Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224525/Gau-51595.inp" -scrdir="/scratch/7224525/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 51609. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=24-hp-rs-15-ts59.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 1.61707 1.81989 -0.11389 1 2.01165 2.08994 -1.10379 1 0.8391 2.54194 0.15471 1 2.43018 1.89883 0.61445 6 1.02924 0.42627 -0.13195 1 0.47012 0.23722 1.09804 6 -0.21739 0.17949 -0.97467 1 -0.17918 -0.83643 -1.37582 6 -1.52472 0.33804 -0.16168 1 -1.65861 1.38351 0.14848 6 -2.75437 -0.16133 -0.90757 1 -2.6515 -1.22252 -1.15972 1 -3.65251 -0.0334 -0.2953 1 -2.88475 0.40353 -1.83752 8 2.09476 -0.46532 -0.30043 8 1.62491 -1.8385 -0.27002 1 1.71474 -2.04748 0.68076 1 -0.23724 0.88678 -1.81786 8 -1.41581 -0.45852 1.02841 8 -0.44148 0.14782 1.87106 Add virtual bond connecting atoms O20 and H6 Dist= 2.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0993 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5126 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5248 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3995 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.1986 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5476 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5224 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4362 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0958 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4517 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9776 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4237 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2971 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3524 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.7967 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4861 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5357 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2909 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.2562 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 107.0087 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.9237 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.9476 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.5635 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 109.518 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.516 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.4666 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.7438 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 110.4084 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 113.0359 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.3252 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.6094 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 107.6432 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.5773 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.7708 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5106 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.0473 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.6036 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3691 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.4725 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7132 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.1189 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 107.8257 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -66.1821 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.4038 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 53.2307 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -172.1834 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 173.1885 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.2256 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 146.347 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -93.2393 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) 27.8569 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 16.1509 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 136.5646 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -102.3393 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 177.4819 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -47.2343 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 66.5672 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -168.9389 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) -51.0714 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -172.771 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -48.277 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 69.5904 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -54.9703 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 69.5236 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -172.609 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 59.3836 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 179.7929 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -60.4302 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -176.2322 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -55.8228 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 63.9541 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -59.5012 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 60.9082 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) -179.3149 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) 69.276 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -50.1178 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) -168.8075 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) -91.3017 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) -52.5553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 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 1.617067 1.819894 -0.113891 2 1 0 2.011648 2.089942 -1.103793 3 1 0 0.839102 2.541938 0.154706 4 1 0 2.430178 1.898826 0.614453 5 6 0 1.029239 0.426273 -0.131954 6 1 0 0.470119 0.237224 1.098043 7 6 0 -0.217389 0.179494 -0.974666 8 1 0 -0.179179 -0.836428 -1.375817 9 6 0 -1.524721 0.338039 -0.161676 10 1 0 -1.658611 1.383514 0.148476 11 6 0 -2.754374 -0.161326 -0.907571 12 1 0 -2.651499 -1.222522 -1.159721 13 1 0 -3.652511 -0.033400 -0.295301 14 1 0 -2.884753 0.403528 -1.837519 15 8 0 2.094760 -0.465321 -0.300431 16 8 0 1.624914 -1.838500 -0.270021 17 1 0 1.714735 -2.047480 0.680757 18 1 0 -0.237243 0.886782 -1.817861 19 8 0 -1.415807 -0.458522 1.028409 20 8 0 -0.441480 0.147823 1.871059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099330 0.000000 3 H 1.094861 1.778478 0.000000 4 H 1.094470 1.778781 1.776649 0.000000 5 C 1.512629 2.162728 2.143447 2.165217 0.000000 6 H 2.299808 3.264500 2.517487 2.614692 1.364275 7 C 2.607120 2.938553 2.823614 3.534263 1.524843 8 H 3.446013 3.665701 3.846135 4.272181 2.145200 9 C 3.474048 4.057420 3.247295 4.321997 2.555657 10 H 3.315016 3.941829 2.753281 4.147394 2.866965 11 C 4.864633 5.274626 4.620513 5.782764 3.906735 12 H 5.345158 5.720182 5.299356 6.222053 4.162050 13 H 5.588923 6.102863 5.197063 6.446724 4.707097 14 H 5.024278 5.230400 4.733799 6.041239 4.269520 15 O 2.342049 2.679863 3.290507 2.557090 1.399521 16 O 3.661732 4.034525 4.470585 3.924073 2.345866 17 H 3.949378 4.515644 4.701725 4.011183 2.692556 18 H 2.685643 2.648584 2.790892 3.749069 2.158316 19 O 3.961610 4.773720 3.853665 4.529906 2.847377 20 O 3.312622 4.317338 3.212093 3.590472 2.500522 6 7 8 9 10 6 H 0.000000 7 C 2.184519 0.000000 8 H 2.773860 1.092923 0.000000 9 C 2.361449 1.547645 2.159628 0.000000 10 H 2.597528 2.188203 3.072512 1.098699 0.000000 11 C 3.818204 2.560655 2.703081 1.522423 2.168516 12 H 4.119813 2.815100 2.511600 2.168196 3.080362 13 H 4.360129 3.508123 3.725105 2.164096 2.486005 14 H 4.460981 2.812390 3.011775 2.159265 2.531397 15 O 2.255827 2.493273 2.542631 3.710159 4.208028 16 O 2.741128 2.821862 2.341300 3.830047 4.619313 17 H 2.634970 3.381263 3.046810 4.110288 4.840920 18 H 3.069981 1.100740 1.779951 2.168333 2.476593 19 O 2.011375 2.419830 2.729902 1.436201 2.055805 20 O 1.198565 2.854710 3.402904 2.311191 2.444511 11 12 13 14 15 11 C 0.000000 12 H 1.095582 0.000000 13 H 1.094481 1.778555 0.000000 14 H 1.095838 1.777036 1.777300 0.000000 15 O 4.896441 4.882490 5.763480 5.283284 0.000000 16 O 4.732605 4.411202 5.577655 5.274546 1.451654 17 H 5.104243 4.809565 5.815199 5.788302 1.900099 18 H 2.874562 3.272758 3.850841 2.691325 3.093382 19 O 2.372363 2.626508 2.633587 3.333838 3.753657 20 O 3.628476 3.993452 3.877716 4.448429 3.394676 16 17 18 19 20 16 O 0.000000 17 H 0.977609 0.000000 18 H 3.645627 4.320093 0.000000 19 O 3.582770 3.527881 3.361563 0.000000 20 O 3.577665 3.299309 3.767745 1.423737 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 1.617067 1.819894 -0.113891 2 1 0 2.011648 2.089942 -1.103793 3 1 0 0.839102 2.541938 0.154706 4 1 0 2.430178 1.898826 0.614453 5 6 0 1.029239 0.426273 -0.131954 6 1 0 0.470119 0.237224 1.098043 7 6 0 -0.217389 0.179494 -0.974666 8 1 0 -0.179179 -0.836428 -1.375817 9 6 0 -1.524721 0.338039 -0.161676 10 1 0 -1.658611 1.383514 0.148476 11 6 0 -2.754374 -0.161326 -0.907571 12 1 0 -2.651499 -1.222522 -1.159721 13 1 0 -3.652511 -0.033400 -0.295301 14 1 0 -2.884753 0.403528 -1.837519 15 8 0 2.094760 -0.465321 -0.300431 16 8 0 1.624914 -1.838500 -0.270021 17 1 0 1.714735 -2.047480 0.680757 18 1 0 -0.237243 0.886782 -1.817861 19 8 0 -1.415807 -0.458522 1.028409 20 8 0 -0.441480 0.147823 1.871059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1148198 1.0806483 1.0391621 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.3003794897 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2885218956 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.826953638 A.U. after 19 cycles NFock= 19 Conv=0.30D-08 -V/T= 2.0064 = 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 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 0.81812205D+02 **** Warning!!: The largest beta MO coefficient is 0.87382130D+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= 1.76D-01 1.14D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-02 1.59D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.02D-04 3.29D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-05 4.68D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-07 5.75D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.93D-09 4.29D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-11 5.04D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.32D-13 5.21D-08. 16 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-14 7.68D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.00D-14 1.14D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.10D-15 3.43D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 4.42D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 7.64D-15 6.45D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 8.86D-15 5.69D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 7.98D-15 5.99D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.09D-15 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 493 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 -- -19.34882 -19.32938 -19.31224 -19.30147 -10.37595 Alpha occ. eigenvalues -- -10.35549 -10.30627 -10.30347 -10.29036 -1.25121 Alpha occ. eigenvalues -- -1.22086 -1.04845 -0.99041 -0.90386 -0.84892 Alpha occ. eigenvalues -- -0.80900 -0.71150 -0.70007 -0.64599 -0.61615 Alpha occ. eigenvalues -- -0.59500 -0.57082 -0.55441 -0.53976 -0.52137 Alpha occ. eigenvalues -- -0.51264 -0.49579 -0.49332 -0.48017 -0.47062 Alpha occ. eigenvalues -- -0.45329 -0.44942 -0.42752 -0.40525 -0.39730 Alpha occ. eigenvalues -- -0.34599 -0.29603 Alpha virt. eigenvalues -- 0.02721 0.03361 0.03665 0.04056 0.04988 Alpha virt. eigenvalues -- 0.05557 0.05724 0.06456 0.06822 0.07392 Alpha virt. eigenvalues -- 0.08066 0.08100 0.09492 0.10531 0.11159 Alpha virt. eigenvalues -- 0.11406 0.11793 0.11951 0.12140 0.13063 Alpha virt. eigenvalues -- 0.13401 0.13560 0.14297 0.14581 0.14754 Alpha virt. eigenvalues -- 0.14881 0.15273 0.16216 0.16802 0.17434 Alpha virt. eigenvalues -- 0.18193 0.18988 0.19690 0.20057 0.20615 Alpha virt. eigenvalues -- 0.21452 0.21556 0.21937 0.22835 0.23276 Alpha virt. eigenvalues -- 0.23513 0.23968 0.24202 0.24835 0.25346 Alpha virt. eigenvalues -- 0.25795 0.26126 0.26674 0.27270 0.27598 Alpha virt. eigenvalues -- 0.27846 0.28787 0.29308 0.30076 0.30474 Alpha virt. eigenvalues -- 0.31275 0.31810 0.31901 0.32390 0.32648 Alpha virt. eigenvalues -- 0.33621 0.33972 0.34161 0.34703 0.35820 Alpha virt. eigenvalues -- 0.36117 0.36409 0.36955 0.37637 0.38293 Alpha virt. eigenvalues -- 0.38488 0.38976 0.39578 0.39816 0.40097 Alpha virt. eigenvalues -- 0.40639 0.41104 0.41751 0.42141 0.42359 Alpha virt. eigenvalues -- 0.42565 0.43272 0.43908 0.44311 0.44463 Alpha virt. eigenvalues -- 0.45017 0.45315 0.46055 0.46441 0.46882 Alpha virt. eigenvalues -- 0.47267 0.48194 0.48446 0.48945 0.49493 Alpha virt. eigenvalues -- 0.49870 0.50394 0.51697 0.52328 0.52568 Alpha virt. eigenvalues -- 0.53145 0.53904 0.54507 0.54871 0.55311 Alpha virt. eigenvalues -- 0.55961 0.56538 0.56795 0.57559 0.58317 Alpha virt. eigenvalues -- 0.58803 0.59795 0.60440 0.60564 0.61349 Alpha virt. eigenvalues -- 0.61852 0.62425 0.62562 0.63391 0.64331 Alpha virt. eigenvalues -- 0.64974 0.65544 0.66876 0.68211 0.69701 Alpha virt. eigenvalues -- 0.70677 0.71257 0.72022 0.72815 0.73341 Alpha virt. eigenvalues -- 0.74352 0.74675 0.75234 0.75885 0.76712 Alpha virt. eigenvalues -- 0.77393 0.77972 0.78560 0.79035 0.79586 Alpha virt. eigenvalues -- 0.80097 0.80747 0.81673 0.82590 0.82702 Alpha virt. eigenvalues -- 0.83484 0.84386 0.84858 0.85205 0.86506 Alpha virt. eigenvalues -- 0.87112 0.88079 0.88298 0.89253 0.90042 Alpha virt. eigenvalues -- 0.90209 0.90740 0.90978 0.91535 0.92083 Alpha virt. eigenvalues -- 0.93483 0.94021 0.94652 0.94907 0.95263 Alpha virt. eigenvalues -- 0.95917 0.96343 0.96765 0.97561 0.98751 Alpha virt. eigenvalues -- 0.99162 1.00111 1.00738 1.01330 1.02183 Alpha virt. eigenvalues -- 1.02798 1.03420 1.04456 1.04845 1.05723 Alpha virt. eigenvalues -- 1.05831 1.06646 1.06863 1.07196 1.08049 Alpha virt. eigenvalues -- 1.08512 1.08915 1.10422 1.10743 1.11579 Alpha virt. eigenvalues -- 1.12088 1.13449 1.13670 1.14421 1.15436 Alpha virt. eigenvalues -- 1.15552 1.15984 1.17410 1.17889 1.18258 Alpha virt. eigenvalues -- 1.18664 1.19750 1.20482 1.21251 1.22000 Alpha virt. eigenvalues -- 1.23162 1.23740 1.24171 1.24483 1.26059 Alpha virt. eigenvalues -- 1.26469 1.27440 1.27913 1.29566 1.30161 Alpha virt. eigenvalues -- 1.31028 1.31567 1.32443 1.33336 1.34160 Alpha virt. eigenvalues -- 1.34975 1.35786 1.36512 1.37149 1.37882 Alpha virt. eigenvalues -- 1.39543 1.40005 1.40769 1.41083 1.42503 Alpha virt. eigenvalues -- 1.43621 1.44239 1.44561 1.45361 1.47087 Alpha virt. eigenvalues -- 1.47713 1.48667 1.49939 1.50342 1.50946 Alpha virt. eigenvalues -- 1.51983 1.52443 1.53258 1.54299 1.54622 Alpha virt. eigenvalues -- 1.54965 1.55837 1.56061 1.57167 1.57556 Alpha virt. eigenvalues -- 1.57791 1.58411 1.58488 1.59157 1.60393 Alpha virt. eigenvalues -- 1.60930 1.61576 1.62889 1.63584 1.63868 Alpha virt. eigenvalues -- 1.64836 1.65684 1.66832 1.67066 1.68548 Alpha virt. eigenvalues -- 1.69415 1.70022 1.70886 1.71657 1.72256 Alpha virt. eigenvalues -- 1.72979 1.73849 1.74635 1.75282 1.75825 Alpha virt. eigenvalues -- 1.76294 1.77298 1.78121 1.79262 1.79585 Alpha virt. eigenvalues -- 1.80641 1.81904 1.82974 1.83798 1.84773 Alpha virt. eigenvalues -- 1.85265 1.85706 1.87387 1.87652 1.88178 Alpha virt. eigenvalues -- 1.89632 1.90953 1.91823 1.92841 1.93172 Alpha virt. eigenvalues -- 1.94519 1.95941 1.97428 1.98653 1.98803 Alpha virt. eigenvalues -- 2.01480 2.03111 2.03881 2.04165 2.05629 Alpha virt. eigenvalues -- 2.07509 2.08890 2.09486 2.10656 2.11147 Alpha virt. eigenvalues -- 2.11402 2.12226 2.13015 2.13554 2.14361 Alpha virt. eigenvalues -- 2.15675 2.17379 2.18061 2.19042 2.20096 Alpha virt. eigenvalues -- 2.21825 2.22734 2.24516 2.25201 2.27397 Alpha virt. eigenvalues -- 2.27849 2.28428 2.29179 2.32316 2.32903 Alpha virt. eigenvalues -- 2.33516 2.35438 2.36149 2.38193 2.38710 Alpha virt. eigenvalues -- 2.38898 2.41444 2.42798 2.44002 2.45934 Alpha virt. eigenvalues -- 2.47091 2.47348 2.49666 2.51972 2.55425 Alpha virt. eigenvalues -- 2.56513 2.57117 2.58787 2.59266 2.60809 Alpha virt. eigenvalues -- 2.62999 2.64014 2.64908 2.66555 2.69680 Alpha virt. eigenvalues -- 2.70757 2.71946 2.72926 2.74861 2.75435 Alpha virt. eigenvalues -- 2.77652 2.79237 2.80917 2.83411 2.84401 Alpha virt. eigenvalues -- 2.85554 2.86968 2.87937 2.91140 2.92343 Alpha virt. eigenvalues -- 2.93986 2.96871 2.99024 3.00776 3.02480 Alpha virt. eigenvalues -- 3.04501 3.05109 3.07075 3.09918 3.12921 Alpha virt. eigenvalues -- 3.15659 3.17196 3.18450 3.19940 3.20599 Alpha virt. eigenvalues -- 3.22440 3.23154 3.24411 3.25689 3.27699 Alpha virt. eigenvalues -- 3.29363 3.30527 3.31086 3.34025 3.35260 Alpha virt. eigenvalues -- 3.36208 3.37248 3.39110 3.41509 3.43064 Alpha virt. eigenvalues -- 3.43382 3.43823 3.46826 3.48223 3.48556 Alpha virt. eigenvalues -- 3.49228 3.50313 3.51793 3.52853 3.54387 Alpha virt. eigenvalues -- 3.55339 3.56550 3.58013 3.59124 3.59745 Alpha virt. eigenvalues -- 3.60005 3.61348 3.64074 3.64855 3.66016 Alpha virt. eigenvalues -- 3.67090 3.68944 3.69197 3.70789 3.72050 Alpha virt. eigenvalues -- 3.74039 3.74262 3.75264 3.77630 3.78759 Alpha virt. eigenvalues -- 3.80377 3.82482 3.84149 3.84644 3.86380 Alpha virt. eigenvalues -- 3.87402 3.87786 3.90405 3.92565 3.93789 Alpha virt. eigenvalues -- 3.94409 3.95320 3.98760 3.98842 3.99469 Alpha virt. eigenvalues -- 4.00922 4.01628 4.02347 4.03767 4.04019 Alpha virt. eigenvalues -- 4.07293 4.07993 4.08955 4.09689 4.12953 Alpha virt. eigenvalues -- 4.13000 4.13707 4.16308 4.17407 4.18397 Alpha virt. eigenvalues -- 4.21416 4.22944 4.23191 4.23972 4.25906 Alpha virt. eigenvalues -- 4.28247 4.29454 4.30312 4.32364 4.32714 Alpha virt. eigenvalues -- 4.34441 4.36043 4.37127 4.38545 4.40405 Alpha virt. eigenvalues -- 4.41286 4.43650 4.44374 4.46698 4.47873 Alpha virt. eigenvalues -- 4.48969 4.51077 4.52406 4.53987 4.55114 Alpha virt. eigenvalues -- 4.58305 4.59035 4.59679 4.60998 4.61697 Alpha virt. eigenvalues -- 4.63980 4.64800 4.65786 4.66755 4.67294 Alpha virt. eigenvalues -- 4.70891 4.73264 4.74083 4.75628 4.76650 Alpha virt. eigenvalues -- 4.77238 4.79453 4.84045 4.84250 4.86841 Alpha virt. eigenvalues -- 4.89453 4.91111 4.91621 4.93106 4.95554 Alpha virt. eigenvalues -- 4.97535 4.97952 4.99267 5.00782 5.01545 Alpha virt. eigenvalues -- 5.02815 5.04948 5.06552 5.07438 5.09008 Alpha virt. eigenvalues -- 5.09997 5.12737 5.13618 5.14475 5.18352 Alpha virt. eigenvalues -- 5.18381 5.20254 5.20929 5.21868 5.22710 Alpha virt. eigenvalues -- 5.25217 5.26970 5.27707 5.30241 5.34470 Alpha virt. eigenvalues -- 5.36805 5.37255 5.39636 5.42087 5.44064 Alpha virt. eigenvalues -- 5.44075 5.47833 5.50130 5.52166 5.54461 Alpha virt. eigenvalues -- 5.58721 5.60813 5.62062 5.62803 5.66706 Alpha virt. eigenvalues -- 5.72615 5.75897 5.78206 5.83441 5.85187 Alpha virt. eigenvalues -- 5.87501 5.88719 5.91139 5.93575 5.94279 Alpha virt. eigenvalues -- 5.96411 6.02370 6.03222 6.12398 6.13843 Alpha virt. eigenvalues -- 6.23323 6.26736 6.29923 6.33724 6.34087 Alpha virt. eigenvalues -- 6.39376 6.40948 6.46658 6.47046 6.50512 Alpha virt. eigenvalues -- 6.52256 6.53671 6.55896 6.56535 6.60963 Alpha virt. eigenvalues -- 6.62286 6.66136 6.66815 6.68703 6.69394 Alpha virt. eigenvalues -- 6.72961 6.74592 6.76722 6.80315 6.85631 Alpha virt. eigenvalues -- 6.87114 6.88409 6.93720 6.94826 6.96012 Alpha virt. eigenvalues -- 6.97416 7.00728 7.01899 7.04572 7.05255 Alpha virt. eigenvalues -- 7.09211 7.11111 7.11659 7.14345 7.18944 Alpha virt. eigenvalues -- 7.25039 7.27626 7.33108 7.39538 7.42402 Alpha virt. eigenvalues -- 7.49466 7.56498 7.63172 7.67103 7.74698 Alpha virt. eigenvalues -- 7.80452 7.96305 7.98935 8.17605 8.35599 Alpha virt. eigenvalues -- 8.41532 14.27689 14.82377 15.04200 15.42827 Alpha virt. eigenvalues -- 17.21576 17.41091 17.95963 18.42545 18.83680 Beta occ. eigenvalues -- -19.34592 -19.32931 -19.31090 -19.29147 -10.36857 Beta occ. eigenvalues -- -10.35529 -10.30600 -10.30366 -10.29039 -1.24641 Beta occ. eigenvalues -- -1.20948 -1.04320 -0.97432 -0.89551 -0.84421 Beta occ. eigenvalues -- -0.80720 -0.70423 -0.68903 -0.63349 -0.60972 Beta occ. eigenvalues -- -0.58850 -0.56329 -0.54904 -0.53263 -0.51728 Beta occ. eigenvalues -- -0.49883 -0.49240 -0.48644 -0.47723 -0.46348 Beta occ. eigenvalues -- -0.43980 -0.43893 -0.41919 -0.40256 -0.37938 Beta occ. eigenvalues -- -0.33013 Beta virt. eigenvalues -- -0.04025 0.03027 0.03473 0.03773 0.04329 Beta virt. eigenvalues -- 0.05129 0.05687 0.05879 0.06713 0.07010 Beta virt. eigenvalues -- 0.07643 0.08202 0.08371 0.09677 0.10733 Beta virt. eigenvalues -- 0.11354 0.11626 0.11963 0.12131 0.12297 Beta virt. eigenvalues -- 0.13196 0.13721 0.13842 0.14478 0.14763 Beta virt. eigenvalues -- 0.14817 0.15004 0.15403 0.16339 0.16909 Beta virt. eigenvalues -- 0.17622 0.18355 0.19142 0.19921 0.20331 Beta virt. eigenvalues -- 0.20899 0.21654 0.21754 0.22264 0.23046 Beta virt. eigenvalues -- 0.23405 0.23724 0.24104 0.24394 0.25035 Beta virt. eigenvalues -- 0.25547 0.26047 0.26378 0.26824 0.27450 Beta virt. eigenvalues -- 0.27732 0.28056 0.28920 0.29531 0.30205 Beta virt. eigenvalues -- 0.30963 0.31411 0.31953 0.32101 0.32535 Beta virt. eigenvalues -- 0.32760 0.33886 0.34156 0.34338 0.34836 Beta virt. eigenvalues -- 0.36003 0.36349 0.36584 0.37157 0.37789 Beta virt. eigenvalues -- 0.38476 0.38706 0.39255 0.39696 0.40022 Beta virt. eigenvalues -- 0.40208 0.41045 0.41344 0.41945 0.42487 Beta virt. eigenvalues -- 0.42671 0.42687 0.43650 0.44060 0.44511 Beta virt. eigenvalues -- 0.44669 0.45119 0.45449 0.46207 0.46586 Beta virt. eigenvalues -- 0.47017 0.47357 0.48354 0.48540 0.49014 Beta virt. eigenvalues -- 0.49681 0.49978 0.50813 0.51876 0.52449 Beta virt. eigenvalues -- 0.52695 0.53390 0.54080 0.54589 0.55013 Beta virt. eigenvalues -- 0.55478 0.56110 0.56629 0.56952 0.57655 Beta virt. eigenvalues -- 0.58476 0.58994 0.59904 0.60616 0.60804 Beta virt. eigenvalues -- 0.61427 0.61943 0.62587 0.62830 0.63514 Beta virt. eigenvalues -- 0.64524 0.65063 0.65657 0.67057 0.68275 Beta virt. eigenvalues -- 0.69799 0.70825 0.71440 0.72143 0.72893 Beta virt. eigenvalues -- 0.73429 0.74442 0.74773 0.75301 0.75974 Beta virt. eigenvalues -- 0.76816 0.77519 0.78070 0.78679 0.79139 Beta virt. eigenvalues -- 0.79725 0.80225 0.80829 0.81783 0.82666 Beta virt. eigenvalues -- 0.82845 0.83595 0.84598 0.84935 0.85302 Beta virt. eigenvalues -- 0.86574 0.87169 0.88125 0.88404 0.89333 Beta virt. eigenvalues -- 0.90221 0.90348 0.90839 0.91040 0.91605 Beta virt. eigenvalues -- 0.92188 0.93631 0.94121 0.94793 0.94986 Beta virt. eigenvalues -- 0.95362 0.96031 0.96447 0.96850 0.97694 Beta virt. eigenvalues -- 0.98873 0.99255 1.00229 1.00860 1.01501 Beta virt. eigenvalues -- 1.02258 1.02896 1.03508 1.04521 1.05035 Beta virt. eigenvalues -- 1.05830 1.05976 1.06696 1.06940 1.07347 Beta virt. eigenvalues -- 1.08192 1.08698 1.09008 1.10519 1.10841 Beta virt. eigenvalues -- 1.11712 1.12183 1.13539 1.13742 1.14468 Beta virt. eigenvalues -- 1.15487 1.15599 1.16059 1.17498 1.17947 Beta virt. eigenvalues -- 1.18326 1.18727 1.19830 1.20590 1.21316 Beta virt. eigenvalues -- 1.22084 1.23241 1.23812 1.24240 1.24554 Beta virt. eigenvalues -- 1.26195 1.26550 1.27531 1.28013 1.29684 Beta virt. eigenvalues -- 1.30263 1.31073 1.31647 1.32619 1.33428 Beta virt. eigenvalues -- 1.34253 1.35097 1.35978 1.36650 1.37318 Beta virt. eigenvalues -- 1.38030 1.39605 1.40150 1.40853 1.41156 Beta virt. eigenvalues -- 1.42714 1.43719 1.44278 1.44691 1.45494 Beta virt. eigenvalues -- 1.47191 1.47882 1.48774 1.50065 1.50485 Beta virt. eigenvalues -- 1.51144 1.52135 1.52572 1.53346 1.54414 Beta virt. eigenvalues -- 1.54691 1.55138 1.55898 1.56143 1.57251 Beta virt. eigenvalues -- 1.57655 1.57863 1.58479 1.58631 1.59259 Beta virt. eigenvalues -- 1.60489 1.61082 1.61681 1.62965 1.63653 Beta virt. eigenvalues -- 1.64066 1.64918 1.65908 1.67135 1.67215 Beta virt. eigenvalues -- 1.68720 1.69566 1.70097 1.71349 1.71889 Beta virt. eigenvalues -- 1.72625 1.73146 1.73990 1.74777 1.75409 Beta virt. eigenvalues -- 1.75910 1.76430 1.77369 1.78364 1.79451 Beta virt. eigenvalues -- 1.79723 1.80754 1.82008 1.83157 1.83881 Beta virt. eigenvalues -- 1.84910 1.85347 1.85865 1.87552 1.87767 Beta virt. eigenvalues -- 1.88280 1.89719 1.91184 1.91955 1.93116 Beta virt. eigenvalues -- 1.93407 1.94651 1.96133 1.97554 1.98871 Beta virt. eigenvalues -- 1.98967 2.01603 2.03444 2.04017 2.04431 Beta virt. eigenvalues -- 2.05818 2.07654 2.09136 2.09647 2.10747 Beta virt. eigenvalues -- 2.11233 2.11592 2.12357 2.13137 2.13705 Beta virt. eigenvalues -- 2.14500 2.15822 2.17513 2.18125 2.19222 Beta virt. eigenvalues -- 2.20363 2.21939 2.22966 2.24793 2.25372 Beta virt. eigenvalues -- 2.27601 2.28034 2.28671 2.29383 2.32521 Beta virt. eigenvalues -- 2.33128 2.33720 2.35726 2.36357 2.38589 Beta virt. eigenvalues -- 2.38876 2.39360 2.41606 2.42974 2.44298 Beta virt. eigenvalues -- 2.46178 2.47373 2.47592 2.49850 2.52375 Beta virt. eigenvalues -- 2.55662 2.57041 2.57414 2.59012 2.59671 Beta virt. eigenvalues -- 2.61076 2.63335 2.64187 2.65133 2.67033 Beta virt. eigenvalues -- 2.69937 2.70944 2.72251 2.73151 2.75018 Beta virt. eigenvalues -- 2.75670 2.77790 2.79476 2.81230 2.83604 Beta virt. eigenvalues -- 2.84754 2.85742 2.87390 2.88118 2.91400 Beta virt. eigenvalues -- 2.92615 2.94347 2.97114 2.99298 3.01200 Beta virt. eigenvalues -- 3.02826 3.04824 3.05525 3.07463 3.10195 Beta virt. eigenvalues -- 3.13302 3.15840 3.17476 3.18815 3.20136 Beta virt. eigenvalues -- 3.20791 3.22731 3.23455 3.24598 3.25925 Beta virt. eigenvalues -- 3.28045 3.29608 3.30804 3.31469 3.34394 Beta virt. eigenvalues -- 3.35507 3.36491 3.37561 3.39598 3.41772 Beta virt. eigenvalues -- 3.43378 3.43693 3.43954 3.47098 3.48456 Beta virt. eigenvalues -- 3.48716 3.49669 3.50759 3.51935 3.52961 Beta virt. eigenvalues -- 3.54520 3.55584 3.56800 3.58308 3.59382 Beta virt. eigenvalues -- 3.59944 3.60381 3.61622 3.64488 3.65185 Beta virt. eigenvalues -- 3.66209 3.67476 3.69229 3.69439 3.71216 Beta virt. eigenvalues -- 3.72240 3.74226 3.74503 3.75560 3.77748 Beta virt. eigenvalues -- 3.78946 3.80703 3.82689 3.84307 3.84891 Beta virt. eigenvalues -- 3.86704 3.87568 3.88028 3.91247 3.92771 Beta virt. eigenvalues -- 3.94060 3.94663 3.95606 3.99250 3.99392 Beta virt. eigenvalues -- 3.99846 4.01348 4.01992 4.02489 4.04089 Beta virt. eigenvalues -- 4.04222 4.07545 4.08290 4.09334 4.09872 Beta virt. eigenvalues -- 4.13217 4.13350 4.13914 4.16712 4.17608 Beta virt. eigenvalues -- 4.19079 4.21742 4.23262 4.23526 4.24176 Beta virt. eigenvalues -- 4.26141 4.28481 4.29671 4.30795 4.32800 Beta virt. eigenvalues -- 4.33171 4.34611 4.36389 4.37334 4.38709 Beta virt. eigenvalues -- 4.40625 4.41510 4.43802 4.44602 4.47027 Beta virt. eigenvalues -- 4.48124 4.49106 4.51283 4.52554 4.54299 Beta virt. eigenvalues -- 4.55300 4.58473 4.59246 4.59956 4.61162 Beta virt. eigenvalues -- 4.61902 4.64086 4.65079 4.66086 4.67191 Beta virt. eigenvalues -- 4.67847 4.71153 4.73549 4.74357 4.75778 Beta virt. eigenvalues -- 4.76792 4.77505 4.79875 4.84250 4.84375 Beta virt. eigenvalues -- 4.87033 4.89755 4.91334 4.92171 4.93307 Beta virt. eigenvalues -- 4.95765 4.97810 4.98228 4.99446 5.00965 Beta virt. eigenvalues -- 5.01926 5.02990 5.05228 5.06767 5.07627 Beta virt. eigenvalues -- 5.09239 5.10095 5.13081 5.13817 5.14714 Beta virt. eigenvalues -- 5.18448 5.18601 5.20526 5.21184 5.22108 Beta virt. eigenvalues -- 5.22906 5.25357 5.27271 5.27901 5.30411 Beta virt. eigenvalues -- 5.34748 5.36980 5.37476 5.39959 5.42377 Beta virt. eigenvalues -- 5.44148 5.44320 5.48182 5.50355 5.52444 Beta virt. eigenvalues -- 5.54587 5.59184 5.61078 5.62170 5.63128 Beta virt. eigenvalues -- 5.67162 5.72826 5.77053 5.78389 5.83669 Beta virt. eigenvalues -- 5.85507 5.87589 5.88867 5.91236 5.93665 Beta virt. eigenvalues -- 5.94533 5.96687 6.02664 6.03365 6.12559 Beta virt. eigenvalues -- 6.14234 6.23712 6.27369 6.30237 6.34095 Beta virt. eigenvalues -- 6.35162 6.39598 6.41240 6.46981 6.47393 Beta virt. eigenvalues -- 6.50800 6.52304 6.53834 6.56007 6.56972 Beta virt. eigenvalues -- 6.61745 6.62876 6.66567 6.67304 6.69325 Beta virt. eigenvalues -- 6.70451 6.73579 6.75230 6.77051 6.80669 Beta virt. eigenvalues -- 6.86863 6.87714 6.88789 6.93937 6.95434 Beta virt. eigenvalues -- 6.96315 6.97823 7.01266 7.02261 7.05536 Beta virt. eigenvalues -- 7.06021 7.09910 7.11634 7.13163 7.15056 Beta virt. eigenvalues -- 7.20466 7.26359 7.28404 7.33968 7.40495 Beta virt. eigenvalues -- 7.43452 7.50789 7.58093 7.63554 7.67454 Beta virt. eigenvalues -- 7.75166 7.81673 7.97920 8.00829 8.17784 Beta virt. eigenvalues -- 8.35797 8.42015 14.28940 14.82634 15.04375 Beta virt. eigenvalues -- 15.43099 17.21847 17.41201 17.96063 18.43197 Beta virt. eigenvalues -- 18.83794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.356228 0.428273 0.374686 0.432847 -0.391324 -0.037988 2 H 0.428273 0.401876 -0.047649 0.036043 -0.024513 -0.002026 3 H 0.374686 -0.047649 0.427692 -0.034303 -0.078889 -0.006892 4 H 0.432847 0.036043 -0.034303 0.396596 -0.025533 -0.027034 5 C -0.391324 -0.024513 -0.078889 -0.025533 6.911828 0.152466 6 H -0.037988 -0.002026 -0.006892 -0.027034 0.152466 0.543027 7 C -0.012136 -0.026285 0.008934 0.007893 -0.373965 -0.128015 8 H -0.034949 -0.011759 0.006784 -0.002099 -0.196288 -0.062374 9 C -0.088072 -0.009477 0.001808 -0.005692 0.150201 0.034113 10 H -0.022415 -0.003861 0.004917 -0.003028 0.007003 -0.009549 11 C 0.006624 0.001176 0.000359 0.000398 -0.054074 0.002198 12 H -0.000627 -0.000212 -0.000023 -0.000070 0.008181 0.000229 13 H 0.001555 0.000069 0.000440 0.000085 -0.000211 -0.000071 14 H 0.000009 0.000633 -0.000822 0.000158 0.009365 0.001302 15 O 0.046194 0.007693 0.002987 0.018209 -0.559122 0.047861 16 O 0.014113 -0.004982 0.004974 -0.005347 -0.112691 0.031117 17 H -0.002623 -0.000471 0.000145 0.000176 0.029102 0.002599 18 H -0.005561 -0.014854 0.006519 -0.006143 -0.120594 0.040328 19 O -0.001657 0.001035 -0.005251 0.000846 0.031545 -0.008926 20 O 0.031624 -0.002189 0.024556 -0.004057 -0.288774 -0.027648 7 8 9 10 11 12 1 C -0.012136 -0.034949 -0.088072 -0.022415 0.006624 -0.000627 2 H -0.026285 -0.011759 -0.009477 -0.003861 0.001176 -0.000212 3 H 0.008934 0.006784 0.001808 0.004917 0.000359 -0.000023 4 H 0.007893 -0.002099 -0.005692 -0.003028 0.000398 -0.000070 5 C -0.373965 -0.196288 0.150201 0.007003 -0.054074 0.008181 6 H -0.128015 -0.062374 0.034113 -0.009549 0.002198 0.000229 7 C 6.282909 0.494396 -0.169582 -0.008471 0.112900 -0.013741 8 H 0.494396 0.718016 -0.010192 0.048305 -0.051983 -0.032229 9 C -0.169582 -0.010192 5.572095 0.360789 -0.323568 -0.032041 10 H -0.008471 0.048305 0.360789 0.567044 -0.139963 -0.004963 11 C 0.112900 -0.051983 -0.323568 -0.139963 6.252176 0.398481 12 H -0.013741 -0.032229 -0.032041 -0.004963 0.398481 0.402646 13 H -0.001724 -0.002733 -0.052907 -0.028079 0.448195 -0.002178 14 H 0.001121 -0.006544 0.002706 -0.001705 0.391436 -0.000935 15 O 0.124298 0.054542 0.004383 0.003019 0.000986 0.000096 16 O 0.014838 -0.081288 0.002900 -0.007299 0.005294 -0.001199 17 H -0.011305 -0.001224 0.001940 -0.000993 -0.000099 -0.000876 18 H 0.201226 -0.129864 0.070107 -0.042018 0.021318 0.006508 19 O 0.086227 0.009530 -0.128533 -0.091556 0.089191 0.019193 20 O 0.079008 0.001367 -0.031643 0.002721 -0.018001 -0.002714 13 14 15 16 17 18 1 C 0.001555 0.000009 0.046194 0.014113 -0.002623 -0.005561 2 H 0.000069 0.000633 0.007693 -0.004982 -0.000471 -0.014854 3 H 0.000440 -0.000822 0.002987 0.004974 0.000145 0.006519 4 H 0.000085 0.000158 0.018209 -0.005347 0.000176 -0.006143 5 C -0.000211 0.009365 -0.559122 -0.112691 0.029102 -0.120594 6 H -0.000071 0.001302 0.047861 0.031117 0.002599 0.040328 7 C -0.001724 0.001121 0.124298 0.014838 -0.011305 0.201226 8 H -0.002733 -0.006544 0.054542 -0.081288 -0.001224 -0.129864 9 C -0.052907 0.002706 0.004383 0.002900 0.001940 0.070107 10 H -0.028079 -0.001705 0.003019 -0.007299 -0.000993 -0.042018 11 C 0.448195 0.391436 0.000986 0.005294 -0.000099 0.021318 12 H -0.002178 -0.000935 0.000096 -0.001199 -0.000876 0.006508 13 H 0.382141 -0.006437 -0.000059 0.000659 0.000080 0.003259 14 H -0.006437 0.358794 -0.001122 0.000613 0.000140 -0.013024 15 O -0.000059 -0.001122 8.864562 -0.162932 0.033318 0.021703 16 O 0.000659 0.000613 -0.162932 8.397875 0.210521 0.018976 17 H 0.000080 0.000140 0.033318 0.210521 0.539811 0.001167 18 H 0.003259 -0.013024 0.021703 0.018976 0.001167 0.607826 19 O 0.015678 -0.007119 0.000820 -0.005168 0.003933 -0.008115 20 O -0.001864 0.001442 0.036409 -0.004835 -0.002813 -0.005850 19 20 1 C -0.001657 0.031624 2 H 0.001035 -0.002189 3 H -0.005251 0.024556 4 H 0.000846 -0.004057 5 C 0.031545 -0.288774 6 H -0.008926 -0.027648 7 C 0.086227 0.079008 8 H 0.009530 0.001367 9 C -0.128533 -0.031643 10 H -0.091556 0.002721 11 C 0.089191 -0.018001 12 H 0.019193 -0.002714 13 H 0.015678 -0.001864 14 H -0.007119 0.001442 15 O 0.000820 0.036409 16 O -0.005168 -0.004835 17 H 0.003933 -0.002813 18 H -0.008115 -0.005850 19 O 8.686467 -0.202520 20 O -0.202520 8.972411 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.010305 