010 0.002000 4 H 0.466540 -0.009588 -0.009229 0.434482 -0.073222 -0.040918 5 C -0.329734 -0.025008 0.001010 -0.073222 5.922045 0.351246 6 H -0.128177 -0.000297 0.002000 -0.040918 0.351246 0.603209 7 C 0.066890 -0.031067 0.023648 -0.011283 -0.433669 -0.102526 8 H -0.005733 0.006126 -0.015221 0.001562 0.048655 -0.015706 9 C -0.037848 0.000769 0.001147 -0.002347 0.165293 0.025241 10 H 0.005232 0.000127 0.001012 -0.001620 -0.027629 0.009888 11 H -0.001000 -0.001322 -0.000011 -0.000028 0.035204 0.012838 12 C -0.003079 0.001149 -0.002684 0.000826 -0.050305 -0.011156 13 H 0.001177 0.000127 0.000282 -0.000190 -0.016251 -0.001222 14 H 0.000071 0.000069 -0.000082 -0.000017 -0.004410 -0.006558 15 H -0.000664 -0.000092 -0.000485 0.000953 0.012782 0.011270 16 O 0.069584 0.012839 -0.004234 0.020549 -0.178615 -0.122048 17 O -0.011988 -0.002403 0.001211 -0.001646 -0.080828 0.031509 18 H 0.000549 -0.000422 -0.000230 -0.000275 0.006333 0.000846 19 O 0.033641 -0.012372 0.002512 0.013523 0.022210 -0.006318 20 O -0.006142 0.000478 -0.002724 -0.000384 -0.004069 0.000712 7 8 9 10 11 12 1 C 0.066890 -0.005733 -0.037848 0.005232 -0.001000 -0.003079 2 H -0.031067 0.006126 0.000769 0.000127 -0.001322 0.001149 3 H 0.023648 -0.015221 0.001147 0.001012 -0.000011 -0.002684 4 H -0.011283 0.001562 -0.002347 -0.001620 -0.000028 0.000826 5 C -0.433669 0.048655 0.165293 -0.027629 0.035204 -0.050305 6 H -0.102526 -0.015706 0.025241 0.009888 0.012838 -0.011156 7 C 6.668615 0.100081 -0.332492 0.006555 -0.348982 0.133947 8 H 0.100081 0.588293 -0.098962 0.002087 -0.021092 0.041098 9 C -0.332492 -0.098962 6.411436 0.171109 0.440918 -0.132280 10 H 0.006555 0.002087 0.171109 0.488465 -0.066658 -0.046601 11 H -0.348982 -0.021092 0.440918 -0.066658 0.792939 -0.116210 12 C 0.133947 0.041098 -0.132280 -0.046601 -0.116210 5.930024 13 H 0.017146 -0.010020 0.000108 0.006924 -0.007807 0.393890 14 H 0.046182 0.004477 -0.035956 -0.012154 -0.045580 0.464473 15 H -0.057633 -0.004572 0.011584 -0.021761 0.030363 0.318586 16 O 0.119113 0.005839 0.042446 0.021630 0.009188 0.009687 17 O 0.087913 -0.014433 -0.277938 0.024439 -0.028361 0.025465 18 H 0.003424 0.015637 -0.013611 -0.000942 0.007365 -0.000108 19 O -0.243284 -0.047463 0.025001 0.025378 0.051275 -0.014111 20 O -0.168261 0.029284 0.072897 -0.006885 -0.021326 -0.007878 13 14 15 16 17 18 1 C 0.001177 0.000071 -0.000664 0.069584 -0.011988 0.000549 2 H 0.000127 0.000069 -0.000092 0.012839 -0.002403 -0.000422 3 H 0.000282 -0.000082 -0.000485 -0.004234 0.001211 -0.000230 4 H -0.000190 -0.000017 0.000953 0.020549 -0.001646 -0.000275 5 C -0.016251 -0.004410 0.012782 -0.178615 -0.080828 0.006333 6 H -0.001222 -0.006558 0.011270 -0.122048 0.031509 0.000846 7 C 0.017146 0.046182 -0.057633 0.119113 0.087913 0.003424 8 H -0.010020 0.004477 -0.004572 0.005839 -0.014433 0.015637 9 C 0.000108 -0.035956 0.011584 0.042446 -0.277938 -0.013611 10 H 0.006924 -0.012154 -0.021761 0.021630 0.024439 -0.000942 11 H -0.007807 -0.045580 0.030363 0.009188 -0.028361 0.007365 12 C 0.393890 0.464473 0.318586 0.009687 0.025465 -0.000108 13 H 0.360833 0.009580 -0.016687 0.000835 0.000020 -0.000157 14 H 0.009580 0.407556 -0.025889 0.001792 -0.003528 -0.000195 15 H -0.016687 -0.025889 0.408036 -0.006633 0.026823 -0.000010 16 O 0.000835 0.001792 -0.006633 8.803340 -0.296257 -0.000081 17 O 0.000020 -0.003528 0.026823 -0.296257 9.046991 -0.000493 18 H -0.000157 -0.000195 -0.000010 -0.000081 -0.000493 0.662724 19 O 0.001536 -0.004986 0.003671 -0.030679 0.014605 0.009850 20 O -0.001838 0.000834 0.000315 -0.002319 0.000305 0.161770 19 20 1 C 0.033641 -0.006142 2 H -0.012372 0.000478 3 H 0.002512 -0.002724 4 H 0.013523 -0.000384 5 C 0.022210 -0.004069 6 H -0.006318 0.000712 7 C -0.243284 -0.168261 8 H -0.047463 0.029284 9 C 0.025001 0.072897 10 H 0.025378 -0.006885 11 H 0.051275 -0.021326 12 C -0.014111 -0.007878 13 H 0.001536 -0.001838 14 H -0.004986 0.000834 15 H 0.003671 0.000315 16 O -0.030679 -0.002319 17 O 0.014605 0.000305 18 H 0.009850 0.161770 19 O 8.869492 -0.181806 20 O -0.181806 8.426808 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022969 0.000612 -0.005904 0.007770 -0.042256 -0.001568 2 H 0.000612 0.000269 0.000317 -0.000050 -0.003891 0.000295 3 H -0.005904 0.000317 0.000411 -0.001253 0.008967 -0.000016 4 H 0.007770 -0.000050 -0.001253 0.002956 -0.014980 -0.000320 5 C -0.042256 -0.003891 0.008967 -0.014980 0.140526 -0.004278 6 H -0.001568 0.000295 -0.000016 -0.000320 -0.004278 0.001227 7 C 0.022249 0.003691 -0.004131 0.004504 -0.056197 0.008628 8 H -0.001660 -0.000345 0.000616 0.000108 -0.000176 -0.001089 9 C -0.018609 -0.002356 0.001852 -0.002435 0.067389 -0.005593 10 H 0.000564 0.000015 -0.000371 0.000296 -0.007019 -0.000134 11 H -0.001131 -0.000093 0.000064 -0.000148 0.003845 0.000082 12 C 0.000770 0.000101 0.000069 0.000066 -0.004821 0.000171 13 H -0.000043 0.000019 -0.000031 0.000007 -0.000388 0.000251 14 H 0.000068 0.000006 0.000017 -0.000009 -0.000031 0.000066 15 H 0.000020 -0.000023 0.000012 -0.000025 -0.000405 -0.000295 16 O 0.004708 -0.000280 -0.000508 0.003510 -0.017073 -0.002135 17 O 0.009190 0.001123 -0.000310 0.000251 -0.022101 0.002994 18 H -0.000136 0.000018 -0.000006 -0.000004 0.000392 0.000015 19 O 0.001094 -0.000015 0.000080 0.000126 -0.003988 -0.000225 20 O 0.000722 -0.000046 0.000001 0.000052 -0.002078 -0.000035 7 8 9 10 11 12 1 C 0.022249 -0.001660 -0.018609 0.000564 -0.001131 0.000770 2 H 0.003691 -0.000345 -0.002356 0.000015 -0.000093 0.000101 3 H -0.004131 0.000616 0.001852 -0.000371 0.000064 0.000069 4 H 0.004504 0.000108 -0.002435 0.000296 -0.000148 0.000066 5 C -0.056197 -0.000176 0.067389 -0.007019 0.003845 -0.004821 6 H 0.008628 -0.001089 -0.005593 -0.000134 0.000082 0.000171 7 C 0.023664 0.014098 -0.124460 0.007441 -0.001341 0.019114 8 H 0.014098 0.014811 -0.001894 -0.002361 0.002754 0.001421 9 C -0.124460 -0.001894 0.830982 -0.011155 0.042060 -0.037650 10 H 0.007441 -0.002361 -0.011155 -0.110143 0.012957 0.002073 11 H -0.001341 0.002754 0.042060 0.012957 -0.048528 0.002830 12 C 0.019114 0.001421 -0.037650 0.002073 0.002830 -0.001652 13 H 0.002158 0.000266 -0.003828 -0.001116 0.000535 0.008107 14 H -0.000172 -0.000043 -0.008269 0.002759 0.000364 0.005017 15 H 0.001729 -0.000049 0.002671 0.001885 -0.000997 -0.001723 16 O -0.015475 0.000484 0.039367 -0.004593 0.001252 -0.000427 17 O 0.050209 0.000645 -0.164603 -0.013487 -0.008145 0.006225 18 H -0.000560 0.000316 -0.000144 -0.000070 -0.000105 0.000110 19 O 0.003555 -0.000739 0.001050 -0.000413 0.000639 -0.001002 20 O 0.004148 -0.001665 -0.001985 0.000083 0.000526 -0.000147 