Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224541/Gau-21136.inp" -scrdir="/scratch/7224541/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21149. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r011.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.64044 2.52447 0.14741 6 2.05528 1.58124 -0.22774 1 2.23061 1.67936 -1.30565 1 3.01536 1.40785 0.26623 6 1.09482 0.43175 0.06058 1 0.90368 0.35906 1.13915 6 -0.22932 0.56672 -0.70037 1 -0.02494 0.52551 -1.77819 1 -0.65291 1.55517 -0.48902 6 -1.27669 -0.49753 -0.37545 1 -0.84458 -1.49908 -0.45135 6 -2.54867 -0.38756 -1.20489 1 -2.31114 -0.53784 -2.26395 1 -3.00679 0.59933 -1.08601 1 -3.27432 -1.15043 -0.90434 8 1.63495 -0.83032 -0.38166 8 2.79547 -1.13576 0.44316 1 2.46264 -1.91 0.93303 8 -1.62002 -0.45301 1.06814 8 -2.14922 0.70393 1.43035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0935 estimate D2E/DX2 ! ! R4 R(2,5) 1.5254 estimate D2E/DX2 ! ! R5 R(5,6) 1.0978 estimate D2E/DX2 ! ! R6 R(5,7) 1.5332 estimate D2E/DX2 ! ! R7 R(5,16) 1.4423 estimate D2E/DX2 ! ! R8 R(7,8) 1.0978 estimate D2E/DX2 ! ! R9 R(7,9) 1.096 estimate D2E/DX2 ! ! R10 R(7,10) 1.5281 estimate D2E/DX2 ! ! R11 R(10,11) 1.0934 estimate D2E/DX2 ! ! R12 R(10,12) 1.5225 estimate D2E/DX2 ! ! R13 R(10,19) 1.4845 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0945 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.4562 estimate D2E/DX2 ! ! R18 R(17,18) 0.9748 estimate D2E/DX2 ! ! R19 R(19,20) 1.3228 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6532 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2995 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2009 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5339 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7269 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3608 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1953 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5598 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.4478 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0652 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.97 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.3762 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8564 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.5108 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.1578 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1662 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.0722 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.7966 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.6278 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.9838 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.1448 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.0081 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.741 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.5351 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.6056 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.8323 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.721 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6254 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.2659 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7245 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.9586 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.3199 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.6454 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.1922 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 65.0835 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.0398 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.432 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.1563 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.7204 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 61.3729 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -175.3514 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -58.4746 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 62.8719 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -53.4392 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -175.6236 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -173.7799 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 69.909 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -52.2754 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -58.1412 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -174.4523 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 63.3633 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 66.7563 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -54.3982 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -171.4939 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -50.6379 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -176.5631 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 59.8616 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 71.2903 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -54.6348 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -178.2101 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -172.6686 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 61.4063 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -62.169 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.6836 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -57.203 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.9448 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -63.0412 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 177.0721 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.3304 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -173.4117 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 66.7017 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -54.0401 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 61.8108 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 178.6527 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -64.3155 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 