Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224528/Gau-50390.inp" -scrdir="/scratch/7224528/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 50395. 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-ss-15-ts89.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 -1.61759 1.81975 -0.11291 1 -2.43074 1.89799 0.61547 1 -0.83986 2.54188 0.15613 1 -2.01224 2.09027 -1.10265 6 -1.02932 0.42633 -0.13179 1 -0.47021 0.23666 1.09809 6 0.21741 0.18043 -0.97462 1 0.23727 0.88849 -1.81716 6 1.52467 0.33834 -0.16138 1 1.65854 1.38357 0.14957 6 2.75439 -0.16049 -0.90754 1 2.88487 0.40507 -1.83705 1 3.65247 -0.03304 -0.29509 1 2.65152 -1.22149 -1.1605 8 -2.09454 -0.46552 -0.30074 8 -1.62425 -1.83856 -0.27104 1 -1.71327 -2.04784 0.67976 1 0.17932 -0.83513 -1.37672 8 1.41565 -0.45912 1.02809 8 0.44128 0.14663 1.87113 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) 1.0945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0993 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) 1.1985 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5477 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0929 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) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4516 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) 108.4865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3522 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2909 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.2969 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.5356 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7969 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 118.2571 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 107.0099 calculate D2E/DX2 analytically ! ! A9 A(7,5,15) 116.9243 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 109.5177 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.5642 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 108.9482 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.7433 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.466 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.516 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 110.4081 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 113.0359 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.3258 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 110.6096 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 107.643 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 106.577 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.048 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.5105 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.7706 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.4723 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.3689 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6036 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.7135 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.121 calculate D2E/DX2 analytically ! ! A30 A(9,19,20) 107.8254 calculate D2E/DX2 analytically ! ! A31 A(6,20,19) 99.8177 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,7) -173.1885 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 52.2226 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) -53.2304 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) 172.1807 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 66.1822 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -68.4068 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) -27.8337 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) 93.2621 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -146.3233 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 102.366 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) -136.5382 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -16.1235 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) -177.4776 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) 47.2354 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -66.5776 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 168.9283 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 51.0609 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 54.9596 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -69.5344 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 172.5982 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 172.7593 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 48.2652 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -69.6022 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 60.4303 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) -179.7927 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -59.3836 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -63.9538 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 55.8232 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 176.2323 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 179.3155 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -60.9075 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 59.5016 calculate D2E/DX2 analytically ! ! D33 D(7,9,19,20) -69.2774 calculate D2E/DX2 analytically ! ! D34 D(10,9,19,20) 50.1162 calculate D2E/DX2 analytically ! ! D35 D(11,9,19,20) 168.8059 calculate D2E/DX2 analytically ! ! D36 D(5,15,16,17) 91.2543 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 52.5533 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 -1.617590 1.819753 -0.112905 2 1 0 -2.430740 1.897994 0.615470 3 1 0 -0.839855 2.541883 0.156131 4 1 0 -2.012240 2.090268 -1.102652 5 6 0 -1.029321 0.426332 -0.131787 6 1 0 -0.470213 0.236664 1.098088 7 6 0 0.217405 0.180425 -0.974617 8 1 0 0.237271 0.888489 -1.817159 9 6 0 1.524672 0.338335 -0.161381 10 1 0 1.658544 1.383573 0.149573 11 6 0 2.754386 -0.160485 -0.907539 12 1 0 2.884872 0.405065 -1.837050 13 1 0 3.652467 -0.033039 -0.295086 14 1 0 2.651515 -1.221489 -1.160500 15 8 0 -2.094543 -0.465524 -0.300744 16 8 0 -1.624254 -1.838561 -0.271035 17 1 0 -1.713273 -2.047839 0.679758 18 1 0 0.179317 -0.835126 -1.376716 19 8 0 1.415648 -0.459119 1.028092 20 8 0 0.441276 0.146629 1.871127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094470 0.000000 3 H 1.094862 1.776654 0.000000 4 H 1.099330 1.778779 1.778476 0.000000 5 C 1.512627 2.165215 2.143444 2.162728 0.000000 6 H 2.299815 2.614690 2.517529 3.264499 1.364246 7 C 2.607135 3.534274 2.823628 2.938573 1.524847 8 H 2.685562 3.749009 2.790660 2.648602 2.158315 9 C 3.474300 4.322189 3.247680 4.057710 2.555680 10 H 3.315449 4.147762 2.753856 3.942352 2.867070 11 C 4.864870 5.782942 4.620904 5.274911 3.906736 12 H 5.024558 6.041475 4.734169 5.230770 4.269576 13 H 5.589233 6.446969 5.197574 6.103237 4.707104 14 H 5.345266 6.222102 5.299637 5.720288 4.161985 15 O 2.342063 2.557087 3.290513 2.679907 1.399518 16 O 3.661736 3.924048 4.470575 4.034578 2.345864 17 H 3.949144 4.011046 4.701339 4.515562 2.692196 18 H 3.445936 4.272136 3.846105 3.665510 2.145211 19 O 3.961775 4.530004 3.854040 4.773873 2.847317 20 O 3.312802 3.590603 3.212437 4.317503 2.500511 6 7 8 9 10 6 H 0.000000 7 C 2.184511 0.000000 8 H 3.069866 1.100739 0.000000 9 C 2.361391 1.547655 2.168334 0.000000 10 H 2.597439 2.188207 2.476522 1.098698 0.000000 11 C 3.818155 2.560662 2.874652 1.522422 2.168518 12 H 4.460940 2.812407 2.691447 2.159274 2.531409 13 H 4.360065 3.508131 3.850907 2.164095 2.486009 14 H 4.119783 2.815103 3.272886 2.168194 3.080362 15 O 2.255714 2.493283 3.093578 3.710031 4.208041 16 O 2.740961 2.821886 3.645899 3.829704 4.619071 17 H 2.634227 3.380774 4.319866 4.109213 4.839921 18 H 2.774036 1.092922 1.779943 2.159637 3.072506 19 O 2.011339 2.419844 3.361558 1.436198 2.055799 20 O 1.198544 2.854736 3.767682 2.311187 2.444488 11 12 13 14 15 11 C 0.000000 12 H 1.095839 0.000000 13 H 1.094482 1.777299 0.000000 14 H 1.095583 1.777035 1.778556 0.000000 15 O 4.896260 5.283250 5.763263 4.882185 0.000000 16 O 4.732184 5.274323 5.577120 4.410683 1.451649 17 H 5.103096 5.787400 5.813855 4.808407 1.900124 18 H 2.703007 3.011646 3.725055 2.511531 2.542589 19 O 2.372355 3.333837 2.633572 2.626502 3.753303 20 O 3.628468 4.448430 3.877694 3.993453 3.394427 16 17 18 19 20 16 O 0.000000 17 H 0.977614 0.000000 18 H 2.341427 3.046581 0.000000 19 O 3.582122 3.526402 2.730018 0.000000 20 O 3.577185 3.298050 3.403079 1.423741 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 -1.617590 1.819753 -0.112905 2 1 0 -2.430740 1.897994 0.615470 3 1 0 -0.839855 2.541883 0.156131 4 1 0 -2.012240 2.090268 -1.102652 5 6 0 -1.029321 0.426332 -0.131787 6 1 0 -0.470213 0.236664 1.098088 7 6 0 0.217405 0.180425 -0.974617 8 1 0 0.237271 0.888489 -1.817159 9 6 0 1.524672 0.338335 -0.161381 10 1 0 1.658544 1.383573 0.149573 11 6 0 2.754386 -0.160485 -0.907539 12 1 0 2.884872 0.405065 -1.837050 13 1 0 3.652467 -0.033039 -0.295086 14 1 0 2.651515 -1.221489 -1.160500 15 8 0 -2.094543 -0.465524 -0.300744 16 8 0 -1.624254 -1.838561 -0.271035 17 1 0 -1.713273 -2.047839 0.679758 18 1 0 0.179317 -0.835126 -1.376716 19 8 0 1.415648 -0.459119 1.028092 20 8 0 0.441276 0.146629 1.871127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1147892 1.0807359 1.0392265 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 507.3062177882 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 = 507.2943597582 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) = -497.826955409 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 0.82413320D+02 **** Warning!!: The largest beta MO coefficient is 0.87912122D+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 4.67D-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 4.28D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.79D-11 5.03D-07. 50 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= 1.86D-14 6.38D-09. 10 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.50D-14 1.11D-08. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-14 7.59D-09. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-14 5.89D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-14 5.42D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.94D-14 6.62D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-15 3.78D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.30D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 504 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 -19.31225 -19.30148 -10.37595 Alpha occ. eigenvalues -- -10.35550 -10.30628 -10.30347 -10.29036 -1.25121 Alpha occ. eigenvalues -- -1.22087 -1.04845 -0.99042 -0.90386 -0.84893 Alpha occ. eigenvalues -- -0.80900 -0.71151 -0.70008 -0.64599 -0.61615 Alpha occ. eigenvalues -- -0.59499 -0.57082 -0.55441 -0.53977 -0.52138 Alpha occ. eigenvalues -- -0.51264 -0.49579 -0.49332 -0.48017 -0.47063 Alpha occ. eigenvalues -- -0.45329 -0.44942 -0.42753 -0.40525 -0.39730 Alpha occ. eigenvalues -- -0.34600 -0.29603 Alpha virt. eigenvalues -- 0.02721 0.03361 0.03666 0.04056 0.04988 Alpha virt. eigenvalues -- 0.05557 0.05724 0.06456 0.06821 0.07393 Alpha virt. eigenvalues -- 0.08066 0.08100 0.09492 0.10531 0.11159 Alpha virt. eigenvalues -- 0.11406 0.11792 0.11951 0.12140 0.13063 Alpha virt. eigenvalues -- 0.13401 0.13560 0.14297 0.14581 0.14754 Alpha virt. eigenvalues -- 0.14881 0.15272 0.16215 0.16802 0.17434 Alpha virt. eigenvalues -- 0.18192 0.18987 0.19691 0.20057 0.20617 Alpha virt. eigenvalues -- 0.21452 0.21557 0.21937 0.22834 0.23276 Alpha virt. eigenvalues -- 0.23512 0.23967 0.24201 0.24835 0.25345 Alpha virt. eigenvalues -- 0.25794 0.26125 0.26673 0.27270 0.27598 Alpha virt. eigenvalues -- 0.27845 0.28788 0.29308 0.30074 0.30475 Alpha virt. eigenvalues -- 0.31276 0.31811 0.31900 0.32390 0.32649 Alpha virt. eigenvalues -- 0.33621 0.33973 0.34161 0.34702 0.35820 Alpha virt. eigenvalues -- 0.36116 0.36408 0.36955 0.37637 0.38292 Alpha virt. eigenvalues -- 0.38487 0.38976 0.39578 0.39816 0.40096 Alpha virt. eigenvalues -- 0.40639 0.41104 0.41750 0.42141 0.42360 Alpha virt. eigenvalues -- 0.42565 0.43273 0.43908 0.44313 0.44463 Alpha virt. eigenvalues -- 0.45017 0.45315 0.46056 0.46443 0.46883 Alpha virt. eigenvalues -- 0.47266 0.48194 0.48446 0.48944 0.49493 Alpha virt. eigenvalues -- 0.49870 0.50395 0.51697 0.52328 0.52569 Alpha virt. eigenvalues -- 0.53144 0.53903 0.54507 0.54871 0.55311 Alpha virt. eigenvalues -- 0.55960 0.56537 0.56794 0.57556 0.58315 Alpha virt. eigenvalues -- 0.58803 0.59795 0.60440 0.60561 0.61349 Alpha virt. eigenvalues -- 0.61851 0.62423 0.62560 0.63389 0.64330 Alpha virt. eigenvalues -- 0.64974 0.65543 0.66875 0.68209 0.69702 Alpha virt. eigenvalues -- 0.70675 0.71256 0.72020 0.72816 0.73344 Alpha virt. eigenvalues -- 0.74352 0.74674 0.75234 0.75887 0.76715 Alpha virt. eigenvalues -- 0.77393 0.77971 0.78563 0.79035 0.79585 Alpha virt. eigenvalues -- 0.80096 0.80749 0.81672 0.82590 0.82702 Alpha virt. eigenvalues -- 0.83483 0.84386 0.84859 0.85205 0.86505 Alpha virt. eigenvalues -- 0.87116 0.88078 0.88299 0.89251 0.90043 Alpha virt. eigenvalues -- 0.90209 0.90742 0.90979 0.91533 0.92083 Alpha virt. eigenvalues -- 0.93482 0.94019 0.94651 0.94908 0.95262 Alpha virt. eigenvalues -- 0.95916 0.96342 0.96766 0.97564 0.98752 Alpha virt. eigenvalues -- 0.99166 1.00109 1.00739 1.01331 1.02186 Alpha virt. eigenvalues -- 1.02796 1.03421 1.04456 1.04846 1.05721 Alpha virt. eigenvalues -- 1.05832 1.06646 1.06861 1.07197 1.08049 Alpha virt. eigenvalues -- 1.08513 1.08912 1.10421 1.10742 1.11580 Alpha virt. eigenvalues -- 1.12086 1.13449 1.13670 1.14417 1.15439 Alpha virt. eigenvalues -- 1.15552 1.15983 1.17409 1.17887 1.18258 Alpha virt. eigenvalues -- 1.18665 1.19747 1.20484 1.21253 1.21998 Alpha virt. eigenvalues -- 1.23164 1.23736 1.24169 1.24482 1.26063 Alpha virt. eigenvalues -- 1.26467 1.27445 1.27913 1.29567 1.30164 Alpha virt. eigenvalues -- 1.31029 1.31568 1.32442 1.33337 1.34162 Alpha virt. eigenvalues -- 1.34972 1.35785 1.36514 1.37150 1.37881 Alpha virt. eigenvalues -- 1.39541 1.40008 1.40770 1.41082 1.42501 Alpha virt. eigenvalues -- 1.43624 1.44233 1.44562 1.45363 1.47090 Alpha virt. eigenvalues -- 1.47711 1.48668 1.49936 1.50347 1.50945 Alpha virt. eigenvalues -- 1.51985 1.52442 1.53260 1.54298 1.54622 Alpha virt. eigenvalues -- 1.54965 1.55836 1.56058 1.57165 1.57556 Alpha virt. eigenvalues -- 1.57796 1.58409 1.58487 1.59159 1.60393 Alpha virt. eigenvalues -- 1.60933 1.61573 1.62889 1.63584 1.63869 Alpha virt. eigenvalues -- 1.64835 1.65681 1.66830 1.67070 1.68543 Alpha virt. eigenvalues -- 1.69414 1.70022 1.70890 1.71655 1.72258 Alpha virt. eigenvalues -- 1.72976 1.73849 1.74633 1.75283 1.75825 Alpha virt. eigenvalues -- 1.76294 1.77298 1.78121 1.79261 1.79587 Alpha virt. eigenvalues -- 1.80642 1.81901 1.82971 1.83799 1.84778 Alpha virt. eigenvalues -- 1.85267 1.85705 1.87388 1.87657 1.88177 Alpha virt. eigenvalues -- 1.89635 1.90955 1.91827 1.92844 1.93170 Alpha virt. eigenvalues -- 1.94519 1.95944 1.97425 1.98655 1.98799 Alpha virt. eigenvalues -- 2.01475 2.03109 2.03879 2.04161 2.05631 Alpha virt. eigenvalues -- 2.07510 2.08890 2.09487 2.10657 2.11145 Alpha virt. eigenvalues -- 2.11403 2.12225 2.13016 2.13559 2.14361 Alpha virt. eigenvalues -- 2.15677 2.17382 2.18056 2.19042 2.20095 Alpha virt. eigenvalues -- 2.21826 2.22731 2.24515 2.25194 2.27398 Alpha virt. eigenvalues -- 2.27850 2.28433 2.29178 2.32308 2.32904 Alpha virt. eigenvalues -- 2.33516 2.35436 2.36150 2.38195 2.38713 Alpha virt. eigenvalues -- 2.38900 2.41445 2.42801 2.44001 2.45932 Alpha virt. eigenvalues -- 2.47090 2.47347 2.49669 2.51977 2.55430 Alpha virt. eigenvalues -- 2.56517 2.57120 2.58791 2.59267 2.60812 Alpha virt. eigenvalues -- 2.62998 2.64020 2.64917 2.66564 2.69675 Alpha virt. eigenvalues -- 2.70757 2.71949 2.72922 2.74865 2.75441 Alpha virt. eigenvalues -- 2.77648 2.79240 2.80920 2.83408 2.84396 Alpha virt. eigenvalues -- 2.85550 2.86970 2.87941 2.91135 2.92338 Alpha virt. eigenvalues -- 2.93980 2.96868 2.99025 3.00775 3.02482 Alpha virt. eigenvalues -- 3.04497 3.05118 3.07078 3.09918 3.12925 Alpha virt. eigenvalues -- 3.15660 3.17193 3.18446 3.19939 3.20598 Alpha virt. eigenvalues -- 3.22441 3.23157 3.24414 3.25692 3.27698 Alpha virt. eigenvalues -- 3.29362 3.30527 3.31086 3.34025 3.35261 Alpha virt. eigenvalues -- 3.36210 3.37247 3.39111 3.41510 3.43062 Alpha virt. eigenvalues -- 3.43382 3.43823 3.46825 3.48223 3.48560 Alpha virt. eigenvalues -- 3.49228 3.50312 3.51794 3.52854 3.54383 Alpha virt. eigenvalues -- 3.55337 3.56548 3.58015 3.59126 3.59746 Alpha virt. eigenvalues -- 3.60006 3.61344 3.64074 3.64853 3.66015 Alpha virt. eigenvalues -- 3.67093 3.68945 3.69198 3.70790 3.72051 Alpha virt. eigenvalues -- 3.74042 3.74262 3.75264 3.77629 3.78759 Alpha virt. eigenvalues -- 3.80379 3.82482 3.84151 3.84649 3.86373 Alpha virt. eigenvalues -- 3.87403 3.87784 3.90407 3.92564 3.93787 Alpha virt. eigenvalues -- 3.94410 3.95319 3.98761 3.98844 3.99470 Alpha virt. eigenvalues -- 4.00923 4.01630 4.02345 4.03763 4.04021 Alpha virt. eigenvalues -- 4.07295 4.07992 4.08955 4.09689 4.12953 Alpha virt. eigenvalues -- 4.13001 4.13710 4.16307 4.17406 4.18393 Alpha virt. eigenvalues -- 4.21417 4.22941 4.23198 4.23967 4.25907 Alpha virt. eigenvalues -- 4.28246 4.29455 4.30311 4.32354 4.32718 Alpha virt. eigenvalues -- 4.34436 4.36041 4.37136 4.38550 4.40402 Alpha virt. eigenvalues -- 4.41289 4.43648 4.44374 4.46697 4.47867 Alpha virt. eigenvalues -- 4.48971 4.51079 4.52414 4.53982 4.55115 Alpha virt. eigenvalues -- 4.58304 4.59037 4.59677 4.61008 4.61702 Alpha virt. eigenvalues -- 4.63979 4.64801 4.65786 4.66757 4.67290 Alpha virt. eigenvalues -- 4.70889 4.73262 4.74082 4.75629 4.76649 Alpha virt. eigenvalues -- 4.77243 4.79456 4.84047 4.84251 4.86839 Alpha virt. eigenvalues -- 4.89452 4.91122 4.91628 4.93108 4.95554 Alpha virt. eigenvalues -- 4.97537 4.97951 4.99266 5.00777 5.01547 Alpha virt. eigenvalues -- 5.02811 5.04947 5.06554 5.07438 5.09001 Alpha virt. eigenvalues -- 5.09998 5.12735 5.13613 5.14477 5.18350 Alpha virt. eigenvalues -- 5.18379 5.20257 5.20933 5.21861 5.22705 Alpha virt. eigenvalues -- 5.25212 5.26970 5.27706 5.30245 5.34468 Alpha virt. eigenvalues -- 5.36801 5.37256 5.39630 5.42086 5.44062 Alpha virt. eigenvalues -- 5.44075 5.47833 5.50129 5.52163 5.54461 Alpha virt. eigenvalues -- 5.58722 5.60819 5.62058 5.62806 5.66704 Alpha virt. eigenvalues -- 5.72615 5.75898 5.78206 5.83439 5.85187 Alpha virt. eigenvalues -- 5.87499 5.88716 5.91140 5.93575 5.94276 Alpha virt. eigenvalues -- 5.96410 6.02370 6.03224 6.12404 6.13844 Alpha virt. eigenvalues -- 6.23323 6.26735 6.29927 6.33725 6.34092 Alpha virt. eigenvalues -- 6.39381 6.40951 6.46659 6.47043 6.50517 Alpha virt. eigenvalues -- 6.52257 6.53674 6.55894 6.56537 6.60961 Alpha virt. eigenvalues -- 6.62290 6.66136 6.66817 6.68703 6.69396 Alpha virt. eigenvalues -- 6.72967 6.74595 6.76715 6.80314 6.85630 Alpha virt. eigenvalues -- 6.87119 6.88412 6.93722 6.94826 6.96017 Alpha virt. eigenvalues -- 6.97420 7.00724 7.01898 7.04567 7.05261 Alpha virt. eigenvalues -- 7.09210 7.11102 7.11666 7.14342 7.18956 Alpha virt. eigenvalues -- 7.25040 7.27625 7.33105 7.39544 7.42401 Alpha virt. eigenvalues -- 7.49468 7.56500 7.63179 7.67103 7.74694 Alpha virt. eigenvalues -- 7.80455 7.96314 7.98931 8.17602 8.35605 Alpha virt. eigenvalues -- 8.41533 14.27695 14.82369 15.04219 15.42840 Alpha virt. eigenvalues -- 17.21572 17.41095 17.95950 18.42611 18.83704 Beta occ. eigenvalues -- -19.34592 -19.32931 -19.31091 -19.29148 -10.36857 Beta occ. eigenvalues -- -10.35529 -10.30601 -10.30366 -10.29040 -1.24641 Beta occ. eigenvalues -- -1.20949 -1.04319 -0.97433 -0.89552 -0.84421 Beta occ. eigenvalues -- -0.80720 -0.70424 -0.68904 -0.63349 -0.60972 Beta occ. eigenvalues -- -0.58849 -0.56329 -0.54905 -0.53264 -0.51728 Beta occ. eigenvalues -- -0.49884 -0.49241 -0.48645 -0.47724 -0.46348 Beta occ. eigenvalues -- -0.43981 -0.43892 -0.41922 -0.40255 -0.37939 Beta occ. eigenvalues -- -0.33014 Beta virt. eigenvalues -- -0.04025 0.03027 0.03473 0.03774 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 0.12130 0.12297 Beta virt. eigenvalues -- 0.13196 0.13720 0.13841 0.14477 0.14763 Beta virt. eigenvalues -- 0.14817 0.15004 0.15402 0.16339 0.16909 Beta virt. eigenvalues -- 0.17622 0.18355 0.19142 0.19921 0.20331 Beta virt. eigenvalues -- 0.20900 0.21654 0.21755 0.22263 0.23045 Beta virt. eigenvalues -- 0.23405 0.23724 0.24103 0.24393 0.25035 Beta virt. eigenvalues -- 0.25547 0.26047 0.26378 0.26823 0.27449 Beta virt. eigenvalues -- 0.27731 0.28054 0.28920 0.29531 0.30203 Beta virt. eigenvalues -- 0.30964 0.31412 0.31954 0.32100 0.32535 Beta virt. eigenvalues -- 0.32761 0.33886 0.34157 0.34337 0.34836 Beta virt. eigenvalues -- 0.36003 0.36348 0.36583 0.37157 0.37789 Beta virt. eigenvalues -- 0.38475 0.38705 0.39254 0.39696 0.40022 Beta virt. eigenvalues -- 0.40207 0.41044 0.41345 0.41945 0.42487 Beta virt. eigenvalues -- 0.42671 0.42687 0.43651 0.44060 0.44512 Beta virt. eigenvalues -- 0.44670 0.45119 0.45448 0.46208 0.46587 Beta virt. eigenvalues -- 0.47018 0.47356 0.48353 0.48540 0.49014 Beta virt. eigenvalues -- 0.49682 0.49979 0.50814 0.51876 0.52449 Beta virt. eigenvalues -- 0.52697 0.53389 0.54079 0.54589 0.55014 Beta virt. eigenvalues -- 0.55477 0.56109 0.56628 0.56950 0.57652 Beta virt. eigenvalues -- 0.58475 0.58994 0.59903 0.60615 0.60803 Beta virt. eigenvalues -- 0.61427 0.61942 0.62585 0.62828 0.63512 Beta virt. eigenvalues -- 0.64523 0.65063 0.65655 0.67056 0.68273 Beta virt. eigenvalues -- 0.69800 0.70823 0.71439 0.72141 0.72893 Beta virt. eigenvalues -- 0.73431 0.74442 0.74772 0.75301 0.75977 Beta virt. eigenvalues -- 0.76818 0.77519 0.78069 0.78683 0.79139 Beta virt. eigenvalues -- 0.79724 0.80225 0.80831 0.81782 0.82666 Beta virt. eigenvalues -- 0.82845 0.83595 0.84597 0.84936 0.85303 Beta virt. eigenvalues -- 0.86573 0.87174 0.88125 0.88405 0.89331 Beta virt. eigenvalues -- 0.90221 0.90349 0.90840 0.91041 0.91604 Beta virt. eigenvalues -- 0.92188 0.93630 0.94119 0.94793 0.94986 Beta virt. eigenvalues -- 0.95361 0.96031 0.96446 0.96852 0.97697 Beta virt. eigenvalues -- 0.98875 0.99258 1.00228 1.00860 1.01502 Beta virt. eigenvalues -- 1.02262 1.02894 1.03509 1.04520 1.05036 Beta virt. eigenvalues -- 1.05828 1.05978 1.06695 1.06939 1.07348 Beta virt. eigenvalues -- 1.08192 1.08700 1.09005 1.10517 1.10840 Beta virt. eigenvalues -- 1.11713 1.12181 1.13539 1.13741 1.14465 Beta virt. eigenvalues -- 1.15490 1.15600 1.16059 1.17497 1.17945 Beta virt. eigenvalues -- 1.18326 1.18728 1.19827 1.20592 1.21318 Beta virt. eigenvalues -- 1.22082 1.23243 1.23808 1.24237 1.24553 Beta virt. eigenvalues -- 1.26200 1.26548 1.27536 1.28013 1.29685 Beta virt. eigenvalues -- 1.30266 1.31074 1.31648 1.32618 1.33429 Beta virt. eigenvalues -- 1.34256 1.35094 1.35976 1.36652 1.37319 Beta virt. eigenvalues -- 1.38029 1.39603 1.40153 1.40854 1.41155 Beta virt. eigenvalues -- 1.42713 1.43721 1.44272 1.44692 1.45496 Beta virt. eigenvalues -- 1.47194 1.47880 1.48775 1.50063 1.50490 Beta virt. eigenvalues -- 1.51143 1.52137 1.52571 1.53348 1.54414 Beta virt. eigenvalues -- 1.54691 1.55138 1.55896 1.56139 1.57249 Beta virt. eigenvalues -- 1.57655 1.57868 1.58476 1.58630 1.59260 Beta virt. eigenvalues -- 1.60488 1.61086 1.61678 1.62966 1.63654 Beta virt. eigenvalues -- 1.64067 1.64918 1.65905 1.67133 1.67219 Beta virt. eigenvalues -- 1.68715 1.69565 1.70097 1.71353 1.71887 Beta virt. eigenvalues -- 1.72627 1.73144 1.73990 1.74775 1.75411 Beta virt. eigenvalues -- 1.75910 1.76430 1.77370 1.78364 1.79450 Beta virt. eigenvalues -- 1.79725 1.80755 1.82005 1.83154 1.83882 Beta virt. eigenvalues -- 1.84914 1.85348 1.85863 1.87553 1.87773 Beta virt. eigenvalues -- 1.88279 1.89723 1.91185 1.91959 1.93119 Beta virt. eigenvalues -- 1.93405 1.94651 1.96136 1.97551 1.98870 Beta virt. eigenvalues -- 1.98967 2.01598 2.03442 2.04016 2.04428 Beta virt. eigenvalues -- 2.05820 2.07655 2.09136 2.09647 2.10748 Beta virt. eigenvalues -- 2.11231 2.11593 2.12357 2.13138 2.13711 Beta virt. eigenvalues -- 2.14500 2.15824 2.17516 2.18120 2.19222 Beta virt. eigenvalues -- 2.20362 2.21940 2.22963 2.24793 2.25365 Beta virt. eigenvalues -- 2.27602 2.28034 2.28677 2.29382 2.32513 Beta virt. eigenvalues -- 2.33129 2.33720 2.35725 2.36357 2.38592 Beta virt. eigenvalues -- 2.38879 2.39362 2.41607 2.42977 2.44297 Beta virt. eigenvalues -- 2.46176 2.47371 2.47591 2.49853 2.52379 Beta virt. eigenvalues -- 2.55666 2.57046 2.57416 2.59015 2.59673 Beta virt. eigenvalues -- 2.61079 2.63334 2.64193 2.65143 2.67042 Beta virt. eigenvalues -- 2.69931 2.70944 2.72254 2.73148 2.75022 Beta virt. eigenvalues -- 2.75676 2.77786 2.79478 2.81232 2.83602 Beta virt. eigenvalues -- 2.84749 2.85738 2.87392 2.88122 2.91395 Beta virt. eigenvalues -- 2.92610 2.94341 2.97111 2.99299 3.01199 Beta virt. eigenvalues -- 3.02828 3.04821 3.05535 3.07466 3.10196 Beta virt. eigenvalues -- 3.13306 3.15840 3.17473 3.18811 3.20134 Beta virt. eigenvalues -- 3.20791 3.22732 3.23458 3.24602 3.25928 Beta virt. eigenvalues -- 3.28043 3.29608 3.30804 3.31469 3.34395 Beta virt. eigenvalues -- 3.35508 3.36493 3.37560 3.39598 3.41773 Beta virt. eigenvalues -- 3.43375 3.43694 3.43953 3.47097 3.48454 Beta virt. eigenvalues -- 3.48721 3.49668 3.50759 3.51936 3.52963 Beta virt. eigenvalues -- 3.54517 3.55582 3.56798 3.58310 3.59384 Beta virt. eigenvalues -- 3.59946 3.60383 3.61619 3.64489 3.65183 Beta virt. eigenvalues -- 3.66208 3.67479 3.69230 3.69440 3.71217 Beta virt. eigenvalues -- 3.72242 3.74229 3.74502 3.75561 3.77748 Beta virt. eigenvalues -- 3.78945 3.80705 3.82690 3.84308 3.84896 Beta virt. eigenvalues -- 3.86697 3.87568 3.88028 3.91247 3.92770 Beta virt. eigenvalues -- 3.94059 3.94664 3.95604 3.99252 3.99394 Beta virt. eigenvalues -- 3.99845 4.01350 4.01993 4.02487 4.04085 Beta virt. eigenvalues -- 4.04223 4.07547 4.08288 4.09333 4.09872 Beta virt. eigenvalues -- 4.13217 4.13350 4.13917 4.16712 4.17608 Beta virt. eigenvalues -- 4.19074 4.21743 4.23259 4.23532 4.24171 Beta virt. eigenvalues -- 4.26141 4.28480 4.29672 4.30795 4.32788 Beta virt. eigenvalues -- 4.33177 4.34605 4.36390 4.37342 4.38714 Beta virt. eigenvalues -- 4.40622 4.41513 4.43800 4.44601 4.47026 Beta virt. eigenvalues -- 4.48118 4.49108 4.51286 4.52561 4.54293 Beta virt. eigenvalues -- 4.55301 4.58472 4.59248 4.59955 4.61172 Beta virt. eigenvalues -- 4.61907 4.64085 4.65080 4.66086 4.67193 Beta virt. eigenvalues -- 4.67843 4.71151 4.73547 4.74356 4.75780 Beta virt. eigenvalues -- 4.76791 4.77510 4.79878 4.84252 4.84376 Beta virt. eigenvalues -- 4.87032 4.89754 4.91344 4.92179 4.93309 Beta virt. eigenvalues -- 4.95765 4.97812 4.98227 4.99445 5.00960 Beta virt. eigenvalues -- 5.01929 5.02986 5.05226 5.06769 5.07628 Beta virt. eigenvalues -- 5.09233 5.10096 5.13080 5.13812 5.14716 Beta virt. eigenvalues -- 5.18447 5.18598 5.20528 5.21188 5.22102 Beta virt. eigenvalues -- 5.22901 5.25352 5.27271 5.27900 5.30414 Beta virt. eigenvalues -- 5.34746 5.36976 5.37477 5.39953 5.42376 Beta virt. eigenvalues -- 5.44146 5.44320 5.48182 5.50355 5.52441 Beta virt. eigenvalues -- 5.54586 5.59185 5.61083 5.62166 5.63131 Beta virt. eigenvalues -- 5.67160 5.72825 5.77054 5.78389 5.83666 Beta virt. eigenvalues -- 5.85507 5.87587 5.88864 5.91237 5.93665 Beta virt. eigenvalues -- 5.94531 5.96686 6.02664 6.03366 6.12565 Beta virt. eigenvalues -- 6.14234 6.23712 6.27368 6.30241 6.34097 Beta virt. eigenvalues -- 6.35167 6.39603 6.41243 6.46975 6.47398 Beta virt. eigenvalues -- 6.50804 6.52304 6.53838 6.56005 6.56974 Beta virt. eigenvalues -- 6.61743 6.62880 6.66566 6.67307 6.69324 Beta virt. eigenvalues -- 6.70453 6.73584 6.75233 6.77045 6.80668 Beta virt. eigenvalues -- 6.86867 6.87715 6.88792 6.93941 6.95433 Beta virt. eigenvalues -- 6.96320 6.97827 7.01260 7.02262 7.05536 Beta virt. eigenvalues -- 7.06023 7.09908 7.11626 7.13169 7.15054 Beta