0.002253 -0.004441 0.008735 -0.042669 -0.002880 2 H 0.002253 0.008925 0.000347 -0.001873 0.006361 -0.001423 3 H -0.004441 0.000347 -0.000161 0.002822 -0.004423 0.000090 4 H 0.008735 -0.001873 0.002822 0.004968 -0.021898 0.001048 5 C -0.042669 0.006361 -0.004423 -0.021898 0.899317 0.053814 6 H -0.002880 -0.001423 0.000090 0.001048 0.053814 -0.064490 7 C 0.022290 -0.002780 0.004082 0.002589 -0.178231 -0.006211 8 H -0.000454 0.000547 -0.000221 -0.000081 0.021305 0.001796 9 C -0.004026 0.001772 -0.001388 -0.001182 0.074828 0.003792 10 H 0.000540 0.000140 0.000193 -0.000033 -0.007664 -0.002063 11 C -0.000204 -0.000441 0.000179 0.000097 -0.015544 -0.001902 12 H 0.000057 -0.000028 0.000001 0.000009 -0.002992 -0.000140 13 H -0.000128 -0.000031 -0.000029 0.000000 -0.001657 0.000097 14 H 0.000155 -0.000014 0.000059 0.000002 0.000561 -0.000204 15 O 0.011957 -0.000332 0.001003 0.003496 -0.075604 -0.007612 16 O 0.001758 -0.000245 -0.000078 0.000445 -0.022891 0.001328 17 H -0.000906 0.000059 -0.000044 -0.000088 0.009314 0.000364 18 H -0.000184 0.000684 -0.000644 -0.000235 0.000226 -0.000568 19 O -0.001857 0.000114 -0.000249 -0.000457 0.039987 0.003793 20 O 0.011834 -0.000582 0.002551 0.002630 -0.181685 -0.059358 7 8 9 10 11 12 1 C 0.022290 -0.000454 -0.004026 0.000540 -0.000204 0.000057 2 H -0.002780 0.000547 0.001772 0.000140 -0.000441 -0.000028 3 H 0.004082 -0.000221 -0.001388 0.000193 0.000179 0.000001 4 H 0.002589 -0.000081 -0.001182 -0.000033 0.000097 0.000009 5 C -0.178231 0.021305 0.074828 -0.007664 -0.015544 -0.002992 6 H -0.006211 0.001796 0.003792 -0.002063 -0.001902 -0.000140 7 C 0.112187 -0.021124 -0.060899 0.009804 0.017317 0.004226 8 H -0.021124 0.001356 0.005748 0.000155 -0.003652 -0.000320 9 C -0.060899 0.005748 0.100282 -0.005722 -0.024995 -0.007179 10 H 0.009804 0.000155 -0.005722 -0.000936 0.001520 0.000089 11 C 0.017317 -0.003652 -0.024995 0.001520 0.010482 0.002681 12 H 0.004226 -0.000320 -0.007179 0.000089 0.002681 0.000967 13 H 0.003034 -0.000289 -0.008710 0.000927 0.003664 0.001061 14 H -0.002110 0.000474 0.005815 -0.000522 -0.002916 -0.000908 15 O 0.008621 -0.001135 -0.003455 0.000187 0.000449 0.000016 16 O 0.012732 -0.003232 -0.003654 -0.000154 0.000954 0.000185 17 H -0.003500 0.000265 0.001402 0.000083 -0.000331 -0.000069 18 H -0.001158 0.003047 0.004045 -0.000559 -0.002951 -0.000598 19 O -0.021893 0.002193 -0.010031 -0.002069 0.000817 0.000273 20 O 0.070235 -0.002861 -0.024482 0.006910 0.010531 0.001345 13 14 15 16 17 18 1 C -0.000128 0.000155 0.011957 0.001758 -0.000906 -0.000184 2 H -0.000031 -0.000014 -0.000332 -0.000245 0.000059 0.000684 3 H -0.000029 0.000059 0.001003 -0.000078 -0.000044 -0.000644 4 H 0.000000 0.000002 0.003496 0.000445 -0.000088 -0.000235 5 C -0.001657 0.000561 -0.075604 -0.022891 0.009314 0.000226 6 H 0.000097 -0.000204 -0.007612 0.001328 0.000364 -0.000568 7 C 0.003034 -0.002110 0.008621 0.012732 -0.003500 -0.001158 8 H -0.000289 0.000474 -0.001135 -0.003232 0.000265 0.003047 9 C -0.008710 0.005815 -0.003455 -0.003654 0.001402 0.004045 10 H 0.000927 -0.000522 0.000187 -0.000154 0.000083 -0.000559 11 C 0.003664 -0.002916 0.000449 0.000954 -0.000331 -0.002951 12 H 0.001061 -0.000908 0.000016 0.000185 -0.000069 -0.000598 13 H -0.000382 -0.000276 0.000042 0.000033 -0.000027 -0.000210 14 H -0.000276 -0.000142 0.000014 -0.000003 0.000012 0.000311 15 O 0.000042 0.000014 0.143643 -0.005428 -0.001021 -0.000074 16 O 0.000033 -0.000003 -0.005428 0.011134 -0.001665 -0.000338 17 H -0.000027 0.000012 -0.001021 -0.001665 0.002626 -0.000101 18 H -0.000210 0.000311 -0.000074 -0.000338 -0.000101 0.019618 19 O 0.002139 -0.000400 -0.003260 -0.001672 0.000951 0.000693 20 O 0.000355 -0.000318 0.016944 0.003604 -0.002499 -0.000369 19 20 1 C -0.001857 0.011834 2 H 0.000114 -0.000582 3 H -0.000249 0.002551 4 H -0.000457 0.002630 5 C 0.039987 -0.181685 6 H 0.003793 -0.059358 7 C -0.021893 0.070235 8 H 0.002193 -0.002861 9 C -0.010031 -0.024482 10 H -0.002069 0.006910 11 C 0.000817 0.010531 12 H 0.000273 0.001345 13 H 0.002139 0.000355 14 H -0.000400 -0.000318 15 O -0.003260 0.016944 16 O -0.001672 0.003604 17 H 0.000951 -0.002499 18 H 0.000693 -0.000369 19 O 0.068431 -0.031436 20 O -0.031436 0.539374 Mulliken charges and spin densities: 1 2 1 C -1.094801 -0.008476 2 H 0.271480 0.013454 3 H 0.309028 -0.000353 4 H 0.220055 0.000993 5 C 0.926287 0.550454 6 H 0.455280 -0.080728 7 C -0.668524 -0.030791 8 H 0.290586 0.003517 9 C 0.650664 0.041959 10 H 0.370100 0.000824 11 C -1.143046 -0.004245 12 H 0.256477 -0.001324 13 H 0.244101 -0.000387 14 H 0.269987 -0.000411 15 O -0.543845 0.088451 16 O -0.316137 -0.007185 17 H 0.197473 0.004826 18 H 0.347087 0.020633 19 O -0.485619 0.046066 20 O -0.556632 0.362723 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.294238 0.005618 5 C 0.926287 0.550454 7 C -0.030852 -0.006640 9 C 1.020764 0.042783 11 C -0.372481 -0.006367 15 O -0.543845 0.088451 16 O -0.118664 -0.002359 19 O -0.485619 0.046066 20 O -0.101352 0.281995 APT charges: 1 1 C -2.350430 2 H 0.748720 3 H 0.460065 4 H 0.735937 5 C 0.675333 6 H 0.564165 7 C -1.243719 8 H 0.561739 9 C 0.324360 10 H 0.728344 11 C -2.567715 12 H 0.519487 13 H 0.834367 14 H 0.689177 15 O -0.361922 16 O -0.702935 17 H 0.641405 18 H 0.666932 19 O -0.373578 20 O -0.549732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.405707 5 C 0.675333 7 C -0.015047 9 C 1.052704 11 C -0.524685 15 O -0.361922 16 O -0.061531 19 O -0.373578 20 O 0.014433 Electronic spatial extent (au): = 1334.6665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0598 Y= 1.6003 Z= -1.8841 Tot= 2.4727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6333 YY= -51.7211 ZZ= -58.5616 XY= 0.3567 XZ= 6.8084 YZ= -2.9948 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3387 YY= 3.2509 ZZ= -3.5896 XY= 0.3567 XZ= 6.8084 YZ= -2.9948 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6912 YYY= -11.3582 ZZZ= -4.1648 XYY= 7.4694 XXY= 2.3485 XXZ= 5.9162 XZZ= 8.2587 YZZ= -3.7888 YYZ= 7.8489 XYZ= -7.2032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.6316 YYYY= -372.6809 ZZZZ= -343.4626 XXXY= -6.9296 XXXZ= 7.2110 YYYX= -18.1219 YYYZ= -13.4447 ZZZX= -0.6594 ZZZY= -5.5668 XXYY= -217.8750 XXZZ= -212.8665 YYZZ= -114.5793 XXYZ= -8.7733 YYXZ= 11.5787 ZZXY= -6.6516 N-N= 5.072885218956D+02 E-N=-2.181364007564D+03 KE= 4.946432542718D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.357 4.158 94.034 -4.848 -1.500 96.680 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00363 -4.08315 -1.45697 -1.36199 2 H(1) 0.01195 53.39824 19.05382 17.81174 3 H(1) 0.00147 6.57299 2.34541 2.19251 4 H(1) 0.00247 11.04981 3.94285 3.68582 5 C(13) 0.09996 112.37012 40.09645 37.48264 6 H(1) -0.01835 -82.00300 -29.26071 -27.35326 7 C(13) 0.02286 25.70383 9.17176 8.57387 8 H(1) -0.00017 -0.77059 -0.27496 -0.25704 9 C(13) -0.00102 -1.14415 -0.40826 -0.38165 10 H(1) 0.00030 1.33864 0.47766 0.44652 11 C(13) -0.00196 -2.19839 -0.78444 -0.73330 12 H(1) 0.00001 0.03335 0.01190 0.01112 13 H(1) -0.00009 -0.41046 -0.14646 -0.13691 14 H(1) -0.00013 -0.59561 -0.21253 -0.19867 15 O(17) 0.01650 -9.99954 -3.56809 -3.33549 16 O(17) 0.02763 -16.75039 -5.97696 -5.58733 17 H(1) 0.00145 6.50073 2.31962 2.16841 18 H(1) 0.01408 62.93146 22.45551 20.99167 19 O(17) 0.01436 -8.70336 -3.10558 -2.90313 20 O(17) 0.04095 -24.82442 -8.85797 -8.28054 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003642 0.011700 -0.008058 2 Atom -0.002466 0.003450 -0.000983 3 Atom -0.007363 0.012909 -0.005546 4 Atom 0.002668 0.002830 -0.005497 5 Atom -0.273651 -0.298181 0.571833 6 Atom 0.017346 -0.106549 0.089203 7 Atom -0.009891 -0.026939 0.036830 8 Atom -0.003140 -0.000491 0.003631 9 Atom 0.012227 -0.021234 0.009007 10 Atom 0.002967 -0.000922 -0.002045 11 Atom 0.001539 -0.002464 0.000925 12 Atom 0.001369 -0.001480 0.000110 13 Atom 0.002890 -0.002037 -0.000853 14 Atom 0.001864 -0.001995 0.000130 15 Atom -0.274775 -0.240812 0.515587 16 Atom -0.003095 0.002977 0.000118 17 Atom -0.003119 0.008348 -0.005229 18 Atom -0.002551 -0.001671 0.004221 19 Atom 0.187602 -0.156521 -0.031081 20 Atom 0.434466 -0.839343 0.404878 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013076 -0.005137 -0.008682 2 Atom 0.004803 -0.003125 -0.004253 3 Atom -0.000062 -0.000817 -0.000723 4 Atom 0.009645 0.001756 0.003273 5 Atom 0.053734 -0.244542 -0.182615 6 Atom 0.023749 -0.151649 -0.027384 7 Atom 0.001319 0.020433 0.004339 8 Atom 0.004674 0.005354 0.006708 9 Atom 0.002671 -0.014632 -0.004479 10 Atom -0.005843 0.002353 -0.003524 11 Atom 0.000341 0.001937 -0.000190 12 Atom 0.001901 0.002082 0.001132 13 Atom 0.000241 0.001894 -0.000101 14 Atom -0.000014 0.002090 -0.000181 15 Atom -0.012413 -0.133905 0.176417 16 Atom -0.004346 -0.006525 -0.028742 17 Atom -0.003856 -0.000990 -0.002619 18 Atom -0.000241 0.005748 -0.004082 19 Atom -0.088790 -0.227030 0.004922 20 Atom -0.040787 -1.264218 0.061350 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0114 -1.536 -0.548 -0.512 0.4877 0.0514 0.8715 1 C(13) Bbb -0.0111 -1.486 -0.530 -0.496 0.7337 -0.5651 -0.3772 Bcc 0.0225 3.021 1.078 1.008 0.4731 0.8234 -0.3133 Baa -0.0054 -2.862 -1.021 -0.955 0.8899 -0.3359 0.3087 2 H(1) Bbb -0.0035 -1.894 -0.676 -0.632 -0.0772 0.5560 0.8276 Bcc 0.0089 4.755 1.697 1.586 0.4497 0.7603 -0.4688 Baa -0.0077 -4.098 -1.462 -1.367 0.9321 0.0155 0.3620 3 H(1) Bbb -0.0053 -2.804 -1.001 -0.935 -0.3623 0.0358 0.9314 Bcc 0.0129 6.903 2.463 2.302 -0.0015 0.9992 -0.0390 Baa -0.0076 -4.075 -1.454 -1.359 -0.5069 0.6456 -0.5712 4 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 -0.5242 0.2952 0.7988 Bcc 0.0131 6.978 2.490 2.328 0.6843 0.7043 0.1888 Baa -0.3422 -45.923 -16.386 -15.318 0.8346 -0.5386 0.1157 5 C(13) Bbb -0.3325 -44.614 -15.919 -14.882 0.4882 0.8204 0.2977 Bcc 0.6747 90.537 32.306 30.200 -0.2552 -0.1920 0.9476 Baa -0.1110 -59.207 -21.127 -19.749 -0.2182 0.9754 -0.0319 6 H(1) Bbb -0.1023 -54.559 -19.468 -18.199 0.7563 0.1896 0.6262 Bcc 0.2132 113.765 40.594 37.948 -0.6168 -0.1125 0.7790 Baa -0.0272 -3.654 -1.304 -1.219 0.0060 0.9976 -0.0695 7 C(13) Bbb -0.0176 -2.356 -0.841 -0.786 0.9365 -0.0300 -0.3494 Bcc 0.0448 6.010 2.145 2.005 0.3507 0.0630 0.9344 Baa -0.0067 -3.571 -1.274 -1.191 0.8361 -0.5425 -0.0811 8 H(1) Bbb -0.0052 -2.791 -0.996 -0.931 -0.3457 -0.6358 0.6901 Bcc 0.0119 6.361 2.270 2.122 0.4260 0.5490 0.7191 Baa -0.0219 -2.938 -1.048 -0.980 -0.0200 0.9908 0.1341 9 C(13) Bbb -0.0040 -0.533 -0.190 -0.178 0.6756 -0.0855 0.7323 Bcc 0.0259 3.471 1.238 1.158 0.7370 0.1053 -0.6677 Baa -0.0059 -3.174 -1.132 -1.059 0.3909 0.7880 0.4757 10 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 -0.5520 -0.2130 0.8062 Bcc 0.0087 4.627 1.651 1.544 0.7366 -0.5777 0.3517 Baa -0.0025 -0.341 -0.122 -0.114 -0.1463 0.9799 0.1355 11 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 -0.6313 -0.1979 0.7498 Bcc 0.0032 0.429 0.153 0.143 0.7616 0.0242 0.6476 Baa -0.0024 -1.299 -0.464 -0.433 -0.4199 0.9056 -0.0595 12 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 -0.5094 -0.1810 0.8413 Bcc 0.0038 2.043 0.729 0.681 0.7511 0.3836 0.5373 Baa -0.0021 -1.129 -0.403 -0.377 -0.1686 0.9298 0.3273 13 H(1) Bbb -0.0016 -0.838 -0.299 -0.280 -0.3467 -0.3668 0.8633 Bcc 0.0037 1.967 0.702 0.656 0.9227 0.0321 0.3842 Baa -0.0020 -1.080 -0.385 -0.360 -0.0851 0.9826 0.1650 14 H(1) Bbb -0.0012 -0.661 -0.236 -0.221 -0.5496 -0.1844 0.8148 Bcc 0.0033 1.741 0.621 0.581 0.8311 -0.0213 0.5558 Baa -0.3063 22.161 7.908 7.392 0.8349 -0.4943 0.2421 15 O(17) Bbb -0.2694 19.493 6.955 6.502 0.5282 0.8433 -0.0994 Bcc 0.5756 -41.654 -14.863 -13.894 -0.1550 0.2109 0.9651 Baa -0.0295 2.134 0.761 0.712 0.2811 0.6569 0.6996 16 O(17) Bbb -0.0009 0.064 0.023 0.021 0.9588 -0.2238 -0.1751 Bcc 0.0304 -2.198 -0.784 -0.733 0.0415 0.7200 -0.6927 Baa -0.0067 -3.592 -1.282 -1.198 0.5139 0.2726 0.8134 17 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.8138 0.1451 -0.5627 Bcc 0.0099 5.258 1.876 1.754 -0.2715 0.9511 -0.1473 Baa -0.0067 -3.550 -1.267 -1.184 0.7349 -0.4081 -0.5416 18 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 0.5238 0.8489 0.0711 Bcc 0.0088 4.703 1.678 1.569 0.4308 -0.3360 0.8376 Baa -0.2139 15.475 5.522 5.162 0.4695 0.6785 0.5649 19 O(17) Bbb -0.1286 9.306 3.320 3.104 -0.2615 0.7180 -0.6450 Bcc 0.3425 -24.781 -8.842 -8.266 0.8433 -0.1551 -0.5146 Baa -0.8581 62.089 22.155 20.711 -0.5096 0.6678 -0.5425 20 O(17) Bbb -0.8280 59.912 21.378 19.984 0.4848 0.7438 0.4601 Bcc 1.6860 -122.000 -43.533 -40.695 0.7108 -0.0286 -0.7028 --------------------------------------------------------------------------------- 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 -0.000893009 -0.000269307 0.000270324 2 1 -0.001908234 -0.001823716 0.003509513 3 1 0.002146676 -0.003089568 -0.000871415 4 1 -0.003179703 -0.000900610 -0.002439474 5 6 0.005686746 -0.002962578 -0.006395147 6 1 -0.009414388 -0.000646585 0.007774285 7 6 -0.001156494 0.000801469 0.001046151 8 1 -0.000264249 0.003190636 0.001658025 9 6 0.002049897 -0.004491351 0.005260921 10 1 0.000792920 -0.002863765 -0.001261258 11 6 0.001031438 0.000649364 0.000050518 12 1 0.000289753 0.003627463 0.001083479 13 1 0.003625522 -0.000248888 -0.001926261 14 1 0.000913724 -0.001908313 0.003422404 15 8 -0.012587124 -0.009512870 0.002074687 16 8 0.005990552 0.013839548 0.011131386 17 1 -0.001630520 0.003423892 -0.011523992 18 1 0.000431471 -0.002391156 0.003613816 19 8 0.009648200 0.011014993 0.000684582 20 8 -0.001573179 -0.005438657 -0.017162546 ------------------------------------------------------------------- Cartesian Forces: Max 0.017162546 RMS 0.005359220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017750175 RMS 0.004125691 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17409 0.00088 0.00197 0.00258 0.00423 Eigenvalues --- 0.01071 0.02162 0.02644 0.03523 0.03642 Eigenvalues --- 0.03936 0.04316 0.04427 0.04486 0.05532 Eigenvalues --- 0.05626 0.05805 0.07143 0.07386 0.10317 Eigenvalues --- 0.11518 0.12090 0.12300 0.12883 0.14117 Eigenvalues --- 0.14567 0.14974 0.16761 0.17658 0.18579 Eigenvalues --- 0.19587 0.22026 0.23762 0.24370 0.26104 Eigenvalues --- 0.27188 0.28476 0.29392 0.30300 0.31594 Eigenvalues --- 0.31974 0.32472 0.32883 0.33076 0.33206 Eigenvalues --- 0.33396 0.33783 0.33816 0.33942 0.42489 Eigenvalues --- 0.47505 0.57907 0.78622 1.55982 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94799 0.15930 0.09425 -0.08701 0.08543 D14 D10 A12 D9 D33 1 0.06760 -0.05684 -0.05310 0.05034 0.04810 RFO step: Lambda0=5.772737467D-04 Lambda=-4.50716005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05530015 RMS(Int)= 0.00286503 Iteration 2 RMS(Cart)= 0.00273369 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07743 -0.00429 0.00000 -0.01291 -0.01291 2.06453 R2 2.06899 -0.00378 0.00000 -0.01080 -0.01080 2.05819 R3 2.06825 -0.00405 0.00000 -0.01176 -0.01176 2.05649 R4 2.85846 -0.00709 0.00000 -0.01868 -0.01868 2.83978 R5 2.88153 -0.00777 0.00000 -0.01901 -0.01901 2.86252 R6 2.64471 -0.01140 0.00000 -0.02097 -0.02097 2.62374 R7 2.26496 -0.01222 0.00000 0.04859 0.04859 2.31355 R8 2.06532 -0.00358 0.00000 -0.00982 -0.00982 2.05550 R9 2.92463 -0.00734 0.00000 -0.02104 -0.02104 2.90359 R10 2.08010 -0.00431 0.00000 -0.01396 -0.01396 2.06614 R11 2.07624 -0.00318 0.00000 -0.00807 -0.00807 2.06817 R12 2.87696 -0.00672 0.00000 -0.02035 -0.02035 2.85662 R13 2.71403 -0.01005 0.00000 -0.02908 -0.02908 2.68495 R14 2.07035 -0.00374 0.00000 -0.01065 -0.01065 2.05970 R15 2.06827 -0.00408 0.00000 -0.01163 -0.01163 2.05664 R16 2.07083 -0.00400 0.00000 -0.01202 -0.01202 2.05882 R17 2.74323 -0.01775 0.00000 -0.06835 -0.06835 2.67488 R18 1.84741 -0.01209 0.00000 -0.02332 -0.02332 1.82409 R19 2.69047 -0.01567 0.00000 -0.07015 -0.07015 2.62033 A1 1.89014 0.00083 0.00000 0.00256 0.00254 1.89268 A2 1.89111 0.00092 0.00000 0.00545 0.00545 1.89656 A3 1.93377 -0.00099 0.00000 -0.00416 -0.00416 1.92960 A4 1.89344 0.00072 0.00000 0.00326 0.00326 1.89670 A5 1.91176 -0.00086 0.00000 -0.00495 -0.00496 1.90680 A6 1.94239 -0.00053 0.00000 -0.00180 -0.00180 1.94059 A7 2.06396 -0.00133 0.00000 -0.01522 -0.01522 2.04874 A8 1.86765 0.00134 0.00000 0.01548 0.01549 1.88314 A9 2.04070 0.00036 0.00000 0.00188 0.00193 2.04263 A10 1.90149 0.00076 0.00000 0.00494 0.00490 1.90640 A11 1.96460 -0.00191 0.00000 -0.01173 -0.01174 1.95287 A12 1.91145 0.00015 0.00000 0.00200 0.00199 1.91344 A13 1.89396 0.00025 0.00000 -0.00213 -0.00213 1.89183 A14 1.89310 0.00001 0.00000 0.00430 0.00429 1.89739 A15 1.89794 0.00080 0.00000 0.00311 0.00311 1.90105 A16 1.92699 0.00026 0.00000 -0.00399 -0.00399 1.92300 A17 1.97285 -0.00153 0.00000 -0.00516 -0.00515 1.96770 A18 1.89063 0.00059 0.00000 -0.00534 -0.00532 1.88532 A19 1.93050 0.00056 0.00000 0.00217 0.00213 1.93263 A20 1.87873 -0.00003 0.00000 0.00382 0.00378 1.88251 A21 1.86013 0.00022 0.00000 0.00924 0.00922 1.86934 A22 1.93331 -0.00079 0.00000 -0.00545 -0.00545 1.92786 A23 1.92877 -0.00044 0.00000 0.00161 0.00161 1.93039 A24 1.92069 -0.00039 0.00000 -0.00246 -0.00247 1.91822 A25 1.89549 0.00065 0.00000 0.00283 0.00283 1.89832 A26 1.89140 0.00052 0.00000 0.00094 0.00092 1.89232 A27 1.89320 0.00051 0.00000 0.00275 0.00275 1.89595 A28 1.93231 -0.00422 0.00000 -0.00515 -0.00515 1.92716 A29 1.76486 -0.00117 0.00000 0.02000 0.02000 1.78485 A30 1.88191 -0.00139 0.00000 0.00626 0.00626 1.88818 A31 1.74218 -0.00007 0.00000 0.00673 0.00673 1.74891 D1 -1.15510 -0.00024 0.00000 -0.00303 -0.00301 -1.15811 D2 1.19387 0.00042 0.00000 0.00151 0.00149 1.19536 D3 0.92905 -0.00038 0.00000 -0.00560 -0.00557 0.92348 D4 -3.00517 0.00028 0.00000 -0.00105 -0.00107 -3.00624 D5 3.02271 -0.00038 0.00000 -0.00591 -0.00588 3.01683 D6 -0.91151 0.00028 0.00000 -0.00136 -0.00138 -0.91289 D7 2.55424 0.00078 0.00000 -0.01505 -0.01503 2.53921 D8 -1.62733 0.00038 0.00000 -0.02189 -0.02189 -1.64923 D9 0.48619 0.00023 0.00000 -0.02433 -0.02434 0.46186 D10 0.28189 -0.00027 0.00000 -0.02482 -0.02481 0.25708 D11 2.38350 -0.00066 0.00000 -0.03166 -0.03167 2.35183 D12 -1.78616 -0.00081 0.00000 -0.03411 -0.03411 -1.82027 D13 3.09764 0.00011 0.00000 -0.02089 -0.02093 3.07671 D14 -0.82439 -0.00013 0.00000 -0.02550 -0.02547 -0.84986 D15 1.16182 0.00004 0.00000 -0.00076 -0.00077 1.16104 D16 -2.94854 -0.00016 0.00000 -0.00481 -0.00482 -2.95336 D17 -0.89136 -0.00042 0.00000 0.00006 0.00005 -0.89131 D18 -3.01542 -0.00005 0.00000 -0.00347 -0.00346 -3.01888 D19 -0.84259 -0.00026 0.00000 -0.00752 -0.00751 -0.85011 D20 1.21458 -0.00052 0.00000 -0.00265 -0.00264 1.21195 D21 -0.95941 0.00054 0.00000 0.00221 0.00220 -0.95721 D22 1.21342 0.00034 0.00000 -0.00185 -0.00185 1.21157 D23 -3.01259 0.00008 0.00000 0.00303 0.00303 -3.00957 D24 1.03644 0.00010 0.00000 0.00297 0.00297 1.03941 D25 3.13798 0.00011 0.00000 0.00400 0.00400 -3.14121 D26 -1.05471 0.00021 0.00000 0.00687 0.00686 -1.04785 D27 -3.07583 -0.00027 0.00000 -0.00447 -0.00447 -3.08030 D28 -0.97429 -0.00027 0.00000 -0.00343 -0.00344 -0.97774 D29 1.11621 -0.00016 0.00000 -0.00057 -0.00059 1.11562 D30 -1.03849 0.00011 0.00000 0.00648 0.00650 -1.03199 D31 1.06305 0.00012 0.00000 0.00752 0.00753 1.07058 D32 -3.12964 0.00022 0.00000 0.01038 0.01039 -3.11924 D33 1.20909 0.00113 0.00000 0.01438 0.01438 1.22348 D34 -0.87472 0.00051 0.00000 0.01993 0.01995 -0.85477 D35 -2.94625 -0.00024 0.00000 0.01058 0.01056 -2.93569 D36 -1.59352 0.00144 0.00000 0.17289 0.17289 -1.42063 D37 -0.91726 0.00069 0.00000 0.01817 0.01817 -0.89909 Item Value Threshold Converged? Maximum Force 0.017750 0.000450 NO RMS Force 0.004126 0.000300 NO Maximum Displacement 0.327765 0.001800 NO RMS Displacement 0.054828 0.001200 NO Predicted change in Energy=-2.079664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601407 1.810780 -0.126441 2 1 0 1.991992 2.072168 -1.112684 3 1 0 0.818104 2.521526 0.133399 4 1 0 2.406062 1.897700 0.601061 5 6 0 1.026809 0.422269 -0.137451 6 1 0 0.499848 0.240062 1.046853 7 6 0 -0.210909 0.187087 -0.978464 8 1 0 -0.174391 -0.816293 -1.396840 9 6 0 -1.499167 0.321123 -0.151845 10 1 0 -1.628843 1.355923 0.180036 11 6 0 -2.723841 -0.159515 -0.896334 12 1 0 -2.615488 -1.208787 -1.170700 13 1 0 -3.614348 -0.048803 -0.280548 14 1 0 -2.856242 0.422730 -1.807610 15 8 0 2.076533 -0.472631 -0.295437 16 8 0 1.603875 -1.805154 -0.227765 17 1 0 1.541289 -1.952427 0.724145 18 1 0 -0.239746 0.908610 -1.799437 19 8 0 -1.366326 -0.493903 1.004356 20 8 0 -0.422422 0.087312 1.837389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092500 0.000000 3 H 1.089146 1.769931 0.000000 4 H 1.088247 1.771670 1.769032 0.000000 5 C 1.502746 2.145885 2.126921 2.150496 0.000000 6 H 2.248823 3.201048 2.478056 2.565180 1.308993 7 C 2.578142 2.902468 2.782932 3.502803 1.514781 8 H 3.415975 3.621763 3.803644 4.244538 2.136113 9 C 3.439954 4.022134 3.208252 4.278232 2.528042 10 H 3.276483 3.910828 2.710785 4.092828 2.832842 11 C 4.814828 5.221714 4.560012 5.726275 3.870627 12 H 5.290602 5.656581 5.235023 6.164849 4.122412 13 H 5.539486 6.051613 5.140484 6.388383 4.667197 14 H 4.962223 5.168069 4.655457 5.972359 4.226999 15 O 2.338433 2.674143 3.276052 2.555536 1.388426 16 O 3.617354 3.995916 4.412259 3.878348 2.302732 17 H 3.858605 4.446846 4.570364 3.947969 2.578026 18 H 2.646256 2.608860 2.730640 3.706884 2.145434 19 O 3.923991 4.727037 3.824018 4.484788 2.805386 20 O 3.304974 4.297904 3.219920 3.578594 2.472339 6 7 8 9 10 6 H 0.000000 7 C 2.147066 0.000000 8 H 2.746292 1.087724 0.000000 9 C 2.332275 1.536513 2.144472 0.000000 10 H 2.554964 2.172288 3.052948 1.094427 0.000000 11 C 3.785209 2.538051 2.679843 1.511656 2.157347 12 H 4.089257 2.787009 2.482770 2.150550 3.061975 13 H 4.332672 3.482259 3.697088 2.151140 2.475403 14 H 4.409611 2.782229 2.982656 2.143254 2.515571 15 O 2.189888 2.476721 2.529398 3.665555 4.159266 16 O 2.650743 2.797502 2.346660 3.762404 4.539732 17 H 2.448622 3.247553 2.955154 3.896250 4.614214 18 H 3.015845 1.093354 1.772469 2.155422 2.459267 19 O 2.005770 2.393807 2.700072 1.420815 2.042124 20 O 1.224280 2.825548 3.367233 2.274004 2.410734 11 12 13 14 15 11 C 0.000000 12 H 1.089949 0.000000 13 H 1.088326 1.770778 0.000000 14 H 1.089478 1.767899 1.768894 0.000000 15 O 4.847959 4.829397 5.706661 5.236470 0.000000 16 O 4.678059 4.364379 5.506125 5.229916 1.415487 17 H 4.902226 4.628416 5.586930 5.602628 1.875055 18 H 2.850827 3.243892 3.822513 2.661240 3.087878 19 O 2.359510 2.608129 2.627298 3.311680 3.680108 20 O 3.581995 3.941828 3.833089 4.395680 3.332756 16 17 18 19 20 16 O 0.000000 17 H 0.965267 0.000000 18 H 3.637802 4.210236 0.000000 19 O 3.472693 3.264971 3.331289 0.000000 20 O 3.457191 3.042369 3.732881 1.386617 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 1.614012 1.802616 0.124172 2 1 0 2.001856 2.198278 -0.817414 3 1 0 0.839738 2.476564 0.488225 4 1 0 2.423572 1.777022 0.850972 5 6 0 1.024684 0.435524 -0.080762 6 1 0 0.502412 0.091286 1.069105 7 6 0 -0.220112 0.334778 -0.938023 8 1 0 -0.196550 -0.598931 -1.495495 9 6 0 -1.502263 0.361955 -0.091724 10 1 0 -1.619123 1.340008 0.385274 11 6 0 -2.736079 0.004376 -0.888555 12 1 0 -2.640375 -0.996002 -1.310543 13 1 0 -3.621927 0.034702 -0.257044 14 1 0 -2.867367 0.711966 -1.706506 15 8 0 2.063974 -0.437802 -0.372144 16 8 0 1.577610 -1.761699 -0.491931 17 1 0 1.518758 -2.042698 0.429652 18 1 0 -0.245865 1.166323 -1.647455 19 8 0 -1.371640 -0.610979 0.935433 20 8 0 -0.417017 -0.163772 1.836215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691852 1.1134686 1.0669794 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 513.8244297647 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 = 513.8123169296 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.71D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997300 -0.073283 -0.002975 0.003736 Ang= -8.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 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) = -497.828882451 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 0.000145639 0.000137211 -0.000143945 2 1 0.000018456 0.000032786 -0.000018573 3 1 -0.000015589 0.000014202 0.000000162 4 1 0.000002068 -0.000009581 0.000028481 5 6 0.000472189 0.000516091 -0.000274486 6 1 -0.000094824 -0.000149834 0.000504169 7 6 0.000025025 -0.000071716 -0.000257073 8 1 -0.000025577 0.000051773 -0.000130498 9 6 -0.000237190 0.000158771 -0.000351883 10 1 0.000060133 -0.000020791 -0.000002793 11 6 -0.000140724 0.000001978 -0.000031782 12 1 0.000007316 -0.000012507 0.000007057 13 1 -0.000027710 0.000014769 -0.000004188 14 1 0.000033194 -0.000013550 -0.000016380 15 8 0.000619656 0.001523462 -0.000726321 16 8 -0.000139604 -0.001915845 -0.000139593 17 1 -0.000304784 -0.000072320 0.000531754 18 1 -0.000097766 0.000070216 0.000049485 19 8 -0.000568116 -0.000690757 -0.000504859 20 8 0.000268205 0.000435640 0.001481266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001915845 RMS 0.000448882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247689 RMS 0.000712991 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.17127 -0.00197 0.00197 0.00252 0.00338 Eigenvalues --- 0.01066 0.02158 0.02643 0.03530 0.03637 Eigenvalues --- 0.03936 0.04318 0.04427 0.04484 0.05532 Eigenvalues --- 0.05626 0.05803 0.07144 0.07385 0.10315 Eigenvalues --- 0.11519 0.12089 0.12300 0.12879 0.14118 Eigenvalues --- 0.14568 0.14978 0.16831 0.17759 0.18579 Eigenvalues --- 0.19633 0.22058 0.23803 0.24390 0.26110 Eigenvalues --- 0.27304 0.28601 0.29475 0.30362 0.31588 Eigenvalues --- 0.31965 0.32465 0.32889 0.33077 0.33205 Eigenvalues --- 0.33396 0.33779 0.33820 0.33989 0.42698 Eigenvalues --- 0.47564 0.57916 0.78640 1.56769 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94884 -0.15301 -0.09179 0.08839 -0.08408 D14 D10 A12 D9 D33 1 -0.06753 0.06007 0.05255 -0.04837 -0.04813 RFO step: Lambda0=1.442165903D-05 Lambda=-2.16545786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13082057 RMS(Int)= 0.04295437 Iteration 2 RMS(Cart)= 0.03908214 RMS(Int)= 0.02130303 Iteration 3 RMS(Cart)= 0.03665282 RMS(Int)= 0.00369089 Iteration 4 RMS(Cart)= 0.00341612 RMS(Int)= 0.00002138 Iteration 5 RMS(Cart)= 0.00001487 RMS(Int)= 0.00001957 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06453 0.00003 0.00000 0.00002 0.00002 2.06455 R2 2.05819 0.00002 0.00000 0.00056 0.00056 2.05875 R3 2.05649 0.00002 0.00000 -0.00063 -0.00063 2.05586 R4 2.83978 0.00022 0.00000 -0.00044 -0.00044 2.83934 R5 2.86252 0.00027 0.00000 0.00727 0.00727 2.86979 R6 2.62374 0.00047 0.00000 -0.00087 -0.00087 2.62287 R7 2.31355 -0.00042 0.00000 0.02738 0.02738 2.34093 R8 2.05550 0.00000 0.00000 0.00052 0.00052 2.05602 R9 2.90359 0.00114 0.00000 0.00441 0.00441 2.90800 R10 2.06614 0.00001 0.00000 -0.00235 -0.00235 2.06379 R11 2.06817 -0.00003 0.00000 -0.00149 -0.00149 2.06667 R12 2.85662 0.00013 0.00000 -0.00045 -0.00045 2.85616 R13 2.68495 0.00140 0.00000 0.00588 0.00588 2.69083 R14 2.05970 0.00001 0.00000 -0.00011 -0.00011 2.05959 R15 2.05664 0.00002 0.00000 -0.00039 -0.00039 2.05625 R16 2.05882 0.00000 0.00000 -0.00019 -0.00019 2.05863 R17 2.67488 0.00204 0.00000 0.01897 0.01897 2.69385 R18 1.82409 0.00056 0.00000 0.01029 0.01029 1.83438 R19 2.62033 0.00143 0.00000 0.01222 0.01222 2.63254 A1 1.89268 -0.00002 0.00000 -0.00283 -0.00283 1.88985 A2 1.89656 0.00000 0.00000 0.00071 0.00071 1.89727 A3 1.92960 0.00005 0.00000 -0.00122 -0.00122 1.92838 A4 1.89670 0.00000 0.00000 0.00314 0.00314 1.89983 A5 1.90680 0.00000 0.00000 0.00036 0.00036 1.90716 A6 1.94059 -0.00003 0.00000 -0.00016 -0.00016 1.94043 A7 2.04874 -0.00011 0.00000 0.00771 0.00768 2.05642 A8 1.88314 0.00005 0.00000 0.01169 0.01169 1.89483 A9 2.04263 -0.00003 0.00000 -0.00678 -0.00689 2.03574 A10 1.90640 -0.00052 0.00000 -0.00701 -0.00701 1.89939 A11 1.95287 0.00250 0.00000 0.00703 0.00703 1.95990 A12 1.91344 -0.00088 0.00000 0.00028 0.00028 1.91372 A13 1.89183 -0.00070 0.00000 -0.00042 -0.00041 1.89142 A14 1.89739 0.00031 0.00000 0.00390 0.00390 1.90129 A15 1.90105 -0.00074 0.00000 -0.00379 -0.00379 1.89726 A16 1.92300 0.00015 0.00000 -0.00328 -0.00329 1.91970 A17 1.96770 -0.00129 0.00000 0.00132 0.00133 1.96903 A18 1.88532 0.00201 0.00000 -0.00257 -0.00258 1.88274 A19 1.93263 0.00041 0.00000 0.00394 0.00394 1.93657 A20 1.88251 -0.00030 0.00000 -0.00367 -0.00368 1.87882 A21 1.86934 -0.00093 0.00000 0.00405 0.00405 1.87340 A22 1.92786 -0.00002 0.00000 -0.00131 -0.00132 1.92654 A23 1.93039 0.00003 0.00000 0.00278 0.00278 1.93317 A24 1.91822 -0.00003 0.00000 -0.00261 -0.00261 1.91561 A25 1.89832 0.00000 0.00000 0.00133 0.00133 1.89965 A26 1.89232 0.00001 0.00000 -0.00155 -0.00155 1.89077 A27 1.89595 0.00001 0.00000 0.00136 0.00136 1.89732 A28 1.92716 0.00046 0.00000 -0.00210 -0.00210 1.92505 A29 1.78485 0.00014 0.00000 0.02081 0.02081 1.80566 A30 1.88818 0.00325 0.00000 0.00047 0.00047 1.88865 A31 1.74891 0.00059 0.00000 -0.00892 -0.00892 1.73999 D1 -1.15811 0.00004 0.00000 -0.01098 -0.01103 -1.16914 D2 1.19536 -0.00005 0.00000 -0.00129 -0.00124 1.19412 D3 0.92348 0.00005 0.00000 -0.01498 -0.01503 0.90845 D4 -3.00624 -0.00005 0.00000 -0.00528 -0.00524 -3.01147 D5 3.01683 0.00003 0.00000 -0.01095 -0.01100 3.00583 D6 -0.91289 -0.00006 0.00000 -0.00125 -0.00120 -0.91410 D7 2.53921 -0.00041 0.00000 -0.16488 -0.16490 2.37430 D8 -1.64923 -0.00005 0.00000 -0.16561 -0.16565 -1.81487 D9 0.46186 0.00005 0.00000 -0.16558 -0.16561 0.29625 D10 0.25708 -0.00034 0.00000 -0.18447 -0.18444 0.07264 D11 2.35183 0.00002 0.00000 -0.18520 -0.18518 2.16665 D12 -1.82027 0.00012 0.00000 -0.18517 -0.18514 -2.00541 D13 3.07671 -0.00019 0.00000 -0.07124 -0.07122 3.00549 D14 -0.84986 -0.00033 0.00000 -0.05416 -0.05419 -0.90405 D15 1.16104 0.00013 0.00000 0.02907 0.02907 1.19012 D16 -2.95336 -0.00016 0.00000 0.03270 0.03270 -2.92067 D17 -0.89131 -0.00077 0.00000 0.03682 0.03682 -0.85450 D18 -3.01888 0.00058 0.00000 0.02444 0.02445 -2.99444 D19 -0.85011 0.00028 0.00000 0.02807 0.02807 -0.82204 D20 1.21195 -0.00033 0.00000 0.03219 0.03219 1.24413 D21 -0.95721 0.00013 0.00000 0.02675 0.02676 -0.93045 D22 1.21157 -0.00016 0.00000 0.03038 0.03038 1.24195 D23 -3.00957 -0.00077 0.00000 0.03450 0.03450 -2.97507 D24 1.03941 0.00053 0.00000 0.01543 0.01543 1.05484 D25 -3.14121 0.00054 0.00000 0.01805 0.01805 -3.12316 D26 -1.04785 0.00055 0.00000 0.01983 0.01983 -1.02802 D27 -3.08030 0.00008 0.00000 0.01509 0.01509 -3.06521 D28 -0.97774 0.00009 0.00000 0.01771 0.01771 -0.96002 D29 1.11562 0.00010 0.00000 0.01949 0.01949 1.13511 D30 -1.03199 -0.00060 0.00000 0.01520 0.01521 -1.01678 D31 1.07058 -0.00059 0.00000 0.01782 0.01783 1.08841 D32 -3.11924 -0.00058 0.00000 0.01960 0.01960 -3.09964 D33 1.22348 0.00153 0.00000 0.03574 0.03575 1.25922 D34 -0.85477 0.00041 0.00000 0.04307 0.04306 -0.81171 D35 -2.93569 0.00059 0.00000 0.03819 0.03820 -2.89749 D36 -1.42063 0.00046 0.00000 0.59318 0.59318 -0.82745 D37 -0.89909 -0.00050 0.00000 0.03224 0.03224 -0.86685 Item Value Threshold Converged? Maximum Force 0.003248 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 1.104315 0.001800 NO RMS Displacement 0.173637 0.001200 NO Predicted change in Energy=-1.055428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694861 1.827756 -0.178691 2 1 0 2.106048 2.038157 -1.168763 3 1 0 0.947385 2.586832 0.049269 4 1 0 2.496978 1.893236 0.553348 5 6 0 1.047895 0.471868 -0.155211 6 1 0 0.515211 0.301263 1.047855 7 6 0 -0.206062 0.270288 -0.987792 8 1 0 -0.132253 -0.681988 -1.508816 9 6 0 -1.481818 0.254764 -0.127409 10 1 0 -1.663036 1.249009 0.290539 11 6 0 -2.692439 -0.242823 -0.883177 12 1 0 -2.530674 -1.263511 -1.229426 13 1 0 -3.577406 -0.222499 -0.250381 14 1 0 -2.869663 0.389765 -1.752181 15 8 0 2.038396 -0.492589 -0.278388 16 8 0 1.489505 -1.793227 -0.080457 17 1 0 0.956911 -1.693482 0.724944 18 1 0 -0.290352 1.071870 -1.724724 19 8 0 -1.264374 -0.637799 0.960532 20 8 0 -0.370919 -0.037113 1.844610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092513 0.000000 3 H 1.089441 1.768374 0.000000 4 H 1.087916 1.771862 1.770991 0.000000 5 C 1.502515 2.144817 2.127202 2.149927 0.000000 6 H 2.286082 3.234340 2.531357 2.589656 1.326735 7 C 2.587249 2.916155 2.787886 3.509344 1.518628 8 H 3.377335 3.539042 3.778681 4.218668 2.134567 9 C 3.545169 4.139769 3.372059 4.356471 2.539164 10 H 3.439563 4.118047 2.943175 4.217797 2.855133 11 C 4.902244 5.320705 4.703692 5.792789 3.876959 12 H 5.339955 5.692440 5.343883 6.198437 4.119664 13 H 5.657339 6.185114 5.334403 6.482319 4.678098 14 H 5.037714 5.274019 4.758380 6.031312 4.231349 15 O 2.347756 2.683658 3.283367 2.567926 1.387964 16 O 3.628132 4.030390 4.415386 3.873851 2.308953 17 H 3.709480 4.339559 4.333325 3.907147 2.339164 18 H 2.627289 2.643016 2.640862 3.692352 2.148087 19 O 4.016698 4.801497 4.015036 4.551890 2.796932 20 O 3.440775 4.418430 3.441840 3.690317 2.504272 6 7 8 9 10 6 H 0.000000 7 C 2.159873 0.000000 8 H 2.814704 1.088000 0.000000 9 C 2.317657 1.538848 2.146420 0.000000 10 H 2.493292 2.171359 3.051184 1.093637 0.000000 11 C 3.783376 2.540925 2.671862 1.511417 2.159361 12 H 4.112413 2.795487 2.483677 2.149348 3.062000 13 H 4.325419 3.486054 3.696467 2.152763 2.474418 14 H 4.393792 2.773687 2.949796 2.141080 2.523283 15 O 2.170072 2.474435 2.502308 3.601839 4.130065 16 O 2.570841 2.820691 2.430053 3.609049 4.396743 17 H 2.068424 2.853482 2.683110 3.235671 3.963720 18 H 2.988304 1.092112 1.774157 2.153757 2.444775 19 O 2.014047 2.395957 2.716860 1.423926 2.041535 20 O 1.238767 2.853800 3.423199 2.282136 2.395581 11 12 13 14 15 11 C 0.000000 12 H 1.089890 0.000000 13 H 1.088122 1.771407 0.000000 14 H 1.089378 1.766779 1.769512 