112.4797 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.640437 2.524469 0.147413 2 6 0 2.055280 1.581243 -0.227737 3 1 0 2.230610 1.679356 -1.305645 4 1 0 3.015359 1.407852 0.266229 5 6 0 1.094822 0.431754 0.060577 6 1 0 0.903684 0.359063 1.139146 7 6 0 -0.229319 0.566717 -0.700369 8 1 0 -0.024943 0.525507 -1.778188 9 1 0 -0.652907 1.555173 -0.489018 10 6 0 -1.276690 -0.497525 -0.375446 11 1 0 -0.844579 -1.499079 -0.451349 12 6 0 -2.548674 -0.387562 -1.204893 13 1 0 -2.311140 -0.537836 -2.263952 14 1 0 -3.006788 0.599328 -1.086009 15 1 0 -3.274317 -1.150433 -0.904338 16 8 0 1.634951 -0.830319 -0.381658 17 8 0 2.795468 -1.135755 0.443162 18 1 0 2.462641 -1.910000 0.933031 19 8 0 -1.620021 -0.453006 1.068137 20 8 0 -2.149219 0.703934 1.430346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096589 0.000000 3 H 1.781544 1.096473 0.000000 4 H 1.775207 1.093535 1.777733 0.000000 5 C 2.164415 1.525428 2.170965 2.164145 0.000000 6 H 2.493055 2.165241 3.079109 2.514183 1.097784 7 C 2.836814 2.544020 2.766871 3.488518 1.533168 8 H 3.236862 2.801036 2.577243 3.768502 2.154929 9 H 2.569826 2.720887 2.999495 3.748103 2.149112 10 C 4.232666 3.930028 4.231458 4.739609 2.584133 11 H 4.766840 4.236457 4.504338 4.885109 2.784144 12 C 5.278002 5.101707 5.208057 6.028779 3.943064 13 H 5.550437 5.263297 5.144102 6.209598 4.236050 14 H 5.179208 5.227363 5.352106 6.224830 4.262153 15 H 6.226226 6.026977 6.202659 6.890216 4.745920 16 O 3.396255 2.452753 2.739896 2.708264 1.442269 17 O 3.849520 2.894834 3.361880 2.559217 2.344281 18 H 4.577961 3.701635 4.236624 3.429033 2.848845 19 O 4.510396 4.396055 5.000917 5.058913 3.027928 20 O 4.395652 4.603990 5.255473 5.340743 3.531876 6 7 8 9 10 6 H 0.000000 7 C 2.170399 0.000000 8 H 3.066087 1.097799 0.000000 9 H 2.550406 1.095966 1.765364 0.000000 10 C 2.789581 1.528127 2.140362 2.148388 0.000000 11 H 3.006458 2.169809 2.555632 3.060492 1.093431 12 C 4.239191 2.558242 2.744372 2.807246 1.522504 13 H 4.766613 2.828216 2.567754 3.206371 2.153640 14 H 4.505645 2.804303 3.062019 2.609750 2.168231 15 H 4.889795 3.501745 3.759098 3.790064 2.167148 16 O 2.064516 2.351338 2.558087 3.307022 2.930605 17 O 2.509526 3.654506 3.955870 4.472286 4.202372 18 H 2.760702 4.006092 4.412536 4.871990 4.205924 19 O 2.652091 2.470122 3.406366 2.718975 1.484517 20 O 3.086090 2.871374 3.852152 2.578278 2.337883 11 12 13 14 15 11 H 0.000000 12 C 2.169617 0.000000 13 H 2.521967 1.095724 0.000000 14 H 3.079164 1.094511 1.778937 0.000000 15 H 2.496073 1.094926 1.775256 1.779393 0.000000 16 O 2.569079 4.286778 4.381805 4.907723 4.947381 17 O 3.765912 5.642316 5.810630 6.246203 6.217577 18 H 3.608749 5.657015 5.906989 6.347275 6.071701 19 O 2.001104 2.456287 3.404065 2.769634 2.667163 20 O 3.177440 2.880176 3.900775 2.660528 3.186734 16 17 18 19 20 16 O 0.000000 17 O 1.456166 0.000000 18 H 1.891874 0.974782 0.000000 19 O 3.583171 4.511461 4.336959 0.000000 20 O 4.467352 5.367394 5.324399 1.322783 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.640437 2.524469 0.147413 2 6 0 2.055280 1.581243 -0.227737 3 1 0 2.230610 1.679356 -1.305645 4 1 0 3.015359 1.407852 0.266229 5 6 0 1.094822 0.431754 0.060577 6 1 0 0.903684 0.359063 1.139146 7 6 0 -0.229319 0.566717 -0.700369 8 1 0 -0.024943 0.525507 -1.778188 9 1 0 -0.652907 1.555173 -0.489018 10 6 0 -1.276690 -0.497525 -0.375446 11 1 0 -0.844579 -1.499079 -0.451349 12 6 0 -2.548674 -0.387562 -1.204893 13 1 0 -2.311140 -0.537836 -2.263952 14 1 0 -3.006788 0.599328 -1.086009 15 1 0 -3.274317 -1.150433 -0.904338 16 8 0 1.634951 -0.830319 -0.381658 17 8 0 2.795468 -1.135755 0.443162 18 1 0 2.462641 -1.910000 0.933031 19 8 0 -1.620021 -0.453006 1.068137 20 8 0 -2.149219 0.703934 1.430346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5070760 0.8512688 0.8372085 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 492.5113542331 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 = 492.4998170465 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.86D-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) = -497.864798377 A.U. after 20 cycles NFock= 20 Conv=0.27D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** 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 -- -19.37180 -19.32577 -19.31809 -19.31592 -10.36382 Alpha occ. eigenvalues -- -10.35239 -10.30637 -10.29508 -10.28117 -1.29195 Alpha occ. eigenvalues -- -1.22462 -1.02616 -0.98707 -0.89019 -0.85396 Alpha occ. eigenvalues -- -0.80191 -0.71069 -0.68740 -0.63029 -0.60663 Alpha occ. eigenvalues -- -0.60163 -0.59063 -0.57880 -0.54504 -0.51795 Alpha occ. eigenvalues -- -0.50810 -0.49609 -0.49005 -0.48451 -0.47796 Alpha occ. eigenvalues -- -0.45416 -0.44284 -0.42453 -0.39669 -0.37074 Alpha occ. eigenvalues -- -0.36916 -0.36178 Alpha virt. eigenvalues -- 0.02973 0.03355 0.03601 0.04436 0.05135 Alpha virt. eigenvalues -- 0.05383 0.05748 0.06674 0.07208 0.08059 Alpha virt. eigenvalues -- 0.08402 0.08997 0.09259 0.10659 0.10873 Alpha virt. eigenvalues -- 0.11106 0.12094 0.12455 0.12944 0.13502 Alpha virt. eigenvalues -- 0.13731 0.14113 0.14352 0.14533 0.15433 Alpha virt. eigenvalues -- 0.15744 0.15963 0.16513 0.16722 0.17558 Alpha virt. eigenvalues -- 0.18343 0.18981 0.19556 0.19724 0.20006 Alpha virt. eigenvalues -- 0.20985 0.21377 0.21906 0.22156 0.22600 Alpha virt. eigenvalues -- 0.23378 0.24055 0.24366 0.24540 0.25045 Alpha virt. eigenvalues -- 0.25877 0.26472 0.26761 0.27729 0.28351 Alpha virt. eigenvalues -- 0.28466 0.28843 0.28966 0.29233 0.29582 Alpha virt. eigenvalues -- 0.30585 0.31043 0.31844 0.32682 0.32800 Alpha virt. eigenvalues -- 0.33381 0.33994 0.34168 0.34689 0.34769 Alpha virt. eigenvalues -- 0.35971 0.36428 0.37077 0.37277 0.37883 Alpha virt. eigenvalues -- 0.38085 0.38460 0.39258 0.39570 0.40042 Alpha virt. eigenvalues -- 0.40621 0.40871 0.41175 0.41916 0.42383 Alpha virt. eigenvalues -- 0.43075 0.43429 0.43703 0.43732 0.44526 Alpha virt. eigenvalues -- 0.44623 0.45191 0.45408 0.45719 0.45962 Alpha virt. eigenvalues -- 0.46474 0.46708 0.48202 0.48480 0.49644 Alpha virt. eigenvalues -- 