virt. eigenvalues -- 7.20478 7.26361 7.28402 7.33966 7.40500 Beta virt. eigenvalues -- 7.43451 7.50791 7.58095 7.63561 7.67455 Beta virt. eigenvalues -- 7.75163 7.81677 7.97928 8.00826 8.17781 Beta virt. eigenvalues -- 8.35803 8.42016 14.28946 14.82626 15.04394 Beta virt. eigenvalues -- 15.43112 17.21843 17.41205 17.96050 18.43263 Beta virt. eigenvalues -- 18.83818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.356696 0.432957 0.374628 0.428326 -0.391683 -0.037957 2 H 0.432957 0.396598 -0.034264 0.036034 -0.025626 -0.027082 3 H 0.374628 -0.034264 0.427619 -0.047643 -0.078819 -0.006852 4 H 0.428326 0.036034 -0.047643 0.401894 -0.024555 -0.002034 5 C -0.391683 -0.025626 -0.078819 -0.024555 6.912118 0.152686 6 H -0.037957 -0.027082 -0.006852 -0.002034 0.152686 0.543201 7 C -0.012158 0.007899 0.008955 -0.026309 -0.374187 -0.128183 8 H -0.005535 -0.006145 0.006504 -0.014839 -0.120616 0.040389 9 C -0.088135 -0.005691 0.001814 -0.009477 0.150228 0.034079 10 H -0.022489 -0.003026 0.004902 -0.003864 0.007012 -0.009592 11 C 0.006631 0.000399 0.000358 0.001176 -0.054143 0.002182 12 H 0.000015 0.000158 -0.000820 0.000634 0.009375 0.001300 13 H 0.001557 0.000085 0.000440 0.000069 -0.000206 -0.000069 14 H -0.000634 -0.000070 -0.000024 -0.000212 0.008166 0.000229 15 O 0.046172 0.018202 0.002979 0.007686 -0.559231 0.047869 16 O 0.014137 -0.005348 0.004975 -0.004983 -0.112568 0.031104 17 H -0.002614 0.000176 0.000146 -0.000470 0.029108 0.002562 18 H -0.034972 -0.002097 0.006794 -0.011769 -0.196353 -0.062399 19 O -0.001642 0.000847 -0.005243 0.001034 0.031532 -0.009059 20 O 0.031569 -0.004056 0.024514 -0.002189 -0.288639 -0.027680 7 8 9 10 11 12 1 C -0.012158 -0.005535 -0.088135 -0.022489 0.006631 0.000015 2 H 0.007899 -0.006145 -0.005691 -0.003026 0.000399 0.000158 3 H 0.008955 0.006504 0.001814 0.004902 0.000358 -0.000820 4 H -0.026309 -0.014839 -0.009477 -0.003864 0.001176 0.000634 5 C -0.374187 -0.120616 0.150228 0.007012 -0.054143 0.009375 6 H -0.128183 0.040389 0.034079 -0.009592 0.002182 0.001300 7 C 6.283007 0.201157 -0.169533 -0.008404 0.112996 0.001096 8 H 0.201157 0.608089 0.070127 -0.042110 0.021294 -0.013011 9 C -0.169533 0.070127 5.572094 0.360692 -0.323551 0.002702 10 H -0.008404 -0.042110 0.360692 0.567273 -0.139993 -0.001725 11 C 0.112996 0.021294 -0.323551 -0.139993 6.252133 0.391472 12 H 0.001096 -0.013011 0.002702 -0.001725 0.391472 0.358805 13 H -0.001731 0.003263 -0.052903 -0.028101 0.448198 -0.006434 14 H -0.013720 0.006501 -0.032032 -0.004946 0.398439 -0.000932 15 O 0.124415 0.021696 0.004398 0.003022 0.000987 -0.001123 16 O 0.014710 0.019004 0.002888 -0.007308 0.005292 0.000614 17 H -0.011281 0.001166 0.001929 -0.000996 -0.000096 0.000141 18 H 0.494461 -0.129998 -0.010165 0.048354 -0.051941 -0.006560 19 O 0.086204 -0.008118 -0.128394 -0.091574 0.089222 -0.007121 20 O 0.079023 -0.005847 -0.031620 0.002704 -0.018003 0.001441 13 14 15 16 17 18 1 C 0.001557 -0.000634 0.046172 0.014137 -0.002614 -0.034972 2 H 0.000085 -0.000070 0.018202 -0.005348 0.000176 -0.002097 3 H 0.000440 -0.000024 0.002979 0.004975 0.000146 0.006794 4 H 0.000069 -0.000212 0.007686 -0.004983 -0.000470 -0.011769 5 C -0.000206 0.008166 -0.559231 -0.112568 0.029108 -0.196353 6 H -0.000069 0.000229 0.047869 0.031104 0.002562 -0.062399 7 C -0.001731 -0.013720 0.124415 0.014710 -0.011281 0.494461 8 H 0.003263 0.006501 0.021696 0.019004 0.001166 -0.129998 9 C -0.052903 -0.032032 0.004398 0.002888 0.001929 -0.010165 10 H -0.028101 -0.004946 0.003022 -0.007308 -0.000996 0.048354 11 C 0.448198 0.398439 0.000987 0.005292 -0.000096 -0.051941 12 H -0.006434 -0.000932 -0.001123 0.000614 0.000141 -0.006560 13 H 0.382162 -0.002188 -0.000059 0.000659 0.000080 -0.002736 14 H -0.002188 0.402627 0.000097 -0.001200 -0.000877 -0.032199 15 O -0.000059 0.000097 8.864621 -0.162960 0.033328 0.054559 16 O 0.000659 -0.001200 -0.162960 8.397968 0.210541 -0.081276 17 H 0.000080 -0.000877 0.033328 0.210541 0.539715 -0.001231 18 H -0.002736 -0.032199 0.054559 -0.081276 -0.001231 0.718057 19 O 0.015692 0.019191 0.000809 -0.005171 0.003953 0.009524 20 O -0.001864 -0.002712 0.036388 -0.004841 -0.002805 0.001379 19 20 1 C -0.001642 0.031569 2 H 0.000847 -0.004056 3 H -0.005243 0.024514 4 H 0.001034 -0.002189 5 C 0.031532 -0.288639 6 H -0.009059 -0.027680 7 C 0.086204 0.079023 8 H -0.008118 -0.005847 9 C -0.128394 -0.031620 10 H -0.091574 0.002704 11 C 0.089222 -0.018003 12 H -0.007121 0.001441 13 H 0.015692 -0.001864 14 H 0.019191 -0.002712 15 O 0.000809 0.036388 16 O -0.005171 -0.004841 17 H 0.003953 -0.002805 18 H 0.009524 0.001379 19 O 8.686477 -0.202525 20 O -0.202525 8.972385 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.010304 0.008729 -0.004440 0.002258 -0.042624 -0.002886 2 H 0.008729 0.004977 0.002818 -0.001873 -0.021898 0.001046 3 H -0.004440 0.002818 -0.000163 0.000351 -0.004404 0.000090 4 H 0.002258 -0.001873 0.000351 0.008921 0.006352 -0.001423 5 C -0.042624 -0.021898 -0.004404 0.006352 0.899160 0.053818 6 H -0.002886 0.001046 0.000090 -0.001423 0.053818 -0.064463 7 C 0.022275 0.002590 0.004073 -0.002777 -0.178211 -0.006218 8 H -0.000182 -0.000236 -0.000645 0.000684 0.000213 -0.000565 9 C -0.004024 -0.001183 -0.001386 0.001771 0.074849 0.003796 10 H 0.000543 -0.000033 0.000193 0.000140 -0.007683 -0.002065 11 C -0.000205 0.000097 0.000178 -0.000441 -0.015529 -0.001901 12 H 0.000155 0.000002 0.000059 -0.000014 0.000561 -0.000204 13 H -0.000128 0.000000 -0.000029 -0.000031 -0.001656 0.000097 14 H 0.000057 0.000009 0.000001 -0.000028 -0.002991 -0.000140 15 O 0.011949 0.003497 0.001000 -0.000329 -0.075556 -0.007611 16 O 0.001759 0.000446 -0.000078 -0.000245 -0.022891 0.001326 17 H -0.000907 -0.000089 -0.000044 0.000059 0.009325 0.000365 18 H -0.000455 -0.000081 -0.000221 0.000547 0.021293 0.001794 19 O -0.001858 -0.000458 -0.000248 0.000114 0.039989 0.003802 20 O 0.011832 0.002631 0.002547 -0.000581 -0.181677 -0.059385 7 8 9 10 11 12 1 C 0.022275 -0.000182 -0.004024 0.000543 -0.000205 0.000155 2 H 0.002590 -0.000236 -0.001183 -0.000033 0.000097 0.000002 3 H 0.004073 -0.000645 -0.001386 0.000193 0.000178 0.000059 4 H -0.002777 0.000684 0.001771 0.000140 -0.000441 -0.000014 5 C -0.178211 0.000213 0.074849 -0.007683 -0.015529 0.000561 6 H -0.006218 -0.000565 0.003796 -0.002065 -0.001901 -0.000204 7 C 0.112219 -0.001170 -0.060943 0.009824 0.017311 -0.002111 8 H -0.001170 0.019629 0.004047 -0.000562 -0.002949 0.000310 9 C -0.060943 0.004047 0.100344 -0.005750 -0.024990 0.005816 10 H 0.009824 -0.000562 -0.005750 -0.000929 0.001526 -0.000523 11 C 0.017311 -0.002949 -0.024990 0.001526 0.010465 -0.002915 12 H -0.002111 0.000310 0.005816 -0.000523 -0.002915 -0.000142 13 H 0.003034 -0.000210 -0.008707 0.000929 0.003662 -0.000276 14 H 0.004227 -0.000598 -0.007184 0.000090 0.002681 -0.000908 15 O 0.008605 -0.000073 -0.003454 0.000188 0.000447 0.000014 16 O 0.012738 -0.000339 -0.003659 -0.000154 0.000955 -0.000003 17 H -0.003505 -0.000101 0.001405 0.000083 -0.000331 0.000012 18 H -0.021118 0.003047 0.005750 0.000154 -0.003652 0.000474 19 O -0.021899 0.000694 -0.010029 -0.002067 0.000815 -0.000400 20 O 0.070248 -0.000370 -0.024496 0.006922 0.010530 -0.000318 13 14 15 16 17 18 1 C -0.000128 0.000057 0.011949 0.001759 -0.000907 -0.000455 2 H 0.000000 0.000009 0.003497 0.000446 -0.000089 -0.000081 3 H -0.000029 0.000001 0.001000 -0.000078 -0.000044 -0.000221 4 H -0.000031 -0.000028 -0.000329 -0.000245 0.000059 0.000547 5 C -0.001656 -0.002991 -0.075556 -0.022891 0.009325 0.021293 6 H 0.000097 -0.000140 -0.007611 0.001326 0.000365 0.001794 7 C 0.003034 0.004227 0.008605 0.012738 -0.003505 -0.021118 8 H -0.000210 -0.000598 -0.000073 -0.000339 -0.000101 0.003047 9 C -0.008707 -0.007184 -0.003454 -0.003659 0.001405 0.005750 10 H 0.000929 0.000090 0.000188 -0.000154 0.000083 0.000154 11 C 0.003662 0.002681 0.000447 0.000955 -0.000331 -0.003652 12 H -0.000276 -0.000908 0.000014 -0.000003 0.000012 0.000474 13 H -0.000386 0.001061 0.000042 0.000033 -0.000027 -0.000289 14 H 0.001061 0.000968 0.000015 0.000186 -0.000069 -0.000321 15 O 0.000042 0.000015 0.143635 -0.005432 -0.001022 -0.001132 16 O 0.000033 0.000186 -0.005432 0.011140 -0.001668 -0.003234 17 H -0.000027 -0.000069 -0.001022 -0.001668 0.002630 0.000266 18 H -0.000289 -0.000321 -0.001132 -0.003234 0.000266 0.001363 19 O 0.002137 0.000274 -0.003259 -0.001674 0.000953 0.002192 20 O 0.000355 0.001345 0.016937 0.003607 -0.002504 -0.002857 19 20 1 C -0.001858 0.011832 2 H -0.000458 0.002631 3 H -0.000248 0.002547 4 H 0.000114 -0.000581 5 C 0.039989 -0.181677 6 H 0.003802 -0.059385 7 C -0.021899 0.070248 8 H 0.000694 -0.000370 9 C -0.010029 -0.024496 10 H -0.002067 0.006922 11 C 0.000815 0.010530 12 H -0.000400 -0.000318 13 H 0.002137 0.000355 14 H 0.000274 0.001345 15 O -0.003259 0.016937 16 O -0.001674 0.003607 17 H 0.000953 -0.002504 18 H 0.002192 -0.002857 19 O 0.068422 -0.031440 20 O -0.031440 0.539384 Mulliken charges and spin densities: 1 2 1 C -1.094869 -0.008457 2 H 0.220051 0.000991 3 H 0.309038 -0.000349 4 H 0.271493 0.013455 5 C 0.926402 0.550440 6 H 0.455306 -0.080726 7 C -0.668418 -0.030807 8 H 0.347027 0.020625 9 C 0.650552 0.041975 10 H 0.370170 0.000825 11 C -1.143053 -0.004244 12 H 0.269974 -0.000411 13 H 0.244087 -0.000388 14 H 0.256497 -0.001324 15 O -0.543856 0.088462 16 O -0.316237 -0.007187 17 H 0.197524 0.004831 18 H 0.290570 0.003519 19 O -0.485638 0.046059 20 O -0.556622 0.362710 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.294287 0.005641 5 C 0.926402 0.550440 7 C -0.030820 -0.006663 9 C 1.020722 0.042800 11 C -0.372494 -0.006366 15 O -0.543856 0.088462 16 O -0.118713 -0.002356 19 O -0.485638 0.046059 20 O -0.101316 0.281984 APT charges: 1 1 C -2.350679 2 H 0.735903 3 H 0.460123 4 H 0.748770 5 C 0.675439 6 H 0.564310 7 C -1.243656 8 H 0.666899 9 C 0.324236 10 H 0.728437 11 C -2.567615 12 H 0.689221 13 H 0.834348 14 H 0.519430 15 O -0.361889 16 O -0.702831 17 H 0.641181 18 H 0.561735 19 O -0.373627 20 O -0.549737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.405882 5 C 0.675439 7 C -0.015022 9 C 1.052673 11 C -0.524616 15 O -0.361889 16 O -0.061649 19 O -0.373627 20 O 0.014573 Electronic spatial extent (au): = 1334.6094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0585 Y= 1.6027 Z= -1.8830 Tot= 2.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6356 YY= -51.7198 ZZ= -58.5642 XY= -0.3576 XZ= -6.8053 YZ= -2.9912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3376 YY= 3.2534 ZZ= -3.5910 XY= -0.3576 XZ= -6.8053 YZ= -2.9912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7018 YYY= -11.3674 ZZZ= -4.1709 XYY= -7.4649 XXY= 2.3612 XXZ= 5.9102 XZZ= -8.2477 YZZ= -3.7792 YYZ= 7.8472 XYZ= 7.1994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -963.5868 YYYY= -372.6715 ZZZZ= -343.4656 XXXY= 6.8901 XXXZ= -7.1833 YYYX= 18.1119 YYYZ= -13.4453 ZZZX= 0.6737 ZZZY= -5.5455 XXYY= -217.8913 XXZZ= -212.8642 YYZZ= -114.5831 XXYZ= -8.7542 YYXZ= -11.5663 ZZXY= 6.6364 N-N= 5.072943597582D+02 E-N=-2.181375469250D+03 KE= 4.946432875706D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.355 -4.163 94.036 4.846 -1.502 96.679 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00363 -4.08334 -1.45704 -1.36206 2 H(1) 0.00247 11.04880 3.94249 3.68548 3 H(1) 0.00147 6.57677 2.34675 2.19377 4 H(1) 0.01195 53.40680 19.05688 17.81459 5 C(13) 0.09995 112.36063 40.09307 37.47947 6 H(1) -0.01834 -81.98550 -29.25446 -27.34742 7 C(13) 0.02286 25.70050 9.17058 8.57276 8 H(1) 0.01407 62.90754 22.44697 20.98370 9 C(13) -0.00101 -1.14000 -0.40678 -0.38026 10 H(1) 0.00030 1.33780 0.47736 0.44624 11 C(13) -0.00196 -2.19841 -0.78445 -0.73331 12 H(1) -0.00013 -0.59572 -0.21257 -0.19871 13 H(1) -0.00009 -0.41036 -0.14643 -0.13688 14 H(1) 0.00001 0.03328 0.01188 0.01110 15 O(17) 0.01650 -10.00031 -3.56836 -3.33575 16 O(17) 0.02764 -16.75709 -5.97935 -5.58956 17 H(1) 0.00146 6.50581 2.32143 2.17010 18 H(1) -0.00017 -0.76826 -0.27414 -0.25626 19 O(17) 0.01436 -8.70397 -3.10579 -2.90333 20 O(17) 0.04096 -24.82891 -8.85957 -8.28203 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003633 0.011701 -0.008068 2 Atom 0.002673 0.002820 -0.005494 3 Atom -0.007363 0.012911 -0.005548 4 Atom -0.002463 0.003451 -0.000988 5 Atom -0.273629 -0.298015 0.571644 6 Atom 0.017322 -0.106519 0.089197 7 Atom -0.009890 -0.026951 0.036841 8 Atom -0.002550 -0.001663 0.004213 9 Atom 0.012231 -0.021233 0.009002 10 Atom 0.002967 -0.000916 -0.002051 11 Atom 0.001539 -0.002464 0.000925 12 Atom 0.001865 -0.001994 0.000130 13 Atom 0.002890 -0.002036 -0.000854 14 Atom 0.001370 -0.001481 0.000111 15 Atom -0.274804 -0.240992 0.515795 16 Atom -0.003117 0.003041 0.000076 17 Atom -0.003123 0.008357 -0.005234 18 Atom -0.003138 -0.000503 0.003641 19 Atom 0.187547 -0.156519 -0.031028 20 Atom 0.434279 -0.839407 0.405129 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.013085 0.005134 -0.008669 2 Atom -0.009644 -0.001763 0.003277 3 Atom 0.000056 0.000817 -0.000711 4 Atom -0.004806 0.003124 -0.004250 5 Atom -0.053866 0.244572 -0.183042 6 Atom -0.023850 0.151638 -0.027511 7 Atom -0.001302 -0.020438 0.004288 8 Atom 0.000247 -0.005749 -0.004087 9 Atom -0.002682 0.014639 -0.004503 10 Atom 0.005845 -0.002348 -0.003522 11 Atom -0.000340 -0.001938 -0.000192 12 Atom 0.000016 -0.002090 -0.000182 13 Atom -0.000240 -0.001894 -0.000102 14 Atom -0.001899 -0.002083 0.001131 15 Atom 0.012316 0.133803 0.176072 16 Atom 0.004385 0.006523 -0.028734 17 Atom 0.003854 0.000995 -0.002611 18 Atom -0.004669 -0.005359 0.006702 19 Atom 0.088598 0.227096 0.004826 20 Atom 0.039799 1.264203 0.060383 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 -0.4883 0.0503 0.8712 1 C(13) Bbb -0.0111 -1.486 -0.530 -0.496 0.7331 0.5652 0.3783 Bcc 0.0225 3.022 1.078 1.008 -0.4734 0.8234 -0.3128 Baa -0.0076 -4.075 -1.454 -1.359 0.5067 0.6461 -0.5707 2 H(1) Bbb -0.0054 -2.903 -1.036 -0.968 0.5240 0.2948 0.7990 Bcc 0.0131 6.978 2.490 2.328 -0.6846 0.7040 0.1892 Baa -0.0077 -4.098 -1.462 -1.367 0.9321 -0.0150 -0.3618 3 H(1) Bbb -0.0053 -2.805 -1.001 -0.936 0.3621 0.0354 0.9315 Bcc 0.0129 6.903 2.463 2.303 0.0012 0.9993 -0.0384 Baa -0.0054 -2.862 -1.021 -0.955 0.8898 0.3365 -0.3084 4 H(1) Bbb -0.0035 -1.894 -0.676 -0.632 0.0769 0.5555 0.8280 Bcc 0.0089 4.755 1.697 1.586 -0.4499 0.7604 -0.4684 Baa -0.3422 -45.924 -16.387 -15.319 0.8344 0.5389 -0.1154 5 C(13) Bbb -0.3325 -44.616 -15.920 -14.882 -0.4884 0.8201 0.2982 Bcc 0.6747 90.540 32.307 30.201 0.2553 -0.1924 0.9475 Baa -0.1110 -59.211 -21.128 -19.751 0.2187 0.9753 -0.0316 6 H(1) Bbb -0.1023 -54.562 -19.469 -18.200 0.7562 -0.1898 -0.6262 Bcc 0.2132 113.773 40.597 37.950 0.6167 -0.1130 0.7790 Baa -0.0272 -3.655 -1.304 -1.219 -0.0061 0.9976 -0.0687 7 C(13) Bbb -0.0176 -2.356 -0.841 -0.786 0.9365 0.0298 0.3495 Bcc 0.0448 6.011 2.145 2.005 -0.3507 0.0622 0.9344 Baa -0.0067 -3.550 -1.267 -1.184 0.7349 0.4075 0.5421 8 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 -0.5237 0.8489 0.0719 Bcc 0.0088 4.703 1.678 1.569 -0.4308 -0.3367 0.8373 Baa -0.0219 -2.939 -1.049 -0.980 0.0200 0.9907 0.1349 9 C(13) Bbb -0.0040 -0.534 -0.190 -0.178 -0.6756 -0.0860 0.7322 Bcc 0.0259 3.472 1.239 1.158 0.7370 -0.1058 0.6676 Baa -0.0059 -3.173 -1.132 -1.059 -0.3910 0.7876 0.4762 10 H(1) Bbb -0.0027 -1.454 -0.519 -0.485 0.5518 -0.2135 0.8062 Bcc 0.0087 4.627 1.651 1.544 0.7366 0.5780 -0.3512 Baa -0.0025 -0.341 -0.122 -0.114 0.1462 0.9798 0.1361 11 C(13) Bbb -0.0007 -0.088 -0.031 -0.029 0.6312 -0.1983 0.7498 Bcc 0.0032 0.429 0.153 0.143 0.7617 -0.0237 -0.6475 Baa -0.0020 -1.080 -0.385 -0.360 0.0851 0.9825 0.1657 12 H(1) Bbb -0.0012 -0.661 -0.236 -0.221 0.5496 -0.1849 0.8147 Bcc 0.0033 1.741 0.621 0.581 0.8311 0.0218 -0.5557 Baa -0.0021 -1.129 -0.403 -0.377 0.1686 0.9295 0.3280 13 H(1) Bbb -0.0016 -0.838 -0.299 -0.280 0.3467 -0.3674 0.8631 Bcc 0.0037 1.967 0.702 0.656 0.9227 -0.0318 -0.3842 Baa -0.0024 -1.299 -0.464 -0.433 0.4199 0.9057 -0.0588 14 H(1) Bbb -0.0014 -0.744 -0.265 -0.248 0.5093 -0.1815 0.8412 Bcc 0.0038 2.043 0.729 0.681 0.7512 -0.3832 -0.5375 Baa -0.3063 22.161 7.908 7.392 0.8347 0.4948 -0.2418 15 O(17) Bbb -0.2694 19.493 6.955 6.502 -0.5285 0.8431 -0.0990 Bcc 0.5757 -41.654 -14.863 -13.894 0.1549 0.2104 0.9653 Baa -0.0295 2.134 0.762 0.712 -0.2822 0.6562 0.6999 16 O(17) Bbb -0.0009 0.064 0.023 0.021 0.9585 0.2235 0.1769 Bcc 0.0304 -2.199 -0.784 -0.733 -0.0404 0.7207 -0.6920 Baa -0.0067 -3.594 -1.282 -1.199 -0.5142 0.2720 0.8134 17 H(1) Bbb -0.0031 -1.666 -0.594 -0.556 0.8137 -0.1451 0.5629 Bcc 0.0099 5.260 1.877 1.755 0.2711 0.9513 -0.1467 Baa -0.0067 -3.570 -1.274 -1.191 0.8364 0.5419 0.0824 18 H(1) Bbb -0.0052 -2.790 -0.996 -0.931 0.3447 -0.6370 0.6895 Bcc 0.0119 6.360 2.270 2.122 -0.4261 0.5483 0.7196 Baa -0.2138 15.474 5.521 5.161 -0.4696 0.6781 0.5654 19 O(17) Bbb -0.1286 9.305 3.320 3.104 0.2616 0.7185 -0.6445 Bcc 0.3424 -24.778 -8.842 -8.265 0.8433 0.1547 0.5148 Baa -0.8580 62.086 22.154 20.710 0.5096 0.6683 -0.5420 20 O(17) Bbb -0.8279 59.909 21.377 19.984 -0.4849 0.7434 0.4607 Bcc 1.6860 -121.996 -43.531 -40.693 0.7108 0.0280 0.7029 --------------------------------------------------------------------------------- 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 0.000893243 -0.000268943 0.000270251 2 1 0.003180245 -0.000898154 -0.002439965 3 1 -0.002146076 -0.003089661 -0.000873338 4 1 0.001908897 -0.001825211 0.003508134 5 6 -0.005688019 -0.002960519 -0.006401519 6 1 0.009412136 -0.000653452 0.007779192 7 6 0.001157462 0.000801487 0.001045413 8 1 -0.000431174 -0.002394611 0.003612362 9 6 -0.002049865 -0.004495313 0.005255480 10 1 -0.000793099 -0.002862629 -0.001263389 11 6 -0.001030281 0.000649133 0.000050250 12 1 -0.000915099 -0.001910746 0.003421390 13 1 -0.003625523 -0.000247381 -0.001926924 14 1 -0.000289689 0.003626985 0.001086360 15 8 0.012588824 -0.009509131 0.002070069 16 8 -0.005984646 0.013834400 0.011139355 17 1 0.001620044 0.003427402 -0.011524061 18 1 0.000262806 0.003188251 0.001662572 19 8 -0.009647535 0.011014391 0.000693183 20 8 0.001577349 -0.005426297 -0.017164814 ------------------------------------------------------------------- Cartesian Forces: Max 0.017164814 RMS 0.005359171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017749502 RMS 0.004125279 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 --- -0.17398 0.00087 0.00197 0.00258 0.00423 Eigenvalues --- 0.01071 0.02164 0.02643 0.03523 0.03642 Eigenvalues --- 0.03936 0.04316 0.04427 0.04486 0.05532 Eigenvalues --- 0.05626 0.05805 0.07143 0.07386 0.10318 Eigenvalues --- 0.11518 0.12090 0.12300 0.12883 0.14118 Eigenvalues --- 0.14567 0.14974 0.16762 0.17658 0.18580 Eigenvalues --- 0.19589 0.22026 0.23762 0.24370 0.26106 Eigenvalues --- 0.27189 0.28477 0.29395 0.30301 0.31595 Eigenvalues --- 0.31974 0.32472 0.32883 0.33076 0.33206 Eigenvalues --- 0.33396 0.33783 0.33816 0.33943 0.42503 Eigenvalues --- 0.47503 0.57909 0.78629 1.56011 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94800 0.15932 0.09420 -0.08701 0.08537 D14 D12 A10 D7 D33 1 -0.06763 0.05687 -0.05308 -0.05035 -0.04808 RFO step: Lambda0=5.785363755D-04 Lambda=-4.50615302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05524374 RMS(Int)= 0.00285723 Iteration 2 RMS(Cart)= 0.00272664 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00001429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06825 -0.00405 0.00000 -0.01176 -0.01176 2.05649 R2 2.06899 -0.00378 0.00000 -0.01080 -0.01080 2.05819 R3 2.07743 -0.00429 0.00000 -0.01291 -0.01291 2.06453 R4 2.85845 -0.00709 0.00000 -0.01867 -0.01867 2.83978 R5 2.88154 -0.00777 0.00000 -0.01901 -0.01901 2.86253 R6 2.64471 -0.01140 0.00000 -0.02097 -0.02097 2.62374 R7 2.26492 -0.01222 0.00000 0.04868 0.04868 2.31360 R8 2.08010 -0.00431 0.00000 -0.01396 -0.01396 2.06614 R9 2.92464 -0.00733 0.00000 -0.02105 -0.02105 2.90360 R10 2.06532 -0.00358 0.00000 -0.00982 -0.00982 2.05550 R11 2.07624 -0.00318 0.00000 -0.00807 -0.00807 2.06817 R12 2.87696 -0.00672 0.00000 -0.02035 -0.02035 2.85661 R13 2.71402 -0.01004 0.00000 -0.02907 -0.02907 2.68495 R14 2.07084 -0.00400 0.00000 -0.01202 -0.01202 2.05882 R15 2.06827 -0.00408 0.00000 -0.01163 -0.01163 2.05664 R16 2.07035 -0.00374 0.00000 -0.01065 -0.01065 2.05970 R17 2.74322 -0.01775 0.00000 -0.06834 -0.06834 2.67488 R18 1.84742 -0.01209 0.00000 -0.02332 -0.02332 1.82410 R19 2.69048 -0.01566 0.00000 -0.07016 -0.07016 2.62032 A1 1.89345 0.00072 0.00000 0.00326 0.00326 1.89670 A2 1.89110 0.00092 0.00000 0.00546 0.00546 1.89656 A3 1.94239 -0.00053 0.00000 -0.00180 -0.00180 1.94059 A4 1.89014 0.00083 0.00000 0.00256 0.00254 1.89268 A5 1.91176 -0.00086 0.00000 -0.00495 -0.00496 1.90680 A6 1.93377 -0.00099 0.00000 -0.00416 -0.00417 1.92960 A7 2.06398 -0.00133 0.00000 -0.01523 -0.01523 2.04875 A8 1.86767 0.00134 0.00000 0.01547 0.01548 1.88316 A9 2.04071 0.00035 0.00000 0.00186 0.00191 2.04262 A10 1.91144 0.00014 0.00000 0.00200 0.00199 1.91344 A11 1.96462 -0.00190 0.00000 -0.01172 -0.01173 1.95288 A12 1.90150 0.00075 0.00000 0.00493 0.00489 1.90640 A13 1.89793 0.00080 0.00000 0.00310 0.00310 1.90103 A14 1.89309 0.00001 0.00000 0.00431 0.00430 1.89739 A15 1.89396 0.00025 0.00000 -0.00213 -0.00213 1.89183 A16 1.92698 0.00026 0.00000 -0.00399 -0.00399 1.92299 A17 1.97285 -0.00154 0.00000 -0.00516 -0.00515 1.96770 A18 1.89064 0.00060 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 1.88250 A21 1.86012 0.00021 0.00000 0.00925 0.00922 1.86934 A22 1.92070 -0.00039 0.00000 -0.00247 -0.00248 1.91822 A23 1.92877 -0.00044 0.00000 0.00161 0.00162 1.93039 A24 1.93331 -0.00079 0.00000 -0.00545 -0.00545 1.92786 A25 1.89320 0.00051 0.00000 0.00275 0.00276 1.89596 A26 1.89139 0.00052 0.00000 0.00094 0.00092 1.89232 A27 1.89549 0.00065 0.00000 0.00283 0.00283 1.89832 A28 1.93231 -0.00423 0.00000 -0.00516 -0.00516 1.92715 A29 1.76489 -0.00117 0.00000 0.01998 0.01998 1.78487 A30 1.88191 -0.00137 0.00000 0.00627 0.00627 1.88818 A31 1.74215 -0.00007 0.00000 0.00675 0.00675 1.74890 D1 -3.02271 0.00038 0.00000 0.00588 0.00586 -3.01685 D2 0.91146 -0.00028 0.00000 0.00138 0.00140 0.91285 D3 -0.92905 0.00038 0.00000 0.00557 0.00555 -0.92350 D4 3.00512 -0.00028 0.00000 0.00107 0.00108 3.00620 D5 1.15510 0.00024 0.00000 0.00300 0.00299 1.15808 D6 -1.19392 -0.00042 0.00000 -0.00150 -0.00148 -1.19540 D7 -0.48579 -0.00024 0.00000 0.02429 0.02429 -0.46150 D8 1.62773 -0.00038 0.00000 0.02184 0.02185 1.64958 D9 -2.55382 -0.00077 0.00000 0.01500 0.01498 -2.53884 D10 1.78662 0.00081 0.00000 0.03403 0.03403 1.82066 D11 -2.38304 0.00066 0.00000 0.03158 0.03159 -2.35145 D12 -0.28141 0.00027 0.00000 0.02473 0.02472 -0.25669 D13 -3.09757 -0.00011 0.00000 0.02085 0.02089 -3.07668 D14 0.82441 0.00013 0.00000 0.02549 0.02545 0.84987 D15 -1.16200 -0.00004 0.00000 0.00080 0.00081 -1.16119 D16 2.94836 0.00016 0.00000 0.00486 0.00487 2.95322 D17 0.89118 0.00043 0.00000 -0.00002 -0.00002 0.89117 D18 0.95923 -0.00054 0.00000 -0.00217 -0.00217 0.95706 D19 -1.21360 -0.00034 0.00000 0.00189 0.00189 -1.21172 D20 3.01241 -0.00008 0.00000 -0.00299 -0.00299 3.00941 D21 3.01522 0.00005 0.00000 0.00352 0.00351 3.01873 D22 0.84239 0.00026 0.00000 0.00758 0.00756 0.84995 D23 -1.21479 0.00052 0.00000 0.00270 0.00268 -1.21210 D24 1.05471 -0.00021 0.00000 -0.00688 -0.00687 1.04784 D25 -3.13798 -0.00011 0.00000 -0.00401 -0.00401 3.14120 D26 -1.03644 -0.00011 0.00000 -0.00298 -0.00298 -1.03942 D27 -1.11620 0.00016 0.00000 0.00056 0.00058 -1.11563 D28 0.97430 0.00027 0.00000 0.00343 0.00344 0.97773 D29 3.07583 0.00027 0.00000 0.00446 0.00447 3.08030 D30 3.12965 -0.00022 0.00000 -0.01039 -0.01040 3.11924 D31 -1.06304 -0.00011 0.00000 -0.00753 -0.00755 -1.07058 D32 1.03850 -0.00011 0.00000 -0.00649 -0.00651 1.03199 D33 -1.20912 -0.00114 0.00000 -0.01438 -0.01438 -1.22350 D34 0.87469 -0.00052 0.00000 -0.01994 -0.01996 0.85474 D35 2.94622 0.00024 0.00000 -0.01058 -0.01056 2.93566 D36 1.59269 -0.00144 0.00000 -0.17266 -0.17266 1.42003 D37 0.91723 -0.00068 0.00000 -0.01817 -0.01817 0.89906 Item Value Threshold Converged? Maximum Force 0.017750 0.000450 NO RMS Force 0.004125 0.000300 NO Maximum Displacement 0.327261 0.001800 NO RMS Displacement 0.054771 0.001200 NO Predicted change in Energy=-2.078273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601894 1.810647 -0.125450 2 1 0 -2.406604 1.896905 0.602069 3 1 0 -0.818811 2.521475 0.134829 4 1 0 -1.992517 2.072492 -1.111557 5 6 0 -1.026882 0.422315 -0.137246 6 1 0 -0.499940 0.239517 1.046946 7 6 0 0.210926 0.187971 -0.978372 8 1 0 0.239753 0.910207 -1.798716 9 6 0 1.499129 0.321422 -0.151562 10 1 0 1.628758 1.355981 0.181084 11 6 0 2.723861 -0.158648 -0.896321 12 1 0 2.856309 0.424263 -1.807165 13 1 0 3.614327 -0.048365 -0.280398 14 1 0 2.615548 -1.207722 -1.171458 15 8 0 -2.076323 -0.472823 -0.295741 16 8 0 -1.603247 -1.805234 -0.228782 17 1 0 -1.540094 -1.952834 0.723046 18 1 0 0.174528 -0.815049 -1.397619 19 8 0 1.366229 -0.494449 1.004036 20 8 0 0.422289 0.086158 1.837447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088247 0.000000 3 H 1.089147 1.769035 0.000000 4 H 1.092500 1.771670 1.769929 0.000000 5 C 1.502745 2.150496 2.126920 2.145884 0.000000 6 H 2.248836 2.565193 2.478098 3.201050 1.308966 7 C 2.578153 3.502815 2.782951 2.902468 1.514787 8 H 2.646181 3.706824 2.730447 2.608854 2.145433 9 C 3.440177 4.278417 3.208598 4.022366 2.528065 10 H 3.276858 4.093161 2.711293 3.911258 2.832929 11 C 4.815031 5.726442 4.560357 5.221928 3.870632 12 H 4.962439 5.972548 4.655765 5.168330 4.227032 13 H 5.539756 6.388617 5.140934 6.051905 4.667210 14 H 5.290700 6.164910 5.235276 5.656647 4.122367 15 O 2.338443 2.555535 3.276057 2.674175 1.388424 16 O 3.617357 3.878341 4.412251 3.995946 2.302727 17 H 3.858439 3.947906 4.570086 4.446763 2.577755 18 H 3.415900 4.244489 3.803619 3.621576 2.136118 19 O 3.924151 4.484910 3.824359 4.727166 2.805345 20 O 3.305170 3.578770 3.220250 4.298074 2.472349 6 7 8 9 10 6 H 0.000000 7 C 2.147068 0.000000 8 H 3.015752 1.093352 0.000000 9 C 2.332254 1.536518 2.155414 0.000000 10 H 2.554909 2.172287 2.459198 1.094427 0.000000 11 C 3.785197 2.538054 2.850888 1.511656 2.157349 12 H 4.409590 2.782225 2.661311 2.143253 2.515574 13 H 4.332656 3.482263 3.822552 2.151140 2.475406 14 H 4.089264 2.787014 3.243991 2.150549 3.061976 15 O 2.189799 2.476721 3.088027 3.665443 4.159268 16 O 2.650618 2.797495 3.637988 3.762095 4.539507 17 H 2.448108 3.247143 4.210004 3.895388 4.613415 18 H 2.746437 1.087724 1.772467 2.144479 3.052943 19 O 2.005775 2.393817 3.331279 1.420814 2.042122 20 O 1.224303 2.825575 3.732835 2.274003 2.410717 11 12 13 14 15 11 C 0.000000 12 H 1.089479 0.000000 13 H 1.088326 1.768895 0.000000 14 H 1.089949 1.767898 1.770778 0.000000 15 O 4.847801 5.236413 5.706479 4.829142 0.000000 16 O 4.677683 5.229683 5.505663 4.363931 1.415487 17 H 4.901303 5.601867 5.585871 4.627494 1.875073 18 H 2.679788 2.982544 3.697054 2.482724 2.529345 19 O 2.359509 3.311679 2.627300 2.608127 3.679817 20 O 3.581990 4.395676 3.833076 3.941830 3.332569 16 17 18 19 20 16 O 0.000000 17 H 0.965272 0.000000 18 H 2.346728 2.954945 0.000000 19 O 3.472144 3.263825 2.700163 0.000000 20 O 3.456799 3.041434 3.367375 1.386615 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 -1.614470 1.802397 0.124803 2 1 0 -2.424074 1.776299 0.851536 3 1 0 -0.840400 2.476409 0.489170 4 1 0 -2.002355 2.198326 -0.816655 5 6 0 -1.024761 0.435545 -0.080630 6 1 0 -0.502502 0.090938 1.069102 7 6 0 0.220107 0.335454 -0.937873 8 1 0 0.245854 1.167482 -1.646737 9 6 0 1.502215 0.362149 -0.091485 10 1 0 1.619054 1.339940 0.386054 11 6 0 2.736070 0.004992 -0.888444 12 1 0 2.867406 0.713025 -1.706005 13 1 0 3.621886 0.034969 -0.256871 14 1 0 2.640379 -0.995155 -1.310980 15 8 0 -2.063788 -0.437970 -0.372378 16 8 0 -1.577037 -1.761685 -0.492608 17 1 0 -1.517615 -2.042820 0.428902 18 1 0 0.196639 -0.597877 -1.495982 19 8 0 1.371529 -0.611341 0.935136 20 8 0 0.416892 -0.164599 1.836131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1691551 