0.000000 15 O 4.775872 4.730243 5.622363 5.199968 0.000000 16 O 4.531751 4.214566 5.307508 5.153879 1.425523 17 H 4.243609 4.020906 4.865704 5.011860 1.902217 18 H 2.864724 3.273892 3.828029 2.668121 3.156341 19 O 2.365298 2.605944 2.643653 3.315366 3.530481 20 O 3.587839 3.951998 3.834698 4.400324 3.243359 16 17 18 19 20 16 O 0.000000 17 H 0.970709 0.000000 18 H 3.752371 3.899194 0.000000 19 O 3.162676 2.470642 3.329007 0.000000 20 O 3.201718 2.400071 3.738513 1.393082 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 1.839178 1.647485 0.469309 2 1 0 2.253843 2.195414 -0.380051 3 1 0 1.168229 2.313381 1.010874 4 1 0 2.654283 1.357271 1.128810 5 6 0 1.070315 0.446612 -0.004298 6 1 0 0.541394 -0.138595 1.062474 7 6 0 -0.208645 0.687260 -0.786974 8 1 0 -0.230426 0.012426 -1.640126 9 6 0 -1.467984 0.437330 0.061351 10 1 0 -1.550743 1.199514 0.841266 11 6 0 -2.730002 0.373105 -0.767845 12 1 0 -2.668025 -0.439852 -1.491115 13 1 0 -3.600199 0.214154 -0.134203 14 1 0 -2.860512 1.307330 -1.312762 15 8 0 1.965781 -0.467866 -0.541246 16 8 0 1.302151 -1.694172 -0.837698 17 1 0 0.792577 -1.875844 -0.031716 18 1 0 -0.229155 1.717326 -1.149262 19 8 0 -1.318282 -0.824137 0.704668 20 8 0 -0.360705 -0.690483 1.707595 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1644497 1.1632593 1.0773752 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 516.2504541296 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 516.2382218750 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990724 -0.130303 -0.014519 0.035718 Ang= -15.62 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) = -497.827791701 A.U. after 17 cycles NFock= 17 Conv=0.93D-08 -V/T= 2.0058 = 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 -0.000268110 -0.000393429 0.000122096 2 1 0.000021853 -0.000018753 -0.000072370 3 1 0.000132152 -0.000030210 0.000060882 4 1 0.000022169 -0.000045925 -0.000028588 5 6 0.002330827 -0.001806426 0.000224788 6 1 -0.001671272 -0.000303089 0.001320073 7 6 -0.000952099 -0.000286490 0.001097572 8 1 0.000082920 -0.000247614 -0.000603587 9 6 0.000676788 -0.000618738 0.000010571 10 1 -0.000344083 -0.000061585 0.000047406 11 6 0.000363557 -0.000133280 0.000073502 12 1 -0.000071799 -0.000113978 -0.000006987 13 1 0.000013380 0.000010646 0.000066168 14 1 -0.000121443 0.000057495 -0.000064499 15 8 -0.005016168 0.000748935 0.003840564 16 8 -0.000864165 0.001984347 -0.002519460 17 1 0.002441354 -0.000801249 0.000846139 18 1 0.000422514 0.000056949 -0.000084817 19 8 -0.001302976 0.000711660 -0.000407201 20 8 0.004104601 0.001290732 -0.003922252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005016168 RMS 0.001370636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006591474 RMS 0.001692915 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.17126 0.00094 0.00203 0.00259 0.00821 Eigenvalues --- 0.01088 0.02158 0.02645 0.03534 0.03638 Eigenvalues --- 0.03936 0.04319 0.04427 0.04484 0.05532 Eigenvalues --- 0.05626 0.05804 0.07144 0.07389 0.10316 Eigenvalues --- 0.11519 0.12089 0.12299 0.12880 0.14119 Eigenvalues --- 0.14568 0.14978 0.16834 0.17765 0.18579 Eigenvalues --- 0.19633 0.22059 0.23803 0.24399 0.26176 Eigenvalues --- 0.27315 0.28607 0.29478 0.30362 0.31591 Eigenvalues --- 0.31966 0.32466 0.32889 0.33077 0.33205 Eigenvalues --- 0.33396 0.33779 0.33820 0.33989 0.42698 Eigenvalues --- 0.47565 0.57917 0.78701 1.57361 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94880 0.15302 0.09196 -0.08828 0.08431 D14 D10 A12 D33 D9 1 0.06733 -0.06002 -0.05257 0.04808 0.04805 RFO step: Lambda0=1.143850228D-07 Lambda=-2.30308927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05766635 RMS(Int)= 0.02275953 Iteration 2 RMS(Cart)= 0.03730068 RMS(Int)= 0.00393873 Iteration 3 RMS(Cart)= 0.00386453 RMS(Int)= 0.00002620 Iteration 4 RMS(Cart)= 0.00003746 RMS(Int)= 0.00001321 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 0.00007 0.00000 0.00000 0.00000 2.06455 R2 2.05875 -0.00010 0.00000 -0.00034 -0.00034 2.05840 R3 2.05586 -0.00001 0.00000 0.00042 0.00042 2.05628 R4 2.83934 -0.00048 0.00000 0.00056 0.00056 2.83990 R5 2.86979 0.00032 0.00000 -0.00022 -0.00022 2.86957 R6 2.62287 -0.00399 0.00000 -0.00335 -0.00335 2.61953 R7 2.34093 -0.00213 0.00000 -0.01359 -0.01359 2.32734 R8 2.05602 0.00051 0.00000 0.00035 0.00035 2.05637 R9 2.90800 -0.00298 0.00000 -0.00200 -0.00200 2.90601 R10 2.06379 0.00007 0.00000 0.00109 0.00109 2.06488 R11 2.06667 0.00002 0.00000 0.00084 0.00084 2.06752 R12 2.85616 -0.00012 0.00000 0.00035 0.00035 2.85651 R13 2.69083 -0.00319 0.00000 -0.00485 -0.00485 2.68598 R14 2.05959 0.00010 0.00000 0.00023 0.00023 2.05982 R15 2.05625 0.00003 0.00000 0.00031 0.00031 2.05656 R16 2.05863 0.00011 0.00000 0.00032 0.00032 2.05895 R17 2.69385 -0.00192 0.00000 -0.01106 -0.01106 2.68279 R18 1.83438 -0.00072 0.00000 -0.00662 -0.00662 1.82776 R19 2.63254 0.00033 0.00000 -0.00619 -0.00619 2.62635 A1 1.88985 0.00002 0.00000 0.00190 0.00190 1.89176 A2 1.89727 0.00001 0.00000 -0.00030 -0.00030 1.89697 A3 1.92838 -0.00005 0.00000 0.00070 0.00070 1.92908 A4 1.89983 -0.00003 0.00000 -0.00165 -0.00165 1.89818 A5 1.90716 0.00013 0.00000 -0.00032 -0.00032 1.90685 A6 1.94043 -0.00008 0.00000 -0.00031 -0.00031 1.94011 A7 2.05642 0.00070 0.00000 -0.00379 -0.00384 2.05258 A8 1.89483 -0.00029 0.00000 -0.00956 -0.00960 1.88523 A9 2.03574 -0.00043 0.00000 0.00014 0.00006 2.03580 A10 1.89939 0.00117 0.00000 0.00358 0.00357 1.90296 A11 1.95990 -0.00560 0.00000 0.00044 0.00042 1.96032 A12 1.91372 0.00187 0.00000 -0.00290 -0.00290 1.91082 A13 1.89142 0.00185 0.00000 0.00528 0.00527 1.89669 A14 1.90129 -0.00087 0.00000 -0.00407 -0.00406 1.89723 A15 1.89726 0.00165 0.00000 -0.00241 -0.00241 1.89485 A16 1.91970 -0.00044 0.00000 -0.00045 -0.00046 1.91925 A17 1.96903 0.00318 0.00000 -0.00056 -0.00056 1.96847 A18 1.88274 -0.00463 0.00000 0.00570 0.00569 1.88843 A19 1.93657 -0.00096 0.00000 -0.00227 -0.00227 1.93430 A20 1.87882 0.00053 0.00000 0.00047 0.00046 1.87928 A21 1.87340 0.00215 0.00000 -0.00262 -0.00263 1.87077 A22 1.92654 0.00011 0.00000 0.00022 0.00022 1.92676 A23 1.93317 -0.00015 0.00000 -0.00138 -0.00138 1.93179 A24 1.91561 0.00013 0.00000 0.00184 0.00184 1.91745 A25 1.89965 -0.00002 0.00000 -0.00064 -0.00064 1.89901 A26 1.89077 -0.00004 0.00000 0.00085 0.00085 1.89161 A27 1.89732 -0.00002 0.00000 -0.00088 -0.00088 1.89643 A28 1.92505 0.00412 0.00000 0.00674 0.00674 1.93179 A29 1.80566 0.00014 0.00000 -0.01358 -0.01358 1.79208 A30 1.88865 -0.00659 0.00000 -0.00133 -0.00133 1.88732 A31 1.73999 -0.00002 0.00000 0.00440 0.00440 1.74439 D1 -1.16914 0.00012 0.00000 0.01252 0.01250 -1.15664 D2 1.19412 -0.00013 0.00000 -0.00155 -0.00153 1.19259 D3 0.90845 0.00019 0.00000 0.01509 0.01507 0.92352 D4 -3.01147 -0.00006 0.00000 0.00102 0.00104 -3.01043 D5 3.00583 0.00019 0.00000 0.01264 0.01261 3.01844 D6 -0.91410 -0.00006 0.00000 -0.00144 -0.00142 -0.91551 D7 2.37430 0.00055 0.00000 0.03254 0.03253 2.40684 D8 -1.81487 0.00012 0.00000 0.04183 0.04182 -1.77305 D9 0.29625 -0.00020 0.00000 0.03705 0.03705 0.33329 D10 0.07264 0.00070 0.00000 0.05213 0.05214 0.12478 D11 2.16665 0.00027 0.00000 0.06141 0.06142 2.22808 D12 -2.00541 -0.00004 0.00000 0.05664 0.05665 -1.94876 D13 3.00549 0.00032 0.00000 0.05407 0.05407 3.05956 D14 -0.90405 0.00064 0.00000 0.03828 0.03829 -0.86576 D15 1.19012 -0.00033 0.00000 0.01923 0.01923 1.20934 D16 -2.92067 0.00041 0.00000 0.01551 0.01550 -2.90516 D17 -0.85450 0.00194 0.00000 0.01565 0.01564 -0.83885 D18 -2.99444 -0.00112 0.00000 0.02750 0.02751 -2.96693 D19 -0.82204 -0.00039 0.00000 0.02378 0.02379 -0.79825 D20 1.24413 0.00114 0.00000 0.02392 0.02392 1.26806 D21 -0.93045 -0.00020 0.00000 0.02426 0.02426 -0.90619 D22 1.24195 0.00054 0.00000 0.02054 0.02054 1.26249 D23 -2.97507 0.00207 0.00000 0.02068 0.02068 -2.95439 D24 1.05484 -0.00112 0.00000 0.00538 0.00538 1.06022 D25 -3.12316 -0.00118 0.00000 0.00382 0.00382 -3.11934 D26 -1.02802 -0.00122 0.00000 0.00304 0.00304 -1.02499 D27 -3.06521 -0.00006 0.00000 0.00264 0.00264 -3.06257 D28 -0.96002 -0.00012 0.00000 0.00107 0.00107 -0.95895 D29 1.13511 -0.00016 0.00000 0.00029 0.00029 1.13540 D30 -1.01678 0.00132 0.00000 0.00039 0.00040 -1.01638 D31 1.08841 0.00127 0.00000 -0.00117 -0.00117 1.08724 D32 -3.09964 0.00123 0.00000 -0.00195 -0.00195 -3.10159 D33 1.25922 -0.00389 0.00000 -0.02674 -0.02673 1.23249 D34 -0.81171 -0.00117 0.00000 -0.02953 -0.02953 -0.84124 D35 -2.89749 -0.00149 0.00000 -0.02567 -0.02567 -2.92317 D36 -0.82745 -0.00465 0.00000 -0.40562 -0.40562 -1.23307 D37 -0.86685 0.00074 0.00000 -0.02773 -0.02773 -0.89458 Item Value Threshold Converged? Maximum Force 0.006591 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.615908 0.001800 NO RMS Displacement 0.088389 0.001200 NO Predicted change in Energy=-1.372053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669871 1.815824 -0.153904 2 1 0 2.073065 2.041543 -1.143887 3 1 0 0.919927 2.566844 0.091125 4 1 0 2.476880 1.876870 0.573457 5 6 0 1.031134 0.455558 -0.142619 6 1 0 0.506139 0.289523 1.042350 7 6 0 -0.217582 0.257588 -0.983686 8 1 0 -0.156349 -0.704293 -1.488840 9 6 0 -1.501940 0.288967 -0.138555 10 1 0 -1.678110 1.301784 0.235853 11 6 0 -2.709427 -0.224086 -0.889346 12 1 0 -2.557566 -1.260757 -1.189967 13 1 0 -3.601362 -0.165921 -0.268510 14 1 0 -2.869308 0.373787 -1.786061 15 8 0 2.034179 -0.490281 -0.286912 16 8 0 1.505258 -1.803042 -0.175695 17 1 0 1.282835 -1.863414 0.763653 18 1 0 -0.277896 1.046129 -1.737695 19 8 0 -1.314405 -0.560200 0.985728 20 8 0 -0.401150 0.047357 1.839191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092512 0.000000 3 H 1.089260 1.769442 0.000000 4 H 1.088138 1.771851 1.769976 0.000000 5 C 1.502809 2.145579 2.127095 2.150133 0.000000 6 H 2.261613 3.210057 2.502447 2.573587 1.306652 7 C 2.584399 2.907787 2.789589 3.508118 1.518512 8 H 3.386462 3.553716 3.788798 4.224851 2.137213 9 C 3.520216 4.106444 3.332704 4.342742 2.538550 10 H 3.409564 4.064757 2.893289 4.208164 2.863450 11 C 4.886754 5.298122 4.682181 5.783735 3.874443 12 H 5.330104 5.687711 5.327728 6.188700 4.113568 13 H 5.632614 6.151285 5.295223 6.467374 4.675693 14 H 5.034636 5.255555 4.763573 6.033930 4.233325 15 O 2.338490 2.673211 3.275742 2.557269 1.386193 16 O 3.622673 4.005076 4.416980 3.879050 2.308064 17 H 3.811627 4.417224 4.495685 3.930857 2.502462 18 H 2.625761 2.621159 2.663069 3.690575 2.146299 19 O 3.981226 4.772765 3.946006 4.525828 2.794009 20 O 3.374765 4.358587 3.338982 3.637617 2.479040 6 7 8 9 10 6 H 0.000000 7 C 2.151654 0.000000 8 H 2.798836 1.088184 0.000000 9 C 2.329575 1.537793 2.149523 0.000000 10 H 2.538908 2.170430 3.051994 1.094083 0.000000 11 C 3.786173 2.539724 2.666120 1.511600 2.158232 12 H 4.095472 2.797043 2.482906 2.149757 3.061539 13 H 4.335590 3.484365 3.694206 2.152065 2.471323 14 H 4.404618 2.772897 2.934407 2.142701 2.523543 15 O 2.170239 2.472899 2.507757 3.624000 4.155222 16 O 2.619293 2.804857 2.385904 3.663484 4.465775 17 H 2.305660 3.130989 2.913509 3.633413 4.366262 18 H 2.985936 1.092687 1.772196 2.151471 2.433281 19 O 2.009880 2.397997 2.735935 1.421360 2.039995 20 O 1.231574 2.836641 3.420628 2.276312 2.403104 11 12 13 14 15 11 C 0.000000 12 H 1.090010 0.000000 13 H 1.088287 1.771231 0.000000 14 H 1.089547 1.767554 1.769223 0.000000 15 O 4.789111 4.742706 5.644897 5.199832 0.000000 16 O 4.556969 4.222482 5.363426 5.144773 1.419671 17 H 4.621466 4.350690 5.272781 5.361567 1.885125 18 H 2.871496 3.289168 3.830535 2.677649 3.132254 19 O 2.361135 2.601898 2.637942 3.312532 3.582948 20 O 3.584235 3.941712 3.837870 4.397820 3.277224 16 17 18 19 20 16 O 0.000000 17 H 0.967208 0.000000 18 H 3.706380 4.142229 0.000000 19 O 3.293032 2.914333 3.327413 0.000000 20 O 3.334386 2.764712 3.715758 1.389806 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 1.772531 1.713740 0.291225 2 1 0 2.178704 2.170935 -0.614081 3 1 0 1.072404 2.413800 0.745346 4 1 0 2.589096 1.534174 0.987659 5 6 0 1.052013 0.437363 -0.040666 6 1 0 0.529897 -0.007257 1.071560 7 6 0 -0.214932 0.540136 -0.871429 8 1 0 -0.217717 -0.255153 -1.614162 9 6 0 -1.486335 0.418383 -0.014973 10 1 0 -1.596480 1.303845 0.618147 11 6 0 -2.730468 0.191612 -0.843009 12 1 0 -2.645295 -0.735016 -1.410659 13 1 0 -3.610840 0.133072 -0.205916 14 1 0 -2.862602 1.013942 -1.545452 15 8 0 1.993871 -0.491171 -0.455707 16 8 0 1.386876 -1.754506 -0.681553 17 1 0 1.170716 -2.049283 0.213921 18 1 0 -0.234591 1.502536 -1.388501 19 8 0 -1.339649 -0.707746 0.839767 20 8 0 -0.382366 -0.400701 1.799399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1590438 1.1398412 1.0784050 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 515.0665583114 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 = 515.0543723210 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.63D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997635 0.067498 0.005471 -0.011802 Ang= 7.88 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828921260 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7579 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7579, 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 -0.000091408 0.000065909 0.000112214 2 1 0.000001484 -0.000001084 -0.000007543 3 1 0.000025961 0.000003045 0.000017019 4 1 0.000029985 0.000013097 -0.000014141 5 6 -0.001043888 -0.000131835 -0.000771009 6 1 -0.000040082 0.000031621 0.000129900 7 6 0.000240664 0.000118300 0.000044689 8 1 -0.000067093 -0.000050823 0.000217368 9 6 0.000034881 0.000139089 0.000090746 10 1 -0.000062045 0.000007109 -0.000062506 11 6 0.000012529 -0.000058000 -0.000000832 12 1 0.000008448 0.000014427 -0.000003065 13 1 -0.000010324 -0.000001459 -0.000000760 14 1 0.000000038 0.000002622 0.000013900 15 8 0.001363632 -0.000867524 0.000485098 16 8 -0.000556619 0.000809846 -0.000565484 17 1 0.000135263 0.000171311 0.000165924 18 1 0.000116203 -0.000062748 -0.000092390 19 8 0.000365292 0.000218903 0.000509521 20 8 -0.000462921 -0.000421807 -0.000268652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363632 RMS 0.000342952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978818 RMS 0.000300153 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.17118 0.00132 0.00203 0.00260 0.00936 Eigenvalues --- 0.01085 0.02172 0.02645 0.03540 0.03638 Eigenvalues --- 0.03937 0.04321 0.04428 0.04485 0.05532 Eigenvalues --- 0.05626 0.05804 0.07144 0.07390 0.10317 Eigenvalues --- 0.11520 0.12089 0.12299 0.12881 0.14119 Eigenvalues --- 0.14568 0.14978 0.16837 0.17779 0.18580 Eigenvalues --- 0.19635 0.22067 0.23809 0.24413 0.26258 Eigenvalues --- 0.27337 0.28612 0.29485 0.30364 0.31606 Eigenvalues --- 0.31974 0.32476 0.32890 0.33077 0.33205 Eigenvalues --- 0.33396 0.33782 0.33821 0.33988 0.42784 Eigenvalues --- 0.47569 0.57917 0.78706 1.57429 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94886 -0.15324 -0.09185 0.08895 -0.08426 D14 D10 A12 D33 D9 1 -0.06714 0.06060 0.05242 -0.04790 -0.04732 RFO step: Lambda0=1.455369096D-07 Lambda=-5.85080228D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387848 RMS(Int)= 0.00020140 Iteration 2 RMS(Cart)= 0.00030996 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06455 0.00001 0.00000 0.00005 0.00005 2.06460 R2 2.05840 -0.00001 0.00000 -0.00007 -0.00007 2.05834 R3 2.05628 0.00001 0.00000 0.00010 0.00010 2.05638 R4 2.83990 0.00006 0.00000 0.00016 0.00016 2.84005 R5 2.86957 -0.00043 0.00000 -0.00352 -0.00352 2.86605 R6 2.61953 0.00060 0.00000 0.00454 0.00454 2.62407 R7 2.32734 -0.00011 0.00000 0.00072 0.00072 2.32805 R8 2.05637 -0.00006 0.00000 -0.00056 -0.00056 2.05581 R9 2.90601 0.00036 0.00000 0.00038 0.00038 2.90639 R10 2.06488 0.00001 0.00000 0.00029 0.00029 2.06517 R11 2.06752 0.00000 0.00000 0.00005 0.00005 2.06757 R12 2.85651 0.00000 0.00000 0.00013 0.00013 2.85664 R13 2.68598 0.00038 0.00000 0.00055 0.00055 2.68653 R14 2.05982 -0.00001 0.00000 -0.00008 -0.00008 2.05974 R15 2.05656 0.00001 0.00000 0.00003 0.00003 2.05660 R16 2.05895 -0.00001 0.00000 -0.00007 -0.00007 2.05887 R17 2.68279 -0.00078 0.00000 -0.00223 -0.00223 2.68056 R18 1.82776 0.00012 0.00000 -0.00028 -0.00028 1.82747 R19 2.62635 -0.00059 0.00000 -0.00293 -0.00293 2.62343 A1 1.89176 0.00000 0.00000 0.00019 0.00019 1.89195 A2 1.89697 -0.00002 0.00000 -0.00026 -0.00026 1.89671 A3 1.92908 -0.00002 0.00000 0.00019 0.00019 1.92928 A4 1.89818 -0.00002 0.00000 -0.00055 -0.00055 1.89762 A5 1.90685 0.00003 0.00000 0.00042 0.00042 1.90727 A6 1.94011 0.00002 0.00000 0.00000 0.00000 1.94011 A7 2.05258 0.00017 0.00000 -0.00030 -0.00030 2.05228 A8 1.88523 -0.00002 0.00000 -0.00009 -0.00009 1.88514 A9 2.03580 -0.00004 0.00000 0.00299 0.00299 2.03878 A10 1.90296 -0.00008 0.00000 0.00106 0.00105 1.90400 A11 1.96032 0.00035 0.00000 -0.00268 -0.00268 1.95764 A12 1.91082 -0.00016 0.00000 0.00148 0.00148 1.91230 A13 1.89669 -0.00020 0.00000 -0.00340 -0.00340 1.89329 A14 1.89723 0.00007 0.00000 0.00078 0.00078 1.89801 A15 1.89485 0.00001 0.00000 0.00283 0.00283 1.89768 A16 1.91925 0.00007 0.00000 0.00170 0.00170 1.92095 A17 1.96847 -0.00030 0.00000 -0.00070 -0.00071 1.96776 A18 1.88843 0.00045 0.00000 -0.00133 -0.00133 1.88710 A19 1.93430 0.00007 0.00000 -0.00035 -0.00035 1.93395 A20 1.87928 -0.00002 0.00000 0.00160 0.00160 1.88088 A21 1.87077 -0.00025 0.00000 -0.00091 -0.00091 1.86986 A22 1.92676 -0.00001 0.00000 0.00011 0.00011 1.92687 A23 1.93179 0.00001 0.00000 -0.00019 -0.00019 1.93160 A24 1.91745 -0.00001 0.00000 0.00009 0.00009 1.91754 A25 1.89901 0.00000 0.00000 -0.00007 -0.00007 1.89893 A26 1.89161 0.00001 0.00000 0.00016 0.00016 1.89178 A27 1.89643 0.00000 0.00000 -0.00010 -0.00010 1.89633 A28 1.93179 -0.00198 0.00000 -0.00604 -0.00604 1.92575 A29 1.79208 -0.00041 0.00000 -0.00283 -0.00283 1.78924 A30 1.88732 0.00079 0.00000 0.00142 0.00142 1.88874 A31 1.74439 0.00020 0.00000 0.00125 0.00125 1.74564 D1 -1.15664 -0.00003 0.00000 0.00433 0.00433 -1.15231 D2 1.19259 0.00005 0.00000 0.00839 0.00839 1.20098 D3 0.92352 -0.00002 0.00000 0.00494 0.00494 0.92847 D4 -3.01043 0.00005 0.00000 0.00900 0.00900 -3.00143 D5 3.01844 -0.00001 0.00000 0.00453 0.00453 3.02297 D6 -0.91551 0.00006 0.00000 0.00859 0.00859 -0.90693 D7 2.40684 0.00014 0.00000 0.03890 0.03891 2.44574 D8 -1.77305 0.00005 0.00000 0.03363 0.03363 -1.73943 D9 0.33329 0.00019 0.00000 0.03646 0.03646 0.36976 D10 0.12478 0.00003 0.00000 0.03603 0.03603 0.16081 D11 2.22808 -0.00005 0.00000 0.03075 0.03075 2.25883 D12 -1.94876 0.00009 0.00000 0.03359 0.03359 -1.91517 D13 3.05956 0.00025 0.00000 0.01014 0.01014 3.06970 D14 -0.86576 0.00044 0.00000 0.01248 0.01249 -0.85327 D15 1.20934 0.00011 0.00000 -0.01567 -0.01568 1.19367 D16 -2.90516 0.00003 0.00000 -0.01535 -0.01536 -2.92052 D17 -0.83885 -0.00017 0.00000 -0.01777 -0.01777 -0.85663 D18 -2.96693 0.00009 0.00000 -0.01836 -0.01836 -2.98529 D19 -0.79825 0.00002 0.00000 -0.01804 -0.01803 -0.81629 D20 1.26806 -0.00019 0.00000 -0.02046 -0.02045 1.24761 D21 -0.90619 0.00007 0.00000 -0.01775 -0.01775 -0.92394 D22 1.26249 0.00000 0.00000 -0.01743 -0.01743 1.24506 D23 -2.95439 -0.00020 0.00000 -0.01985 -0.01985 -2.97423 D24 1.06022 0.00009 0.00000 -0.00543 -0.00543 1.05479 D25 -3.11934 0.00009 0.00000 -0.00557 -0.00557 -3.12491 D26 -1.02499 0.00009 0.00000 -0.00576 -0.00576 -1.03074 D27 -3.06257 0.00001 0.00000 -0.00398 -0.00398 -3.06655 D28 -0.95895 0.00002 0.00000 -0.00412 -0.00412 -0.96307 D29 1.13540 0.00001 0.00000 -0.00431 -0.00431 1.13110 D30 -1.01638 -0.00012 0.00000 -0.00279 -0.00279 -1.01917 D31 1.08724 -0.00012 0.00000 -0.00293 -0.00293 1.08431 D32 -3.10159 -0.00012 0.00000 -0.00311 -0.00311 -3.10471 D33 1.23249 0.00035 0.00000 -0.00071 -0.00071 1.23178 D34 -0.84124 0.00004 0.00000 -0.00288 -0.00289 -0.84412 D35 -2.92317 0.00010 0.00000 -0.00284 -0.00284 -2.92601 D36 -1.23307 -0.00017 0.00000 -0.04077 -0.04077 -1.27384 D37 -0.89458 0.00004 0.00000 0.00331 0.00331 -0.89127 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.093115 0.001800 NO RMS Displacement 0.023941 0.001200 NO Predicted change in Energy=-2.955530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651647 1.816733 -0.147710 2 1 0 2.047657 2.054165 -1.137883 3 1 0 0.893392 2.556466 0.105780 4 1 0 2.461056 1.883822 0.576522 5 6 0 1.030934 0.448022 -0.142354 6 1 0 0.506686 0.277281 1.042921 7 6 0 -0.213794 0.238015 -0.983053 8 1 0 -0.159421 -0.737340 -1.461827 9 6 0 -1.499435 0.296661 -0.140965 10 1 0 -1.663079 1.315125 0.223766 11 6 0 -2.712145 -0.206833 -0.889943 12 1 0 -2.572092 -1.246879 -1.184424 13 1 0 -3.603779 -0.134831 -0.270096 14 1 0 -2.864596 0.387742 -1.790092 15 8 0 2.048761 -0.485554 -0.286110 16 8 0 1.527534 -1.801490 -0.192562 17 1 0 1.332109 -1.882911 0.751038 18 1 0 -0.266312 1.007097 -1.757685 19 8 0 -1.325912 -0.546619 0.990347 20 8 0 -0.405015 0.051106 1.840013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092539 0.000000 3 H 1.089225 1.769556 0.000000 4 H 1.088189 1.771750 1.769637 0.000000 5 C 1.502892 2.145810 2.127446 2.150245 0.000000 6 H 2.257974 3.207462 2.494485 2.572560 1.307236 7 C 2.582638 2.904571 2.790454 3.506534 1.516650 8 H 3.395609 3.573323 3.796704 4.229924 2.136127 9 C 3.498568 4.082221 3.300488 4.326587 2.534893 10 H 3.372982 4.021172 2.844361 4.178078 2.853703 11 C 4.867074 5.275348 4.650503 5.769173 3.872772 12 H 5.319818 5.678128 5.304681 6.183429 4.115871 13 H 5.607413 6.122376 5.254418 6.447786 4.672965 14 H 5.013569 5.228056 4.734993 6.016783 4.230109 15 O 2.340380 2.678748 3.277551 2.555008 1.388597 16 O 3.620629 4.003778 4.413946 3.878721 2.304221 17 H 3.820630 4.424997 4.507427 3.936147 2.514379 18 H 2.631748 2.614375 2.686626 3.695362 2.145858 19 O 3.968181 4.761765 3.916236 4.518785 2.797686 20 O 3.361300 4.346920 3.312138 3.628997 2.479773 6 7 8 9 10 6 H 0.000000 7 C 2.150629 0.000000 8 H 2.783329 1.087887 0.000000 9 C 2.329481 1.537994 2.146969 0.000000 10 H 2.540868 2.171867 3.052019 1.094110 0.000000 11 C 3.785657 2.539353 2.669248 1.511668 2.158065 12 H 4.094265 2.794106 2.481444 2.149865 3.061563 13 H 4.334717 3.484153 3.694163 2.152005 2.472365 14 H 4.404963 2.774974 2.948141 2.142797 2.521766 15 O 2.173991 2.475568 2.514314 3.636293 4.156943 16 O 2.624850 2.795833 2.364164 3.683401 4.479579 17 H 2.330869 3.145666 2.904095 3.682913 4.413230 18 H 2.995588 1.092840 1.772574 2.153856 2.443765 19 O 2.009973 2.397241 2.722174 1.421653 2.041425 20 O 1.231954 2.835702 3.403544 2.276472 2.406808 11 12 13 14 15 11 C 0.000000 12 H 1.089967 0.000000 13 H 1.088304 1.771164 0.000000 14 H 1.089509 1.767592 1.769141 0.000000 15 O 4.807133 4.768529 5.663433 5.212071 0.000000 16 O 4.583029 4.254212 5.395752 5.160974 1.418491 17 H 4.675259 4.403787 5.334931 5.406065 1.881986 18 H 2.865083 3.275005 3.828264 2.671278 3.122996 19 O 2.360632 2.602490 2.635709 3.312313 3.608531 20 O 3.583579 3.940584 3.836564 4.397786 3.290809 16 17 18 19 20 16 O 0.000000 17 H 0.967057 0.000000 18 H 3.681801 4.147383 0.000000 19 O 3.334087 2.984632 3.329934 0.000000 20 O 3.361282 2.818491 3.725129 1.388258 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 1.733349 1.737462 0.264090 2 1 0 2.132006 2.188870 -0.647472 3 1 0 1.014892 2.427964 0.703906 4 1 0 2.551355 1.590129 0.966453 5 6 0 1.045684 0.438105 -0.048116 6 1 0 0.523951 0.010042 1.071448 7 6 0 -0.215181 0.495092 -0.889066 8 1 0 -0.213344 -0.336947 -1.589927 9 6 0 -1.488968 0.407349 -0.031632 10 1 0 -1.598795 1.313774 0.571200 11 6 0 -2.731592 0.156226 -0.855017 12 1 0 -2.645785 -0.787023 -1.394412 13 1 0 -3.613142 0.117072 -0.218039 14 1 0 -2.862233 0.957217 -1.581913 15 8 0 2.014740 -0.478743 -0.433503 16 8 0 1.429816 -1.752851 -0.649441 17 1 0 1.238812 -2.051002 0.250461 18 1 0 -0.236281 1.430269 -1.454132 19 8 0 -1.347589 -0.691569 0.859148 20 8 0 -0.390866 -0.360059 1.808906 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608464 1.1338315 1.0762407 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 514.7816022271 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 = 514.7694198580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.65D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011693 0.002315 -0.005557 Ang= 1.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828946972 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.000023749 -0.000007470 -0.000028643 2 1 0.000001091 0.000003906 0.000001094 3 1 -0.000022592 0.000004519 -0.000001631 4 1 -0.000008742 0.000002778 0.000012407 5 6 0.000307591 0.000001459 0.000181329 6 1 0.000053554 -0.000026994 -0.000145228 7 6 -0.000061913 -0.000048697 0.000002893 8 1 -0.000055728 0.000053608 -0.000058801 9 6 0.000012080 -0.000012018 -0.000018076 10 1 0.000021494 0.000010464 0.000015308 11 6 0.000000351 0.000013006 -0.000001871 12 1 -0.000001274 -0.000005761 -0.000003675 13 1 -0.000000800 0.000000341 -0.000001125 14 1 -0.000003720 -0.000000242 -0.000006423 15 8 -0.000292557 0.000213275 -0.000114961 16 8 0.000061464 -0.000193513 0.000148439 17 1 0.000056885 -0.000043811 -0.000018634 18 1 -0.000014440 -0.000000249 0.000003564 19 8 -0.000031730 -0.000047038 -0.000140065 20 8 -0.000044764 0.000082437 0.000174102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307591 RMS 0.000086312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524038 RMS 0.000084915 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.17113 0.00031 0.00202 0.00270 0.00903 Eigenvalues --- 0.01082 0.02224 0.02647 0.03539 0.03640 Eigenvalues --- 0.03938 0.04323 0.04428 0.04487 0.05533 Eigenvalues --- 0.05626 0.05804 0.07145 0.07390 0.10315 Eigenvalues --- 0.11519 0.12089 0.12299 0.12883 0.14120 Eigenvalues --- 0.14569 0.14978 0.16841 0.17794 0.18580 Eigenvalues --- 0.19635 0.22064 0.23808 0.24424 0.26248 Eigenvalues --- 0.27363 0.28616 0.29493 0.30360 0.31617 Eigenvalues --- 0.31981 0.32486 0.32890 0.33078 0.33205 Eigenvalues --- 0.33396 0.33785 0.33822 0.33983 0.42757 Eigenvalues --- 0.47575 0.57921 0.78715 1.57425 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94882 -0.15351 -0.09184 0.08980 -0.08407 D14 D10 A12 D33 D17 1 -0.06640 0.06275 0.05251 -0.04780 0.04554 RFO step: Lambda0=1.061846837D-07 Lambda=-1.48139727D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04177792 RMS(Int)= 0.00045906 Iteration 2 RMS(Cart)= 0.00082079 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00000 0.00000 -0.00003 -0.00003 2.06456 R2 2.05834 0.00002 0.00000 0.00004 0.00004 2.05838 R3 2.05638 0.00000 0.00000 -0.00001 -0.00001 2.05636 R4 2.84005 0.00000 0.00000 0.00021 0.00021 2.84026 R5 2.86605 0.00020 0.00000 -0.00014 -0.00014 2.86591 R6 2.62407 -0.00011 0.00000 -0.00230 -0.00230 2.62177 R7 2.32805 0.00013 0.00000 -0.00361 -0.00361 2.32445 R8 2.05581 -0.00003 0.00000 -0.00006 -0.00006 2.05575 R9 2.90639 -0.00007 0.00000 -0.00269 -0.00269 2.90370 R10 2.06517 0.00000 0.00000 0.00056 0.00056 2.06573 R11 2.06757 0.00001 0.00000 0.00024 0.00024 2.06781 R12 2.85664 0.00001 0.00000 -0.00002 -0.00002 2.85661 R13 2.68653 -0.00010 0.00000 0.00034 0.00034 2.68687 R14 2.05974 0.00001 0.00000 0.00001 0.00001 2.05975 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05887 0.00000 0.00000 -0.00006 -0.00006 2.05881 R17 2.68056 0.00018 0.00000 0.00290 0.00290 2.68346 R18 1.82747 -0.00003 0.00000 -0.00070 -0.00070 1.82677 R19 2.62343 0.00005 0.00000 0.00122 0.00122 2.62465 A1 1.89195 0.00000 0.00000 0.00003 0.00003 1.89198 A2 1.89671 0.00000 0.00000 0.00021 0.00021 1.89692 A3 1.92928 0.00001 0.00000 0.00026 0.00026 1.92953 A4 1.89762 0.00000 0.00000 -0.00022 -0.00022 1.89740 A5 1.90727 -0.00002 0.00000 -0.00066 -0.00066 1.90661 A6 1.94011 0.00000 0.00000 0.00037 0.00037 1.94048 A7 2.05228 -0.00015 0.00000 -0.00307 -0.00307 2.04921 A8 1.88514 0.00001 0.00000 0.00039 0.00039 1.88553 A9 2.03878 0.00009 0.00000 0.00077 0.00077 2.03956 A10 1.90400 0.00006 0.00000 0.00227 0.00226 1.90627 A11 1.95764 0.00004 0.00000 -0.00318 -0.00318 1.95446 A12 1.91230 -0.00003 0.00000 0.00068 0.00068 1.91298 A13 1.89329 -0.00003 0.00000 -0.00127 -0.00127 1.89202 A14 1.89801 -0.00001 0.00000 -0.00090 -0.00090 1.89710 A15 1.89768 -0.00003 0.00000 0.00242 0.00242 1.90010 A16 1.92095 -0.00002 0.00000 0.00106 0.00106 1.92201 A17 1.96776 0.00005 0.00000 0.00116 0.00116 1.96892 A18 1.88710 -0.00005 0.00000 -0.00314 -0.00314 1.88396 A19 1.93395 0.00000 0.00000 -0.00005 -0.00005 1.93390 A20 1.88088 0.00001 0.00000 0.00008 0.00008 1.88096 A21 1.86986 0.00002 0.00000 0.00074 0.00074 1.87060 A22 1.92687 0.00000 0.00000 0.00073 0.00073 1.92760 A23 1.93160 0.00000 0.00000 -0.00062 -0.00062 1.93099 A24 1.91754 0.00001 0.00000 0.00010 0.00010 1.91765 A25 1.89893 0.00000 0.00000 -0.00031 -0.00031 1.89862 A26 1.89178 0.00000 0.00000 0.00012 0.00012 1.89190 A27 1.89633 0.00000 0.00000 -0.00003 -0.00003 1.89631 A28 1.92575 0.00052 0.00000 0.00131 0.00131 1.92705 A29 1.78924 0.00004 0.00000 -0.00180 -0.00180 1.78745 A30 1.88874 -0.00019 0.00000 -0.00077 -0.00077 1.88797 A31 1.74564 -0.00021 0.00000 0.00074 0.00074 1.74638 D1 -1.15231 0.00000 0.00000 -0.01270 -0.01270 -1.16501 D2 1.20098 0.00000 0.00000 -0.01413 -0.01413 1.18686 D3 0.92847 -0.00001 0.00000 -0.01291 -0.01291 0.91556 D4 -3.00143 -0.00001 0.00000 -0.01434 -0.01434 -3.01577 D5 3.02297 -0.00001 0.00000 -0.01338 -0.01338 3.00959 D6 -0.90693 -0.00001 0.00000 -0.01481 -0.01481 -0.92174 D7 2.44574 -0.00004 0.00000 0.05761 0.05761 2.50336 D8 -1.73943 -0.00001 0.00000 0.05552 0.05552 -1.68391 D9 0.36976 -0.00004 0.00000 0.05695 0.05695 0.42671 D10 0.16081 0.00001 0.00000 0.05955 0.05956 0.22037 D11 2.25883 0.00004 0.00000 0.05746 0.05746 2.31629 D12 -1.91517 0.00001 0.00000 0.05890 0.05890 -1.85628 D13 3.06970 -0.00012 0.00000 -0.02193 -0.02193 3.04776 D14 -0.85327 -0.00024 0.00000 -0.02532 -0.02532 -0.87859 D15 1.19367 -0.00006 0.00000 -0.03135 -0.03135 1.16231 D16 -2.92052 -0.00005 0.00000 -0.02977 -0.02977 -2.95029 D17 -0.85663 -0.00003 0.00000 -0.03021 -0.03021 -0.88684 D18 -2.98529 0.00002 0.00000 -0.03137 -0.03137 -3.01665 D19 -0.81629 0.00003 0.00000 -0.02979 -0.02979 -0.84607 D20 1.24761 0.00005 0.00000 -0.03023 -0.03023 1.21738 D21 -0.92394 -0.00003 0.00000 -0.03181 -0.03181 -0.95574 D22 1.24506 -0.00001 0.00000 -0.03023 -0.03022 1.21484 D23 -2.97423 0.00000 0.00000 -0.03067 -0.03067 -3.00490 D24 1.05479 -0.00001 0.00000 -0.01205 -0.01205 1.04274 D25 -3.12491 -0.00001 0.00000 -0.01236 -0.01236 -3.13727 D26 -1.03074 -0.00001 0.00000 -0.01272 -0.01272 -1.04346 D27 -3.06655 0.00000 0.00000 -0.00984 -0.00984 -3.07639 D28 -0.96307 -0.00001 0.00000 -0.01015 -0.01015 -0.97322 D29 1.13110 -0.00001 0.00000 -0.01051 -0.01051 1.12059 D30 -1.01917 0.00001 0.00000 -0.00934 -0.00934 -1.02851 D31 1.08431 0.00001 0.00000 -0.00965 -0.00965 1.07466 D32 -3.10471 0.00001 0.00000 -0.01001 -0.01001 -3.11471 D33 1.23178 -0.00006 0.00000 0.00157 0.00157 1.23334 D34 -0.84412 -0.00001 0.00000 0.00198 0.00198 -0.84214 D35 -2.92601 -0.00002 0.00000 0.00160 0.00160 -2.92441 D36 -1.27384 -0.00012 0.00000 -0.02881 -0.02881 -1.30265 D37 -0.89127 -0.00004 0.00000 -0.00127 -0.00127 -0.89253 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.197088 0.001800 NO RMS Displacement 0.041824 0.001200 NO Predicted change in Energy=-7.595281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620234 1.814222 -0.139612 2 1 0 2.017408 2.066184 -1.125700 3 1 0 0.842707 2.534299 0.112189 4 1 0 2.422502 1.896933 0.590911 5 6 0 1.031504 0.431333 -0.145440 6 1 0 0.507590 0.246025 1.041430 7 6 0 -0.211962 0.205407 -0.983744 8 1 0 -0.168616 -0.786357 -1.428661 9 6 0 -1.496314 0.305695 -0.146224 10 1 0 -1.633704 1.330811 0.211014 11 6 0 -2.721293 -0.171560 -0.892384 12 1 0 -2.604702 -1.214116 -1.188237 13 1 0 -3.609189 -0.081236 -0.269579 14 1 0 -2.863948 0.427094 -1.791395 15 8 0 2.068580 -0.476285 -0.305214 16 8 0 1.584087 -1.806477 -0.194185 17 1 0 1.436404 -1.895120 0.757032 18 1 0 -0.253773 0.947513 -1.785289 19 8 0 -1.344075 -0.533555 0.991356 20 8 0 -0.409245 0.048965 1.837414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092520 0.000000 3 H 1.089249 1.769582 0.000000 4 H 1.088181 1.771863 1.769509 0.000000 5 C 1.503003 2.146079 2.127083 2.150598 0.000000 6 H 2.256563 3.207644 2.492387 2.568142 1.310528 7 C 2.580268 2.907358 2.781570 3.504454 1.516576 8 H 3.409493 3.606587 3.797861 4.241769 2.137688 9 C 3.462450 4.050300 3.241060 4.293311 2.530938 10 H 3.308283 3.957044 2.755134 4.113104 2.835393 11 C 4.833099 5.245686 4.586168 5.739116 3.873614 12 H 5.302879 5.668172 5.256078 6.173878 4.125157 13 H 5.563858 6.083005 5.177465 6.405848 4.670564 14 H 4.975982 5.192052 4.669394 5.981836 4.228917 15 O 2.339842 2.672071 3.277287 2.561340 1.387381 16 O 3.621291 4.006618 4.414277 3.877443 2.305540 17 H 3.820600 4.424271 4.515314 3.921690 2.528000 18 H 2.640330 2.616247 2.705658 3.702725 2.146505 19 O 3.946932 4.747645 3.868679 4.500526 2.804762 20 O 3.338195 4.328724 3.274243 3.603823 2.480659 6 7 8 9 10 6 H 0.000000 7 C 2.149590 0.000000 8 H 2.761235 1.087854 0.000000 9 C 2.330174 1.536573 2.144762 0.000000 10 H 2.539979 2.171482 3.052444 1.094238 0.000000 11 C 3.786780 2.539133 2.679874 1.511655 2.158114 12 H 4.097535 2.789636 2.485014 2.150382 3.062253 13 H 4.332865 3.483296 3.698406 2.151552 2.475356 14 H 4.407375 2.781093 2.978063 2.142837 2.517905 15 O 2.184462 2.475071 2.522563 3.653114 4.151987 16 O 2.626472 2.810137 2.374140 3.735296 4.512310 17 H 2.351187 3.187417 2.929625 3.776280 4.486684 18 H 3.010333 1.093135 1.772213 2.154616 2.456899 19 O 2.009705 2.393484 2.702239 1.421832 2.041734 20 O 1.230044 2.832371 3.379779 2.276499 2.405744 11 12 13 14 15 11 C 0.000000 12 H 1.089975 0.000000 13 H 1.088303 1.770973 0.000000 14 H 1.089476 1.767648 1.769098 0.000000 15 O 4.835340 4.812867 5.691608 5.230169 0.000000 16 O 4.657975 4.345685 5.472865 5.227326 1.420025 17 H 4.793504 4.536339 5.459131 5.511823 1.881784 18 H 2.852763 3.248996 3.822894 2.661557 3.100185 19 O 2.361408 2.608250 2.631595 3.313090 3.651108 20 O 3.584131 3.945880 3.833538 4.397363 3.317583 16 17 18 19 20 16 O 0.000000 17 H 0.966687 0.000000 18 H 3.673391 4.171410 0.000000 19 O 3.405873 3.104808 3.330477 0.000000 20 O 3.397563 2.890175 3.735711 1.388903 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 1.658226 1.773459 0.266647 2 1 0 2.054435 2.237208 -0.639751 3 1 0 0.901834 2.434061 0.688473 4 1 0 2.467885 1.665736 0.985666 5 6 0 1.033295 0.443891 -0.050732 6 1 0 0.513663 0.001532 1.068100 7 6 0 -0.221976 0.447789 -0.901780 8 1 0 -0.208095 -0.414855 -1.564409 9 6 0 -1.496886 0.382161 -0.046587 10 1 0 -1.604562 1.299772 0.539717 11 6 0 -2.739594 0.119861 -0.866330 12 1 0 -2.652705 -0.828421 -1.396669 13 1 0 -3.620080 0.084770 -0.227646 14 1 0 -2.873235 0.913516 -1.600639 15 8 0 2.044902 -0.426590 -0.429863 16 8 0 1.526436 -1.734431 -0.622781 17 1 0 1.383657 -2.037222 0.284090 18 1 0 -0.250301 1.356003 -1.509471 19 8 0 -1.358194 -0.700921 0.864074 20 8 0 -0.402004 -0.352440 1.809225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1654468 1.1227628 1.0683801 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 514.0573007499 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 = 514.0451294375 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.005012 0.003610 -0.011699 Ang= 1.