13 14 15 16 17 18 1 C -0.000043 0.000068 0.000020 0.004708 0.009190 -0.000136 2 H 0.000019 0.000006 -0.000023 -0.000280 0.001123 0.000018 3 H -0.000031 0.000017 0.000012 -0.000508 -0.000310 -0.000006 4 H 0.000007 -0.000009 -0.000025 0.003510 0.000251 -0.000004 5 C -0.000388 -0.000031 -0.000405 -0.017073 -0.022101 0.000392 6 H 0.000251 0.000066 -0.000295 -0.002135 0.002994 0.000015 7 C 0.002158 -0.000172 0.001729 -0.015475 0.050209 -0.000560 8 H 0.000266 -0.000043 -0.000049 0.000484 0.000645 0.000316 9 C -0.003828 -0.008269 0.002671 0.039367 -0.164603 -0.000144 10 H -0.001116 0.002759 0.001885 -0.004593 -0.013487 -0.000070 11 H 0.000535 0.000364 -0.000997 0.001252 -0.008145 -0.000105 12 C 0.008107 0.005017 -0.001723 -0.000427 0.006225 0.000110 13 H 0.007633 0.001388 0.001012 -0.000318 0.001204 -0.000022 14 H 0.001388 -0.000562 0.001078 -0.000062 0.000588 0.000004 15 H 0.001012 0.001078 0.000582 0.000443 -0.000974 0.000010 16 O -0.000318 -0.000062 0.000443 0.105326 -0.045074 0.000037 17 O 0.001204 0.000588 -0.000974 -0.045074 0.571337 -0.000085 18 H -0.000022 0.000004 0.000010 0.000037 -0.000085 -0.000023 19 O -0.000001 0.000048 0.000037 0.001790 -0.000617 0.000200 20 O 0.000032 -0.000023 -0.000035 -0.000198 0.000635 0.000285 19 20 1 C 0.001094 0.000722 2 H -0.000015 -0.000046 3 H 0.000080 0.000001 4 H 0.000126 0.000052 5 C -0.003988 -0.002078 6 H -0.000225 -0.000035 7 C 0.003555 0.004148 8 H -0.000739 -0.001665 9 C 0.001050 -0.001985 10 H -0.000413 0.000083 11 H 0.000639 0.000526 12 C -0.001002 -0.000147 13 H -0.000001 0.000032 14 H 0.000048 -0.000023 15 H 0.000037 -0.000035 16 O 0.001790 -0.000198 17 O -0.000617 0.000635 18 H 0.000200 0.000285 19 O 0.000797 0.000385 20 O 0.000385 -0.000104 Mulliken charges and spin densities: 1 2 1 C -1.076822 -0.000573 2 H 0.283333 -0.000633 3 H 0.276592 -0.000124 4 H 0.212312 0.000423 5 C 0.658962 0.041436 6 H 0.386165 -0.001960 7 C 0.455683 -0.037150 8 H 0.390063 0.025497 9 C -0.436515 0.602389 10 H 0.421403 -0.122789 11 H 0.278286 0.007418 12 C -0.934734 -0.001347 13 H 0.261716 0.016866 14 H 0.204320 0.002234 15 H 0.310041 0.004951 16 O -0.475979 0.070772 17 O -0.541408 0.389004 18 H 0.148027 0.000230 19 O -0.531675 0.002802 20 O -0.289770 0.000553 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.304585 -0.000906 5 C 1.045126 0.039476 7 C 0.845746 -0.011652 9 C -0.158229 0.609807 12 C -0.158658 0.022704 16 O -0.475979 0.070772 17 O -0.120005 0.266215 19 O -0.531675 0.002802 20 O -0.141742 0.000783 APT charges: 1 1 C 0.033679 2 H 0.024504 3 H 0.001039 4 H 0.000129 5 C 0.418902 6 H -0.045055 7 C 0.245947 8 H -0.027759 9 C 0.263571 10 H -0.165403 11 H -0.007382 12 C -0.014949 13 H -0.014616 14 H 0.005269 15 H 0.006440 16 O -0.420017 17 O 0.042506 18 H 0.251612 19 O -0.304105 20 O -0.294312 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059351 5 C 0.373847 7 C 0.218188 9 C 0.256188 12 C -0.017855 16 O -0.420017 17 O -0.122897 19 O -0.304105 20 O -0.042700 Electronic spatial extent (au): = 1292.4717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8306 Y= -1.5270 Z= 3.4924 Tot= 4.2285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5421 YY= -50.8306 ZZ= -56.2446 XY= 2.5923 XZ= -1.9817 YZ= -0.8561 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3364 YY= 3.3752 ZZ= -2.0388 XY= 2.5923 XZ= -1.9817 YZ= -0.8561 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5627 YYY= -27.6405 ZZZ= -4.3757 XYY= 18.5777 XXY= -10.3610 XXZ= 5.5388 XZZ= 1.4730 YZZ= -2.0689 YYZ= 3.1659 XYZ= -6.2450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -722.4674 YYYY= -600.6788 ZZZZ= -230.7409 XXXY= -26.0658 XXXZ= -1.8585 YYYX= -52.9711 YYYZ= -2.7569 ZZZX= -0.2792 ZZZY= -1.4319 XXYY= -207.4845 XXZZ= -162.7896 YYZZ= -153.8280 XXYZ= -3.3220 YYXZ= 1.0147 ZZXY= -3.4921 N-N= 5.142339134017D+02 E-N=-2.195537902910D+03 KE= 4.949819470757D+02 Exact polarizability: 103.585 2.746 89.259 3.344 -1.828 73.947 Approx polarizability: 105.252 -0.932 92.132 4.720 -3.028 84.201 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00070 -0.78511 -0.28015 -0.26188 2 H(1) 0.00004 0.17556 0.06265 0.05856 3 H(1) -0.00018 -0.80398 -0.28688 -0.26818 4 H(1) 0.00022 0.97681 0.34855 0.32583 5 C(13) 0.00080 0.89712 0.32011 0.29925 6 H(1) 0.00023 1.04455 0.37272 0.34842 7 C(13) 0.00094 1.06230 0.37906 0.35435 8 H(1) 0.01418 63.39710 22.62166 21.14700 9 C(13) 0.07318 82.26522 29.35428 27.44072 10 H(1) -0.02272 -101.55712 -36.23811 -33.87581 11 H(1) -0.00214 -9.54448 -3.40571 -3.18370 12 C(13) -0.00869 -9.76724 -3.48519 -3.25800 13 H(1) 0.01564 69.89054 24.93868 23.31297 14 H(1) 0.00214 9.56647 3.41355 3.19103 15 H(1) 0.00357 15.97279 5.69949 5.32795 16 O(17) 0.02042 -12.38024 -4.41758 -4.12961 17 O(17) 0.03790 -22.97218 -8.19705 -7.66270 18 H(1) 0.00005 0.24109 0.08603 0.08042 19 O(17) -0.00023 0.13754 0.04908 0.04588 20 O(17) -0.00084 0.51090 0.18230 0.17042 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001177 0.002632 -0.001454 2 Atom -0.001015 0.003545 -0.002530 3 Atom -0.000692 0.001153 -0.000461 4 Atom 0.000480 0.000410 -0.000890 5 Atom 0.043654 -0.019245 -0.024409 6 Atom -0.001368 -0.005276 0.006645 7 Atom 0.004514 0.006917 -0.011431 8 Atom -0.005748 0.001722 0.004025 9 Atom 0.268780 -0.112517 -0.156263 10 Atom 0.171791 -0.085104 -0.086687 11 Atom 0.007961 -0.034339 0.026378 12 Atom 0.004037 -0.008202 0.004165 13 Atom 0.001278 -0.002959 0.001681 14 Atom -0.000534 0.006313 -0.005779 15 Atom -0.005841 -0.002319 0.008159 16 Atom 0.394436 -0.232002 -0.162434 17 Atom 1.626764 -0.708810 -0.917954 18 Atom -0.001157 0.003127 -0.001970 19 Atom -0.001343 0.011964 -0.010621 20 Atom 0.001321 0.003011 -0.004332 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003071 -0.001384 -0.003892 2 Atom 0.002271 -0.000026 -0.000914 3 Atom 0.001589 -0.000940 -0.002561 4 Atom 0.002484 -0.001630 -0.002147 5 Atom -0.010075 0.008417 -0.010380 6 Atom 0.000741 -0.004463 -0.002619 7 Atom -0.013037 0.010990 -0.013452 8 Atom 0.000372 0.000296 -0.006460 9 Atom -0.378017 0.341706 -0.211300 10 Atom -0.080909 0.082797 -0.030511 11 Atom -0.020290 -0.026461 0.000590 12 Atom 0.003325 0.016661 0.006995 13 Atom 0.000957 0.007509 0.002595 14 Atom 0.007466 0.003259 0.004542 15 Atom -0.000724 0.000626 0.007920 16 Atom -0.128242 -0.133262 0.013094 17 Atom -0.723209 0.118767 -0.024656 18 Atom -0.001876 0.000110 -0.000142 19 Atom 0.005788 -0.000286 0.007666 20 Atom 0.001261 -0.001779 -0.000121 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0039 -0.526 -0.188 -0.175 -0.2615 0.5808 0.7709 1 C(13) Bbb -0.0025 -0.340 -0.121 -0.114 0.8775 -0.1896 0.4406 