0.50490 0.50741 0.51022 0.51376 0.51710 Alpha virt. eigenvalues -- 0.52393 0.53351 0.53674 0.54063 0.54494 Alpha virt. eigenvalues -- 0.55604 0.56164 0.56911 0.56960 0.58440 Alpha virt. eigenvalues -- 0.58645 0.59652 0.60199 0.60411 0.60853 Alpha virt. eigenvalues -- 0.61853 0.62763 0.63442 0.64655 0.64929 Alpha virt. eigenvalues -- 0.65434 0.67415 0.67521 0.68817 0.69766 Alpha virt. eigenvalues -- 0.70419 0.70628 0.71356 0.72594 0.73150 Alpha virt. eigenvalues -- 0.73955 0.74443 0.74635 0.75186 0.75771 Alpha virt. eigenvalues -- 0.76538 0.77131 0.77490 0.78002 0.78935 Alpha virt. eigenvalues -- 0.79268 0.80583 0.81231 0.81570 0.82590 Alpha virt. eigenvalues -- 0.82720 0.83625 0.84210 0.84799 0.85001 Alpha virt. eigenvalues -- 0.86015 0.86667 0.87381 0.88073 0.88539 Alpha virt. eigenvalues -- 0.89068 0.89310 0.90187 0.90857 0.91191 Alpha virt. eigenvalues -- 0.91937 0.91994 0.93234 0.93556 0.93936 Alpha virt. eigenvalues -- 0.95142 0.95689 0.96007 0.96472 0.96896 Alpha virt. eigenvalues -- 0.98009 0.98740 0.98948 0.99707 1.00039 Alpha virt. eigenvalues -- 1.01201 1.02058 1.02768 1.03700 1.04066 Alpha virt. eigenvalues -- 1.04284 1.05077 1.05543 1.05970 1.06485 Alpha virt. eigenvalues -- 1.07200 1.08426 1.08856 1.09325 1.10137 Alpha virt. eigenvalues -- 1.11303 1.11989 1.12576 1.12986 1.13679 Alpha virt. eigenvalues -- 1.14300 1.14510 1.15534 1.16194 1.17077 Alpha virt. eigenvalues -- 1.17687 1.18771 1.18950 1.19969 1.20842 Alpha virt. eigenvalues -- 1.21559 1.21953 1.22865 1.24205 1.25587 Alpha virt. eigenvalues -- 1.25947 1.26496 1.27330 1.27718 1.28889 Alpha virt. eigenvalues -- 1.29625 1.30329 1.31124 1.31783 1.32813 Alpha virt. eigenvalues -- 1.33566 1.34336 1.34492 1.35699 1.36280 Alpha virt. eigenvalues -- 1.36800 1.38311 1.39296 1.39872 1.40797 Alpha virt. eigenvalues -- 1.42381 1.43633 1.44300 1.44909 1.45581 Alpha virt. eigenvalues -- 1.46086 1.47111 1.47871 1.48548 1.49161 Alpha virt. eigenvalues -- 1.49798 1.50299 1.50937 1.52546 1.53494 Alpha virt. eigenvalues -- 1.53911 1.54389 1.55151 1.55618 1.56447 Alpha virt. eigenvalues -- 1.57288 1.58014 1.58491 1.59243 1.60154 Alpha virt. eigenvalues -- 1.60513 1.60543 1.61414 1.62469 1.63286 Alpha virt. eigenvalues -- 1.64596 1.64780 1.66505 1.67168 1.67716 Alpha virt. eigenvalues -- 1.68672 1.69430 1.70164 1.71332 1.71631 Alpha virt. eigenvalues -- 1.71858 1.73375 1.73875 1.74445 1.74804 Alpha virt. eigenvalues -- 1.75840 1.76942 1.77717 1.79278 1.79934 Alpha virt. eigenvalues -- 1.80382 1.80720 1.82578 1.82909 1.84940 Alpha virt. eigenvalues -- 1.85304 1.85908 1.87190 1.88201 1.88826 Alpha virt. eigenvalues -- 1.89022 1.89342 1.91240 1.92579 1.93323 Alpha virt. eigenvalues -- 1.94480 1.95457 1.96055 1.97802 1.98313 Alpha virt. eigenvalues -- 1.99978 2.00955 2.02238 2.03089 2.05093 Alpha virt. eigenvalues -- 2.05670 2.06504 2.07535 2.08636 2.08989 Alpha virt. eigenvalues -- 2.09146 2.10166 2.10934 2.11862 2.12347 Alpha virt. eigenvalues -- 2.14034 2.15305 2.15735 2.16339 2.17984 Alpha virt. eigenvalues -- 2.18389 2.20560 2.21324 2.21929 2.23738 Alpha virt. eigenvalues -- 2.24215 2.24896 2.26894 2.27021 2.27891 Alpha virt. eigenvalues -- 2.30187 2.30939 2.32272 2.33985 2.34556 Alpha virt. eigenvalues -- 2.35947 2.37501 2.39583 2.40195 2.42149 Alpha virt. eigenvalues -- 2.42672 2.43553 2.43993 2.46860 2.49430 Alpha virt. eigenvalues -- 2.49909 2.51040 2.52992 2.53246 2.55470 Alpha virt. eigenvalues -- 2.56864 2.57830 2.60438 2.61626 2.62513 Alpha virt. eigenvalues -- 2.63090 2.63980 2.65370 2.68086 2.69074 Alpha virt. eigenvalues -- 2.71918 2.72258 2.73899 2.75199 2.77042 Alpha virt. eigenvalues -- 2.77402 2.78193 2.83136 2.84980 2.87658 Alpha virt. eigenvalues -- 2.90610 2.91354 2.93469 2.94920 2.96617 Alpha virt. eigenvalues -- 2.99169 2.99960 3.01912 3.03775 3.05854 Alpha virt. eigenvalues -- 3.08390 3.10353 3.12193 3.15490 3.17602 Alpha virt. eigenvalues -- 3.20505 3.22081 3.23542 3.24443 3.25589 Alpha virt. eigenvalues -- 3.28518 3.30732 3.31134 3.32685 3.34155 Alpha virt. eigenvalues -- 3.36060 3.37419 3.38250 3.40739 3.42088 Alpha virt. eigenvalues -- 3.43030 3.44571 3.45497 3.45880 3.47051 Alpha virt. eigenvalues -- 3.47230 3.49068 3.49687 3.50916 3.53600 Alpha virt. eigenvalues -- 3.53691 3.55171 3.56857 3.57576 3.58342 Alpha virt. eigenvalues -- 3.59935 3.62484 3.62680 3.65523 3.66131 Alpha virt. eigenvalues -- 3.67178 3.68906 3.69260 3.71291 3.71360 Alpha virt. eigenvalues -- 3.73381 3.74410 3.74889 3.76310 3.77723 Alpha virt. eigenvalues -- 3.80076 3.81171 3.81359 3.82291 3.84720 Alpha virt. eigenvalues -- 3.87153 3.88166 3.90163 3.91671 3.92115 Alpha virt. eigenvalues -- 3.93029 3.94895 3.96822 3.97451 3.99320 Alpha virt. eigenvalues -- 3.99979 4.00924 4.02493 4.03478 4.04762 Alpha virt. eigenvalues -- 4.06357 4.06953 4.08605 4.09441 4.10154 Alpha virt. eigenvalues -- 4.10667 4.12841 4.12976 4.14679 4.16366 Alpha virt. eigenvalues -- 4.17905 4.18234 4.20197 4.22367 4.23790 Alpha virt. eigenvalues -- 4.25029 4.26965 4.28194 4.32616 4.33910 Alpha virt. eigenvalues -- 4.34990 4.35468 4.37397 4.39334 4.40579 Alpha virt. eigenvalues -- 4.42621 4.43395 4.44392 4.46181 4.48180 Alpha virt. eigenvalues -- 4.48910 4.51841 4.52433 4.53513 4.54760 Alpha virt. eigenvalues -- 4.56178 4.57099 4.58152 4.59351 4.60638 Alpha virt. eigenvalues -- 4.61377 4.62154 4.64725 4.65926 4.68089 Alpha virt. eigenvalues -- 4.69062 4.71759 4.73716 4.76293 4.78605 Alpha virt. eigenvalues -- 4.80520 4.81012 4.82443 4.83868 4.86757 Alpha virt. eigenvalues -- 4.87663 4.91986 4.93795 4.94056 4.96572 Alpha virt. eigenvalues -- 4.97818 4.98582 5.00742 5.01901 5.02701 Alpha virt. eigenvalues -- 5.04608 5.05526 5.06705 5.08133 5.10386 Alpha virt. eigenvalues -- 5.12844 5.13666 5.14654 5.14917 5.16456 Alpha virt. eigenvalues -- 5.17912 5.20809 5.21779 5.22462 5.23335 Alpha virt. eigenvalues -- 5.27076 5.28539 5.30411 5.30585 5.32147 Alpha virt. eigenvalues -- 5.35022 5.39086 5.39558 5.42770 5.44320 Alpha virt. eigenvalues -- 5.45621 5.50327 5.50815 5.54069 5.56035 Alpha virt. eigenvalues -- 