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828930366 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.000007871 -0.000033082 -0.000024359 2 1 0.000003049 -0.000006607 -0.000006503 3 1 0.000013993 0.000007020 0.000004859 4 1 0.000018191 -0.000002561 -0.000008882 5 6 -0.000521770 -0.000022363 -0.000071109 6 1 0.000064815 0.000097289 -0.000048825 7 6 0.000084883 -0.000020260 -0.000001115 8 1 0.000118519 -0.000059092 -0.000029110 9 6 0.000017078 -0.000011236 0.000055544 10 1 -0.000089062 0.000008392 -0.000059031 11 6 0.000022072 -0.000077206 0.000019058 12 1 -0.000010328 -0.000008042 0.000019060 13 1 -0.000010681 0.000023691 -0.000004307 14 1 0.000010134 -0.000004427 -0.000012131 15 8 0.000269453 -0.000627576 0.000423711 16 8 -0.000113159 0.000604293 -0.000309011 17 1 0.000034598 0.000016578 -0.000014951 18 1 -0.000001250 0.000091067 0.000059895 19 8 0.000224055 0.000224628 0.000349636 20 8 -0.000142460 -0.000200506 -0.000342428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627576 RMS 0.000176983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641994 RMS 0.000170053 Search for a saddle point. Step number 6 out of a maximum of 97 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 --- -0.17150 0.00090 0.00202 0.00266 0.00828 Eigenvalues --- 0.01071 0.02254 0.02647 0.03530 0.03642 Eigenvalues --- 0.03938 0.04325 0.04429 0.04489 0.05533 Eigenvalues --- 0.05625 0.05801 0.07145 0.07386 0.10307 Eigenvalues --- 0.11518 0.12090 0.12299 0.12881 0.14120 Eigenvalues --- 0.14569 0.14978 0.16856 0.17809 0.18581 Eigenvalues --- 0.19638 0.22078 0.23817 0.24432 0.26246 Eigenvalues --- 0.27390 0.28641 0.29498 0.30362 0.31629 Eigenvalues --- 0.31992 0.32501 0.32891 0.33079 0.33206 Eigenvalues --- 0.33396 0.33788 0.33827 0.33975 0.42830 Eigenvalues --- 0.47583 0.57906 0.78661 1.57403 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94870 -0.15371 -0.09155 0.09011 -0.08399 D14 D10 A12 D33 A30 1 -0.07027 0.06562 0.05229 -0.04664 -0.04521 RFO step: Lambda0=5.768055376D-07 Lambda=-4.12371756D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03281323 RMS(Int)= 0.00026608 Iteration 2 RMS(Cart)= 0.00050946 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06456 0.00001 0.00000 0.00004 0.00004 2.06460 R2 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R3 2.05636 0.00001 0.00000 0.00003 0.00003 2.05639 R4 2.84026 -0.00001 0.00000 -0.00018 -0.00018 2.84008 R5 2.86591 -0.00025 0.00000 0.00038 0.00038 2.86629 R6 2.62177 0.00014 0.00000 0.00145 0.00145 2.62322 R7 2.32445 0.00010 0.00000 0.00160 0.00160 2.32604 R8 2.05575 0.00007 0.00000 0.00004 0.00004 2.05579 R9 2.90370 -0.00008 0.00000 0.00211 0.00211 2.90581 R10 2.06573 0.00002 0.00000 -0.00040 -0.00040 2.06533 R11 2.06781 0.00000 0.00000 -0.00016 -0.00016 2.06765 R12 2.85661 0.00000 0.00000 0.00005 0.00005 2.85667 R13 2.68687 -0.00009 0.00000 -0.00046 -0.00046 2.68642 R14 2.05975 0.00000 0.00000 0.00001 0.00001 2.05976 R15 2.05660 0.00001 0.00000 0.00001 0.00001 2.05661 R16 2.05881 0.00001 0.00000 0.00007 0.00007 2.05888 R17 2.68346 -0.00058 0.00000 -0.00234 -0.00234 2.68112 R18 1.82677 -0.00002 0.00000 0.00040 0.00040 1.82718 R19 2.62465 -0.00033 0.00000 -0.00092 -0.00092 2.62372 A1 1.89198 0.00000 0.00000 -0.00005 -0.00005 1.89193 A2 1.89692 -0.00001 0.00000 -0.00014 -0.00014 1.89678 A3 1.92953 -0.00002 0.00000 -0.00017 -0.00017 1.92937 A4 1.89740 0.00000 0.00000 0.00018 0.00018 1.89758 A5 1.90661 0.00003 0.00000 0.00036 0.00036 1.90697 A6 1.94048 0.00000 0.00000 -0.00018 -0.00018 1.94030 A7 2.04921 0.00026 0.00000 0.00220 0.00220 2.05141 A8 1.88553 -0.00003 0.00000 -0.00030 -0.00030 1.88523 A9 2.03956 -0.00017 0.00000 -0.00064 -0.00064 2.03891 A10 1.90627 -0.00004 0.00000 -0.00143 -0.00143 1.90483 A11 1.95446 -0.00054 0.00000 0.00280 0.00280 1.95726 A12 1.91298 0.00027 0.00000 -0.00082 -0.00082 1.91215 A13 1.89202 0.00024 0.00000 0.00131 0.00131 1.89333 A14 1.89710 -0.00004 0.00000 0.00048 0.00048 1.89758 A15 1.90010 0.00012 0.00000 -0.00236 -0.00236 1.89774 A16 1.92201 0.00000 0.00000 -0.00101 -0.00101 1.92100 A17 1.96892 0.00019 0.00000 -0.00095 -0.00096 1.96797 A18 1.88396 -0.00033 0.00000 0.00275 0.00275 1.88671 A19 1.93390 -0.00008 0.00000 0.00005 0.00005 1.93395 A20 1.88096 0.00002 0.00000 -0.00010 -0.00010 1.88086 A21 1.87060 0.00018 0.00000 -0.00061 -0.00061 1.87000 A22 1.92760 0.00000 0.00000 -0.00063 -0.00063 1.92697 A23 1.93099 0.00000 0.00000 0.00050 0.00050 1.93148 A24 1.91765 0.00000 0.00000 -0.00001 -0.00001 1.91764 A25 1.89862 0.00000 0.00000 0.00023 0.00023 1.89886 A26 1.89190 0.00000 0.00000 -0.00010 -0.00010 1.89180 A27 1.89631 0.00000 0.00000 0.00001 0.00001 1.89631 A28 1.92705 -0.00064 0.00000 -0.00072 -0.00072 1.92633 A29 1.78745 -0.00004 0.00000 0.00115 0.00115 1.78859 A30 1.88797 -0.00040 0.00000 0.00042 0.00042 1.88838 A31 1.74638 0.00009 0.00000 -0.00100 -0.00100 1.74538 D1 -1.16501 0.00001 0.00000 0.00848 0.00848 -1.15653 D2 1.18686 -0.00002 0.00000 0.00934 0.00934 1.19620 D3 0.91556 0.00002 0.00000 0.00854 0.00854 0.92410 D4 -3.01577 -0.00001 0.00000 0.00941 0.00941 -3.00636 D5 3.00959 0.00003 0.00000 0.00889 0.00889 3.01847 D6 -0.92174 0.00000 0.00000 0.00975 0.00975 -0.91199 D7 2.50336 0.00007 0.00000 -0.04692 -0.04692 2.45644 D8 -1.68391 0.00000 0.00000 -0.04445 -0.04445 -1.72836 D9 0.42671 -0.00002 0.00000 -0.04616 -0.04616 0.38056 D10 0.22037 0.00001 0.00000 -0.04818 -0.04818 0.17219 D11 2.31629 -0.00006 0.00000 -0.04571 -0.04571 2.27058 D12 -1.85628 -0.00008 0.00000 -0.04741 -0.04741 -1.90369 D13 3.04776 0.00028 0.00000 0.01636 0.01636 3.06412 D14 -0.87859 0.00047 0.00000 0.01868 0.01868 -0.85992 D15 1.16231 0.00013 0.00000 0.02629 0.02629 1.18860 D16 -2.95029 0.00017 0.00000 0.02490 0.02489 -2.92540 D17 -0.88684 0.00029 0.00000 0.02537 0.02537 -0.86147 D18 -3.01665 -0.00009 0.00000 0.02713 0.02713 -2.98952 D19 -0.84607 -0.00005 0.00000 0.02574 0.02574 -0.82034 D20 1.21738 0.00007 0.00000 0.02621 0.02621 1.24359 D21 -0.95574 0.00006 0.00000 0.02713 0.02713 -0.92862 D22 1.21484 0.00010 0.00000 0.02573 0.02573 1.24057 D23 -3.00490 0.00022 0.00000 0.02621 0.02621 -2.97869 D24 1.04274 -0.00007 0.00000 0.01075 0.01075 1.05350 D25 -3.13727 -0.00007 0.00000 0.01096 0.01096 -3.12631 D26 -1.04346 -0.00008 0.00000 0.01128 0.01128 -1.03219 D27 -3.07639 0.00001 0.00000 0.00876 0.00876 -3.06763 D28 -0.97322 0.00001 0.00000 0.00897 0.00897 -0.96426 D29 1.12059 0.00001 0.00000 0.00928 0.00928 1.12987 D30 -1.02851 0.00010 0.00000 0.00831 0.00831 -1.02019 D31 1.07466 0.00010 0.00000 0.00852 0.00852 1.08318 D32 -3.11471 0.00010 0.00000 0.00884 0.00884 -3.10588 D33 1.23334 -0.00021 0.00000 -0.00136 -0.00136 1.23198 D34 -0.84214 -0.00004 0.00000 -0.00162 -0.00162 -0.84376 D35 -2.92441 -0.00006 0.00000 -0.00130 -0.00130 -2.92570 D36 -1.30265 -0.00005 0.00000 0.01503 0.01503 -1.28762 D37 -0.89253 0.00017 0.00000 -0.00062 -0.00062 -0.89316 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.142479 0.001800 NO RMS Displacement 0.032806 0.001200 NO Predicted change in Energy=-2.076936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645455 1.815767 -0.145755 2 1 0 2.043111 2.055811 -1.134642 3 1 0 0.882951 2.551711 0.106125 4 1 0 2.452445 1.886190 0.580864 5 6 0 1.030838 0.444283 -0.143115 6 1 0 0.506189 0.270428 1.042741 7 6 0 -0.213965 0.232075 -0.983380 8 1 0 -0.162221 -0.745990 -1.456861 9 6 0 -1.499410 0.298967 -0.142166 10 1 0 -1.657979 1.318977 0.220613 11 6 0 -2.714522 -0.199820 -0.890433 12 1 0 -2.579318 -1.240802 -1.183913 13 1 0 -3.605631 -0.123202 -0.270377 14 1 0 -2.864607 0.394551 -1.791119 15 8 0 2.052153 -0.484151 -0.291044 16 8 0 1.538610 -1.803095 -0.192985 17 1 0 1.361007 -1.888307 0.753636 18 1 0 -0.264197 0.996831 -1.762550 19 8 0 -1.330170 -0.542940 0.990738 20 8 0 -0.406543 0.052494 1.839304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092542 0.000000 3 H 1.089251 1.769573 0.000000 4 H 1.088195 1.771803 1.769634 0.000000 5 C 1.502907 2.145890 2.127262 2.150398 0.000000 6 H 2.257991 3.207915 2.494685 2.571368 1.308334 7 C 2.582081 2.905734 2.787644 3.506095 1.516777 8 H 3.398425 3.580140 3.796069 4.232868 2.136836 9 C 3.491543 4.076882 3.288183 4.319630 2.534418 10 H 3.360611 4.009702 2.826494 4.164985 2.850812 11 C 4.860713 5.270918 4.637442 5.763133 3.873122 12 H 5.316868 5.677757 5.294776 6.181517 4.117766 13 H 5.599021 6.115827 5.238729 6.439142 4.672802 14 H 5.006769 5.222685 4.721977 6.010185 4.229998 15 O 2.340115 2.676406 3.277382 2.557143 1.388148 16 O 3.620747 4.004047 4.414033 3.878758 2.304566 17 H 3.822301 4.425712 4.512380 3.932927 2.520744 18 H 2.632765 2.615220 2.688037 3.696308 2.145925 19 O 3.963516 4.759177 3.906061 4.514072 2.799034 20 O 3.355635 4.342630 3.303451 3.622144 2.479828 6 7 8 9 10 6 H 0.000000 7 C 2.150642 0.000000 8 H 2.779908 1.087875 0.000000 9 C 2.329645 1.537688 2.146725 0.000000 10 H 2.541451 2.171666 3.052098 1.094155 0.000000 11 C 3.785667 2.539282 2.670838 1.511684 2.158113 12 H 4.094161 2.793648 2.482276 2.149959 3.061703 13 H 4.334315 3.483962 3.694953 2.151937 2.472711 14 H 4.405500 2.775741 2.952194 2.142882 2.521424 15 O 2.176781 2.475399 2.516176 3.639922 4.156699 16 O 2.625340 2.799671 2.368054 3.694700 4.487380 17 H 2.339750 3.161294 2.917432 3.710608 4.436786 18 H 2.998468 1.092923 1.772363 2.153697 2.445270 19 O 2.009101 2.396602 2.719572 1.421590 2.041393 20 O 1.230888 2.834939 3.400290 2.276253 2.406290 11 12 13 14 15 11 C 0.000000 12 H 1.089978 0.000000 13 H 1.088309 1.771129 0.000000 14 H 1.089512 1.767617 1.769135 0.000000 15 O 4.812618 4.777055 5.669323 5.215061 0.000000 16 O 4.598483 4.272638 5.412139 5.174166 1.418786 17 H 4.707854 4.438414 5.369515 5.435350 1.881673 18 H 2.862980 3.271331 3.827040 2.669399 3.118351 19 O 2.360713 2.603169 2.635207 3.312418 3.617531 20 O 3.583559 3.941244 3.836116 4.397619 3.297204 16 17 18 19 20 16 O 0.000000 17 H 0.966900 0.000000 18 H 3.681471 4.158906 0.000000 19 O 3.349491 3.018056 3.329833 0.000000 20 O 3.370018 2.840706 3.726310 1.388414 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 1.717795 1.745575 0.261528 2 1 0 2.117342 2.197237 -0.649522 3 1 0 0.990808 2.431226 0.694933 4 1 0 2.533215 1.608101 0.968889 5 6 0 1.043046 0.439178 -0.049554 6 1 0 0.521231 0.010150 1.070884 7 6 0 -0.216983 0.484033 -0.892718 8 1 0 -0.212631 -0.354750 -1.585464 9 6 0 -1.491057 0.401782 -0.035716 10 1 0 -1.601201 1.311968 0.561447 11 6 0 -2.733350 0.145435 -0.858021 12 1 0 -2.646893 -0.800614 -1.392408 13 1 0 -3.614925 0.109000 -0.220908 14 1 0 -2.864540 0.942484 -1.589142 15 8 0 2.020927 -0.468610 -0.432471 16 8 0 1.450283 -1.750843 -0.640307 17 1 0 1.277071 -2.051232 0.262278 18 1 0 -0.239845 1.413459 -1.467285 19 8 0 -1.349743 -0.691473 0.861916 20 8 0 -0.393509 -0.353205 1.810011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1613595 1.1313402 1.0745527 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 514.6038009505 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 = 514.5916256634 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.002844 -0.002825 0.009169 Ang= -1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828949629 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.000005011 -0.000001933 -0.000004072 2 1 -0.000000777 -0.000000774 0.000000691 3 1 -0.000001034 -0.000000731 0.000001608 4 1 -0.000000307 -0.000000471 0.000000420 5 6 -0.000003737 0.000008148 0.000034829 6 1 0.000025726 0.000010529 -0.000034855 7 6 -0.000001824 -0.000015378 -0.000010934 8 1 -0.000003764 0.000007118 -0.000008554 9 6 0.000000421 0.000001797 0.000000596 10 1 -0.000003303 0.000002591 -0.000005669 11 6 0.000000707 -0.000001418 -0.000002832 12 1 -0.000000024 -0.000000025 0.000001006 13 1 0.000000576 0.000001786 -0.000002329 14 1 0.000001779 -0.000001285 -0.000001885 15 8 -0.000015377 0.000014155 0.000001122 16 8 0.000004870 -0.000015163 0.000018464 17 1 0.000012077 -0.000020154 -0.000013125 18 1 -0.000001136 0.000004183 0.000007030 19 8 -0.000011436 0.000000581 -0.000008006 20 8 -0.000008448 0.000006442 0.000026497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034855 RMS 0.000010605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092981 RMS 0.000017525 Search for a saddle point. Step number 7 out of a maximum of 97 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 --- -0.17160 0.00109 0.00197 0.00263 0.00812 Eigenvalues --- 0.01079 0.02317 0.02650 0.03532 0.03643 Eigenvalues --- 0.03938 0.04326 0.04429 0.04491 0.05533 Eigenvalues --- 0.05625 0.05803 0.07145 0.07388 0.10310 Eigenvalues --- 0.11519 0.12090 0.12299 0.12884 0.14120 Eigenvalues --- 0.14569 0.14979 0.16852 0.17816 0.18580 Eigenvalues --- 0.19637 0.22064 0.23811 0.24436 0.26213 Eigenvalues --- 0.27409 0.28637 0.29505 0.30357 0.31637 Eigenvalues --- 0.31998 0.32511 0.32892 0.33079 0.33206 Eigenvalues --- 0.33396 0.33789 0.33830 0.33977 0.42746 Eigenvalues --- 0.47585 0.57914 0.78684 1.57494 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94851 -0.15434 -0.09150 0.09052 -0.08384 D14 D10 A12 D33 A30 1 -0.07040 0.06490 0.05217 -0.04649 -0.04502 RFO step: Lambda0=1.989884520D-08 Lambda=-2.61752582D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246131 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000315 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 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R4 2.84008 0.00000 0.00000 0.00002 0.00002 2.84010 R5 2.86629 0.00002 0.00000 -0.00009 -0.00009 2.86620 R6 2.62322 0.00002 0.00000 0.00007 0.00007 2.62329 R7 2.32604 0.00004 0.00000 -0.00061 -0.00061 2.32544 R8 2.05579 0.00000 0.00000 -0.00003 -0.00003 2.05576 R9 2.90581 -0.00002 0.00000 -0.00004 -0.00004 2.90577 R10 2.06533 0.00000 0.00000 0.00003 0.00003 2.06536 R11 2.06765 0.00000 0.00000 0.00002 0.00002 2.06767 R12 2.85667 0.00000 0.00000 0.00002 0.00002 2.85669 R13 2.68642 -0.00002 0.00000 -0.00003 -0.00003 2.68638 R14 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R15 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R17 2.68112 0.00003 0.00000 -0.00003 -0.00003 2.68109 R18 1.82718 -0.00001 0.00000 -0.00010 -0.00010 1.82707 R19 2.62372 0.00001 0.00000 0.00003 0.00003 2.62375 A1 1.89193 0.00000 0.00000 0.00004 0.00004 1.89198 A2 1.89678 0.00000 0.00000 0.00001 0.00001 1.89679 A3 1.92937 0.00000 0.00000 -0.00001 -0.00001 1.92936 A4 1.89758 0.00000 0.00000 -0.00003 -0.00003 1.89755 A5 1.90697 0.00000 0.00000 -0.00004 -0.00004 1.90693 A6 1.94030 0.00000 0.00000 0.00002 0.00002 1.94033 A7 2.05141 -0.00001 0.00000 -0.00013 -0.00013 2.05128 A8 1.88523 -0.00001 0.00000 -0.00017 -0.00017 1.88505 A9 2.03891 0.00001 0.00000 0.00015 0.00015 2.03906 A10 1.90483 0.00001 0.00000 0.00018 0.00018 1.90502 A11 1.95726 -0.00003 0.00000 -0.00009 -0.00009 1.95717 A12 1.91215 0.00002 0.00000 -0.00006 -0.00006 1.91209 A13 1.89333 0.00002 0.00000 0.00006 0.00006 1.89340 A14 1.89758 -0.00001 0.00000 -0.00002 -0.00002 1.89756 A15 1.89774 0.00000 0.00000 -0.00007 -0.00007 1.89767 A16 1.92100 0.00000 0.00000 0.00000 0.00000 1.92101 A17 1.96797 0.00002 0.00000 -0.00006 -0.00006 1.96790 A18 1.88671 -0.00003 0.00000 0.00007 0.00007 1.88678 A19 1.93395 -0.00001 0.00000 -0.00003 -0.00003 1.93391 A20 1.88086 0.00000 0.00000 0.00010 0.00010 1.88096 A21 1.87000 0.00002 0.00000 -0.00007 -0.00007 1.86992 A22 1.92697 0.00000 0.00000 -0.00004 -0.00004 1.92694 A23 1.93148 0.00000 0.00000 0.00000 0.00000 1.93149 A24 1.91764 0.00000 0.00000 0.00003 0.00003 1.91766 A25 1.89886 0.00000 0.00000 -0.00001 -0.00001 1.89885 A26 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A27 1.89631 0.00000 0.00000 0.00000 0.00000 1.89632 A28 1.92633 0.00009 0.00000 0.00018 0.00018 1.92651 A29 1.78859 0.00003 0.00000 -0.00009 -0.00009 1.78851 A30 1.88838 -0.00006 0.00000 0.00002 0.00002 1.88841 A31 1.74538 -0.00002 0.00000 -0.00002 -0.00002 1.74537 D1 -1.15653 0.00000 0.00000 -0.00034 -0.00034 -1.15687 D2 1.19620 0.00000 0.00000 -0.00042 -0.00042 1.19577 D3 0.92410 0.00000 0.00000 -0.00031 -0.00031 0.92379 D4 -3.00636 0.00000 0.00000 -0.00040 -0.00040 -3.00675 D5 3.01847 0.00000 0.00000 -0.00036 -0.00036 3.01811 D6 -0.91199 0.00000 0.00000 -0.00044 -0.00044 -0.91243 D7 2.45644 0.00000 0.00000 0.00272 0.00272 2.45915 D8 -1.72836 0.00001 0.00000 0.00286 0.00286 -1.72550 D9 0.38056 -0.00001 0.00000 0.00267 0.00267 0.38323 D10 0.17219 0.00001 0.00000 0.00297 0.00297 0.17516 D11 2.27058 0.00002 0.00000 0.00311 0.00311 2.27369 D12 -1.90369 0.00001 0.00000 0.00292 0.00292 -1.90077 D13 3.06412 0.00001 0.00000 0.00057 0.00057 3.06469 D14 -0.85992 0.00000 0.00000 0.00034 0.00034 -0.85957 D15 1.18860 0.00000 0.00000 -0.00055 -0.00055 1.18806 D16 -2.92540 0.00000 0.00000 -0.00063 -0.00063 -2.92603 D17 -0.86147 0.00002 0.00000 -0.00071 -0.00071 -0.86219 D18 -2.98952 0.00000 0.00000 -0.00033 -0.00033 -2.98986 D19 -0.82034 0.00000 0.00000 -0.00042 -0.00042 -0.82076 D20 1.24359 0.00002 0.00000 -0.00050 -0.00050 1.24309 D21 -0.92862 0.00000 0.00000 -0.00037 -0.00037 -0.92898 D22 1.24057 0.00001 0.00000 -0.00045 -0.00045 1.24012 D23 -2.97869 0.00002 0.00000 -0.00053 -0.00053 -2.97922 D24 1.05350 -0.00001 0.00000 0.00045 0.00045 1.05395 D25 -3.12631 -0.00001 0.00000 0.00042 0.00042 -3.12589 D26 -1.03219 -0.00001 0.00000 0.00045 0.00045 -1.03174 D27 -3.06763 0.00000 0.00000 0.00039 0.00039 -3.06725 D28 -0.96426 0.00000 0.00000 0.00035 0.00035 -0.96390 D29 1.12987 0.00000 0.00000 0.00038 0.00038 1.13025 D30 -1.02019 0.00001 0.00000 0.00045 0.00045 -1.01974 D31 1.08318 0.00001 0.00000 0.00042 0.00042 1.08360 D32 -3.10588 0.00001 0.00000 0.00044 0.00044 -3.10543 D33 1.23198 -0.00002 0.00000 -0.00034 -0.00034 1.23164 D34 -0.84376 0.00000 0.00000 -0.00044 -0.00044 -0.84420 D35 -2.92570 -0.00001 0.00000 -0.00042 -0.00042 -2.92612 D36 -1.28762 -0.00003 0.00000 -0.00479 -0.00479 -1.29241 D37 -0.89316 0.00001 0.00000 -0.00056 -0.00056 -0.89372 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012863 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-1.209269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643953 1.815548 -0.144939 2 1 0 2.041549 2.056380 -1.133657 3 1 0 0.880646 2.550594 0.107126 4 1 0 2.450730 1.886519 0.581867 5 6 0 1.030705 0.443437 -0.142962 6 1 0 0.505954 0.269295 1.043096 7 6 0 -0.213946 0.230634 -0.983219 8 1 0 -0.162835 -0.748180 -1.455184 9 6 0 -1.499512 0.299890 -0.142417 10 1 0 -1.657154 1.320530 0.219022 11 6 0 -2.714916 -0.198547 -0.890465 12 1 0 -2.580847 -1.240154 -1.182241 13 1 0 -3.606208 -0.119877 -0.270929 14 1 0 -2.863874 0.394592 -1.792148 15 8 0 2.053107 -0.483737 -0.291643 16 8 0 1.541253 -1.803429 -0.195052 17 1 0 1.367814 -1.891350 0.752038 18 1 0 -0.263458 0.994229 -1.763599 19 8 0 -1.331572 -0.540873 0.991507 20 8 0 -0.407192 0.054275 1.839480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092541 0.000000 3 H 1.089251 1.769600 0.000000 4 H 1.088197 1.771808 1.769615 0.000000 5 C 1.502919 2.145895 2.127245 2.150426 0.000000 6 H 2.257735 3.207799 2.494145 2.571050 1.308596 7 C 2.581947 2.905725 2.787328 3.505987 1.516730 8 H 3.399106 3.581654 3.796258 4.233431 2.136917 9 C 3.489785 4.075160 3.285285 4.318147 2.534286 10 H 3.357799 4.006447 2.822412 4.162537 2.850423 11 C 4.859231 5.269516 4.634764 5.761872 3.873058 12 H 5.316224 5.677679 5.292842 6.181013 4.117995 13 H 5.596957 6.113718 5.235093 6.437343 4.672757 14 H 5.005289 5.220950 4.719854 6.008894 4.229651 15 O 2.340009 2.676064 3.277323 2.557193 1.388188 16 O 3.620780 4.003673 4.414208 3.878977 2.304730 17 H 3.823861 4.426549 4.514877 3.933695 2.523074 18 H 2.633029 2.614966 2.689026 3.696513 2.145854 19 O 3.962067 4.758149 3.902974 4.512853 2.799328 20 O 3.353684 4.341002 3.300180 3.620280 2.479732 6 7 8 9 10 6 H 0.000000 7 C 2.150745 0.000000 8 H 2.779198 1.087860 0.000000 9 C 2.329866 1.537669 2.146745 0.000000 10 H 2.542288 2.171660 3.052133 1.094164 0.000000 11 C 3.785703 2.539223 2.670977 1.511695 2.158105 12 H 4.093764 2.793752 2.482603 2.149943 3.061674 13 H 4.334512 3.483914 3.695137 2.151949 2.472577 14 H 4.405684 2.775494 2.952132 2.142910 2.521575 15 O 2.177675 2.475506 2.516775 3.641077 4.157186 16 O 2.626983 2.799882 2.367572 3.697698 4.490031 17 H 2.344335 3.164790 2.919170 3.717949 4.444177 18 H 2.999177 1.092942 1.772352 2.153640 2.445331 19 O 2.008864 2.396634 2.719415 1.421573 2.041460 20 O 1.230567 2.834797 3.399772 2.276270 2.406593 11 12 13 14 15 11 C 0.000000 12 H 1.089978 0.000000 13 H 1.088308 1.771122 0.000000 14 H 1.089511 1.767621 1.769137 0.000000 15 O 4.813934 4.779002 5.671037 5.215331 0.000000 16 O 4.601545 4.275924 5.416313 5.175630 1.418771 17 H 4.715091 4.444931 5.378240 5.441102 1.881561 18 H 2.862643 3.271198 3.826652 2.668809 3.117292 19 O 2.360646 2.602856 2.635327 3.312367 3.620192 20 O 3.583589 3.940953 3.836386 4.397706 3.299123 16 17 18 19 20 16 O 0.000000 17 H 0.966846 0.000000 18 H 3.680245 4.161255 0.000000 19 O 3.354861 3.027841 3.329866 0.000000 20 O 3.374436 2.849322 3.726439 1.388430 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 1.713995 1.748115 0.255446 2 1 0 2.113487 2.196897 -0.657049 3 1 0 0.985085 2.433935 0.685340 4 1 0 2.528989 1.615314 0.964192 5 6 0 1.042352 0.439003 -0.050960 6 1 0 0.520307 0.014053 1.071230 7 6 0 -0.217121 0.477944 -0.895165 8 1 0 -0.212003 -0.364994 -1.582820 9 6 0 -1.491608 0.400386 -0.038372 10 1 0 -1.602260 1.313997 0.553459 11 6 0 -2.733391 0.139129 -0.859921 12 1 0 -2.646622 -0.810165 -1.388470 13 1 0 -3.615384 0.106601 -0.223175 14 1 0 -2.864070 0.931715 -1.595967 15 8 0 2.022692 -0.467945 -0.429698 16 8 0 1.455373 -1.752247 -0.633726 17 1 0 1.286058 -2.051697 0.269852 18 1 0 -0.240129 1.403875 -1.475374 19 8 0 -1.350716 -0.687727 0.865525 20 8 0 -0.394702 -0.344205 1.811976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612464 1.1304742 1.0742406 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 514.5481596742 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 = 514.5359868227 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002266 0.000266 -0.000603 Ang= 0.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828949826 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.000001476 -0.000001350 -0.000002929 2 1 -0.000001026 0.000000258 0.000000132 3 1 0.000000287 -0.000000402 0.000001887 4 1 0.000000165 -0.000001264 0.000000168 5 6 0.000018948 0.000002413 0.000010838 6 1 0.000000657 -0.000007171 0.000000760 7 6 -0.000004638 0.000000618 -0.000004211 8 1 0.000005075 -0.000005260 -0.000000221 9 6 -0.000000048 -0.000002945 0.000000297 10 1 -0.000000128 0.000000438 -0.000001136 11 6 -0.000000420 0.000001775 -0.000002891 12 1 0.000000719 -0.000000165 -0.000001284 13 1 0.000000675 -0.000000428 -0.000001432 14 1 0.000000601 -0.000000051 -0.000000644 15 8 -0.000023907 0.000026226 0.000000840 16 8 -0.000005547 -0.000015227 0.000011299 17 1 0.000004278 -0.000006139 -0.000004006 18 1 0.000000675 0.000000962 0.000001564 19 8 -0.000011566 -0.000005829 -0.000012368 20 8 0.000013724 0.000013540 0.000003337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026226 RMS 0.000007193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023118 RMS 0.000006154 Search for a saddle point. Step number 8 out of a maximum of 97 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 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17197 0.00099 0.00212 0.00247 0.00726 Eigenvalues --- 0.01082 0.02366 0.02651 0.03529 0.03644 Eigenvalues --- 0.03940 0.04328 0.04429 0.04493 0.05533 Eigenvalues --- 0.05625 0.05802 0.07145 0.07388 0.10306 Eigenvalues --- 0.11518 0.12091 0.12299 0.12886 0.14120 Eigenvalues --- 0.14569 0.14979 0.16852 0.17822 0.18579 Eigenvalues --- 0.19637 0.22057 0.23808 0.24440 0.26181 Eigenvalues --- 0.27426 0.28637 0.29508 0.30351 0.31641 Eigenvalues --- 0.32002 0.32518 0.32894 0.33080 0.33206 Eigenvalues --- 0.33396 0.33789 0.33834 0.33975 0.42710 Eigenvalues --- 0.47588 0.57915 0.78678 1.57521 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94840 -0.15519 -0.09146 0.09134 -0.08365 D14 D10 A12 D33 A7 1 -0.07058 0.06429 0.05207 -0.04602 -0.04507 RFO step: Lambda0=2.591024617D-12 Lambda=-4.16631927D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098234 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R4 2.84010 0.00000 0.00000 0.00000 0.00000 2.84010 R5 2.86620 0.00000 0.00000 0.00000 0.00000 2.86620 R6 2.62329 -0.00002 0.00000 -0.00006 -0.00006 2.62324 R7 2.32544 0.00000 0.00000 -0.00012 -0.00012 2.32532 R8 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 R9 2.90577 -0.00001 0.00000 -0.00005 -0.00005 2.90572 R10 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R11 2.06767 0.00000 0.00000 0.00001 0.00001 2.06768 R12 2.85669 0.00000 0.00000 0.00001 0.00001 2.85670 R13 2.68638 -0.00001 0.00000 -0.00001 -0.00001 2.68637 R14 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05888 0.00000 0.00000 0.00000 0.00000 2.05887 R17 2.68109 0.00002 0.00000 0.00008 0.00008 2.68117 R18 1.82707 -0.00001 0.00000 -0.00005 -0.00005 1.82703 R19 2.62375 0.00002 0.00000 0.00004 0.00004 2.62379 A1 1.89198 0.00000 0.00000 0.00001 0.00001 1.89199 A2 1.89679 0.00000 0.00000 0.00002 0.00002 1.89680 A3 1.92936 0.00000 0.00000 0.00002 0.00002 1.92938 A4 1.89755 0.00000 0.00000 -0.00001 -0.00001 1.89754 A5 1.90693 0.00000 0.00000 -0.00001 -0.00001 1.90692 A6 1.94033 0.00000 0.00000 -0.00002 -0.00002 1.94031 A7 2.05128 0.00000 0.00000 -0.00004 -0.00004 2.05124 A8 1.88505 0.00000 0.00000 -0.00002 -0.00002 1.88503 A9 2.03906 -0.00001 0.00000 -0.00006 -0.00006 2.03901 A10 1.90502 0.00000 0.00000 -0.00006 -0.00006 1.90496 A11 1.95717 -0.00001 0.00000 -0.00003 -0.00003 1.95714 A12 1.91209 0.00000 0.00000 0.00001 0.00001 1.91211 A13 1.89340 0.00000 0.00000 0.00000 0.00000 1.89340 A14 1.89756 0.00000 0.00000 0.00003 0.00003 1.89759 A15 1.89767 0.00000 0.00000 0.00004 0.00004 1.89771 A16 1.92101 0.00000 0.00000 0.00002 0.00002 1.92102 A17 1.96790 0.00001 0.00000 0.00000 0.00000 1.96791 A18 1.88678 -0.00001 0.00000 -0.00003 -0.00003 1.88675 A19 1.93391 0.00000 0.00000 -0.00002 -0.00002 1.93389 A20 1.88096 0.00000 0.00000 0.00001 0.00001 1.88097 A21 1.86992 0.00000 0.00000 0.00002 0.00002 1.86994 A22 1.92694 0.00000 0.00000 0.00002 0.00002 1.92695 A23 1.93149 0.00000 0.00000 -0.00002 -0.00002 1.93147 A24 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A25 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A26 1.89181 0.00000 0.00000 0.00001 0.00001 1.89181 A27 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A28 1.92651 0.00002 0.00000 0.00003 0.00003 1.92654 A29 1.78851 0.00001 0.00000 -0.00007 -0.00007 1.78844 A30 1.88841 -0.00001 0.00000 -0.00004 -0.00004 1.88836 A31 1.74537 0.00000 0.00000 0.00001 0.00001 1.74537 D1 -1.15687 0.00000 0.00000 0.00071 0.00071 -1.15616 D2 1.19577 0.00000 0.00000 0.00056 0.00056 1.19634 D3 0.92379 0.00000 0.00000 0.00072 0.00072 0.92451 D4 -3.00675 0.00000 0.00000 0.00058 0.00058 -3.00618 D5 3.01811 0.00000 0.00000 0.00069 0.00069 3.01880 D6 -0.91243 0.00000 0.00000 0.00054 0.00054 -0.91189 D7 2.45915 0.00000 0.00000 0.00112 0.00112 2.46027 D8 -1.72550 0.00000 0.00000 0.00106 0.00106 -1.72443 D9 0.38323 0.00000 0.00000 0.00110 0.00110 0.38433 D10 0.17516 0.00000 0.00000 0.00126 0.00126 0.17642 D11 2.27369 0.00000 0.00000 0.00121 0.00121 2.27490 D12 -1.90077 0.00000 0.00000 0.00125 0.00125 -1.89952 D13 3.06469 0.00000 0.00000 -0.00009 -0.00009 3.06460 D14 -0.85957 0.00000 0.00000 -0.00023 -0.00023 -0.85980 D15 1.18806 0.00000 0.00000 -0.00039 -0.00039 1.18767 D16 -2.92603 0.00000 0.00000 -0.00040 -0.00040 -2.92643 D17 -0.86219 0.00000 0.00000 -0.00039 -0.00039 -0.86258 D18 -2.98986 0.00000 0.00000 -0.00047 -0.00047 -2.99033 D19 -0.82076 0.00000 0.00000 -0.00048 -0.00048 -0.82124 D20 1.24309 0.00000 0.00000 -0.00048 -0.00048 1.24261 D21 -0.92898 0.00000 0.00000 -0.00041 -0.00041 -0.92940 D22 1.24012 0.00000 0.00000 -0.00042 -0.00042 1.23969 D23 -2.97922 0.00000 0.00000 -0.00042 -0.00042 -2.97964 D24 1.05395 0.00000 0.00000 -0.00033 -0.00033 1.05361 D25 -3.12589 0.00000 0.00000 -0.00034 -0.00034 -3.12623 D26 -1.03174 0.00000 0.00000 -0.00036 -0.00036 -1.03209 D27 -3.06725 0.00000 0.00000 -0.00032 -0.00032 -3.06757 D28 -0.96390 0.00000 0.00000 -0.00033 -0.00033 -0.96424 D29 1.13025 0.00000 0.00000 -0.00034 -0.00034 1.12990 D30 -1.01974 0.00000 0.00000 -0.00031 -0.00031 -1.02006 D31 1.08360 0.00000 0.00000 -0.00032 -0.00032 1.08328 D32 -3.10543 0.00000 0.00000 -0.00034 -0.00034 -3.10577 D33 1.23164 -0.00001 0.00000 -0.00008 -0.00008 1.23156 D34 -0.84420 -0.00001 0.00000 -0.00009 -0.00009 -0.84428 D35 -2.92612 -0.00001 0.00000 -0.00008 -0.00008 -2.92620 D36 -1.29241 -0.00001 0.00000 -0.00210 -0.00210 -1.29451 D37 -0.89372 -0.00002 0.00000 -0.00033 -0.00033 -0.89405 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005555 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-2.083030D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643370 1.815474 -0.144684 2 1 0 2.040232 2.056892 -1.133553 3 1 0 0.879944 2.550114 0.108208 4 1 0 2.450580 1.886428 0.581643 5 6 0 1.030642 0.443132 -0.142879 6 1 0 0.505918 0.268744 1.043157 7 6 0 -0.213935 0.230027 -0.983169 8 1 0 -0.162960 -0.749177 -1.454355 9 6 0 -1.499563 0.300207 -0.142587 10 1 0 -1.656802 1.321060 0.218434 11 6 0 -2.715101 -0.197957 -0.890606 12 1 0 -2.581355 -1.239639 -1.182261 13 1 0 -3.606372 -0.118943 -0.271084 14 1 0 -2.863869 0.395132 -1.792352 15 8 0 2.053369 -0.483586 -0.291880 16 8 0 1.542100 -1.803556 -0.195355 17 1 0 1.370753 -1.892303 0.752013 18 1 0 -0.263137 0.993044 -1.764139 19 8 0 -1.332131 -0.540191 0.991675 20 8 0 -0.407488 0.054877 1.839456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092540 0.000000 3 H 1.089252 1.769606 0.000000 4 H 1.088197 1.771818 1.769609 0.000000 5 C 1.502917 2.145909 2.127234 2.150409 0.000000 6 H 2.257684 3.207750 2.493727 2.571304 1.308598 7 C 2.581914 2.905395 2.787557 3.505986 1.516730 8 H 3.399338 3.582037 3.796653 4.233473 2.136880 9 C 3.489136 4.074077 3.284362 4.317897 2.534239 10 H 3.356700 4.004669 2.820958 4.161989 2.850204 11 C 4.858660 5.268449 4.633991 5.761635 3.873071 12 H 5.315880 5.677020 5.292271 6.180940 4.118077 13 H 5.596226 6.112466 5.234000 6.437028 4.672715 14 H 5.004736 5.219738 4.719344 6.008593 4.229690 15 O 2.339967 2.676306 3.277245 2.556910 1.388157 16 O 3.620801 4.003924 4.414186 3.878794 2.304767 17 H 3.824395 4.427155 4.515578 3.933683 2.524038 18 H 2.633210 2.614368 2.690127 3.696632 2.145868 19 O 3.961575 4.757548 3.901765 4.512816 2.799434 20 O 3.352989 4.340297 3.298622 3.620115 2.479640 6 7 8 9 10 6 H 0.000000 7 C 2.150740 0.000000 8 H 2.778693 1.087868 0.000000 9 C 2.330007 1.537642 2.146731 0.000000 10 H 2.542616 2.171651 3.052159 1.094167 0.000000 11 C 3.785791 2.539206 2.671157 1.511698 2.158096 12 H 4.093771 2.793606 2.482584 2.149959 3.061687 13 H 4.334566 3.483888 3.695187 2.151939 2.472663 14 H 4.405854 2.775642 2.952726 2.142911 2.521431 15 O 2.177827 2.475438 2.516745 3.641421 4.157228 16 O 2.627168 2.799958 2.367282 3.698691 4.490815 17 H 2.345811 3.166446 2.920116 3.721038 4.447078 18 H 2.999495 1.092946 1.772381 2.153649 2.445505 19 O 2.008843 2.396582 2.719136 1.421567 2.041463 20 O 1.230505 2.834669 3.399337 2.276248 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.088308 1.771119 0.000000 14 H 1.089509 1.767626 1.769135 0.000000 15 O 4.814391 4.779651 5.671514 5.215630 0.000000 16 O 4.602726 4.277250 5.417602 5.176600 1.418813 17 H 4.718391 4.448207 5.381757 5.444096 1.881532 18 H 2.862458 3.270717 3.826610 2.668727 3.116759 19 O 2.360660 2.603035 2.635182 3.312379 3.621095 20 O 3.583607 3.941096 3.836333 4.397682 3.299751 16 17 18 19 20 16 O 0.000000 17 H 0.966821 0.000000 18 H 3.679801 4.162433 0.000000 19 O 3.356536 3.031704 3.329876 0.000000 20 O 3.375666 2.852400 3.726512 1.388452 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 1.712576 1.748993 0.253887 2 1 0 2.111266 2.197538 -0.659074 3 1 0 0.983152 2.434383 0.683599 4 1 0 2.527966 1.617482 0.962418 5 6 0 1.042105 0.439001 -0.051317 6 1 0 0.520129 0.014872 1.071218 7 6 0 -0.217213 0.476072 -0.895837 8 1 0 -0.211748 -0.368216 -1.581843 9 6 0 -1.491802 0.399854 -0.039124 10 1 0 -1.602559 1.314389 0.551267 11 6 0 -2.733472 0.137316 -0.860440 12 1 0 -2.646506 -0.812639 -1.387769 13 1 0 -3.615500 0.105445 -0.223709 14 1 0 -2.864243 0.928942 -1.597501 15 8 0 2.023270 -0.467415 -0.429081 16 8 0 1.457161 -1.752501 -0.631831 17 1 0 1.289925 -2.051932 0.272114 18 1 0 -0.240304 1.400881 -1.477840 19 8 0 -1.351001 -0.686843 0.866479 20 8 0 -0.395022 -0.341810 1.812447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612609 1.1302081 1.0741244 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 514.5314264199 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 = 514.5192547305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000075 -0.000228 Ang= 0.