Bcc 0.0065 0.866 0.309 0.289 0.4021 0.7916 -0.4600 Baa -0.0028 -1.473 -0.526 -0.492 -0.3010 0.2420 0.9224 2 H(1) Bbb -0.0018 -0.973 -0.347 -0.325 0.8774 -0.3086 0.3673 Bcc 0.0046 2.447 0.873 0.816 0.3735 0.9199 -0.1194 Baa -0.0024 -1.265 -0.451 -0.422 -0.1698 0.6283 0.7592 3 H(1) Bbb -0.0014 -0.755 -0.269 -0.252 0.9093 -0.1972 0.3665 Bcc 0.0038 2.020 0.721 0.674 0.3800 0.7526 -0.5378 Baa -0.0025 -1.340 -0.478 -0.447 -0.1611 0.6698 0.7249 4 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 0.7734 -0.3706 0.5143 Bcc 0.0043 2.297 0.820 0.766 0.6131 0.6435 -0.4583 Baa -0.0325 -4.365 -1.557 -1.456 -0.0063 0.6128 0.7902 5 C(13) Bbb -0.0141 -1.894 -0.676 -0.632 0.2215 0.7714 -0.5965 Bcc 0.0466 6.258 2.233 2.088 0.9751 -0.1713 0.1405 Baa -0.0058 -3.115 -1.112 -1.039 0.0660 0.9716 0.2274 6 H(1) Bbb -0.0033 -1.761 -0.628 -0.587 0.9162 -0.1493 0.3719 Bcc 0.0091 4.876 1.740 1.627 -0.3952 -0.1838 0.9000 Baa -0.0194 -2.601 -0.928 -0.868 -0.2252 0.3529 0.9082 7 C(13) Bbb -0.0073 -0.982 -0.350 -0.328 0.7639 0.6425 -0.0603 Bcc 0.0267 3.583 1.279 1.195 -0.6048 0.6802 -0.4142 Baa -0.0059 -3.122 -1.114 -1.041 0.9768 -0.1648 -0.1371 8 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 0.2144 0.7487 0.6273 Bcc 0.0094 5.034 1.796 1.679 -0.0008 -0.6421 0.7666 Baa -0.3469 -46.550 -16.610 -15.527 -0.1261 0.5443 0.8294 9 C(13) Bbb -0.3449 -46.286 -16.516 -15.439 0.6262 0.6921 -0.3590 Bcc 0.6918 92.836 33.126 30.967 0.7694 -0.4741 0.4281 Baa -0.1165 -62.177 -22.186 -20.740 -0.0407 0.6400 0.7673 10 H(1) Bbb -0.1039 -55.410 -19.772 -18.483 0.3849 0.7187 -0.5791 Bcc 0.2204 117.587 41.958 39.223 0.9221 -0.2717 0.2756 Baa -0.0439 -23.447 -8.366 -7.821 0.4265 0.8915 0.1530 11 H(1) Bbb -0.0032 -1.701 -0.607 -0.567 0.6703 -0.4251 0.6083 Bcc 0.0471 25.148 8.973 8.388 -0.6073 0.1569 0.7788 Baa -0.0141 -1.891 -0.675 -0.631 -0.5311 -0.5068 0.6790 12 C(13) Bbb -0.0084 -1.130 -0.403 -0.377 -0.5132 0.8301 0.2181 Bcc 0.0225 3.021 1.078 1.008 0.6742 0.2327 0.7010 Baa -0.0064 -3.438 -1.227 -1.147 -0.6326 -0.3433 0.6943 13 H(1) Bbb -0.0031 -1.634 -0.583 -0.545 -0.3832 0.9177 0.1046 Bcc 0.0095 5.072 1.810 1.692 0.6731 0.1999 0.7121 Baa -0.0075 -3.998 -1.427 -1.334 -0.2609 -0.1714 0.9500 14 H(1) Bbb -0.0053 -2.822 -1.007 -0.941 0.8127 -0.5701 0.1203 Bcc 0.0128 6.820 2.434 2.275 0.5210 0.8035 0.2881 Baa -0.0072 -3.848 -1.373 -1.284 0.5634 0.7249 -0.3964 15 H(1) Bbb -0.0052 -2.778 -0.991 -0.926 0.8261 -0.5009 0.2582 Bcc 0.0124 6.626 2.364 2.210 0.0114 0.4729 0.8810 Baa -0.2596 18.783 6.702 6.265 0.2242 0.9581 0.1785 16 O(17) Bbb -0.1892 13.688 4.884 4.566 0.1712 -0.2190 0.9606 Bcc 0.4487 -32.471 -11.587 -10.831 0.9594 -0.1848 -0.2131 Baa -0.9287 67.202 23.979 22.416 -0.1804 -0.4980 0.8482 17 O(17) Bbb -0.9091 65.785 23.474 21.944 0.2100 0.8230 0.5278 Bcc 1.8379 -132.988 -47.453 -44.360 0.9609 -0.2733 0.0439 Baa -0.0020 -1.065 -0.380 -0.355 -0.3540 -0.1040 0.9294 18 H(1) Bbb -0.0018 -0.983 -0.351 -0.328 0.8664 0.3376 0.3678 Bcc 0.0038 2.048 0.731 0.683 -0.3521 0.9355 -0.0295 Baa -0.0133 0.965 0.344 0.322 0.1778 -0.3224 0.9297 19 O(17) Bbb -0.0027 0.196 0.070 0.065 0.9369 -0.2336 -0.2602 Bcc 0.0160 -1.161 -0.414 -0.387 0.3011 0.9173 0.2605 Baa -0.0049 0.351 0.125 0.117 0.2825 -0.0305 0.9588 20 O(17) Bbb 0.0010 -0.076 -0.027 -0.025 0.8064 -0.5337 -0.2546 Bcc 0.0038 -0.275 -0.098 -0.092 0.5194 0.8451 -0.1262 --------------------------------------------------------------------------------- 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 ----1862.1934 -10.2747 -4.4708 -0.0007 -0.0003 0.0004 Low frequencies --- 4.1818 68.5755 110.3710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3971533 24.5234781 64.2254120 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 -- -1862.1931 68.5707 110.3702 Red. masses -- 1.1046 3.6791 4.8277 Frc consts -- 2.2569 0.0102 0.0346 IR Inten -- 776.3166 0.8182 3.2350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.09 0.17 0.12 -0.04 -0.03 2 1 0.00 0.00 0.00 0.00 0.00 0.25 0.04 0.03 -0.10 3 1 0.00 0.00 0.00 -0.01 0.19 0.23 0.23 -0.12 -0.12 4 1 0.00 -0.01 0.00 0.02 0.14 0.14 0.14 -0.08 0.11 5 6 0.00 0.00 0.01 0.05 0.04 0.04 0.07 0.00 0.00 6 1 0.01 0.00 -0.01 0.08 0.11 -0.02 0.10 -0.05 0.06 7 6 0.01 0.00 0.00 0.04 -0.02 0.01 0.06 0.02 -0.11 8 1 -0.01 -0.01 0.00 0.05 -0.11 -0.01 0.11 -0.06 -0.15 9 6 -0.05 0.03 -0.04 0.06 -0.01 0.09 0.02 0.06 -0.05 10 1 0.93 -0.25 0.23 0.10 -0.09 -0.08 0.00 0.02 -0.06 11 1 0.07 -0.06 0.08 0.22 0.02 0.21 0.09 0.11 -0.01 12 6 0.01 0.00 0.01 -0.19 0.05 0.15 -0.15 0.11 -0.02 13 1 0.00 0.01 0.01 -0.28 0.12 0.33 -0.19 0.18 0.09 14 1 0.00 0.00 0.00 -0.15 0.05 0.17 -0.16 0.12 -0.01 15 1 0.00 0.01 0.00 -0.35 0.04 -0.02 -0.25 0.08 -0.12 16 8 0.01 0.02 -0.01 0.05 -0.06 0.00 -0.03 0.06 0.07 17 8 -0.04 -0.02 0.00 0.10 -0.09 -0.15 -0.02 0.05 0.08 18 1 0.00 0.00 0.00 -0.08 -0.06 -0.24 -0.42 -0.37 0.05 19 8 0.00 0.00 0.00 -0.04 0.04 -0.08 0.03 0.08 -0.19 20 8 0.00 0.00 0.00 -0.06 -0.03 -0.17 -0.05 -0.29 0.22 4 5 6 A A A Frequencies -- 148.6543 184.9298 192.8314 Red. masses -- 2.7462 1.1290 2.1837 Frc consts -- 0.0358 0.0227 0.0478 IR Inten -- 0.6094 15.3576 41.5068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.11 0.00 -0.01 0.01 0.09 -0.08 -0.05 2 1 0.09 -0.09 0.22 0.02 -0.03 0.02 0.21 -0.06 -0.07 3 1 0.01 0.18 0.20 0.00 0.01 0.02 0.09 -0.06 -0.04 4 1 0.01 0.01 0.03 0.00 -0.03 0.00 0.06 -0.20 -0.10 5 6 -0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.01 6 1 -0.01 0.07 -0.09 -0.01 -0.01 0.00 -0.11 -0.02 0.00 7 6 -0.01 0.04 -0.04 -0.02 0.00 0.00 0.00 0.07 0.05 8 1 -0.01 -0.02 -0.06 -0.01 -0.02 -0.01 -0.01 0.05 0.05 9 6 -0.04 0.08 0.03 0.00 0.00 0.00 0.01 0.06 0.05 10 1 -0.09 0.09 0.10 -0.01 0.00 0.00 -0.01 0.04 0.05 11 1 -0.13 0.15 -0.07 -0.01 -0.03 0.00 -0.02 0.03 0.03 12 6 0.15 -0.10 0.11 0.05 -0.02 -0.01 0.09 0.06 0.02 13 1 0.32 -0.19 -0.20 -0.29 -0.25 0.33 -0.02 -0.03 0.11 14 1 -0.01 0.02 0.24 0.55 -0.22 -0.05 0.28 -0.03 -0.03 15 1 0.33 -0.30 0.38 -0.09 0.39 -0.29 0.08 0.25 -0.06 16 8 -0.01 -0.08 -0.07 -0.02 -0.01 0.00 0.04 -0.05 -0.03 17 8 -0.10 -0.05 -0.08 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 18 1 -0.17 -0.11 -0.14 -0.05 -0.13 -0.33 -0.07 0.29 0.72 19 8 0.01 0.10 -0.12 0.00 0.03 -0.03 -0.07 0.07 0.03 20 8 -0.01 -0.01 0.09 0.01 0.04 0.04 -0.12 -0.08 -0.08 7 8 9 A A A Frequencies -- 196.7882 204.2484 263.1175 Red. masses -- 1.4912 1.1020 3.0034 Frc consts -- 0.0340 0.0271 0.1225 IR Inten -- 41.6632 4.4270 8.5851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.06 0.01 0.01 0.01 0.23 -0.04 -0.01 2 1 0.07 -0.08 0.19 -0.43 0.24 -0.22 0.44 -0.09 0.06 3 1 -0.14 0.20 0.19 0.37 -0.29 -0.31 0.28 0.13 0.05 4 1 -0.05 0.09 -0.10 0.11 0.06 0.55 0.17 -0.25 -0.08 5 6 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 0.07 -0.03 6 1 0.07 0.02 -0.03 0.03 0.02 0.00 -0.01 0.05 -0.02 7 6 0.00 -0.02 -0.07 0.00 0.01 -0.02 0.00 0.06 -0.04 8 1 0.00 -0.01 -0.07 -0.01 0.02 -0.01 0.01 0.19 -0.01 9 6 -0.01 -0.01 -0.04 0.00 0.01 -0.01 -0.01 0.02 -0.11 10 1 -0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.03 0.06 -0.08 11 1 0.00 0.03 -0.04 0.00 0.02 -0.01 0.02 0.07 -0.09 12 6 -0.04 -0.07 0.03 0.00 -0.04 0.03 -0.08 -0.14 0.07 13 1 -0.17 -0.18 0.15 -0.04 -0.10 0.06 -0.16 -0.27 0.10 14 1 0.14 -0.10 0.09 0.06 -0.04 0.08 -0.01 -0.05 0.29 15 1 -0.12 0.01 -0.08 -0.01 -0.03 0.01 -0.15 -0.26 0.04 16 8 -0.03 0.03 0.00 -0.02 0.00 0.00 -0.03 0.07 -0.01 17 8 -0.03 0.03 0.03 -0.01 -0.01 -0.05 -0.03 0.07 -0.05 18 1 0.17 0.33 0.71 0.05 0.10 0.19 0.03 -0.12 -0.27 19 8 0.06 -0.04 -0.05 0.01 -0.01 0.00 -0.06 -0.09 0.16 20 8 0.06 -0.01 -0.01 0.01 0.02 0.01 -0.04 0.00 0.00 10 11 12 A A A Frequencies -- 268.7003 322.3574 384.5285 Red. masses -- 4.7918 4.2593 3.9020 Frc consts -- 0.2038 0.2608 0.3399 IR Inten -- 3.2498 0.9802 1.2946 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.07 0.11 -0.07 0.14 -0.05 0.06 -0.10 2 1 0.33 -0.04 -0.09 0.03 -0.18 0.23 -0.02 0.21 -0.22 3 1 -0.03 -0.07 -0.01 0.39 0.10 0.10 -0.31 -0.17 -0.10 4 1 0.00 -0.27 -0.25 0.12 -0.22 0.38 -0.05 0.22 -0.29 5 6 -0.04 0.02 0.11 -0.07 -0.02 -0.09 0.12 0.01 0.14 6 1 0.01 -0.09 0.23 -0.13 0.03 -0.16 0.06 0.02 0.12 7 6 -0.06 -0.01 -0.01 -0.11 -0.03 -0.02 0.05 0.05 -0.02 8 1 -0.06 -0.12 -0.03 -0.15 -0.11 -0.03 0.28 0.07 -0.10 9 6 0.07 -0.10 0.01 0.04 -0.12 0.00 -0.01 0.01 -0.17 10 1 0.14 -0.22 -0.15 0.12 -0.05 -0.02 -0.04 0.05 -0.12 11 1 0.17 -0.22 0.13 0.09 -0.21 0.07 -0.02 0.03 -0.18 12 6 0.03 -0.05 -0.02 -0.04 -0.03 -0.08 -0.08 -0.13 -0.04 13 1 0.14 0.03 -0.12 0.02 0.12 -0.06 -0.15 -0.24 -0.01 14 1 -0.12 -0.01 -0.04 -0.17 -0.02 -0.15 -0.04 -0.04 0.18 15 1 0.08 -0.15 0.06 -0.06 -0.06 -0.08 -0.16 -0.27 -0.07 16 8 -0.21 0.10 0.21 0.11 -0.01 -0.17 0.21 -0.12 0.07 17 8 0.16 -0.08 -0.19 0.13 0.04 0.18 -0.01 -0.07 0.04 18 1 0.00 0.23 0.27 -0.04 0.19 0.14 -0.09 0.12 0.10 19 8 -0.03 0.08 -0.12 -0.10 0.03 -0.09 -0.09 0.07 -0.02 20 8 -0.02 0.14 0.09 -0.09 0.17 0.09 -0.10 0.12 0.08 13 14 15 A A A Frequencies -- 466.9156 517.7321 534.7777 Red. masses -- 4.3235 4.7767 4.2478 Frc consts -- 0.5553 0.7544 0.7157 IR Inten -- 2.4976 9.4330 1.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 0.01 0.12 0.17 -0.10 -0.09 -0.16 0.07 2 1 -0.25 -0.13 0.08 0.14 0.22 -0.14 -0.22 -0.28 0.17 3 1 -0.15 0.00 0.05 0.01 0.09 -0.10 -0.14 -0.10 0.13 4 1 -0.08 0.11 0.04 0.11 0.23 -0.20 -0.06 0.00 0.09 5 6 -0.06 -0.06 -0.10 0.12 0.07 -0.07 0.06 -0.16 0.02 6 1 -0.11 -0.07 -0.10 0.23 0.13 -0.11 0.10 -0.26 0.13 7 6 0.04 0.17 -0.11 0.03 -0.11 -0.12 -0.01 -0.04 -0.16 8 1 -0.01 0.32 -0.05 -0.06 -0.22 -0.11 0.17 0.01 -0.22 9 6 0.25 0.10 -0.15 0.17 -0.04 0.10 -0.07 0.19 -0.04 10 1 0.10 -0.14 -0.20 -0.03 -0.05 0.15 0.02 0.17 0.03 11 1 0.44 0.01 0.03 0.25 0.06 0.14 -0.12 0.40 -0.14 12 6 0.05 0.02 0.05 0.08 0.12 0.08 0.05 0.14 0.07 13 1 -0.01 -0.01 0.11 0.13 0.34 0.16 0.04 0.02 0.00 14 1 0.02 0.16 0.32 -0.02 0.07 -0.10 0.13 0.12 0.10 15 1 -0.10 -0.23 -0.02 0.04 0.20 0.01 0.11 0.19 0.12 16 8 -0.17 -0.05 -0.02 -0.09 -0.07 0.01 0.08 0.06 0.05 17 8 0.09 -0.14 0.14 -0.16 -0.08 0.06 0.11 0.06 -0.09 18 1 -0.05 -0.02 -0.05 0.13 0.09 0.02 0.11 0.04 -0.01 19 8 0.00 0.06 0.10 -0.12 -0.20 -0.04 -0.10 -0.19 -0.01 20 8 -0.02 -0.01 -0.01 -0.07 0.11 0.07 -0.06 0.07 0.06 16 17 18 A A A Frequencies -- 639.2369 678.9759 775.1747 Red. masses -- 4.4827 3.5399 1.1921 Frc consts -- 1.0792 0.9615 0.4221 IR Inten -- 9.7017 7.2894 4.9688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.05 0.07 0.05 -0.05 0.02 0.01 0.00 2 1 -0.25 -0.28 0.16 -0.26 -0.18 0.13 -0.04 -0.01 0.01 3 1 -0.13 -0.07 0.12 -0.04 0.17 0.07 -0.03 0.00 0.01 4 1 -0.03 0.07 0.09 0.17 0.48 0.00 0.04 0.11 -0.02 5 6 0.08 -0.12 -0.03 0.21 -0.15 -0.20 0.05 -0.03 -0.01 6 1 0.04 -0.22 0.06 0.28 -0.23 -0.11 0.06 -0.05 0.01 7 6 0.12 -0.03 0.07 0.10 -0.05 0.06 -0.07 0.03 -0.02 8 1 0.10 -0.07 0.08 -0.02 -0.02 0.12 -0.04 0.07 -0.02 9 6 0.23 -0.12 -0.01 -0.13 -0.01 0.06 -0.06 0.02 0.01 10 1 -0.02 0.08 0.00 0.01 -0.10 0.12 -0.03 -0.03 -0.42 11 1 0.38 -0.29 0.15 -0.31 0.12 -0.12 0.47 -0.28 0.51 12 6 0.02 -0.03 -0.01 -0.04 -0.04 -0.04 -0.03 0.01 0.00 13 1 0.01 0.20 0.18 -0.03 -0.12 -0.11 0.04 -0.20 -0.24 14 1 -0.12 0.02 0.00 0.01 -0.10 -0.10 0.12 -0.07 -0.04 15 1 -0.17 -0.16 -0.17 0.05 0.05 0.04 0.19 0.14 0.19 16 8 0.04 0.07 -0.01 -0.12 0.02 0.01 0.02 -0.01 0.01 17 8 -0.24 0.18 -0.14 0.08 -0.03 0.01 -0.02 0.02 0.01 18 1 -0.07 0.05 0.03 -0.11 0.04 0.03 0.00 -0.01 -0.01 19 8 -0.01 0.09 0.03 0.00 0.11 0.08 0.00 0.00 0.01 20 8 -0.06 0.04 0.02 -0.10 0.04 0.01 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 870.1914 912.6119 937.7133 Red. masses -- 2.5312 1.8083 1.8626 Frc consts -- 1.1293 0.8873 0.9650 IR Inten -- 16.0373 0.8813 6.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 -0.01 0.06 -0.09 -0.08 0.00 -0.05 2 1 0.15 0.20 -0.13 -0.06 -0.24 0.17 0.05 -0.16 0.10 3 1 -0.11 -0.28 -0.04 0.31 0.47 -0.02 0.27 0.30 -0.05 4 1 -0.09 -0.20 -0.09 0.02 -0.04 0.20 -0.11 -0.31 0.18 5 6 0.00 0.03 0.07 -0.06 -0.01 -0.07 -0.08 0.05 -0.04 6 1 -0.02 0.23 -0.14 -0.16 -0.16 0.07 -0.05 0.01 0.01 7 6 0.19 -0.11 0.13 0.01 -0.07 0.14 0.16 0.00 -0.08 8 1 0.42 -0.22 0.01 0.01 -0.17 0.11 0.23 0.03 -0.10 9 6 -0.02 0.05 -0.04 0.01 0.04 -0.07 0.01 -0.01 0.05 10 1 -0.01 -0.14 -0.22 -0.04 -0.03 -0.17 -0.03 -0.02 0.04 11 1 0.15 0.08 0.09 0.00 -0.13 -0.04 0.19 0.32 0.12 12 6 -0.03 0.04 -0.01 0.02 0.08 -0.02 -0.07 -0.07 0.00 13 1 -0.06 -0.30 -0.21 -0.11 -0.21 -0.03 0.08 -0.02 -0.19 14 1 0.18 0.06 0.17 0.15 0.25 0.39 0.00 -0.27 -0.36 15 1 0.12 0.01 0.16 -0.03 -0.19 0.02 0.16 0.26 0.13 16 8 -0.12 0.00 -0.14 0.04 0.01 0.08 0.04 0.02 0.05 17 8 0.03 0.05 0.02 -0.02 -0.03 0.00 -0.02 -0.04 0.00 18 1 0.04 0.03 0.02 0.04 0.01 0.01 -0.01 0.01 0.00 19 8 0.00 -0.03 -0.03 -0.02 -0.03 -0.05 0.02 0.01 0.03 20 8 -0.04 0.03 0.02 0.01 0.00 0.01 -0.05 0.02 0.01 22 23 24 A A A Frequencies -- 993.4466 1034.9163 1054.8322 Red. masses -- 2.7460 2.5776 1.9578 Frc consts -- 1.5968 1.6266 1.2835 IR Inten -- 17.4318 2.0174 4.3119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.05 0.06 0.06 -0.05 0.05 -0.05 0.02 2 1 0.30 0.22 -0.10 -0.12 -0.07 0.05 -0.18 -0.04 -0.01 3 1 0.10 -0.12 -0.10 0.03 0.20 0.04 -0.20 -0.14 0.08 4 1 -0.17 -0.43 -0.03 0.13 0.29 0.05 0.10 0.26 -0.07 5 6 0.02 -0.01 -0.05 -0.06 -0.05 0.10 -0.02 0.05 -0.01 6 1 