1.1135530 1.0670232 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 513.8292644467 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 = 513.8171512753 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997307 -0.073189 0.002968 -0.003725 Ang= -8.41 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) = -497.828882968 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 -0.000145651 0.000137340 -0.000143923 2 1 -0.000001978 -0.000009713 0.000028591 3 1 0.000015554 0.000014246 0.000000169 4 1 -0.000018467 0.000032731 -0.000018564 5 6 -0.000471355 0.000516357 -0.000272863 6 1 0.000092959 -0.000149635 0.000501844 7 6 -0.000024510 -0.000070705 -0.000257640 8 1 0.000097686 0.000069885 0.000049208 9 6 0.000237434 0.000159198 -0.000352039 10 1 -0.000060192 -0.000020936 -0.000002525 11 6 0.000140932 0.000002276 -0.000032078 12 1 -0.000033304 -0.000013578 -0.000016272 13 1 0.000027752 0.000014972 -0.000004252 14 1 -0.000007372 -0.000012614 0.000007109 15 8 -0.000620806 0.001523120 -0.000725721 16 8 0.000141663 -0.001914338 -0.000140261 17 1 0.000304005 -0.000072934 0.000530921 18 1 0.000024066 0.000050381 -0.000129625 19 8 0.000568185 -0.000690458 -0.000504947 20 8 -0.000266601 0.000434405 0.001482866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914338 RMS 0.000448729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003244668 RMS 0.000712512 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 --- -0.17117 -0.00197 0.00197 0.00252 0.00338 Eigenvalues --- 0.01066 0.02160 0.02642 0.03529 0.03637 Eigenvalues --- 0.03936 0.04319 0.04427 0.04484 0.05532 Eigenvalues --- 0.05626 0.05802 0.07144 0.07385 0.10316 Eigenvalues --- 0.11519 0.12089 0.12299 0.12879 0.14118 Eigenvalues --- 0.14568 0.14978 0.16833 0.17759 0.18580 Eigenvalues --- 0.19635 0.22058 0.23803 0.24391 0.26112 Eigenvalues --- 0.27305 0.28602 0.29479 0.30363 0.31589 Eigenvalues --- 0.31966 0.32465 0.32890 0.33077 0.33205 Eigenvalues --- 0.33396 0.33779 0.33820 0.33991 0.42711 Eigenvalues --- 0.47562 0.57919 0.78648 1.56799 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94885 0.15303 0.09175 -0.08840 0.08402 D14 D12 A10 D7 D33 1 -0.06757 0.06008 -0.05252 -0.04839 -0.04811 RFO step: Lambda0=1.435098886D-05 Lambda=-2.16060606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13089597 RMS(Int)= 0.04294032 Iteration 2 RMS(Cart)= 0.03908837 RMS(Int)= 0.02128798 Iteration 3 RMS(Cart)= 0.03662734 RMS(Int)= 0.00368589 Iteration 4 RMS(Cart)= 0.00341172 RMS(Int)= 0.00002149 Iteration 5 RMS(Cart)= 0.00001483 RMS(Int)= 0.00001969 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00002 0.00000 -0.00063 -0.00063 2.05586 R2 2.05819 0.00002 0.00000 0.00055 0.00055 2.05874 R3 2.06453 0.00003 0.00000 0.00002 0.00002 2.06455 R4 2.83978 0.00022 0.00000 -0.00044 -0.00044 2.83933 R5 2.86253 0.00027 0.00000 0.00727 0.00727 2.86980 R6 2.62374 0.00047 0.00000 -0.00089 -0.00089 2.62285 R7 2.31360 -0.00041 0.00000 0.02735 0.02735 2.34095 R8 2.06614 0.00001 0.00000 -0.00235 -0.00235 2.06378 R9 2.90360 0.00114 0.00000 0.00441 0.00441 2.90801 R10 2.05550 0.00000 0.00000 0.00054 0.00054 2.05604 R11 2.06817 -0.00003 0.00000 -0.00149 -0.00149 2.06667 R12 2.85661 0.00013 0.00000 -0.00045 -0.00045 2.85616 R13 2.68495 0.00140 0.00000 0.00588 0.00588 2.69083 R14 2.05882 0.00000 0.00000 -0.00019 -0.00019 2.05863 R15 2.05664 0.00002 0.00000 -0.00039 -0.00039 2.05625 R16 2.05970 0.00001 0.00000 -0.00011 -0.00011 2.05959 R17 2.67488 0.00204 0.00000 0.01896 0.01896 2.69385 R18 1.82410 0.00056 0.00000 0.01029 0.01029 1.83439 R19 2.62032 0.00143 0.00000 0.01224 0.01224 2.63257 A1 1.89670 0.00000 0.00000 0.00313 0.00313 1.89984 A2 1.89656 0.00000 0.00000 0.00071 0.00071 1.89727 A3 1.94059 -0.00003 0.00000 -0.00018 -0.00018 1.94041 A4 1.89268 -0.00002 0.00000 -0.00282 -0.00283 1.88985 A5 1.90680 0.00000 0.00000 0.00038 0.00038 1.90718 A6 1.92960 0.00005 0.00000 -0.00122 -0.00122 1.92838 A7 2.04875 -0.00011 0.00000 0.00777 0.00775 2.05650 A8 1.88316 0.00005 0.00000 0.01170 0.01169 1.89485 A9 2.04262 -0.00003 0.00000 -0.00684 -0.00695 2.03567 A10 1.91344 -0.00088 0.00000 0.00030 0.00031 1.91374 A11 1.95288 0.00250 0.00000 0.00702 0.00702 1.95991 A12 1.90640 -0.00052 0.00000 -0.00711 -0.00711 1.89929 A13 1.90103 -0.00074 0.00000 -0.00376 -0.00376 1.89727 A14 1.89739 0.00031 0.00000 0.00395 0.00394 1.90133 A15 1.89183 -0.00070 0.00000 -0.00041 -0.00039 1.89144 A16 1.92299 0.00015 0.00000 -0.00328 -0.00329 1.91970 A17 1.96770 -0.00129 0.00000 0.00134 0.00134 1.96904 A18 1.88532 0.00201 0.00000 -0.00258 -0.00259 1.88273 A19 1.93263 0.00041 0.00000 0.00393 0.00393 1.93656 A20 1.88250 -0.00030 0.00000 -0.00368 -0.00369 1.87881 A21 1.86934 -0.00093 0.00000 0.00406 0.00407 1.87341 A22 1.91822 -0.00003 0.00000 -0.00262 -0.00262 1.91560 A23 1.93039 0.00003 0.00000 0.00278 0.00278 1.93317 A24 1.92786 -0.00002 0.00000 -0.00131 -0.00132 1.92654 A25 1.89596 0.00001 0.00000 0.00136 0.00136 1.89732 A26 1.89232 0.00001 0.00000 -0.00154 -0.00155 1.89077 A27 1.89832 0.00000 0.00000 0.00133 0.00133 1.89966 A28 1.92715 0.00046 0.00000 -0.00213 -0.00213 1.92502 A29 1.78487 0.00014 0.00000 0.02080 0.02080 1.80568 A30 1.88818 0.00324 0.00000 0.00047 0.00047 1.88865 A31 1.74890 0.00059 0.00000 -0.00891 -0.00891 1.73999 D1 -3.01685 -0.00003 0.00000 0.01091 0.01096 -3.00589 D2 0.91285 0.00006 0.00000 0.00123 0.00118 0.91403 D3 -0.92350 -0.00005 0.00000 0.01494 0.01498 -0.90852 D4 3.00620 0.00005 0.00000 0.00526 0.00521 3.01141 D5 1.15808 -0.00004 0.00000 0.01095 0.01100 1.16908 D6 -1.19540 0.00005 0.00000 0.00127 0.00123 -1.19417 D7 -0.46150 -0.00005 0.00000 0.16567 0.16570 -0.29580 D8 1.64958 0.00005 0.00000 0.16575 0.16578 1.81536 D9 -2.53884 0.00041 0.00000 0.16496 0.16498 -2.37386 D10 1.82066 -0.00012 0.00000 0.18527 0.18525 2.00590 D11 -2.35145 -0.00002 0.00000 0.18535 0.18533 -2.16612 D12 -0.25669 0.00034 0.00000 0.18456 0.18453 -0.07215 D13 -3.07668 0.00019 0.00000 0.07112 0.07109 -3.00559 D14 0.84987 0.00033 0.00000 0.05399 0.05401 0.90388 D15 -1.16119 -0.00013 0.00000 -0.02902 -0.02903 -1.19021 D16 2.95322 0.00016 0.00000 -0.03265 -0.03265 2.92058 D17 0.89117 0.00077 0.00000 -0.03679 -0.03678 0.85438 D18 0.95706 -0.00013 0.00000 -0.02666 -0.02667 0.93039 D19 -1.21172 0.00016 0.00000 -0.03029 -0.03029 -1.24200 D20 3.00941 0.00077 0.00000 -0.03443 -0.03443 2.97499 D21 3.01873 -0.00058 0.00000 -0.02428 -0.02428 2.99445 D22 0.84995 -0.00028 0.00000 -0.02790 -0.02790 0.82205 D23 -1.21210 0.00033 0.00000 -0.03204 -0.03204 -1.24414 D24 1.04784 -0.00055 0.00000 -0.01989 -0.01989 1.02795 D25 3.14120 -0.00054 0.00000 -0.01812 -0.01812 3.12308 D26 -1.03942 -0.00053 0.00000 -0.01549 -0.01550 -1.05491 D27 -1.11563 -0.00010 0.00000 -0.01956 -0.01956 -1.13518 D28 0.97773 -0.00009 0.00000 -0.01779 -0.01779 0.95994 D29 3.08030 -0.00008 0.00000 -0.01516 -0.01516 3.06514 D30 3.11924 0.00058 0.00000 -0.01966 -0.01966 3.09958 D31 -1.07058 0.00059 0.00000 -0.01789 -0.01789 -1.08848 D32 1.03199 0.00060 0.00000 -0.01526 -0.01527 1.01672 D33 -1.22350 -0.00153 0.00000 -0.03576 -0.03577 -1.25927 D34 0.85474 -0.00041 0.00000 -0.04311 -0.04310 0.81164 D35 2.93566 -0.00059 0.00000 -0.03823 -0.03824 2.89742 D36 1.42003 -0.00046 0.00000 -0.59304 -0.59304 0.82699 D37 0.89906 0.00050 0.00000 -0.03234 -0.03234 0.86672 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 1.104434 0.001800 NO RMS Displacement 0.173697 0.001200 NO Predicted change in Energy=-1.052483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695416 1.827665 -0.177721 2 1 0 -2.497585 1.892444 0.554324 3 1 0 -0.948237 2.586902 0.050676 4 1 0 -2.106644 2.038440 -1.167695 5 6 0 -1.047955 0.472006 -0.154938 6 1 0 -0.515229 0.300837 1.048064 7 6 0 0.206073 0.271199 -0.987607 8 1 0 0.290380 1.073392 -1.723865 9 6 0 1.481778 0.254983 -0.127156 10 1 0 1.662975 1.248898 0.291583 11 6 0 2.692450 -0.242015 -0.883227 12 1 0 2.869686 0.391216 -1.751760 13 1 0 3.577388 -0.222118 -0.250379 14 1 0 2.530733 -1.262454 -1.230230 15 8 0 -2.038077 -0.492763 -0.278588 16 8 0 -1.488622 -1.793281 -0.081446 17 1 0 -0.955653 -1.693680 0.723734 18 1 0 0.132264 -0.680671 -1.509390 19 8 0 1.264243 -0.638415 0.960082 20 8 0 0.370792 -0.038358 1.844607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087916 0.000000 3 H 1.089440 1.770991 0.000000 4 H 1.092513 1.771863 1.768373 0.000000 5 C 1.502510 2.149913 2.127205 2.144812 0.000000 6 H 2.286174 2.589736 2.531476 3.234417 1.326766 7 C 2.587308 3.509381 2.787999 2.916202 1.518634 8 H 2.627332 3.692389 2.640810 2.643173 2.148101 9 C 3.545483 4.356722 3.372602 4.140074 2.539177 10 H 3.440059 4.218228 2.943929 4.118604 2.855185 11 C 4.902517 5.793007 4.704205 5.320968 3.876965 12 H 5.037970 6.031526 4.758818 5.274310 4.231345 13 H 5.657680 6.482609 5.335027 6.185452 4.678110 14 H 5.340126 6.198548 5.344295 5.692546 4.119661 15 O 2.347760 2.567898 3.283367 2.683692 1.387952 16 O 3.628124 3.873859 4.415368 4.030382 2.308921 17 H 3.709412 3.907242 4.333179 4.339470 2.338969 18 H 3.377204 4.218524 3.778666 3.538789 2.134507 19 O 4.016930 4.552059 4.015564 4.801653 2.796884 20 O 3.441085 3.690584 3.442385 4.418681 2.504294 6 7 8 9 10 6 H 0.000000 7 C 2.159886 0.000000 8 H 2.988216 1.092107 0.000000 9 C 2.317602 1.538851 2.153765 0.000000 10 H 2.493122 2.171355 2.444760 1.093637 0.000000 11 C 3.783355 2.540935 2.864770 1.511415 2.159356 12 H 4.393726 2.773656 2.668139 2.141071 2.523296 13 H 4.325384 3.486062 3.828045 2.152763 2.474386 14 H 4.112467 2.795532 3.273994 2.149347 3.061994 15 O 2.169993 2.474380 3.156482 3.601588 4.129923 16 O 2.570722 2.820496 3.752360 3.608428 4.396199 17 H 2.068153 2.852901 3.898721 3.234559 3.962667 18 H 2.814813 1.088008 1.774187 2.146441 3.051199 19 O 2.014064 2.395957 3.329004 1.423927 2.041526 20 O 1.238776 2.853838 3.738509 2.282146 2.395548 11 12 13 14 15 11 C 0.000000 12 H 1.089378 0.000000 13 H 1.088122 1.769510 0.000000 14 H 1.089890 1.766779 1.771410 0.000000 15 O 4.775599 5.199788 5.622054 4.729912 0.000000 16 O 4.531075 5.153332 5.306745 4.213869 1.425523 17 H 4.242441 5.010796 4.864447 4.019803 1.902233 18 H 2.671900 2.949774 3.696520 2.483758 2.502112 19 O 2.365311 3.315370 2.643701 2.605933 3.529990 20 O 3.587848 4.400326 3.834709 3.952010 3.243006 16 17 18 19 20 16 O 0.000000 17 H 0.970716 0.000000 18 H 2.429855 2.682646 0.000000 19 O 3.161765 2.469287 2.716882 0.000000 20 O 3.201071 2.399146 3.423267 1.393093 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 -1.839889 1.647035 0.469500 2 1 0 -2.655011 1.356338 1.128767 3 1 0 -1.169326 2.313086 1.011350 4 1 0 -2.254601 2.194979 -0.379826 5 6 0 -1.070454 0.446573 -0.004207 6 1 0 -0.541480 -0.138763 1.062505 7 6 0 0.208548 0.687788 -0.786651 8 1 0 0.228982 1.718039 -1.148403 9 6 0 1.467854 0.437519 0.061627 10 1 0 1.550522 1.199339 0.841907 11 6 0 2.729930 0.373760 -0.767513 12 1 0 2.860378 1.308227 -1.312030 13 1 0 3.600103 0.214636 -0.133883 14 1 0 2.668078 -0.438900 -1.491128 15 8 0 -1.965426 -0.468187 -0.541467 16 8 0 -1.301154 -1.694091 -0.838144 17 1 0 -0.791236 -1.875500 -0.032312 18 1 0 0.230391 0.013358 -1.640132 19 8 0 1.318167 -0.824252 0.704352 20 8 0 0.360572 -0.691082 1.707341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1644978 1.1634087 1.0774390 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 516.2619908955 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 = 516.2497590831 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990730 -0.130243 0.014542 -0.035763 Ang= -15.61 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) = -497.827789113 A.U. after 17 cycles NFock= 17 Conv=0.92D-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 0.000269801 -0.000393897 0.000122153 2 1 -0.000022487 -0.000045368 -0.000028936 3 1 -0.000131766 -0.000030244 0.000060761 4 1 -0.000022047 -0.000018468 -0.000072634 5 6 -0.002330686 -0.001806768 0.000222524 6 1 0.001677157 -0.000310178 0.001327742 7 6 0.000950036 -0.000290048 0.001098920 8 1 -0.000423096 0.000057609 -0.000085637 9 6 -0.000676868 -0.000617867 0.000008856 10 1 0.000344138 -0.000061505 0.000046879 11 6 -0.000364322 -0.000133803 0.000073461 12 1 0.000121826 0.000057391 -0.000065001 13 1 -0.000013470 0.000009880 0.000066297 14 1 0.000071790 -0.000114012 -0.000007299 15 8 0.005018271 0.000748323 0.003842614 16 8 0.000856294 0.001981173 -0.002518296 17 1 -0.002443419 -0.000805486 0.000847087 18 1 -0.000076071 -0.000240360 -0.000605802 19 8 0.001309780 0.000710582 -0.000409576 20 8 -0.004114859 0.001303045 -0.003924114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018271 RMS 0.001371951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006588738 RMS 0.001692825 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 --- -0.17116 0.00094 0.00203 0.00259 0.00822 Eigenvalues --- 0.01088 0.02160 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 0.10317 Eigenvalues --- 0.11520 0.12089 0.12299 0.12879 0.14119 Eigenvalues --- 0.14568 0.14978 0.16835 0.17766 0.18580 Eigenvalues --- 0.19635 0.22059 0.23803 0.24399 0.26178 Eigenvalues --- 0.27316 0.28608 0.29481 0.30362 0.31592 Eigenvalues --- 0.31967 0.32466 0.32890 0.33077 0.33205 Eigenvalues --- 0.33396 0.33779 0.33820 0.33991 0.42712 Eigenvalues --- 0.47563 0.57919 0.78709 1.57390 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94880 0.15305 0.09192 -0.08828 0.08426 D14 D12 A10 D33 D7 1 -0.06736 0.06005 -0.05255 -0.04806 -0.04804 RFO step: Lambda0=1.389735246D-07 Lambda=-2.30769853D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05780984 RMS(Int)= 0.02276962 Iteration 2 RMS(Cart)= 0.03730069 RMS(Int)= 0.00394130 Iteration 3 RMS(Cart)= 0.00387190 RMS(Int)= 0.00002644 Iteration 4 RMS(Cart)= 0.00003776 RMS(Int)= 0.00001333 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 -0.00001 0.00000 0.00042 0.00042 2.05628 R2 2.05874 -0.00010 0.00000 -0.00034 -0.00034 2.05840 R3 2.06455 0.00007 0.00000 0.00000 0.00000 2.06455 R4 2.83933 -0.00048 0.00000 0.00057 0.00057 2.83990 R5 2.86980 0.00032 0.00000 -0.00022 -0.00022 2.86958 R6 2.62285 -0.00398 0.00000 -0.00332 -0.00332 2.61953 R7 2.34095 -0.00214 0.00000 -0.01356 -0.01356 2.32738 R8 2.06378 0.00007 0.00000 0.00109 0.00109 2.06487 R9 2.90801 -0.00298 0.00000 -0.00199 -0.00199 2.90601 R10 2.05604 0.00051 0.00000 0.00034 0.00034 2.05637 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 2.05863 0.00011 0.00000 0.00032 0.00032 2.05895 R15 2.05625 0.00003 0.00000 0.00031 0.00031 2.05656 R16 2.05959 0.00010 0.00000 0.00023 0.00023 2.05982 R17 2.69385 -0.00191 0.00000 -0.01107 -0.01107 2.68278 R18 1.83439 -0.00072 0.00000 -0.00663 -0.00663 1.82776 R19 2.63257 0.00034 0.00000 -0.00621 -0.00621 2.62636 A1 1.89984 -0.00003 0.00000 -0.00165 -0.00165 1.89818 A2 1.89727 0.00001 0.00000 -0.00030 -0.00030 1.89697 A3 1.94041 -0.00007 0.00000 -0.00030 -0.00030 1.94011 A4 1.88985 0.00002 0.00000 0.00191 0.00191 1.89176 A5 1.90718 0.00013 0.00000 -0.00032 -0.00032 1.90685 A6 1.92838 -0.00005 0.00000 0.00070 0.00070 1.92908 A7 2.05650 0.00069 0.00000 -0.00385 -0.00390 2.05260 A8 1.89485 -0.00029 0.00000 -0.00959 -0.00963 1.88522 A9 2.03567 -0.00041 0.00000 0.00019 0.00010 2.03578 A10 1.91374 0.00187 0.00000 -0.00292 -0.00292 1.91082 A11 1.95991 -0.00559 0.00000 0.00044 0.00043 1.96034 A12 1.89929 0.00117 0.00000 0.00365 0.00363 1.90292 A13 1.89727 0.00165 0.00000 -0.00243 -0.00243 1.89484 A14 1.90133 -0.00087 0.00000 -0.00410 -0.00410 1.89724 A15 1.89144 0.00185 0.00000 0.00528 0.00527 1.89670 A16 1.91970 -0.00044 0.00000 -0.00045 -0.00046 1.91924 A17 1.96904 0.00318 0.00000 -0.00057 -0.00057 1.96847 A18 1.88273 -0.00463 0.00000 0.00571 0.00571 1.88844 A19 1.93656 -0.00096 0.00000 -0.00227 -0.00227 1.93430 A20 1.87881 0.00053 0.00000 0.00046 0.00046 1.87927 A21 1.87341 0.00215 0.00000 -0.00263 -0.00263 1.87078 A22 1.91560 0.00013 0.00000 0.00185 0.00185 1.91745 A23 1.93317 -0.00015 0.00000 -0.00138 -0.00138 1.93179 A24 1.92654 0.00011 0.00000 0.00022 0.00022 1.92676 A25 1.89732 -0.00002 0.00000 -0.00088 -0.00088 1.89643 A26 1.89077 -0.00004 0.00000 0.00085 0.00085 1.89161 A27 1.89966 -0.00002 0.00000 -0.00065 -0.00065 1.89901 A28 1.92502 0.00416 0.00000 0.00678 0.00678 1.93181 A29 1.80568 0.00015 0.00000 -0.01358 -0.01358 1.79210 A30 1.88865 -0.00659 0.00000 -0.00134 -0.00134 1.88732 A31 1.73999 -0.00001 0.00000 0.00440 0.00440 1.74439 D1 -3.00589 -0.00019 0.00000 -0.01264 -0.01262 -3.01851 D2 0.91403 0.00006 0.00000 0.00146 0.00144 0.91547 D3 -0.90852 -0.00019 0.00000 -0.01510 -0.01507 -0.92359 D4 3.01141 0.00006 0.00000 -0.00100 -0.00102 3.01039 D5 1.16908 -0.00012 0.00000 -0.01253 -0.01251 1.15658 D6 -1.19417 0.00013 0.00000 0.00157 0.00155 -1.19263 D7 -0.29580 0.00020 0.00000 -0.03721 -0.03720 -0.33300 D8 1.81536 -0.00012 0.00000 -0.04202 -0.04201 1.77334 D9 -2.37386 -0.00055 0.00000 -0.03270 -0.03268 -2.40654 D10 2.00590 0.00004 0.00000 -0.05686 -0.05687 1.94903 D11 -2.16612 -0.00028 0.00000 -0.06167 -0.06168 -2.22780 D12 -0.07215 -0.00070 0.00000 -0.05234 -0.05235 -0.12450 D13 -3.00559 -0.00032 0.00000 -0.05406 -0.05405 -3.05964 D14 0.90388 -0.00063 0.00000 -0.03819 -0.03820 0.86568 D15 -1.19021 0.00033 0.00000 -0.01926 -0.01926 -1.20947 D16 2.92058 -0.00041 0.00000 -0.01554 -0.01554 2.90504 D17 0.85438 -0.00193 0.00000 -0.01567 -0.01567 0.83871 D18 0.93039 0.00020 0.00000 -0.02432 -0.02432 0.90607 D19 -1.24200 -0.00054 0.00000 -0.02060 -0.02060 -1.26261 D20 2.97499 -0.00207 0.00000 -0.02074 -0.02073 2.95425 D21 2.99445 0.00112 0.00000 -0.02761 -0.02762 2.96683 D22 0.82205 0.00038 0.00000 -0.02390 -0.02390 0.79815 D23 -1.24414 -0.00115 0.00000 -0.02403 -0.02403 -1.26818 D24 1.02795 0.00122 0.00000 -0.00302 -0.00302 1.02493 D25 3.12308 0.00118 0.00000 -0.00380 -0.00380 3.11928 D26 -1.05491 0.00112 0.00000 -0.00537 -0.00537 -1.06028 D27 -1.13518 0.00016 0.00000 -0.00027 -0.00027 -1.13546 D28 0.95994 0.00012 0.00000 -0.00105 -0.00105 0.95890 D29 3.06514 0.00006 0.00000 -0.00262 -0.00262 3.06252 D30 3.09958 -0.00122 0.00000 0.00197 0.00197 3.10155 D31 -1.08848 -0.00127 0.00000 0.00120 0.00120 -1.08728 D32 1.01672 -0.00132 0.00000 -0.00037 -0.00037 1.01635 D33 -1.25927 0.00389 0.00000 0.02678 0.02678 -1.23249 D34 0.81164 0.00117 0.00000 0.02958 0.02958 0.84122 D35 2.89742 0.00149 0.00000 0.02573 0.02573 2.92315 D36 0.82699 0.00465 0.00000 0.40571 0.40571 1.23270 D37 0.86672 -0.00073 0.00000 0.02786 0.02786 0.89459 Item Value Threshold Converged? Maximum Force 0.006589 0.000450 NO RMS Force 0.001693 0.000300 NO Maximum Displacement 0.616537 0.001800 NO RMS Displacement 0.088527 0.001200 NO Predicted change in Energy=-1.375043D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670319 1.815685 -0.152879 2 1 0 -2.477399 1.876065 0.574459 3 1 0 -0.920612 2.566780 0.092644 4 1 0 -2.073509 2.041866 -1.142759 5 6 0 -1.031192 0.455596 -0.142348 6 1 0 -0.506215 0.288980 1.042517 7 6 0 0.217597 0.258431 -0.983504 8 1 0 0.277865 1.047571 -1.736887 9 6 0 1.501920 0.289284 -0.138296 10 1 0 1.678024 1.301854 0.236810 11 6 0 2.709462 -0.223200 -0.889385 12 1 0 2.869320 0.375260 -1.785714 13 1 0 3.601380 -0.165367 -0.268492 14 1 0 2.557682 -1.259688 -1.190675 15 8 0 -2.033970 -0.490441 -0.287216 16 8 0 -1.504699 -1.803126 -0.176844 17 1 0 -1.281910 -1.863933 0.762392 18 1 0 0.156467 -0.703062 -1.489411 19 8 0 1.314379 -0.560644 0.985410 20 8 0 0.401071 0.046317 1.839247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088138 0.000000 3 H 1.089260 1.769976 0.000000 4 H 1.092512 1.771851 1.769442 0.000000 5 C 1.502809 2.150130 2.127098 2.145576 0.000000 6 H 2.261623 2.573613 2.502470 3.210054 1.306624 7 C 2.584416 3.508132 2.789640 2.907777 1.518516 8 H 2.625738 3.690555 2.662992 2.621177 2.146303 9 C 3.520400 4.342911 3.333015 4.106602 2.538569 10 H 3.409881 4.208476 2.893741 4.065074 2.863523 11 C 4.886919 5.783881 4.682500 5.298257 3.874445 12 H 5.034809 6.034089 4.763882 5.255713 4.233331 13 H 5.632827 6.467577 5.295607 6.151469 4.675706 14 H 5.330191 6.188755 5.327973 5.687748 4.113539 15 O 2.338483 2.557238 3.275738 2.673218 1.386195 16 O 3.622677 3.879052 4.416996 4.005059 2.308078 17 H 3.811583 3.930915 4.495588 4.417181 2.502325 18 H 3.386377 4.224773 3.788781 3.553532 2.137194 19 O 3.981340 4.525927 3.946264 4.772834 2.793973 20 O 3.374891 3.637755 3.339192 4.358684 2.479034 6 7 8 9 10 6 H 0.000000 7 C 2.151650 0.000000 8 H 2.985854 1.092684 0.000000 9 C 2.329576 1.537795 2.151465 0.000000 10 H 2.538893 2.170425 2.433225 1.094082 0.000000 11 C 3.786179 2.539728 2.871547 1.511599 2.158232 12 H 4.404607 2.772873 2.677691 2.142699 2.523562 13 H 4.335609 3.484369 3.830555 2.152066 2.471308 14 H 4.095483 2.797070 3.289279 2.149755 3.061537 15 O 2.170189 2.472889 3.132349 3.623902 4.155217 16 O 2.619297 2.804822 3.706446 3.663253 4.465617 17 H 2.305473 3.130672 4.141998 3.632808 4.365736 18 H 2.798920 1.088186 1.772202 2.149537 3.051994 19 O 2.009897 2.398008 3.327404 1.421360 2.039985 20 O 1.231598 2.836650 3.715700 2.276308 2.403079 11 12 13 14 15 11 C 0.000000 12 H 1.089547 0.000000 13 H 1.088287 1.769223 0.000000 14 H 1.090010 1.767553 1.771232 0.000000 15 O 4.788964 5.199729 5.644749 4.742494 0.000000 16 O 4.556648 5.144499 5.363086 4.222099 1.419666 17 H 4.620761 5.360927 5.272036 4.349948 1.885139 18 H 2.666100 2.934305 3.694210 2.482924 2.507687 19 O 2.361140 3.312534 2.637970 2.601886 3.582729 20 O 3.584235 4.397817 3.837883 3.941706 3.277099 16 17 18 19 20 16 O 0.000000 17 H 0.967210 0.000000 18 H 2.385885 2.913274 0.000000 19 O 3.292689 2.913592 2.736017 0.000000 20 O 3.334220 2.764253 3.420726 1.389810 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 -1.772902 1.713538 0.291250 2 1 0 -2.589501 1.533757 0.987590 3 1 0 -1.072977 2.413730 0.745477 4 1 0 -2.179082 2.170685 -0.614076 5 6 0 -1.052074 0.437334 -0.040629 6 1 0 -0.529955 -0.007249 1.071578 7 6 0 0.214893 0.540388 -0.871331 8 1 0 0.234514 1.502917 -1.388160 9 6 0 1.486294 0.418496 -0.014887 10 1 0 1.596438 1.303867 0.618360 11 6 0 2.730430 0.191838 -0.842948 12 1 0 2.862541 1.014242 -1.545309 13 1 0 3.610807 0.133254 -0.205865 14 1 0 2.645274 -0.734735 -1.410692 15 8 0 -1.993705 -0.491394 -0.455759 16 8 0 -1.386431 -1.754569 -0.681715 17 1 0 -1.169888 -2.049243 0.213702 18 1 0 0.217712 -0.254723 -1.614256 19 8 0 1.339598 -0.707744 0.839706 20 8 0 0.382322 -0.400802 1.799383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1590332 1.1398919 1.0784379 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 515.0701326549 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 = 515.0579465848 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997626 0.067615 -0.005501 0.011860 Ang= 7.90 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) = -497.828921047 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 0.000091670 0.000066141 0.000112606 2 1 -0.000029927 0.000013156 -0.000014097 3 1 -0.000025737 0.000003087 0.000016983 4 1 -0.000001401 -0.000001013 -0.000007492 5 6 0.001043357 -0.000132458 -0.000772311 6 1 0.000037784 0.000031825 0.000128134 7 6 -0.000241677 0.000116936 0.000044846 8 1 -0.000116624 -0.000062936 -0.000093001 9 6 -0.000034807 0.000140574 0.000090867 10 1 0.000062234 0.000007341 -0.000063007 11 6 -0.000012641 -0.000058389 -0.000000717 12 1 -0.000000005 0.000002656 0.000013940 13 1 0.000010321 -0.000001649 -0.000000739 14 1 -0.000008448 0.000014443 -0.000003207 15 8 -0.001365541 -0.000865744 0.000485072 16 8 0.000559183 0.000809168 -0.000565055 17 1 -0.000136400 0.000171409 0.000166956 18 1 0.000069107 -0.000049859 0.000216914 19 8 -0.000367387 0.000219427 0.000510949 20 8 0.000466937 -0.000424113 -0.000267639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365541 RMS 0.000343291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982437 RMS 0.000300574 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 --- -0.17108 0.00131 0.00203 0.00260 0.00936 Eigenvalues --- 0.01085 0.02174 0.02644 0.03540 0.03638 Eigenvalues --- 0.03937 0.04322 0.04428 0.04485 0.05532 Eigenvalues --- 0.05626 0.05804 0.07144 0.07390 0.10318 Eigenvalues --- 0.11520 0.12089 0.12299 0.12880 0.14120 Eigenvalues --- 0.14568 0.14978 0.16838 0.17779 0.18581 Eigenvalues --- 0.19637 0.22068 0.23809 0.24413 0.26260 Eigenvalues --- 0.27338 0.28613 0.29488 0.30365 0.31607 Eigenvalues --- 0.31975 0.32476 0.32890 0.33077 0.33205 Eigenvalues --- 0.33396 0.33782 0.33821 0.33989 0.42798 Eigenvalues --- 0.47567 0.57919 0.78714 1.57459 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94887 0.15327 0.09180 -0.08895 0.08420 D14 D12 A10 D33 D7 1 -0.06717 0.06064 -0.05240 -0.04788 -0.04732 RFO step: Lambda0=1.401935688D-07 Lambda=-5.87191813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395910 RMS(Int)= 0.00020269 Iteration 2 RMS(Cart)= 0.00031189 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05628 0.00001 0.00000 0.00010 0.00010 2.05638 R2 2.05840 -0.00001 0.00000 -0.00006 -0.00006 2.05834 R3 2.06455 0.00001 0.00000 0.00005 0.00005 2.06460 R4 2.83990 0.00006 0.00000 0.00015 0.00015 2.84005 R5 2.86958 -0.00043 0.00000 -0.00352 -0.00352 2.86606 R6 2.61953 0.00060 0.00000 0.00453 0.00453 2.62406 R7 2.32738 -0.00010 0.00000 0.00069 0.00069 2.32807 R8 2.06487 0.00001 0.00000 0.00029 0.00029 2.06517 R9 2.90601 0.00036 0.00000 0.00038 0.00038 2.90639 R10 2.05637 -0.00006 0.00000 -0.00057 -0.00057 2.05581 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 2.68654 R14 2.05895 -0.00001 0.00000 -0.00007 -0.00007 2.05887 R15 2.05656 0.00001 0.00000 0.00003 0.00003 2.05660 R16 2.05982 -0.00001 0.00000 -0.00008 -0.00008 2.05974 R17 2.68278 -0.00078 0.00000 -0.00221 -0.00221 2.68057 R18 1.82776 0.00012 0.00000 -0.00029 -0.00029 1.82748 R19 2.62636 -0.00059 0.00000 -0.00294 -0.00294 2.62342 A1 1.89818 -0.00002 0.00000 -0.00055 -0.00055 1.89763 A2 1.89697 -0.00002 0.00000 -0.00026 -0.00026 1.89671 A3 1.94011 0.00002 0.00000 0.00000 0.00000 1.94011 A4 1.89176 0.00000 0.00000 0.00019 0.00019 1.89194 A5 1.90685 0.00003 0.00000 0.00042 0.00042 1.90727 A6 1.92908 -0.00002 0.00000 0.00020 0.00020 1.92928 A7 2.05260 0.00017 0.00000 -0.00031 -0.00031 2.05228 A8 1.88522 -0.00002 0.00000 -0.00007 -0.00008 1.88515 A9 2.03578 -0.00004 0.00000 0.00300 0.00300 2.03878 A10 1.91082 -0.00016 0.00000 0.00147 0.00148 1.91230 A11 1.96034 0.00035 0.00000 -0.00269 -0.00269 1.95765 A12 1.90292 -0.00008 0.00000 0.00109 0.00108 1.90400 A13 1.89484 0.00002 0.00000 0.00284 0.00284 1.89768 A14 1.89724 0.00007 0.00000 0.00077 0.00077 1.89801 A15 1.89670 -0.00020 0.00000 -0.00342 -0.00342 1.89329 A16 1.91924 0.00007 0.00000 0.00171 0.00171 1.92095 A17 1.96847 -0.00030 0.00000 -0.00071 -0.00071 1.96776 A18 1.88844 0.00045 0.00000 -0.00134 -0.00134 1.88710 A19 1.93430 0.00007 0.00000 -0.00035 -0.00035 1.93395 A20 1.87927 -0.00002 0.00000 0.00161 0.00161 1.88088 A21 1.87078 -0.00025 0.00000 -0.00091 -0.00091 1.86986 A22 1.91745 -0.00001 0.00000 0.00009 0.00009 1.91754 A23 1.93179 0.00001 0.00000 -0.00019 -0.00019 1.93161 A24 1.92676 -0.00001 0.00000 0.00011 0.00011 1.92687 A25 1.89643 0.00000 0.00000 -0.00010 -0.00010 1.89633 A26 1.89161 0.00001 0.00000 0.00016 0.00016 1.89178 A27 1.89901 0.00000 0.00000 -0.00007 -0.00007 1.89893 A28 1.93181 -0.00198 0.00000 -0.00608 -0.00608 1.92573 A29 1.79210 -0.00042 0.00000 -0.00285 -0.00285 1.78925 A30 1.88732 0.00079 0.00000 0.00143 0.00143 1.88874 A31 1.74439 0.00020 0.00000 0.00126 0.00126 1.74564 D1 -3.01851 0.00001 0.00000 -0.00446 -0.00446 -3.02297 D2 0.91547 -0.00006 0.00000 -0.00855 -0.00855 0.90692 D3 -0.92359 0.00002 0.00000 -0.00488 -0.00488 -0.92846 D4 3.01039 -0.00005 0.00000 -0.00897 -0.00897 3.00142 D5 1.15658 0.00003 0.00000 -0.00427 -0.00427 1.15231 D6 -1.19263 -0.00005 0.00000 -0.00836 -0.00836 -1.20099 D7 -0.33300 -0.00019 0.00000 -0.03660 -0.03660 -0.36961 D8 1.77334 -0.00005 0.00000 -0.03376 -0.03376 1.73958 D9 -2.40654 -0.00014 0.00000 -0.03904 -0.03905 -2.44559 D10 1.94903 -0.00008 0.00000 -0.03369 -0.03369 1.91534 D11 -2.22780 