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 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) = -497.828949854 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 -0.000000228 -0.000000068 -0.000000640 2 1 0.000001047 -0.000000705 0.000001196 3 1 0.000000045 0.000000002 -0.000000729 4 1 -0.000000754 0.000000228 0.000001424 5 6 -0.000004535 0.000000444 -0.000000347 6 1 -0.000000443 0.000004513 0.000001863 7 6 0.000001015 -0.000000595 0.000000005 8 1 0.000001423 0.000000387 -0.000000417 9 6 -0.000000222 -0.000000195 -0.000001633 10 1 -0.000000511 0.000000077 -0.000001696 11 6 0.000000522 -0.000000734 -0.000000727 12 1 0.000000324 0.000000024 -0.000000661 13 1 -0.000000053 0.000000437 -0.000001714 14 1 0.000000953 -0.000000175 -0.000001393 15 8 0.000003836 -0.000011804 0.000000385 16 8 0.000003958 0.000007400 -0.000001029 17 1 -0.000002094 -0.000000186 0.000001384 18 1 0.000000193 0.000000636 0.000000435 19 8 0.000002598 0.000004337 0.000004962 20 8 -0.000007075 -0.000004024 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011804 RMS 0.000002641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009566 RMS 0.000003073 Search for a saddle point. Step number 9 out of a maximum of 97 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17254 0.00088 0.00220 0.00259 0.00706 Eigenvalues --- 0.01084 0.02410 0.02650 0.03529 0.03643 Eigenvalues --- 0.03940 0.04328 0.04430 0.04495 0.05533 Eigenvalues --- 0.05625 0.05801 0.07145 0.07389 0.10298 Eigenvalues --- 0.11518 0.12091 0.12299 0.12886 0.14120 Eigenvalues --- 0.14570 0.14979 0.16855 0.17824 0.18579 Eigenvalues --- 0.19642 0.22070 0.23817 0.24443 0.26225 Eigenvalues --- 0.27437 0.28651 0.29514 0.30360 0.31647 Eigenvalues --- 0.32007 0.32524 0.32895 0.33080 0.33206 Eigenvalues --- 0.33396 0.33791 0.33835 0.33982 0.42749 Eigenvalues --- 0.47583 0.57884 0.78696 1.57580 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 0.94848 -0.15526 -0.09137 0.09123 -0.08356 D14 D10 A12 D33 A7 1 -0.07112 0.06327 0.05197 -0.04585 -0.04518 RFO step: Lambda0=2.334751836D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026080 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.05639 0.00000 0.00000 0.00000 0.00000 2.05640 R4 2.84010 0.00000 0.00000 0.00000 0.00000 2.84010 R5 2.86620 0.00000 0.00000 0.00000 0.00000 2.86621 R6 2.62324 0.00001 0.00000 0.00002 0.00002 2.62326 R7 2.32532 0.00000 0.00000 0.00003 0.00003 2.32534 R8 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R9 2.90572 0.00001 0.00000 0.00002 0.00002 2.90574 R10 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R11 2.06768 0.00000 0.00000 0.00000 0.00000 2.06767 R12 2.85670 0.00000 0.00000 0.00000 0.00000 2.85669 R13 2.68637 0.00000 0.00000 0.00000 0.00000 2.68637 R14 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R17 2.68117 -0.00001 0.00000 -0.00003 -0.00003 2.68113 R18 1.82703 0.00000 0.00000 0.00001 0.00001 1.82703 R19 2.62379 0.00000 0.00000 -0.00002 -0.00002 2.62378 A1 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A2 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A3 1.92938 0.00000 0.00000 -0.00001 -0.00001 1.92938 A4 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A5 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A6 1.94031 0.00000 0.00000 0.00001 0.00001 1.94031 A7 2.05124 0.00000 0.00000 0.00001 0.00001 2.05124 A8 1.88503 0.00000 0.00000 -0.00001 -0.00001 1.88502 A9 2.03901 0.00000 0.00000 0.00000 0.00000 2.03901 A10 1.90496 -0.00001 0.00000 0.00000 0.00000 1.90496 A11 1.95714 0.00001 0.00000 0.00002 0.00002 1.95716 A12 1.91211 0.00000 0.00000 -0.00001 -0.00001 1.91210 A13 1.89340 0.00000 0.00000 0.00002 0.00002 1.89342 A14 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A15 1.89771 0.00000 0.00000 -0.00003 -0.00003 1.89768 A16 1.92102 0.00000 0.00000 -0.00001 -0.00001 1.92101 A17 1.96791 -0.00001 0.00000 -0.00001 -0.00001 1.96790 A18 1.88675 0.00001 0.00000 0.00002 0.00002 1.88678 A19 1.93389 0.00000 0.00000 0.00000 0.00000 1.93390 A20 1.88097 0.00000 0.00000 0.00000 0.00000 1.88097 A21 1.86994 0.00000 0.00000 -0.00001 -0.00001 1.86994 A22 1.92695 0.00000 0.00000 0.00000 0.00000 1.92695 A23 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A24 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A25 1.89884 0.00000 0.00000 0.00000 0.00000 1.89885 A26 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A27 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A28 1.92654 0.00000 0.00000 0.00001 0.00001 1.92656 A29 1.78844 0.00000 0.00000 0.00003 0.00003 1.78846 A30 1.88836 0.00001 0.00000 0.00001 0.00001 1.88838 A31 1.74537 0.00001 0.00000 0.00000 0.00000 1.74537 D1 -1.15616 0.00000 0.00000 -0.00019 -0.00019 -1.15635 D2 1.19634 0.00000 0.00000 -0.00020 -0.00020 1.19614 D3 0.92451 0.00000 0.00000 -0.00019 -0.00019 0.92432 D4 -3.00618 0.00000 0.00000 -0.00020 -0.00020 -3.00637 D5 3.01880 0.00000 0.00000 -0.00019 -0.00019 3.01861 D6 -0.91189 0.00000 0.00000 -0.00019 -0.00019 -0.91208 D7 2.46027 0.00000 0.00000 -0.00035 -0.00035 2.45992 D8 -1.72443 0.00000 0.00000 -0.00031 -0.00031 -1.72475 D9 0.38433 0.00000 0.00000 -0.00034 -0.00034 0.38399 D10 0.17642 0.00000 0.00000 -0.00034 -0.00034 0.17608 D11 2.27490 0.00000 0.00000 -0.00030 -0.00030 2.27459 D12 -1.89952 0.00000 0.00000 -0.00033 -0.00033 -1.89985 D13 3.06460 0.00000 0.00000 0.00013 0.00013 3.06474 D14 -0.85980 0.00000 0.00000 0.00013 0.00013 -0.85966 D15 1.18767 0.00000 0.00000 0.00019 0.00019 1.18786 D16 -2.92643 0.00000 0.00000 0.00018 0.00018 -2.92625 D17 -0.86258 0.00000 0.00000 0.00018 0.00018 -0.86239 D18 -2.99033 0.00000 0.00000 0.00021 0.00021 -2.99012 D19 -0.82124 0.00000 0.00000 0.00020 0.00020 -0.82104 D20 1.24261 0.00000 0.00000 0.00021 0.00021 1.24282 D21 -0.92940 0.00000 0.00000 0.00020 0.00020 -0.92919 D22 1.23969 0.00000 0.00000 0.00019 0.00019 1.23989 D23 -2.97964 0.00000 0.00000 0.00020 0.00020 -2.97944 D24 1.05361 0.00000 0.00000 0.00009 0.00009 1.05370 D25 -3.12623 0.00000 0.00000 0.00009 0.00009 -3.12614 D26 -1.03209 0.00000 0.00000 0.00009 0.00009 -1.03200 D27 -3.06757 0.00000 0.00000 0.00007 0.00007 -3.06750 D28 -0.96424 0.00000 0.00000 0.00007 0.00007 -0.96416 D29 1.12990 0.00000 0.00000 0.00007 0.00007 1.12998 D30 -1.02006 0.00000 0.00000 0.00006 0.00006 -1.01999 D31 1.08328 0.00000 0.00000 0.00007 0.00007 1.08335 D32 -3.10577 0.00000 0.00000 0.00007 0.00007 -3.10570 D33 1.23156 0.00001 0.00000 0.00000 0.00000 1.23156 D34 -0.84428 0.00000 0.00000 0.00000 0.00000 -0.84428 D35 -2.92620 0.00001 0.00000 0.00000 0.00000 -2.92620 D36 -1.29451 0.00000 0.00000 0.00036 0.00036 -1.29414 D37 -0.89405 0.00001 0.00000 0.00003 0.00003 -0.89402 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-2.487227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5029 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5167 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3882 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2305 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5376 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5117 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4188 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9668 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4029 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6789 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5455 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7208 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2584 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1713 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.5272 -DE/DX = 0.0 ! ! A8 A(1,5,15) 108.0044 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.8264 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.1461 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.1358 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.5558 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.4839 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.724 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7308 -DE/DX = 0.0 ! ! A16 A(7,9,10) 110.0665 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.7528 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.103 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.804 -DE/DX = 0.0 ! ! A20 A(10,9,19) 107.7717 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.1399 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.4063 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6651 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.8739 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7957 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.393 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.651 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3827 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.4698 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.1953 -DE/DX = 0.0 ! ! A31 A(6,20,19) 100.0026 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -66.243 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.545 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 52.9708 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.2411 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 172.9645 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.2475 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 140.963 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -98.8028 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 22.0205 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 10.1079 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 130.3421 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -108.8346 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 175.5889 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -49.2628 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 68.0484 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -167.672 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -49.422 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -171.3333 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -47.0537 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 71.1963 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -53.2504 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 71.0292 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -170.7208 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.3677 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.12 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.1346 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -175.7589 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -55.2466 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 64.7387 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -58.4451 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 62.0672 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) -177.9474 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 70.5633 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -48.3738 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -167.6587 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -74.1699 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) -51.2254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643370 1.815474 -0.144684 2 1 0 2.040232 2.056892 -1.133553 3 1 0 0.879944 2.550114 0.108208 4 1 0 2.450580 1.886428 0.581643 5 6 0 1.030642 0.443132 -0.142879 6 1 0 0.505918 0.268744 1.043157 7 6 0 -0.213935 0.230027 -0.983169 8 1 0 -0.162960 -0.749177 -1.454355 9 6 0 -1.499563 0.300207 -0.142587 10 1 0 -1.656802 1.321060 0.218434 11 6 0 -2.715101 -0.197957 -0.890606 12 1 0 -2.581355 -1.239639 -1.182261 13 1 0 -3.606372 -0.118943 -0.271084 14 1 0 -2.863869 0.395132 -1.792352 15 8 0 2.053369 -0.483586 -0.291880 16 8 0 1.542100 -1.803556 -0.195355 17 1 0 1.370753 -1.892303 0.752013 18 1 0 -0.263137 0.993044 -1.764139 19 8 0 -1.332131 -0.540191 0.991675 20 8 0 -0.407488 0.054877 1.839456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092540 0.000000 3 H 1.089252 1.769606 0.000000 4 H 1.088197 1.771818 1.769609 0.000000 5 C 1.502917 2.145909 2.127234 2.150409 0.000000 6 H 2.257684 3.207750 2.493727 2.571304 1.308598 7 C 2.581914 2.905395 2.787557 3.505986 1.516730 8 H 3.399338 3.582037 3.796653 4.233473 2.136880 9 C 3.489136 4.074077 3.284362 4.317897 2.534239 10 H 3.356700 4.004669 2.820958 4.161989 2.850204 11 C 4.858660 5.268449 4.633991 5.761635 3.873071 12 H 5.315880 5.677020 5.292271 6.180940 4.118077 13 H 5.596226 6.112466 5.234000 6.437028 4.672715 14 H 5.004736 5.219738 4.719344 6.008593 4.229690 15 O 2.339967 2.676306 3.277245 2.556910 1.388157 16 O 3.620801 4.003924 4.414186 3.878794 2.304767 17 H 3.824395 4.427155 4.515578 3.933683 2.524038 18 H 2.633210 2.614368 2.690127 3.696632 2.145868 19 O 3.961575 4.757548 3.901765 4.512816 2.799434 20 O 3.352989 4.340297 3.298622 3.620115 2.479640 6 7 8 9 10 6 H 0.000000 7 C 2.150740 0.000000 8 H 2.778693 1.087868 0.000000 9 C 2.330007 1.537642 2.146731 0.000000 10 H 2.542616 2.171651 3.052159 1.094167 0.000000 11 C 3.785791 2.539206 2.671157 1.511698 2.158096 12 H 4.093771 2.793606 2.482584 2.149959 3.061687 13 H 4.334566 3.483888 3.695187 2.151939 2.472663 14 H 4.405854 2.775642 2.952726 2.142911 2.521431 15 O 2.177827 2.475438 2.516745 3.641421 4.157228 16 O 2.627168 2.799958 2.367282 3.698691 4.490815 17 H 2.345811 3.166446 2.920116 3.721038 4.447078 18 H 2.999495 1.092946 1.772381 2.153649 2.445505 19 O 2.008843 2.396582 2.719136 1.421567 2.041463 20 O 1.230505 2.834669 3.399337 2.276248 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.088308 1.771119 0.000000 14 H 1.089509 1.767626 1.769135 0.000000 15 O 4.814391 4.779651 5.671514 5.215630 0.000000 16 O 4.602726 4.277250 5.417602 5.176600 1.418813 17 H 4.718391 4.448207 5.381757 5.444096 1.881532 18 H 2.862458 3.270717 3.826610 2.668727 3.116759 19 O 2.360660 2.603035 2.635182 3.312379 3.621095 20 O 3.583607 3.941096 3.836333 4.397682 3.299751 16 17 18 19 20 16 O 0.000000 17 H 0.966821 0.000000 18 H 3.679801 4.162433 0.000000 19 O 3.356536 3.031704 3.329876 0.000000 20 O 3.375666 2.852400 3.726512 1.388452 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 1.712576 1.748993 0.253887 2 1 0 2.111266 2.197538 -0.659074 3 1 0 0.983152 2.434383 0.683599 4 1 0 2.527966 1.617482 0.962418 5 6 0 1.042105 0.439001 -0.051317 6 1 0 0.520129 0.014872 1.071218 7 6 0 -0.217213 0.476072 -0.895837 8 1 0 -0.211748 -0.368216 -1.581843 9 6 0 -1.491802 0.399854 -0.039124 10 1 0 -1.602559 1.314389 0.551267 11 6 0 -2.733472 0.137316 -0.860440 12 1 0 -2.646506 -0.812639 -1.387769 13 1 0 -3.615500 0.105445 -0.223709 14 1 0 -2.864243 0.928942 -1.597501 15 8 0 2.023270 -0.467415 -0.429081 16 8 0 1.457161 -1.752501 -0.631831 17 1 0 1.289925 -2.051932 0.272114 18 1 0 -0.240304 1.400881 -1.477840 19 8 0 -1.351001 -0.686843 0.866479 20 8 0 -0.395022 -0.341810 1.812447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612609 1.1302081 1.0741244 ********************************************************************** 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 -- -19.34294 -19.32355 -19.32128 -19.30811 -10.36908 Alpha occ. eigenvalues -- -10.35510 -10.30288 -10.29938 -10.28933 -1.26439 Alpha occ. eigenvalues -- -1.24672 -1.04457 -0.99626 -0.90762 -0.85226 Alpha occ. eigenvalues -- -0.81161 -0.71876 -0.70917 -0.65225 -0.62119 Alpha occ. eigenvalues -- -0.59858 -0.57455 -0.56041 -0.54686 -0.52620 Alpha occ. eigenvalues -- -0.51690 -0.49848 -0.49597 -0.48336 -0.47610 Alpha occ. eigenvalues -- -0.45458 -0.45104 -0.43242 -0.40911 -0.38810 Alpha occ. eigenvalues -- -0.34980 -0.29861 Alpha virt. eigenvalues -- 0.02672 0.03362 0.03960 0.04058 0.05091 Alpha virt. eigenvalues -- 0.05551 0.05716 0.06641 0.06651 0.07982 Alpha virt. eigenvalues -- 0.08048 0.08751 0.09881 0.10709 0.11225 Alpha virt. eigenvalues -- 0.11510 0.11819 0.12064 0.12429 0.12997 Alpha virt. eigenvalues -- 0.13540 0.14021 0.14326 0.14520 0.14808 Alpha virt. eigenvalues -- 0.14964 0.15185 0.16173 0.16891 0.17523 Alpha virt. eigenvalues -- 0.18301 0.18992 0.19901 0.20260 0.21119 Alpha virt. eigenvalues -- 0.21587 0.21844 0.22140 0.22858 0.23282 Alpha virt. eigenvalues -- 0.23362 0.24036 0.24391 0.24879 0.25310 Alpha virt. eigenvalues -- 0.25869 0.26208 0.26783 0.27241 0.27451 Alpha virt. eigenvalues -- 0.27828 0.28966 0.29586 0.29700 0.30835 Alpha virt. eigenvalues -- 0.31406 0.31711 0.32246 0.32642 0.32864 Alpha virt. eigenvalues -- 0.33809 0.34245 0.34696 0.35040 0.35905 Alpha virt. eigenvalues -- 0.36378 0.36412 0.37472 0.37797 0.38307 Alpha virt. eigenvalues -- 0.38517 0.39164 0.39779 0.39983 0.40163 Alpha virt. eigenvalues -- 0.40790 0.41496 0.41892 0.42459 0.42528 Alpha virt. eigenvalues -- 0.43005 0.43735 0.44179 0.44366 0.44908 Alpha virt. eigenvalues -- 0.45412 0.45696 0.46243 0.46776 0.47240 Alpha virt. eigenvalues -- 0.48051 0.48312 0.48722 0.49011 0.49697 Alpha virt. eigenvalues -- 0.50456 0.50921 0.51943 0.52490 0.52873 Alpha virt. eigenvalues -- 0.53456 0.53894 0.54991 0.55039 0.55502 Alpha virt. eigenvalues -- 0.56320 0.56623 0.56867 0.57400 0.58400 Alpha virt. eigenvalues -- 0.59001 0.59605 0.60146 0.61156 0.61471 Alpha virt. eigenvalues -- 0.61506 0.62017 0.62692 0.63216 0.64272 Alpha virt. eigenvalues -- 0.65089 0.65823 0.66855 0.67689 0.70005 Alpha virt. eigenvalues -- 0.70186 0.71456 0.71827 0.73067 0.73807 Alpha virt. eigenvalues -- 0.74566 0.74655 0.75571 0.77020 0.77233 Alpha virt. eigenvalues -- 0.77867 0.77932 0.78806 0.79722 0.79756 Alpha virt. eigenvalues -- 0.80191 0.81363 0.82521 0.83114 0.83267 Alpha virt. eigenvalues -- 0.83993 0.84500 0.85631 0.85990 0.86924 Alpha virt. eigenvalues -- 0.87900 0.88182 0.88989 0.89438 0.90373 Alpha virt. eigenvalues -- 0.90583 0.91238 0.91477 0.92241 0.92910 Alpha virt. eigenvalues -- 0.93667 0.93798 0.94432 0.95204 0.95843 Alpha virt. eigenvalues -- 0.96509 0.96727 0.97354 0.98290 0.99104 Alpha virt. eigenvalues -- 0.99577 1.00025 1.01188 1.02226 1.02611 Alpha virt. eigenvalues -- 1.03361 1.04087 1.04855 1.05500 1.05542 Alpha virt. eigenvalues -- 1.06107 1.07011 1.07173 1.07905 1.08624 Alpha virt. eigenvalues -- 1.08839 1.09267 1.10476 1.11532 1.11743 Alpha virt. eigenvalues -- 1.12050 1.13598 1.14168 1.15064 1.15748 Alpha virt. eigenvalues -- 1.16577 1.16885 1.17743 1.18200 1.18546 Alpha virt. eigenvalues -- 1.19311 1.19985 1.20990 1.21856 1.22911 Alpha virt. eigenvalues -- 1.23155 1.24105 1.24659 1.25146 1.26443 Alpha virt. eigenvalues -- 1.27802 1.28406 1.28642 1.30336 1.31104 Alpha virt. eigenvalues -- 1.31790 1.32190 1.33085 1.34850 1.35095 Alpha virt. eigenvalues -- 1.36160 1.36594 1.37467 1.37811 1.38153 Alpha virt. eigenvalues -- 1.39977 1.40851 1.41971 1.42349 1.42864 Alpha virt. eigenvalues -- 1.43682 1.44703 1.46024 1.46685 1.47241 Alpha virt. eigenvalues -- 1.49670 1.49869 1.50326 1.51205 1.51571 Alpha virt. eigenvalues -- 1.52684 1.52939 1.53911 1.54870 1.55149 Alpha virt. eigenvalues -- 1.55603 1.56232 1.56678 1.57721 1.58157 Alpha virt. eigenvalues -- 1.58598 1.59242 1.59773 1.60467 1.60877 Alpha virt. eigenvalues -- 1.61586 1.62249 1.63253 1.63885 1.64750 Alpha virt. eigenvalues -- 1.65507 1.65792 1.66497 1.68101 1.68826 Alpha virt. eigenvalues -- 1.70167 1.70494 1.71766 1.72863 1.72945 Alpha virt. eigenvalues -- 1.73527 1.74540 1.75191 1.76135 1.76792 Alpha virt. eigenvalues -- 1.77402 1.78336 1.78913 1.79919 1.80923 Alpha virt. eigenvalues -- 1.81509 1.82338 1.83223 1.84720 1.85851 Alpha virt. eigenvalues -- 1.86564 1.87545 1.88520 1.88766 1.90332 Alpha virt. eigenvalues -- 1.91274 1.92129 1.93594 1.93784 1.95986 Alpha virt. eigenvalues -- 1.96493 1.96712 1.98154 1.98878 2.00514 Alpha virt. eigenvalues -- 2.02722 2.03462 2.04367 2.04701 2.07658 Alpha virt. eigenvalues -- 2.07998 2.08973 2.10045 2.11256 2.11795 Alpha virt. eigenvalues -- 2.13097 2.13257 2.14062 2.15025 2.15481 Alpha virt. eigenvalues -- 2.16802 2.17941 2.20004 2.20271 2.21179 Alpha virt. eigenvalues -- 2.22049 2.23887 2.24673 2.25347 2.26950 Alpha virt. eigenvalues -- 2.29363 2.30832 2.32025 2.33071 2.34506 Alpha virt. eigenvalues -- 2.35163 2.37069 2.37090 2.38628 2.40532 Alpha virt. eigenvalues -- 2.40885 2.42933 2.44067 2.45330 2.46383 Alpha virt. eigenvalues -- 2.47345 2.49700 2.51623 2.53684 2.57233 Alpha virt. eigenvalues -- 2.58086 2.58925 2.60533 2.60876 2.63176 Alpha virt. eigenvalues -- 2.63676 2.65746 2.67477 2.68585 2.71101 Alpha virt. eigenvalues -- 2.71894 2.72788 2.74102 2.76791 2.78611 Alpha virt. eigenvalues -- 2.80918 2.81719 2.82369 2.84086 2.85491 Alpha virt. eigenvalues -- 2.86437 2.89268 2.90412 2.91074 2.93558 Alpha virt. eigenvalues -- 2.94887 2.98251 3.00319 3.02049 3.04311 Alpha virt. eigenvalues -- 3.05478 3.08379 3.09741 3.11456 3.16386 Alpha virt. eigenvalues -- 3.16665 3.17662 3.20064 3.20659 3.20824 Alpha virt. eigenvalues -- 3.23638 3.24723 3.26874 3.27643 3.29823 Alpha virt. eigenvalues -- 3.30401 3.31344 3.32642 3.35364 3.36972 Alpha virt. eigenvalues -- 3.37245 3.39327 3.40732 3.42132 3.43843 Alpha virt. eigenvalues -- 3.45073 3.45437 3.47127 3.48972 3.49894 Alpha virt. eigenvalues -- 3.50273 3.51874 3.53029 3.53985 3.55384 Alpha virt. eigenvalues -- 3.56550 3.56928 3.59396 3.59766 3.61321 Alpha virt. eigenvalues -- 3.61912 3.63172 3.65301 3.65965 3.67561 Alpha virt. eigenvalues -- 3.69590 3.69998 3.71461 3.72413 3.73456 Alpha virt. eigenvalues -- 3.75347 3.75823 3.77076 3.78393 3.80715 Alpha virt. eigenvalues -- 3.82729 3.82751 3.85436 3.86442 3.87918 Alpha virt. eigenvalues -- 3.88367 3.90316 3.91475 3.93013 3.94601 Alpha virt. eigenvalues -- 3.95266 3.96843 3.99624 4.00299 4.01079 Alpha virt. eigenvalues -- 4.03280 4.03559 4.04105 4.05666 4.06890 Alpha virt. eigenvalues -- 4.09063 4.10108 4.10272 4.11302 4.13475 Alpha virt. eigenvalues -- 4.15271 4.15755 4.17823 4.18741 4.20399 Alpha virt. eigenvalues -- 4.23638 4.23902 4.26381 4.28392 4.28745 Alpha virt. eigenvalues -- 4.29592 4.31265 4.31540 4.33687 4.34956 Alpha virt. eigenvalues -- 4.36373 4.36911 4.40755 4.41294 4.42961 Alpha virt. eigenvalues -- 4.44001 4.45396 4.46878 4.49039 4.50767 Alpha virt. eigenvalues -- 4.51517 4.53332 4.55372 4.56460 4.59067 Alpha virt. eigenvalues -- 4.59634 4.60595 4.60842 4.64526 4.65406 Alpha virt. eigenvalues -- 4.67144 4.67771 4.68103 4.69235 4.71821 Alpha virt. eigenvalues -- 4.72341 4.74901 4.76140 4.77811 4.78908 Alpha virt. eigenvalues -- 4.81047 4.83002 4.85870 4.87400 4.88900 Alpha virt. eigenvalues -- 4.91504 4.94245 4.95362 4.96678 4.97744 Alpha virt. eigenvalues -- 5.00182 5.00669 5.02338 5.02747 5.04307 Alpha virt. eigenvalues -- 5.05052 5.07197 5.08260 5.08925 5.12320 Alpha virt. eigenvalues -- 5.13482 5.14596 5.15564 5.17368 5.19827 Alpha virt. eigenvalues -- 5.21282 5.22834 5.23352 5.24121 5.25195 Alpha virt. eigenvalues -- 5.26791 5.29199 5.30697 5.33382 5.36643 Alpha virt. eigenvalues -- 5.39122 5.40586 5.41823 5.44748 5.46524 Alpha virt. eigenvalues -- 5.48091 5.51754 5.53583 5.55841 5.57421 Alpha virt. eigenvalues -- 5.63594 5.64522 5.65165 5.67990 5.71923 Alpha virt. eigenvalues -- 5.76041 5.77590 5.81993 5.85692 5.87889 Alpha virt. eigenvalues -- 5.89890 5.91677 5.93959 5.96304 5.97447 Alpha virt. eigenvalues -- 5.99746 6.05249 6.07271 6.16695 6.17750 Alpha virt. eigenvalues -- 6.21233 6.29557 6.30558 6.31388 6.36692 Alpha virt. eigenvalues -- 6.38539 6.42222 6.45484 6.46422 6.51731 Alpha virt. eigenvalues -- 6.53443 6.56318 6.56444 6.57649 6.59707 Alpha virt. eigenvalues -- 6.64017 6.66535 6.67887 6.69543 6.71313 Alpha virt. eigenvalues -- 6.75550 6.76686 6.78730 6.81416 6.83606 Alpha virt. eigenvalues -- 6.92069 6.94997 6.97130 6.98890 7.00773 Alpha virt. eigenvalues -- 7.02116 7.02879 7.04720 7.06748 7.08994 Alpha virt. eigenvalues -- 7.11395 7.14326 7.16956 7.17568 7.24402 Alpha virt. eigenvalues -- 7.28159 7.33357 7.36439 7.42456 7.44921 Alpha virt. eigenvalues -- 7.52944 7.57357 7.68388 7.70564 7.79748 Alpha virt. eigenvalues -- 7.82798 8.00880 8.04437 8.22879 8.42413 Alpha virt. eigenvalues -- 8.46404 14.41676 15.05020 15.42218 15.67705 Alpha virt. eigenvalues -- 17.49781 17.69824 18.20129 18.82674 19.19949 Beta occ. eigenvalues -- -19.34036 -19.32343 -19.31921 -19.29679 -10.36255 Beta occ. eigenvalues -- -10.35489 -10.30256 -10.29954 -10.28936 -1.25990 Beta occ. eigenvalues -- -1.23342 -1.03967 -0.97859 -0.89935 -0.84700 Beta occ. eigenvalues -- -0.80990 -0.71086 -0.69971 -0.63952 -0.61504 Beta occ. eigenvalues -- -0.58974 -0.56914 -0.55434 -0.54024 -0.52065 Beta occ. eigenvalues -- -0.50235 -0.49553 -0.49033 -0.47960 -0.46673 Beta occ. eigenvalues -- -0.44117 -0.43836 -0.42678 -0.39859 -0.37589 Beta occ. eigenvalues -- -0.33029 Beta virt. eigenvalues -- -0.04326 0.02937 0.03460 0.04138 0.04220 Beta virt. eigenvalues -- 0.05238 0.05686 0.05837 0.06840 0.06889 Beta virt. eigenvalues -- 0.08084 0.08273 0.08985 0.10055 0.10858 Beta virt. eigenvalues -- 0.11382 0.11730 0.12037 0.12206 0.12570 Beta virt. eigenvalues -- 0.13106 0.13792 0.14204 0.14604 0.14714 Beta virt. eigenvalues -- 0.14994 0.15122 0.15325 0.16295 0.17001 Beta virt. eigenvalues -- 0.17722 0.18448 0.19163 0.20104 0.20553 Beta virt. eigenvalues -- 0.21294 0.21818 0.22142 0.22398 0.23031 Beta virt. eigenvalues -- 0.23386 0.23599 0.24155 0.24618 0.25046 Beta virt. eigenvalues -- 0.25500 0.26086 0.26473 0.26895 0.27418 Beta virt. eigenvalues -- 0.27602 0.27999 0.29081 0.29738 0.29854 Beta virt. eigenvalues -- 0.31228 0.31594 0.31882 0.32434 0.32790 Beta virt. eigenvalues -- 0.32976 0.34052 0.34372 0.34795 0.35202 Beta virt. eigenvalues -- 0.36116 0.36534 0.36609 0.37667 0.37916 Beta virt. eigenvalues -- 0.38502 0.38624 0.39398 0.39910 0.40175 Beta virt. eigenvalues -- 0.40290 0.40961 0.41803 0.42133 0.42614 Beta virt. eigenvalues -- 0.42727 0.43390 0.43895 0.44488 0.44639 Beta virt. eigenvalues -- 0.45014 0.45552 0.45791 0.46394 0.46927 Beta virt. eigenvalues -- 0.47319 0.48267 0.48444 0.48846 0.49086 Beta virt. eigenvalues -- 0.49990 0.50754 0.51044 0.52063 0.52625 Beta virt. eigenvalues -- 0.53150 0.53569 0.54059 0.55110 0.55142 Beta virt. eigenvalues -- 0.55651 0.56430 0.56775 0.56955 0.57531 Beta virt. eigenvalues -- 0.58546 0.59109 0.59714 0.60444 0.61283 Beta virt. eigenvalues -- 0.61571 0.61618 0.62220 0.62985 0.63298 Beta virt. eigenvalues -- 0.64414 0.65237 0.65948 0.67070 0.67759 Beta virt. eigenvalues -- 0.70164 0.70270 0.71619 0.71950 0.73131 Beta virt. eigenvalues -- 0.73871 0.74659 0.74728 0.75648 0.77124 Beta virt. eigenvalues -- 0.77320 0.77942 0.78088 0.78901 0.79830 Beta virt. eigenvalues -- 0.79867 0.80334 0.81445 0.82659 0.83240 Beta virt. eigenvalues -- 0.83345 0.84048 0.84634 0.85809 0.86076 Beta virt. eigenvalues -- 0.86995 0.87967 0.88246 0.89046 0.89535 Beta virt. eigenvalues -- 0.90509 0.90735 0.91315 0.91570 0.92412 Beta virt. eigenvalues -- 0.93022 0.93776 0.93900 0.94508 0.95379 Beta virt. eigenvalues -- 0.95919 0.96600 0.96864 0.97416 0.98435 Beta virt. eigenvalues -- 0.99200 0.99652 1.00152 1.01281 1.02363 Beta virt. eigenvalues -- 1.02822 1.03433 1.04265 1.05035 1.05584 Beta virt. eigenvalues -- 1.05605 1.06210 1.07138 1.07239 1.07953 Beta virt. eigenvalues -- 1.08734 1.09003 1.09396 1.10557 1.11651 Beta virt. eigenvalues -- 1.11822 1.12161 1.13649 1.14228 1.15184 Beta virt. eigenvalues -- 1.15837 1.16667 1.16919 1.17838 1.18265 Beta virt. eigenvalues -- 1.18601 1.19338 1.20049 1.21053 1.21980 Beta virt. eigenvalues -- 1.22998 1.23210 1.24141 1.24738 1.25206 Beta virt. eigenvalues -- 1.26564 1.27881 1.28546 1.28753 1.30404 Beta virt. eigenvalues -- 1.31191 1.31872 1.32248 1.33137 1.35028 Beta virt. eigenvalues -- 1.35258 1.36271 1.36671 1.37570 1.38095 Beta virt. eigenvalues -- 1.38304 1.40056 1.40942 1.42048 1.42489 Beta virt. eigenvalues -- 1.43051 1.43803 1.44779 1.46173 1.46833 Beta virt. eigenvalues -- 1.47331 1.49821 1.49959 1.50404 1.51334 Beta virt. eigenvalues -- 1.51669 1.52735 1.53106 1.53967 1.54967 Beta virt. eigenvalues -- 1.55246 1.55753 1.56310 1.56764 1.57809 Beta virt. eigenvalues -- 1.58266 1.58676 1.59304 1.59869 1.60543 Beta virt. eigenvalues -- 1.60998 1.61707 1.62358 1.63320 1.64053 Beta virt. eigenvalues -- 1.64909 1.65631 1.65942 1.66800 1.68255 Beta virt. eigenvalues -- 1.68965 1.70326 1.70614 1.71935 1.72986 Beta virt. eigenvalues -- 1.73303 1.73889 1.74639 1.75295 1.76251 Beta virt. eigenvalues -- 1.76892 1.77510 1.78422 1.79119 1.80107 Beta virt. eigenvalues -- 1.81107 1.81689 1.82420 1.83390 1.84800 Beta virt. eigenvalues -- 1.85993 1.86720 1.87638 1.88651 1.88892 Beta virt. eigenvalues -- 1.90392 1.91429 1.92246 1.93814 1.93919 Beta virt. eigenvalues -- 1.96204 1.96688 1.96961 1.98291 1.99042 Beta virt. eigenvalues -- 2.00725 2.02877 2.03673 2.04551 2.04961 Beta virt. eigenvalues -- 2.07792 2.08101 2.09203 2.10150 2.11363 Beta virt. eigenvalues -- 2.11868 2.13207 2.13426 2.14227 2.15123 Beta virt. eigenvalues -- 2.15674 2.16908 2.18080 2.20174 2.20501 Beta virt. eigenvalues -- 2.21398 2.22254 2.24039 2.24835 2.25581 Beta virt. eigenvalues -- 2.27232 2.29509 2.31026 2.32282 2.33246 Beta virt. eigenvalues -- 2.34671 2.35329 2.37241 2.37452 2.38979 Beta virt. eigenvalues -- 2.40941 2.41172 2.43058 2.44257 2.45588 Beta virt. eigenvalues -- 2.46701 2.47636 2.49953 2.51944 2.53943 Beta virt. eigenvalues -- 2.57412 2.58423 2.59391 2.60896 2.61142 Beta virt. eigenvalues -- 2.63439 2.64120 2.65968 2.67681 2.68918 Beta virt. eigenvalues -- 2.71460 2.72104 2.73129 2.74327 2.76970 Beta virt. eigenvalues -- 2.78830 2.81203 2.81913 2.82622 2.84349 Beta virt. eigenvalues -- 2.85834 2.86621 2.89629 2.90719 2.91363 Beta virt. eigenvalues -- 2.93790 2.95269 2.98531 3.00561 3.02375 Beta virt. eigenvalues -- 3.04584 3.05949 3.08674 3.10059 3.11839 Beta virt. eigenvalues -- 3.16590 3.16867 3.18080 3.20275 3.20958 Beta virt. eigenvalues -- 3.20990 3.23885 3.25001 3.27188 3.27832 Beta virt. eigenvalues -- 3.30086 3.30758 3.31660 3.32913 3.35794 Beta virt. eigenvalues -- 3.37187 3.37411 3.39827 3.41081 3.42570 Beta virt. eigenvalues -- 3.44000 3.45200 3.45744 3.47359 3.49222 Beta virt. eigenvalues -- 3.50152 3.50397 3.52385 3.53263 3.54102 Beta virt. eigenvalues -- 3.55566 3.56710 3.57185 3.59543 3.59938 Beta virt. eigenvalues -- 3.61527 3.62224 3.63573 3.65572 3.66316 Beta virt. eigenvalues -- 3.67857 3.69767 3.70288 3.71640 3.72862 Beta virt. eigenvalues -- 3.73847 3.75513 3.76044 3.77301 3.78543 Beta virt. eigenvalues -- 3.80868 3.82876 3.82984 3.85740 3.86611 Beta virt. eigenvalues -- 3.88094 3.88499 3.90671 3.91856 3.93190 Beta virt. eigenvalues -- 3.94843 3.95658 3.97048 4.00273 4.00816 Beta virt. eigenvalues -- 4.01223 4.03506 4.04088 4.04365 4.05890 Beta virt. eigenvalues -- 4.07204 4.09266 4.10510 4.10591 4.11471 Beta virt. eigenvalues -- 4.13740 4.15598 4.16006 4.17995 4.19151 Beta virt. eigenvalues -- 4.20796 4.23975 4.24186 4.26730 4.28599 Beta virt. eigenvalues -- 4.28963 4.29796 4.31515 4.31821 4.33934 Beta virt. eigenvalues -- 4.35144 4.37041 4.37120 4.40979 4.41571 Beta virt. eigenvalues -- 4.43106 4.44224 4.45610 4.47097 4.49375 Beta virt. eigenvalues -- 4.50999 4.51774 4.53538 4.55564 4.56639 Beta virt. eigenvalues -- 4.59226 4.59792 4.60743 4.61103 4.64711 Beta virt. eigenvalues -- 4.65703 4.67227 4.67933 4.68501 4.69679 Beta virt. eigenvalues -- 4.72141 4.72542 4.75196 4.76383 4.77957 Beta virt. eigenvalues -- 4.79116 4.81384 4.83252 4.86171 4.87498 Beta virt. eigenvalues -- 4.89139 4.91736 4.94449 4.95631 4.96868 Beta virt. eigenvalues -- 4.97990 5.00391 5.00826 5.02551 5.02984 Beta virt. eigenvalues -- 5.04692 5.05223 5.07420 5.08394 5.09131 Beta virt. eigenvalues -- 5.12441 5.13770 5.14815 5.15846 5.17636 Beta virt. eigenvalues -- 5.19979 5.21498 5.22966 5.23620 5.24329 Beta virt. eigenvalues -- 5.25423 5.26928 5.29456 5.30864 5.33595 Beta virt. eigenvalues -- 5.36941 5.39289 5.40781 5.42026 5.45014 Beta virt. eigenvalues -- 5.46615 5.48290 5.52045 5.53759 5.56096 Beta virt. eigenvalues -- 5.57593 5.63911 5.64612 5.65561 5.68359 Beta virt. eigenvalues -- 5.72396 5.76266 5.78740 5.82158 5.85964 Beta virt. eigenvalues -- 5.88165 5.89989 5.91836 5.94058 5.96372 Beta virt. eigenvalues -- 5.97808 6.00018 6.05573 6.07463 6.17027 Beta virt. eigenvalues -- 6.18014 6.21698 6.30024 6.30886 6.31856 Beta virt. eigenvalues -- 6.37594 6.38847 6.42717 6.45645 6.47242 Beta virt. eigenvalues -- 6.51839 6.53522 6.56437 6.56580 6.57908 Beta virt. eigenvalues -- 6.60867 6.64581 6.67118 6.68560 6.70663 Beta virt. eigenvalues -- 6.72049 6.76126 6.77123 6.79392 6.82068 Beta virt. eigenvalues -- 6.85284 6.92283 6.95290 6.97543 6.99381 Beta virt. eigenvalues -- 7.01431 7.02388 7.03494 7.05546 7.07848 Beta virt. eigenvalues -- 7.09647 7.12462 7.14754 7.17880 7.18806 Beta virt. eigenvalues -- 7.26769 7.29124 7.33821 7.37644 7.43792 Beta virt. eigenvalues -- 7.45918 7.54487 7.59181 7.68699 7.70853 Beta virt. eigenvalues -- 7.80483 7.83727 8.02423 8.06679 8.23009 Beta virt. eigenvalues -- 8.42604 8.46939 14.43080 15.05321 15.42438 Beta virt. eigenvalues -- 15.67934 17.49996 17.69945 18.20216 18.83023 Beta virt. eigenvalues -- 19.20274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.574889 0.451035 0.359800 0.482710 -0.537948 -0.102215 2 H 0.451035 0.425340 -0.052720 0.038260 -0.031268 -0.011485 3 H 0.359800 -0.052720 0.420448 -0.026681 -0.056742 -0.000101 4 H 0.482710 0.038260 -0.026681 0.405463 -0.060567 -0.045860 5 C -0.537948 -0.031268 -0.056742 -0.060567 7.107298 0.200073 6 H -0.102215 -0.011485 -0.000101 -0.045860 0.200073 0.675819 7 C -0.030607 -0.034697 0.011259 0.008818 -0.469567 -0.128228 8 H -0.043997 -0.015738 0.008924 -0.001637 -0.209476 -0.063724 9 C -0.091460 -0.010600 0.007256 -0.005010 0.165595 0.007019 10 H -0.042042 -0.005077 0.001494 -0.002433 0.009080 -0.020526 11 C 0.010588 0.001891 -0.000179 0.000935 -0.069370 -0.003902 12 H -0.002152 -0.000394 -0.000243 -0.000060 0.002497 0.000254 13 H 0.002202 0.000157 0.000432 0.000108 0.001550 0.000449 14 H 0.001829 0.000947 -0.000525 0.000215 0.014875 0.000704 15 O 0.043079 0.001682 0.001604 0.016739 -0.635536 0.057587 16 O 0.014300 -0.005659 0.005006 -0.006337 -0.081402 0.022978 17 H 0.004337 0.000334 0.000638 0.000165 0.042166 -0.020607 18 H -0.001919 -0.015506 0.003464 -0.007428 -0.153550 0.055205 19 O 0.003750 0.001100 -0.003341 0.000676 0.031451 -0.036262 20 O 0.013361 -0.002212 0.013582 -0.004235 -0.268190 -0.031932 7 8 9 10 11 12 1 C -0.030607 -0.043997 -0.091460 -0.042042 0.010588 -0.002152 2 H -0.034697 -0.015738 -0.010600 -0.005077 0.001891 -0.000394 3 H 0.011259 0.008924 0.007256 0.001494 -0.000179 -0.000243 4 H 0.008818 -0.001637 -0.005010 -0.002433 0.000935 -0.000060 5 C -0.469567 -0.209476 0.165595 0.009080 -0.069370 0.002497 6 H -0.128228 -0.063724 0.007019 -0.020526 -0.003902 0.000254 7 C 6.402229 0.513738 -0.233090 0.008893 0.139798 -0.008726 8 H 0.513738 0.731399 -0.006007 0.061038 -0.046139 -0.029935 9 C -0.233090 -0.006007 5.656811 0.341211 -0.366064 -0.021196 10 H 0.008893 0.061038 0.341211 0.621330 -0.152868 -0.003333 11 C 0.139798 -0.046139 -0.366064 -0.152868 6.286066 0.385571 12 H -0.008726 -0.029935 -0.021196 -0.003333 0.385571 0.401622 13 H -0.003124 -0.003224 -0.053065 -0.034418 0.456137 -0.005877 14 H -0.006161 -0.010941 0.000734 -0.004090 0.401188 0.001558 15 O 0.167895 0.059813 0.006073 0.003495 0.001094 0.000495 16 O -0.018223 -0.081824 -0.002695 -0.009390 0.006140 -0.001081 17 H -0.007575 -0.005801 0.000311 -0.002055 0.001764 -0.000957 18 H 0.192637 -0.168046 0.072029 -0.066621 0.021163 0.006922 19 O 0.078124 0.007043 -0.097093 -0.103000 0.099108 0.017389 20 O 0.095999 0.004509 -0.029636 -0.013160 -0.020988 -0.002798 13 14 15 16 17 18 1 C 0.002202 0.001829 0.043079 0.014300 0.004337 -0.001919 2 H 0.000157 0.000947 0.001682 -0.005659 0.000334 -0.015506 3 H 0.000432 -0.000525 0.001604 0.005006 0.000638 0.003464 4 H 0.000108 0.000215 0.016739 -0.006337 0.000165 -0.007428 5 C 0.001550 0.014875 -0.635536 -0.081402 0.042166 -0.153550 6 H 0.000449 0.000704 0.057587 0.022978 -0.020607 0.055205 7 C -0.003124 -0.006161 0.167895 -0.018223 -0.007575 0.192637 8 H -0.003224 -0.010941 0.059813 -0.081824 -0.005801 -0.168046 9 C -0.053065 0.000734 0.006073 -0.002695 0.000311 0.072029 10 H -0.034418 -0.004090 0.003495 -0.009390 -0.002055 -0.066621 11 C 0.456137 0.401188 0.001094 0.006140 0.001764 0.021163 12 H -0.005877 0.001558 0.000495 -0.001081 -0.000957 0.006922 13 H 0.393649 -0.006436 -0.000124 0.000640 0.000211 0.004138 14 H -0.006436 0.364019 -0.001753 0.001198 0.000350 -0.012375 15 O -0.000124 -0.001753 8.962000 -0.212422 0.034712 0.024915 16 O 0.000640 0.001198 -0.212422 8.498174 0.197469 0.024427 17 H 0.000211 0.000350 0.034712 0.197469 0.553566 0.001801 18 H 0.004138 -0.012375 0.024915 0.024427 0.001801 0.702785 19 O 0.019421 -0.008090 -0.001892 -0.004522 0.010190 -0.006761 20 O -0.001051 0.001101 0.032121 -0.003029 -0.001944 -0.004227 19 20 1 C 0.003750 0.013361 2 H 0.001100 -0.002212 3 H -0.003341 0.013582 4 H 0.000676 -0.004235 5 C 0.031451 -0.268190 6 H -0.036262 -0.031932 7 C 0.078124 0.095999 8 H 0.007043 0.004509 9 C -0.097093 -0.029636 10 H -0.103000 -0.013160 11 C 0.099108 -0.020988 12 H 0.017389 -0.002798 13 H 0.019421 -0.001051 14 H -0.008090 0.001101 15 O -0.001892 0.032121 16 O -0.004522 -0.003029 17 H 0.010190 -0.001944 18 H -0.006761 -0.004227 19 O 8.730908 -0.262092 20 O -0.262092 9.023270 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007046 0.003119 -0.004229 0.004999 -0.027422 0.002330 2 H 0.003119 0.005243 0.001770 -0.001182 0.002411 -0.001453 3 H -0.004229 0.001770 -0.001052 0.001027 0.003089 0.000225 4 H 0.004999 -0.001182 0.001027 0.005087 -0.016681 0.001795 5 C -0.027422 0.002411 0.003089 -0.016681 0.806505 0.029458 6 H 0.002330 -0.001453 0.000225 0.001795 0.029458 -0.077413 7 C 0.014616 -0.001422 0.000524 0.001987 -0.170585 0.000441 8 H -0.000237 0.000501 -0.000048 -0.000152 0.017328 0.001202 9 C -0.002653 0.001520 -0.000262 -0.001013 0.076164 0.002236 10 H 0.000904 0.000252 0.000116 -0.000040 -0.009511 -0.001877 11 C -0.000287 -0.000268 -0.000077 0.000050 -0.010198 -0.000652 12 H 0.000066 -0.000009 -0.000007 0.000007 -0.002171 -0.000069 13 H -0.000152 -0.000026 -0.000051 -0.000002 -0.001685 0.000118 14 H 0.000162 -0.000006 0.000055 -0.000003 0.000847 -0.000249 15 O 0.007090 0.000583 -0.000177 0.002794 -0.059561 -0.003627 16 O 0.001799 -0.000036 -0.000222 0.000453 -0.024245 0.002450 17 H -0.001171 0.000047 -0.000008 -0.000142 0.014941 0.000463 18 H 0.000052 0.000195 -0.000475 -0.000108 -0.005424 -0.000445 19 O -0.001611 0.000003 -0.000027 -0.000489 0.043993 0.005173 20 O 0.008768 -0.000203 0.001042 0.002172 -0.176702 -0.059335 7 8 9 10 11 12 1 C 0.014616 -0.000237 -0.002653 0.000904 -0.000287 0.000066 2 H -0.001422 0.000501 0.001520 0.000252 -0.000268 -0.000009 3 H 0.000524 -0.000048 -0.000262 0.000116 -0.000077 -0.000007 4 H 0.001987 -0.000152 -0.001013 -0.000040 0.000050 0.000007 5 C -0.170585 0.017328 0.076164 -0.009511 -0.010198 -0.002171 6 H 0.000441 0.001202 0.002236 -0.001877 -0.000652 -0.000069 7 C 0.115883 -0.018290 -0.065733 0.013128 0.012031 0.003699 8 H -0.018290 0.004437 0.004817 -0.000067 -0.003869 -0.000493 9 C -0.065733 0.004817 0.111594 -0.011159 -0.021259 -0.007572 10 H 0.013128 -0.000067 -0.011159 0.001403 0.001457 0.000406 11 C 0.012031 -0.003869 -0.021259 0.001457 0.007280 0.002065 12 H 0.003699 -0.000493 -0.007572 0.000406 0.002065 0.001528 13 H 0.003475 -0.000248 -0.009919 0.001349 0.004254 0.001070 14 H -0.002920 0.000654 0.007860 -0.000797 -0.003646 -0.001087 15 O 0.004298 -0.000015 -0.002503 0.000228 -0.000179 -0.000082 16 O 0.014368 -0.003808 -0.005508 -0.000191 0.001328 0.000254 17 H -0.005878 0.000350 0.002811 0.000101 -0.000572 -0.000126 18 H 0.005372 0.001091 0.001126 -0.001023 -0.000972 -0.000519 19 O -0.025569 0.002944 -0.013056 -0.001867 0.000728 0.000272 20 O 0.071794 -0.002214 -0.025797 0.009171 0.009686 0.001404 13 14 15 16 17 18 1 C -0.000152 0.000162 0.007090 0.001799 -0.001171 0.000052 2 H -0.000026 -0.000006 0.000583 -0.000036 0.000047 0.000195 3 H -0.000051 0.000055 -0.000177 -0.000222 -0.000008 -0.000475 4 H -0.000002 -0.000003 0.002794 0.000453 -0.000142 -0.000108 5 C -0.001685 0.000847 -0.059561 -0.024245 0.014941 -0.005424 6 H 0.000118 -0.000249 -0.003627 0.002450 0.000463 -0.000445 7 C 0.003475 -0.002920 0.004298 0.014368 -0.005878 0.005372 8 H -0.000248 0.000654 -0.000015 -0.003808 0.000350 0.001091 9 C -0.009919 0.007860 -0.002503 -0.005508 0.002811 0.001126 10 H 0.001349 -0.000797 0.000228 -0.000191 0.000101 -0.001023 11 C 0.004254 -0.003646 -0.000179 0.001328 -0.000572 -0.000972 12 H 0.001070 -0.001087 -0.000082 0.000254 -0.000126 -0.000519 13 H -0.000750 -0.000544 0.000012 0.000064 -0.000052 0.000008 14 H -0.000544 0.000379 0.000027 -0.000036 0.000034 0.000145 15 O 0.000012 0.000027 0.128158 -0.006263 -0.001907 0.000563 16 O 0.000064 -0.000036 -0.006263 0.014054 -0.003302 0.000041 17 H -0.000052 0.000034 -0.001907 -0.003302 0.004463 -0.000222 18 H 0.000008 0.000145 0.000563 0.000041 -0.000222 0.014395 19 O 0.002406 -0.000573 -0.003070 -0.002892 0.002175 0.000258 20 O 0.000336 -0.000475 0.015742 0.005173 -0.005907 0.000730 19 20 1 C -0.001611 0.008768 2 H 0.000003 -0.000203 3 H -0.000027 0.001042 4 H -0.000489 0.002172 5 C 0.043993 -0.176702 6 H 0.005173 -0.059335 7 C -0.025569 0.071794 8 H 0.002944 -0.002214 9 C -0.013056 -0.025797 10 H -0.001867 0.009171 11 C 0.000728 0.009686 12 H 0.000272 0.001404 13 H 0.002406 0.000336 14 H -0.000573 -0.000475 15 O -0.003070 0.015742 16 O -0.002892 0.005173 17 H 0.002175 -0.005907 18 H 0.000258 0.000730 19 O 0.107931 -0.046828 20 O -0.046828 0.608032 Mulliken charges and spin densities: 1 2 1 C -1.109540 -0.000905 2 H 0.264610 0.011038 3 H 0.306627 0.001216 4 H 0.206158 0.000557 5 C 0.999031 0.490551 6 H 0.444752 -0.099229 7 C -0.679394 -0.028781 8 H 0.300027 0.003884 9 C 0.658878 0.041694 10 H 0.412470 0.001983 11 C -1.151932 -0.003101 12 H 0.260443 -0.001365 13 H 0.228224 -0.000336 14 H 0.261653 -0.000173 15 O -0.561577 0.082112 16 O -0.343746 -0.006521 17 H 0.190926 0.006097 18 H 0.326947 0.014788 19 O -0.476106 0.069900 20 O -0.538449 0.416589 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.332146 0.011906 5 C 0.999031 0.490551 7 C -0.052420 -0.010109 9 C 1.071347 0.043678 11 C -0.401613 -0.004975 15 O -0.561577 0.082112 16 O -0.152820 -0.000424 19 O -0.476106 0.069900 20 O -0.093697 0.317360 Electronic spatial extent (au): = 1294.5950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5754 Y= 2.3784 Z= -1.2187 Tot= 2.7337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2111 YY= -51.9430 ZZ= -58.8314 XY= 0.3689 XZ= 5.7110 YZ= -1.3451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1174 YY= 3.3855 ZZ= -3.5029 XY= 0.3689 XZ= 5.7110 YZ= -1.3451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1292 YYY= -13.2638 ZZZ= -4.3975 XYY= 5.4612 XXY= 4.8067 XXZ= 5.4359 XZZ= 4.3009 YZZ= -0.0370 YYZ= 5.4854 XYZ= -5.7654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.8489 YYYY= -369.2584 ZZZZ= -328.8157 XXXY= 1.1396 XXXZ= 1.0845 YYYX= -13.3137 YYYZ= -10.9672 ZZZX= -4.7254 ZZZY= 1.6159 XXYY= -219.3608 XXZZ= -206.4374 YYZZ= -115.9918 XXYZ= -4.4164 YYXZ= 6.6315 ZZXY= -1.7543 N-N= 5.145192547305D+02 E-N=-2.195912330815D+03 KE= 4.949968938891D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00241 -2.70699 -0.96592 -0.90295 2 H(1) 0.01083 48.41484 17.27562 16.14945 3 H(1) 0.00147 6.59229 2.35229 2.19895 4 H(1) 0.00208 9.31212 3.32279 3.10619 5 C(13) 0.08739 98.24258 35.05539 32.77020 6 H(1) -0.01468 -65.62580 -23.41692 -21.89041 7 C(13) 0.02512 28.23874 10.07628 9.41943 8 H(1) -0.00002 -0.07561 -0.02698 -0.02522 9 C(13) -0.00226 -2.54369 -0.90765 -0.84848 10 H(1) 0.00056 2.51612 0.89781 0.83929 11 C(13) -0.00189 -2.12714 -0.75902 -0.70954 12 H(1) -0.00001 -0.04517 -0.01612 -0.01507 13 H(1) -0.00009 -0.38163 -0.13618 -0.12730 14 H(1) -0.00016 -0.70616 -0.25198 -0.23555 15 O(17) 0.01435 -8.70177 -3.10501 -2.90260 16 O(17) 0.02822 -17.10750 -6.10438 -5.70645 17 H(1) 0.00165 7.35494 2.62442 2.45334 18 H(1) 0.01221 54.58214 19.47626 18.20664 19 O(17) 0.01896 -11.49158 -4.10048 -3.83318 20 O(17) 0.04706 -28.52984 -10.18016 -9.51653 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001368 0.011485 -0.010118 2 Atom -0.001709 0.003834 -0.002125 3 Atom -0.006715 0.011485 -0.004770 4 Atom 0.003737 -0.000025 -0.003712 5 Atom -0.236987 -0.167701 0.404688 6 Atom 0.011404 -0.077551 0.066146 7 Atom -0.013643 -0.023903 0.037546 8 Atom -0.003164 -0.003684 0.006848 9 Atom 0.009850 -0.016917 0.007066 10 Atom 0.001805 0.002327 -0.004131 11 Atom 0.001560 -0.002557 0.000997 12 Atom 0.001310 -0.002279 0.000970 13 Atom 0.003256 -0.002134 -0.001122 14 Atom 0.001710 -0.001744 0.000034 15 Atom -0.249502 -0.251732 0.501234 16 Atom -0.011143 0.023106 -0.011962 17 Atom -0.003805 0.009698 -0.005893 18 Atom -0.003035 0.001510 0.001525 19 Atom 0.235003 -0.213057 -0.021946 20 Atom 0.496754 -0.895108 0.398354 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014502 -0.002782 -0.003693 2 Atom 0.005310 -0.002083 -0.002822 3 Atom 0.001368 -0.000544 0.002889 4 Atom 0.008366 0.003501 0.003729 5 Atom 0.093511 -0.207287 -0.300378 6 Atom 0.063942 -0.136148 -0.073561 7 Atom -0.002864 0.014029 -0.014624 8 Atom 0.002330 0.005443 0.003562 9 Atom 0.007653 -0.015267 -0.015578 10 Atom -0.006739 0.000999 -0.003276 11 Atom -0.000470 0.002724 -0.001248 12 Atom 0.001218 0.002911 0.000576 13 Atom -0.000574 0.002238 -0.000530 14 Atom -0.000757 0.002154 -0.000902 15 Atom 0.013508 -0.084060 0.018206 16 Atom -0.018800 -0.005733 -0.021683 17 Atom -0.003404 -0.003092 0.001357 18 Atom -0.001950 0.004676 -0.004852 19 Atom -0.036497 -0.333005 -0.015582 20 Atom 0.322268 -1.414404 -0.298682 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0111 -1.491 -0.532 -0.497 0.6542 -0.3069 0.6913 1 C(13) Bbb -0.0105 -1.407 -0.502 -0.469 -0.5287 0.4681 0.7081 Bcc 0.0216 2.897 1.034 0.966 0.5409 0.8287 -0.1440 Baa -0.0050 -2.658 -0.949 -0.887 0.8673 -0.4678 0.1703 2 H(1) Bbb -0.0032 -1.734 -0.619 -0.578 0.0123 0.3621 0.9321 Bcc 0.0082 4.392 1.567 1.465 0.4977 0.8062 -0.3198 Baa -0.0071 -3.797 -1.355 -1.267 0.9217 -0.1248 0.3673 3 H(1) Bbb -0.0050 -2.641 -0.942 -0.881 -0.3822 -0.1290 0.9150 Bcc 0.0121 6.438 2.297 2.148 0.0668 0.9838 0.1666 Baa -0.0070 -3.738 -1.334 -1.247 -0.4940 0.7881 -0.3672 4 H(1) Bbb -0.0051 -2.696 -0.962 -0.899 -0.4630 0.1190 0.8783 Bcc 0.0121 6.434 2.296 2.146 0.7359 0.6039 0.3061 Baa -0.3021 -40.542 -14.466 -13.523 0.7799 -0.6248 -0.0368 5 C(13) Bbb -0.2934 -39.366 -14.047 -13.131 0.5677 0.6815 0.4618 Bcc 0.5955 79.908 28.513 26.654 -0.2635 -0.3811 0.8862 Baa -0.1112 -59.308 -21.162 -19.783 -0.3809 0.9203 0.0893 6 H(1) Bbb -0.0994 -53.054 -18.931 -17.697 0.7014 0.2246 0.6765 Bcc 0.2106 112.362 40.093 37.480 -0.6025 -0.3203 0.7310 Baa -0.0272 -3.652 -1.303 -1.218 -0.0281 0.9737 0.2260 7 C(13) Bbb -0.0172 -2.304 -0.822 -0.768 0.9705 0.0807 -0.2273 Bcc 0.0444 5.956 2.125 1.987 0.2395 -0.2129 0.9473 Baa -0.0060 -3.193 -1.139 -1.065 0.8296 -0.5182 -0.2080 8 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.3930 0.8065 -0.4417 Bcc 0.0105 5.594 1.996 1.866 0.3967 0.2847 0.8727 Baa -0.0246 -3.299 -1.177 -1.100 -0.0046 0.8981 0.4398 9 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.7555 -0.2850 0.5899 Bcc 0.0295 3.964 1.415 1.322 -0.6552 -0.3350 0.6772 Baa -0.0063 -3.343 -1.193 -1.115 0.3991 0.5829 0.7078 10 H(1) Bbb -0.0032 -1.727 -0.616 -0.576 -0.6380 -0.3778 0.6709 Bcc 0.0095 5.070 1.809 1.691 -0.6585 0.7194 -0.2211 Baa -0.0030 -0.403 -0.144 -0.134 -0.1293 0.9181 0.3748 11 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.6833 0.3564 -0.6372 Bcc 0.0042 0.567 0.202 0.189 0.7186 -0.1737 0.6734 Baa -0.0027 -1.445 -0.516 -0.482 -0.3998 0.8996 0.1755 12 H(1) Bbb -0.0016 -0.853 -0.304 -0.284 -0.5636 -0.3923 0.7270 Bcc 0.0043 2.298 0.820 0.766 0.7229 0.1918 0.6638 Baa -0.0024 -1.289 -0.460 -0.430 -0.1512 0.7952 0.5872 13 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3767 -0.5956 0.7095 Bcc 0.0043 2.284 0.815 0.762 0.9139 -0.1139 0.3896 Baa -0.0021 -1.137 -0.406 -0.379 -0.0737 0.8925 0.4451 14 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.5979 -0.3967 0.6965 Bcc 0.0034 1.832 0.654 0.611 0.7982 -0.2148 0.5629 Baa -0.2712 19.626 7.003 6.547 0.7724 -0.6274 0.0988 15 O(17) Bbb -0.2397 17.342 6.188 5.785 0.6256 0.7784 0.0519 Bcc 0.5109 -36.968 -13.191 -12.331 -0.1095 0.0218 0.9938 Baa -0.0322 2.329 0.831 0.777 0.5917 0.4606 0.6616 16 O(17) Bbb -0.0058 0.421 0.150 0.140 0.7488 -0.0101 -0.6627 Bcc 0.0380 -2.750 -0.981 -0.917 -0.2986 0.8875 -0.3509 Baa -0.0082 -4.355 -1.554 -1.453 0.6063 0.0553 0.7933 17 H(1) Bbb -0.0026 -1.388 -0.495 -0.463 0.7547 0.2746 -0.5959 Bcc 0.0108 5.743 2.049 1.916 -0.2508 0.9600 0.1248 Baa -0.0061 -3.266 -1.165 -1.090 0.7863 -0.1757 -0.5924 18 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.4800 0.7774 0.4066 Bcc 0.0084 4.457 1.590 1.487 0.3890 -0.6040 0.6956 Baa -0.2702 19.554 6.977 6.523 0.4989 0.5095 0.7011 19 O(17) Bbb -0.1939 14.030 5.006 4.680 -0.2654 0.8599 -0.4361 Bcc 0.4641 -33.584 -11.984 -11.202 0.8250 -0.0315 -0.5642 Baa -0.9747 70.532 25.167 23.527 0.6139 -0.6113 0.4994 20 O(17) Bbb -0.9564 69.201 24.693 23.083 0.3427 0.7763 0.5290 Bcc 1.9311 -139.733 -49.860 -46.610 0.7111 0.1536 -0.6861 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.6433703134,1.8154737984,-0.1446844788\H,2.0402317249,2 .0568918348,-1.1335530776\H,0.8799439956,2.5501137735,0.1082079907\H,2 .4505802977,1.8864278571,0.5816425534\C,1.0306418378,0.4431321846,-0.1 428794207\H,0.5059182098,0.2687443225,1.0431573676\C,-0.2139349222,0.2 300270713,-0.9831685638\H,-0.1629601274,-0.7491770994,-1.4543554652\C, -1.4995632773,0.3002070275,-0.1425865771\H,-1.6568021292,1.3210604409, 0.2184340952\C,-2.7151009375,-0.1979565362,-0.8906063412\H,-2.58135502 05,-1.2396392646,-1.1822609719\H,-3.60637186,-0.1189434842,-0.27108417 04\H,-2.8638691185,0.3951315012,-1.7923517164\O,2.0533692185,-0.483586 4949,-0.291880115\O,1.5421001497,-1.8035555093,-0.1953554485\H,1.37075 30784,-1.8923033226,0.7520133073\H,-0.2631373301,0.9930440803,-1.76413 93637\O,-1.3321306724,-0.5401907839,0.9916754569\O,-0.407488431,0.0548 76603,1.8394559393\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8289499 \S2=0.757969\S2-1=0.\S2A=0.750035\RMSD=4.847e-09\RMSF=2.641e-06\Dipole =-0.2545385,0.7887456,-0.6854347\Quadrupole=-0.0837437,1.8939242,-1.81 01804,1.1895469,4.16471,-1.8631675\PG=C01 [X(C5H11O4)]\\@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 5 days 5 hours 31 minutes 40.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 06:10:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=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: "24-hp-rs-15-ts59.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.6433703134,1.8154737984,-0.1446844788 H,0,2.0402317249,2.0568918348,-1.1335530776 H,0,0.8799439956,2.5501137735,0.1082079907 H,0,2.4505802977,1.8864278571,0.5816425534 C,0,1.0306418378,0.4431321846,-0.1428794207 H,0,0.5059182098,0.2687443225,1.0431573676 C,0,-0.2139349222,0.2300270713,-0.9831685638 H,0,-0.1629601274,-0.7491770994,-1.4543554652 C,0,-1.4995632773,0.3002070275,-0.1425865771 H,0,-1.6568021292,1.3210604409,0.2184340952 C,0,-2.7151009375,-0.1979565362,-0.8906063412 H,0,-2.5813550205,-1.2396392646,-1.1822609719 H,0,-3.60637186,-0.1189434842,-0.2710841704 H,0,-2.8638691185,0.3951315012,-1.7923517164 O,0,2.0533692185,-0.4835864949,-0.291880115 O,0,1.5421001497,-1.8035555093,-0.1953554485 H,0,1.3707530784,-1.8923033226,0.7520133073 H,0,-0.2631373301,0.9930440803,-1.7641393637 O,0,-1.3321306724,-0.5401907839,0.9916754569 O,0,-0.407488431,0.054876603,1.8394559393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5029 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.5167 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.3882 calculate D2E/DX2 analytically ! ! R7 R(6,20) 1.2305 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5376 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0942 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5117 calculate D2E/DX2 analytically ! ! R13 R(9,19) 1.4216 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.09 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0895 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4188 calculate D2E/DX2 analytically ! ! R18 R(16,17) 0.9668 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4029 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6789 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.5455 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7208 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.2584 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.1713 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 117.5272 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 108.0044 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.8264 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.1461 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.1358 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 109.5558 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.4839 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.724 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.7308 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 110.0665 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.7528 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.103 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.804 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 107.7717 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 107.1399 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.4063 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.6651 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 109.8739 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.7957 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.393 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.651 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.3827 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 102.4698 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 108.1953 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 100.0026 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -66.243 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 68.545 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) 52.9708 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) -172.2411 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 172.9645 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -52.2475 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 140.963 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -98.8028 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) 22.0205 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 10.1079 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) 130.3421 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -108.8346 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) 175.5889 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) -49.2628 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) 68.0484 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) -167.672 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) -49.422 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) -171.3333 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -47.0537 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 71.1963 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) -53.2504 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 71.0292 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -170.7208 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.3677 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.12 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.1346 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -175.7589 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) -55.2466 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 64.7387 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) -58.4451 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) 62.0672 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) -177.9474 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) 70.5633 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) -48.3738 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) -167.6587 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) -74.1699 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) -51.2254 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 1.643370 1.815474 -0.144684 2 1 0 2.040232 2.056892 -1.133553 3 1 0 0.879944 2.550114 0.108208 4 1 0 2.450580 1.886428 0.581643 5 6 0 1.030642 0.443132 -0.142879 6 1 0 0.505918 0.268744 1.043157 7 6 0 -0.213935 0.230027 -0.983169 8 1 0 -0.162960 -0.749177 -1.454355 9 6 0 -1.499563 0.300207 -0.142587 10 1 0 -1.656802 1.321060 0.218434 11 6 0 -2.715101 -0.197957 -0.890606 12 1 0 -2.581355 -1.239639 -1.182261 13 1 0 -3.606372 -0.118943 -0.271084 14 1 0 -2.863869 0.395132 -1.792352 15 8 0 2.053369 -0.483586 -0.291880 16 8 0 1.542100 -1.803556 -0.195355 17 1 0 1.370753 -1.892303 0.752013 18 1 0 -0.263137 0.993044 -1.764139 19 8 0 -1.332131 -0.540191 0.991675 20 8 0 -0.407488 0.054877 1.839456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092540 0.000000 3 H 1.089252 1.769606 0.000000 4 H 1.088197 1.771818 1.769609 0.000000 5 C 1.502917 2.145909 2.127234 2.150409 0.000000 6 H 2.257684 3.207750 2.493727 2.571304 1.308598 7 C 2.581914 2.905395 2.787557 3.505986 1.516730 8 H 3.399338 3.582037 3.796653 4.233473 2.136880 9 C 3.489136 4.074077 3.284362 4.317897 2.534239 10 H 3.356700 4.004669 2.820958 4.161989 2.850204 11 C 4.858660 5.268449 4.633991 5.761635 3.873071 12 H 5.315880 5.677020 5.292271 6.180940 4.118077 13 H 5.596226 6.112466 5.234000 6.437028 4.672715 14 H 5.004736 5.219738 4.719344 6.008593 4.229690 15 O 2.339967 2.676306 3.277245 2.556910 1.388157 16 O 3.620801 4.003924 4.414186 3.878794 2.304767 17 H 3.824395 4.427155 4.515578 3.933683 2.524038 18 H 2.633210 2.614368 2.690127 3.696632 2.145868 19 O 3.961575 4.757548 3.901765 4.512816 2.799434 20 O 3.352989 4.340297 3.298622 3.620115 2.479640 6 7 8 9 10 6 H 0.000000 7 C 2.150740 0.000000 8 H 2.778693 1.087868 0.000000 9 C 2.330007 1.537642 2.146731 0.000000 10 H 2.542616 2.171651 3.052159 1.094167 0.000000 11 C 3.785791 2.539206 2.671157 1.511698 2.158096 12 H 4.093771 2.793606 2.482584 2.149959 3.061687 13 H 4.334566 3.483888 3.695187 2.151939 2.472663 14 H 4.405854 2.775642 2.952726 2.142911 2.521431 15 O 2.177827 2.475438 2.516745 3.641421 4.157228 16 O 2.627168 2.799958 2.367282 3.698691 4.490815 17 H 2.345811 3.166446 2.920116 3.721038 4.447078 18 H 2.999495 1.092946 1.772381 2.153649 2.445505 19 O 2.008843 2.396582 2.719136 1.421567 2.041463 20 O 1.230505 2.834669 3.399337 2.276248 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089979 0.000000 13 H 1.088308 1.771119 0.000000 14 H 1.089509 1.767626 1.769135 0.000000 15 O 4.814391 4.779651 5.671514 5.215630 0.000000 16 O 4.602726 4.277250 5.417602 5.176600 1.418813 17 H 4.718391 4.448207 5.381757 5.444096 1.881532 18 H 2.862458 3.270717 3.826610 2.668727 3.116759 19 O 2.360660 2.603035 2.635182 3.312379 3.621095 20 O 3.583607 3.941096 3.836333 4.397682 3.299751 16 17 18 19 20 16 O 0.000000 17 H 0.966821 0.000000 18 H 3.679801 4.162433 0.000000 19 O 3.356536 3.031704 3.329876 0.000000 20 O 3.375666 2.852400 3.726512 1.388452 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 1.712576 1.748993 0.253887 2 1 0 2.111266 2.197538 -0.659074 3 1 0 0.983152 2.434383 0.683599 4 1 0 2.527966 1.617482 0.962418 5 6 0 1.042105 0.439001 -0.051317 6 1 0 0.520129 0.014872 1.071218 7 6 0 -0.217213 0.476072 -0.895837 8 1 0 -0.211748 -0.368216 -1.581843 9 6 0 -1.491802 0.399854 -0.039124 10 1 0 -1.602559 1.314389 0.551267 11 6 0 -2.733472 0.137316 -0.860440 12 1 0 -2.646506 -0.812639 -1.387769 13 1 0 -3.615500 0.105445 -0.223709 14 1 0 -2.864243 0.928942 -1.597501 15 8 0 2.023270 -0.467415 -0.429081 16 8 0 1.457161 -1.752501 -0.631831 17 1 0 1.289925 -2.051932 0.272114 18 1 0 -0.240304 1.400881 -1.477840 19 8 0 -1.351001 -0.686843 0.866479 20 8 0 -0.395022 -0.341810 1.812447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612609 1.1302081 1.0741244 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 514.5314264199 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 = 514.5192547305 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-15-ts59.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 = 0.7580 S= 0.5040 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) = -497.828949854 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7580 S= 0.5040 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7580, 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 0.90427736D+02 **** Warning!!: The largest beta MO coefficient is 0.90519821D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.13D+01 3.69D+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= 1.23D+01 3.38D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.82D-01 9.40D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.43D-03 1.02D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-04 1.07D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-06 1.19D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.97D-08 1.09D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.96D-10 1.21D-06. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.94D-14 1.57D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.27D-15 6.54D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.09D-15 1.84D-08. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.60D-15 4.42D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.83D-15 7.28D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.57D-15 5.38D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 63 vectors. Isotropic polarizability for W= 0.000000 90.32 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 -- -19.34294 -19.32355 -19.32128 -19.30811 -10.36908 Alpha occ. eigenvalues -- -10.35511 -10.30288 -10.29938 -10.28933 -1.26439 Alpha occ. eigenvalues -- -1.24672 -1.04457 -0.99626 -0.90762 -0.85226 Alpha occ. eigenvalues -- -0.81161 -0.71876 -0.70917 -0.65225 -0.62119 Alpha occ. eigenvalues -- -0.59858 -0.57455 -0.56041 -0.54686 -0.52620 Alpha occ. eigenvalues -- -0.51690 -0.49848 -0.49597 -0.48336 -0.47610 Alpha occ. eigenvalues -- -0.45458 -0.45104 -0.43242 -0.40911 -0.38810 Alpha occ. eigenvalues -- -0.34980 -0.29861 Alpha virt. eigenvalues -- 0.02672 0.03362 0.03960 0.04058 0.05091 Alpha virt. eigenvalues -- 0.05551 0.05716 0.06641 0.06651 0.07982 Alpha virt. eigenvalues -- 0.08048 0.08751 0.09881 0.10709 0.11225 Alpha virt. eigenvalues -- 0.11510 0.11819 0.12064 0.12429 0.12997 Alpha virt. eigenvalues -- 0.13540 0.14021 0.14326 0.14520 0.14808 Alpha virt. eigenvalues -- 0.14964 0.15185 0.16173 0.16891 0.17523 Alpha virt. eigenvalues -- 0.18301 0.18992 0.19901 0.20260 0.21119 Alpha virt. eigenvalues -- 0.21587 0.21844 0.22140 0.22858 0.23282 Alpha virt. eigenvalues -- 0.23362 0.24036 0.24391 0.24879 0.25310 Alpha virt. eigenvalues -- 0.25869 0.26208 0.26783 0.27241 0.27451 Alpha virt. eigenvalues -- 0.27828 0.28966 0.29586 0.29700 0.30835 Alpha virt. eigenvalues -- 0.31406 0.31711 0.32246 0.32642 0.32864 Alpha virt. eigenvalues -- 0.33809 0.34245 0.34696 0.35040 0.35905 Alpha virt. eigenvalues -- 0.36378 0.36412 0.37472 0.37797 0.38307 Alpha virt. eigenvalues -- 0.38517 0.39164 0.39779 0.39983 0.40163 Alpha virt. eigenvalues -- 0.40790 0.41496 0.41892 0.42459 0.42528 Alpha virt. eigenvalues -- 0.43005 0.43735 0.44179 0.44366 0.44908 Alpha virt. eigenvalues -- 0.45412 0.45696 0.46243 0.46776 0.47240 Alpha virt. eigenvalues -- 0.48051 0.48312 0.48722 0.49011 0.49697 Alpha virt. eigenvalues -- 0.50456 0.50921 0.51943 0.52490 0.52873 Alpha virt. eigenvalues -- 0.53456 0.53894 0.54991 0.55039 0.55502 Alpha virt. eigenvalues -- 0.56320 0.56623 0.56867 0.57400 0.58400 Alpha virt. eigenvalues -- 0.59001 0.59605 0.60146 0.61156 0.61471 Alpha virt. eigenvalues -- 0.61506 0.62017 0.62692 0.63216 0.64272 Alpha virt. eigenvalues -- 0.65089 0.65823 0.66855 0.67689 0.70005 Alpha virt. eigenvalues -- 0.70186 0.71456 0.71827 0.73067 0.73807 Alpha virt. eigenvalues -- 0.74566 0.74655 0.75571 0.77020 0.77233 Alpha virt. eigenvalues -- 0.77867 0.77932 0.78806 0.79722 0.79756 Alpha virt. eigenvalues -- 0.80191 0.81363 0.82521 0.83114 0.83267 Alpha virt. eigenvalues -- 0.83993 0.84500 0.85631 0.85990 0.86924 Alpha virt. eigenvalues -- 0.87900 0.88182 0.88989 0.89438 0.90373 Alpha virt. eigenvalues -- 0.90583 0.91238 0.91477 0.92241 0.92910 Alpha virt. eigenvalues -- 0.93667 0.93798 0.94432 0.95204 0.95843 Alpha virt. eigenvalues -- 0.96509 0.96727 0.97354 0.98290 0.99104 Alpha virt. eigenvalues -- 0.99577 1.00025 1.01188 1.02226 1.02611 Alpha virt. eigenvalues -- 1.03361 1.04087 1.04855 1.05500 1.05542 Alpha virt. eigenvalues -- 1.06107 1.07011 1.07173 1.07905 1.08624 Alpha virt. eigenvalues -- 1.08839 1.09267 1.10476 1.11532 1.11743 Alpha virt. eigenvalues -- 1.12050 1.13598 1.14168 1.15064 1.15748 Alpha virt. eigenvalues -- 1.16577 1.16885 1.17743 1.18200 1.18546 Alpha virt. eigenvalues -- 1.19311 1.19985 1.20990 1.21856 1.22911 Alpha virt. eigenvalues -- 1.23155 1.24105 1.24659 1.25146 1.26443 Alpha virt. eigenvalues -- 1.27802 1.28406 1.28642 1.30336 1.31104 Alpha virt. eigenvalues -- 1.31790 1.32190 1.33085 1.34850 1.35095 Alpha virt. eigenvalues -- 1.36160 1.36594 1.37467 1.37811 1.38153 Alpha virt. eigenvalues -- 1.39977 1.40851 1.41971 1.42349 1.42864 Alpha virt. eigenvalues -- 1.43682 1.44703 1.46024 1.46685 1.47241 Alpha virt. eigenvalues -- 1.49670 1.49869 1.50326 1.51205 1.51571 Alpha virt. eigenvalues -- 1.52684 1.52939 1.53911 1.54870 1.55149 Alpha virt. eigenvalues -- 1.55603 1.56232 1.56678 1.57721 1.58157 Alpha virt. eigenvalues -- 1.58598 1.59242 1.59773 1.60467 1.60877 Alpha virt. eigenvalues -- 1.61586 1.62249 1.63253 1.63885 1.64750 Alpha virt. eigenvalues -- 1.65507 1.65792 1.66497 1.68101 1.68826 Alpha virt. eigenvalues -- 1.70167 1.70494 1.71766 1.72863 1.72945 Alpha virt. eigenvalues -- 1.73527 1.74540 1.75191 1.76135 1.76792 Alpha virt. eigenvalues -- 1.77402 1.78336 1.78913 1.79919 1.80923 Alpha virt. eigenvalues -- 1.81509 1.82338 1.83223 1.84720 1.85851 Alpha virt. eigenvalues -- 1.86564 1.87545 1.88520 1.88766 1.90332 Alpha virt. eigenvalues -- 1.91274 1.92129 1.93594 1.93784 1.95986 Alpha virt. eigenvalues -- 1.96493 1.96712 1.98154 1.98878 2.00514 Alpha virt. eigenvalues -- 2.02722 2.03462 2.04367 2.04701 2.07658 Alpha virt. eigenvalues -- 2.07998 2.08973 2.10045 2.11256 2.11795 Alpha virt. eigenvalues -- 2.13097 2.13257 2.14062 2.15025 2.15481 Alpha virt. eigenvalues -- 2.16802 2.17941 2.20004 2.20271 2.21179 Alpha virt. eigenvalues -- 2.22049 2.23887 2.24673 2.25347 2.26950 Alpha virt. eigenvalues -- 2.29363 2.30832 2.32025 2.33071 2.34506 Alpha virt. eigenvalues -- 2.35163 2.37069 2.37090 2.38628 2.40532 Alpha virt. eigenvalues -- 2.40885 2.42933 2.44067 2.45330 2.46383 Alpha virt. eigenvalues -- 2.47345 2.49700 2.51623 2.53684 2.57233 Alpha virt. eigenvalues -- 2.58086 2.58925 2.60533 2.60876 2.63176 Alpha virt. eigenvalues -- 2.63676 2.65746 2.67477 2.68585 2.71101 Alpha virt. eigenvalues -- 2.71894 2.72788 2.74102 2.76791 2.78611 Alpha virt. eigenvalues -- 2.80918 2.81719 2.82369 2.84086 2.85491 Alpha virt. eigenvalues -- 2.86437 2.89268 2.90412 2.91074 2.93558 Alpha virt. eigenvalues -- 2.94887 2.98251 3.00319 3.02049 3.04311 Alpha virt. eigenvalues -- 3.05478 3.08379 3.09741 3.11456 3.16386 Alpha virt. eigenvalues -- 3.16665 3.17662 3.20064 3.20659 3.20824 Alpha virt. eigenvalues -- 3.23638 3.24723 3.26874 3.27643 3.29823 Alpha virt. eigenvalues -- 3.30401 3.31344 3.32642 3.35364 3.36972 Alpha virt. eigenvalues -- 3.37245 3.39327 3.40732 3.42132 3.43843 Alpha virt. eigenvalues -- 3.45073 3.45437 3.47127 3.48972 3.49894 Alpha virt. eigenvalues -- 3.50273 3.51874 3.53029 3.53985 3.55384 Alpha virt. eigenvalues -- 3.56550 3.56928 3.59396 3.59766 3.61321 Alpha virt. eigenvalues -- 3.61912 3.63172 3.65301 3.65965 3.67561 Alpha virt. eigenvalues -- 3.69590 3.69998 3.71461 3.72412 3.73456 Alpha virt. eigenvalues -- 3.75347 3.75823 3.77076 3.78393 3.80715 Alpha virt. eigenvalues -- 3.82729 3.82751 3.85436 3.86442 3.87918 Alpha virt. eigenvalues -- 3.88367 3.90316 3.91475 3.93013 3.94601 Alpha virt. eigenvalues -- 3.95266 3.96843 3.99624 4.00299 4.01079 Alpha virt. eigenvalues -- 4.03280 4.03559 4.04105 4.05666 4.06890 Alpha virt. eigenvalues -- 4.09063 4.10108 4.10272 4.11302 4.13475 Alpha virt. eigenvalues -- 4.15271 4.15755 4.17823 4.18741 4.20399 Alpha virt. eigenvalues -- 4.23638 4.23902 4.26381 4.28392 4.28745 Alpha virt. eigenvalues -- 4.29592 4.31265 4.31540 4.33687 4.34956 Alpha virt. eigenvalues -- 4.36373 4.36911 4.40755 4.41294 4.42961 Alpha virt. eigenvalues -- 4.44001 4.45396 4.46878 4.49039 4.50767 Alpha virt. eigenvalues -- 4.51517 4.53332 4.55372 4.56460 4.59067 Alpha virt. eigenvalues -- 4.59634 4.60595 4.60842 4.64526 4.65406 Alpha virt. eigenvalues -- 4.67144 4.67771 4.68103 4.69235 4.71821 Alpha virt. eigenvalues -- 4.72341 4.74901 4.76140 4.77811 4.78908 Alpha virt. eigenvalues -- 4.81047 4.83002 4.85870 4.87400 4.88900 Alpha virt. eigenvalues -- 4.91504 4.94245 4.95362 4.96678 4.97744 Alpha virt. eigenvalues -- 5.00182 5.00669 5.02338 5.02747 5.04307 Alpha virt. eigenvalues -- 5.05052 5.07197 5.08260 5.08925 5.12320 Alpha virt. eigenvalues -- 5.13482 5.14596 5.15564 5.17368 5.19827 Alpha virt. eigenvalues -- 5.21282 5.22834 5.23352 5.24121 5.25195 Alpha virt. eigenvalues -- 5.26791 5.29199 5.30697 5.33382 5.36643 Alpha virt. eigenvalues -- 5.39122 5.40586 5.41823 5.44748 5.46524 Alpha virt. eigenvalues -- 5.48091 5.51754 5.53583 5.55841 5.57421 Alpha virt. eigenvalues -- 5.63594 5.64522 5.65165 5.67990 5.71923 Alpha virt. eigenvalues -- 5.76041 5.77590 5.81993 5.85692 5.87889 Alpha virt. eigenvalues -- 5.89890 5.91677 5.93959 5.96304 5.97447 Alpha virt. eigenvalues -- 5.99746 6.05249 6.07271 6.16695 6.17750 Alpha virt. eigenvalues -- 6.21233 6.29557 6.30558 6.31388 6.36692 Alpha virt. eigenvalues -- 6.38539 6.42222 6.45484 6.46422 6.51731 Alpha virt. eigenvalues -- 6.53443 6.56318 6.56444 6.57649 6.59707 Alpha virt. eigenvalues -- 6.64017 6.66535 6.67887 6.69543 6.71313 Alpha virt. eigenvalues -- 6.75550 6.76686 6.78730 6.81416 6.83606 Alpha virt. eigenvalues -- 6.92069 6.94997 6.97130 6.98890 7.00773 Alpha virt. eigenvalues -- 7.02116 7.02879 7.04720 7.06748 7.08994 Alpha virt. eigenvalues -- 7.11395 7.14326 7.16956 7.17568 7.24402 Alpha virt. eigenvalues -- 7.28159 7.33357 7.36439 7.42456 7.44921 Alpha virt. eigenvalues -- 7.52944 7.57357 7.68388 7.70564 7.79748 Alpha virt. eigenvalues -- 7.82798 8.00880 8.04437 8.22879 8.42413 Alpha virt. eigenvalues -- 8.46404 14.41676 15.05020 15.42218 15.67705 Alpha virt. eigenvalues -- 17.49781 17.69824 18.20129 18.82674 19.19949 Beta occ. eigenvalues -- -19.34036 -19.32343 -19.31921 -19.29679 -10.36255 Beta occ. eigenvalues -- -10.35489 -10.30256 -10.29954 -10.28936 -1.25990 Beta occ. eigenvalues -- -1.23342 -1.03967 -0.97859 -0.89935 -0.84700 Beta occ. eigenvalues -- -0.80990 -0.71086 -0.69971 -0.63952 -0.61504 Beta occ. eigenvalues -- -0.58974 -0.56914 -0.55434 -0.54024 -0.52065 Beta occ. eigenvalues -- -0.50235 -0.49553 -0.49033 -0.47960 -0.46673 Beta occ. eigenvalues -- -0.44117 -0.43836 -0.42678 -0.39859 -0.37589 Beta occ. eigenvalues -- -0.33029 Beta virt. eigenvalues -- -0.04326 0.02937 0.03460 0.04138 0.04220 Beta virt. eigenvalues -- 0.05238 0.05686 0.05837 0.06840 0.06889 Beta virt. eigenvalues -- 0.08084 0.08273 0.08985 0.10055 0.10858 Beta virt. eigenvalues -- 0.11382 0.11730 0.12037 0.12206 0.12570 Beta virt. eigenvalues -- 0.13106 0.13792 0.14204 0.14604 0.14714 Beta virt. eigenvalues -- 0.14994 0.15122 0.15325 0.16295 0.17001 Beta virt. eigenvalues -- 0.17722 0.18448 0.19163 0.20104 0.20553 Beta virt. eigenvalues -- 0.21294 0.21818 0.22142 0.22398 0.23031 Beta virt. eigenvalues -- 0.23386 0.23599 0.24155 0.24618 0.25046 Beta virt. eigenvalues -- 0.25500 0.26086 0.26473 0.26895 0.27418 Beta virt. eigenvalues -- 0.27602 0.27999 0.29081 0.29738 0.29854 Beta virt. eigenvalues -- 0.31228 0.31594 0.31882 0.32434 0.32790 Beta virt. eigenvalues -- 0.32976 0.34052 0.34372 0.34795 0.35202 Beta virt. eigenvalues -- 0.36116 0.36534 0.36609 0.37667 0.37916 Beta virt. eigenvalues -- 0.38502 0.38624 0.39398 0.39910 0.40175 Beta virt. eigenvalues -- 0.40290 0.40961 0.41803 0.42133 0.42614 Beta virt. eigenvalues -- 0.42727 0.43390 0.43895 0.44488 0.44639 Beta virt. eigenvalues -- 0.45014 0.45552 0.45791 0.46394 0.46927 Beta virt. eigenvalues -- 0.47319 0.48267 0.48444 0.48846 0.49086 Beta virt. eigenvalues -- 0.49990 0.50754 0.51044 0.52063 0.52625 Beta virt. eigenvalues -- 0.53150 0.53569 0.54059 0.55110 0.55142 Beta virt. eigenvalues -- 0.55651 0.56430 0.56775 0.56955 0.57531 Beta virt. eigenvalues -- 0.58546 0.59109 0.59714 0.60444 0.61283 Beta virt. eigenvalues -- 0.61571 0.61618 0.62220 0.62985 0.63298 Beta virt. eigenvalues -- 0.64414 0.65237 0.65948 0.67070 0.67759 Beta virt. eigenvalues -- 0.70164 0.70270 0.71619 0.71950 0.73131 Beta virt. eigenvalues -- 0.73871 0.74659 0.74728 0.75648 0.77124 Beta virt. eigenvalues -- 0.77320 0.77942 0.78088 0.78901 0.79830 Beta virt. eigenvalues -- 0.79867 0.80334 0.81445 0.82659 0.83240 Beta virt. eigenvalues -- 0.83345 0.84048 0.84634 0.85809 0.86076 Beta virt. eigenvalues -- 0.86995 0.87967 0.88246 0.89046 0.89535 Beta virt. eigenvalues -- 0.90509 0.90735 0.91315 0.91570 0.92412 Beta virt. eigenvalues -- 0.93022 0.93776 0.93900 0.94508 0.95379 Beta virt. eigenvalues -- 0.95919 0.96600 0.96864 0.97416 0.98435 Beta virt. eigenvalues -- 0.99200 0.99652 1.00152 1.01281 1.02363 Beta virt. eigenvalues -- 1.02822 1.03433 1.04265 1.05035 1.05584 Beta virt. eigenvalues -- 1.05605 1.06210 1.07138 1.07239 1.07953 Beta virt. eigenvalues -- 1.08734 1.09003 1.09396 1.10557 1.11651 Beta virt. eigenvalues -- 1.11822 1.12161 1.13649 1.14228 1.15184 Beta virt. eigenvalues -- 1.15837 1.16667 1.16919 1.17838 1.18265 Beta virt. eigenvalues -- 1.18601 1.19338 1.20049 1.21053 1.21980 Beta virt. eigenvalues -- 1.22998 1.23210 1.24141 1.24738 1.25206 Beta virt. eigenvalues -- 1.26564 1.27881 1.28546 1.28753 1.30404 Beta virt. eigenvalues -- 1.31191 1.31872 1.32248 1.33137 1.35028 Beta virt. eigenvalues -- 1.35258 1.36271 1.36671 1.37570 1.38095 Beta virt. eigenvalues -- 1.38304 1.40056 1.40942 1.42048 1.42489 Beta virt. eigenvalues -- 1.43051 1.43803 1.44779 1.46173 1.46833 Beta virt. eigenvalues -- 1.47331 1.49821 1.49959 1.50404 1.51334 Beta virt. eigenvalues -- 1.51669 1.52735 1.53106 1.53967 1.54967 Beta virt. eigenvalues -- 1.55246 1.55753 1.56310 1.56764 1.57809 Beta virt. eigenvalues -- 1.58266 1.58676 1.59304 1.59869 1.60543 Beta virt. eigenvalues -- 1.60998 1.61707 1.62358 1.63320 1.64053 Beta virt. eigenvalues -- 1.64909 1.65631 1.65942 1.66800 1.68255 Beta virt. eigenvalues -- 1.68965 1.70326 1.70614 1.71935 1.72986 Beta virt. eigenvalues -- 1.73303 1.73889 1.74639 1.75295 1.76251 Beta virt. eigenvalues -- 1.76892 1.77510 1.78422 1.79119 1.80107 Beta virt. eigenvalues -- 1.81107 1.81689 1.82420 1.83390 1.84800 Beta virt. eigenvalues -- 1.85993 1.86720 1.87638 1.88651 1.88892 Beta virt. eigenvalues -- 1.90392 1.91429 1.92246 1.93814 1.93919 Beta virt. eigenvalues -- 1.96204 1.96688 1.96961 1.98291 1.99042 Beta virt. eigenvalues -- 2.00725 2.02877 2.03673 2.04551 2.04961 Beta virt. eigenvalues -- 2.07792 2.08101 2.09203 2.10150 2.11363 Beta virt. eigenvalues -- 2.11868 2.13207 2.13426 2.14227 2.15123 Beta virt. eigenvalues -- 2.15674 2.16908 2.18080 2.20174 2.20501 Beta virt. eigenvalues -- 2.21398 2.22254 2.24039 2.24835 2.25581 Beta virt. eigenvalues -- 2.27232 2.29509 2.31026 2.32282 2.33246 Beta virt. eigenvalues -- 2.34671 2.35329 2.37241 2.37452 2.38979 Beta virt. eigenvalues -- 2.40941 2.41172 2.43058 2.44257 2.45588 Beta virt. eigenvalues -- 2.46701 2.47636 2.49953 2.51944 2.53943 Beta virt. eigenvalues -- 2.57412 2.58423 2.59391 2.60896 2.61142 Beta virt. eigenvalues -- 2.63439 2.64120 2.65968 2.67681 2.68918 Beta virt. eigenvalues -- 2.71460 2.72104 2.73129 2.74327 2.76970 Beta virt. eigenvalues -- 2.78830 2.81203 2.81913 2.82622 2.84349 Beta virt. eigenvalues -- 2.85834 2.86621 2.89629 2.90719 2.91363 Beta virt. eigenvalues -- 2.93790 2.95269 2.98531 3.00561 3.02375 Beta virt. eigenvalues -- 3.04584 3.05949 3.08674 3.10059 3.11839 Beta virt. eigenvalues -- 3.16590 3.16867 3.18080 3.20275 3.20958 Beta virt. eigenvalues -- 3.20990 3.23885 3.25001 3.27188 3.27832 Beta virt. eigenvalues -- 3.30086 3.30758 3.31660 3.32913 3.35794 Beta virt. eigenvalues -- 3.37187 3.37411 3.39827 3.41081 3.42570 Beta virt. eigenvalues -- 3.44000 3.45200 3.45744 3.47359 3.49222 Beta virt. eigenvalues -- 3.50152 3.50397 3.52385 3.53263 3.54102 Beta virt. eigenvalues -- 3.55566 3.56710 3.57185 3.59543 3.59938 Beta virt. eigenvalues -- 3.61527 3.62224 3.63573 3.65572 3.66316 Beta virt. eigenvalues -- 3.67857 3.69767 3.70288 3.71640 3.72862 Beta virt. eigenvalues -- 3.73847 3.75513 3.76044 3.77301 3.78543 Beta virt. eigenvalues -- 3.80868 3.82876 3.82984 3.85740 3.86611 Beta virt. eigenvalues -- 3.88094 3.88499 3.90671 3.91856 3.93190 Beta virt. eigenvalues -- 3.94843 3.95658 3.97048 4.00273 4.00816 Beta virt. eigenvalues -- 4.01223 4.03506 4.04088 4.04365 4.05890 Beta virt. eigenvalues -- 4.07204 4.09266 4.10510 4.10591 4.11471 Beta virt. eigenvalues -- 4.13740 4.15598 4.16006 4.17995 4.19151 Beta virt. eigenvalues -- 4.20796 4.23975 4.24186 4.26730 4.28599 Beta virt. eigenvalues -- 4.28963 4.29796 4.31515 4.31821 4.33934 Beta virt. eigenvalues -- 4.35144 4.37041 4.37120 4.40979 4.41571 Beta virt. eigenvalues -- 4.43106 4.44224 4.45610 4.47097 4.49375 Beta virt. eigenvalues -- 4.50999 4.51774 4.53538 4.55564 4.56639 Beta virt. eigenvalues -- 4.59226 4.59792 4.60743 4.61103 4.64711 Beta virt. eigenvalues -- 4.65703 4.67227 4.67933 4.68501 4.69679 Beta virt. eigenvalues -- 4.72141 4.72542 4.75196 4.76383 4.77957 Beta virt. eigenvalues -- 4.79116 4.81384 4.83252 4.86171 4.87498 Beta virt. eigenvalues -- 4.89139 4.91736 4.94449 4.95631 4.96868 Beta virt. eigenvalues -- 4.97990 5.00391 5.00826 5.02551 5.02984 Beta virt. eigenvalues -- 5.04692 5.05223 5.07420 5.08394 5.09131 Beta virt. eigenvalues -- 5.12441 5.13770 5.14815 5.15846 5.17636 Beta virt. eigenvalues -- 5.19979 5.21498 5.22966 5.23620 5.24329 Beta virt. eigenvalues -- 5.25423 5.26928 5.29456 5.30864 5.33595 Beta virt. eigenvalues -- 5.36941 5.39288 5.40781 5.42026 5.45014 Beta virt. eigenvalues -- 5.46615 5.48290 5.52045 5.53759 5.56096 Beta virt. eigenvalues -- 5.57593 5.63911 5.64612 5.65561 5.68359 Beta virt. eigenvalues -- 5.72396 5.76266 5.78740 5.82158 5.85964 Beta virt. eigenvalues -- 5.88165 5.89989 5.91836 5.94058 5.96372 Beta virt. eigenvalues -- 5.97808 6.00018 6.05573 6.07463 6.17027 Beta virt. eigenvalues -- 6.18014 6.21698 6.30024 6.30886 6.31856 Beta virt. eigenvalues -- 6.37594 6.38847 6.42717 6.45645 6.47242 Beta virt. eigenvalues -- 6.51839 6.53522 6.56437 6.56580 6.57908 Beta virt. eigenvalues -- 6.60867 6.64581 6.67118 6.68560 6.70663 Beta virt. eigenvalues -- 6.72049 6.76126 6.77123 6.79392 6.82068 Beta virt. eigenvalues -- 6.85284 6.92283 6.95290 6.97543 6.99381 Beta virt. eigenvalues -- 7.01431 7.02388 7.03494 7.05546 7.07848 Beta virt. eigenvalues -- 7.09647 7.12462 7.14754 7.17880 7.18806 Beta virt. eigenvalues -- 7.26769 7.29124 7.33821 7.37644 7.43792 Beta virt. eigenvalues -- 7.45918 7.54487 7.59181 7.68699 7.70853 Beta virt. eigenvalues -- 7.80483 7.83727 8.02423 8.06679 8.23009 Beta virt. eigenvalues -- 8.42604 8.46939 14.43080 15.05321 15.42438 Beta virt. eigenvalues -- 15.67934 17.49996 17.69945 18.20216 18.83023 Beta virt. eigenvalues -- 19.20274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.574889 0.451035 0.359800 0.482710 -0.537948 -0.102215 2 H 0.451035 0.425340 -0.052720 0.038260 -0.031268 -0.011485 3 H 0.359800 -0.052720 0.420448 -0.026681 -0.056742 -0.000101 4 H 0.482710 0.038260 -0.026681 0.405463 -0.060567 -0.045860 5 C -0.537948 -0.031268 -0.056742 -0.060567 7.107298 0.200073 6 H -0.102215 -0.011485 -0.000101 -0.045860 0.200073 0.675819 7 C -0.030607 -0.034697 0.011259 0.008818 -0.469567 -0.128228 8 H -0.043997 -0.015738 0.008924 -0.001637 -0.209476 -0.063724 9 C -0.091460 -0.010600 0.007256 -0.005011 0.165595 0.007019 10 H -0.042042 -0.005077 0.001494 -0.002433 0.009080 -0.020526 11 C 0.010588 0.001891 -0.000179 0.000935 -0.069370 -0.003902 12 H -0.002152 -0.000394 -0.000243 -0.000060 0.002497 0.000254 13 H 0.002202 0.000157 0.000432 0.000108 0.001550 0.000449 14 H 0.001829 0.000947 -0.000525 0.000215 0.014875 0.000704 15 O 0.043079 0.001682 0.001604 0.016739 -0.635536 0.057587 16 O 0.014300 -0.005659 0.005006 -0.006337 -0.081402 0.022978 17 H 0.004337 0.000334 0.000638 0.000165 0.042166 -0.020607 18 H -0.001919 -0.015506 0.003464 -0.007428 -0.153550 0.055205 19 O 0.003750 0.001100 -0.003341 0.000676 0.031451 -0.036262 20 O 0.013361 -0.002212 0.013582 -0.004235 -0.268190 -0.031932 7 8 9 10 11 12 1 C -0.030607 -0.043997 -0.091460 -0.042042 0.010588 -0.002152 2 H -0.034697 -0.015738 -0.010600 -0.005077 0.001891 -0.000394 3 H 0.011259 0.008924 0.007256 0.001494 -0.000179 -0.000243 4 H 0.008818 -0.001637 -0.005011 -0.002433 0.000935 -0.000060 5 C -0.469567 -0.209476 0.165595 0.009080 -0.069370 0.002497 6 H -0.128228 -0.063724 0.007019 -0.020526 -0.003902 0.000254 7 C 6.402229 0.513738 -0.233090 0.008893 0.139798 -0.008726 8 H 0.513738 0.731399 -0.006007 0.061038 -0.046139 -0.029935 9 C -0.233090 -0.006007 5.656812 0.341211 -0.366064 -0.021196 10 H 0.008893 0.061038 0.341211 0.621330 -0.152868 -0.003333 11 C 0.139798 -0.046139 -0.366064 -0.152868 6.286066 0.385571 12 H -0.008726 -0.029935 -0.021196 -0.003333 0.385571 0.401622 13 H -0.003124 -0.003224 -0.053065 -0.034418 0.456137 -0.005877 14 H -0.006161 -0.010941 0.000734 -0.004090 0.401188 0.001558 15 O 0.167895 0.059813 0.006073 0.003495 0.001094 0.000495 16 O -0.018223 -0.081824 -0.002695 -0.009390 0.006140 -0.001081 17 H -0.007575 -0.005801 0.000311 -0.002055 0.001764 -0.000957 18 H 0.192637 -0.168046 0.072029 -0.066621 0.021163 0.006922 19 O 0.078124 0.007043 -0.097093 -0.103000 0.099108 0.017389 20 O 0.095999 0.004509 -0.029636 -0.013160 -0.020988 -0.002798 13 14 15 16 17 18 1 C 0.002202 0.001829 0.043079 0.014300 0.004337 -0.001919 2 H 0.000157 0.000947 0.001682 -0.005659 0.000334 -0.015506 3 H 0.000432 -0.000525 0.001604 0.005006 0.000638 0.003464 4 H 0.000108 0.000215 0.016739 -0.006337 0.000165 -0.007428 5 C 0.001550 0.014875 -0.635536 -0.081402 0.042166 -0.153550 6 H 0.000449 0.000704 0.057587 0.022978 -0.020607 0.055205 7 C -0.003124 -0.006161 0.167895 -0.018223 -0.007575 0.192637 8 H -0.003224 -0.010941 0.059813 -0.081824 -0.005801 -0.168046 9 C -0.053065 0.000734 0.006073 -0.002695 0.000311 0.072029 10 H -0.034418 -0.004090 0.003495 -0.009390 -0.002055 -0.066621 11 C 0.456137 0.401188 0.001094 0.006140 0.001764 0.021163 12 H -0.005877 0.001558 0.000495 -0.001081 -0.000957 0.006922 13 H 0.393649 -0.006436 -0.000124 0.000640 0.000211 0.004138 14 H -0.006436 0.364019 -0.001753 0.001198 0.000350 -0.012375 15 O -0.000124 -0.001753 8.962000 -0.212422 0.034712 0.024915 16 O 0.000640 0.001198 -0.212422 8.498174 0.197469 0.024427 17 H 0.000211 0.000350 0.034712 0.197469 0.553566 0.001801 18 H 0.004138 -0.012375 0.024915 0.024427 0.001801 0.702785 19 O 0.019421 -0.008090 -0.001892 -0.004522 0.010190 -0.006761 20 O -0.001051 0.001101 0.032121 -0.003029 -0.001944 -0.004227 19 20 1 C 0.003750 0.013361 2 H 0.001100 -0.002212 3 H -0.003341 0.013582 4 H 0.000676 -0.004235 5 C 0.031451 -0.268190 6 H -0.036262 -0.031932 7 C 0.078124 0.095999 8 H 0.007043 0.004509 9 C -0.097093 -0.029636 10 H -0.103000 -0.013160 11 C 0.099108 -0.020988 12 H 0.017389 -0.002798 13 H 0.019421 -0.001051 14 H -0.008090 0.001101 15 O -0.001892 0.032121 16 O -0.004522 -0.003029 17 H 0.010190 -0.001944 18 H -0.006761 -0.004227 19 O 8.730908 -0.262092 20 O -0.262092 9.023270 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007046 0.003119 -0.004229 0.004999 -0.027422 0.002330 2 H 0.003119 0.005243 0.001770 -0.001182 0.002411 -0.001453 3 H -0.004229 0.001770 -0.001052 0.001027 0.003089 0.000225 4 H 0.004999 -0.001182 0.001027 0.005087 -0.016681 0.001795 5 C -0.027422 0.002411 0.003089 -0.016681 0.806505 0.029458 6 H 0.002330 -0.001453 0.000225 0.001795 0.029458 -0.077413 7 C 0.014616 -0.001422 0.000524 0.001987 -0.170585 0.000441 8 H -0.000237 0.000501 -0.000048 -0.000152 0.017328 0.001202 9 C -0.002653 0.001520 -0.000262 -0.001013 0.076164 0.002236 10 H 0.000904 0.000252 0.000116 -0.000040 -0.009511 -0.001877 11 C -0.000287 -0.000268 -0.000077 0.000050 -0.010198 -0.000652 12 H 0.000066 -0.000009 -0.000007 0.000007 -0.002171 -0.000069 13 H -0.000152 -0.000026 -0.000051 -0.000002 -0.001685 0.000118 14 H 0.000162 -0.000006 0.000055 -0.000003 0.000847 -0.000249 15 O 0.007090 0.000583 -0.000177 0.002794 -0.059561 -0.003627 16 O 0.001799 -0.000036 -0.000222 0.000453 -0.024245 0.002450 17 H -0.001171 0.000047 -0.000008 -0.000142 0.014941 0.000463 18 H 0.000052 0.000195 -0.000475 -0.000108 -0.005424 -0.000445 19 O -0.001611 0.000003 -0.000027 -0.000489 0.043993 0.005173 20 O 0.008768 -0.000203 0.001042 0.002172 -0.176702 -0.059334 7 8 9 10 11 12 1 C 0.014616 -0.000237 -0.002653 0.000904 -0.000287 0.000066 2 H -0.001422 0.000501 0.001520 0.000252 -0.000268 -0.000009 3 H 0.000524 -0.000048 -0.000262 0.000116 -0.000077 -0.000007 4 H 0.001987 -0.000152 -0.001013 -0.000040 0.000050 0.000007 5 C -0.170585 0.017328 0.076164 -0.009511 -0.010198 -0.002171 6 H 0.000441 0.001202 0.002236 -0.001877 -0.000652 -0.000069 7 C 0.115883 -0.018290 -0.065733 0.013128 0.012031 0.003699 8 H -0.018290 0.004437 0.004817 -0.000067 -0.003869 -0.000493 9 C -0.065733 0.004817 0.111594 -0.011159 -0.021259 -0.007572 10 H 0.013128 -0.000067 -0.011159 0.001403 0.001457 0.000406 11 C 0.012031 -0.003869 -0.021259 0.001457 0.007280 0.002065 12 H 0.003699 -0.000493 -0.007572 0.000406 0.002065 0.001528 13 H 0.003475 -0.000248 -0.009919 0.001349 0.004254 0.001070 14 H -0.002920 0.000654 0.007860 -0.000797 -0.003646 -0.001087 15 O 0.004298 -0.000015 -0.002503 0.000228 -0.000179 -0.000082 16 O 0.014368 -0.003808 -0.005508 -0.000191 0.001328 0.000254 17 H -0.005878 0.000350 0.002811 0.000101 -0.000572 -0.000126 18 H 0.005372 0.001091 0.001126 -0.001023 -0.000972 -0.000519 19 O -0.025569 0.002944 -0.013056 -0.001867 0.000728 0.000272 20 O 0.071794 -0.002214 -0.025797 0.009171 0.009686 0.001404 13 14 15 16 17 18 1 C -0.000152 0.000162 0.007090 0.001799 -0.001171 0.000052 2 H -0.000026 -0.000006 0.000583 -0.000036 0.000047 0.000195 3 H -0.000051 0.000055 -0.000177 -0.000222 -0.000008 -0.000475 4 H -0.000002 -0.000003 0.002794 0.000453 -0.000142 -0.000108 5 C -0.001685 0.000847 -0.059561 -0.024245 0.014941 -0.005424 6 H 0.000118 -0.000249 -0.003627 0.002450 0.000463 -0.000445 7 C 0.003475 -0.002920 0.004298 0.014368 -0.005878 0.005372 8 H -0.000248 0.000654 -0.000015 -0.003808 0.000350 0.001091 9 C -0.009919 0.007860 -0.002503 -0.005508 0.002811 0.001126 10 H 0.001349 -0.000797 0.000228 -0.000191 0.000101 -0.001023 11 C 0.004254 -0.003646 -0.000179 0.001328 -0.000572 -0.000972 12 H 0.001070 -0.001087 -0.000082 0.000254 -0.000126 -0.000519 13 H -0.000750 -0.000544 0.000012 0.000064 -0.000052 0.000008 14 H -0.000544 0.000379 0.000027 -0.000036 0.000034 0.000145 15 O 0.000012 0.000027 0.128158 -0.006263 -0.001907 0.000563 16 O 0.000064 -0.000036 -0.006263 0.014054 -0.003302 0.000041 17 H -0.000052 0.000034 -0.001907 -0.003302 0.004463 -0.000222 18 H 0.000008 0.000145 0.000563 0.000041 -0.000222 0.014395 19 O 0.002406 -0.000573 -0.003070 -0.002892 0.002175 0.000258 20 O 0.000336 -0.000475 0.015742 0.005173 -0.005907 0.000730 19 20 1 C -0.001611 0.008768 2 H 0.000003 -0.000203 3 H -0.000027 0.001042 4 H -0.000489 0.002172 5 C 0.043993 -0.176702 6 H 0.005173 -0.059334 7 C -0.025569 0.071794 8 H 0.002944 -0.002214 9 C -0.013056 -0.025797 10 H -0.001867 0.009171 11 C 0.000728 0.009686 12 H 0.000272 0.001404 13 H 0.002406 0.000336 14 H -0.000573 -0.000475 15 O -0.003070 0.015742 16 O -0.002892 0.005173 17 H 0.002175 -0.005907 18 H 0.000258 0.000730 19 O 0.107932 -0.046829 20 O -0.046829 0.608032 Mulliken charges and spin densities: 1 2 1 C -1.109540 -0.000905 2 H 0.264610 0.011038 3 H 0.306627 0.001216 4 H 0.206158 0.000557 5 C 0.999031 0.490551 6 H 0.444752 -0.099229 7 C -0.679394 -0.028780 8 H 0.300027 0.003884 9 C 0.658877 0.041694 10 H 0.412470 0.001983 11 C -1.151932 -0.003101 12 H 0.260443 -0.001365 13 H 0.228224 -0.000336 14 H 0.261653 -0.000173 15 O -0.561577 0.082112 16 O -0.343746 -0.006521 17 H 0.190926 0.006097 18 H 0.326947 0.014788 19 O -0.476106 0.069901 20 O -0.538449 0.416589 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.332146 0.011906 5 C 0.999031 0.490551 7 C -0.052420 -0.010109 9 C 1.071347 0.043678 11 C -0.401613 -0.004975 15 O -0.561577 0.082112 16 O -0.152820 -0.000424 19 O -0.476106 0.069901 20 O -0.093696 0.317360 APT charges: 1 1 C -0.022244 2 H -0.013911 3 H 0.017206 4 H 0.015496 5 C 0.790824 6 H -0.232150 7 C -0.179166 8 H 0.023933 9 C 0.449217 10 H -0.050089 11 C 0.036462 12 H 0.005680 13 H 0.001198 14 H 0.002651 15 O -0.480700 16 O -0.242081 17 H 0.237690 18 H 0.020956 19 O -0.431329 20 O 0.050354 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003452 5 C 0.790824 7 C -0.134277 9 C 0.399128 11 C 0.045992 15 O -0.480700 16 O -0.004391 19 O -0.431329 20 O -0.181796 Electronic spatial extent (au): = 1294.5950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5754 Y= 2.3784 Z= -1.2187 Tot= 2.7337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2111 YY= -51.9430 ZZ= -58.8314 XY= 0.3689 XZ= 5.7110 YZ= -1.3451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1174 YY= 3.3855 ZZ= -3.5029 XY= 0.3689 XZ= 5.7110 YZ= -1.3451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1293 YYY= -13.2638 ZZZ= -4.3975 XYY= 5.4612 XXY= 4.8067 XXZ= 5.4359 XZZ= 4.3009 YZZ= -0.0370 YYZ= 5.4854 XYZ= -5.7654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.8489 YYYY= -369.2584 ZZZZ= -328.8157 XXXY= 1.1396 XXXZ= 1.0845 YYYX= -13.3137 YYYZ= -10.9672 ZZZX= -4.7254 ZZZY= 1.6159 XXYY= -219.3608 XXZZ= -206.4374 YYZZ= -115.9918 XXYZ= -4.4164 YYXZ= 6.6315 ZZXY= -1.7543 N-N= 5.145192547305D+02 E-N=-2.195912329680D+03 KE= 4.949968927989D+02 Exact polarizability: 104.596 4.789 83.860 -4.549 -2.215 82.512 Approx polarizability: 99.853 5.976 92.611 -5.175 -3.014 94.437 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00241 -2.70697 -0.96591 -0.90295 2 H(1) 0.01083 48.41480 17.27560 16.14944 3 H(1) 0.00147 6.59228 2.35229 2.19895 4 H(1) 0.00208 9.31211 3.32279 3.10618 5 C(13) 0.08739 98.24249 35.05536 32.77017 6 H(1) -0.01468 -65.62587 -23.41694 -21.89043 7 C(13) 0.02512 28.23880 10.07630 9.41945 8 H(1) -0.00002 -0.07561 -0.02698 -0.02522 9 C(13) -0.00226 -2.54371 -0.90766 -0.84849 10 H(1) 0.00056 2.51613 0.89782 0.83929 11 C(13) -0.00189 -2.12714 -0.75902 -0.70954 12 H(1) -0.00001 -0.04517 -0.01612 -0.01507 13 H(1) -0.00009 -0.38163 -0.13618 -0.12730 14 H(1) -0.00016 -0.70616 -0.25198 -0.23555 15 O(17) 0.01435 -8.70176 -3.10500 -2.90259 16 O(17) 0.02822 -17.10753 -6.10439 -5.70646 17 H(1) 0.00165 7.35492 2.62442 2.45334 18 H(1) 0.01221 54.58208 19.47624 18.20662 19 O(17) 0.01896 -11.49166 -4.10051 -3.83321 20 O(17) 0.04706 -28.52986 -10.18016 -9.51654 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001368 0.011485 -0.010118 2 Atom -0.001709 0.003834 -0.002125 3 Atom -0.006715 0.011485 -0.004770 4 Atom 0.003737 -0.000025 -0.003712 5 Atom -0.236987 -0.167701 0.404688 6 Atom 0.011404 -0.077551 0.066146 7 Atom -0.013643 -0.023903 0.037546 8 Atom -0.003164 -0.003684 0.006848 9 Atom 0.009850 -0.016917 0.007066 10 Atom 0.001805 0.002327 -0.004131 11 Atom 0.001560 -0.002557 0.000997 12 Atom 0.001310 -0.002279 0.000970 13 Atom 0.003256 -0.002134 -0.001122 14 Atom 0.001710 -0.001744 0.000034 15 Atom -0.249502 -0.251732 0.501234 16 Atom -0.011144 0.023106 -0.011962 17 Atom -0.003805 0.009698 -0.005893 18 Atom -0.003035 0.001510 0.001525 19 Atom 0.235004 -0.213058 -0.021946 20 Atom 0.496755 -0.895108 0.398354 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014502 -0.002782 -0.003693 2 Atom 0.005310 -0.002083 -0.002822 3 Atom 0.001368 -0.000544 0.002889 4 Atom 0.008366 0.003501 0.003729 5 Atom 0.093511 -0.207287 -0.300378 6 Atom 0.063942 -0.136148 -0.073561 7 Atom -0.002864 0.014029 -0.014624 8 Atom 0.002330 0.005443 0.003562 9 Atom 0.007653 -0.015267 -0.015578 10 Atom -0.006739 0.000999 -0.003276 11 Atom -0.000470 0.002724 -0.001248 12 Atom 0.001218 0.002911 0.000576 13 Atom -0.000574 0.002238 -0.000530 14 Atom -0.000757 0.002154 -0.000902 15 Atom 0.013508 -0.084060 0.018207 16 Atom -0.018800 -0.005733 -0.021683 17 Atom -0.003404 -0.003092 0.001357 18 Atom -0.001950 0.004676 -0.004852 19 Atom -0.036498 -0.333006 -0.015582 20 Atom 0.322268 -1.414404 -0.298682 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0111 -1.491 -0.532 -0.497 0.6542 -0.3069 0.6913 1 C(13) Bbb -0.0105 -1.407 -0.502 -0.469 -0.5287 0.4681 0.7081 Bcc 0.0216 2.897 1.034 0.966 0.5409 0.8287 -0.1440 Baa -0.0050 -2.658 -0.949 -0.887 0.8673 -0.4678 0.1703 2 H(1) Bbb -0.0032 -1.734 -0.619 -0.578 0.0123 0.3621 0.9321 Bcc 0.0082 4.392 1.567 1.465 0.4977 0.8062 -0.3198 Baa -0.0071 -3.797 -1.355 -1.267 0.9217 -0.1248 0.3673 3 H(1) Bbb -0.0050 -2.641 -0.942 -0.881 -0.3822 -0.1290 0.9150 Bcc 0.0121 6.438 2.297 2.148 0.0668 0.9838 0.1666 Baa -0.0070 -3.738 -1.334 -1.247 -0.4940 0.7881 -0.3672 4 H(1) Bbb -0.0051 -2.696 -0.962 -0.899 -0.4630 0.1190 0.8783 Bcc 0.0121 6.434 2.296 2.146 0.7359 0.6039 0.3061 Baa -0.3021 -40.542 -14.466 -13.523 0.7799 -0.6248 -0.0368 5 C(13) Bbb -0.2934 -39.366 -14.047 -13.131 0.5677 0.6815 0.4618 Bcc 0.5955 79.908 28.513 26.654 -0.2635 -0.3811 0.8862 Baa -0.1112 -59.308 -21.162 -19.783 -0.3809 0.9203 0.0893 6 H(1) Bbb -0.0994 -53.054 -18.931 -17.697 0.7014 0.2246 0.6765 Bcc 0.2106 112.362 40.093 37.480 -0.6025 -0.3203 0.7310 Baa -0.0272 -3.652 -1.303 -1.218 -0.0281 0.9737 0.2260 7 C(13) Bbb -0.0172 -2.304 -0.822 -0.768 0.9705 0.0807 -0.2273 Bcc 0.0444 5.956 2.125 1.987 0.2395 -0.2129 0.9473 Baa -0.0060 -3.193 -1.139 -1.065 0.8296 -0.5182 -0.2080 8 H(1) Bbb -0.0045 -2.401 -0.857 -0.801 0.3930 0.8065 -0.4417 Bcc 0.0105 5.594 1.996 1.866 0.3967 0.2847 0.8727 Baa -0.0246 -3.299 -1.177 -1.100 -0.0046 0.8981 0.4398 9 C(13) Bbb -0.0050 -0.665 -0.237 -0.222 0.7555 -0.2850 0.5899 Bcc 0.0295 3.964 1.415 1.322 -0.6552 -0.3350 0.6772 Baa -0.0063 -3.343 -1.193 -1.115 0.3991 0.5829 0.7078 10 H(1) Bbb -0.0032 -1.727 -0.616 -0.576 -0.6380 -0.3778 0.6709 Bcc 0.0095 5.070 1.809 1.691 -0.6585 0.7194 -0.2211 Baa -0.0030 -0.403 -0.144 -0.134 -0.1293 0.9181 0.3748 11 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.6833 0.3564 -0.6372 Bcc 0.0042 0.567 0.202 0.189 0.7186 -0.1737 0.6734 Baa -0.0027 -1.445 -0.516 -0.482 -0.3998 0.8996 0.1755 12 H(1) Bbb -0.0016 -0.853 -0.304 -0.284 -0.5636 -0.3923 0.7270 Bcc 0.0043 2.298 0.820 0.766 0.7229 0.1918 0.6638 Baa -0.0024 -1.289 -0.460 -0.430 -0.1512 0.7952 0.5872 13 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 -0.3767 -0.5956 0.7095 Bcc 0.0043 2.284 0.815 0.762 0.9139 -0.1139 0.3896 Baa -0.0021 -1.137 -0.406 -0.379 -0.0737 0.8925 0.4451 14 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 -0.5979 -0.3967 0.6965 Bcc 0.0034 1.832 0.654 0.611 0.7982 -0.2148 0.5629 Baa -0.2712 19.626 7.003 6.547 0.7724 -0.6274 0.0988 15 O(17) Bbb -0.2397 17.342 6.188 5.785 0.6256 0.7784 0.0519 Bcc 0.5109 -36.968 -13.191 -12.331 -0.1095 0.0218 0.9938 Baa -0.0322 2.329 0.831 0.777 0.5917 0.4606 0.6616 16 O(17) Bbb -0.0058 0.421 0.150 0.140 0.7488 -0.0101 -0.6627 Bcc 0.0380 -2.750 -0.981 -0.917 -0.2986 0.8875 -0.3509 Baa -0.0082 -4.355 -1.554 -1.453 0.6063 0.0553 0.7933 17 H(1) Bbb -0.0026 -1.388 -0.495 -0.463 0.7547 0.2746 -0.5959 Bcc 0.0108 5.743 2.049 1.916 -0.2508 0.9600 0.1248 Baa -0.0061 -3.266 -1.165 -1.090 0.7863 -0.1757 -0.5923 18 H(1) Bbb -0.0022 -1.191 -0.425 -0.397 0.4800 0.7774 0.4066 Bcc 0.0084 4.457 1.590 1.487 0.3890 -0.6040 0.6956 Baa -0.2702 19.554 6.977 6.523 0.4989 0.5095 0.7011 19 O(17) Bbb -0.1939 14.030 5.006 4.680 -0.2654 0.8599 -0.4361 Bcc 0.4641 -33.584 -11.984 -11.202 0.8250 -0.0315 -0.5642 Baa -0.9747 70.532 25.167 23.527 0.6139 -0.6113 0.4994 20 O(17) Bbb -0.9564 69.201 24.693 23.083 0.3427 0.7763 0.5290 Bcc 1.9311 -139.733 -49.860 -46.610 0.7111 0.1536 -0.6861 --------------------------------------------------------------------------------- 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 ----1761.3192 -8.4098 -5.0084 0.0006 0.0007 0.0008 Low frequencies --- 7.0768 39.2661 86.4959 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 76.6073869 100.8274285 9.8437781 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 -- -1761.3191 39.1427 86.4954 Red. masses -- 1.1309 3.6540 4.5966 Frc consts -- 2.0671 0.0033 0.0203 IR Inten -- 1144.3623 5.1530 8.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.16 -0.04 0.05 -0.06 0.08 -0.13 2 1 0.00 0.00 0.00 -0.17 0.03 0.08 -0.05 0.02 -0.16 3 1 0.00 0.00 0.00 -0.24 -0.13 0.05 -0.10 0.10 -0.22 4 1 0.01 0.00 0.00 -0.17 0.02 0.08 -0.08 0.17 -0.09 5 6 0.03 0.02 -0.06 -0.02 -0.10 -0.01 -0.01 0.04 -0.05 6 1 -0.66 -0.30 0.68 -0.01 -0.14 -0.02 -0.01 0.01 -0.06 7 6 0.00 0.00 0.01 0.00 -0.18 -0.03 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.01 -0.06 -0.30 0.12 -0.03 -0.09 0.02 9 6 0.00 -0.01 0.00 0.00 0.05 0.00 0.03 0.01 0.01 10 1 -0.01 0.00 0.00 0.12 0.10 -0.07 0.16 -0.04 0.11 11 6 0.00 0.00 0.00 -0.05 0.14 0.04 -0.06 0.23 0.09 12 1 0.00 0.00 0.00 -0.17 0.10 0.09 -0.20 0.30 -0.06 13 1 0.01 0.00 0.00 -0.03 0.27 0.06 -0.01 0.22 0.16 14 1 0.00 0.00 0.00 0.03 0.11 0.00 -0.06 0.35 0.21 15 8 -0.01 0.00 0.01 0.09 0.03 -0.04 0.01 0.03 0.03 16 8 0.00 0.00 0.00 0.24 -0.03 -0.09 0.05 -0.02 0.26 17 1 -0.01 0.00 0.00 0.45 -0.16 -0.10 -0.09 0.19 0.31 18 1 0.03 0.01 0.01 0.05 -0.28 -0.19 -0.03 -0.08 -0.11 19 8 -0.02 0.00 -0.02 -0.11 0.09 0.07 0.01 -0.09 -0.11 20 8 0.06 0.02 -0.01 -0.04 0.04 0.02 0.06 -0.24 -0.10 4 5 6 A A A Frequencies -- 179.9372 205.5208 215.6562 Red. masses -- 3.8484 1.0510 1.0963 Frc consts -- 0.0734 0.0262 0.0300 IR Inten -- 5.6936 0.0511 0.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.20 0.00 -0.02 0.03 -0.02 0.02 0.01 2 1 0.05 -0.19 -0.32 0.51 -0.27 0.13 0.00 0.02 0.01 3 1 0.03 0.21 -0.41 -0.13 0.17 -0.49 -0.04 0.01 -0.02 4 1 0.00 0.24 -0.15 -0.36 0.05 0.46 -0.03 0.03 0.03 5 6 -0.01 0.02 0.08 -0.01 0.00 -0.01 0.00 0.01 0.00 6 1 -0.05 0.12 0.10 0.00 0.00 -0.02 0.01 0.00 -0.01 7 6 0.03 -0.07 0.03 0.00 0.01 -0.02 0.01 0.00 0.00 8 1 0.05 -0.11 0.08 -0.01 0.01 -0.02 0.00 -0.01 0.00 9 6 0.02 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 10 1 0.06 -0.04 0.04 0.00 0.00 0.00 0.03 0.02 -0.01 11 6 0.01 0.06 0.01 -0.02 -0.01 0.02 0.02 -0.01 0.00 12 1 -0.05 0.09 -0.05 -0.02 -0.01 0.02 -0.16 -0.28 0.46 13 1 0.01 0.06 0.02 0.00 -0.02 0.05 -0.07 0.52 -0.09 14 1 0.04 0.11 0.06 -0.05 -0.01 0.03 0.32 -0.33 -0.40 15 8 0.02 -0.04 0.28 -0.01 0.00 -0.01 0.00 0.00 0.01 16 8 0.00 0.06 -0.22 0.00 0.00 0.00 -0.03 0.02 0.00 17 1 -0.33 -0.15 -0.35 0.03 0.00 0.00 -0.09 0.04 -0.01 18 1 0.03 -0.11 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 19 8 0.00 -0.05 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 20 8 -0.06 -0.03 0.06 0.01 0.01 0.00 0.03 -0.05 -0.01 7 8 9 A A A Frequencies -- 232.7292 256.8590 289.5878 Red. masses -- 2.7530 3.1163 2.0172 Frc consts -- 0.0879 0.1211 0.0997 IR Inten -- 10.3524 1.2440 52.