5.59288 5.61357 5.62467 5.64715 5.66044 Alpha virt. eigenvalues -- 5.71104 5.79671 5.81278 5.82238 5.83777 Alpha virt. eigenvalues -- 5.86673 5.88415 5.91807 5.92586 5.94358 Alpha virt. eigenvalues -- 5.97540 5.99736 6.01242 6.05209 6.08786 Alpha virt. eigenvalues -- 6.11907 6.18522 6.25129 6.25889 6.27537 Alpha virt. eigenvalues -- 6.30573 6.31586 6.35907 6.36602 6.40921 Alpha virt. eigenvalues -- 6.43438 6.47403 6.49198 6.50375 6.53256 Alpha virt. eigenvalues -- 6.55707 6.56861 6.58242 6.61291 6.63799 Alpha virt. eigenvalues -- 6.64627 6.68476 6.68919 6.70472 6.75264 Alpha virt. eigenvalues -- 6.78913 6.80300 6.81045 6.85158 6.86910 Alpha virt. eigenvalues -- 6.89302 6.92748 6.93197 6.97031 7.00299 Alpha virt. eigenvalues -- 7.01210 7.06364 7.08008 7.11170 7.13388 Alpha virt. eigenvalues -- 7.17042 7.19480 7.22495 7.25694 7.31428 Alpha virt. eigenvalues -- 7.35585 7.43999 7.45228 7.56656 7.68390 Alpha virt. eigenvalues -- 7.76114 7.79783 7.91669 8.13825 8.25358 Alpha virt. eigenvalues -- 8.32597 13.20775 14.53569 15.09218 15.37816 Alpha virt. eigenvalues -- 17.02356 17.37580 17.52529 17.95323 19.00318 Beta occ. eigenvalues -- -19.36300 -19.31809 -19.31593 -19.30882 -10.36415 Beta occ. eigenvalues -- -10.35240 -10.30618 -10.29488 -10.28117 -1.26317 Beta occ. eigenvalues -- -1.22461 -1.02571 -0.95993 -0.87998 -0.84858 Beta occ. eigenvalues -- -0.80112 -0.70671 -0.68197 -0.62870 -0.60126 Beta occ. eigenvalues -- -0.58795 -0.58301 -0.55043 -0.53572 -0.50797 Beta occ. eigenvalues -- -0.50271 -0.49088 -0.48492 -0.48282 -0.46574 Beta occ. eigenvalues -- -0.44779 -0.43744 -0.41890 -0.39630 -0.36175 Beta occ. eigenvalues -- -0.35166 Beta virt. eigenvalues -- -0.03668 0.02981 0.03362 0.03613 0.04480 Beta virt. eigenvalues -- 0.05145 0.05398 0.05787 0.06666 0.07238 Beta virt. eigenvalues -- 0.08062 0.08440 0.09025 0.09338 0.10670 Beta virt. eigenvalues -- 0.10902 0.11126 0.12143 0.12479 0.13047 Beta virt. eigenvalues -- 0.13544 0.13755 0.14169 0.14453 0.14613 Beta virt. eigenvalues -- 0.15470 0.15957 0.16014 0.16589 0.16763 Beta virt. eigenvalues -- 0.17802 0.18402 0.19071 0.19587 0.19802 Beta virt. eigenvalues -- 0.20021 0.21016 0.21480 0.21952 0.22177 Beta virt. eigenvalues -- 0.22994 0.23674 0.24327 0.24390 0.24710 Beta virt. eigenvalues -- 0.25071 0.26031 0.26507 0.26813 0.27821 Beta virt. eigenvalues -- 0.28396 0.28578 0.28922 0.29140 0.29481 Beta virt. eigenvalues -- 0.29643 0.30650 0.31082 0.31948 0.32694 Beta virt. eigenvalues -- 0.32829 0.33385 0.34048 0.34192 0.34712 Beta virt. eigenvalues -- 0.34786 0.35998 0.36444 0.37094 0.37288 Beta virt. eigenvalues -- 0.37891 0.38146 0.38470 0.39277 0.39609 Beta virt. eigenvalues -- 0.40072 0.40643 0.40883 0.41248 0.42001 Beta virt. eigenvalues -- 0.42390 0.43097 0.43441 0.43715 0.43777 Beta virt. eigenvalues -- 0.44545 0.44639 0.45198 0.45427 0.45734 Beta virt. eigenvalues -- 0.45985 0.46551 0.46731 0.48236 0.48488 Beta virt. eigenvalues -- 0.49647 0.50524 0.50762 0.51037 0.51387 Beta virt. eigenvalues -- 0.51759 0.52421 0.53381 0.53671 0.54089 Beta virt. eigenvalues -- 0.54505 0.55620 0.56208 0.56974 0.57038 Beta virt. eigenvalues -- 0.58447 0.58696 0.59689 0.60234 0.60483 Beta virt. eigenvalues -- 0.60874 0.61883 0.62797 0.63496 0.64733 Beta virt. eigenvalues -- 0.65017 0.65445 0.67474 0.67615 0.68850 Beta virt. eigenvalues -- 0.69781 0.70465 0.70849 0.71389 0.72715 Beta virt. eigenvalues -- 0.73201 0.73965 0.74481 0.74683 0.75209 Beta virt. eigenvalues -- 0.75883 0.76549 0.77244 0.77575 0.78146 Beta virt. eigenvalues -- 0.79147 0.79413 0.80797 0.81320 0.81605 Beta virt. eigenvalues -- 0.82605 0.82747 0.83696 0.84282 0.84878 Beta virt. eigenvalues -- 0.85096 0.86162 0.86760 0.87407 0.88239 Beta virt. eigenvalues -- 0.88574 0.89139 0.89411 0.90280 0.90924 Beta virt. eigenvalues -- 0.91219 0.92014 0.92313 0.93310 0.93615 Beta virt. eigenvalues -- 0.93965 0.95170 0.95769 0.96117 0.96612 Beta virt. eigenvalues -- 0.96937 0.98113 0.98789 0.99006 0.99733 Beta virt. eigenvalues -- 1.00113 1.01258 1.02078 1.02820 1.03784 Beta virt. eigenvalues -- 1.04099 1.04363 1.05145 1.05619 1.06086 Beta virt. eigenvalues -- 1.06510 1.07223 1.08466 1.08883 1.09376 Beta virt. eigenvalues -- 1.10201 1.11322 1.12056 1.12595 1.13025 Beta virt. eigenvalues -- 1.13698 1.14387 1.14591 1.15568 1.16225 Beta virt. eigenvalues -- 1.17183 1.17741 1.18796 1.18991 1.19990 Beta virt. eigenvalues -- 1.20855 1.21616 1.21980 1.22877 1.24206 Beta virt. eigenvalues -- 1.25640 1.26015 1.26581 1.27387 1.27772 Beta virt. eigenvalues -- 1.28979 1.29693 1.30414 1.31320 1.31825 Beta virt. eigenvalues -- 1.32846 1.33633 1.34377 1.34560 1.35753 Beta virt. eigenvalues -- 1.36325 1.36856 1.38466 1.39354 1.39893 Beta virt. eigenvalues -- 1.41047 1.42440 1.43670 1.44391 1.44991 Beta virt. eigenvalues -- 1.45660 1.46215 1.47155 1.47910 1.48676 Beta virt. eigenvalues -- 1.49242 1.49916 1.50418 1.51066 1.52598 Beta virt. eigenvalues -- 1.53603 1.53933 1.54434 1.55223 1.55710 Beta virt. eigenvalues -- 1.56486 1.57347 1.58042 1.58567 1.59286 Beta virt. eigenvalues -- 1.60238 1.60529 1.60637 1.61440 1.62487 Beta virt. eigenvalues -- 1.63311 1.64653 1.64838 1.66547 1.67230 Beta virt. eigenvalues -- 1.67771 1.68764 1.69511 1.70246 1.71379 Beta virt. eigenvalues -- 1.71941 1.71968 1.73443 1.73938 1.74560 Beta virt. eigenvalues -- 1.74861 1.75913 1.77023 1.77776 1.79445 Beta virt. eigenvalues -- 1.80015 1.80421 1.80770 1.82669 1.83001 Beta virt. eigenvalues -- 1.84989 1.85448 1.86004 1.87346 1.88271 Beta virt. eigenvalues -- 1.88956 1.89134 1.89533 1.91419 1.92721 Beta virt. eigenvalues -- 1.93434 1.94700 1.95628 1.96240 1.97981 Beta virt. eigenvalues -- 1.98402 2.00197 2.01027 2.02350 2.03215 Beta virt. eigenvalues -- 2.05165 2.05914 2.06628 2.07660 2.08698 Beta virt. eigenvalues -- 2.09233 2.09474 2.10291 2.11080 2.12236 Beta virt. eigenvalues -- 2.12668 2.14475 2.15752 2.16121 2.16612 Beta virt. eigenvalues -- 2.18249 2.18792 2.20616 2.21486 2.22225 Beta virt. eigenvalues -- 2.24300 2.24658 2.25299 2.27203 2.27533 Beta virt. eigenvalues -- 