0.00005 0.00000 -0.03086 -0.03086 -2.25866 D12 -0.12450 -0.00003 0.00000 -0.03614 -0.03614 -0.16064 D13 -3.05964 -0.00025 0.00000 -0.01002 -0.01002 -3.06966 D14 0.86568 -0.00043 0.00000 -0.01238 -0.01238 0.85330 D15 -1.20947 -0.00011 0.00000 0.01575 0.01575 -1.19371 D16 2.90504 -0.00003 0.00000 0.01543 0.01543 2.92047 D17 0.83871 0.00017 0.00000 0.01786 0.01786 0.85658 D18 0.90607 -0.00007 0.00000 0.01782 0.01782 0.92389 D19 -1.26261 0.00000 0.00000 0.01749 0.01749 -1.24511 D20 2.95425 0.00020 0.00000 0.01993 0.01993 2.97418 D21 2.96683 -0.00009 0.00000 0.01841 0.01841 2.98524 D22 0.79815 -0.00002 0.00000 0.01809 0.01808 0.81623 D23 -1.26818 0.00019 0.00000 0.02052 0.02052 -1.24766 D24 1.02493 -0.00009 0.00000 0.00581 0.00581 1.03074 D25 3.11928 -0.00009 0.00000 0.00562 0.00562 3.12490 D26 -1.06028 -0.00009 0.00000 0.00548 0.00548 -1.05480 D27 -1.13546 -0.00001 0.00000 0.00435 0.00435 -1.13110 D28 0.95890 -0.00002 0.00000 0.00417 0.00417 0.96306 D29 3.06252 -0.00001 0.00000 0.00402 0.00402 3.06655 D30 3.10155 0.00012 0.00000 0.00315 0.00315 3.10470 D31 -1.08728 0.00012 0.00000 0.00296 0.00296 -1.08432 D32 1.01635 0.00012 0.00000 0.00282 0.00282 1.01917 D33 -1.23249 -0.00035 0.00000 0.00070 0.00070 -1.23179 D34 0.84122 -0.00004 0.00000 0.00288 0.00288 0.84410 D35 2.92315 -0.00010 0.00000 0.00284 0.00284 2.92599 D36 1.23270 0.00017 0.00000 0.04092 0.04092 1.27363 D37 0.89459 -0.00004 0.00000 -0.00334 -0.00334 0.89124 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.093662 0.001800 NO RMS Displacement 0.024022 0.001200 NO Predicted change in Energy=-2.966732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652019 1.816589 -0.146678 2 1 0 -2.461467 1.883059 0.577566 3 1 0 -0.893940 2.556341 0.107279 4 1 0 -2.048050 2.054527 -1.136722 5 6 0 -1.030998 0.448015 -0.142126 6 1 0 -0.506765 0.276637 1.043064 7 6 0 0.213806 0.238788 -0.982910 8 1 0 0.266258 1.008439 -1.756980 9 6 0 1.499400 0.297000 -0.140715 10 1 0 1.662911 1.315231 0.224720 11 6 0 2.712202 -0.205850 -0.889975 12 1 0 2.864628 0.389353 -1.789714 13 1 0 3.603799 -0.134168 -0.270038 14 1 0 2.572281 -1.245712 -1.185168 15 8 0 -2.048600 -0.485713 -0.286467 16 8 0 -1.527055 -1.801577 -0.193634 17 1 0 -1.331474 -1.883415 0.749900 18 1 0 0.159591 -0.736226 -1.462395 19 8 0 1.325912 -0.547071 0.990012 20 8 0 0.404923 0.049979 1.840050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088189 0.000000 3 H 1.089225 1.769638 0.000000 4 H 1.092539 1.771750 1.769555 0.000000 5 C 1.502891 2.150244 2.127445 2.145809 0.000000 6 H 2.257996 2.572575 2.494523 3.207478 1.307236 7 C 2.582642 3.506537 2.790459 2.904576 1.516652 8 H 2.631723 3.695342 2.686544 2.614391 2.145857 9 C 3.498661 4.326659 3.300636 4.082319 2.534901 10 H 3.373138 4.178208 2.844579 4.021357 2.853733 11 C 4.867153 5.769235 4.650642 5.275433 3.872773 12 H 5.013648 6.016848 4.735108 5.228156 4.230118 13 H 5.607521 6.447875 5.254603 6.122493 4.672970 14 H 5.319854 6.183450 5.304781 5.678149 4.115856 15 O 2.340386 2.555013 3.277555 2.678759 1.388595 16 O 3.620627 3.878713 4.413935 4.003797 2.304211 17 H 3.820553 3.936104 4.507308 4.424953 2.514272 18 H 3.395571 4.229899 3.796682 3.573240 2.136128 19 O 3.968252 4.518837 3.916392 4.761820 2.797670 20 O 3.361400 3.629082 3.312308 4.347006 2.479783 6 7 8 9 10 6 H 0.000000 7 C 2.150634 0.000000 8 H 2.995554 1.092839 0.000000 9 C 2.329473 1.537996 2.153856 0.000000 10 H 2.540838 2.171867 2.443746 1.094109 0.000000 11 C 3.785655 2.539355 2.865107 1.511668 2.158065 12 H 4.404955 2.774970 2.671304 2.142796 2.521769 13 H 4.334712 3.484155 3.828279 2.152005 2.472365 14 H 4.094275 2.794110 3.275042 2.149864 3.061563 15 O 2.173956 2.475564 3.123054 3.636232 4.156925 16 O 2.624764 2.795826 3.681877 3.683239 4.479442 17 H 2.330647 3.145516 4.147290 3.682560 4.412879 18 H 2.783388 1.087886 1.772573 2.146970 3.052016 19 O 2.009979 2.397244 3.329932 1.421653 2.041424 20 O 1.231964 2.835715 3.725117 2.276473 2.406801 11 12 13 14 15 11 C 0.000000 12 H 1.089509 0.000000 13 H 1.088304 1.769141 0.000000 14 H 1.089967 1.767591 1.771164 0.000000 15 O 4.807056 5.212034 5.663344 4.768417 0.000000 16 O 4.582853 5.160865 5.395531 4.254019 1.418494 17 H 4.674905 5.405774 5.334516 4.403460 1.881993 18 H 2.669229 2.948099 3.694151 2.481431 2.514294 19 O 2.360633 3.312313 2.635714 2.602488 3.608392 20 O 3.583578 4.397785 3.836560 3.940584 3.290717 16 17 18 19 20 16 O 0.000000 17 H 0.967060 0.000000 18 H 2.364213 2.904061 0.000000 19 O 3.333800 2.984153 2.722202 0.000000 20 O 3.361052 2.818070 3.403594 1.388256 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 -1.733553 1.737322 0.264392 2 1 0 -2.551570 1.589750 0.966692 3 1 0 -1.015195 2.427821 0.704376 4 1 0 -2.132225 2.188868 -0.647094 5 6 0 -1.045723 0.438110 -0.048049 6 1 0 -0.523997 0.009839 1.071438 7 6 0 0.215172 0.495411 -0.888939 8 1 0 0.236262 1.430773 -1.453695 9 6 0 1.488938 0.407424 -0.031495 10 1 0 1.598745 1.313676 0.571600 11 6 0 2.731585 0.156541 -0.854920 12 1 0 2.862237 0.957737 -1.581586 13 1 0 3.613119 0.117213 -0.217931 14 1 0 2.645796 -0.786557 -1.394582 15 8 0 -2.014644 -0.478784 -0.433655 16 8 0 -1.429537 -1.752783 -0.649767 17 1 0 -1.238372 -2.050979 0.250088 18 1 0 0.213381 -0.336397 -1.590073 19 8 0 1.347538 -0.691749 0.858967 20 8 0 0.390806 -0.360508 1.808808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1608492 1.1338770 1.0762584 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 514.7843908950 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 = 514.7722084161 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011621 -0.002319 0.005582 Ang= 1.50 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) = -497.828946953 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 -0.000023799 -0.000007519 -0.000028524 2 1 0.000008638 0.000002805 0.000012399 3 1 0.000022569 0.000004537 -0.000001604 4 1 -0.000001147 0.000003900 0.000001071 5 6 -0.000307181 0.000001368 0.000182660 6 1 -0.000053393 -0.000026145 -0.000146381 7 6 0.000062221 -0.000048637 0.000003332 8 1 0.000014528 -0.000000294 0.000003608 9 6 -0.000012141 -0.000012157 -0.000018200 10 1 -0.000021443 0.000010441 0.000015412 11 6 -0.000000452 0.000012963 -0.000001833 12 1 0.000003773 -0.000000186 -0.000006527 13 1 0.000000851 0.000000388 -0.000001100 14 1 0.000001317 -0.000005794 -0.000003656 15 8 0.000293616 0.000212019 -0.000114102 16 8 -0.000062756 -0.000192867 0.000147609 17 1 -0.000057016 -0.000044266 -0.000018743 18 1 0.000055620 0.000053536 -0.000058892 19 8 0.000032966 -0.000047187 -0.000140687 20 8 0.000043229 0.000083095 0.000174158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307181 RMS 0.000086352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527990 RMS 0.000085420 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 --- -0.17104 0.00032 0.00202 0.00270 0.00903 Eigenvalues --- 0.01082 0.02225 0.02646 0.03538 0.03640 Eigenvalues --- 0.03937 0.04323 0.04428 0.04487 0.05532 Eigenvalues --- 0.05626 0.05804 0.07144 0.07390 0.10316 Eigenvalues --- 0.11519 0.12089 0.12299 0.12882 0.14120 Eigenvalues --- 0.14569 0.14978 0.16843 0.17795 0.18581 Eigenvalues --- 0.19637 0.22064 0.23808 0.24424 0.26250 Eigenvalues --- 0.27365 0.28617 0.29497 0.30360 0.31617 Eigenvalues --- 0.31981 0.32486 0.32890 0.33078 0.33205 Eigenvalues --- 0.33396 0.33785 0.33822 0.33984 0.42770 Eigenvalues --- 0.47573 0.57923 0.78722 1.57453 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94883 0.15354 0.09180 -0.08981 0.08401 D14 D12 A10 D33 D17 1 -0.06642 0.06281 -0.05249 -0.04778 0.04550 RFO step: Lambda0=1.095162797D-07 Lambda=-1.46253616D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04107430 RMS(Int)= 0.00044372 Iteration 2 RMS(Cart)= 0.00079305 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05638 0.00000 0.00000 -0.00001 -0.00001 2.05637 R2 2.05834 0.00002 0.00000 0.00004 0.00004 2.05838 R3 2.06460 0.00000 0.00000 -0.00003 -0.00003 2.06456 R4 2.84005 0.00000 0.00000 0.00021 0.00021 2.84026 R5 2.86606 0.00020 0.00000 -0.00013 -0.00013 2.86593 R6 2.62406 -0.00011 0.00000 -0.00227 -0.00227 2.62180 R7 2.32807 0.00013 0.00000 -0.00359 -0.00359 2.32448 R8 2.06517 0.00000 0.00000 0.00055 0.00055 2.06572 R9 2.90639 -0.00007 0.00000 -0.00264 -0.00264 2.90375 R10 2.05581 -0.00002 0.00000 -0.00006 -0.00006 2.05575 R11 2.06757 0.00001 0.00000 0.00024 0.00024 2.06781 R12 2.85664 0.00001 0.00000 -0.00002 -0.00002 2.85662 R13 2.68654 -0.00010 0.00000 0.00033 0.00033 2.68686 R14 2.05887 0.00000 0.00000 -0.00006 -0.00006 2.05881 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05974 0.00001 0.00000 0.00001 0.00001 2.05975 R17 2.68057 0.00018 0.00000 0.00284 0.00284 2.68341 R18 1.82748 -0.00003 0.00000 -0.00069 -0.00069 1.82679 R19 2.62342 0.00005 0.00000 0.00122 0.00122 2.62464 A1 1.89763 0.00000 0.00000 -0.00022 -0.00022 1.89741 A2 1.89671 0.00000 0.00000 0.00021 0.00021 1.89692 A3 1.94011 0.00000 0.00000 0.00037 0.00036 1.94048 A4 1.89194 0.00000 0.00000 0.00004 0.00004 1.89198 A5 1.90727 -0.00002 0.00000 -0.00065 -0.00065 1.90662 A6 1.92928 0.00001 0.00000 0.00025 0.00025 1.92953 A7 2.05228 -0.00015 0.00000 -0.00301 -0.00301 2.04927 A8 1.88515 0.00001 0.00000 0.00038 0.00038 1.88552 A9 2.03878 0.00009 0.00000 0.00076 0.00076 2.03954 A10 1.91230 -0.00003 0.00000 0.00065 0.00066 1.91295 A11 1.95765 0.00004 0.00000 -0.00312 -0.00312 1.95453 A12 1.90400 0.00006 0.00000 0.00223 0.00223 1.90623 A13 1.89768 -0.00003 0.00000 0.00236 0.00236 1.90004 A14 1.89801 -0.00002 0.00000 -0.00089 -0.00089 1.89711 A15 1.89329 -0.00002 0.00000 -0.00123 -0.00123 1.89206 A16 1.92095 -0.00002 0.00000 0.00103 0.00103 1.92198 A17 1.96776 0.00005 0.00000 0.00114 0.00114 1.96890 A18 1.88710 -0.00005 0.00000 -0.00308 -0.00308 1.88402 A19 1.93395 0.00000 0.00000 -0.00005 -0.00005 1.93390 A20 1.88088 0.00001 0.00000 0.00008 0.00008 1.88095 A21 1.86986 0.00002 0.00000 0.00073 0.00073 1.87059 A22 1.91754 0.00001 0.00000 0.00010 0.00010 1.91764 A23 1.93161 0.00000 0.00000 -0.00061 -0.00061 1.93100 A24 1.92687 0.00000 0.00000 0.00072 0.00072 1.92759 A25 1.89633 0.00000 0.00000 -0.00003 -0.00003 1.89631 A26 1.89178 0.00000 0.00000 0.00012 0.00012 1.89189 A27 1.89893 0.00000 0.00000 -0.00031 -0.00031 1.89863 A28 1.92573 0.00053 0.00000 0.00132 0.00132 1.92705 A29 1.78925 0.00005 0.00000 -0.00176 -0.00176 1.78749 A30 1.88874 -0.00020 0.00000 -0.00077 -0.00077 1.88797 A31 1.74564 -0.00021 0.00000 0.00071 0.00071 1.74635 D1 -3.02297 0.00001 0.00000 0.01326 0.01326 -3.00971 D2 0.90692 0.00001 0.00000 0.01467 0.01467 0.92159 D3 -0.92846 0.00001 0.00000 0.01279 0.01279 -0.91567 D4 3.00142 0.00001 0.00000 0.01420 0.01420 3.01563 D5 1.15231 0.00000 0.00000 0.01258 0.01258 1.16489 D6 -1.20099 0.00000 0.00000 0.01399 0.01399 -1.18700 D7 -0.36961 0.00004 0.00000 -0.05597 -0.05597 -0.42557 D8 1.73958 0.00001 0.00000 -0.05458 -0.05458 1.68500 D9 -2.44559 0.00004 0.00000 -0.05660 -0.05661 -2.50219 D10 1.91534 -0.00001 0.00000 -0.05789 -0.05789 1.85746 D11 -2.25866 -0.00004 0.00000 -0.05650 -0.05650 -2.31516 D12 -0.16064 -0.00001 0.00000 -0.05852 -0.05853 -0.21917 D13 -3.06966 0.00012 0.00000 0.02154 0.02153 -3.04812 D14 0.85330 0.00024 0.00000 0.02487 0.02487 0.87817 D15 -1.19371 0.00006 0.00000 0.03079 0.03079 -1.16292 D16 2.92047 0.00005 0.00000 0.02924 0.02924 2.94971 D17 0.85658 0.00003 0.00000 0.02967 0.02967 0.88625 D18 0.92389 0.00003 0.00000 0.03121 0.03121 0.95510 D19 -1.24511 0.00001 0.00000 0.02967 0.02967 -1.21544 D20 2.97418 0.00000 0.00000 0.03009 0.03009 3.00427 D21 2.98524 -0.00002 0.00000 0.03078 0.03078 3.01601 D22 0.81623 -0.00003 0.00000 0.02923 0.02923 0.84546 D23 -1.24766 -0.00005 0.00000 0.02966 0.02966 -1.21800 D24 1.03074 0.00001 0.00000 0.01246 0.01246 1.04319 D25 3.12490 0.00001 0.00000 0.01211 0.01211 3.13701 D26 -1.05480 0.00001 0.00000 0.01180 0.01180 -1.04300 D27 -1.13110 0.00001 0.00000 0.01030 0.01030 -1.12081 D28 0.96306 0.00001 0.00000 0.00995 0.00995 0.97301 D29 3.06655 0.00000 0.00000 0.00964 0.00964 3.07618 D30 3.10470 -0.00001 0.00000 0.00980 0.00980 3.11450 D31 -1.08432 -0.00001 0.00000 0.00945 0.00945 -1.07486 D32 1.01917 -0.00001 0.00000 0.00914 0.00914 1.02831 D33 -1.23179 0.00006 0.00000 -0.00153 -0.00153 -1.23332 D34 0.84410 0.00001 0.00000 -0.00195 -0.00195 0.84216 D35 2.92599 0.00002 0.00000 -0.00157 -0.00157 2.92442 D36 1.27363 0.00012 0.00000 0.02834 0.02834 1.30197 D37 0.89124 0.00004 0.00000 0.00127 0.00127 0.89251 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.193834 0.001800 NO RMS Displacement 0.041119 0.001200 NO Predicted change in Energy=-7.488069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621149 1.814124 -0.138699 2 1 0 -2.423513 1.895976 0.591815 3 1 0 -0.844089 2.534570 0.113489 4 1 0 -2.018426 2.066308 -1.124689 5 6 0 -1.031557 0.431607 -0.145164 6 1 0 -0.507631 0.245928 1.041576 7 6 0 0.212014 0.206741 -0.983613 8 1 0 0.253947 0.949927 -1.784144 9 6 0 1.496344 0.305892 -0.145877 10 1 0 1.634053 1.330680 0.212171 11 6 0 2.721209 -0.171189 -0.892337 12 1 0 2.863990 0.427976 -1.790989 13 1 0 3.609137 -0.081451 -0.269493 14 1 0 2.604362 -1.213537 -1.188822 15 8 0 -2.068095 -0.476593 -0.305252 16 8 0 -1.582704 -1.806518 -0.195304 17 1 0 -1.434047 -1.895553 0.755734 18 1 0 0.168634 -0.784421 -1.429869 19 8 0 1.343780 -0.534192 0.991036 20 8 0 0.409084 0.047954 1.837498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088182 0.000000 3 H 1.089249 1.769513 0.000000 4 H 1.092521 1.771861 1.769582 0.000000 5 C 1.503001 2.150595 2.127087 2.146072 0.000000 6 H 2.256592 2.568180 2.492475 3.207645 1.310468 7 C 2.580319 3.504496 2.781685 2.907362 1.516585 8 H 2.640134 3.702564 2.705141 2.616270 2.146492 9 C 3.463174 4.293930 3.242206 4.051018 2.531024 10 H 3.309556 4.114308 2.756860 3.958402 2.835752 11 C 4.833788 5.739690 4.587393 5.246382 3.873613 12 H 4.976739 5.982514 4.670613 5.192887 4.228952 13 H 5.564728 6.406633 5.178945 6.083889 4.670624 14 H 5.303247 6.174080 5.257008 5.668480 4.125000 15 O 2.339847 2.561277 3.277291 2.672132 1.387396 16 O 3.621288 3.877497 4.414289 4.006544 2.305533 17 H 3.820565 3.921939 4.515143 4.424232 2.527704 18 H 3.409234 4.241575 3.797797 3.605970 2.137673 19 O 3.947365 4.500843 3.869646 4.747980 2.804628 20 O 3.338646 3.604237 3.275043 4.329100 2.480642 6 7 8 9 10 6 H 0.000000 7 C 2.149609 0.000000 8 H 3.010035 1.093129 0.000000 9 C 2.330141 1.536598 2.154588 0.000000 10 H 2.539962 2.171481 2.456611 1.094236 0.000000 11 C 3.786742 2.539138 2.852999 1.511656 2.158115 12 H 4.407312 2.780967 2.661730 2.142838 2.517989 13 H 4.332882 3.483313 3.822985 2.151560 2.475293 14 H 4.097465 2.789736 3.249528 2.150373 3.062241 15 O 2.184269 2.475079 3.100638 3.652794 4.152091 16 O 2.626440 2.809921 3.673647 3.734334 4.511714 17 H 2.350722 3.186610 4.170978 3.774447 4.485228 18 H 2.761701 1.087855 1.772216 2.144814 3.052441 19 O 2.009692 2.393557 3.330460 1.421826 2.041724 20 O 1.230062 2.832440 3.735493 2.276498 2.405747 11 12 13 14 15 11 C 0.000000 12 H 1.089477 0.000000 13 H 1.088304 1.769099 0.000000 14 H 1.089975 1.767647 1.770977 0.000000 15 O 4.834808 5.229830 5.691079 4.812030 0.000000 16 O 4.656589 5.226114 5.471433 4.343987 1.419998 17 H 4.791213 5.509783 5.456717 4.533783 1.881796 18 H 2.679670 2.977459 3.698338 2.484958 2.522395 19 O 2.361393 3.313076 2.631683 2.608134 3.650283 20 O 3.584124 4.397374 3.833601 3.945785 3.317069 16 17 18 19 20 16 O 0.000000 17 H 0.966694 0.000000 18 H 2.374030 2.929174 0.000000 19 O 3.404485 3.102417 2.702658 0.000000 20 O 3.396847 2.888696 3.380288 1.388901 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 -1.659685 1.772799 0.266664 2 1 0 -2.469437 1.664311 0.985462 3 1 0 -0.903972 2.434019 0.688739 4 1 0 -2.056064 2.236282 -0.639796 5 6 0 -1.033531 0.443799 -0.050677 6 1 0 -0.513837 0.001681 1.068151 7 6 0 0.221875 0.448757 -0.901537 8 1 0 0.250090 1.357561 -1.508342 9 6 0 1.496750 0.382636 -0.046286 10 1 0 1.604470 1.300006 0.540385 11 6 0 2.739465 0.120575 -0.866096 12 1 0 2.873059 0.914396 -1.600236 13 1 0 3.619965 0.085384 -0.227436 14 1 0 2.652601 -0.827593 -1.396640 15 8 0 -2.044330 -0.427573 -0.429968 16 8 0 -1.524615 -1.734824 -0.623318 17 1 0 -1.380833 -2.037539 0.283428 18 1 0 0.208221 -0.413255 -1.564995 19 8 0 1.357980 -0.700791 0.863943 20 8 0 0.401777 -0.352643 1.809203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1653325 1.1229768 1.0685216 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 514.0701198201 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 = 514.0579482883 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.005014 -0.003555 0.011509 Ang= 1.50 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) = -497.828931258 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 -0.000007431 -0.000032526 -0.000023860 2 1 -0.000017840 -0.000002602 -0.000008837 3 1 -0.000013624 0.000006878 0.000005063 4 1 -0.000002729 -0.000006389 -0.000006429 5 6 0.000510674 -0.000022649 -0.000072630 6 1 -0.000063965 0.000094013 -0.000046211 7 6 -0.000083522 -0.000019550 -0.000002338 8 1 0.000000976 0.000088791 0.000058397 9 6 -0.000016985 -0.000010384 0.000054939 10 1 0.000087312 0.000008375 -0.000057960 11 6 -0.000021736 -0.000075458 0.000018389 12 1 -0.000009957 -0.000004427 -0.000011840 13 1 0.000010389 0.000023154 -0.000004252 14 1 0.000010093 -0.000007905 0.000018638 15 8 -0.000264407 -0.000613191 0.000415686 16 8 0.000113091 0.000592576 -0.000301328 17 1 -0.000035184 0.000015946 -0.000015110 18 1 -0.000115704 -0.000057763 -0.000027562 19 8 -0.000221853 0.000220652 0.000344187 20 8 0.000142401 -0.000197541 -0.000336941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613191 RMS 0.000173541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632244 RMS 0.000166063 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 --- -0.17140 0.00089 0.00202 0.00266 0.00828 Eigenvalues --- 0.01071 0.02254 0.02647 0.03529 0.03642 Eigenvalues --- 0.03938 0.04325 0.04429 0.04489 0.05533 Eigenvalues --- 0.05625 0.05801 0.07145 0.07386 0.10308 Eigenvalues --- 0.11518 0.12090 0.12299 0.12880 0.14120 Eigenvalues --- 0.14569 0.14978 0.16858 0.17810 0.18582 Eigenvalues --- 0.19640 0.22078 0.23817 0.24432 0.26248 Eigenvalues --- 0.27391 0.28642 0.29502 0.30363 0.31629 Eigenvalues --- 0.31992 0.32501 0.32891 0.33078 0.33205 Eigenvalues --- 0.33396 0.33788 0.33827 0.33977 0.42842 Eigenvalues --- 0.47581 0.57908 0.78669 1.57431 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94870 0.15375 0.09150 -0.09012 0.08394 D14 D12 A10 D33 A30 1 -0.07022 0.06566 -0.05226 -0.04664 0.04515 RFO step: Lambda0=5.466494803D-07 Lambda=-3.93224784D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03201618 RMS(Int)= 0.00025294 Iteration 2 RMS(Cart)= 0.00048497 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 0.00001 0.00000 0.00002 0.00002 2.05639 R2 2.05838 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.06456 0.00001 0.00000 0.00004 0.00004 2.06460 R4 2.84026 -0.00001 0.00000 -0.00018 -0.00018 2.84008 R5 2.86593 -0.00025 0.00000 0.00036 0.00036 2.86629 R6 2.62180 0.00013 0.00000 0.00142 0.00142 2.62322 R7 2.32448 0.00009 0.00000 0.00156 0.00156 2.32604 R8 2.06572 0.00002 0.00000 -0.00039 -0.00039 2.06533 R9 2.90375 -0.00008 0.00000 0.00206 0.00206 2.90581 R10 2.05575 0.00007 0.00000 0.00004 0.00004 2.05579 R11 2.06781 0.00000 0.00000 -0.00015 -0.00015 2.06765 R12 2.85662 0.00000 0.00000 0.00005 0.00005 2.85667 R13 2.68686 -0.00008 0.00000 -0.00044 -0.00044 2.68642 R14 2.05881 0.00001 0.00000 0.00007 0.00007 2.05888 R15 2.05660 0.00001 0.00000 0.00001 0.00001 2.05661 R16 2.05975 0.00000 0.00000 0.00001 0.00001 2.05976 R17 2.68341 -0.00057 0.00000 -0.00229 -0.00229 2.68111 R18 1.82679 -0.00002 0.00000 0.00039 0.00039 1.82718 R19 2.62464 -0.00033 0.00000 -0.00092 -0.00092 2.62372 A1 1.89741 0.00000 0.00000 0.00017 0.00017 1.89758 A2 1.89692 -0.00001 0.00000 -0.00014 -0.00014 1.89678 A3 1.94048 0.00000 0.00000 -0.00017 -0.00017 1.94030 A4 1.89198 0.00000 0.00000 -0.00004 -0.00004 1.89193 A5 1.90662 0.00003 0.00000 0.00035 0.00035 1.90697 A6 1.92953 -0.00002 0.00000 -0.00016 -0.00016 1.92937 A7 2.04927 0.00026 0.00000 0.00214 0.00214 2.05141 A8 1.88552 -0.00003 0.00000 -0.00029 -0.00029 1.88523 A9 2.03954 -0.00017 0.00000 -0.00062 -0.00062 2.03891 A10 1.91295 0.00026 0.00000 -0.00080 -0.00080 1.91215 A11 1.95453 -0.00053 0.00000 0.00273 0.00273 1.95726 A12 1.90623 -0.00003 0.00000 -0.00140 -0.00140 1.90484 A13 1.90004 0.00011 0.00000 -0.00230 -0.00230 1.89774 A14 1.89711 -0.00004 0.00000 0.00047 0.00047 1.89758 A15 1.89206 0.00023 0.00000 0.00127 0.00127 1.89333 A16 1.92198 0.00000 0.00000 -0.00098 -0.00098 1.92100 A17 1.96890 0.00018 0.00000 -0.00094 -0.00094 1.96797 A18 1.88402 -0.00032 0.00000 0.00269 0.00269 1.88671 A19 1.93390 -0.00007 0.00000 0.00005 0.00005 1.93395 A20 1.88095 0.00002 0.00000 -0.00009 -0.00009 1.88086 A21 1.87059 0.00017 0.00000 -0.00060 -0.00060 1.86999 A22 1.91764 0.00000 0.00000 -0.00001 -0.00001 1.91764 A23 1.93100 0.00000 0.00000 0.00049 0.00049 1.93148 A24 1.92759 0.00000 0.00000 -0.00061 -0.00061 1.92697 A25 1.89631 0.00000 0.00000 0.00001 0.00001 1.89631 A26 1.89189 0.00000 0.00000 -0.00010 -0.00010 1.89180 A27 1.89863 0.00000 0.00000 0.00023 0.00023 1.89886 A28 1.92705 -0.00063 0.00000 -0.00073 -0.00073 1.92633 A29 1.78749 -0.00004 0.00000 0.00111 0.00111 1.78859 A30 1.88797 -0.00038 0.00000 0.00041 0.00041 1.88839 A31 1.74635 0.00009 0.00000 -0.00097 -0.00097 1.74538 D1 -3.00971 -0.00003 0.00000 -0.00876 -0.00875 -3.01847 D2 0.92159 0.00000 0.00000 -0.00960 -0.00960 0.91198 D3 -0.91567 -0.00002 0.00000 -0.00842 -0.00842 -0.92409 D4 3.01563 0.00001 0.00000 -0.00927 -0.00927 3.00636 D5 1.16489 -0.00001 0.00000 -0.00836 -0.00836 1.15654 D6 -1.18700 0.00001 0.00000 -0.00920 -0.00920 -1.19620 D7 -0.42557 0.00002 0.00000 0.04504 0.04504 -0.38053 D8 1.68500 0.00000 0.00000 0.04338 0.04338 1.72838 D9 -2.50219 -0.00007 0.00000 0.04578 0.04578 -2.45641 D10 1.85746 0.00008 0.00000 0.04627 0.04627 1.90372 D11 -2.31516 0.00005 0.00000 0.04461 0.04461 -2.27055 D12 -0.21917 -0.00001 0.00000 0.04701 0.04701 -0.17216 D13 -3.04812 -0.00027 0.00000 -0.01602 -0.01602 -3.06414 D14 0.87817 -0.00046 0.00000 -0.01828 -0.01828 0.85989 D15 -1.16292 -0.00013 0.00000 -0.02569 -0.02569 -1.18861 D16 2.94971 -0.00017 0.00000 -0.02432 -0.02432 2.92539 D17 0.88625 -0.00028 0.00000 -0.02478 -0.02478 0.86147 D18 0.95510 -0.00006 0.00000 -0.02650 -0.02650 0.92861 D19 -1.21544 -0.00010 0.00000 -0.02513 -0.02513 -1.24058 D20 3.00427 -0.00022 0.00000 -0.02559 -0.02559 2.97868 D21 3.01601 0.00009 0.00000 -0.02650 -0.02650 2.98951 D22 0.84546 0.00005 0.00000 -0.02514 -0.02514 0.82033 D23 -1.21800 -0.00007 0.00000 -0.02559 -0.02560 -1.24360 D24 1.04319 0.00007 0.00000 -0.01102 -0.01102 1.03217 D25 3.13701 0.00007 0.00000 -0.01071 -0.01071 3.12630 D26 -1.04300 0.00007 0.00000 -0.01051 -0.01051 -1.05351 D27 -1.12081 -0.00001 0.00000 -0.00907 -0.00907 -1.12988 D28 0.97301 -0.00001 0.00000 -0.00876 -0.00876 0.96425 D29 3.07618 -0.00001 0.00000 -0.00856 -0.00856 3.06762 D30 3.11450 -0.00010 0.00000 -0.00864 -0.00864 3.10586 D31 -1.07486 -0.00010 0.00000 -0.00833 -0.00833 -1.08320 D32 1.02831 -0.00010 0.00000 -0.00813 -0.00813 1.02018 D33 -1.23332 0.00020 0.00000 0.00134 0.00134 -1.23198 D34 0.84216 0.00004 0.00000 0.00160 0.00160 0.84375 D35 2.92442 0.00006 0.00000 0.00128 0.00128 2.92570 D36 1.30197 0.00005 0.00000 -0.01440 -0.01440 1.28757 D37 0.89251 -0.00016 0.00000 0.00063 0.00063 0.89314 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.138778 0.001800 NO RMS Displacement 0.032010 0.001200 NO Predicted change in Energy=-1.978711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645760 1.815620 -0.144688 2 1 0 -2.452782 1.885451 0.581952 3 1 0 -0.883395 2.551545 0.107666 4 1 0 -2.043432 2.056202 -1.133438 5 6 0 -1.030898 0.444244 -0.142877 6 1 0 -0.506255 0.269747 1.042891 7 6 0 0.213971 0.232775 -0.983230 8 1 0 0.264108 0.998037 -1.761910 9 6 0 1.499374 0.299342 -0.141925 10 1 0 1.657767 1.319150 0.221503 11 6 0 2.714594 -0.198778 -0.890462 12 1 0 2.864610 0.396176 -1.790773 13 1 0 3.605670 -0.122397 -0.270329 14 1 0 2.579572 -1.239600 -1.184591 15 8 0 -2.052042 -0.484283 -0.291403 16 8 0 -1.538260 -1.803192 -0.194167 17 1 0 -1.360609 -1.888953 0.752396 18 1 0 0.162406 -0.744995 -1.457337 19 8 0 1.330228 -0.543306 0.990441 20 8 0 0.406476 0.051443 1.839351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088195 0.000000 3 H 1.089251 1.769634 0.000000 4 H 1.092542 1.771803 1.769573 0.000000 5 C 1.502907 2.150398 2.127262 2.145890 0.000000 6 H 2.257994 2.571368 2.494691 3.207918 1.308337 7 C 2.582082 3.506096 2.787644 2.905738 1.516777 8 H 2.632762 3.696306 2.688021 2.615230 2.145924 9 C 3.491557 4.319639 3.288206 4.076901 2.534418 10 H 3.360634 4.165001 2.826527 4.009736 2.850815 11 C 4.860726 5.763140 4.637462 5.270937 3.873121 12 H 5.006780 6.010193 4.721993 5.222705 4.229994 13 H 5.599036 6.439152 5.238754 6.115848 4.672803 14 H 5.316878 6.181521 5.294794 5.677771 4.117765 15 O 2.340117 2.557144 3.277384 2.676408 1.388150 16 O 3.620746 3.878763 4.414033 4.004041 2.304564 17 H 3.822294 3.932940 4.512364 4.425704 2.520720 18 H 3.398420 4.232866 3.796065 3.580131 2.136836 19 O 3.963528 4.514078 3.906088 4.759189 2.799032 20 O 3.355652 3.622154 3.303484 4.342646 2.479831 6 7 8 9 10 6 H 0.000000 7 C 2.150642 0.000000 8 H 2.998461 1.092923 0.000000 9 C 2.329638 1.537688 2.153696 0.000000 10 H 2.541439 2.171667 2.445265 1.094155 0.000000 11 C 3.785661 2.539283 2.862983 1.511684 2.158113 12 H 4.405493 2.775736 2.669397 2.142883 2.521429 13 H 4.334310 3.483963 3.827039 2.151937 2.472707 14 H 4.094158 2.793653 3.271344 2.149959 3.061703 15 O 2.176778 2.475402 3.118367 3.639913 4.156696 16 O 2.625343 2.799660 3.681471 3.694672 4.487358 17 H 2.339721 3.161238 4.158863 3.710518 4.436706 18 H 2.779919 1.087875 1.772363 2.146726 3.052098 19 O 2.009099 2.396604 3.329833 1.421590 2.041394 20 O 1.230887 2.834943 3.726310 2.276254 2.406292 11 12 13 14 15 11 C 0.000000 12 H 1.089512 0.000000 13 H 1.088309 1.769135 0.000000 14 H 1.089978 1.767617 1.771129 0.000000 15 O 4.812608 5.215054 5.669313 4.777042 0.000000 16 O 4.598449 5.174131 5.412106 4.272600 1.418784 17 H 4.707753 5.435255 5.369414 4.438310 1.881673 18 H 2.670836 2.952179 3.694954 2.482280 2.516178 19 O 2.360712 3.312417 2.635211 2.603161 3.617508 20 O 3.583558 4.397620 3.836119 3.941238 3.297185 16 17 18 19 20 16 O 0.000000 17 H 0.966901 0.000000 18 H 2.368046 2.917384 0.000000 19 O 3.349453 3.017952 2.719578 0.000000 20 O 3.369995 2.840633 3.400299 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 -1.717831 1.745555 0.261547 2 1 0 -2.533246 1.608057 0.968908 3 1 0 -0.990858 2.431219 0.694958 4 1 0 -2.117390 2.197217 -0.649498 5 6 0 -1.043053 0.439177 -0.049549 6 1 0 -0.521231 0.010143 1.070887 7 6 0 0.216978 0.484065 -0.892708 8 1 0 0.239838 1.413510 -1.467243 9 6 0 1.491051 0.401796 -0.035703 10 1 0 1.601190 1.311968 0.561483 11 6 0 2.733346 0.145471 -0.858011 12 1 0 2.864530 0.942532 -1.589121 13 1 0 3.614922 0.109035 -0.220898 14 1 0 2.646897 -0.800571 -1.392411 15 8 0 -2.020915 -0.468632 -0.432471 16 8 0 -1.450235 -1.750841 -0.640344 17 1 0 -1.276956 -2.051227 0.262230 18 1 0 0.212635 -0.354695 -1.585480 19 8 0 1.349738 -0.691482 0.861902 20 8 0 0.393503 -0.353242 1.810005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1613589 1.1313467 1.0745565 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 514.6042761252 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 = 514.5921008025 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.002742 0.002758 -0.008953 Ang= -1.12 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) = -497.828949626 A.U. after 14 cycles NFock= 14 Conv=0.93D-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 -0.000004948 -0.000001911 -0.000004093 2 1 0.000000335 -0.000000520 0.000000398 3 1 0.000000957 -0.000000771 0.000001619 