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.02 -0.13 0.14 -0.07 0.02 0.05 -0.02 0.02 2 1 0.22 -0.24 -0.22 0.09 -0.04 0.02 0.08 -0.01 0.03 3 1 0.28 0.17 -0.24 0.28 -0.01 0.18 0.09 0.00 0.05 4 1 0.16 -0.02 -0.13 0.20 -0.25 -0.09 0.05 -0.09 0.01 5 6 0.00 0.02 0.05 -0.02 0.01 -0.01 0.01 0.01 -0.03 6 1 -0.06 -0.05 0.07 -0.06 0.07 0.01 0.01 0.00 -0.08 7 6 -0.05 0.06 0.12 -0.03 0.08 -0.06 -0.01 0.01 -0.03 8 1 -0.06 0.10 0.07 0.01 0.15 -0.15 -0.02 -0.04 0.03 9 6 -0.08 0.02 0.07 -0.05 -0.03 -0.06 -0.03 0.08 -0.02 10 1 -0.16 0.01 0.07 -0.02 -0.07 0.01 -0.04 0.13 -0.10 11 6 0.01 -0.01 -0.08 -0.19 -0.01 0.14 -0.03 -0.09 0.03 12 1 0.09 -0.04 -0.02 -0.41 -0.14 0.33 0.10 -0.08 0.03 13 1 -0.08 0.02 -0.21 -0.08 0.24 0.30 0.02 -0.26 0.09 14 1 0.13 -0.06 -0.14 -0.21 -0.15 0.00 -0.23 -0.11 0.04 15 8 0.00 0.06 -0.08 0.01 0.01 0.08 0.03 0.01 0.04 16 8 0.10 0.00 0.03 0.14 -0.03 0.00 0.08 0.00 -0.01 17 1 0.53 -0.11 0.07 0.05 -0.04 -0.02 -0.77 0.31 -0.06 18 1 -0.06 0.09 0.16 -0.02 0.14 0.05 0.01 -0.03 -0.08 19 8 -0.13 0.00 0.05 0.06 -0.06 -0.12 -0.11 0.12 0.04 20 8 -0.07 -0.09 0.02 -0.09 0.10 -0.04 0.05 -0.10 -0.04 10 11 12 A A A Frequencies -- 312.7334 339.7358 400.5126 Red. masses -- 1.8010 3.0182 3.3222 Frc consts -- 0.1038 0.2052 0.3140 IR Inten -- 67.0494 3.2985 3.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.16 0.00 -0.06 0.05 -0.06 0.05 2 1 -0.03 0.04 0.00 -0.23 0.00 -0.09 0.18 0.02 0.15 3 1 0.01 0.01 0.04 -0.28 -0.09 -0.13 0.20 0.01 0.18 4 1 0.03 0.01 -0.02 -0.15 0.18 -0.04 0.01 -0.38 0.04 5 6 0.00 0.02 0.01 -0.05 -0.06 -0.01 -0.12 0.06 -0.10 6 1 0.00 -0.01 -0.04 0.02 -0.03 -0.01 0.06 0.16 -0.21 7 6 0.03 0.01 -0.05 -0.04 0.21 0.02 -0.14 -0.03 -0.07 8 1 0.03 -0.03 0.00 -0.15 0.42 -0.24 -0.14 -0.08 0.00 9 6 0.02 0.07 -0.05 -0.02 0.10 0.05 -0.08 -0.06 0.04 10 1 0.03 0.10 -0.10 -0.10 0.06 0.10 -0.08 -0.04 0.01 11 6 -0.03 -0.07 0.06 0.05 -0.02 -0.01 -0.02 0.06 -0.13 12 1 0.04 -0.09 0.10 0.20 -0.03 0.03 -0.03 0.11 -0.22 13 1 0.06 -0.17 0.18 0.00 -0.08 -0.09 -0.16 0.12 -0.32 14 1 -0.22 -0.12 0.05 0.04 -0.06 -0.05 0.23 0.15 -0.08 15 8 0.01 -0.02 0.09 -0.03 -0.09 0.07 -0.06 0.01 0.15 16 8 -0.08 0.03 -0.01 0.12 -0.15 -0.02 0.04 0.01 -0.01 17 1 0.78 -0.38 0.01 0.02 -0.18 -0.04 0.18 -0.17 -0.04 18 1 0.06 -0.02 -0.10 0.02 0.39 0.29 -0.26 -0.07 -0.14 19 8 -0.04 0.09 -0.03 0.06 0.05 -0.03 0.04 -0.01 0.10 20 8 0.04 -0.08 -0.05 0.05 -0.01 0.00 0.20 0.02 -0.05 13 14 15 A A A Frequencies -- 443.8507 485.8291 542.1443 Red. masses -- 3.2684 3.3764 3.5548 Frc consts -- 0.3794 0.4695 0.6156 IR Inten -- 0.7065 10.4140 1.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 0.10 0.04 0.04 0.11 0.03 2 1 -0.03 0.17 0.04 -0.02 0.10 0.02 0.16 0.34 0.19 3 1 -0.18 -0.07 -0.05 -0.08 0.03 -0.03 -0.01 0.00 0.11 4 1 -0.04 0.23 0.08 0.02 0.26 0.07 -0.06 -0.05 0.11 5 6 0.16 -0.02 -0.05 0.09 0.01 0.10 0.03 0.11 -0.19 6 1 0.07 -0.05 -0.17 0.13 0.01 0.01 -0.10 0.14 -0.19 7 6 0.05 0.06 0.02 -0.03 -0.06 0.22 -0.05 0.00 -0.03 8 1 0.12 0.34 -0.33 -0.10 -0.33 0.54 -0.16 -0.10 0.09 9 6 -0.05 -0.15 -0.02 -0.15 0.10 0.06 0.04 0.01 0.16 10 1 -0.06 -0.12 -0.06 -0.27 0.03 0.14 0.13 -0.06 0.27 11 6 -0.12 0.02 -0.03 -0.11 -0.01 -0.04 0.19 -0.01 0.12 12 1 -0.33 0.04 -0.11 0.01 -0.03 0.02 0.39 -0.03 0.19 13 1 -0.09 0.15 0.01 -0.16 -0.04 -0.12 0.13 -0.11 0.02 14 1 -0.01 0.10 0.05 -0.10 -0.06 -0.10 0.19 -0.07 0.06 15 8 0.16 -0.08 0.02 0.04 -0.07 -0.01 0.02 -0.06 0.03 16 8 -0.05 0.01 0.00 -0.01 -0.07 -0.02 0.01 -0.08 -0.02 17 1 0.01 -0.01 0.01 -0.06 -0.05 -0.02 0.04 -0.11 -0.02 18 1 -0.07 0.29 0.38 0.09 -0.30 -0.16 -0.27 -0.09 -0.17 19 8 -0.15 -0.04 0.13 0.07 -0.01 -0.11 -0.11 -0.08 -0.02 20 8 0.05 0.05 -0.10 0.07 0.07 -0.16 -0.14 0.06 -0.10 16 17 18 A A A Frequencies -- 548.2508 628.5228 854.3957 Red. masses -- 4.8598 5.4545 2.4763 Frc consts -- 0.8606 1.2695 1.0651 IR Inten -- 4.8632 4.9593 1.1455 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.27 0.08 -0.04 -0.05 0.01 -0.04 -0.10 -0.03 2 1 0.09 0.34 0.11 -0.14 -0.35 -0.18 -0.10 -0.07 -0.04 3 1 0.04 0.23 0.09 0.10 0.14 -0.07 -0.13 -0.18 -0.07 4 1 0.06 0.29 0.11 0.07 0.01 -0.11 -0.04 -0.01 -0.01 5 6 -0.01 0.17 0.05 -0.12 -0.01 0.21 0.02 0.04 -0.03 6 1 -0.04 0.19 0.11 0.05 -0.04 -0.10 -0.02 0.03 -0.11 7 6 0.08 0.02 -0.05 0.09 -0.04 0.11 0.17 0.18 -0.05 8 1 0.33 -0.05 0.03 0.31 0.09 -0.04 0.22 -0.20 0.41 9 6 0.04 -0.08 -0.12 0.12 -0.11 -0.05 -0.01 0.06 0.02 10 1 0.04 -0.01 -0.22 0.20 -0.09 -0.07 -0.06 -0.08 0.21 11 6 -0.07 0.01 -0.04 0.14 0.00 0.10 -0.05 0.02 -0.03 12 1 -0.29 0.02 -0.11 -0.02 -0.01 0.08 0.04 -0.03 0.07 13 1 0.01 0.12 0.08 0.26 0.08 0.25 -0.04 -0.06 -0.01 14 1 -0.06 0.07 0.02 0.09 0.03 0.14 -0.20 -0.09 -0.13 15 8 -0.18 -0.05 -0.07 -0.22 0.08 0.00 -0.04 0.00 0.01 16 8 0.07 -0.25 -0.06 0.05 -0.02 -0.01 0.01 0.01 0.00 17 1 0.02 -0.21 -0.05 -0.09 0.00 -0.02 0.01 -0.01 0.00 18 1 -0.03 -0.04 -0.14 0.07 0.07 0.28 0.27 -0.14 -0.56 19 8 -0.01 0.02 0.07 -0.13 -0.01 0.03 -0.06 -0.14 0.08 20 8 0.02 -0.07 0.12 0.10 0.12 -0.31 0.03 0.03 0.01 19 20 21 A A A Frequencies -- 869.3537 905.6800 931.2333 Red. masses -- 2.1415 1.6746 2.0989 Frc consts -- 0.9536 0.8093 1.0724 IR Inten -- 2.2442 5.9702 8.1007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.09 -0.03 -0.01 0.05 0.04 -0.01 -0.01 2 1 0.11 0.28 0.15 -0.12 -0.28 -0.14 -0.03 0.13 0.03 3 1 -0.19 -0.33 0.04 0.09 0.17 -0.07 -0.14 -0.19 -0.03 4 1 -0.20 -0.24 0.09 0.11 0.09 -0.09 -0.01 0.13 0.07 5 6 0.03 0.06 -0.12 -0.03 0.02 0.04 0.04 -0.02 0.00 6 1 0.03 0.18 -0.03 -0.04 -0.12 0.01 -0.04 0.07 0.03 7 6 0.05 0.03 0.19 -0.03 0.11 -0.06 0.13 -0.05 -0.08 8 1 0.08 -0.04 0.27 0.01 -0.14 0.24 0.19 0.02 -0.17 9 6 0.03 -0.07 -0.02 -0.03 -0.07 0.01 -0.06 -0.04 0.13 10 1 -0.23 0.00 -0.15 -0.27 -0.03 -0.08 0.07 0.02 0.07 11 6 0.03 -0.05 -0.02 0.06 -0.07 0.06 -0.08 -0.05 0.08 12 1 -0.39 -0.01 -0.14 -0.25 0.06 -0.21 0.16 0.10 -0.14 13 1 0.18 0.20 0.20 0.00 0.20 -0.01 -0.45 -0.05 -0.44 14 1 0.06 0.13 0.17 0.40 0.20 0.28 0.45 0.08 0.11 15 8 -0.06 -0.01 0.02 0.09 0.00 -0.01 -0.10 0.00 0.00 16 8 0.02 0.03 0.00 -0.02 -0.03 0.00 0.03 0.04 0.01 17 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 -0.01 18 1 -0.09 -0.04 0.08 -0.09 -0.09 -0.38 0.24 0.03 0.05 19 8 0.02 0.08 -0.04 0.01 0.06 -0.02 0.03 0.08 -0.02 20 8 -0.03 -0.03 0.01 -0.02 -0.01 -0.01 -0.04 -0.02 -0.04 22 23 24 A A A Frequencies -- 954.2171 1028.6016 1043.8411 Red. masses -- 2.1111 3.5020 1.7693 Frc consts -- 1.1326 2.1831 1.1359 IR Inten -- 14.3349 0.8215 2.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.03 0.08 -0.14 -0.03 0.02 0.05 -0.06 2 1 -0.18 0.17 -0.02 -0.19 0.09 -0.02 0.19 0.28 0.14 3 1 -0.33 -0.37 -0.16 -0.37 -0.52 -0.15 0.01 -0.08 0.13 4 1 0.12 0.60 0.15 0.00 0.29 0.13 -0.12 -0.16 0.07 5 6 0.08 -0.09 0.04 0.05 0.05 0.03 0.00 -0.08 0.03 6 1 0.05 -0.07 -0.01 -0.01 0.14 0.03 0.02 0.05 0.02 7 6 -0.13 0.03 -0.06 -0.06 0.00 0.00 0.02 -0.03 -0.04 8 1 -0.23 -0.05 0.03 0.14 -0.01 0.02 -0.23 0.04 -0.13 9 6 0.00 0.00 -0.06 0.03 -0.03 0.00 -0.10 0.07 -0.04 10 1 -0.10 -0.01 -0.05 0.20 0.00 -0.01 -0.41 0.04 -0.05 11 6 0.06 0.00 0.00 -0.03 0.02 0.00 0.08 -0.03 0.04 12 1 -0.07 -0.01 0.00 0.13 0.00 0.05 -0.12 0.02 -0.07 13 1 0.15 0.07 0.13 -0.07 -0.09 -0.07 0.12 0.15 0.11 14 1 0.00 0.03 0.05 -0.05 -0.06 -0.09 0.18 0.12 0.18 15 8 -0.11 -0.05 0.01 0.07 0.27 0.06 0.01 0.09 0.02 16 8 0.05 0.10 0.02 -0.10 -0.21 -0.04 -0.03 -0.05 -0.01 17 1 0.01 0.00 -0.02 0.01 0.02 0.06 0.01 0.02 0.02 18 1 -0.12 -0.05 -0.18 -0.34 -0.01 -0.01 0.59 0.02 0.02 19 8 -0.02 -0.02 0.00 0.02 0.03 0.00 -0.03 -0.07 0.01 20 8 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.01 0.01 25 26 27 A A A Frequencies -- 1078.1066 1095.6728 1133.5928 Red. masses -- 5.2820 2.4499 2.1110 Frc consts -- 3.6172 1.7328 1.5983 IR Inten -- 8.0249 15.8419 21.5891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.03 0.02 0.03 0.10 0.01 0.06 -0.09 2 1 -0.01 -0.02 -0.02 -0.18 -0.31 -0.15 0.26 0.32 0.16 3 1 0.06 0.11 -0.02 0.06 0.21 -0.13 0.05 -0.05 0.18 4 1 0.08 0.11 -0.03 0.22 0.26 -0.09 -0.17 -0.23 0.07 5 6 0.01 -0.06 -0.05 0.02 -0.06 -0.14 -0.02 -0.10 0.10 6 1 -0.25 -0.27 0.14 0.11 -0.06 -0.25 0.10 -0.29 0.07 7 6 0.04 -0.01 -0.03 0.09 -0.05 0.00 -0.05 0.08 -0.02 8 1 -0.34 0.02 -0.06 -0.33 0.02 -0.08 -0.32 -0.07 0.17 9 6 0.04 0.08 0.05 0.05 0.00 0.16 0.19 -0.03 0.06 10 1 -0.11 0.04 0.08 -0.12 -0.05 0.22 0.36 -0.12 0.24 11 6 0.00 -0.02 -0.12 -0.01 -0.05 -0.10 -0.08 -0.06 -0.04 12 1 -0.40 -0.07 -0.09 -0.39 -0.08 -0.09 -0.20 0.00 -0.17 13 1 0.21 0.12 0.20 0.15 0.09 0.15 -0.15 0.00 -0.13 14 1 -0.30 0.03 -0.01 -0.20 0.04 0.03 0.00 -0.01 -0.02 15 8 -0.03 0.05 0.02 -0.06 0.08 0.04 0.00 0.02 0.00 16 8 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 17 1 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 18 1 0.13 0.00 -0.03 0.10 0.01 0.10 0.01 -0.03 -0.18 19 8 0.25 0.03 0.29 -0.06 0.02 -0.10 -0.04 0.02 -0.02 20 8 -0.22 -0.08 -0.23 0.04 0.02 0.07 0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1178.7356 1193.3484 1230.6488 Red. masses -- 2.3098 1.9196 1.4387 Frc consts -- 1.8908 1.6107 1.2838 IR Inten -- 42.5583 23.1893 12.3172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.03 -0.06 0.02 -0.04 0.01 0.03 2 1 0.04 0.13 0.06 -0.10 -0.14 -0.05 0.02 -0.14 -0.02 3 1 -0.06 -0.15 0.07 -0.05 -0.05 -0.03 0.06 0.12 0.01 4 1 -0.12 -0.10 0.07 0.00 -0.03 -0.02 0.06 -0.04 -0.08 5 6 -0.02 0.04 0.15 0.05 0.11 0.06 0.08 -0.05 -0.02 6 1 -0.12 0.40 0.21 -0.17 0.65 0.12 -0.14 0.65 0.09 7 6 0.03 -0.02 -0.13 -0.03 -0.05 -0.02 -0.03 0.04 0.02 8 1 0.10 -0.02 -0.14 -0.22 0.05 -0.13 -0.43 -0.01 0.07 9 6 -0.07 -0.08 0.17 0.09 0.16 0.01 0.03 -0.11 -0.05 10 1 -0.22 -0.15 0.26 0.17 0.18 0.00 -0.07 -0.20 0.05 11 6 0.06 0.04 -0.09 -0.03 -0.11 -0.01 -0.02 0.05 0.03 12 1 -0.16 -0.12 0.17 -0.28 0.03 -0.28 0.19 0.02 0.10 13 1 0.31 -0.02 0.28 -0.10 0.18 -0.10 -0.05 -0.15 -0.04 14 1 -0.37 -0.02 -0.07 0.14 0.10 0.16 0.01 -0.08 -0.12 15 8 0.03 -0.04 -0.04 0.01 -0.04 -0.03 -0.02 0.01 0.00 16 8 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.04 0.00 0.03 0.02 0.00 0.05 0.06 0.02 18 1 -0.14 0.03 -0.04 -0.11 0.03 0.10 0.33 -0.04 -0.10 19 8 0.00 0.07 -0.03 -0.03 -0.07 0.01 0.00 0.04 0.01 20 8 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 31 32 33 A A A Frequencies -- 1252.8898 1301.7535 1327.0405 Red. masses -- 1.9995 1.7943 1.5769 Frc consts -- 1.8492 1.7914 1.6362 IR Inten -- 28.0935 35.1019 30.6109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.02 -0.03 -0.04 0.00 -0.04 0.02 0.01 2 1 0.17 -0.19 0.00 -0.04 -0.17 -0.07 0.16 -0.03 0.06 3 1 0.08 0.08 0.13 -0.10 -0.09 -0.04 0.11 0.14 0.07 4 1 -0.05 -0.35 -0.13 -0.01 -0.17 -0.06 0.05 -0.01 -0.10 5 6 0.24 -0.01 0.06 0.12 0.18 0.02 0.09 -0.12 -0.03 6 1 0.14 -0.25 -0.02 0.22 -0.41 -0.08 -0.03 0.27 0.02 7 6 0.05 -0.01 -0.05 -0.13 -0.03 -0.02 -0.10 0.04 0.00 8 1 -0.20 0.01 -0.08 0.03 0.06 -0.13 0.69 -0.01 0.05 9 6 -0.03 0.02 -0.01 0.00 -0.03 0.00 -0.07 0.02 0.04 10 1 -0.27 0.05 -0.11 0.14 -0.17 0.24 0.47 0.12 -0.01 11 6 0.01 0.02 0.02 0.01 -0.01 -0.02 0.02 -0.03 -0.04 12 1 0.07 0.01 0.03 -0.04 -0.03 0.01 -0.09 -0.05 -0.01 13 1 -0.02 -0.01 -0.02 0.06 0.00 0.06 0.11 0.11 0.10 14 1 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.09 0.10 15 8 -0.09 0.04 0.02 -0.02 -0.01 0.00 -0.03 0.03 0.02 16 8 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 17 1 -0.02 -0.08 -0.02 -0.05 -0.14 -0.05 0.04 0.05 0.02 18 1 -0.67 -0.03 -0.07 0.67 0.00 0.00 0.09 -0.02 -0.10 19 8 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1369.2517 1388.0792 1416.2245 Red. masses -- 1.2887 1.3159 1.2961 Frc consts -- 1.4236 1.4938 1.5316 IR Inten -- 13.0760 15.2238 4.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.14 0.02 2 1 -0.01 0.02 0.01 -0.05 -0.02 -0.04 -0.11 -0.45 -0.32 3 1 0.01 0.02 -0.01 -0.03 -0.04 0.00 -0.42 -0.41 0.05 4 1 0.01 0.02 0.00 -0.04 -0.04 0.04 -0.07 -0.50 0.05 5 6 -0.01 -0.02 -0.01 -0.01 0.03 0.02 -0.03 -0.04 -0.01 6 1 -0.02 0.01 0.02 0.00 -0.06 -0.01 -0.05 0.04 0.00 7 6 0.04 -0.02 0.02 0.07 0.03 0.01 0.00 0.00 0.01 8 1 0.00 0.03 -0.04 -0.51 -0.01 0.07 0.09 0.01 0.00 9 6 -0.06 0.05 -0.11 -0.13 -0.04 0.00 0.01 0.01 0.00 10 1 0.15 -0.49 0.75 0.69 0.20 -0.22 -0.01 0.00 0.01 11 6 0.00 -0.04 0.00 0.01 -0.01 -0.04 -0.01 0.00 0.00 12 1 0.09 0.00 -0.05 0.06 -0.10 0.13 0.02 0.00 0.00 13 1 0.07 0.13 0.10 0.14 0.02 0.16 0.01 0.02 0.01 14 1 0.15 0.07 0.10 0.10 0.14 0.13 0.01 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.06 0.16 0.05 18 1 -0.24 -0.03 0.01 -0.01 0.00 -0.03 -0.01 -0.02 -0.03 19 8 0.00 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1423.9022 1442.9430 1458.6930 Red. masses -- 1.3609 1.1318 1.0862 Frc consts -- 1.6257 1.3885 1.3617 IR Inten -- 16.3338 52.5195 4.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 2 1 -0.01 -0.02 -0.02 0.04 0.03 0.04 0.11 -0.11 -0.01 3 1 -0.02 -0.01 -0.01 0.07 0.03 0.05 -0.01 -0.07 0.11 4 1 0.00 -0.03 0.00 -0.01 0.09 0.01 0.02 0.07 -0.02 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.00 0.00 6 1 0.01 0.00 0.00 0.03 -0.12 -0.04 -0.06 -0.01 -0.08 7 6 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.08 8 1 -0.08 -0.01 0.03 -0.02 0.01 -0.02 -0.01 -0.45 0.50 9 6 -0.07 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 0.23 -0.04 0.07 -0.01 -0.01 0.01 0.01 -0.03 0.04 11 6 0.14 0.01 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.47 0.13 -0.25 -0.01 0.00 0.00 0.01 0.04 -0.06 13 1 -0.25 0.00 -0.44 -0.01 -0.01 -0.01 0.04 -0.02 0.07 14 1 -0.49 -0.29 -0.14 0.00 0.00 0.00 0.07 -0.05 -0.06 15 8 0.00 0.00 0.00 -0.02 -0.04 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.02 -0.06 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.34 0.87 0.29 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.02 -0.01 0.00 0.03 0.38 0.56 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1483.9271 1491.6396 1498.4123 Red. masses -- 1.0491 1.0433 1.0608 Frc consts -- 1.3612 1.3677 1.4033 IR Inten -- 3.0300 5.1396 1.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.01 0.00 0.00 -0.04 0.01 0.02 2 1 0.21 -0.38 -0.12 0.07 -0.01 0.03 0.57 -0.10 0.22 3 1 0.19 -0.21 0.64 -0.04 -0.03 -0.01 -0.30 -0.25 -0.03 4 1 -0.17 0.43 0.23 0.06 0.02 -0.06 0.42 0.14 -0.47 5 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.04 0.01 0.01 6 1 -0.05 0.01 -0.05 0.00 0.00 0.00 0.02 -0.01 0.04 7 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 0.01 8 1 -0.01 0.08 -0.09 -0.02 -0.06 0.07 -0.05 0.06 -0.07 9 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 -0.08 -0.04 0.00 0.02 0.01 -0.01 11 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.14 -0.24 0.42 -0.04 0.02 -0.03 13 1 -0.01 0.00 -0.02 -0.23 0.24 -0.35 0.02 -0.05 0.03 14 1 -0.01 0.01 0.01 -0.37 0.36 0.45 0.05 -0.03 -0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.07 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 0.02 -0.07 -0.09 0.02 0.05 0.08 -0.02 -0.05 -0.06 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 -- 1507.6532 1595.2355 3040.6640 Red. masses -- 1.0516 1.0609 1.0842 Frc consts -- 1.4083 1.5907 5.9061 IR Inten -- 6.6731 11.6386 22.2589 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 0.00 0.00 0.00 2 1 0.02 0.00 0.01 -0.02 -0.06 -0.03 0.00 0.01 -0.01 3 1 -0.01 -0.01 0.00 0.02 0.00 0.04 0.00 0.00 0.00 4 1 0.01 0.01 -0.02 -0.02 0.04 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.71 0.08 0.69 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.02 -0.01 8 1 -0.05 0.01 -0.01 0.00 -0.04 0.04 0.00 0.00 -0.01 9 6 0.00 -0.03 0.02 -0.01 0.00 0.00 0.01 -0.07 -0.05 10 1 0.00 0.03 -0.07 0.00 0.01 -0.01 -0.10 0.81 0.53 11 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.50 0.22 -0.35 0.00 0.00 0.00 0.01 -0.07 -0.04 13 1 0.04 0.65 0.12 0.01 -0.01 0.01 0.03 0.00 -0.02 14 1 -0.31 -0.16 -0.07 0.01 0.00 0.00 0.00 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 18 1 0.04 -0.01 -0.02 -0.02 0.04 0.03 0.01 -0.18 0.11 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3045.3747 3052.7112 3059.8975 Red. masses -- 1.0400 1.0641 1.0362 Frc consts -- 5.6831 5.8425 5.7162 IR Inten -- 12.7091 19.0659 15.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.28 -0.31 0.65 0.05 0.05 -0.11 -0.01 -0.01 0.01 3 1 0.30 -0.27 -0.18 -0.05 0.04 0.03 0.01 -0.01 0.00 4 1 -0.31 0.06 -0.28 0.06 -0.01 0.05 -0.01 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 0.00 -0.04 0.06 0.00 0.01 -0.01 8 1 0.00 -0.05 -0.04 0.00 -0.30 -0.23 0.00 0.05 0.04 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.04 0.02 -0.02 0.15 0.10 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.03 12 1 0.00 0.00 0.00 -0.01 0.06 0.03 -0.06 0.55 0.30 13 1 0.00 0.00 0.00 0.07 0.00 -0.05 0.41 0.01 -0.31 14 1 0.00 0.00 0.00 0.01 -0.08 0.07 0.06 -0.41 0.38 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.12 -0.07 -0.01 0.75 -0.46 0.00 -0.12 0.07 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 -- 3122.0686 3135.7288 3139.6496 Red. masses -- 1.0966 1.1009 1.0996 Frc consts -- 6.2975 6.3778 6.3861 IR Inten -- 8.9992 5.6102 13.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.22 -0.25 0.50 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.43 0.41 0.24 0.00 0.00 0.00 0.01 -0.01 -0.01 4 1 0.36 -0.06 0.29 0.01 0.00 0.01 0.03 0.00 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.07 -0.03 8 1 0.00 -0.01 -0.01 0.00 0.45 0.36 0.00 0.55 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.09 0.06 11 6 0.00 0.00 0.00 -0.02 0.07 0.00 0.01 -0.06 0.01 12 1 0.00 0.00 0.00 0.05 -0.49 -0.28 -0.03 0.34 0.20 13 1 0.00 0.00 0.00 0.10 0.02 -0.07 0.03 -0.01 -0.02 14 1 0.00 0.00 0.00 0.06 -0.38 0.36 -0.06 0.34 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 0.17 -0.11 0.00 0.24 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.2764 3150.1129 3765.5169 Red. masses -- 1.1029 1.1028 1.0683 Frc consts -- 6.4367 6.4476 8.9247 IR Inten -- 14.0589 9.9088 27.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 0.04 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 -0.02 0.05 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.41 -0.39 -0.25 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.58 -0.09 0.51 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.08 -0.07 0.00 -0.03 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.28 -0.14 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.68 0.02 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.30 -0.27 0.00 -0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.30 0.94 18 1 0.00 -0.03 0.02 0.00 -0.02 0.02 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 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 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 -- 835.040871596.822041680.19752 X 0.99855 0.02302 0.04869 Y -0.02338 0.99970 0.00696 Z -0.04851 -0.00808 0.99879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10372 0.05424 0.05155 Rotational constants (GHZ): 2.16126 1.13021 1.07412 1 imaginary frequencies ignored. Zero-point vibrational energy 420616.5 (Joules/Mol) 100.52975 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.32 124.45 258.89 295.70 310.28 (Kelvin) 334.85 369.56 416.65 449.95 488.80 576.25 638.60 699.00 780.02 788.81 904.30 1229.28 1250.80 1303.07 1339.84 1372.90 1479.93 1501.85 1551.15 1576.43 1630.99 1695.94 1716.96 1770.63 1802.63 1872.93 1909.31 1970.05 1997.13 2037.63 2048.68 2076.07 2098.73 2135.04 2146.13 2155.88 2169.17 2295.19 4374.83 4381.61 4392.17 4402.50 4491.95 4511.61 4517.25 4528.22 4532.30 5417.73 Zero-point correction= 0.160204 (Hartree/Particle) Thermal correction to Energy= 0.170437 Thermal correction to Enthalpy= 0.171381 Thermal correction to Gibbs Free Energy= 0.124056 Sum of electronic and zero-point Energies= -497.668746 Sum of electronic and thermal Energies= -497.658513 Sum of electronic and thermal Enthalpies= -497.657568 Sum of electronic and thermal Free Energies= -497.704894 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.951 37.331 99.605 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.195 Vibrational 105.174 31.370 28.418 Vibration 1 0.594 1.981 5.302 Vibration 2 0.601 1.959 3.738 Vibration 3 0.629 1.867 2.329 Vibration 4 0.640 1.832 2.083 Vibration 5 0.645 1.817 1.995 Vibration 6 0.653 1.791 1.858 Vibration 7 0.666 1.751 1.683 Vibration 8 0.686 1.693 1.476 Vibration 9 0.701 1.649 1.348 Vibration 10 0.720 1.596 1.213 Vibration 11 0.766 1.469 0.961 Vibration 12 0.803 1.374 0.815 Vibration 13 0.842 1.281 0.695 Vibration 14 0.897 1.157 0.561 Vibration 15 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.867655D-57 -57.061653 -131.389312 Total V=0 0.423716D+17 16.627075 38.285254 Vib (Bot) 0.131231D-70 -70.881965 -163.211755 Vib (Bot) 1 0.528622D+01 0.723145 1.665104 Vib (Bot) 2 0.237849D+01 0.376301 0.866464 Vib (Bot) 3 0.111625D+01 0.047762 0.109976 Vib (Bot) 4 0.968123D+00 -0.014069 -0.032396 Vib (Bot) 5 0.918873D+00 -0.036744 -0.084607 Vib (Bot) 6 0.845283D+00 -0.072998 -0.168084 Vib (Bot) 7 0.757343D+00 -0.120708 -0.277939 Vib (Bot) 8 0.660512D+00 -0.180119 -0.414740 Vib (Bot) 9 0.603684D+00 -0.219191 -0.504705 Vib (Bot) 10 0.546648D+00 -0.262292 -0.603949 Vib (Bot) 11 0.444854D+00 -0.351783 -0.810010 Vib (Bot) 12 0.388284D+00 -0.410850 -0.946018 Vib (Bot) 13 0.342525D+00 -0.465308 -1.071412 Vib (Bot) 14 0.291645D+00 -0.535146 -1.232219 Vib (Bot) 15 0.286723D+00 -0.542538 -1.249240 Vib (V=0) 0.640859D+03 2.806763 6.462810 Vib (V=0) 1 0.580982D+01 0.764162 1.759549 Vib (V=0) 2 0.293047D+01 0.466938 1.075164 Vib (V=0) 3 0.172312D+01 0.236315 0.544135 Vib (V=0) 4 0.158962D+01 0.201292 0.463492 Vib (V=0) 5 0.154610D+01 0.189238 0.435737 Vib (V=0) 6 0.148209D+01 0.170875 0.393454 Vib (V=0) 7 0.140751D+01 0.148450 0.341820 Vib (V=0) 8 0.132842D+01 0.123335 0.283989 Vib (V=0) 9 0.128386D+01 0.108517 0.249870 Vib (V=0) 10 0.124083D+01 0.093711 0.215778 Vib (V=0) 11 0.116925D+01 0.067907 0.156362 Vib (V=0) 12 0.113306D+01 0.054253 0.124922 Vib (V=0) 13 0.110607D+01 0.043783 0.100815 Vib (V=0) 14 0.107884D+01 0.032957 0.075887 Vib (V=0) 15 0.107638D+01 0.031964 0.073600 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.535807D+06 5.729009 13.191530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000191 -0.000000087 -0.000000629 2 1 0.000001053 -0.000000692 0.000001179 3 1 0.000000026 0.000000014 -0.000000724 4 1 -0.000000751 0.000000230 0.000001422 5 6 -0.000004559 0.000000423 -0.000000280 6 1 -0.000000398 0.000004540 0.000001787 7 6 0.000001065 -0.000000598 0.000000056 8 1 0.000001420 0.000000355 -0.000000435 9 6 -0.000000240 -0.000000249 -0.000001672 10 1 -0.000000539 0.000000138 -0.000001685 11 6 0.000000526 -0.000000755 -0.000000706 12 1 0.000000327 0.000000015 -0.000000666 13 1 -0.000000074 0.000000439 -0.000001701 14 1 0.000000949 -0.000000158 -0.000001421 15 8 0.000003850 -0.000011821 0.000000370 16 8 0.000003952 0.000007409 -0.000001017 17 1 -0.000002096 -0.000000178 0.000001371 18 1 0.000000185 0.000000682 0.000000394 19 8 0.000002639 0.000004344 0.000005017 20 8 -0.000007145 -0.000004052 -0.000000658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011821 RMS 0.000002651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009525 RMS 0.000003065 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 --- -0.14008 0.00105 0.00226 0.00302 0.00663 Eigenvalues --- 0.01204 0.02796 0.02849 0.03660 0.03808 Eigenvalues --- 0.04069 0.04383 0.04502 0.04548 0.05593 Eigenvalues --- 0.05713 0.05918 0.07265 0.07483 0.10610 Eigenvalues --- 0.11867 0.12394 0.12567 0.13185 0.14357 Eigenvalues --- 0.14874 0.15382 0.17967 0.18763 0.19813 Eigenvalues --- 0.20813 0.23102 0.25407 0.26508 0.28458 Eigenvalues --- 0.29596 0.30772 0.31487 0.32536 0.33380 Eigenvalues --- 0.33581 0.34195 0.34232 0.34405 0.34520 Eigenvalues --- 0.34739 0.34992 0.35044 0.35887 0.45948 Eigenvalues --- 0.50862 0.68628 0.96720 2.09536 Eigenvectors required to have negative eigenvalues: R7 R19 D14 R6 D10 1 0.94795 -0.18056 -0.09602 0.09446 0.06610 D11 D6 D3 D9 A18 1 0.05887 -0.05331 0.05290 -0.05183 -0.05088 Angle between quadratic step and forces= 83.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035162 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.05639 0.00000 0.00000 0.00000 0.00000 2.05640 R4 2.84010 0.00000 0.00000 0.00000 0.00000 2.84010 R5 2.86620 0.00000 0.00000 0.00001 0.00001 2.86621 R6 2.62324 0.00001 0.00000 0.00002 0.00002 2.62326 R7 2.32532 0.00000 0.00000 0.00003 0.00003 2.32535 R8 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 R9 2.90572 0.00001 0.00000 0.00002 0.00002 2.90574 R10 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R11 2.06768 0.00000 0.00000 0.00000 0.00000 2.06767 R12 2.85670 0.00000 0.00000 0.00000 0.00000 2.85669 R13 2.68637 0.00000 0.00000 0.00000 0.00000 2.68637 R14 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R17 2.68117 -0.00001 0.00000 -0.00003 -0.00003 2.68114 R18 1.82703 0.00000 0.00000 0.00001 0.00001 1.82704 R19 2.62379 0.00000 0.00000 -0.00001 -0.00001 2.62378 A1 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A2 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A3 1.92938 0.00000 0.00000 -0.00001 -0.00001 1.92938 A4 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A5 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A6 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A7 2.05124 0.00000 0.00000 0.00001 0.00001 2.05125 A8 1.88503 0.00000 0.00000 -0.00001 -0.00001 1.88502 A9 2.03901 0.00000 0.00000 -0.00001 -0.00001 2.03900 A10 1.90496 -0.00001 0.00000 -0.00001 -0.00001 1.90495 A11 1.95714 0.00001 0.00000 0.00003 0.00003 1.95717 A12 1.91211 0.00000 0.00000 -0.00001 -0.00001 1.91210 A13 1.89340 0.00000 0.00000 0.00002 0.00002 1.89342 A14 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A15 1.89771 0.00000 0.00000 -0.00003 -0.00003 1.89768 A16 1.92102 0.00000 0.00000 -0.00002 -0.00002 1.92101 A17 1.96791 -0.00001 0.00000 -0.00001 -0.00001 1.96790 A18 1.88675 0.00001 0.00000 0.00003 0.00003 1.88679 A19 1.93389 0.00000 0.00000 0.00000 0.00000 1.93390 A20 1.88097 0.00000 0.00000 0.00000 0.00000 1.88097 A21 1.86994 0.00000 0.00000 0.00000 0.00000 1.86994 A22 1.92695 0.00000 0.00000 -0.00001 -0.00001 1.92695 A23 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A24 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A25 1.89884 0.00000 0.00000 0.00000 0.00000 1.89885 A26 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A27 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A28 1.92654 0.00000 0.00000 0.00002 0.00002 1.92656 A29 1.78844 0.00000 0.00000 0.00003 0.00003 1.78847 A30 1.88836 0.00001 0.00000 0.00001 0.00001 1.88838 A31 1.74537 0.00001 0.00000 -0.00001 -0.00001 1.74537 D1 -1.15616 0.00000 0.00000 -0.00015 -0.00015 -1.15631 D2 1.19634 0.00000 0.00000 -0.00015 -0.00015 1.19618 D3 0.92451 0.00000 0.00000 -0.00015 -0.00015 0.92437 D4 -3.00618 0.00000 0.00000 -0.00016 -0.00016 -3.00633 D5 3.01880 0.00000 0.00000 -0.00014 -0.00014 3.01866 D6 -0.91189 0.00000 0.00000 -0.00015 -0.00015 -0.91204 D7 2.46027 0.00000 0.00000 -0.00050 -0.00050 2.45977 D8 -1.72443 0.00000 0.00000 -0.00045 -0.00045 -1.72489 D9 0.38433 0.00000 0.00000 -0.00048 -0.00048 0.38385 D10 0.17642 0.00000 0.00000 -0.00049 -0.00049 0.17593 D11 2.27490 0.00000 0.00000 -0.00044 -0.00044 2.27445 D12 -1.89952 0.00000 0.00000 -0.00047 -0.00047 -1.90000 D13 3.06460 0.00000 0.00000 0.00015 0.00015 3.06475 D14 -0.85980 0.00000 0.00000 0.00015 0.00015 -0.85965 D15 1.18767 0.00000 0.00000 0.00026 0.00026 1.18793 D16 -2.92643 0.00000 0.00000 0.00025 0.00025 -2.92618 D17 -0.86258 0.00000 0.00000 0.00026 0.00026 -0.86232 D18 -2.99033 0.00000 0.00000 0.00029 0.00029 -2.99004 D19 -0.82124 0.00000 0.00000 0.00027 0.00027 -0.82097 D20 1.24261 0.00000 0.00000 0.00029 0.00029 1.24290 D21 -0.92940 0.00000 0.00000 0.00028 0.00028 -0.92911 D22 1.23969 0.00000 0.00000 0.00027 0.00027 1.23996 D23 -2.97964 0.00000 0.00000 0.00028 0.00028 -2.97936 D24 1.05361 0.00000 0.00000 0.00010 0.00010 1.05371 D25 -3.12623 0.00000 0.00000 0.00010 0.00010 -3.12613 D26 -1.03209 0.00000 0.00000 0.00011 0.00011 -1.03199 D27 -3.06757 0.00000 0.00000 0.00007 0.00007 -3.06750 D28 -0.96424 0.00000 0.00000 0.00008 0.00008 -0.96416 D29 1.12990 0.00000 0.00000 0.00008 0.00008 1.12998 D30 -1.02006 0.00000 0.00000 0.00007 0.00007 -1.01999 D31 1.08328 0.00000 0.00000 0.00007 0.00007 1.08335 D32 -3.10577 0.00000 0.00000 0.00007 0.00007 -3.10570 D33 1.23156 0.00001 0.00000 -0.00001 -0.00001 1.23156 D34 -0.84428 0.00000 0.00000 0.00000 0.00000 -0.84428 D35 -2.92620 0.00001 0.00000 0.00000 0.00000 -2.92620 D36 -1.29451 0.00000 0.00000 0.00042 0.00042 -1.29409 D37 -0.89405 0.00001 0.00000 0.00002 0.00002 -0.89403 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-2.667597D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5029 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5167 -DE/DX = 0.0 ! ! R6 R(5,15) 1.3882 -DE/DX = 0.0 ! ! R7 R(6,20) 1.2305 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5376 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0942 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5117 -DE/DX = 0.0 ! ! R13 R(9,19) 1.4216 -DE/DX = 0.0 ! ! R14 R(11,12) 1.09 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0895 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4188 -DE/DX = 0.0 ! ! R18 R(16,17) 0.9668 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4029 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6789 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.5455 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7208 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2584 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.1713 -DE/DX = 0.0 ! ! A7 A(1,5,7) 117.5272 -DE/DX = 0.0 ! ! A8 A(1,5,15) 108.0044 -DE/DX = 0.0 ! ! A9 A(7,5,15) 116.8264 -DE/DX = 0.0 ! ! A10 A(5,7,8) 109.1461 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.1358 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.5558 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.4839 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.724 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.7308 -DE/DX = 0.0 ! ! A16 A(7,9,10) 110.0665 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.7528 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.103 -DE/DX = 0.0 ! ! A19 A(10,9,11) 110.804 -DE/DX = 0.0 ! ! A20 A(10,9,19) 107.7717 -DE/DX = 0.0 ! ! A21 A(11,9,19) 107.1399 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.4063 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6651 -DE/DX = 0.0 ! ! A24 A(9,11,14) 109.8739 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.7957 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.393 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.651 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3827 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.4698 -DE/DX = 0.0 ! ! A30 A(9,19,20) 108.1953 -DE/DX = 0.0 ! ! A31 A(6,20,19) 100.0026 -DE/DX = 0.0 ! ! D1 D(2,1,5,7) -66.243 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 68.545 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) 52.9708 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) -172.2411 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 172.9645 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -52.2475 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 140.963 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -98.8028 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) 22.0205 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 10.1079 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) 130.3421 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -108.8346 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) 175.5889 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) -49.2628 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) 68.0484 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) -167.672 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) -49.422 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) -171.3333 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -47.0537 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 71.1963 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) -53.2504 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 71.0292 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -170.7208 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 60.3677 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) -179.12 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -59.1346 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -175.7589 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) -55.2466 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 64.7387 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) -58.4451 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) 62.0672 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) -177.9474 -DE/DX = 0.0 ! ! D33 D(7,9,19,20) 70.5633 -DE/DX = 0.0 ! ! D34 D(10,9,19,20) -48.3738 -DE/DX = 0.0 ! ! D35 D(11,9,19,20) -167.6587 -DE/DX = 0.0 ! ! D36 D(5,15,16,17) -74.1699 -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 Fri Aug 11 14:55:16 2017.