2.28170 2.30938 2.31884 2.32398 2.34259 Beta virt. eigenvalues -- 2.34813 2.36196 2.37648 2.39867 2.40412 Beta virt. eigenvalues -- 2.42354 2.42844 2.43713 2.44374 2.47111 Beta virt. eigenvalues -- 2.49701 2.50130 2.51238 2.53141 2.53637 Beta virt. eigenvalues -- 2.55585 2.57083 2.58127 2.60670 2.61742 Beta virt. eigenvalues -- 2.62770 2.63253 2.64353 2.65710 2.68290 Beta virt. eigenvalues -- 2.69289 2.72085 2.72687 2.74276 2.75350 Beta virt. eigenvalues -- 2.77128 2.77514 2.78336 2.83355 2.85206 Beta virt. eigenvalues -- 2.87856 2.90691 2.91663 2.93721 2.95334 Beta virt. eigenvalues -- 2.96774 2.99427 3.00216 3.02242 3.04046 Beta virt. eigenvalues -- 3.06007 3.08561 3.10401 3.12288 3.15801 Beta virt. eigenvalues -- 3.17811 3.20934 3.22704 3.23765 3.24531 Beta virt. eigenvalues -- 3.25879 3.28666 3.31088 3.31264 3.33075 Beta virt. eigenvalues -- 3.34229 3.36335 3.37440 3.38348 3.40874 Beta virt. eigenvalues -- 3.42167 3.43245 3.44720 3.45523 3.46021 Beta virt. eigenvalues -- 3.47126 3.47324 3.49138 3.49727 3.51006 Beta virt. eigenvalues -- 3.53645 3.53845 3.55231 3.56926 3.57649 Beta virt. eigenvalues -- 3.58389 3.59957 3.62634 3.62746 3.65635 Beta virt. eigenvalues -- 3.66278 3.67242 3.68972 3.69347 3.71331 Beta virt. eigenvalues -- 3.71434 3.73421 3.74473 3.74974 3.76333 Beta virt. eigenvalues -- 3.77762 3.80101 3.81210 3.81401 3.82342 Beta virt. eigenvalues -- 3.84772 3.87202 3.88218 3.90192 3.91738 Beta virt. eigenvalues -- 3.92221 3.93046 3.94977 3.96849 3.97507 Beta virt. eigenvalues -- 3.99386 4.00051 4.00982 4.02607 4.03579 Beta virt. eigenvalues -- 4.04800 4.06405 4.06988 4.08649 4.09477 Beta virt. eigenvalues -- 4.10222 4.10705 4.12881 4.13000 4.14712 Beta virt. eigenvalues -- 4.16418 4.18010 4.18283 4.20471 4.22655 Beta virt. eigenvalues -- 4.23884 4.25141 4.27000 4.28254 4.32698 Beta virt. eigenvalues -- 4.34153 4.35291 4.35767 4.37634 4.39862 Beta virt. eigenvalues -- 4.40962 4.42653 4.43450 4.44590 4.46444 Beta virt. eigenvalues -- 4.48281 4.49476 4.52027 4.52586 4.53577 Beta virt. eigenvalues -- 4.55307 4.56463 4.57592 4.58625 4.59468 Beta virt. eigenvalues -- 4.60847 4.61487 4.62194 4.65585 4.66221 Beta virt. eigenvalues -- 4.68338 4.69167 4.72051 4.74301 4.76421 Beta virt. eigenvalues -- 4.78674 4.80555 4.81306 4.82849 4.84247 Beta virt. eigenvalues -- 4.86932 4.87974 4.92262 4.94115 4.94148 Beta virt. eigenvalues -- 4.96643 4.97869 4.98698 5.00773 5.01958 Beta virt. eigenvalues -- 5.02747 5.04652 5.05543 5.06853 5.08164 Beta virt. eigenvalues -- 5.10427 5.12938 5.13703 5.14792 5.14952 Beta virt. eigenvalues -- 5.16522 5.17985 5.20863 5.21817 5.22508 Beta virt. eigenvalues -- 5.23360 5.27119 5.28644 5.30490 5.30682 Beta virt. eigenvalues -- 5.32173 5.35090 5.39176 5.39593 5.42810 Beta virt. eigenvalues -- 5.44341 5.45675 5.50387 5.50843 5.54124 Beta virt. eigenvalues -- 5.56101 5.59343 5.61401 5.62503 5.65198 Beta virt. eigenvalues -- 5.66108 5.71466 5.79989 5.81351 5.82405 Beta virt. eigenvalues -- 5.83906 5.86833 5.88533 5.91872 5.92821 Beta virt. eigenvalues -- 5.94815 5.99056 6.01189 6.01715 6.05733 Beta virt. eigenvalues -- 6.08837 6.11983 6.19251 6.25809 6.28979 Beta virt. eigenvalues -- 6.30043 6.31088 6.32484 6.36446 6.38614 Beta virt. eigenvalues -- 6.41454 6.43531 6.47687 6.50375 6.51441 Beta virt. eigenvalues -- 6.55202 6.55864 6.57221 6.59128 6.63272 Beta virt. eigenvalues -- 6.63882 6.66084 6.69371 6.70173 6.70898 Beta virt. eigenvalues -- 6.75365 6.80271 6.84904 6.85669 6.85925 Beta virt. eigenvalues -- 6.87303 6.90444 6.92996 6.95542 6.98448 Beta virt. eigenvalues -- 7.01125 7.02513 7.06661 7.08191 7.14948 Beta virt. eigenvalues -- 7.15582 7.17177 7.20507 7.22725 7.28373 Beta virt. eigenvalues -- 7.31502 7.37140 7.44198 7.48118 7.56696 Beta virt. eigenvalues -- 7.68422 7.77182 7.79797 7.93004 8.13831 Beta virt. eigenvalues -- 8.26361 8.32601 13.23652 14.53577 15.10411 Beta virt. eigenvalues -- 15.37970 17.02354 17.37595 17.52532 17.95339 Beta virt. eigenvalues -- 19.00357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.384606 0.413215 0.000028 -0.020726 0.007317 0.001355 2 C 0.413215 6.227615 0.395091 0.405717 -0.215350 -0.121755 3 H 0.000028 0.395091 0.404872 -0.012566 -0.012887 -0.008989 4 H -0.020726 0.405717 -0.012566 0.395358 -0.028340 -0.032225 5 C 0.007317 -0.215350 -0.012887 -0.028340 5.686168 0.290308 6 H 0.001355 -0.121755 -0.008989 -0.032225 0.290308 0.605128 7 C -0.019683 0.041054 -0.000300 0.007141 -0.074094 -0.054395 8 H -0.003923 -0.048418 -0.021049 -0.009812 -0.075181 0.045032 9 H -0.020609 -0.029897 -0.006847 0.009459 0.028878 -0.033714 10 C 0.013103 -0.017534 -0.002422 -0.003524 0.042828 0.000445 11 H 0.001072 0.006420 0.000530 -0.000826 -0.004481 0.009265 12 C 0.000395 -0.001633 0.000958 0.000689 -0.034928 -0.001985 13 H -0.000305 0.000413 0.000497 0.000219 0.000769 -0.001189 14 H 0.000928 0.002153 -0.000056 -0.000126 0.002095 0.001530 15 H 0.000011 -0.000175 -0.000009 0.000001 0.000343 -0.000102 16 O 0.000764 0.064357 0.008049 0.009922 -0.091357 -0.039024 17 O 0.003941 0.025634 0.004681 -0.022775 -0.126159 0.035077 18 H -0.001155 -0.010587 0.000228 -0.000074 -0.001389 0.024323 19 O -0.001578 0.001279 0.001193 0.000740 0.039325 -0.019018 20 O -0.001409 -0.002554 0.000223 -0.000414 -0.001492 0.012216 7 8 9 10 11 12 1 H -0.019683 -0.003923 -0.020609 0.013103 0.001072 0.000395 2 C 0.041054 -0.048418 -0.029897 -0.017534 0.006420 -0.001633 3 H -0.000300 -0.021049 -0.006847 -0.002422 0.000530 0.000958 4 H 0.007141 -0.009812 0.009459 -0.003524 -0.000826 0.000689 5 C -0.074094 -0.075181 0.028878 0.042828 -0.004481 -0.034928 6 H -0.054395 0.045032 -0.033714 0.000445 0.009265 -0.001985 7 C 6.000696 0.252919 0.332540 -0.167416 -0.054157 0.125175 8 H 0.252919 0.680626 -0.056568 -0.000517 0.000320 -0.048874 9 H 0.332540 -0.056568 0.644525 -0.069862 0.010980 -0.061086 10 C -0.167416 -0.000517 -0.069862 6.109056 0.252928 -0.341047 11 H -0.054157 0.000320 0.010980 0.252928 0.560621 -0.140333 12 C 0.125175 -0.048874 -0.061086 -0.341047 -0.140333 6.382497 13 H 0.009463 -0.018009 