4 1 0.000000813 -0.000000769 0.000000686 5 6 0.000002562 0.000008047 0.000034954 6 1 -0.000025105 0.000010081 -0.000033912 7 6 0.000002046 -0.000015016 -0.000010981 8 1 0.000001051 0.000004124 0.000007032 9 6 -0.000000315 0.000001485 0.000000582 10 1 0.000003235 0.000002535 -0.000005625 11 6 -0.000000653 -0.000001271 -0.000002907 12 1 -0.000001774 -0.000001300 -0.000001850 13 1 -0.000000623 0.000001739 -0.000002330 14 1 -0.000000007 -0.000000014 0.000000973 15 8 0.000016507 0.000015812 0.000000726 16 8 -0.000004699 -0.000016432 0.000019089 17 1 -0.000012249 -0.000020321 -0.000013234 18 1 0.000003741 0.000007057 -0.000008605 19 8 0.000012261 0.000000119 -0.000008842 20 8 0.000006867 0.000007326 0.000026317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034954 RMS 0.000010647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094352 RMS 0.000017559 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 --- -0.17153 0.00108 0.00197 0.00263 0.00811 Eigenvalues --- 0.01079 0.02315 0.02649 0.03532 0.03643 Eigenvalues --- 0.03938 0.04326 0.04429 0.04491 0.05533 Eigenvalues --- 0.05625 0.05802 0.07145 0.07388 0.10310 Eigenvalues --- 0.11519 0.12090 0.12299 0.12884 0.14120 Eigenvalues --- 0.14569 0.14979 0.16853 0.17817 0.18580 Eigenvalues --- 0.19639 0.22064 0.23811 0.24436 0.26214 Eigenvalues --- 0.27410 0.28637 0.29509 0.30357 0.31637 Eigenvalues --- 0.31998 0.32511 0.32893 0.33079 0.33206 Eigenvalues --- 0.33396 0.33789 0.33830 0.33978 0.42755 Eigenvalues --- 0.47583 0.57916 0.78691 1.57519 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94852 0.15441 0.09147 -0.09054 0.08379 D14 D12 A10 D33 A30 1 -0.07030 0.06495 -0.05215 -0.04648 0.04495 RFO step: Lambda0=1.890617175D-08 Lambda=-2.63323131D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247183 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000319 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 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 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 0.00001 0.00000 0.00007 0.00007 2.62329 R7 2.32604 0.00004 0.00000 -0.00060 -0.00060 2.32544 R8 2.06533 0.00000 0.00000 0.00003 0.00003 2.06536 R9 2.90581 -0.00002 0.00000 -0.00004 -0.00004 2.90577 R10 2.05579 0.00000 0.00000 -0.00003 -0.00003 2.05576 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 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R15 2.05661 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R17 2.68111 0.00003 0.00000 -0.00002 -0.00002 2.68109 R18 1.82718 -0.00001 0.00000 -0.00010 -0.00010 1.82707 R19 2.62372 0.00002 0.00000 0.00003 0.00003 2.62375 A1 1.89758 0.00000 0.00000 -0.00003 -0.00003 1.89755 A2 1.89678 0.00000 0.00000 0.00001 0.00001 1.89679 A3 1.94030 0.00000 0.00000 0.00002 0.00002 1.94033 A4 1.89193 0.00000 0.00000 0.00004 0.00004 1.89198 A5 1.90697 0.00000 0.00000 -0.00004 -0.00004 1.90693 A6 1.92937 0.00000 0.00000 0.00000 0.00000 1.92936 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 1.91215 0.00002 0.00000 -0.00006 -0.00006 1.91210 A11 1.95726 -0.00003 0.00000 -0.00009 -0.00009 1.95717 A12 1.90484 0.00001 0.00000 0.00018 0.00018 1.90502 A13 1.89774 0.00000 0.00000 -0.00007 -0.00007 1.89767 A14 1.89758 -0.00001 0.00000 -0.00002 -0.00002 1.89756 A15 1.89333 0.00002 0.00000 0.00006 0.00006 1.89340 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 1.86999 0.00002 0.00000 -0.00007 -0.00007 1.86992 A22 1.91764 0.00000 0.00000 0.00003 0.00003 1.91766 A23 1.93148 0.00000 0.00000 0.00000 0.00000 1.93149 A24 1.92697 0.00000 0.00000 -0.00004 -0.00004 1.92694 A25 1.89631 0.00000 0.00000 0.00001 0.00001 1.89632 A26 1.89180 0.00000 0.00000 0.00001 0.00001 1.89181 A27 1.89886 0.00000 0.00000 -0.00001 -0.00001 1.89885 A28 1.92633 0.00009 0.00000 0.00018 0.00018 1.92651 A29 1.78859 0.00003 0.00000 -0.00009 -0.00009 1.78850 A30 1.88839 -0.00006 0.00000 0.00002 0.00002 1.88841 A31 1.74538 -0.00002 0.00000 -0.00002 -0.00002 1.74537 D1 -3.01847 0.00000 0.00000 0.00034 0.00034 -3.01812 D2 0.91198 0.00000 0.00000 0.00043 0.00043 0.91242 D3 -0.92409 0.00000 0.00000 0.00029 0.00029 -0.92380 D4 3.00636 0.00000 0.00000 0.00038 0.00038 3.00674 D5 1.15654 0.00000 0.00000 0.00032 0.00032 1.15686 D6 -1.19620 0.00000 0.00000 0.00041 0.00041 -1.19579 D7 -0.38053 0.00001 0.00000 -0.00268 -0.00268 -0.38322 D8 1.72838 -0.00001 0.00000 -0.00287 -0.00287 1.72551 D9 -2.45641 0.00000 0.00000 -0.00273 -0.00273 -2.45914 D10 1.90372 -0.00001 0.00000 -0.00294 -0.00294 1.90078 D11 -2.27055 -0.00002 0.00000 -0.00313 -0.00313 -2.27368 D12 -0.17216 -0.00001 0.00000 -0.00299 -0.00299 -0.17514 D13 -3.06414 -0.00001 0.00000 -0.00055 -0.00055 -3.06469 D14 0.85989 0.00000 0.00000 -0.00032 -0.00032 0.85957 D15 -1.18861 0.00000 0.00000 0.00056 0.00056 -1.18806 D16 2.92539 0.00000 0.00000 0.00064 0.00064 2.92603 D17 0.86147 -0.00002 0.00000 0.00072 0.00072 0.86219 D18 0.92861 0.00000 0.00000 0.00038 0.00038 0.92898 D19 -1.24058 -0.00001 0.00000 0.00046 0.00046 -1.24012 D20 2.97868 -0.00002 0.00000 0.00054 0.00054 2.97922 D21 2.98951 0.00000 0.00000 0.00035 0.00035 2.98986 D22 0.82033 0.00000 0.00000 0.00043 0.00043 0.82076 D23 -1.24360 -0.00002 0.00000 0.00051 0.00051 -1.24309 D24 1.03217 0.00001 0.00000 -0.00043 -0.00043 1.03174 D25 3.12630 0.00001 0.00000 -0.00041 -0.00041 3.12589 D26 -1.05351 0.00001 0.00000 -0.00044 -0.00044 -1.05395 D27 -1.12988 0.00000 0.00000 -0.00037 -0.00037 -1.13025 D28 0.96425 0.00000 0.00000 -0.00034 -0.00034 0.96390 D29 3.06762 0.00000 0.00000 -0.00038 -0.00038 3.06725 D30 3.10586 -0.00001 0.00000 -0.00043 -0.00043 3.10543 D31 -1.08320 -0.00001 0.00000 -0.00041 -0.00041 -1.08360 D32 1.02018 -0.00001 0.00000 -0.00044 -0.00044 1.01974 D33 -1.23198 0.00002 0.00000 0.00034 0.00034 -1.23164 D34 0.84375 0.00000 0.00000 0.00044 0.00044 0.84419 D35 2.92570 0.00001 0.00000 0.00042 0.00042 2.92612 D36 1.28757 0.00003 0.00000 0.00482 0.00482 1.29239 D37 0.89314 -0.00001 0.00000 0.00057 0.00057 0.89371 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012972 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-1.222085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.644250 1.815398 -0.143870 2 1 0 -2.451071 1.885773 0.582945 3 1 0 -0.881082 2.550420 0.108688 4 1 0 -2.041844 2.056780 -1.132454 5 6 0 -1.030762 0.443393 -0.142725 6 1 0 -0.506023 0.268602 1.043242 7 6 0 0.213954 0.231328 -0.983071 8 1 0 0.263366 0.995422 -1.762969 9 6 0 1.499478 0.300269 -0.142179 10 1 0 1.656937 1.320708 0.219908 11 6 0 2.714992 -0.197494 -0.890497 12 1 0 2.863883 0.396236 -1.791802 13 1 0 3.606249 -0.119064 -0.270880 14 1 0 2.581108 -1.238940 -1.182932 15 8 0 -2.052997 -0.483869 -0.292013 16 8 0 -1.540911 -1.803529 -0.196220 17 1 0 -1.367473 -1.891998 0.750820 18 1 0 0.163024 -0.747197 -1.455654 19 8 0 1.331637 -0.541236 0.991208 20 8 0 0.407129 0.053225 1.839523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088197 0.000000 3 H 1.089251 1.769615 0.000000 4 H 1.092541 1.771808 1.769600 0.000000 5 C 1.502919 2.150426 2.127245 2.145895 0.000000 6 H 2.257736 2.571056 2.494143 3.207800 1.308596 7 C 2.581948 3.505988 2.787333 2.905721 1.516730 8 H 2.633028 3.696512 2.689029 2.614962 2.145855 9 C 3.489791 4.318155 3.285298 4.075162 2.534286 10 H 3.357809 4.162549 2.822428 4.006453 2.850423 11 C 4.859236 5.761879 4.634777 5.269515 3.873058 12 H 5.005293 6.008900 4.719866 5.220949 4.229650 13 H 5.596964 6.437353 5.235108 6.113719 4.672757 14 H 5.316228 6.181017 5.292853 5.677676 4.117995 15 O 2.340010 2.557189 3.277324 2.676072 1.388187 16 O 3.620780 3.878974 4.414205 4.003680 2.304728 17 H 3.823854 3.933691 4.514862 4.426550 2.523064 18 H 3.399104 4.233428 3.796261 3.581647 2.136917 19 O 3.962074 4.512862 3.902986 4.758151 2.799327 20 O 3.353693 3.620294 3.300191 4.341008 2.479732 6 7 8 9 10 6 H 0.000000 7 C 2.150744 0.000000 8 H 2.999174 1.092941 0.000000 9 C 2.329863 1.537669 2.153641 0.000000 10 H 2.542282 2.171660 2.445332 1.094164 0.000000 11 C 3.785701 2.539223 2.862643 1.511695 2.158106 12 H 4.405681 2.775494 2.668809 2.142910 2.521576 13 H 4.334510 3.483914 3.826653 2.151949 2.472576 14 H 4.093765 2.793752 3.271199 2.149943 3.061674 15 O 2.177670 2.475506 3.117298 3.641071 4.157182 16 O 2.626973 2.799880 3.680250 3.697682 4.490016 17 H 2.344313 3.164775 4.161245 3.717915 4.444142 18 H 2.779200 1.087860 1.772352 2.146744 3.052132 19 O 2.008865 2.396633 3.329866 1.421573 2.041460 20 O 1.230568 2.834797 3.726439 2.276270 2.406592 11 12 13 14 15 11 C 0.000000 12 H 1.089511 0.000000 13 H 1.088308 1.769137 0.000000 14 H 1.089978 1.767621 1.771122 0.000000 15 O 4.813929 5.215329 5.671030 4.778995 0.000000 16 O 4.601530 5.175622 5.416295 4.275910 1.418771 17 H 4.715060 5.441077 5.378203 4.444904 1.881561 18 H 2.670977 2.952131 3.695137 2.482603 2.516774 19 O 2.360646 3.312368 2.635328 2.602855 3.620178 20 O 3.583589 4.397706 3.836386 3.940953 3.299111 16 17 18 19 20 16 O 0.000000 17 H 0.966846 0.000000 18 H 2.367573 2.919163 0.000000 19 O 3.354832 3.027794 2.719413 0.000000 20 O 3.374410 2.849277 3.399773 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 -1.714011 1.748103 0.255484 2 1 0 -2.529014 1.615275 0.964216 3 1 0 -0.985112 2.433915 0.685408 4 1 0 -2.113495 2.196910 -0.657002 5 6 0 -1.042355 0.439005 -0.050953 6 1 0 -0.520311 0.014028 1.071227 7 6 0 0.217121 0.477977 -0.895151 8 1 0 0.240129 1.403928 -1.475330 9 6 0 1.491605 0.400392 -0.038356 10 1 0 1.602252 1.313984 0.553507 11 6 0 2.733392 0.139166 -0.859909 12 1 0 2.864071 0.931776 -1.595929 13 1 0 3.615382 0.106619 -0.223161 14 1 0 2.646627 -0.810111 -1.388489 15 8 0 -2.022684 -0.467945 -0.429714 16 8 0 -1.455348 -1.752236 -0.633767 17 1 0 -1.286018 -2.051696 0.269805 18 1 0 0.212008 -0.364937 -1.582835 19 8 0 1.350710 -0.687751 0.865503 20 8 0 0.394694 -0.344262 1.811963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612479 1.1304792 1.0742423 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 514.5484915261 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 = 514.5363186599 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002262 -0.000266 0.000607 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) = -497.828949825 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -0.000001465 -0.000001344 -0.000002985 2 1 -0.000000139 -0.000001262 0.000000193 3 1 -0.000000298 -0.000000408 0.000001849 4 1 0.000000994 0.000000246 0.000000150 5 6 -0.000019093 0.000002474 0.000010911 6 1 -0.000000554 -0.000007118 0.000000955 7 6 0.000004688 0.000000593 -0.000004192 8 1 -0.000000662 0.000000994 0.000001594 9 6 0.000000068 -0.000002983 0.000000199 10 1 0.000000134 0.000000426 -0.000001161 11 6 0.000000427 0.000001765 -0.000002881 12 1 -0.000000603 -0.000000047 -0.000000640 13 1 -0.000000683 -0.000000431 -0.000001434 14 1 -0.000000721 -0.000000155 -0.000001283 15 8 0.000024105 0.000026121 0.000000696 16 8 0.000005288 -0.000015234 0.000011328 17 1 -0.000004259 -0.000006243 -0.000004045 18 1 -0.000005085 -0.000005217 -0.000000303 19 8 0.000011692 -0.000005777 -0.000012371 20 8 -0.000013835 0.000013598 0.000003418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026121 RMS 0.000007214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023882 RMS 0.000006130 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 --- -0.17191 0.00100 0.00212 0.00247 0.00725 Eigenvalues --- 0.01082 0.02362 0.02651 0.03528 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 0.12090 0.12299 0.12885 0.14120 Eigenvalues --- 0.14569 0.14979 0.16853 0.17823 0.18580 Eigenvalues --- 0.19639 0.22057 0.23808 0.24440 0.26181 Eigenvalues --- 0.27427 0.28638 0.29512 0.30351 0.31642 Eigenvalues --- 0.32002 0.32518 0.32894 0.33079 0.33206 Eigenvalues --- 0.33396 0.33789 0.33834 0.33976 0.42718 Eigenvalues --- 0.47586 0.57917 0.78685 1.57546 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94841 0.15526 0.09144 -0.09136 0.08360 D14 D12 A10 D33 A7 1 -0.07047 0.06427 -0.05205 -0.04600 0.04507 RFO step: Lambda0=6.420128318D-12 Lambda=-4.15654096D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097536 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05639 0.00000 0.00000 0.00000 0.00000 2.05639 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 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 2.62329 -0.00002 0.00000 -0.00006 -0.00006 2.62324 R7 2.32544 0.00000 0.00000 -0.00012 -0.00012 2.32532 R8 2.06536 0.00000 0.00000 0.00001 0.00001 2.06537 R9 2.90577 -0.00001 0.00000 -0.00005 -0.00005 2.90572 R10 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 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 2.05888 0.00000 0.00000 0.00000 0.00000 2.05887 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 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 1.89755 0.00000 0.00000 -0.00001 -0.00001 1.89754 A2 1.89679 0.00000 0.00000 0.00002 0.00002 1.89680 A3 1.94033 0.00000 0.00000 -0.00002 -0.00002 1.94031 A4 1.89198 0.00000 0.00000 0.00001 0.00001 1.89199 A5 1.90693 0.00000 0.00000 -0.00001 -0.00001 1.90692 A6 1.92936 0.00000 0.00000 0.00002 0.00002 1.92938 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 1.91210 0.00000 0.00000 0.00001 0.00001 1.91211 A11 1.95717 -0.00001 0.00000 -0.00003 -0.00003 1.95714 A12 1.90502 0.00000 0.00000 -0.00006 -0.00006 1.90496 A13 1.89767 0.00000 0.00000 0.00004 0.00004 1.89771 A14 1.89756 0.00000 0.00000 0.00003 0.00003 1.89759 A15 1.89340 0.00000 0.00000 0.00001 0.00001 1.89340 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 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A23 1.93149 0.00000 0.00000 -0.00002 -0.00002 1.93147 A24 1.92694 0.00000 0.00000 0.00002 0.00002 1.92695 A25 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A26 1.89181 0.00000 0.00000 0.00001 0.00001 1.89181 A27 1.89885 0.00000 0.00000 -0.00001 -0.00001 1.89884 A28 1.92651 0.00002 0.00000 0.00004 0.00004 1.92654 A29 1.78850 0.00001 0.00000 -0.00007 -0.00007 1.78844 A30 1.88841 -0.00001 0.00000 -0.00004 -0.00004 1.88837 A31 1.74537 0.00000 0.00000 0.00001 0.00001 1.74537 D1 -3.01812 0.00000 0.00000 -0.00067 -0.00067 -3.01879 D2 0.91242 0.00000 0.00000 -0.00052 -0.00052 0.91190 D3 -0.92380 0.00000 0.00000 -0.00071 -0.00071 -0.92451 D4 3.00674 0.00000 0.00000 -0.00056 -0.00056 3.00618 D5 1.15686 0.00000 0.00000 -0.00069 -0.00069 1.15616 D6 -1.19579 0.00000 0.00000 -0.00054 -0.00054 -1.19633 D7 -0.38322 0.00000 0.00000 -0.00109 -0.00109 -0.38431 D8 1.72551 0.00000 0.00000 -0.00105 -0.00105 1.72446 D9 -2.45914 0.00000 0.00000 -0.00110 -0.00110 -2.46024 D10 1.90078 0.00000 0.00000 -0.00124 -0.00124 1.89954 D11 -2.27368 0.00000 0.00000 -0.00120 -0.00120 -2.27488 D12 -0.17514 0.00000 0.00000 -0.00125 -0.00125 -0.17639 D13 -3.06469 0.00000 0.00000 0.00008 0.00008 -3.06461 D14 0.85957 0.00000 0.00000 0.00022 0.00022 0.85979 D15 -1.18806 0.00000 0.00000 0.00038 0.00038 -1.18768 D16 2.92603 0.00000 0.00000 0.00039 0.00039 2.92642 D17 0.86219 0.00000 0.00000 0.00038 0.00038 0.86257 D18 0.92898 0.00000 0.00000 0.00040 0.00040 0.92938 D19 -1.24012 0.00000 0.00000 0.00041 0.00041 -1.23970 D20 2.97922 0.00000 0.00000 0.00040 0.00040 2.97963 D21 2.98986 0.00000 0.00000 0.00046 0.00046 2.99032 D22 0.82076 0.00000 0.00000 0.00047 0.00047 0.82123 D23 -1.24309 0.00000 0.00000 0.00046 0.00046 -1.24262 D24 1.03174 0.00000 0.00000 0.00036 0.00036 1.03209 D25 3.12589 0.00000 0.00000 0.00034 0.00034 3.12623 D26 -1.05395 0.00000 0.00000 0.00034 0.00034 -1.05361 D27 -1.13025 0.00000 0.00000 0.00035 0.00035 -1.12990 D28 0.96390 0.00000 0.00000 0.00033 0.00033 0.96424 D29 3.06725 0.00000 0.00000 0.00033 0.00033 3.06757 D30 3.10543 0.00000 0.00000 0.00034 0.00034 3.10577 D31 -1.08360 0.00000 0.00000 0.00033 0.00033 -1.08328 D32 1.01974 0.00000 0.00000 0.00032 0.00032 1.02006 D33 -1.23164 0.00001 0.00000 0.00008 0.00008 -1.23156 D34 0.84419 0.00001 0.00000 0.00009 0.00009 0.84428 D35 2.92612 0.00001 0.00000 0.00008 0.00008 2.92620 D36 1.29239 0.00001 0.00000 0.00209 0.00209 1.29448 D37 0.89371 0.00002 0.00000 0.00034 0.00034 0.89405 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.005531 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-2.077949D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643673 1.815323 -0.143616 2 1 0 -2.450917 1.885684 0.582731 3 1 0 -0.880386 2.549943 0.109752 4 1 0 -2.040550 2.057280 -1.132347 5 6 0 -1.030699 0.443090 -0.142641 6 1 0 -0.505986 0.268058 1.043305 7 6 0 0.213944 0.230727 -0.983020 8 1 0 0.263048 0.994251 -1.763501 9 6 0 1.499532 0.300586 -0.142347 10 1 0 1.656593 1.321238 0.219320 11 6 0 2.715176 -0.196912 -0.890636 12 1 0 2.863881 0.396767 -1.792003 13 1 0 3.606412 -0.118144 -0.271032 14 1 0 2.581608 -1.238432 -1.182950 15 8 0 -2.053256 -0.483719 -0.292250 16 8 0 -1.541755 -1.803657 -0.196532 17 1 0 -1.370400 -1.892957 0.750784 18 1 0 0.163149 -0.748184 -1.454833 19 8 0 1.332195 -0.540550 0.991382 20 8 0 0.407427 0.053836 1.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088197 0.000000 3 H 1.089252 1.769610 0.000000 4 H 1.092540 1.771818 1.769606 0.000000 5 C 1.502918 2.150409 2.127234 2.145909 0.000000 6 H 2.257685 2.571302 2.493731 3.207750 1.308598 7 C 2.581915 3.505987 2.787556 2.905398 1.516731 8 H 2.633206 3.696629 2.690111 2.614374 2.145868 9 C 3.489149 4.317906 3.284382 4.074095 2.534240 10 H 3.356724 4.162007 2.820989 4.004700 2.850210 11 C 4.858672 5.761643 4.634010 5.268466 3.873071 12 H 5.004750 6.008603 4.719362 5.219760 4.229692 13 H 5.596242 6.437039 5.234027 6.112488 4.672715 14 H 5.315886 6.180942 5.292284 5.677026 4.118073 15 O 2.339967 2.556912 3.277245 2.676303 1.388157 16 O 3.620801 3.878796 4.414187 4.003920 2.304767 17 H 3.824391 3.933686 4.515573 4.427150 2.524029 18 H 3.399333 4.233470 3.796648 3.582027 2.136880 19 O 3.961584 4.512819 3.901786 4.757557 2.799432 20 O 3.353000 3.620120 3.298644 4.340307 2.479641 6 7 8 9 10 6 H 0.000000 7 C 2.150741 0.000000 8 H 2.999489 1.092946 0.000000 9 C 2.330007 1.537643 2.153649 0.000000 10 H 2.542614 2.171651 2.445499 1.094167 0.000000 11 C 3.785791 2.539207 2.862463 1.511698 2.158096 12 H 4.405854 2.775642 2.668732 2.142911 2.521431 13 H 4.334565 3.483888 3.826613 2.151939 2.472663 14 H 4.093772 2.793606 3.270724 2.149959 3.061687 15 O 2.177825 2.475438 3.116768 3.641415 4.157229 16 O 2.627169 2.799957 3.679809 3.698675 4.490805 17 H 2.345798 3.166427 4.162422 3.720997 4.447043 18 H 2.778703 1.087868 1.772381 2.146732 3.052158 19 O 2.008843 2.396584 3.329875 1.421567 2.041462 20 O 1.230506 2.834671 3.726508 2.276249 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089509 0.000000 13 H 1.088308 1.769135 0.000000 14 H 1.089979 1.767626 1.771119 0.000000 15 O 4.814381 5.215626 5.671502 4.779634 0.000000 16 O 4.602703 5.176584 5.417576 4.277221 1.418813 17 H 4.718343 5.444055 5.381703 4.448157 1.881532 18 H 2.671153 2.952719 3.695185 2.482581 2.516743 19 O 2.360660 3.312379 2.635181 2.603035 3.621079 20 O 3.583607 4.397682 3.836332 3.941097 3.299742 16 17 18 19 20 16 O 0.000000 17 H 0.966822 0.000000 18 H 2.367286 2.920107 0.000000 19 O 3.356510 3.031651 2.719144 0.000000 20 O 3.375652 2.852364 3.399347 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 -1.712603 1.748979 0.253896 2 1 0 -2.527990 1.617451 0.962429 3 1 0 -0.983190 2.434380 0.683609 4 1 0 -2.111302 2.197520 -0.659062 5 6 0 -1.042109 0.438999 -0.051314 6 1 0 -0.520132 0.014870 1.071220 7 6 0 0.217211 0.476096 -0.895830 8 1 0 0.240299 1.400919 -1.477809 9 6 0 1.491799 0.399863 -0.039116 10 1 0 1.602557 1.314389 0.551288 11 6 0 2.733470 0.137336 -0.860435 12 1 0 2.864242 0.928972 -1.597484 13 1 0 3.615497 0.105453 -0.223704 14 1 0 2.646502 -0.812611 -1.387778 15 8 0 -2.023258 -0.467430 -0.429087 16 8 0 -1.457129 -1.752504 -0.631848 17 1 0 -1.289867 -2.051933 0.272093 18 1 0 0.211750 -0.368175 -1.581857 19 8 0 1.350997 -0.686847 0.866471 20 8 0 0.395018 -0.341827 1.812444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612593 1.1302119 1.0741266 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 514.5316439127 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 = 514.5194722146 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-ss-15-ts89.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000614 -0.000076 0.000227 Ang= 0.08 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 0.000000234 -0.000000065 -0.000000615 2 1 0.000000744 0.000000217 0.000001402 3 1 -0.000000051 0.000000000 -0.000000703 4 1 -0.000001029 -0.000000695 0.000001182 5 6 0.000004399 0.000000438 -0.000000336 6 1 0.000000381 0.000004332 0.000001789 7 6 -0.000001001 -0.000000558 -0.000000017 8 1 -0.000000214 0.000000599 0.000000407 9 6 0.000000210 -0.000000172 -0.000001619 10 1 0.000000511 0.000000071 -0.000001665 11 6 -0.000000514 -0.000000713 -0.000000736 12 1 -0.000000959 -0.000000181 -0.000001397 13 1 0.000000057 0.000000447 -0.000001716 14 1 -0.000000322 0.000000016 -0.000000656 15 8 -0.000003760 -0.000011421 0.000000431 16 8 -0.000003744 0.000007186 -0.000000951 17 1 0.000002020 -0.000000175 0.000001375 18 1 -0.000001404 0.000000348 -0.000000382 19 8 -0.000002585 0.000004257 0.000004857 20 8 0.000007028 -0.000003928 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011421 RMS 0.000002572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009249 RMS 0.000002978 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 --- -0.17247 0.00089 0.00220 0.00259 0.00704 Eigenvalues --- 0.01084 0.02405 0.02649 0.03529 0.03643 Eigenvalues --- 0.03939 0.04328 0.04430 0.04495 0.05533 Eigenvalues --- 0.05625 0.05801 0.07145 0.07389 0.10299 Eigenvalues --- 0.11518 0.12091 0.12299 0.12886 0.14120 Eigenvalues --- 0.14570 0.14978 0.16855 0.17825 0.18580 Eigenvalues --- 0.19644 0.22069 0.23817 0.24443 0.26226 Eigenvalues --- 0.27438 0.28651 0.29518 0.30360 0.31647 Eigenvalues --- 0.32008 0.32524 0.32895 0.33080 0.33206 Eigenvalues --- 0.33396 0.33791 0.33835 0.33983 0.42757 Eigenvalues --- 0.47581 0.57887 0.78703 1.57604 Eigenvectors required to have negative eigenvalues: R7 R19 A11 R6 A18 1 -0.94850 0.15531 0.09133 -0.09125 0.08350 D14 D12 A10 D33 A7 1 -0.07100 0.06329 -0.05196 -0.04583 0.04517 RFO step: Lambda0=2.072969574D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024536 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05639 0.00000 0.00000 0.00000 0.00000 2.05640 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R4 2.84010 0.00000 0.00000 0.00000 0.00000 2.84010 R5 2.86621 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 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R9 2.90572 0.00001 0.00000 0.00001 0.00001 2.90574 R10 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 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 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 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 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A2 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A3 1.94031 0.00000 0.00000 0.00001 0.00001 1.94031 A4 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A5 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A6 1.92938 0.00000 0.00000 -0.00001 -0.00001 1.92938 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 1.91211 0.00000 0.00000 -0.00001 -0.00001 1.91210 A11 1.95714 0.00001 0.00000 0.00002 0.00002 1.95716 A12 1.90496 0.00000 0.00000 0.00000 0.00000 1.90496 A13 1.89771 0.00000 0.00000 -0.00003 -0.00003 1.89768 A14 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A15 1.89340 0.00000 0.00000 0.00002 0.00002 1.89342 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 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A23 1.93147 0.00000 0.00000 0.00000 0.00000 1.93147 A24 1.92695 0.00000 0.00000 0.00000 0.00000 1.92695 A25 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A26 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A27 1.89884 0.00000 0.00000 0.00000 0.00000 1.89885 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 1.88837 0.00001 0.00000 0.00001 0.00001 1.88838 A31 1.74537 0.00001 0.00000 0.00000 0.00000 1.74537 D1 -3.01879 0.00000 0.00000 0.00018 0.00018 -3.01861 D2 0.91190 0.00000 0.00000 0.00019 0.00019 0.91208 D3 -0.92451 0.00000 0.00000 0.00019 0.00019 -0.92432 D4 3.00618 0.00000 0.00000 0.00019 0.00019 3.00637 D5 1.15616 0.00000 0.00000 0.00019 0.00019 1.15635 D6 -1.19633 0.00000 0.00000 0.00019 0.00019 -1.19614 D7 -0.38431 0.00000 0.00000 0.00032 0.00032 -0.38399 D8 1.72446 0.00000 0.00000 0.00029 0.00029 1.72475 D9 -2.46024 0.00000 0.00000 0.00032 0.00032 -2.45992 D10 1.89954 0.00000 0.00000 0.00031 0.00031 1.89985 D11 -2.27488 0.00000 0.00000 0.00028 0.00028 -2.27459 D12 -0.17639 0.00000 0.00000 0.00032 0.00032 -0.17608 D13 -3.06461 0.00000 0.00000 -0.00013 -0.00013 -3.06474 D14 0.85979 0.00000 0.00000 -0.00013 -0.00013 0.85966 D15 -1.18768 0.00000 0.00000 -0.00018 -0.00018 -1.18786 D16 2.92642 0.00000 0.00000 -0.00017 -0.00017 2.92625 D17 0.86257 0.00000 0.00000 -0.00017 -0.00017 0.86239 D18 0.92938 0.00000 0.00000 -0.00019 -0.00019 0.92919 D19 -1.23970 0.00000 0.00000 -0.00018 -0.00018 -1.23989 D20 2.97963 0.00000 0.00000 -0.00019 -0.00019 2.97944 D21 2.99032 0.00000 0.00000 -0.00020 -0.00020 2.99012 D22 0.82123 0.00000 0.00000 -0.00019 -0.00019 0.82104 D23 -1.24262 0.00000 0.00000 -0.00020 -0.00020 -1.24282 D24 1.03209 0.00000 0.00000 -0.00009 -0.00009 1.03200 D25 3.12623 0.00000 0.00000 -0.00009 -0.00009 3.12614 D26 -1.05361 0.00000 0.00000 -0.00009 -0.00009 -1.05370 D27 -1.12990 0.00000 0.00000 -0.00007 -0.00007 -1.12998 D28 0.96424 0.00000 0.00000 -0.00007 -0.00007 0.96416 D29 3.06757 0.00000 0.00000 -0.00007 -0.00007 3.06750 D30 3.10577 0.00000 0.00000 -0.00007 -0.00007 3.10570 D31 -1.08328 0.00000 0.00000 -0.00007 -0.00007 -1.08334 D32 1.02006 0.00000 0.00000 -0.00006 -0.00006 1.01999 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 0.00000 0.00000 0.00000 0.00000 2.92620 D36 1.29448 0.00000 0.00000 -0.00034 -0.00034 1.29415 D37 0.89405 -0.00001 0.00000 -0.00003 -0.00003 0.89402 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-2.302207D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0925 -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) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5376 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0879 -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) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -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) 108.7208 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6789 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1713 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4029 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2584 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5455 -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) 109.5558 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.1359 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.1461 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.7307 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.724 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.484 -DE/DX = 0.0 ! ! A16 A(7,9,10) 110.0664 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.7528 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.1031 -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) 109.8739 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6651 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.4063 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.651 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.393 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7957 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3828 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.4699 -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) -172.9641 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 52.2478 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) -52.9705 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) 172.2415 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 66.2434 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -68.5447 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) -22.0192 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) 98.8041 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -140.9617 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 108.8359 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) -130.3408 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -10.1066 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) -175.5892 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) 49.2626 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -68.049 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 167.6714 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 49.4214 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 53.2497 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -71.0298 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 170.7201 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 171.3326 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 47.053 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -71.1971 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.1346 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.12 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -60.3677 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -64.7387 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 55.2467 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 175.759 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 177.9474 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -62.0672 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 58.4451 -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) 74.1685 -DE/DX = 0.0 ! ! D37 D(9,19,20,6) 51.2252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.643673 1.815323 -0.143616 2 1 0 -2.450917 1.885684 0.582731 3 1 0 -0.880386 2.549943 0.109752 4 1 0 -2.040550 2.057280 -1.132347 5 6 0 -1.030699 0.443090 -0.142641 6 1 0 -0.505986 0.268058 1.043305 7 6 0 0.213944 0.230727 -0.983020 8 1 0 0.263048 0.994251 -1.763501 9 6 0 1.499532 0.300586 -0.142347 10 1 0 1.656593 1.321238 0.219320 11 6 0 2.715176 -0.196912 -0.890636 12 1 0 2.863881 0.396767 -1.792003 13 1 0 3.606412 -0.118144 -0.271032 14 1 0 2.581608 -1.238432 -1.182950 15 8 0 -2.053256 -0.483719 -0.292250 16 8 0 -1.541755 -1.803657 -0.196532 17 1 0 -1.370400 -1.892957 0.750784 18 1 0 0.163149 -0.748184 -1.454833 19 8 0 1.332195 -0.540550 0.991382 20 8 0 0.407427 0.053836 1.