0.44 0.16 -0.12 -0.41 -0.21 0.18 -0.17 -0.01 0.03 7 6 -0.07 -0.13 -0.08 0.00 0.06 0.03 -0.03 0.05 0.03 8 1 -0.33 -0.02 0.05 0.41 0.15 -0.12 -0.33 -0.07 0.12 9 6 -0.01 -0.02 -0.05 -0.05 0.00 -0.02 0.11 0.05 0.08 10 1 -0.01 0.00 -0.09 0.01 0.02 -0.10 0.01 0.05 0.38 11 1 -0.03 -0.10 -0.05 -0.01 -0.18 0.06 0.08 0.29 0.01 12 6 0.03 0.07 0.01 0.05 -0.04 0.05 -0.09 -0.01 -0.11 13 1 -0.04 -0.03 0.05 0.09 0.29 0.21 -0.13 -0.40 -0.31 14 1 0.06 0.17 0.23 -0.16 -0.06 -0.14 0.16 -0.01 0.08 15 1 -0.01 -0.08 0.01 -0.09 0.04 -0.13 0.06 -0.12 0.09 16 8 0.04 0.01 0.04 -0.04 -0.04 -0.04 0.02 0.03 0.01 17 8 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.01 -0.03 -0.01 18 1 -0.07 0.01 -0.05 0.08 0.00 -0.07 0.09 -0.01 -0.05 19 8 0.20 0.04 0.07 0.18 -0.08 -0.04 0.09 -0.07 -0.04 20 8 -0.17 0.03 -0.01 -0.16 0.03 0.00 -0.08 0.01 0.00 25 26 27 A A A Frequencies -- 1074.8372 1103.7708 1111.6868 Red. masses -- 4.9612 2.6030 2.9509 Frc consts -- 3.3770 1.8684 2.1487 IR Inten -- 13.1208 14.7377 11.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.03 -0.10 -0.03 0.01 0.00 -0.13 0.00 2 1 -0.16 -0.12 0.04 0.14 -0.02 0.02 -0.31 -0.23 0.05 3 1 -0.19 -0.20 0.07 0.12 -0.02 -0.08 -0.22 -0.13 0.10 4 1 0.01 0.05 -0.02 -0.16 -0.36 0.05 0.05 0.16 -0.02 5 6 0.07 0.08 -0.02 0.10 0.05 -0.11 0.00 0.20 -0.12 6 1 0.05 0.15 -0.09 0.18 0.20 -0.23 -0.10 0.29 -0.21 7 6 0.06 0.09 0.06 0.03 0.13 0.07 0.07 0.07 0.01 8 1 0.11 0.07 0.03 0.02 0.06 0.05 -0.14 0.10 0.09 9 6 -0.09 -0.04 0.00 -0.05 0.14 0.12 -0.05 -0.15 -0.06 10 1 -0.27 -0.05 -0.48 0.02 0.10 -0.02 0.14 -0.19 -0.25 11 1 -0.22 -0.31 -0.04 0.03 -0.24 0.28 -0.27 -0.17 -0.24 12 6 0.05 0.00 0.05 0.05 -0.10 -0.10 -0.01 0.08 0.11 13 1 0.04 0.19 0.19 -0.06 0.10 0.19 0.05 0.02 -0.02 14 1 -0.09 0.04 0.02 -0.20 0.02 -0.03 0.07 0.00 0.02 15 1 -0.04 0.02 -0.04 -0.25 -0.31 -0.35 0.14 0.22 0.21 16 8 0.08 0.33 -0.08 -0.02 -0.07 0.06 0.00 -0.12 0.10 17 8 -0.09 -0.30 0.04 0.03 0.04 0.00 0.02 0.09 0.00 18 1 0.08 0.00 -0.02 0.13 -0.01 -0.02 0.04 0.00 -0.02 19 8 0.02 -0.06 -0.05 -0.01 -0.09 -0.06 0.02 -0.03 -0.04 20 8 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.03 0.01 0.00 28 29 30 A A A Frequencies -- 1136.1713 1167.9964 1199.4507 Red. masses -- 1.6072 2.1437 2.6374 Frc consts -- 1.2224 1.7231 2.2356 IR Inten -- 8.3104 14.3439 9.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.06 0.05 0.03 -0.07 -0.08 -0.13 2 1 -0.03 0.02 -0.02 0.25 0.14 -0.03 -0.16 -0.52 0.25 3 1 -0.06 -0.07 0.02 0.16 -0.01 -0.11 0.12 0.35 0.03 4 1 0.02 0.05 -0.04 -0.12 -0.24 0.00 0.00 -0.11 0.34 5 6 0.00 0.01 -0.03 0.08 -0.10 -0.04 0.18 0.14 0.17 6 1 -0.02 0.03 -0.05 0.07 -0.07 -0.06 0.34 0.21 0.14 7 6 -0.05 -0.08 0.11 -0.06 0.11 0.13 -0.11 -0.04 0.01 8 1 -0.32 -0.11 0.20 0.03 0.31 0.14 -0.06 -0.05 -0.01 9 6 0.03 0.11 -0.08 0.06 -0.05 -0.12 0.03 0.02 -0.03 10 1 0.04 -0.06 -0.44 -0.07 0.15 0.45 -0.02 0.05 0.18 11 1 0.16 0.52 -0.09 -0.01 -0.14 -0.16 0.04 0.06 -0.03 12 6 0.01 -0.09 0.04 -0.07 0.02 0.09 -0.02 -0.01 0.00 13 1 0.14 0.26 0.08 0.11 0.01 -0.18 0.01 0.01 -0.03 14 1 -0.14 -0.19 -0.29 0.09 -0.16 -0.16 0.01 -0.02 -0.02 15 1 -0.02 0.17 -0.08 0.17 0.32 0.25 0.03 0.05 0.03 16 8 0.01 0.00 0.02 -0.01 0.02 0.00 -0.06 -0.02 -0.10 17 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.02 18 1 0.00 0.00 0.00 0.08 -0.01 -0.01 -0.05 0.00 0.00 19 8 0.01 0.00 -0.02 0.00 -0.05 -0.07 0.03 0.01 0.01 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1209.2251 1279.8885 1320.3610 Red. masses -- 1.4715 1.4405 1.2376 Frc consts -- 1.2678 1.3903 1.2712 IR Inten -- 5.7627 13.0621 4.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 2 1 -0.14 -0.03 -0.02 -0.04 -0.01 -0.01 0.01 -0.01 0.00 3 1 -0.12 -0.08 0.05 0.01 -0.02 0.00 0.01 0.02 0.00 4 1 0.05 0.12 -0.06 0.01 0.04 -0.05 0.00 0.00 0.01 5 6 -0.04 0.06 -0.05 0.01 0.00 -0.06 0.00 0.00 0.02 6 1 -0.06 0.16 -0.15 -0.01 0.22 -0.27 0.06 -0.01 0.04 7 6 0.00 -0.09 0.02 -0.15 -0.03 0.04 0.03 -0.02 0.01 8 1 0.17 -0.05 -0.04 0.77 0.20 -0.26 -0.10 0.69 0.24 9 6 -0.06 0.04 -0.10 0.05 -0.02 0.05 -0.07 -0.09 0.00 10 1 -0.21 0.36 0.61 0.12 -0.07 -0.12 -0.05 -0.06 0.07 11 1 0.34 -0.20 0.28 -0.04 0.25 -0.09 0.28 0.47 0.17 12 6 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.05 0.02 -0.04 13 1 0.04 0.12 0.07 -0.02 -0.03 -0.02 -0.08 0.03 0.16 14 1 -0.06 0.01 -0.01 0.06 0.01 0.03 -0.02 0.14 0.17 15 1 -0.03 0.05 -0.06 0.01 -0.06 0.03 0.01 -0.08 -0.02 16 8 0.00 0.01 0.03 0.01 0.01 0.04 0.00 0.00 -0.01 17 8 0.03 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.01 0.01 -0.10 0.01 0.02 -0.05 0.01 0.00 19 8 0.00 0.02 0.02 0.02 0.01 0.01 -0.01 -0.01 -0.04 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1361.4201 1370.3873 1391.9000 Red. masses -- 1.4256 1.2552 1.2749 Frc consts -- 1.5568 1.3889 1.4552 IR Inten -- 3.0089 5.9411 3.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.05 0.03 -0.01 0.02 -0.01 -0.02 0.00 2 1 -0.02 0.01 -0.08 -0.12 0.04 -0.04 0.06 0.05 -0.05 3 1 0.04 0.24 0.09 -0.08 -0.03 0.05 0.06 0.06 0.00 4 1 0.11 0.26 0.05 0.00 -0.01 -0.08 0.01 0.09 -0.01 5 6 -0.11 -0.10 0.07 -0.08 0.07 -0.05 -0.02 -0.01 -0.01 6 1 0.47 0.53 -0.41 0.67 -0.34 0.51 0.24 0.00 0.03 7 6 0.04 0.00 0.00 -0.01 -0.02 0.04 -0.02 0.10 0.02 8 1 -0.09 0.18 0.10 0.20 0.20 0.01 0.07 -0.50 -0.16 9 6 0.03 0.04 0.01 0.02 0.04 0.01 -0.04 -0.08 -0.03 10 1 0.00 0.01 -0.03 0.03 -0.01 -0.01 -0.03 0.00 0.05 11 1 -0.10 -0.18 -0.04 -0.07 -0.14 -0.03 0.19 0.34 0.07 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.04 13 1 0.01 0.00 -0.04 0.02 0.00 -0.04 -0.06 0.16 0.20 14 1 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.11 0.19 15 1 0.01 0.04 0.02 -0.01 0.03 -0.01 0.15 0.06 0.11 16 8 0.01 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.17 -0.02 -0.02 0.08 -0.01 0.00 0.54 -0.06 -0.05 19 8 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.01 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 37 38 39 A A A Frequencies -- 1411.3446 1416.9672 1426.2999 Red. masses -- 1.2092 1.2952 1.3761 Frc consts -- 1.4191 1.5322 1.6494 IR Inten -- 83.4472 5.1334 18.