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088197 0.000000 3 H 1.089252 1.769610 0.000000 4 H 1.092540 1.771818 1.769606 0.000000 5 C 1.502918 2.150409 2.127234 2.145909 0.000000 6 H 2.257685 2.571302 2.493731 3.207750 1.308598 7 C 2.581915 3.505987 2.787556 2.905398 1.516731 8 H 2.633206 3.696629 2.690111 2.614374 2.145868 9 C 3.489149 4.317906 3.284382 4.074095 2.534240 10 H 3.356724 4.162007 2.820989 4.004700 2.850210 11 C 4.858672 5.761643 4.634010 5.268466 3.873071 12 H 5.004750 6.008603 4.719362 5.219760 4.229692 13 H 5.596242 6.437039 5.234027 6.112488 4.672715 14 H 5.315886 6.180942 5.292284 5.677026 4.118073 15 O 2.339967 2.556912 3.277245 2.676303 1.388157 16 O 3.620801 3.878796 4.414187 4.003920 2.304767 17 H 3.824391 3.933686 4.515573 4.427150 2.524029 18 H 3.399333 4.233470 3.796648 3.582027 2.136880 19 O 3.961584 4.512819 3.901786 4.757557 2.799432 20 O 3.353000 3.620120 3.298644 4.340307 2.479641 6 7 8 9 10 6 H 0.000000 7 C 2.150741 0.000000 8 H 2.999489 1.092946 0.000000 9 C 2.330007 1.537643 2.153649 0.000000 10 H 2.542614 2.171651 2.445499 1.094167 0.000000 11 C 3.785791 2.539207 2.862463 1.511698 2.158096 12 H 4.405854 2.775642 2.668732 2.142911 2.521431 13 H 4.334565 3.483888 3.826613 2.151939 2.472663 14 H 4.093772 2.793606 3.270724 2.149959 3.061687 15 O 2.177825 2.475438 3.116768 3.641415 4.157229 16 O 2.627169 2.799957 3.679809 3.698675 4.490805 17 H 2.345798 3.166427 4.162422 3.720997 4.447043 18 H 2.778703 1.087868 1.772381 2.146732 3.052158 19 O 2.008843 2.396584 3.329875 1.421567 2.041462 20 O 1.230506 2.834671 3.726508 2.276249 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089509 0.000000 13 H 1.088308 1.769135 0.000000 14 H 1.089979 1.767626 1.771119 0.000000 15 O 4.814381 5.215626 5.671502 4.779634 0.000000 16 O 4.602703 5.176584 5.417576 4.277221 1.418813 17 H 4.718343 5.444055 5.381703 4.448157 1.881532 18 H 2.671153 2.952719 3.695185 2.482581 2.516743 19 O 2.360660 3.312379 2.635181 2.603035 3.621079 20 O 3.583607 4.397682 3.836332 3.941097 3.299742 16 17 18 19 20 16 O 0.000000 17 H 0.966822 0.000000 18 H 2.367286 2.920107 0.000000 19 O 3.356510 3.031651 2.719144 0.000000 20 O 3.375652 2.852364 3.399347 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 -1.712603 1.748979 0.253896 2 1 0 -2.527990 1.617451 0.962429 3 1 0 -0.983190 2.434380 0.683609 4 1 0 -2.111302 2.197520 -0.659062 5 6 0 -1.042109 0.438999 -0.051314 6 1 0 -0.520132 0.014870 1.071220 7 6 0 0.217211 0.476096 -0.895830 8 1 0 0.240299 1.400919 -1.477809 9 6 0 1.491799 0.399863 -0.039116 10 1 0 1.602557 1.314389 0.551288 11 6 0 2.733470 0.137336 -0.860435 12 1 0 2.864242 0.928972 -1.597484 13 1 0 3.615497 0.105453 -0.223704 14 1 0 2.646502 -0.812611 -1.387778 15 8 0 -2.023258 -0.467430 -0.429087 16 8 0 -1.457129 -1.752504 -0.631848 17 1 0 -1.289867 -2.051933 0.272093 18 1 0 0.211750 -0.368175 -1.581857 19 8 0 1.350997 -0.686847 0.866471 20 8 0 0.395018 -0.341827 1.812444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612593 1.1302119 1.0741266 ********************************************************************** 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 0.03959 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 0.12996 Alpha virt. eigenvalues -- 0.13540 0.14021 0.14326 0.14520 0.14808 Alpha virt. eigenvalues -- 0.14964 0.15185 0.16172 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 0.28967 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 -- 0.43006 0.43735 0.44179 0.44365 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 0.55501 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 0.79757 Alpha virt. eigenvalues -- 0.80191 0.81363 0.82521 0.83114 0.83267 Alpha virt. eigenvalues -- 0.83993 0.84500 0.85632 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 0.92911 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 1.07010 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 -- 1.19310 1.19985 1.20990 1.21856 1.22911 Alpha virt. eigenvalues -- 1.23155 1.24106 1.24659 1.25146 1.26442 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 1.58158 Alpha virt. eigenvalues -- 1.58598 1.59242 1.59773 1.60467 1.60877 Alpha virt. eigenvalues -- 1.61586 1.62249 1.63253 1.63885 1.64749 Alpha virt. eigenvalues -- 1.65507 1.65792 1.66497 1.68101 1.68826 Alpha virt. eigenvalues -- 1.70167 1.70494 1.71766 1.72863 1.72944 Alpha virt. eigenvalues -- 1.73527 1.74540 1.75192 1.76135 1.76792 Alpha virt. eigenvalues -- 1.77403 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 1.87546 1.88520 1.88766 1.90332 Alpha virt. eigenvalues -- 1.91274 1.92129 1.93594 1.93784 1.95987 Alpha virt. eigenvalues -- 1.96493 1.96712 1.98154 1.98878 2.00515 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 2.37091 2.38628 2.40532 Alpha virt. eigenvalues -- 2.40886 2.42933 2.44067 2.45330 2.46383 Alpha virt. eigenvalues -- 2.47345 2.49700 2.51623 2.53684 2.57232 Alpha virt. eigenvalues -- 2.58086 2.58925 2.60533 2.60876 2.63176 Alpha virt. eigenvalues -- 2.63676 2.65746 2.67477 2.68584 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 2.98252 3.00319 3.02049 3.04311 Alpha virt. eigenvalues -- 3.05478 3.08379 3.09741 3.11456 3.16386 Alpha virt. eigenvalues -- 3.16665 3.17661 3.20064 3.20659 3.20824 Alpha virt. eigenvalues -- 3.23638 3.24723 3.26874 3.27644 3.29823 Alpha virt. eigenvalues -- 3.30401 3.31344 3.32642 3.35364 3.36973 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 -- 3.61913 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 3.94600 Alpha virt. eigenvalues -- 3.95266 3.96843 3.99624 4.00299 4.01079 Alpha virt. eigenvalues -- 4.03280 4.03559 4.04105 4.05666 4.06891 Alpha virt. eigenvalues -- 4.09063 4.10108 4.10272 4.11302 4.13475 Alpha virt. eigenvalues -- 4.15271 4.15756 4.17823 4.18741 4.20398 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 -- 4.44000 4.45396 4.46879 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 5.23351 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 5.67991 5.71923 Alpha virt. eigenvalues -- 5.76041 5.77590 5.81992 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 6.16696 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 6.56445 6.57649 6.59706 Alpha virt. eigenvalues -- 6.64017 6.66535 6.67887 6.69543 6.71313 Alpha virt. eigenvalues -- 6.75551 6.76686 6.78730 6.81416 6.83606 Alpha virt. eigenvalues -- 6.92069 6.94998 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 7.17569 7.24402 Alpha virt. eigenvalues -- 7.28159 7.33357 7.36439 7.42456 7.44921 Alpha virt. eigenvalues -- 7.52944 7.57357 7.68387 7.70564 7.79748 Alpha virt. eigenvalues -- 7.82798 8.00880 8.04437 8.22879 8.42414 Alpha virt. eigenvalues -- 8.46404 14.41675 15.05020 15.42219 15.67705 Alpha virt. eigenvalues -- 17.49781 17.69825 18.20128 18.82674 19.19953 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 -0.84701 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 0.73132 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 0.81444 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 0.89536 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 1.07240 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 1.27880 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 1.42049 1.42490 Beta virt. eigenvalues -- 1.43051 1.43803 1.44779 1.46173 1.46833 Beta virt. eigenvalues -- 1.47332 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 1.78423 1.79119 1.80107 Beta virt. eigenvalues -- 1.81108 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 1.99043 Beta virt. eigenvalues -- 2.00725 2.02877 2.03672 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 2.29508 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 -- 2.63438 2.64120 2.65968 2.67681 2.68917 Beta virt. eigenvalues -- 2.71460 2.72104 2.73130 2.74328 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 -- 3.16589 3.16867 3.18080 3.20275 3.20958 Beta virt. eigenvalues -- 3.20989 3.23885 3.25001 3.27188 3.27832 Beta virt. eigenvalues -- 3.30086 3.30758 3.31660 3.32914 3.35794 Beta virt. eigenvalues -- 3.37187 3.37411 3.39827 3.41081 3.42571 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 3.63572 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 3.82983 3.85740 3.86611 Beta virt. eigenvalues -- 3.88094 3.88499 3.90671 3.91855 3.93190 Beta virt. eigenvalues -- 3.94842 3.95658 3.97048 4.00273 4.00816 Beta virt. eigenvalues -- 4.01223 4.03506 4.04088 4.04365 4.05890 Beta virt. eigenvalues -- 4.07205 4.09265 4.10510 4.10591 4.11471 Beta virt. eigenvalues -- 4.13740 4.15598 4.16006 4.17995 4.19151 Beta virt. eigenvalues -- 4.20795 4.23975 4.24186 4.26731 4.28599 Beta virt. eigenvalues -- 4.28963 4.29796 4.31516 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 4.49376 Beta virt. eigenvalues -- 4.50999 4.51774 4.53538 4.55564 4.56639 Beta virt. eigenvalues -- 4.59226 4.59792 4.60743 4.61103 4.64710 Beta virt. eigenvalues -- 4.65703 4.67227 4.67933 4.68500 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 5.08393 5.09131 Beta virt. eigenvalues -- 5.12441 5.13771 5.14815 5.15846 5.17637 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 5.68360 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 -- 5.97807 6.00018 6.05573 6.07463 6.17028 Beta virt. eigenvalues -- 6.18014 6.21698 6.30024 6.30886 6.31856 Beta virt. eigenvalues -- 6.37594 6.38847 6.42717 6.45646 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 7.05545 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 8.23008 Beta virt. eigenvalues -- 8.42604 8.46939 14.43079 15.05322 15.42439 Beta virt. eigenvalues -- 15.67934 17.49996 17.69946 18.20215 18.83023 Beta virt. eigenvalues -- 19.20277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.574924 0.482716 0.359798 0.451040 -0.537969 -0.102225 2 H 0.482716 0.405462 -0.026678 0.038259 -0.060573 -0.045861 3 H 0.359798 -0.026678 0.420444 -0.052720 -0.056740 -0.000101 4 H 0.451040 0.038259 -0.052720 0.425344 -0.031272 -0.011486 5 C -0.537969 -0.060573 -0.056740 -0.031272 7.107327 0.200082 6 H -0.102225 -0.045861 -0.000101 -0.011486 0.200082 0.675827 7 C -0.030617 0.008818 0.011260 -0.034699 -0.469588 -0.128219 8 H -0.001917 -0.007427 0.003463 -0.015506 -0.153547 0.055205 9 C -0.091458 -0.005010 0.007256 -0.010600 0.165600 0.007012 10 H -0.042042 -0.002433 0.001494 -0.005077 0.009078 -0.020527 11 C 0.010589 0.000935 -0.000179 0.001891 -0.069374 -0.003903 12 H 0.001829 0.000215 -0.000525 0.000947 0.014876 0.000704 13 H 0.002202 0.000108 0.000432 0.000157 0.001550 0.000449 14 H -0.002152 -0.000060 -0.000243 -0.000394 0.002496 0.000254 15 O 0.043079 0.016739 0.001604 0.001682 -0.635539 0.057587 16 O 0.014299 -0.006337 0.005006 -0.005659 -0.081398 0.022977 17 H 0.004338 0.000165 0.000638 0.000334 0.042167 -0.020609 18 H -0.043999 -0.001637 0.008924 -0.015739 -0.209479 -0.063722 19 O 0.003750 0.000676 -0.003340 0.001100 0.031450 -0.036260 20 O 0.013358 -0.004235 0.013580 -0.002212 -0.268184 -0.031929 7 8 9 10 11 12 1 C -0.030617 -0.001917 -0.091458 -0.042042 0.010589 0.001829 2 H 0.008818 -0.007427 -0.005010 -0.002433 0.000935 0.000215 3 H 0.011260 0.003463 0.007256 0.001494 -0.000179 -0.000525 4 H -0.034699 -0.015506 -0.010600 -0.005077 0.001891 0.000947 5 C -0.469588 -0.153547 0.165600 0.009078 -0.069374 0.014876 6 H -0.128219 0.055205 0.007012 -0.020527 -0.003903 0.000704 7 C 6.402244 0.192634 -0.233092 0.008896 0.139800 -0.006162 8 H 0.192634 0.702795 0.072029 -0.066625 0.021162 -0.012374 9 C -0.233092 0.072029 5.656816 0.341208 -0.366064 0.000734 10 H 0.008896 -0.066625 0.341208 0.621336 -0.152868 -0.004090 11 C 0.139800 0.021162 -0.366064 -0.152868 6.286064 0.401188 12 H -0.006162 -0.012374 0.000734 -0.004090 0.401188 0.364020 13 H -0.003123 0.004138 -0.053064 -0.034418 0.456137 -0.006436 14 H -0.008726 0.006922 -0.021195 -0.003333 0.385570 0.001558 15 O 0.167903 0.024914 0.006072 0.003495 0.001095 -0.001753 16 O -0.018228 0.024428 -0.002695 -0.009390 0.006140 0.001198 17 H -0.007576 0.001801 0.000311 -0.002056 0.001764 0.000350 18 H 0.513741 -0.168051 -0.006007 0.061039 -0.046137 -0.010942 19 O 0.078121 -0.006761 -0.097091 -0.103000 0.099109 -0.008090 20 O 0.095999 -0.004227 -0.029636 -0.013160 -0.020988 0.001101 13 14 15 16 17 18 1 C 0.002202 -0.002152 0.043079 0.014299 0.004338 -0.043999 2 H 0.000108 -0.000060 0.016739 -0.006337 0.000165 -0.001637 3 H 0.000432 -0.000243 0.001604 0.005006 0.000638 0.008924 4 H 0.000157 -0.000394 0.001682 -0.005659 0.000334 -0.015739 5 C 0.001550 0.002496 -0.635539 -0.081398 0.042167 -0.209479 6 H 0.000449 0.000254 0.057587 0.022977 -0.020609 -0.063722 7 C -0.003123 -0.008726 0.167903 -0.018228 -0.007576 0.513741 8 H 0.004138 0.006922 0.024914 0.024428 0.001801 -0.168051 9 C -0.053064 -0.021195 0.006072 -0.002695 0.000311 -0.006007 10 H -0.034418 -0.003333 0.003495 -0.009390 -0.002056 0.061039 11 C 0.456137 0.385570 0.001095 0.006140 0.001764 -0.046137 12 H -0.006436 0.001558 -0.001753 0.001198 0.000350 -0.010942 13 H 0.393649 -0.005877 -0.000124 0.000640 0.000211 -0.003224 14 H -0.005877 0.401622 0.000495 -0.001081 -0.000957 -0.029934 15 O -0.000124 0.000495 8.961997 -0.212423 0.034710 0.059814 16 O 0.000640 -0.001081 -0.212423 8.498184 0.197467 -0.081824 17 H 0.000211 -0.000957 0.034710 0.197467 0.553565 -0.005801 18 H -0.003224 -0.029934 0.059814 -0.081824 -0.005801 0.731396 19 O 0.019421 0.017389 -0.001893 -0.004522 0.010190 0.007042 20 O -0.001051 -0.002798 0.032120 -0.003029 -0.001944 0.004509 19 20 1 C 0.003750 0.013358 2 H 0.000676 -0.004235 3 H -0.003340 0.013580 4 H 0.001100 -0.002212 5 C 0.031450 -0.268184 6 H -0.036260 -0.031929 7 C 0.078121 0.095999 8 H -0.006761 -0.004227 9 C -0.097091 -0.029636 10 H -0.103000 -0.013160 11 C 0.099109 -0.020988 12 H -0.008090 0.001101 13 H 0.019421 -0.001051 14 H 0.017389 -0.002798 15 O -0.001893 0.032120 16 O -0.004522 -0.003029 17 H 0.010190 -0.001944 18 H 0.007042 0.004509 19 O 8.730907 -0.262094 20 O -0.262094 9.023267 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007046 0.004999 -0.004229 0.003120 -0.027421 0.002331 2 H 0.004999 0.005088 0.001027 -0.001182 -0.016681 0.001794 3 H -0.004229 0.001027 -0.001052 0.001770 0.003090 0.000225 4 H 0.003120 -0.001182 0.001770 0.005243 0.002411 -0.001453 5 C -0.027421 -0.016681 0.003090 0.002411 0.806502 0.029457 6 H 0.002331 0.001794 0.000225 -0.001453 0.029457 -0.077415 7 C 0.014615 0.001987 0.000524 -0.001422 -0.170585 0.000441 8 H 0.000052 -0.000108 -0.000475 0.000195 -0.005424 -0.000445 9 C -0.002653 -0.001013 -0.000261 0.001520 0.076165 0.002236 10 H 0.000904 -0.000040 0.000116 0.000252 -0.009511 -0.001877 11 C -0.000287 0.000050 -0.000077 -0.000268 -0.010197 -0.000652 12 H 0.000162 -0.000003 0.000055 -0.000006 0.000847 -0.000249 13 H -0.000152 -0.000002 -0.000051 -0.000026 -0.001685 0.000118 14 H 0.000066 0.000007 -0.000007 -0.000009 -0.002171 -0.000069 15 O 0.007090 0.002794 -0.000177 0.000583 -0.059561 -0.003627 16 O 0.001799 0.000453 -0.000222 -0.000036 -0.024245 0.002450 17 H -0.001171 -0.000142 -0.000008 0.000047 0.014942 0.000463 18 H -0.000237 -0.000152 -0.000048 0.000501 0.017328 0.001202 19 O -0.001611 -0.000489 -0.000027 0.000003 0.043993 0.005173 20 O 0.008767 0.002172 0.001042 -0.000203 -0.176701 -0.059333 7 8 9 10 11 12 1 C 0.014615 0.000052 -0.002653 0.000904 -0.000287 0.000162 2 H 0.001987 -0.000108 -0.001013 -0.000040 0.000050 -0.000003 3 H 0.000524 -0.000475 -0.000261 0.000116 -0.000077 0.000055 4 H -0.001422 0.000195 0.001520 0.000252 -0.000268 -0.000006 5 C -0.170585 -0.005424 0.076165 -0.009511 -0.010197 0.000847 6 H 0.000441 -0.000445 0.002236 -0.001877 -0.000652 -0.000249 7 C 0.115884 0.005372 -0.065734 0.013128 0.012030 -0.002920 8 H 0.005372 0.014395 0.001126 -0.001023 -0.000972 0.000145 9 C -0.065734 0.001126 0.111594 -0.011159 -0.021258 0.007860 10 H 0.013128 -0.001023 -0.011159 0.001403 0.001457 -0.000797 11 C 0.012030 -0.000972 -0.021258 0.001457 0.007279 -0.003646 12 H -0.002920 0.000145 0.007860 -0.000797 -0.003646 0.000379 13 H 0.003475 0.000008 -0.009919 0.001349 0.004254 -0.000544 14 H 0.003699 -0.000519 -0.007572 0.000406 0.002065 -0.001087 15 O 0.004298 0.000563 -0.002503 0.000228 -0.000180 0.000027 16 O 0.014368 0.000041 -0.005509 -0.000191 0.001328 -0.000036 17 H -0.005879 -0.000222 0.002811 0.000101 -0.000572 0.000034 18 H -0.018289 0.001091 0.004817 -0.000067 -0.003869 0.000654 19 O -0.025569 0.000258 -0.013056 -0.001867 0.000728 -0.000573 20 O 0.071794 0.000730 -0.025797 0.009171 0.009686 -0.000475 13 14 15 16 17 18 1 C -0.000152 0.000066 0.007090 0.001799 -0.001171 -0.000237 2 H -0.000002 0.000007 0.002794 0.000453 -0.000142 -0.000152 3 H -0.000051 -0.000007 -0.000177 -0.000222 -0.000008 -0.000048 4 H -0.000026 -0.000009 0.000583 -0.000036 0.000047 0.000501 5 C -0.001685 -0.002171 -0.059561 -0.024245 0.014942 0.017328 6 H 0.000118 -0.000069 -0.003627 0.002450 0.000463 0.001202 7 C 0.003475 0.003699 0.004298 0.014368 -0.005879 -0.018289 8 H 0.000008 -0.000519 0.000563 0.000041 -0.000222 0.001091 9 C -0.009919 -0.007572 -0.002503 -0.005509 0.002811 0.004817 10 H 0.001349 0.000406 0.000228 -0.000191 0.000101 -0.000067 11 C 0.004254 0.002065 -0.000180 0.001328 -0.000572 -0.003869 12 H -0.000544 -0.001087 0.000027 -0.000036 0.000034 0.000654 13 H -0.000750 0.001070 0.000012 0.000064 -0.000052 -0.000248 14 H 0.001070 0.001527 -0.000082 0.000254 -0.000126 -0.000493 15 O 0.000012 -0.000082 0.128158 -0.006263 -0.001907 -0.000015 16 O 0.000064 0.000254 -0.006263 0.014054 -0.003302 -0.003808 17 H -0.000052 -0.000126 -0.001907 -0.003302 0.004463 0.000350 18 H -0.000248 -0.000493 -0.000015 -0.003808 0.000350 0.004438 19 O 0.002406 0.000272 -0.003070 -0.002892 0.002175 0.002944 20 O 0.000336 0.001404 0.015741 0.005173 -0.005907 -0.002214 19 20 1 C -0.001611 0.008767 2 H -0.000489 0.002172 3 H -0.000027 0.001042 4 H 0.000003 -0.000203 5 C 0.043993 -0.176701 6 H 0.005173 -0.059333 7 C -0.025569 0.071794 8 H 0.000258 0.000730 9 C -0.013056 -0.025797 10 H -0.001867 0.009171 11 C 0.000728 0.009686 12 H -0.000573 -0.000475 13 H 0.002406 0.000336 14 H 0.000272 0.001404 15 O -0.003070 0.015741 16 O -0.002892 0.005173 17 H 0.002175 -0.005907 18 H 0.002944 -0.002214 19 O 0.107932 -0.046829 20 O -0.046829 0.608032 Mulliken charges and spin densities: 1 2 1 C -1.109544 -0.000904 2 H 0.206157 0.000557 3 H 0.306627 0.001216 4 H 0.264609 0.011038 5 C 0.999034 0.490550 6 H 0.444743 -0.099230 7 C -0.679387 -0.028781 8 H 0.326944 0.014787 9 C 0.658876 0.041695 10 H 0.412472 0.001983 11 C -1.151932 -0.003101 12 H 0.261652 -0.000173 13 H 0.228223 -0.000336 14 H 0.260444 -0.001365 15 O -0.561574 0.082113 16 O -0.343753 -0.006521 17 H 0.190930 0.006097 18 H 0.300030 0.003884 19 O -0.476104 0.069900 20 O -0.538448 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 -0.332150 0.011907 5 C 0.999034 0.490550 7 C -0.052414 -0.010109 9 C 1.071348 0.043678 11 C -0.401612 -0.004975 15 O -0.561574 0.082113 16 O -0.152823 -0.000424 19 O -0.476104 0.069900 20 O -0.093705 0.317360 Electronic spatial extent (au): = 1294.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= 2.3785 Z= -1.2187 Tot= 2.7337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2111 YY= -51.9431 ZZ= -58.8315 XY= -0.3691 XZ= -5.7109 YZ= -1.3451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1174 YY= 3.3855 ZZ= -3.5029 XY= -0.3691 XZ= -5.7109 YZ= -1.3451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1292 YYY= -13.2638 ZZZ= -4.3975 XYY= -5.4608 XXY= 4.8071 XXZ= 5.4357 XZZ= -4.3007 YZZ= -0.0369 YYZ= 5.4853 XYZ= 5.7653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.8462 YYYY= -369.2589 ZZZZ= -328.8150 XXXY= -1.1404 XXXZ= -1.0840 YYYX= 13.3129 YYYZ= -10.9670 ZZZX= 4.7255 ZZZY= 1.6162 XXYY= -219.3614 XXZZ= -206.4369 YYZZ= -115.9922 XXYZ= -4.4161 YYXZ= -6.6312 ZZXY= 1.7540 N-N= 5.145194722146D+02 E-N=-2.195912756856D+03 KE= 4.949968933297D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00241 -2.70677 -0.96584 -0.90288 2 H(1) 0.00208 9.31225 3.32284 3.10623 3 H(1) 0.00147 6.59212 2.35223 2.19889 4 H(1) 0.01083 48.41495 17.27566 16.14949 5 C(13) 0.08739 98.24202 35.05520 32.77001 6 H(1) -0.01468 -65.62485 -23.41658 -21.89009 7 C(13) 0.02512 28.23865 10.07625 9.41940 8 H(1) 0.01221 54.58078 19.47578 18.20619 9 C(13) -0.00226 -2.54359 -0.90761 -0.84845 10 H(1) 0.00056 2.51609 0.89780 0.83928 11 C(13) -0.00189 -2.12714 -0.75902 -0.70954 12 H(1) -0.00016 -0.70617 -0.25198 -0.23555 13 H(1) -0.00009 -0.38163 -0.13617 -0.12730 14 H(1) -0.00001 -0.04518 -0.01612 -0.01507 15 O(17) 0.01435 -8.70178 -3.10501 -2.90260 16 O(17) 0.02822 -17.10745 -6.10436 -5.70643 17 H(1) 0.00165 7.35501 2.62445 2.45337 18 H(1) -0.00002 -0.07531 -0.02687 -0.02512 19 O(17) 0.01896 -11.49163 -4.10050 -3.83319 20 O(17) 0.04706 -28.52993 -10.18019 -9.51656 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001367 0.011485 -0.010118 2 Atom 0.003737 -0.000025 -0.003712 3 Atom -0.006715 0.011485 -0.004770 4 Atom -0.001709 0.003834 -0.002125 5 Atom -0.236985 -0.167699 0.404684 6 Atom 0.011404 -0.077549 0.066145 7 Atom -0.013643 -0.023903 0.037546 8 Atom -0.003035 0.001510 0.001525 9 Atom 0.009850 -0.016916 0.007066 10 Atom 0.001805 0.002327 -0.004131 11 Atom 0.001560 -0.002557 0.000997 12 Atom 0.001710 -0.001744 0.000034 13 Atom 0.003256 -0.002134 -0.001122 14 Atom 0.001310 -0.002279 0.000970 15 Atom -0.249503 -0.251733 0.501236 16 Atom -0.011144 0.023107 -0.011963 17 Atom -0.003805 0.009698 -0.005893 18 Atom -0.003164 -0.003684 0.006848 19 Atom 0.235003 -0.213057 -0.021946 20 Atom 0.496754 -0.895100 0.398346 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014503 0.002782 -0.003693 2 Atom -0.008366 -0.003501 0.003729 3 Atom -0.001368 0.000544 0.002889 4 Atom -0.005310 0.002083 -0.002822 5 Atom -0.093513 0.207289 -0.300379 6 Atom -0.063943 0.136148 -0.073562 7 Atom 0.002865 -0.014029 -0.014625 8 Atom 0.001950 -0.004676 -0.004852 9 Atom -0.007654 0.015267 -0.015579 10 Atom 0.006739 -0.000999 -0.003276 11 Atom 0.000470 -0.002724 -0.001248 12 Atom 0.000757 -0.002154 -0.000902 13 Atom 0.000574 -0.002238 -0.000530 14 Atom -0.001218 -0.002911 0.000576 15 Atom -0.013509 0.084056 0.018199 16 Atom 0.018801 0.005733 -0.021683 17 Atom 0.003403 0.003093 0.001357 18 Atom -0.002330 -0.005443 0.003562 19 Atom 0.036492 0.333006 -0.015585 20 Atom -0.322288 1.414400 -0.298701 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 2.898 1.034 0.967 -0.5409 0.8287 -0.1440 Baa -0.0070 -3.738 -1.334 -1.247 0.4940 0.7881 -0.3672 2 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 -0.0071 -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 -0.0050 -2.658 -0.949 -0.887 0.8672 0.4679 -0.1703 4 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 -0.3021 -40.541 -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 0.9472 Baa -0.0061 -3.266 -1.165 -1.090 0.7863 0.1757 0.5924 8 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 -0.0246 -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 -0.0021 -1.137 -0.406 -0.379 0.0737 0.8925 0.4451 12 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 -0.0024 -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 -0.0027 -1.445 -0.516 -0.482 0.3998 0.8996 0.1755 14 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 -0.1917 -0.6638 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 0.2507 0.9600 0.1248 Baa -0.0060 -3.193 -1.139 -1.065 0.8296 0.5182 0.2081 18 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 0.2846 0.8727 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 -0.4360 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-NODE231\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,-1.6436733033,1.8153225305,-0.143616043\H,-2.4509168191, 1.8856837302,0.5827314073\H,-0.8803858409,2.5499430731,0.1097515146\H, -2.040549722,2.0572795877,-1.132346861\C,-1.0306990425,0.4430897903,-0 .1426406278\H,-0.5059861747,0.2680584735,1.0433054073\C,0.2139443684,0 .2307274323,-0.9830195845\H,0.263048236,0.9942507678,-1.7635014473\C,1 .4995315305,0.3005863175,-0.1423470857\H,1.6565926593,1.3212383649,0.2 19319585\C,2.7151761208,-0.1969115636,-0.8906359967\H,2.8638809244,0.3 967667163,-1.7920033622\H,3.6064121946,-0.1181440592,-0.2710324366\H,2 .5816083686,-1.2384323892,-1.1829496877\O,-2.0532559194,-0.483719352,- 0.2922501289\O,-1.5417547621,-1.8036565634,-0.1965317591\H,-1.37039975 89,-1.8929573436,0.7507838371\H,0.1631494048,-0.7481841698,-1.45483332 9\O,1.3321946571,-0.5405497548,0.991381665\O,0.4074268785,0.0538364115 ,1.8395029332\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8289499\S2=0 .757969\S2-1=0.\S2A=0.750035\RMSD=4.817e-09\RMSF=2.572e-06\Dipole=0.25 44453,0.7892314,-0.68494\Quadrupole=-0.0830452,1.895815,-1.8127699,-1. 1873289,-4.1649812,-1.8615773\PG=C01 [X(C5H11O4)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 4 days 16 hours 36 minutes 39.2 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 04:33:23 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-ss-15-ts89.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.6436733033,1.8153225305,-0.143616043 H,0,-2.4509168191,1.8856837302,0.5827314073 H,0,-0.8803858409,2.5499430731,0.1097515146 H,0,-2.040549722,2.0572795877,-1.132346861 C,0,-1.0306990425,0.4430897903,-0.1426406278 H,0,-0.5059861747,0.2680584735,1.0433054073 C,0,0.2139443684,0.2307274323,-0.9830195845 H,0,0.263048236,0.9942507678,-1.7635014473 C,0,1.4995315305,0.3005863175,-0.1423470857 H,0,1.6565926593,1.3212383649,0.219319585 C,0,2.7151761208,-0.1969115636,-0.8906359967 H,0,2.8638809244,0.3967667163,-1.7920033622 H,0,3.6064121946,-0.1181440592,-0.2710324366 H,0,2.5816083686,-1.2384323892,-1.1829496877 O,0,-2.0532559194,-0.483719352,-0.2922501289 O,0,-1.5417547621,-1.8036565634,-0.1965317591 H,0,-1.3703997589,-1.8929573436,0.7507838371 H,0,0.1631494048,-0.7481841698,-1.454833329 O,0,1.3321946571,-0.5405497548,0.991381665 O,0,0.4074268785,0.0538364115,1.8395029332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0925 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) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5376 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0879 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) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.09 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) 108.7208 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6789 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1713 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4029 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.2584 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.5455 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) 109.5558 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 112.1359 calculate D2E/DX2 analytically ! ! A12 A(5,7,18) 109.1461 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 108.7307 calculate D2E/DX2 analytically ! ! A14 A(8,7,18) 108.724 calculate D2E/DX2 analytically ! ! A15 A(9,7,18) 108.484 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 110.0664 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 112.7528 calculate D2E/DX2 analytically ! ! A18 A(7,9,19) 108.1031 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) 109.8739 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 110.6651 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.4063 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.651 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.393 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7957 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 110.3828 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 102.4699 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) -172.9641 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 52.2478 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,7) -52.9705 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,15) 172.2415 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,7) 66.2434 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,15) -68.5447 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) -22.0192 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) 98.8041 calculate D2E/DX2 analytically ! ! D9 D(1,5,7,18) -140.9617 calculate D2E/DX2 analytically ! ! D10 D(15,5,7,8) 108.8359 calculate D2E/DX2 analytically ! ! D11 D(15,5,7,9) -130.3408 calculate D2E/DX2 analytically ! ! D12 D(15,5,7,18) -10.1066 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,16) -175.5892 calculate D2E/DX2 analytically ! ! D14 D(7,5,15,16) 49.2626 calculate D2E/DX2 analytically ! ! D15 D(5,7,9,10) -68.049 calculate D2E/DX2 analytically ! ! D16 D(5,7,9,11) 167.6714 calculate D2E/DX2 analytically ! ! D17 D(5,7,9,19) 49.4214 calculate D2E/DX2 analytically ! ! D18 D(8,7,9,10) 53.2497 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,11) -71.0298 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,19) 170.7201 calculate D2E/DX2 analytically ! ! D21 D(18,7,9,10) 171.3326 calculate D2E/DX2 analytically ! ! D22 D(18,7,9,11) 47.053 calculate D2E/DX2 analytically ! ! D23 D(18,7,9,19) -71.1971 calculate D2E/DX2 analytically ! ! D24 D(7,9,11,12) 59.1346 calculate D2E/DX2 analytically ! ! D25 D(7,9,11,13) 179.12 calculate D2E/DX2 analytically ! ! D26 D(7,9,11,14) -60.3677 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -64.7387 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,13) 55.2467 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,14) 175.759 calculate D2E/DX2 analytically ! ! D30 D(19,9,11,12) 177.9474 calculate D2E/DX2 analytically ! ! D31 D(19,9,11,13) -62.0672 calculate D2E/DX2 analytically ! ! D32 D(19,9,11,14) 58.4451 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) 74.1685 calculate D2E/DX2 analytically ! ! D37 D(9,19,20,6) 51.2252 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 -1.643673 1.815323 -0.143616 2 1 0 -2.450917 1.885684 0.582731 3 1 0 -0.880386 2.549943 0.109752 4 1 0 -2.040550 2.057280 -1.132347 5 6 0 -1.030699 0.443090 -0.142641 6 1 0 -0.505986 0.268058 1.043305 7 6 0 0.213944 0.230727 -0.983020 8 1 0 0.263048 0.994251 -1.763501 9 6 0 1.499532 0.300586 -0.142347 10 1 0 1.656593 1.321238 0.219320 11 6 0 2.715176 -0.196912 -0.890636 12 1 0 2.863881 0.396767 -1.792003 13 1 0 3.606412 -0.118144 -0.271032 14 1 0 2.581608 -1.238432 -1.182950 15 8 0 -2.053256 -0.483719 -0.292250 16 8 0 -1.541755 -1.803657 -0.196532 17 1 0 -1.370400 -1.892957 0.750784 18 1 0 0.163149 -0.748184 -1.454833 19 8 0 1.332195 -0.540550 0.991382 20 8 0 0.407427 0.053836 1.839503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088197 0.000000 3 H 1.089252 1.769610 0.000000 4 H 1.092540 1.771818 1.769606 0.000000 5 C 1.502918 2.150409 2.127234 2.145909 0.000000 6 H 2.257685 2.571302 2.493731 3.207750 1.308598 7 C 2.581915 3.505987 2.787556 2.905398 1.516731 8 H 2.633206 3.696629 2.690111 2.614374 2.145868 9 C 3.489149 4.317906 3.284382 4.074095 2.534240 10 H 3.356724 4.162007 2.820989 4.004700 2.850210 11 C 4.858672 5.761643 4.634010 5.268466 3.873071 12 H 5.004750 6.008603 4.719362 5.219760 4.229692 13 H 5.596242 6.437039 5.234027 6.112488 4.672715 14 H 5.315886 6.180942 5.292284 5.677026 4.118073 15 O 2.339967 2.556912 3.277245 2.676303 1.388157 16 O 3.620801 3.878796 4.414187 4.003920 2.304767 17 H 3.824391 3.933686 4.515573 4.427150 2.524029 18 H 3.399333 4.233470 3.796648 3.582027 2.136880 19 O 3.961584 4.512819 3.901786 4.757557 2.799432 20 O 3.353000 3.620120 3.298644 4.340307 2.479641 6 7 8 9 10 6 H 0.000000 7 C 2.150741 0.000000 8 H 2.999489 1.092946 0.000000 9 C 2.330007 1.537643 2.153649 0.000000 10 H 2.542614 2.171651 2.445499 1.094167 0.000000 11 C 3.785791 2.539207 2.862463 1.511698 2.158096 12 H 4.405854 2.775642 2.668732 2.142911 2.521431 13 H 4.334565 3.483888 3.826613 2.151939 2.472663 14 H 4.093772 2.793606 3.270724 2.149959 3.061687 15 O 2.177825 2.475438 3.116768 3.641415 4.157229 16 O 2.627169 2.799957 3.679809 3.698675 4.490805 17 H 2.345798 3.166427 4.162422 3.720997 4.447043 18 H 2.778703 1.087868 1.772381 2.146732 3.052158 19 O 2.008843 2.396584 3.329875 1.421567 2.041462 20 O 1.230506 2.834671 3.726508 2.276249 2.406599 11 12 13 14 15 11 C 0.000000 12 H 1.089509 0.000000 13 H 1.088308 1.769135 0.000000 14 H 1.089979 1.767626 1.771119 0.000000 15 O 4.814381 5.215626 5.671502 4.779634 0.000000 16 O 4.602703 5.176584 5.417576 4.277221 1.418813 17 H 4.718343 5.444055 5.381703 4.448157 1.881532 18 H 2.671153 2.952719 3.695185 2.482581 2.516743 19 O 2.360660 3.312379 2.635181 2.603035 3.621079 20 O 3.583607 4.397682 3.836332 3.941097 3.299742 16 17 18 19 20 16 O 0.000000 17 H 0.966822 0.000000 18 H 2.367286 2.920107 0.000000 19 O 3.356510 3.031651 2.719144 0.000000 20 O 3.375652 2.852364 3.399347 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 -1.712603 1.748979 0.253896 2 1 0 -2.527990 1.617451 0.962429 3 1 0 -0.983190 2.434380 0.683609 4 1 0 -2.111302 2.197520 -0.659062 5 6 0 -1.042109 0.438999 -0.051314 6 1 0 -0.520132 0.014870 1.071220 7 6 0 0.217211 0.476096 -0.895830 8 1 0 0.240299 1.400919 -1.477809 9 6 0 1.491799 0.399863 -0.039116 10 1 0 1.602557 1.314389 0.551288 11 6 0 2.733470 0.137336 -0.860435 12 1 0 2.864242 0.928972 -1.597484 13 1 0 3.615497 0.105453 -0.223704 14 1 0 2.646502 -0.812611 -1.387778 15 8 0 -2.023258 -0.467430 -0.429087 16 8 0 -1.457129 -1.752504 -0.631848 17 1 0 -1.289867 -2.051933 0.272093 18 1 0 0.211750 -0.368175 -1.581857 19 8 0 1.350997 -0.686847 0.866471 20 8 0 0.395018 -0.341827 1.812444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612593 1.1302119 1.0741266 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 514.5316439127 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 = 514.5194722146 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-ss-15-ts89.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 0.90429634D+02 **** Warning!!: The largest beta MO coefficient is 0.90521681D+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 1.22D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-14 1.52D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.52D-15 9.93D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.91D-15 1.09D-08. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.86D-15 5.28D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 6.12D-15 7.08D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.98D-15 4.10D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-14 8.23D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.06D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 499 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 0.03959 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 0.12996 Alpha virt. eigenvalues -- 0.13540 0.14021 0.14326 0.14520 0.14808 Alpha virt. eigenvalues -- 0.14964 0.15185 0.16172 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 0.28967 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 -- 0.43006 0.43735 0.44179 0.44365 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 0.55501 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 0.79757 Alpha virt. eigenvalues -- 0.80191 0.81363 0.82521 0.83114 0.83267 Alpha virt. eigenvalues -- 0.83993 0.84500 0.85632 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 0.92911 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 1.07010 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 -- 1.19310 1.19985 1.20990 1.21856 1.22911 Alpha virt. eigenvalues -- 1.23155 1.24106 1.24659 1.25146 1.26442 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 1.58158 Alpha virt. eigenvalues -- 1.58598 1.59242 1.59773 1.60467 1.60877 Alpha virt. eigenvalues -- 1.61586 1.62249 1.63253 1.63885 1.64749 Alpha virt. eigenvalues -- 1.65507 1.65792 1.66497 1.68101 1.68826 Alpha virt. eigenvalues -- 1.70167 1.70494 1.71766 1.72863 1.72944 Alpha virt. eigenvalues -- 1.73527 1.74540 1.75192 1.76135 1.76792 Alpha virt. eigenvalues -- 1.77403 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 1.87546 1.88520 1.88766 1.90332 Alpha virt. eigenvalues -- 1.91274 1.92129 1.93594 1.93784 1.95987 Alpha virt. eigenvalues -- 1.96493 1.96712 1.98154 1.98878 2.00515 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 2.37091 2.38628 2.40532 Alpha virt. eigenvalues -- 2.40886 2.42933 2.44067 2.45330 2.46383 Alpha virt. eigenvalues -- 2.47345 2.49700 2.51623 2.53684 2.57232 Alpha virt. eigenvalues -- 2.58086 2.58925 2.60533 2.60876 2.63176 Alpha virt. eigenvalues -- 2.63676 2.65746 2.67477 2.68584 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 2.98252 3.00319 3.02049 3.04311 Alpha virt. eigenvalues -- 3.05478 3.08379 3.09741 3.11456 3.16386 Alpha virt. eigenvalues -- 3.16665 3.17661 3.20064 3.20659 3.20824 Alpha virt. eigenvalues -- 3.23638 3.24723 3.26874 3.27644 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 3.94600 Alpha virt. eigenvalues -- 3.95266 3.96843 3.99624 4.00299 4.01079 Alpha virt. eigenvalues -- 4.03280 4.03559 4.04105 4.05666 4.06891 Alpha virt. eigenvalues -- 4.09063 4.10108 4.10272 4.11302 4.13475 Alpha virt. eigenvalues -- 4.15271 4.15756 4.17823 4.18741 4.20398 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 -- 4.44000 4.45396 4.46879 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 5.23351 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 5.67991 5.71923 Alpha virt. eigenvalues -- 5.76041 5.77590 5.81992 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 6.16696 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 6.56445 6.57649 6.59706 Alpha virt. eigenvalues -- 6.64017 6.66535 6.67887 6.69543 6.71313 Alpha virt. eigenvalues -- 6.75551 6.76686 6.78730 6.81416 6.83606 Alpha virt. eigenvalues -- 6.92069 6.94998 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 7.17569 7.24402 Alpha virt. eigenvalues -- 7.28159 7.33357 7.36439 7.42456 7.44921 Alpha virt. eigenvalues -- 7.52944 7.57357 7.68387 7.70564 7.79748 Alpha virt. eigenvalues -- 7.82798 8.00880 8.04437 8.22879 8.42414 Alpha virt. eigenvalues -- 8.46404 14.41675 15.05020 15.42219 15.67705 Alpha virt. eigenvalues -- 17.49781 17.69825 18.20128 18.82674 19.19953 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 -0.84701 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 0.73132 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 0.81444 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 0.89536 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 1.07240 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 1.27880 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 1.42049 1.42490 Beta virt. eigenvalues -- 1.43051 1.43803 1.44779 1.46173 1.46833 Beta virt. eigenvalues -- 1.47332 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 1.78423 1.79119 1.80107 Beta virt. eigenvalues -- 1.81108 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 1.99043 Beta virt. eigenvalues -- 2.00725 2.02877 2.03672 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 2.29508 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 -- 2.63438 2.64120 2.65968 2.67681 2.68917 Beta virt. eigenvalues -- 2.71460 2.72104 2.73130 2.74328 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 -- 3.16589 3.16867 3.18080 3.20275 3.20958 Beta virt. eigenvalues -- 3.20989 3.23885 3.25001 3.27188 3.27832 Beta virt. eigenvalues -- 3.30086 3.30758 3.31660 3.32914 3.35794 Beta virt. eigenvalues -- 3.37187 3.37411 3.39827 3.41081 3.42571 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 3.63572 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 3.82983 3.85740 3.86611 Beta virt. eigenvalues -- 3.88094 3.88499 3.90671 3.91855 3.93190 Beta virt. eigenvalues -- 3.94842 3.95658 3.97048 4.00273 4.00816 Beta virt. eigenvalues -- 4.01223 4.03506 4.04088 4.04365 4.05890 Beta virt. eigenvalues -- 4.07205 4.09265 4.10510 4.10591 4.11471 Beta virt. eigenvalues -- 4.13740 4.15598 4.16006 4.17995 4.19151 Beta virt. eigenvalues -- 4.20795 4.23975 4.24186 4.26731 4.28599 Beta virt. eigenvalues -- 4.28963 4.29796 4.31516 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 4.49376 Beta virt. eigenvalues -- 4.50999 4.51774 4.53538 4.55564 4.56639 Beta virt. eigenvalues -- 4.59226 4.59792 4.60743 4.61103 4.64710 Beta virt. eigenvalues -- 4.65703 4.67227 4.67933 4.68500 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 5.08393 5.09131 Beta virt. eigenvalues -- 5.12441 5.13771 5.14815 5.15846 5.17637 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 5.68360 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 -- 5.97807 6.00018 6.05573 6.07463 6.17028 Beta virt. eigenvalues -- 6.18014 6.21698 6.30024 6.30886 6.31856 Beta virt. eigenvalues -- 6.37594 6.38847 6.42717 6.45646 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 7.05545 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 8.23008 Beta virt. eigenvalues -- 8.42604 8.46939 14.43079 15.05322 15.42439 Beta virt. eigenvalues -- 15.67934 17.49996 17.69946 18.20215 18.83023 Beta virt. eigenvalues -- 19.20277 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.574924 0.482716 0.359798 0.451040 -0.537969 -0.102225 2 H 0.482716 0.405462 -0.026678 0.038259 -0.060573 -0.045861 3 H 0.359798 -0.026678 0.420444 -0.052720 -0.056740 -0.000101 4 H 0.451040 0.038259 -0.052720 0.425344 -0.031272 -0.011486 5 C -0.537969 -0.060573 -0.056740 -0.031272 7.107327 0.200083 6 H -0.102225 -0.045861 -0.000101 -0.011486 0.200083 0.675827 7 C -0.030617 0.008818 0.011260 -0.034699 -0.469588 -0.128219 8 H -0.001917 -0.007427 0.003463 -0.015506 -0.153547 0.055205 9 C -0.091458 -0.005010 0.007256 -0.010600 0.165600 0.007012 10 H -0.042042 -0.002433 0.001494 -0.005077 0.009078 -0.020527 11 C 0.010589 0.000935 -0.000178 0.001891 -0.069374 -0.003903 12 H 0.001829 0.000215 -0.000525 0.000947 0.014876 0.000704 13 H 0.002202 0.000108 0.000432 0.000157 0.001550 0.000449 14 H -0.002152 -0.000060 -0.000243 -0.000394 0.002496 0.000254 15 O 0.043079 0.016739 0.001604 0.001682 -0.635539 0.057587 16 O 0.014299 -0.006337 0.005006 -0.005659 -0.081398 0.022977 17 H 0.004338 0.000165 0.000638 0.000334 0.042167 -0.020609 18 H -0.043999 -0.001637 0.008924 -0.015739 -0.209479 -0.063722 19 O 0.003750 0.000676 -0.003340 0.001100 0.031450 -0.036260 20 O 0.013358 -0.004235 0.013580 -0.002212 -0.268184 -0.031930 7 8 9 10 11 12 1 C -0.030617 -0.001917 -0.091458 -0.042042 0.010589 0.001829 2 H 0.008818 -0.007427 -0.005010 -0.002433 0.000935 0.000215 3 H 0.011260 0.003463 0.007256 0.001494 -0.000178 -0.000525 4 H -0.034699 -0.015506 -0.010600 -0.005077 0.001891 0.000947 5 C -0.469588 -0.153547 0.165600 0.009078 -0.069374 0.014876 6 H -0.128219 0.055205 0.007012 -0.020527 -0.003903 0.000704 7 C 6.402245 0.192634 -0.233092 0.008896 0.139800 -0.006162 8 H 0.192634 0.702795 0.072029 -0.066625 0.021162 -0.012375 9 C -0.233092 0.072029 5.656816 0.341208 -0.366064 0.000734 10 H 0.008896 -0.066625 0.341208 0.621336 -0.152868 -0.004090 11 C 0.139800 0.021162 -0.366064 -0.152868 6.286064 0.401188 12 H -0.006162 -0.012375 0.000734 -0.004090 0.401188 0.364020 13 H -0.003123 0.004138 -0.053064 -0.034418 0.456137 -0.006436 14 H -0.008726 0.006922 -0.021195 -0.003333 0.385570 0.001558 15 O 0.167903 0.024914 0.006072 0.003495 0.001095 -0.001753 16 O -0.018228 0.024428 -0.002695 -0.009390 0.006140 0.001198 17 H -0.007576 0.001801 0.000311 -0.002056 0.001764 0.000350 18 H 0.513741 -0.168051 -0.006007 0.061039 -0.046137 -0.010942 19 O 0.078121 -0.006761 -0.097091 -0.103000 0.099109 -0.008090 20 O 0.095999 -0.004227 -0.029636 -0.013160 -0.020988 0.001101 13 14 15 16 17 18 1 C 0.002202 -0.002152 0.043079 0.014299 0.004338 -0.043999 2 H 0.000108 -0.000060 0.016739 -0.006337 0.000165 -0.001637 3 H 0.000432 -0.000243 0.001604 0.005006 0.000638 0.008924 4 H 0.000157 -0.000394 0.001682 -0.005659 0.000334 -0.015739 5 C 0.001550 0.002496 -0.635539 -0.081398 0.042167 -0.209479 6 H 0.000449 0.000254 0.057587 0.022977 -0.020609 -0.063722 7 C -0.003123 -0.008726 0.167903 -0.018228 -0.007576 0.513741 8 H 0.004138 0.006922 0.024914 0.024428 0.001801 -0.168051 9 C -0.053064 -0.021195 0.006072 -0.002695 0.000311 -0.006007 10 H -0.034418 -0.003333 0.003495 -0.009390 -0.002056 0.061039 11 C 0.456137 0.385570 0.001095 0.006140 0.001764 -0.046137 12 H -0.006436 0.001558 -0.001753 0.001198 0.000350 -0.010942 13 H 0.393649 -0.005877 -0.000124 0.000640 0.000211 -0.003224 14 H -0.005877 0.401622 0.000495 -0.001081 -0.000957 -0.029934 15 O -0.000124 0.000495 8.961997 -0.212423 0.034710 0.059814 16 O 0.000640 -0.001081 -0.212423 8.498184 0.197467 -0.081824 17 H 0.000211 -0.000957 0.034710 0.197467 0.553565 -0.005801 18 H -0.003224 -0.029934 0.059814 -0.081824 -0.005801 0.731396 19 O 0.019421 0.017389 -0.001893 -0.004522 0.010190 0.007042 20 O -0.001051 -0.002798 0.032120 -0.003029 -0.001944 0.004509 19 20 1 C 0.003750 0.013358 2 H 0.000676 -0.004235 3 H -0.003340 0.013580 4 H 0.001100 -0.002212 5 C 0.031450 -0.268184 6 H -0.036260 -0.031930 7 C 0.078121 0.095999 8 H -0.006761 -0.004227 9 C -0.097091 -0.029636 10 H -0.103000 -0.013160 11 C 0.099109 -0.020988 12 H -0.008090 0.001101 13 H 0.019421 -0.001051 14 H 0.017389 -0.002798 15 O -0.001893 0.032120 16 O -0.004522 -0.003029 17 H 0.010190 -0.001944 18 H 0.007042 0.004509 19 O 8.730907 -0.262094 20 O -0.262094 9.023267 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.007046 0.004999 -0.004229 0.003120 -0.027421 0.002331 2 H 0.004999 0.005088 0.001027 -0.001182 -0.016681 0.001794 3 H -0.004229 0.001027 -0.001052 0.001770 0.003090 0.000225 4 H 0.003120 -0.001182 0.001770 0.005243 0.002411 -0.001453 5 C -0.027421 -0.016681 0.003090 0.002411 0.806502 0.029457 6 H 0.002331 0.001794 0.000225 -0.001453 0.029457 -0.077415 7 C 0.014615 0.001987 0.000524 -0.001422 -0.170585 0.000441 8 H 0.000052 -0.000108 -0.000475 0.000195 -0.005424 -0.000445 9 C -0.002653 -0.001013 -0.000261 0.001520 0.076165 0.002236 10 H 0.000904 -0.000040 0.000116 0.000252 -0.009511 -0.001877 11 C -0.000287 0.000050 -0.000077 -0.000268 -0.010197 -0.000652 12 H 0.000162 -0.000003 0.000055 -0.000006 0.000847 -0.000249 13 H -0.000152 -0.000002 -0.000051 -0.000026 -0.001685 0.000118 14 H 0.000066 0.000007 -0.000007 -0.000009 -0.002171 -0.000069 15 O 0.007090 0.002794 -0.000177 0.000583 -0.059561 -0.003627 16 O 0.001799 0.000453 -0.000222 -0.000036 -0.024245 0.002450 17 H -0.001171 -0.000142 -0.000008 0.000047 0.014942 0.000463 18 H -0.000237 -0.000152 -0.000048 0.000501 0.017328 0.001202 19 O -0.001611 -0.000489 -0.000027 0.000003 0.043993 0.005173 20 O 0.008767 0.002172 0.001042 -0.000203 -0.176701 -0.059333 7 8 9 10 11 12 1 C 0.014615 0.000052 -0.002653 0.000904 -0.000287 0.000162 2 H 0.001987 -0.000108 -0.001013 -0.000040 0.000050 -0.000003 3 H 0.000524 -0.000475 -0.000261 0.000116 -0.000077 0.000055 4 H -0.001422 0.000195 0.001520 0.000252 -0.000268 -0.000006 5 C -0.170585 -0.005424 0.076165 -0.009511 -0.010197 0.000847 6 H 0.000441 -0.000445 0.002236 -0.001877 -0.000652 -0.000249 7 C 0.115884 0.005372 -0.065734 0.013128 0.012030 -0.002920 8 H 0.005372 0.014395 0.001126 -0.001023 -0.000972 0.000145 9 C -0.065734 0.001126 0.111594 -0.011159 -0.021258 0.007860 10 H 0.013128 -0.001023 -0.011159 0.001403 0.001457 -0.000797 11 C 0.012030 -0.000972 -0.021258 0.001457 0.007279 -0.003646 12 H -0.002920 0.000145 0.007860 -0.000797 -0.003646 0.000379 13 H 0.003475 0.000008 -0.009919 0.001349 0.004254 -0.000544 14 H 0.003699 -0.000519 -0.007572 0.000406 0.002065 -0.001087 15 O 0.004298 0.000563 -0.002503 0.000228 -0.000180 0.000027 16 O 0.014368 0.000041 -0.005509 -0.000191 0.001328 -0.000036 17 H -0.005879 -0.000222 0.002811 0.000101 -0.000572 0.000034 18 H -0.018289 0.001091 0.004817 -0.000067 -0.003869 0.000654 19 O -0.025569 0.000258 -0.013056 -0.001867 0.000728 -0.000573 20 O 0.071794 0.000730 -0.025797 0.009171 0.009686 -0.000475 13 14 15 16 17 18 1 C -0.000152 0.000066 0.007090 0.001799 -0.001171 -0.000237 2 H -0.000002 0.000007 0.002794 0.000453 -0.000142 -0.000152 3 H -0.000051 -0.000007 -0.000177 -0.000222 -0.000008 -0.000048 4 H -0.000026 -0.000009 0.000583 -0.000036 0.000047 0.000501 5 C -0.001685 -0.002171 -0.059561 -0.024245 0.014942 0.017328 6 H 0.000118 -0.000069 -0.003627 0.002450 0.000463 0.001202 7 C 0.003475 0.003699 0.004298 0.014368 -0.005879 -0.018289 8 H 0.000008 -0.000519 0.000563 0.000041 -0.000222 0.001091 9 C -0.009919 -0.007572 -0.002503 -0.005509 0.002811 0.004817 10 H 0.001349 0.000406 0.000228 -0.000191 0.000101 -0.000067 11 C 0.004254 0.002065 -0.000180 0.001328 -0.000572 -0.003869 12 H -0.000544 -0.001087 0.000027 -0.000036 0.000034 0.000654 13 H -0.000750 0.001070 0.000012 0.000064 -0.000052 -0.000248 14 H 0.001070 0.001527 -0.000082 0.000254 -0.000126 -0.000493 15 O 0.000012 -0.000082 0.128158 -0.006263 -0.001907 -0.000015 16 O 0.000064 0.000254 -0.006263 0.014054 -0.003302 -0.003808 17 H -0.000052 -0.000126 -0.001907 -0.003302 0.004463 0.000350 18 H -0.000248 -0.000493 -0.000015 -0.003808 0.000350 0.004438 19 O 0.002406 0.000272 -0.003070 -0.002892 0.002175 0.002944 20 O 0.000336 0.001404 0.015741 0.005173 -0.005907 -0.002214 19 20 1 C -0.001611 0.008767 2 H -0.000489 0.002172 3 H -0.000027 0.001042 4 H 0.000003 -0.000203 5 C 0.043993 -0.176701 6 H 0.005173 -0.059333 7 C -0.025569 0.071794 8 H 0.000258 0.000730 9 C -0.013056 -0.025797 10 H -0.001867 0.009171 11 C 0.000728 0.009686 12 H -0.000573 -0.000475 13 H 0.002406 0.000336 14 H 0.000272 0.001404 15 O -0.003070 0.015741 16 O -0.002892 0.005173 17 H 0.002175 -0.005907 18 H 0.002944 -0.002214 19 O 0.107932 -0.046829 20 O -0.046829 0.608032 Mulliken charges and spin densities: 1 2 1 C -1.109544 -0.000904 2 H 0.206157 0.000557 3 H 0.306627 0.001216 4 H 0.264610 0.011038 5 C 0.999034 0.490550 6 H 0.444744 -0.099230 7 C -0.679387 -0.028781 8 H 0.326944 0.014787 9 C 0.658876 0.041694 10 H 0.412472 0.001983 11 C -1.151932 -0.003101 12 H 0.261652 -0.000173 13 H 0.228223 -0.000336 14 H 0.260444 -0.001365 15 O -0.561574 0.082113 16 O -0.343753 -0.006521 17 H 0.190930 0.006097 18 H 0.300029 0.003884 19 O -0.476104 0.069901 20 O -0.538448 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 -0.332150 0.011907 5 C 0.999034 0.490550 7 C -0.052414 -0.010109 9 C 1.071348 0.043678 11 C -0.401612 -0.004975 15 O -0.561574 0.082113 16 O -0.152823 -0.000424 19 O -0.476104 0.069901 20 O -0.093705 0.317360 APT charges: 1 1 C -0.022243 2 H 0.015496 3 H 0.017206 4 H -0.013911 5 C 0.790824 6 H -0.232148 7 C -0.179166 8 H 0.020956 9 C 0.449218 10 H -0.050089 11 C 0.036463 12 H 0.002651 13 H 0.001198 14 H 0.005680 15 O -0.480700 16 O -0.242080 17 H 0.237690 18 H 0.023933 19 O -0.431328 20 O 0.050352 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 -0.134278 9 C 0.399129 11 C 0.045992 15 O -0.480700 16 O -0.004390 19 O -0.431328 20 O -0.181797 Electronic spatial extent (au): = 1294.5931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= 2.3785 Z= -1.2187 Tot= 2.7337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.2111 YY= -51.9431 ZZ= -58.8315 XY= -0.3691 XZ= -5.7109 YZ= -1.3451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1174 YY= 3.3855 ZZ= -3.5029 XY= -0.3691 XZ= -5.7109 YZ= -1.3451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1292 YYY= -13.2638 ZZZ= -4.3975 XYY= -5.4608 XXY= 4.8070 XXZ= 5.4357 XZZ= -4.3007 YZZ= -0.0369 YYZ= 5.4853 XYZ= 5.7653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.8462 YYYY= -369.2589 ZZZZ= -328.8150 XXXY= -1.1404 XXXZ= -1.0840 YYYX= 13.3129 YYYZ= -10.9670 ZZZX= 4.7255 ZZZY= 1.6162 XXYY= -219.3614 XXZZ= -206.4369 YYZZ= -115.9922 XXYZ= -4.4161 YYXZ= -6.6312 ZZXY= 1.7540 N-N= 5.145194722146D+02 E-N=-2.195912755766D+03 KE= 4.949968922675D+02 Exact polarizability: 104.596 -4.790 83.860 4.549 -2.215 82.512 Approx polarizability: 99.853 -5.976 92.611 5.175 -3.014 94.436 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00241 -2.70675 -0.96584 -0.90287 2 H(1) 0.00208 9.31224 3.32284 3.10623 3 H(1) 0.00147 6.59211 2.35223 2.19889 4 H(1) 0.01083 48.41490 17.27564 16.14947 5 C(13) 0.08739 98.24194 35.05517 32.76998 6 H(1) -0.01468 -65.62492 -23.41660 -21.89012 7 C(13) 0.02512 28.23870 10.07627 9.41942 8 H(1) 0.01221 54.58073 19.47576 18.20617 9 C(13) -0.00226 -2.54361 -0.90762 -0.84846 10 H(1) 0.00056 2.51611 0.89781 0.83928 11 C(13) -0.00189 -2.12713 -0.75901 -0.70953 12 H(1) -0.00016 -0.70617 -0.25198 -0.23555 13 H(1) -0.00009 -0.38163 -0.13618 -0.12730 14 H(1) -0.00001 -0.04518 -0.01612 -0.01507 15 O(17) 0.01435 -8.70176 -3.10501 -2.90260 16 O(17) 0.02822 -17.10748 -6.10437 -5.70644 17 H(1) 0.00165 7.35500 2.62445 2.45336 18 H(1) -0.00002 -0.07531 -0.02687 -0.02512 19 O(17) 0.01896 -11.49171 -4.10053 -3.83322 20 O(17) 0.04706 -28.52996 -10.18020 -9.51657 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001367 0.011485 -0.010118 2 Atom 0.003737 -0.000025 -0.003712 3 Atom -0.006715 0.011485 -0.004770 4 Atom -0.001709 0.003834 -0.002125 5 Atom -0.236985 -0.167699 0.404684 6 Atom 0.011404 -0.077549 0.066145 7 Atom -0.013643 -0.023903 0.037546 8 Atom -0.003035 0.001510 0.001525 9 Atom 0.009850 -0.016916 0.007066 10 Atom 0.001805 0.002327 -0.004131 11 Atom 0.001560 -0.002557 0.000997 12 Atom 0.001710 -0.001744 0.000034 13 Atom 0.003256 -0.002134 -0.001122 14 Atom 0.001310 -0.002279 0.000970 15 Atom -0.249503 -0.251733 0.501236 16 