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.03 0.05 -0.01 -0.07 -0.11 0.05 2 1 -0.06 -0.11 0.11 -0.11 -0.14 0.14 0.25 0.31 -0.29 3 1 -0.09 -0.13 -0.04 -0.16 -0.17 -0.03 0.39 0.33 0.05 4 1 -0.02 -0.14 0.02 -0.02 -0.21 0.04 0.02 0.44 -0.15 5 6 0.02 0.01 0.00 0.00 -0.01 0.01 0.05 0.05 -0.01 6 1 -0.21 -0.01 -0.02 -0.12 0.01 -0.04 -0.24 -0.12 0.10 7 6 -0.01 -0.07 -0.03 0.01 -0.03 -0.02 0.00 -0.06 -0.02 8 1 0.02 0.25 0.04 -0.03 0.14 0.04 -0.01 0.19 0.05 9 6 0.01 0.02 0.01 0.02 0.04 0.02 0.01 0.03 0.02 10 1 0.01 0.00 -0.01 0.04 0.03 -0.05 0.02 0.00 -0.02 11 1 -0.05 -0.07 -0.02 -0.10 -0.17 -0.03 -0.08 -0.14 -0.02 12 6 0.01 0.02 0.03 -0.07 -0.08 -0.08 -0.03 -0.03 -0.02 13 1 0.02 -0.14 -0.12 0.03 0.48 0.21 0.04 0.16 0.02 14 1 -0.03 -0.05 -0.14 0.24 0.07 0.40 0.11 0.00 0.12 15 1 -0.13 -0.08 -0.10 0.34 0.22 0.27 0.08 0.07 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.83 -0.09 -0.07 0.05 -0.01 -0.01 0.16 -0.02 -0.01 19 8 -0.02 0.06 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 20 8 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1489.1874 1491.0215 1497.6620 Red. masses -- 1.0462 1.0423 1.0547 Frc consts -- 1.3670 1.3653 1.3939 IR Inten -- 3.5794 4.3524 6.6580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.00 2 1 0.02 -0.04 0.04 0.03 -0.34 0.33 0.04 -0.06 0.05 3 1 0.04 -0.05 -0.04 0.46 -0.33 -0.38 0.04 -0.06 -0.05 4 1 0.00 0.03 -0.03 -0.04 0.28 -0.44 0.01 0.06 -0.02 5 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.01 0.00 0.00 6 1 0.02 0.02 -0.01 0.08 0.05 0.00 0.06 0.01 0.01 7 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 8 1 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.02 -0.03 0.00 9 6 -0.01 -0.02 0.02 0.01 0.01 0.00 -0.03 -0.01 -0.01 10 1 -0.02 -0.07 0.03 -0.01 -0.01 0.00 0.00 0.03 0.00 11 1 0.02 0.08 0.02 -0.01 -0.03 -0.01 0.04 0.07 0.04 12 6 -0.01 -0.04 0.03 0.00 0.00 0.00 -0.04 0.04 0.02 13 1 0.37 0.09 -0.46 -0.07 -0.06 0.06 0.22 0.36 -0.10 14 1 0.07 0.15 0.42 -0.09 0.01 -0.04 0.63 -0.26 -0.11 15 1 -0.29 0.36 -0.44 0.05 0.03 0.04 -0.19 -0.52 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1505.9011 1586.8587 2983.7632 Red. masses -- 1.0518 1.0586 1.0824 Frc consts -- 1.4053 1.5706 5.6776 IR Inten -- 5.8694 16.3874 24.3327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.64 -0.12 0.14 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.23 -0.28 -0.07 0.01 0.00 -0.01 -0.01 0.01 -0.01 4 1 0.15 0.34 0.52 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.03 -0.05 0.04 0.01 -0.01 0.01 0.01 -0.07 -0.07 7 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 -0.07 8 1 0.04 0.02 -0.01 -0.02 0.01 0.02 0.35 -0.22 0.90 9 6 0.00 0.01 0.00 0.00 -0.05 0.02 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.34 0.89 -0.26 0.00 0.00 0.00 11 1 -0.01 -0.03 0.00 -0.03 0.07 -0.04 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.02 -0.02 0.01 0.00 -0.05 -0.06 -0.03 0.02 -0.02 14 1 -0.04 0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.01 15 1 0.02 0.03 0.01 -0.02 0.03 -0.02 0.02 0.00 -0.01 16 8 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3028.3503 3043.2376 3069.4056 Red. masses -- 1.0420 1.0839 1.0362 Frc consts -- 5.6303 5.9144 5.7519 IR Inten -- 19.2655 22.8963 15.7922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.04 0.02 2 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.32 0.39 3 1 0.00 0.00 0.00 -0.03 0.03 -0.05 -0.26 0.27 -0.54 4 1 0.00 0.00 0.00 0.07 -0.02 -0.01 0.54 -0.13 -0.09 5 6 0.00 0.00 0.00 0.01 -0.06 -0.06 0.00 0.00 0.00 6 1 0.01 -0.03 -0.03 -0.15 0.68 0.70 0.01 -0.05 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.03 0.04 -0.02 0.09 -0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.01 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 -0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.63 -0.31 0.41 0.03 -0.02 0.02 0.00 0.00 0.00 14 1 0.10 0.30 -0.16 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.34 0.10 0.29 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3094.4946 3133.0241 3145.2224 Red. masses -- 1.0947 1.0991 1.1018 Frc consts -- 6.1762 6.3564 6.4217 IR Inten -- 12.6343 13.4520 13.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.17 0.18 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.27 -0.31 0.60 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.61 -0.14 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.01 0.06 -0.15 0.04 0.18 0.00 0.00 -0.01 12 6 -0.07 0.05 0.01 -0.04 -0.06 0.06 0.00 0.00 0.00 13 1 0.42 -0.20 0.29 -0.12 0.04 -0.06 0.00 0.00 0.00 14 1 -0.10 -0.23 0.13 0.26 0.74 -0.38 0.00 -0.01 0.00 15 1 0.56 -0.16 -0.52 0.28 -0.10 -0.25 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3157.9900 3161.3735 3838.3368 Red. masses -- 1.0876 1.1032 1.0684 Frc consts -- 6.3905 6.4962 9.2743 IR Inten -- 4.3721 10.2272 44.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.05 -0.07 0.00 0.00 0.00 2 1 0.00 -0.03 -0.03 -0.05 0.54 0.62 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.08 -0.08 0.14 0.00 0.00 0.00 4 1 0.03 -0.01 -0.01 -0.51 0.11 0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 0.05 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.05 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.60 0.17 0.73 -0.03 0.01 0.04 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.17 0.08 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.11 0.04 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.91 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1067.120661211.723221828.00816 X 0.90862 0.41744 -0.01207 Y -0.41742 0.90870 0.00381 Z 0.01255 0.00158 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08117 0.07148 0.04738 Rotational constants (GHZ): 1.69123 1.48940 0.98727 1 imaginary frequencies ignored. Zero-point vibrational energy 418508.5 (Joules/Mol) 100.02593 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.66 158.80 213.88 266.07 277.44 (Kelvin) 283.13 293.87 378.57 386.60 463.80 553.25 671.79 744.90 769.42 919.72 976.89 1115.30 1252.01 1313.04 1349.16 1429.35 1489.01 1517.67 1546.45 1588.08 1599.47 1634.69 1680.48 1725.74 1739.80 1841.47 1899.70 1958.78 1971.68 2002.63 2030.61 2038.70 2052.12 2142.61 2145.24 2154.80 2166.65 2283.13 4292.96 4357.12 4378.53 4416.18 4452.28 4507.72 4525.27 4543.64 4548.51 5522.50 Zero-point correction= 0.159401 (Hartree/Particle) Thermal correction to Energy= 0.169822 Thermal correction to Enthalpy= 0.170766 Thermal correction to Gibbs Free Energy= 0.123335 Sum of electronic and zero-point Energies= -497.658359 Sum of electronic and thermal Energies= -497.647939 Sum of electronic and thermal Enthalpies= -497.646995 Sum of electronic and thermal Free Energies= -497.694426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.565 37.543 99.827 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.248 Vibrational 104.787 31.581 28.587 Vibration 1 0.598 1.969 4.194 Vibration 2 0.606 1.941 3.262 Vibration 3 0.618 1.904 2.689 Vibration 4 0.631 1.860 2.278 Vibration 5 0.635 1.850 2.200 Vibration 6 0.636 1.844 2.163 Vibration 7 0.640 1.834 2.094 Vibration 8 0.670 1.740 1.641 Vibration 9 0.673 1.731 1.605 Vibration 10 0.707 1.631 1.298 Vibration 11 0.753 1.503 1.021 Vibration 12 0.824 1.323 