Atom -0.011144 0.023107 -0.011963 17 Atom -0.003805 0.009698 -0.005893 18 Atom -0.003164 -0.003684 0.006848 19 Atom 0.235004 -0.213058 -0.021946 20 Atom 0.496755 -0.895100 0.398345 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.014503 0.002782 -0.003693 2 Atom -0.008366 -0.003501 0.003729 3 Atom -0.001368 0.000544 0.002889 4 Atom -0.005310 0.002083 -0.002822 5 Atom -0.093513 0.207288 -0.300378 6 Atom -0.063943 0.136147 -0.073562 7 Atom 0.002865 -0.014029 -0.014625 8 Atom 0.001950 -0.004676 -0.004852 9 Atom -0.007654 0.015267 -0.015579 10 Atom 0.006739 -0.000999 -0.003276 11 Atom 0.000470 -0.002724 -0.001248 12 Atom 0.000757 -0.002154 -0.000902 13 Atom 0.000574 -0.002238 -0.000530 14 Atom -0.001218 -0.002911 0.000576 15 Atom -0.013509 0.084056 0.018199 16 Atom 0.018801 0.005733 -0.021683 17 Atom 0.003403 0.003093 0.001357 18 Atom -0.002330 -0.005443 0.003562 19 Atom 0.036492 0.333006 -0.015585 20 Atom -0.322288 1.414401 -0.298701 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 2.898 1.034 0.967 -0.5409 0.8287 -0.1440 Baa -0.0070 -3.738 -1.334 -1.247 0.4940 0.7881 -0.3672 2 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 -0.0071 -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 -0.0050 -2.658 -0.949 -0.887 0.8672 0.4679 -0.1703 4 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 -0.3021 -40.541 -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 0.9472 Baa -0.0061 -3.266 -1.165 -1.090 0.7863 0.1757 0.5924 8 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 -0.0246 -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 3.965 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 -0.0021 -1.137 -0.406 -0.379 0.0737 0.8925 0.4451 12 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 -0.0024 -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 -0.0027 -1.445 -0.516 -0.482 0.3998 0.8996 0.1755 14 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 -0.1917 -0.6638 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 -0.5918 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 0.2507 0.9600 0.1248 Baa -0.0060 -3.193 -1.139 -1.065 0.8296 0.5182 0.2081 18 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 0.2846 0.8727 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 -0.4360 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 ----1761.3146 -8.4103 -5.0090 -0.0004 0.0003 0.0007 Low frequencies --- 7.0773 39.2567 86.4934 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 76.6387133 100.8799063 9.8438190 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 -- -1761.3145 39.1334 86.4929 Red. masses -- 1.1309 3.6539 4.5965 Frc consts -- 2.0670 0.0033 0.0203 IR Inten -- 1144.3564 5.1549 8.3354 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 -0.01 0.00 0.00 -0.17 -0.02 -0.08 0.08 0.17 -0.09 3 1 0.00 0.00 0.00 -0.24 0.13 -0.05 0.10 0.10 -0.22 4 1 0.00 0.00 0.00 -0.17 -0.03 -0.08 0.05 0.02 -0.16 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 -0.03 0.01 0.01 0.05 0.28 0.19 0.03 -0.08 -0.11 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 0.03 -0.11 0.00 0.06 0.35 0.21 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 -0.17 -0.10 -0.09 0.20 0.30 -0.06 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 0.00 0.00 0.01 -0.06 0.30 -0.12 0.03 -0.09 0.02 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 -- 179.9385 205.5218 215.6553 Red. masses -- 3.8485 1.0510 1.0963 Frc consts -- 0.0734 0.0262 0.0300 IR Inten -- 5.6939 0.0511 0.6019 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 0.00 0.24 -0.15 -0.36 -0.05 -0.46 0.03 0.03 0.03 3 1 -0.03 0.21 -0.41 -0.13 -0.17 0.49 0.04 0.01 -0.02 4 1 -0.05 -0.19 -0.32 0.51 0.27 -0.13 0.00 0.02 0.01 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 -0.03 -0.11 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 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 -0.04 0.11 0.06 -0.05 0.01 -0.03 -0.32 -0.33 -0.40 13 1 -0.01 0.06 0.02 0.00 0.02 -0.05 0.07 0.52 -0.09 14 1 0.05 0.09 -0.05 -0.02 0.01 -0.02 0.16 -0.28 0.46 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 -0.05 -0.11 0.08 -0.01 -0.01 0.02 0.00 -0.01 0.00 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 -- 232.7267 256.8598 289.5836 Red. masses -- 2.7527 3.1162 2.0168 Frc consts -- 0.0878 0.1211 0.0996 IR Inten -- 10.3577 1.2440 52.7990 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 0.16 0.02 0.13 -0.20 -0.25 -0.09 0.05 0.09 -0.01 3 1 0.28 -0.17 0.24 -0.28 -0.01 0.18 0.09 0.00 -0.05 4 1 0.22 0.24 0.22 -0.09 -0.04 0.02 0.08 0.01 -0.03 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 -0.09 -0.16 0.02 0.14 0.05 0.01 0.03 0.08 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 0.13 0.06 0.14 0.21 -0.15 0.00 -0.22 0.11 -0.04 13 1 -0.08 -0.02 0.21 0.08 0.24 0.30 0.02 0.26 -0.09 14 1 0.09 0.04 0.02 0.41 -0.14 0.33 0.10 0.08 -0.03 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 -0.10 -0.07 -0.01 0.15 -0.15 -0.02 0.04 -0.03 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 -- 312.7259 339.7397 400.5120 Red. masses -- 1.8015 3.0183 3.3222 Frc consts -- 0.1038 0.2053 0.3140 IR Inten -- 67.0169 3.2986 3.5808 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 -0.01 0.02 0.15 0.18 -0.04 -0.01 -0.38 0.04 3 1 0.01 -0.01 -0.04 0.28 -0.09 -0.13 -0.20 0.01 0.18 4 1 -0.03 -0.04 0.00 0.23 0.00 -0.09 -0.18 0.02 0.15 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 0.06 0.02 0.10 -0.02 0.39 0.29 0.26 -0.07 -0.14 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 -0.22 0.12 -0.05 -0.04 -0.06 -0.05 -0.23 0.15 -0.08 13 1 0.06 0.17 -0.18 0.00 -0.08 -0.09 0.16 0.12 -0.32 14 1 0.04 0.09 -0.10 -0.20 -0.03 0.03 0.03 0.11 -0.22 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 0.03 0.03 0.00 0.15 0.42 -0.24 0.14 -0.08 0.00 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 -- 443.8505 485.8308 542.1446 Red. masses -- 3.2684 3.3764 3.5548 Frc consts -- 0.3794 0.4695 0.6156 IR Inten -- 0.7064 10.4136 1.0454 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 -0.04 -0.23 -0.08 -0.02 0.26 0.07 -0.06 0.05 -0.11 3 1 -0.18 0.07 0.05 0.08 0.03 -0.03 -0.01 0.00 -0.11 4 1 -0.03 -0.17 -0.04 0.02 0.10 0.02 0.16 -0.34 -0.19 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 -0.07 -0.29 -0.38 -0.09 -0.30 -0.16 -0.27 0.09 0.17 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 -0.01 -0.10 -0.05 0.10 -0.06 -0.10 0.19 0.07 -0.06 13 1 -0.09 -0.15 -0.01 0.16 -0.04 -0.12 0.13 0.11 -0.02 14 1 -0.33 -0.04 0.11 -0.01 -0.03 0.02 0.39 0.03 -0.19 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 0.12 -0.34 0.33 0.10 -0.33 0.54 -0.16 0.10 -0.09 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 -- 548.2510 628.5231 854.3969 Red. masses -- 4.8597 5.4545 2.4764 Frc consts -- 0.8606 1.2695 1.0651 IR Inten -- 4.8630 4.9594 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 -0.06 0.29 0.11 0.07 -0.01 0.11 0.04 -0.01 -0.01 3 1 -0.04 0.23 0.09 0.10 -0.14 0.07 0.13 -0.18 -0.07 4 1 -0.09 0.34 0.11 -0.14 0.35 0.18 0.10 -0.07 -0.04 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 0.03 -0.04 -0.14 0.07 -0.07 -0.28 -0.27 -0.14 -0.56 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 0.06 0.07 0.02 0.09 -0.03 -0.14 0.20 -0.09 -0.13 13 1 -0.01 0.12 0.08 0.26 -0.08 -0.25 0.04 -0.06 -0.01 14 1 0.29 0.02 -0.11 -0.02 0.01 -0.08 -0.04 -0.03 0.07 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 -0.33 -0.05 0.03 0.31 -0.09 0.04 -0.22 -0.20 0.41 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 -- 869.3542 905.6798 931.2331 Red. masses -- 2.1415 1.6746 2.0989 Frc consts -- 0.9536 0.8093 1.0724 IR Inten -- 2.2443 5.9701 8.1008 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 0.20 -0.24 0.09 0.11 -0.09 0.09 -0.01 -0.13 -0.07 3 1 0.19 -0.33 0.04 0.09 -0.17 0.07 -0.14 0.19 0.03 4 1 -0.11 0.28 0.15 -0.12 0.28 0.14 -0.03 -0.13 -0.03 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 0.09 -0.04 0.08 -0.09 0.09 0.38 0.24 -0.03 -0.05 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 -0.06 0.13 0.17 0.40 -0.20 -0.28 0.45 -0.08 -0.11 13 1 -0.18 0.20 0.20 0.00 -0.20 0.01 -0.45 0.05 0.44 14 1 0.39 -0.01 -0.14 -0.25 -0.06 0.21 0.16 -0.10 0.14 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 -0.08 -0.04 0.27 0.01 0.14 -0.24 0.19 -0.02 0.17 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 -- 954.2175 1028.6031 1043.8422 Red. masses -- 2.1111 3.5020 1.7694 Frc consts -- 1.1326 2.1830 1.1359 IR Inten -- 14.3351 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 -0.12 0.60 0.15 0.00 0.29 0.13 -0.12 0.16 -0.07 3 1 0.33 -0.37 -0.16 0.37 -0.52 -0.15 0.01 0.08 -0.13 4 1 0.18 0.17 -0.02 0.19 0.09 -0.02 0.19 -0.28 -0.14 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 0.12 -0.05 -0.18 0.34 -0.01 -0.01 0.59 -0.02 -0.02 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 0.00 0.03 0.05 0.05 -0.06 -0.09 0.18 -0.12 -0.18 13 1 -0.15 0.07 0.13 0.07 -0.09 -0.07 0.12 -0.15 -0.11 14 1 0.07 -0.01 0.00 -0.13 0.00 0.05 -0.12 -0.02 0.07 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 0.23 -0.05 0.03 -0.14 -0.01 0.02 -0.23 -0.04 0.13 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 -- 1078.1070 1095.6729 1133.5928 Red. masses -- 5.2820 2.4499 2.1110 Frc consts -- 3.6172 1.7328 1.5983 IR Inten -- 8.0248 15.8418 21.5898 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 0.08 -0.11 0.03 -0.22 0.26 -0.09 -0.17 0.23 -0.07 3 1 0.06 -0.11 0.02 -0.06 0.21 -0.13 0.05 0.05 -0.18 4 1 -0.01 0.02 0.02 0.18 -0.31 -0.15 0.26 -0.32 -0.16 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 0.13 0.00 0.03 -0.10 0.01 0.10 0.01 0.03 0.18 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 -0.30 -0.03 0.01 0.20 0.04 0.03 0.00 0.01 0.02 13 1 0.21 -0.12 -0.20 -0.15 0.09 0.15 -0.15 0.00 0.13 14 1 -0.40 0.07 0.09 0.39 -0.08 -0.09 -0.20 0.00 0.17 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 -0.34 -0.02 0.06 0.33 0.02 -0.08 -0.32 0.07 -0.17 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 -- 1178.7351 1193.3487 1230.6497 Red. masses -- 2.3098 1.9197 1.4387 Frc consts -- 1.8908 1.6107 1.2838 IR Inten -- 42.5588 23.1896 12.3159 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 0.12 -0.10 0.07 0.00 -0.03 -0.02 -0.06 -0.04 -0.08 3 1 0.06 -0.15 0.07 0.05 -0.05 -0.03 -0.06 0.12 0.01 4 1 -0.04 0.13 0.06 0.10 -0.14 -0.05 -0.02 -0.14 -0.02 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 0.14 0.03 -0.04 0.11 0.03 0.10 -0.33 -0.04 -0.10 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 0.37 -0.02 -0.07 -0.14 0.10 0.16 -0.01 -0.08 -0.12 13 1 -0.31 -0.02 0.28 0.10 0.18 -0.10 0.05 -0.15 -0.04 14 1 0.16 -0.12 0.17 0.28 0.03 -0.28 -0.19 0.02 0.10 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 -0.10 -0.02 -0.14 0.22 0.05 -0.13 0.43 -0.01 0.07 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 -- 1252.8896 1301.7537 1327.0410 Red. masses -- 1.9995 1.7943 1.5769 Frc consts -- 1.8493 1.7914 1.6362 IR Inten -- 28.0954 35.1016 30.6090 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 -0.05 0.35 0.13 -0.01 0.17 0.06 0.05 0.01 0.10 3 1 0.08 -0.08 -0.13 -0.10 0.09 0.04 0.11 -0.14 -0.07 4 1 0.17 0.19 0.00 -0.04 0.17 0.07 0.16 0.03 -0.06 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 -0.67 0.03 0.07 0.67 0.00 0.00 0.09 0.02 0.10 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 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.09 -0.10 13 1 -0.02 0.01 0.02 0.06 0.00 -0.06 0.11 -0.11 -0.10 14 1 0.07 -0.01 -0.03 -0.04 0.03 -0.01 -0.09 0.05 0.01 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 -0.20 -0.01 0.08 0.03 -0.06 0.13 0.69 0.01 -0.05 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 -- 1369.2519 1388.0790 1416.2246 Red. masses -- 1.2887 1.3159 1.2961 Frc consts -- 1.4236 1.4938 1.5316 IR Inten -- 13.0761 15.2236 4.4214 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 0.00 -0.04 0.04 -0.04 0.07 -0.50 0.05 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 0.01 -0.05 0.02 0.04 0.11 -0.45 -0.32 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 0.24 -0.03 0.01 -0.01 0.00 0.03 0.01 -0.02 -0.03 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 -0.15 0.07 0.10 0.10 -0.14 -0.13 -0.01 0.01 0.01 13 1 -0.07 0.13 0.10 0.14 -0.02 -0.16 0.00 0.02 0.01 14 1 -0.09 0.00 -0.05 0.06 0.10 -0.13 -0.02 0.00 0.00 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 0.00 0.03 -0.04 -0.51 0.01 -0.07 -0.09 0.01 0.00 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 -- 1423.9021 1442.9457 1458.6953 Red. masses -- 1.3609 1.1318 1.0862 Frc consts -- 1.6257 1.3885 1.3617 IR Inten -- 16.3338 52.5192 4.8773 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 0.00 0.03 0.00 0.01 0.09 0.01 -0.02 0.07 -0.02 3 1 -0.02 0.01 0.01 -0.07 0.03 0.05 0.01 -0.07 0.11 4 1 -0.01 0.02 0.02 -0.04 0.03 0.04 -0.11 -0.11 -0.01 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 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.03 0.38 0.56 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 -0.49 0.29 0.14 0.00 0.00 0.00 -0.07 -0.05 -0.06 13 1 -0.25 0.00 0.44 0.01 -0.01 -0.01 -0.04 -0.02 0.07 14 1 -0.47 -0.13 0.25 0.01 0.00 0.00 -0.01 0.04 -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 -0.08 0.01 -0.03 0.02 0.01 -0.02 0.01 -0.45 0.50 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 -- 1483.9272 1491.6395 1498.4124 Red. masses -- 1.0491 1.0433 1.0608 Frc consts -- 1.3612 1.3677 1.4033 IR Inten -- 3.0300 5.1396 1.8549 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 0.17 0.43 0.23 -0.06 0.02 -0.06 0.42 -0.14 0.47 3 1 -0.19 -0.21 0.64 0.04 -0.03 -0.01 -0.30 0.25 0.03 4 1 -0.21 -0.38 -0.12 -0.07 -0.01 0.03 0.57 0.10 -0.22 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 -0.02 -0.07 -0.09 -0.02 0.05 0.08 -0.02 0.05 0.06 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 0.01 0.01 0.01 0.37 0.36 0.45 0.05 0.03 0.05 13 1 0.01 0.00 -0.02 0.23 0.24 -0.35 0.02 0.05 -0.03 14 1 0.00 -0.01 0.01 -0.14 -0.24 0.42 -0.04 -0.02 0.03 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 0.01 0.08 -0.09 0.02 -0.06 0.07 -0.05 -0.06 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 43 44 45 A A A Frequencies -- 1507.6531 1595.2359 3040.6648 Red. masses -- 1.0516 1.0609 1.0842 Frc consts -- 1.4083 1.5907 5.9061 IR Inten -- 6.6731 11.6387 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 -0.01 0.01 -0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 4 1 -0.02 0.00 0.01 -0.02 0.06 0.03 0.00 0.01 -0.01 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 -0.04 -0.01 -0.02 -0.02 -0.04 -0.03 -0.01 -0.18 0.11 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 0.31 -0.16 -0.07 0.01 0.00 0.00 0.00 -0.02 0.02 13 1 -0.04 0.65 0.12 0.01 0.01 -0.01 -0.03 0.00 -0.02 14 1 -0.50 0.22 -0.35 0.00 0.00 0.00 -0.01 -0.07 -0.04 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 0.05 0.01 -0.01 0.00 0.04 -0.04 0.00 0.00 -0.01 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 -- 3045.3746 3052.7126 3059.8976 Red. masses -- 1.0400 1.0641 1.0362 Frc consts -- 5.6831 5.8425 5.7162 IR Inten -- 12.7098 19.0646 15.8266 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 0.31 0.06 -0.28 -0.06 -0.01 0.05 -0.01 0.00 0.01 3 1 -0.30 -0.27 -0.18 0.05 0.04 0.03 0.01 0.01 0.00 4 1 0.28 -0.31 0.65 -0.05 0.05 -0.11 -0.01 0.01 -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 0.12 -0.07 0.01 0.75 -0.46 0.00 0.12 -0.07 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 -0.08 0.07 0.06 0.41 -0.38 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 0.06 0.03 -0.06 -0.55 -0.30 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 -0.05 -0.04 0.00 -0.30 -0.23 0.00 -0.05 -0.04 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 -- 3122.0685 3135.7293 3139.6503 Red. masses -- 1.0966 1.1009 1.0996 Frc consts -- 6.2975 6.3778 6.3861 IR Inten -- 8.9991 5.6126 13.5134 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 -0.36 -0.06 0.29 0.01 0.00 -0.01 -0.03 0.00 0.03 3 1 0.43 0.41 0.24 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.22 -0.25 0.50 0.00 0.00 0.00 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 0.00 0.00 0.00 0.05 0.02 0.00 -0.07 -0.03 8 1 0.00 0.00 0.00 0.00 -0.17 0.11 0.00 0.24 -0.16 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 0.06 0.38 -0.36 0.06 0.34 -0.32 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 0.05 0.49 0.28 0.03 0.34 0.20 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 -0.01 -0.01 0.00 -0.45 -0.36 0.00 0.55 0.45 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 -- 3147.2767 3150.1128 3765.5130 Red. masses -- 1.1029 1.1028 1.0683 Frc consts -- 6.4367 6.4476 8.9246 IR Inten -- 14.0589 9.9088 27.8003 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 0.58 0.09 -0.51 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 -0.04 0.02 -0.05 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 0.03 -0.02 0.00 0.02 -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 -0.06 -0.30 0.27 0.00 0.01 -0.01 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 0.02 0.28 0.14 0.00 0.01 0.00 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 0.08 0.07 0.00 0.03 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 -- 835.041501596.816651680.19412 X 0.99855 -0.02302 -0.04869 Y 0.02338 0.99970 0.00695 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 1.07413 1 imaginary frequencies ignored. Zero-point vibrational energy 420616.4 (Joules/Mol) 100.52974 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.30 124.44 258.89 295.70 310.28 (Kelvin) 334.84 369.56 416.65 449.94 488.81 576.25 638.60 699.00 780.02 788.81 904.30 1229.28 1250.81 1303.07 1339.83 1372.90 1479.93 1501.85 1551.15 1576.43 1630.99 1695.93 1716.96 1770.63 1802.63 1872.93 1909.31 1970.05 1997.13 2037.63 2048.67 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 28.419 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 0.867882D-57 -57.061539 -131.389049 Total V=0 0.423820D+17 16.627182 38.285500 Vib (Bot) 0.131265D-70 -70.881850 -163.211491 Vib (Bot) 1 0.528748D+01 0.723249 1.665342 Vib (Bot) 2 0.237856D+01 0.376313 0.866494 Vib (Bot) 3 0.111624D+01 0.047759 0.109968 Vib (Bot) 4 0.968118D+00 -0.014072 -0.032402 Vib (Bot) 5 0.918878D+00 -0.036742 -0.084602 Vib (Bot) 6 0.845293D+00 -0.072993 -0.168072 Vib (Bot) 7 0.757340D+00 -0.120709 -0.277943 Vib (Bot) 8 0.660523D+00 -0.180112 -0.414723 Vib (Bot) 9 0.603701D+00 -0.219178 -0.504677 Vib (Bot) 10 0.546641D+00 -0.262298 -0.603963 Vib (Bot) 11 0.444855D+00 -0.351782 -0.810008 Vib (Bot) 12 0.388284D+00 -0.410850 -0.946018 Vib (Bot) 13 0.342523D+00 -0.465310 -1.071417 Vib (Bot) 14 0.291644D+00 -0.535146 -1.232220 Vib (Bot) 15 0.286722D+00 -0.542538 -1.249241 Vib (V=0) 0.641019D+03 2.806871 6.463059 Vib (V=0) 1 0.581107D+01 0.764256 1.759765 Vib (V=0) 2 0.293054D+01 0.466948 1.075187 Vib (V=0) 3 0.172311D+01 0.236313 0.544131 Vib (V=0) 4 0.158961D+01 0.201291 0.463489 Vib (V=0) 5 0.154611D+01 0.189239 0.435739 Vib (V=0) 6 0.148210D+01 0.170878 0.393460 Vib (V=0) 7 0.140750D+01 0.148450 0.341818 Vib (V=0) 8 0.132843D+01 0.123338 0.283995 Vib (V=0) 9 0.128387D+01 0.108522 0.249880 Vib (V=0) 10 0.124082D+01 0.093709 0.215773 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 0.100814 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 0.535806D+06 5.729008 13.191528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000198 -0.000000082 -0.000000604 2 1 0.000000742 0.000000219 0.000001400 3 1 -0.000000032 0.000000011 -0.000000698 4 1 -0.000001035 -0.000000683 0.000001165 5 6 0.000004422 0.000000417 -0.000000269 6 1 0.000000336 0.000004358 0.000001714 7 6 -0.000001051 -0.000000561 0.000000034 8 1 -0.000000207 0.000000644 0.000000366 9 6 0.000000229 -0.000000226 -0.000001658 10 1 0.000000539 0.000000131 -0.000001654 11 6 -0.000000518 -0.000000733 -0.000000716 12 1 -0.000000955 -0.000000163 -0.000001424 13 1 0.000000078 0.000000449 -0.000001703 14 1 -0.000000324 0.000000006 -0.000000661 15 8 -0.000003775 -0.000011436 0.000000416 16 8 -0.000003738 0.000007195 -0.000000940 17 1 0.000002021 -0.000000167 0.000001362 18 1 -0.000001400 0.000000316 -0.000000400 19 8 -0.000002626 0.000004263 0.000004912 20 8 0.000007097 -0.000003956 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011436 RMS 0.000002581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009207 RMS 0.000002970 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 0.35888 0.45949 Eigenvalues --- 0.50862 0.68628 0.96721 2.09536 Eigenvectors required to have negative eigenvalues: R7 R19 D14 R6 D12 1 -0.94795 0.18056 -0.09602 -0.09446 0.06610 D11 D2 D3 D7 A18 1 0.05888 -0.05331 0.05290 -0.05183 0.05087 Angle between quadratic step and forces= 83.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033540 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 2.05639 0.00000 0.00000 0.00000 0.00000 2.05640 R2 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R3 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R4 2.84010 0.00000 0.00000 0.00000 0.00000 2.84010 R5 2.86621 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 2.06537 0.00000 0.00000 0.00000 0.00000 2.06537 R9 2.90572 0.00001 0.00000 0.00002 0.00002 2.90574 R10 2.05577 0.00000 0.00000 0.00000 0.00000 2.05577 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 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 R15 2.05660 0.00000 0.00000 0.00000 0.00000 2.05660 R16 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 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 1.89754 0.00000 0.00000 0.00000 0.00000 1.89754 A2 1.89680 0.00000 0.00000 0.00000 0.00000 1.89680 A3 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A4 1.89199 0.00000 0.00000 0.00000 0.00000 1.89199 A5 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A6 1.92938 0.00000 0.00000 -0.00001 -0.00001 1.92938 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 1.91211 0.00000 0.00000 -0.00001 -0.00001 1.91210 A11 1.95714 0.00001 0.00000 0.00003 0.00003 1.95717 A12 1.90496 0.00000 0.00000 -0.00001 -0.00001 1.90495 A13 1.89771 0.00000 0.00000 -0.00003 -0.00003 1.89768 A14 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A15 1.89340 0.00000 0.00000 0.00002 0.00002 1.89342 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 1.91766 0.00000 0.00000 0.00000 0.00000 1.91766 A23 1.93147 0.00000 0.00000 0.00000 0.00000 1.93148 A24 1.92695 0.00000 0.00000 -0.00001 -0.00001 1.92695 A25 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A26 1.89181 0.00000 0.00000 0.00000 0.00000 1.89181 A27 1.89884 0.00000 0.00000 0.00000 0.00000 1.89885 A28 1.92654 0.00000 0.00000 0.00001 0.00001 1.92656 A29 1.78844 0.00000 0.00000 0.00003 0.00003 1.78847 A30 1.88837 0.00001 0.00000 0.00001 0.00001 1.88838 A31 1.74537 0.00001 0.00000 -0.00001 -0.00001 1.74537 D1 -3.01879 0.00000 0.00000 0.00014 0.00014 -3.01866 D2 0.91190 0.00000 0.00000 0.00014 0.00014 0.91204 D3 -0.92451 0.00000 0.00000 0.00014 0.00014 -0.92437 D4 3.00618 0.00000 0.00000 0.00015 0.00015 3.00633 D5 1.15616 0.00000 0.00000 0.00014 0.00014 1.15631 D6 -1.19633 0.00000 0.00000 0.00015 0.00015 -1.19618 D7 -0.38431 0.00000 0.00000 0.00046 0.00046 -0.38385 D8 1.72446 0.00000 0.00000 0.00043 0.00043 1.72489 D9 -2.46024 0.00000 0.00000 0.00047 0.00047 -2.45977 D10 1.89954 0.00000 0.00000 0.00045 0.00045 1.90000 D11 -2.27488 0.00000 0.00000 0.00042 0.00042 -2.27445 D12 -0.17639 0.00000 0.00000 0.00046 0.00046 -0.17593 D13 -3.06461 0.00000 0.00000 -0.00014 -0.00014 -3.06475 D14 0.85979 0.00000 0.00000 -0.00014 -0.00014 0.85965 D15 -1.18768 0.00000 0.00000 -0.00025 -0.00025 -1.18793 D16 2.92642 0.00000 0.00000 -0.00024 -0.00024 2.92618 D17 0.86257 0.00000 0.00000 -0.00025 -0.00025 0.86232 D18 0.92938 0.00000 0.00000 -0.00027 -0.00027 0.92911 D19 -1.23970 0.00000 0.00000 -0.00026 -0.00026 -1.23996 D20 2.97963 0.00000 0.00000 -0.00027 -0.00027 2.97936 D21 2.99032 0.00000 0.00000 -0.00028 -0.00028 2.99004 D22 0.82123 0.00000 0.00000 -0.00026 -0.00026 0.82097 D23 -1.24262 0.00000 0.00000 -0.00027 -0.00027 -1.24290 D24 1.03209 0.00000 0.00000 -0.00011 -0.00011 1.03199 D25 3.12623 0.00000 0.00000 -0.00010 -0.00010 3.12613 D26 -1.05361 0.00000 0.00000 -0.00010 -0.00010 -1.05371 D27 -1.12990 0.00000 0.00000 -0.00008 -0.00008 -1.12998 D28 0.96424 0.00000 0.00000 -0.00008 -0.00008 0.96416 D29 3.06757 0.00000 0.00000 -0.00008 -0.00008 3.06750 D30 3.10577 0.00000 0.00000 -0.00007 -0.00007 3.10570 D31 -1.08328 0.00000 0.00000 -0.00007 -0.00007 -1.08335 D32 1.02006 0.00000 0.00000 -0.00007 -0.00007 1.01999 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 0.00000 0.00000 0.00000 0.00000 2.92620 D36 1.29448 0.00000 0.00000 -0.00040 -0.00040 1.29409 D37 0.89405 -0.00001 0.00000 -0.00001 -0.00001 0.89403 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001592 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.463977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0925 -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) 1.0929 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5376 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0879 -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) 1.0895 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0883 -DE/DX = 0.0 ! ! R16 R(11,14) 1.09 -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) 108.7208 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6789 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1713 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4029 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.2584 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.5455 -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) 109.5558 -DE/DX = 0.0 ! ! A11 A(5,7,9) 112.1359 -DE/DX = 0.0 ! ! A12 A(5,7,18) 109.1461 -DE/DX = 0.0 ! ! A13 A(8,7,9) 108.7307 -DE/DX = 0.0 ! ! A14 A(8,7,18) 108.724 -DE/DX = 0.0 ! ! A15 A(9,7,18) 108.484 -DE/DX = 0.0 ! ! A16 A(7,9,10) 110.0664 -DE/DX = 0.0 ! ! A17 A(7,9,11) 112.7528 -DE/DX = 0.0 ! ! A18 A(7,9,19) 108.1031 -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) 109.8739 -DE/DX = 0.0 ! ! A23 A(9,11,13) 110.6651 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.4063 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.651 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.393 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7957 -DE/DX = 0.0 ! ! A28 A(5,15,16) 110.3828 -DE/DX = 0.0 ! ! A29 A(15,16,17) 102.4699 -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) -172.9641 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 52.2478 -DE/DX = 0.0 ! ! D3 D(3,1,5,7) -52.9705 -DE/DX = 0.0 ! ! D4 D(3,1,5,15) 172.2415 -DE/DX = 0.0 ! ! D5 D(4,1,5,7) 66.2434 -DE/DX = 0.0 ! ! D6 D(4,1,5,15) -68.5447 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) -22.0192 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) 98.8041 -DE/DX = 0.0 ! ! D9 D(1,5,7,18) -140.9617 -DE/DX = 0.0 ! ! D10 D(15,5,7,8) 108.8359 -DE/DX = 0.0 ! ! D11 D(15,5,7,9) -130.3408 -DE/DX = 0.0 ! ! D12 D(15,5,7,18) -10.1066 -DE/DX = 0.0 ! ! D13 D(1,5,15,16) -175.5892 -DE/DX = 0.0 ! ! D14 D(7,5,15,16) 49.2626 -DE/DX = 0.0 ! ! D15 D(5,7,9,10) -68.049 -DE/DX = 0.0 ! ! D16 D(5,7,9,11) 167.6714 -DE/DX = 0.0 ! ! D17 D(5,7,9,19) 49.4214 -DE/DX = 0.0 ! ! D18 D(8,7,9,10) 53.2497 -DE/DX = 0.0 ! ! D19 D(8,7,9,11) -71.0298 -DE/DX = 0.0 ! ! D20 D(8,7,9,19) 170.7201 -DE/DX = 0.0 ! ! D21 D(18,7,9,10) 171.3326 -DE/DX = 0.0 ! ! D22 D(18,7,9,11) 47.053 -DE/DX = 0.0 ! ! D23 D(18,7,9,19) -71.1971 -DE/DX = 0.0 ! ! D24 D(7,9,11,12) 59.1346 -DE/DX = 0.0 ! ! D25 D(7,9,11,13) 179.12 -DE/DX = 0.0 ! ! D26 D(7,9,11,14) -60.3677 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -64.7387 -DE/DX = 0.0 ! ! D28 D(10,9,11,13) 55.2467 -DE/DX = 0.0 ! ! D29 D(10,9,11,14) 175.759 -DE/DX = 0.0 ! ! D30 D(19,9,11,12) 177.9474 -DE/DX = 0.0 ! ! D31 D(19,9,11,13) -62.0672 -DE/DX = 0.0 ! ! D32 D(19,9,11,14) 58.4451 -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) 74.1685 -DE/DX = 0.0 ! ! 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