0.746 Vibration 13 0.873 1.211 0.615 Vibration 14 0.890 1.173 0.577 Q Log10(Q) Ln(Q) Total Bot 0.186276D-56 -56.729843 -130.625291 Total V=0 0.388674D+17 16.589586 38.198933 Vib (Bot) 0.274290D-70 -70.561790 -162.474526 Vib (Bot) 1 0.300832D+01 0.478324 1.101381 Vib (Bot) 2 0.185553D+01 0.268469 0.618173 Vib (Bot) 3 0.136456D+01 0.134992 0.310831 Vib (Bot) 4 0.108422D+01 0.035118 0.080863 Vib (Bot) 5 0.103683D+01 0.015707 0.036166 Vib (Bot) 6 0.101448D+01 0.006245 0.014380 Vib (Bot) 7 0.974639D+00 -0.011156 -0.025688 Vib (Bot) 8 0.737057D+00 -0.132499 -0.305091 Vib (Bot) 9 0.719721D+00 -0.142836 -0.328891 Vib (Bot) 10 0.582326D+00 -0.234834 -0.540726 Vib (Bot) 11 0.468707D+00 -0.329099 -0.757778 Vib (Bot) 12 0.362189D+00 -0.441064 -1.015588 Vib (Bot) 13 0.312419D+00 -0.505263 -1.163411 Vib (Bot) 14 0.297724D+00 -0.526186 -1.211588 Vib (V=0) 0.572320D+03 2.757639 6.349699 Vib (V=0) 1 0.354959D+01 0.550178 1.266831 Vib (V=0) 2 0.242172D+01 0.384124 0.884478 Vib (V=0) 3 0.195328D+01 0.290764 0.669509 Vib (V=0) 4 0.169396D+01 0.228903 0.527068 Vib (V=0) 5 0.165109D+01 0.217771 0.501437 Vib (V=0) 6 0.163101D+01 0.212456 0.489198 Vib (V=0) 7 0.159541D+01 0.202872 0.467130 Vib (V=0) 8 0.139065D+01 0.143217 0.329769 Vib (V=0) 9 0.137636D+01 0.138731 0.319439 Vib (V=0) 10 0.126753D+01 0.102958 0.237071 Vib (V=0) 11 0.118534D+01 0.073842 0.170027 Vib (V=0) 12 0.111740D+01 0.048208 0.111003 Vib (V=0) 13 0.108958D+01 0.037259 0.085793 Vib (V=0) 14 0.108193D+01 0.034198 0.078744 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.550356D+06 5.740644 13.218321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000433 -0.000001078 -0.000000184 2 1 0.000000823 -0.000000516 0.000000805 3 1 0.000000894 -0.000000136 0.000000207 4 1 0.000000549 -0.000000939 0.000000287 5 6 -0.000000373 -0.000000247 -0.000000002 6 1 0.000000389 -0.000001149 0.000001148 7 6 0.000000499 -0.000002129 -0.000007694 8 1 -0.000000868 0.000003284 0.000001762 9 6 0.000004697 -0.000000473 0.000007111 10 1 -0.000003967 0.000003200 -0.000005106 11 1 -0.000001718 0.000000245 -0.000000973 12 6 0.000002716 -0.000001657 0.000000164 13 1 -0.000001079 0.000001090 -0.000000436 14 1 -0.000000851 0.000000526 -0.000000520 15 1 -0.000001201 0.000000722 -0.000000527 16 8 -0.000002090 0.000003703 0.000000147 17 8 -0.000002178 -0.000004042 -0.000000756 18 1 0.000001435 -0.000000251 -0.000000307 19 8 0.000001982 -0.000001559 0.000003762 20 8 -0.000000093 0.000001409 0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007694 RMS 0.000002227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024042 RMS 0.000004480 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18088 0.00194 0.00241 0.00328 0.00431 Eigenvalues --- 0.00978 0.01258 0.02625 0.03214 0.03987 Eigenvalues --- 0.04446 0.04467 0.04802 0.05632 0.05669 Eigenvalues --- 0.05744 0.06463 0.06575 0.07534 0.09770 Eigenvalues --- 0.11593 0.12136 0.12576 0.13423 0.14192 Eigenvalues --- 0.14967 0.15297 0.16492 0.18801 0.18912 Eigenvalues --- 0.19539 0.24147 0.25319 0.26004 0.27756 Eigenvalues --- 0.29504 0.30148 0.31468 0.31914 0.32487 Eigenvalues --- 0.33140 0.34006 0.34347 0.34550 0.34712 Eigenvalues --- 0.34873 0.35203 0.35269 0.35531 0.43653 Eigenvalues --- 0.52828 0.56133 0.70075 1.66864 Eigenvectors required to have negative eigenvalues: R13 R17 A12 D26 A14 1 -0.94830 0.16429 0.08951 0.06896 0.06804 D33 D37 D35 A28 D25 1 0.05710 0.05550 -0.05550 0.05018 -0.04947 Angle between quadratic step and forces= 83.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017444 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05489 0.00000 0.00000 0.00000 0.00000 2.05489 R2 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R3 2.05606 0.00000 0.00000 0.00000 0.00000 2.05606 R4 2.85931 0.00000 0.00000 0.00000 0.00000 2.85931 R5 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R6 2.92680 0.00001 0.00000 0.00001 0.00001 2.92681 R7 2.66982 0.00001 0.00000 0.00000 0.00000 2.66982 R8 2.07717 0.00000 0.00000 0.00000 0.00000 2.07717 R9 2.84789 0.00000 0.00000 0.00001 0.00001 2.84790 R10 2.67302 0.00000 0.00000 -0.00002 -0.00002 2.67300 R11 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R12 2.83771 0.00000 0.00000 0.00000 0.00000 2.83770 R13 2.23758 0.00000 0.00000 0.00005 0.00005 2.23763 R14 2.06792 0.00000 0.00000 0.00000 0.00000 2.06792 R15 2.05706 0.00000 0.00000 0.00000 0.00000 2.05705 R16 2.06233 0.00000 0.00000 0.00000 0.00000 2.06233 R17 2.62236 0.00000 0.00000 -0.00002 -0.00002 2.62234 R18 1.81831 0.00000 0.00000 0.00000 0.00000 1.81830 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 1.89374 0.00000 0.00000 -0.00001 -0.00001 1.89373 A2 1.90342 0.00000 0.00000 0.00000 0.00000 1.90342 A3 1.93443 0.00000 0.00000 0.00000 0.00000 1.93443 A4 1.89651 0.00000 0.00000 0.00000 0.00000 1.89652 A5 1.91716 0.00000 0.00000 0.00000 0.00000 1.91715 A6 1.91798 0.00000 0.00000 0.00000 0.00000 1.91798 A7 1.93440 0.00000 0.00000 0.00000 0.00000 1.93440 A8 1.99304 -0.00001 0.00000 -0.00001 -0.00001 1.99303 A9 1.87979 -0.00001 0.00000 0.00000 0.00000 1.87979 A10 1.85907 0.00000 0.00000 -0.00002 -0.00002 1.85905 A11 1.89388 0.00000 0.00000 0.00000 0.00000 1.89388 A12 1.90166 0.00002 0.00000 0.00003 0.00003 1.90169 A13 1.86471 0.00000 0.00000 -0.00004 -0.00004 1.86466 A14 1.94440 0.00001 0.00000 0.00002 0.00002 1.94443 A15 1.86002 0.00000 0.00000 0.00003 0.00003 1.86004 A16 1.92336 -0.00001 0.00000 -0.00004 -0.00004 1.92333 A17 1.90486 0.00000 0.00000 0.00001 0.00001 1.90487 A18 1.96278 0.00000 0.00000 0.00002 0.00002 1.96281 A19 1.97684 0.00000 0.00000 -0.00002 -0.00002 1.97682 A20 2.03870 0.00000 0.00000 -0.00001 -0.00001 2.03869 A21 2.02017 0.00000 0.00000 0.00000 0.00000 2.02017 A22 1.92768 0.00000 0.00000 -0.00001 -0.00001 1.92767 A23 1.94378 0.00000 0.00000 0.00001 0.00001 1.94378 A24 1.94418 0.00000 0.00000 -0.00001 -0.00001 1.94417 A25 1.88149 0.00000 0.00000 0.00001 0.00001 1.88150 A26 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A27 1.88474 0.00000 0.00000 0.00000 0.00000 1.88475 A28 1.88786 0.00002 0.00000 0.00001 0.00001 1.88787 A29 1.75457 0.00001 0.00000 0.00000 0.00000 1.75458 A30 1.87463 0.00000 0.00000 -0.00002 -0.00002 1.87461 A31 1.76122 0.00000 0.00000 -0.00001 -0.00001 1.76121 D1 3.04324 0.00000 0.00000 -0.00002 -0.00002 3.04322 D2 -1.14042 0.00000 0.00000 -0.00005 -0.00005 -1.14048 D3 0.97401 0.00000 0.00000 -0.00002 -0.00002 0.97398 D4 -1.14745 0.00000 0.00000 -0.00003 -0.00003 -1.14748 D5 0.95206 0.00000 0.00000 -0.00006 -0.00006 0.95200 D6 3.06649 0.00000 0.00000 -0.00003 -0.00003 3.06646 D7 0.93815 0.00000 0.00000 -0.00002 -0.00002 0.93813 D8 3.03767 0.00000 0.00000 -0.00006 -0.00006 3.03761 D9 -1.13109 0.00000 0.00000 -0.00003 -0.00003 -1.13111 D10 -1.19413 0.00000 0.00000 -0.00018 -0.00018 -1.19432 D11 2.98752 0.00000 0.00000 -0.00012 -0.00012 2.98740 D12 0.84062 0.00000 0.00000 -0.00018 -0.00018 0.84043 D13 0.94697 0.00000 0.00000 -0.00020 -0.00020 0.94677 D14 -1.15455 0.00000 0.00000 -0.00015 -0.00015 -1.15470 D15 2.98173 0.00000 0.00000 -0.00021 -0.00021 2.98152 D16 2.98678 0.00000 0.00000 -0.00020 -0.00020 2.98658 D17 0.88525 0.00001 0.00000 -0.00014 -0.00014 0.88511 D18 -1.26166 0.00000 0.00000 -0.00020 -0.00020 -1.26186 D19 2.92068 0.00000 0.00000 0.00001 0.00001 2.92069 D20 0.82562 0.00000 0.00000 0.00001 0.00001 0.82563 D21 -1.19189 -0.00001 0.00000 0.00002 0.00002 -1.19187 D22 -2.28968 0.00000 0.00000 0.00023 0.00023 -2.28945 D23 1.57909 0.00000 0.00000 0.00026 0.00026 1.57935 D24 1.92685 0.00000 0.00000 0.00029 0.00029 1.92714 D25 -0.48757 0.00000 0.00000 0.00032 0.00032 -0.48725 D26 -0.20273 0.00000 0.00000 0.00029 0.00029 -0.20244 D27 -2.61715 0.00000 0.00000 0.00033 0.00033 -2.61682 D28 -3.00712 0.00000 0.00000 -0.00006 -0.00006 -3.00718 D29 -0.99934 0.00000 0.00000 -0.00009 -0.00009 -0.99943 D30 1.14069 -0.00001 0.00000 -0.00012 -0.00012 1.14058 D31 1.20179 0.00000 0.00000 -0.00012 -0.00012 1.20168 D32 -2.99131 0.00000 0.00000 -0.00010 -0.00010 -2.99142 D33 -0.88597 0.00000 0.00000 -0.00010 -0.00010 -0.88607 D34 -1.19472 0.00000 0.00000 -0.00007 -0.00007 -1.19480 D35 0.89536 0.00000 0.00000 -0.00006 -0.00006 0.89529 D36 3.00070 0.00000 0.00000 -0.00006 -0.00006 3.00064 D37 0.93481 0.00001 0.00000 0.00003 0.00003 0.93484 D38 2.01788 0.00000 0.00000 0.00039 0.00039 2.01827 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.307948D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5131 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5488 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4128 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0992 -DE/DX = 0.0 ! ! R9 R(7,9) 1.507 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4145 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5016 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1841 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0943 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0885 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0913 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3877 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5032 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0579 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.8348 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6622 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.8449 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8921 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8332 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.1926 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.7038 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.5169 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.5112 -DE/DX = 0.0 ! ! A12 A(7,5,16) 108.9569 -DE/DX = 0.0 ! ! A13 A(5,7,8) 106.8397 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.4062 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.5711 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.2006 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.1407 -DE/DX = 0.0 ! ! A18 A(9,7,19) 112.4592 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.2644 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.8092 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.7472 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4479 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.3702 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.3933 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.8014 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6836 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9879 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.1665 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.5296 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.4085 -DE/DX = 0.0 ! ! A31 A(18,20,19) 100.9107 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 174.365 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -65.3415 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 55.8065 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -65.7443 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 54.5493 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 175.6972 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 53.7519 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 174.0455 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -64.8066 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -68.4188 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 171.1725 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.1639 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 54.2576 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -66.1511 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 170.8404 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 171.1297 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 50.721 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -72.2875 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 167.3428 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 47.3048 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.2901 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -131.1888 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 90.4754 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 110.4001 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -27.9357 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -11.6157 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -149.9515 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -172.2955 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -57.2579 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 65.3569 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 68.8576 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.3895 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.7623 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.4527 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 51.3002 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.9274 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 53.5607 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 13:40:52 2017.