0.006347 -0.015281 -0.001540 0.405845 14 H -0.024299 0.004122 -0.038356 -0.044454 -0.004801 0.410612 15 H 0.002842 0.003678 -0.003198 -0.019564 -0.021499 0.423791 16 O 0.049961 -0.009289 -0.007077 -0.011097 -0.019584 0.002947 17 O -0.025450 -0.006750 -0.001507 0.006902 0.001992 -0.000123 18 H 0.003359 -0.000492 0.000539 -0.000198 -0.000156 -0.000309 19 O 0.040107 -0.014522 -0.003056 -0.225800 0.012198 0.058226 20 O -0.046381 0.014563 0.000486 -0.061813 -0.001564 0.010101 13 14 15 16 17 18 1 H -0.000305 0.000928 0.000011 0.000764 0.003941 -0.001155 2 C 0.000413 0.002153 -0.000175 0.064357 0.025634 -0.010587 3 H 0.000497 -0.000056 -0.000009 0.008049 0.004681 0.000228 4 H 0.000219 -0.000126 0.000001 0.009922 -0.022775 -0.000074 5 C 0.000769 0.002095 0.000343 -0.091357 -0.126159 -0.001389 6 H -0.001189 0.001530 -0.000102 -0.039024 0.035077 0.024323 7 C 0.009463 -0.024299 0.002842 0.049961 -0.025450 0.003359 8 H -0.018009 0.004122 0.003678 -0.009289 -0.006750 -0.000492 9 H 0.006347 -0.038356 -0.003198 -0.007077 -0.001507 0.000539 10 C -0.015281 -0.044454 -0.019564 -0.011097 0.006902 -0.000198 11 H -0.001540 -0.004801 -0.021499 -0.019584 0.001992 -0.000156 12 C 0.405845 0.410612 0.423791 0.002947 -0.000123 -0.000309 13 H 0.357035 -0.010163 -0.004347 -0.000397 0.000046 0.000047 14 H -0.010163 0.410291 -0.011200 0.000903 0.000062 -0.000039 15 H -0.004347 -0.011200 0.379996 -0.000564 -0.000071 -0.000064 16 O -0.000397 0.000903 -0.000564 8.643767 -0.136322 0.021997 17 O 0.000046 0.000062 -0.000071 -0.136322 8.384514 0.193262 18 H 0.000047 -0.000039 -0.000064 0.021997 0.193262 0.580807 19 O -0.002569 0.018235 -0.009950 -0.004484 0.001241 -0.000586 20 O -0.001118 0.020205 0.002504 -0.000349 -0.000107 0.000008 19 20 1 H -0.001578 -0.001409 2 C 0.001279 -0.002554 3 H 0.001193 0.000223 4 H 0.000740 -0.000414 5 C 0.039325 -0.001492 6 H -0.019018 0.012216 7 C 0.040107 -0.046381 8 H -0.014522 0.014563 9 H -0.003056 0.000486 10 C -0.225800 -0.061813 11 H 0.012198 -0.001564 12 C 0.058226 0.010101 13 H -0.002569 -0.001118 14 H 0.018235 0.020205 15 H -0.009950 0.002504 16 O -0.004484 -0.000349 17 O 0.001241 -0.000107 18 H -0.000586 0.000008 19 O 8.617014 -0.241020 20 O -0.241020 8.676320 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000088 0.000381 0.001193 0.000259 0.000899 -0.001391 2 C 0.000381 -0.001852 -0.001173 0.000210 0.000084 0.002192 3 H 0.001193 -0.001173 -0.000171 -0.000314 0.001270 -0.000133 4 H 0.000259 0.000210 -0.000314 0.000205 0.000692 -0.000106 5 C 0.000899 0.000084 0.001270 0.000692 0.011674 -0.008481 6 H -0.001391 0.002192 -0.000133 -0.000106 -0.008481 0.001958 7 C 0.000347 0.001742 0.001649 -0.000813 0.004563 0.002278 8 H -0.002961 -0.000715 -0.003543 -0.000070 -0.024817 0.007060 9 H 0.002502 -0.000554 0.001110 -0.000062 0.009459 -0.002975 10 C -0.001225 -0.000007 -0.000128 0.000181 -0.000401 0.001644 11 H -0.000084 0.000095 0.000064 -0.000014 0.001644 -0.000407 12 C -0.000271 -0.000163 0.000063 0.000045 0.001861 -0.000119 13 H 0.000004 0.000065 0.000039 -0.000008 0.000809 -0.000105 14 H -0.000081 0.000000 -0.000026 0.000004 -0.000830 0.000161 15 H 0.000007 -0.000023 -0.000009 0.000005 -0.000099 0.000028 16 O 0.000082 -0.000536 0.000411 0.000221 0.003101 -0.001671 17 O 0.000090 -0.000196 -0.000092 -0.000084 -0.000279 0.000443 18 H 0.000001 0.000078 0.000020 -0.000005 0.000238 -0.000193 19 O 0.000574 0.000488 0.000105 0.000107 0.005248 -0.008695 20 O -0.000059 -0.000483 -0.000205 -0.000118 -0.002193 0.006159 7 8 9 10 11 12 1 H 0.000347 -0.002961 0.002502 -0.001225 -0.000084 -0.000271 2 C 0.001742 -0.000715 -0.000554 -0.000007 0.000095 -0.000163 3 H 0.001649 -0.003543 0.001110 -0.000128 0.000064 0.000063 4 H -0.000813 -0.000070 -0.000062 0.000181 -0.000014 0.000045 5 C 0.004563 -0.024817 0.009459 -0.000401 0.001644 0.001861 6 H 0.002278 0.007060 -0.002975 0.001644 -0.000407 -0.000119 7 C 0.038069 -0.046581 0.006954 0.001623 -0.000257 0.004289 8 H -0.046581 0.130452 -0.037715 -0.002397 -0.005925 -0.002626 9 H 0.006954 -0.037715 0.011278 -0.003526 0.001850 0.008913 10 C 0.001623 -0.002397 -0.003526 -0.048663 -0.002664 0.020466 11 H -0.000257 -0.005925 0.001850 -0.002664 0.002944 -0.001057 12 C 0.004289 -0.002626 0.008913 0.020466 -0.001057 -0.006509 13 H -0.002949 -0.010871 0.003264 0.003895 0.003256 0.000944 14 H 0.002255 0.004887 -0.001772 0.007052 -0.000951 -0.008358 15 H 0.001930 0.002940 -0.001144 -0.005732 -0.002348 0.001491 16 O 0.000291 -0.006031 0.001834 -0.000689 0.000140 0.000263 17 O -0.000006 0.000168 -0.000245 0.000233 0.000171 0.000101 18 H -0.000111 -0.000069 0.000014 -0.000026 -0.000024 -0.000030 19 O 0.007972 -0.009592 0.004936 -0.001375 0.003211 -0.011660 20 O -0.011835 0.006016 -0.007767 0.025176 0.002463 -0.005162 13 14 15 16 17 18 1 H 0.000004 -0.000081 0.000007 0.000082 0.000090 0.000001 2 C 0.000065 0.000000 -0.000023 -0.000536 -0.000196 0.000078 3 H 0.000039 -0.000026 -0.000009 0.000411 -0.000092 0.000020 4 H -0.000008 0.000004 0.000005 0.000221 -0.000084 -0.000005 5 C 0.000809 -0.000830 -0.000099 0.003101 -0.000279 0.000238 6 H -0.000105 0.000161 0.000028 -0.001671 0.000443 -0.000193 7 C -0.002949 0.002255 0.001930 0.000291 -0.000006 -0.000111 8 H -0.010871 0.004887 0.002940 -0.006031 0.000168 -0.000069 9 H 0.003264 -0.001772 -0.001144 0.001834 -0.000245 0.000014 10 C 0.003895 0.007052 -0.005732 -0.000689 0.000233 -0.000026 11 H 0.003256 -0.000951 -0.002348 0.000140 0.000171 -0.000024 12 C 0.000944 -0.008358 0.001491 0.000263 0.000101 -0.000030 13 H 0.012461 -0.003420 -0.008826 0.000272 -0.000018 0.000003 14 H -0.003420 -0.000218 0.003197 -0.000126 0.000022 0.000000 15 H -0.008826 0.003197 0.008994 -0.000078 0.000005 -0.000005 16 O 0.000272 -0.000126 -0.000078 0.001630 0.000094 -0.000012 17 O -0.000018 0.000022 0.000005 0.000094 -0.000202 0.000074 18 H 0.000003 0.000000 -0.000005 -0.000012 0.000074 -0.000023 19 O -0.002844 0.000316 0.005456 0.002046 -0.000212 0.000090 20 O 0.003279 -0.005605 -0.005183 -0.001133 -0.000028 -0.000006 19 20 1 H 0.000574 -0.000059 2 C 0.000488 -0.000483 3 H 0.000105 -0.000205 4 H 0.000107 -0.000118 5 C 0.005248 -0.002193 6 H -0.008695 0.006159 7 C 0.007972 -0.011835 8 H -0.009592 0.006016 9 H 0.004936 -0.007767 10 C -0.001375 0.025176 11 H 0.003211 0.002463 12 C -0.011660 -0.005162 13 H -0.002844 0.003279 14 H 0.000316 -0.005605 15 H 0.005456 -0.005183 16 O 0.002046 -0.001133 17 O -0.000212 -0.000028 18 H 0.000090 -0.000006 19 O 0.452587 -0.159839 20 O -0.159839 0.865307 Mulliken charges and spin densities: 1 2 1 H 0.242653 0.000181 2 C -1.135044 -0.000367 3 H 0.248774 0.000130 4 H 0.302161 0.000334 5 C 0.567627 0.004442 6 H 0.287716 -0.002351 7 C -0.399082 0.011411 8 H 0.312144 -0.002390 9 H 0.298025 -0.003644 10 C 0.555268 -0.006564 11 H 0.392615 0.002109 12 C -1.190917 0.002481 13 H 0.274236 -0.000752 14 H 0.262358 -0.003492 15 H 0.257577 0.000604 16 O -0.483123 0.000109 17 O -0.338088 0.000039 18 H 0.190481 0.000016 19 O -0.266972 0.288920 20 O -0.378408 0.708783 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.341456 0.000278 5 C 0.855342 0.002091 7 C 0.211088 0.005378 10 C 0.947883 -0.004455 12 C -0.396746 -0.001158 16 O -0.483123 0.000109 17 O -0.147607 0.000055 19 O -0.266972 0.288920 20 O -0.378408 0.708783 Electronic spatial extent (au): = 1527.0319 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2257 Y= -0.4776 Z= -1.3929 Tot= 1.4897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.5014 YY= -50.6707 ZZ= -55.8554 XY= 2.1352 XZ= 7.8919 YZ= -3.0638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8256 YY= 5.0052 ZZ= -0.1796 XY= 2.1352 XZ= 7.8919 YZ= -3.0638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.0895 YYY= -16.6077 ZZZ= 2.5298 XYY= 8.0346 XXY= -5.8269 XXZ= -1.6211 XZZ= 8.6839 YZZ= -5.6969 YYZ= 8.6385 XYZ= -5.9638 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1310.6837 YYYY= -311.1040 ZZZZ= -297.6298 XXXY= -1.5080 XXXZ= 19.7159 YYYX= -42.4472 YYYZ= -10.2721 ZZZX= 2.7808 ZZZY= -4.9261 XXYY= -249.4521 XXZZ= -268.8529 YYZZ= -103.0776 XXYZ= -18.5122 YYXZ= 13.5889 ZZXY= -8.9564 N-N= 4.924998170465D+02 E-N=-2.151834107624D+03 KE= 4.946861392477D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00464 -0.00166 -0.00155 2 C(13) 0.00008 0.08898 0.03175 0.02968 3 H(1) 0.00004 0.18364 0.06553 0.06126 4 H(1) 0.00005 0.23334 0.08326 0.07783 5 C(13) -0.00050 -0.55886 -0.19942 -0.18642 6 H(1) 0.00000 0.01641 0.00585 0.00547 7 C(13) 0.00291 3.27295 1.16787 1.09174 8 H(1) -0.00040 -1.79651 -0.64104 -0.59925 9 H(1) -0.00013 -0.57947 -0.20677 -0.19329 10 C(13) -0.00950 -10.68498 -3.81267 -3.56413 11 H(1) -0.00036 -1.62790 -0.58088 -0.54301 12 C(13) 0.00376 4.22711 1.50834 1.41001 13 H(1) -0.00041 -1.85167 -0.66072 -0.61765 14 H(1) -0.00004 -0.17919 -0.06394 -0.05977 15 H(1) -0.00025 -1.10065 -0.39274 -0.36714 16 O(17) -0.00007 0.04240 0.01513 0.01414 17 O(17) -0.00005 0.02812 0.01003 0.00938 18 H(1) 0.00000 0.00308 0.00110 0.00103 19 O(17) 0.04067 -24.65684 -8.79817 -8.22464 20 O(17) 0.03860 -23.40171 -8.35031 -7.80597 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001773 -0.000428 -0.001345 2 Atom 0.002202 -0.001200 -0.001002 3 Atom 0.001081 -0.000841 -0.000240 4 Atom 0.001801 -0.000869 -0.000932 5 Atom 0.005683 -0.003321 -0.002361 6 Atom 0.011358 -0.005035 -0.006323 7 Atom -0.003154 0.005452 -0.002298 8 Atom -0.001338 -0.002751 0.004088 9 Atom -0.001841 -0.002498 0.004339 10 Atom -0.005566 -0.006710 0.012276 11 Atom -0.003423 -0.001119 0.004542 12 Atom 0.000803 -0.010336 0.009533 13 Atom -0.002854 -0.002983 0.005837 14 Atom -0.005146 -0.005482 0.010628 15 Atom -0.001185 -0.002205 0.003389 16 Atom 0.002718 -0.001378 -0.001340 17 Atom 0.001895 -0.000833 -0.001062 18 Atom 0.001796 -0.000545 -0.001250 19 Atom 1.202248 -0.553009 -0.649240 20 Atom 2.267898 -0.970828 -1.297070 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002073 -0.001164 -0.000635 2 Atom 0.001269 -0.001343 -0.000346 3 Atom 0.000727 -0.001375 -0.000458 4 Atom 0.000614 -0.000580 -0.000119 5 Atom 0.000891 -0.003917 -0.000286 6 Atom 0.001309 -0.000815 0.000219 7 Atom 0.011465 -0.011133 -0.006869 8 Atom 0.000573 -0.003911 -0.000452 9 Atom 0.003755 -0.008967 -0.006409 10 Atom -0.001505 -0.005881 0.003957 11 Atom -0.004645 -0.006777 0.010310 12 Atom -0.006700 0.014313 -0.001740 13 Atom -0.000329 0.000465 0.001728 14 Atom -0.001384 0.006364 -0.000736 15 Atom 0.003585 0.005627 0.004993 16 Atom -0.001326 -0.001991 0.000535 17 Atom -0.000824 -0.000694 0.000200 18 Atom -0.001451 -0.000207 0.000117 19 Atom 0.791446 0.458440 0.181278 20 Atom 1.456181 0.883361 0.325692 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.935 -0.334 -0.312 0.4821 -0.3753 0.7917 1 H(1) Bbb -0.0016 -0.874 -0.312 -0.291 -0.2897 0.7845 0.5483 Bcc 0.0034 1.809 0.645 0.603 0.8268 0.4937 -0.2695 Baa -0.0017 -0.223 -0.080 -0.074 -0.4082 0.8207 -0.3998 2 C(13) Bbb -0.0014 -0.192 -0.068 -0.064 0.1460 0.4910 0.8588 Bcc 0.0031 0.415 0.148 0.138 0.9011 0.2922 -0.3203 Baa -0.0011 -0.589 -0.210 -0.197 0.5275 0.0199 0.8493 3 H(1) Bbb -0.0011 -0.579 -0.207 -0.193 -0.2419 0.9619 0.1276 Bcc 0.0022 1.168 0.417 0.390 0.8144 0.2728 -0.5122 Baa -0.0011 -0.561 -0.200 -0.187 0.2207 -0.1087 0.9693 4 H(1) Bbb -0.0010 -0.535 -0.191 -0.178 -0.1816 0.9718 0.1504 Bcc 0.0021 1.096 0.391 0.365 0.9583 0.2092 -0.1947 Baa -0.0040 -0.532 -0.190 -0.177 0.3832 -0.1246 0.9152 5 C(13) Bbb -0.0034 -0.455 -0.163 -0.152 -0.0330 0.9884 0.1483 Bcc 0.0074 0.987 0.352 0.329 0.9231 0.0870 -0.3746 Baa -0.0064 -3.426 -1.222 -1.143 0.0603 -0.2109 0.9756 6 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 -0.0669 0.9744 0.2148 Bcc 0.0115 6.135 2.189 2.046 0.9959 0.0782 -0.0446 Baa -0.0148 -1.986 -0.709 -0.663 0.7875 -0.2556 0.5607 7 C(13) Bbb -0.0053 -0.708 -0.253 -0.236 -0.2511 0.6979 0.6708 Bcc 0.0201 2.694 0.961 0.899 0.5628 0.6691 -0.4854 Baa -0.0035 -1.872 -0.668 -0.625 0.8295 -0.3857 0.4041 8 H(1) Bbb -0.0027 -1.428 -0.509 -0.476 0.3103 0.9196 0.2408 Bcc 0.0062 3.300 1.178 1.101 -0.4645 -0.0744 0.8825 Baa -0.0084 -4.472 -1.596 -1.492 0.7443 0.2140 0.6326 9 H(1) Bbb -0.0057 -3.022 -1.078 -1.008 -0.4190 0.8873 0.1929 Bcc 0.0140 7.494 2.674 2.500 -0.5200 -0.4086 0.7501 Baa -0.0077 -1.040 -0.371 -0.347 0.6005 0.7994 0.0184 10 C(13) Bbb -0.0071 -0.955 -0.341 -0.319 0.7473 -0.5693 0.3428 Bcc 0.0149 1.995 0.712 0.665 -0.2845 0.1921 0.9392 Baa -0.0090 -4.829 -1.723 -1.611 -0.1644 0.7447 -0.6469 11 H(1) Bbb -0.0068 -3.650 -1.302 -1.218 0.9055 0.3740 0.2004 Bcc 0.0159 8.479 3.025 2.828 -0.3911 0.5528 0.7358 Baa -0.0149 -1.997 -0.713 -0.666 0.5878 0.7549 -0.2908 12 C(13) Bbb -0.0062 -0.831 -0.296 -0.277 -0.5365 0.6328 0.5584 Bcc 0.0211 2.828 1.009 0.943 0.6055 -0.1722 0.7770 Baa -0.0036 -1.896 -0.677 -0.633 0.5132 0.8392 -0.1798 13 H(1) Bbb -0.0026 -1.401 -0.500 -0.467 0.8571 -0.5119 0.0574 Bcc 0.0062 3.298 1.177 1.100 0.0439 0.1836 0.9820 Baa -0.0079 -4.202 -1.500 -1.402 0.8657 0.4141 -0.2813 14 H(1) Bbb -0.0051 -2.706 -0.966 -0.903 -0.3716 0.9081 0.1932 Bcc 0.0129 6.909 2.465 2.304 0.3354 -0.0627 0.9400 Baa -0.0053 -2.840 -1.013 -0.947 -0.5788 0.8104 -0.0906 15 H(1) Bbb -0.0049 -2.611 -0.932 -0.871 -0.6403 -0.3828 0.6659 Bcc 0.0102 5.451 1.945 1.818 0.5050 0.4434 0.7405 Baa -0.0022 0.156 0.056 0.052 0.3816 0.0144 0.9242 16 O(17) Bbb -0.0018 0.128 0.046 0.043 0.2357 0.9653 -0.1123 Bcc 0.0039 -0.283 -0.101 -0.095 0.8938 -0.2607 -0.3650 Baa -0.0012 0.088 0.031 0.029 0.1922 -0.0969 0.9766 17 O(17) Bbb -0.0011 0.077 0.027 0.026 0.2770 0.9600 0.0407 Bcc 0.0023 -0.165 -0.059 -0.055 0.9415 -0.2627 -0.2113 Baa -0.0013 -0.679 -0.242 -0.227 -0.1324 -0.4089 0.9029 18 H(1) Bbb -0.0012 -0.657 -0.234 -0.219 0.4147 0.8045 0.4252 Bcc 0.0025 1.336 0.477 0.446 0.9003 -0.4307 -0.0631 Baa -0.8574 62.040 22.137 20.694 -0.3496 0.9358 -0.0451 19 O(17) Bbb -0.7564 54.733 19.530 18.257 -0.2150 -0.0333 0.9760 Bcc 1.6138 -116.773 -41.667 -38.951 0.9119 0.3509 0.2128 Baa -1.5337 110.979 39.600 37.019 -0.4044 0.8481 0.3424 20 O(17) Bbb -1.4974 108.349 38.662 36.141 -0.0606 -0.3984 0.9152 Bcc 3.0311 -219.328 -78.262 -73.160 0.9126 0.3494 0.2125 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001095472 -0.003764040 -0.001310480 2 6 -0.000873965 -0.000414692 0.000057326 3 1 -0.001077437 -0.000763894 0.003679434 4 1 -0.003573875 0.000334290 -0.001525143 5 6 0.001170918 -0.004687836 -0.002494130 6 1 0.000322794 0.000460268 -0.003127229 7 6 0.000227607 -0.000368135 0.000644941 8 1 -0.000640843 -0.000133074 0.003576097 9 1 0.001245324 -0.003199880 -0.000451602 10 6 -0.001473461 0.001757018 0.005564191 11 1 -0.001055672 0.003099176 -0.000265812 12 6 0.001105984 -0.000087959 0.000223046 13 1 -0.000347994 0.000635868 0.003953631 14 1 0.002121997 -0.003054576 -0.000015198 15 1 0.003001912 0.002709618 -0.000749962 16 8 0.009953982 0.003847482 0.011173674 17 8 -0.017596085 -0.005353622 -0.003562736 18 1 0.003612569 0.009850317 -0.005897395 19 8 -0.005889070 0.016959175 -0.002244241 20 8 0.008669844 -0.017825505 -0.007228412 ------------------------------------------------------------------- Cartesian Forces: Max 0.017825505 RMS 0.005348298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021037827 RMS 0.003902527 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00327 0.00394 0.00430 0.00468 0.00552 Eigenvalues --- 0.00574 0.01133 0.03334 0.03794 0.04184 Eigenvalues --- 0.04624 0.04801 0.04953 0.05629 0.05637 Eigenvalues --- 0.05702 0.05776 0.07537 0.07888 0.08715 Eigenvalues --- 0.12478 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16419 0.17282 Eigenvalues --- 0.19515 0.19821 0.21990 0.25000 0.25000 Eigenvalues --- 0.29133 0.29597 0.29850 0.30127 0.33927 Eigenvalues --- 0.33928 0.34058 0.34062 0.34075 0.34132 Eigenvalues --- 0.34159 0.34250 0.34297 0.34407 0.34419 Eigenvalues --- 0.37448 0.39276 0.52412 0.61243 RFO step: Lambda=-3.63301428D-03 EMin= 3.27202275D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03314890 RMS(Int)= 0.00066075 Iteration 2 RMS(Cart)= 0.00061223 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07225 -0.00410 0.00000 -0.01191 -0.01191 2.06034 R2 2.07203 -0.00386 0.00000 -0.01120 -0.01120 2.06083 R3 2.06648 -0.00388 0.00000 -0.01116 -0.01116 2.05532 R4 2.88264 -0.00643 0.00000 -0.02129 -0.02129 2.86135 R5 2.07451 -0.00316 0.00000 -0.00921 -0.00921 2.06530 R6 2.89727 -0.00746 0.00000 -0.02531 -0.02531 2.87196 R7 2.72549 -0.00934 0.00000 -0.02356 -0.02356 2.70193 R8 2.07454 -0.00363 0.00000 -0.01057 -0.01057 2.06397 R9 2.07108 -0.00345 0.00000 -0.01001 -0.01001 2.06106 R10 2.88774 -0.00729 0.00000 -0.02432 -0.02432 2.86342 R11 2.06629 -0.00324 0.00000 -0.00931 -0.00931 2.05698 R12 2.87712 -0.00676 0.00000 -0.02217 -0.02217 2.85495 R13 2.80533 -0.00988 0.00000 -0.02871 -0.02871 2.77662 R14 2.07062 -0.00398 0.00000 -0.01154 -0.01154 2.05908 R15 2.06833 -0.00364 0.00000 -0.01052 -0.01052 2.05781 R16 2.06911 -0.00408 0.00000 -0.01180 -0.01180 2.05731 R17 2.75175 -0.01744 0.00000 -0.04614 -0.04614 2.70562 R18 1.84207 -0.01202 0.00000 -0.02278 -0.02278 1.81929 R19 2.49970 -0.02104 0.00000 -0.03415 -0.03415 2.46555 A1 1.89636 0.00055 0.00000 0.00243 0.00242 1.89877 A2 1.89018 0.00045 0.00000 0.00306 0.00306 1.89324 A3 1.92337 -0.00055 0.00000 -0.00368 -0.00369 1.91968 A4 1.89427 0.00058 0.00000 0.00415 0.00414 1.89842 A5 1.93255 -0.00071 0.00000 -0.00450 -0.00451 1.92804 A6 1.92616 -0.00026 0.00000 -0.00112 -0.00112 1.92504 A7 1.92327 0.00028 0.00000 0.00169 0.00167 1.92494 A8 1.96454 -0.00093 0.00000 -0.00636 -0.00637 1.95817 A9 1.94513 0.00028 0.00000 0.00119 0.00118 1.94631 A10 1.92100 0.00016 0.00000 -0.00055 -0.00055 1.92045 A11 1.88443 0.00001 0.00000 0.00434 0.00434 1.88877 A12 1.82171 0.00022 0.00000 0.00001 0.00001 1.82172 A13 1.89990 0.00055 0.00000 0.00274 0.00274 1.90264 A14 1.89387 0.00048 0.00000 0.00121 0.00120 1.89507 A15 2.00988 -0.00171 0.00000 -0.00885 -0.00886 2.00102 A16 1.87040 -0.00012 0.00000 0.00377 0.00376 1.87416 A17 1.88621 0.00045 0.00000 0.00154 0.00154 1.88775 A18 1.89886 0.00043 0.00000 0.00044 0.00043 1.89929 A19 1.93082 0.00035 0.00000 0.00241 0.00243 1.93325 A20 1.98939 -0.00111 0.00000 -0.00869 -0.00871 1.98068 A21 1.92239 -0.00012 0.00000 -0.00383 -0.00386 1.91853 A22 1.93746 0.00037 0.00000 0.00410 0.00409 1.94155 A23 1.75826 0.00017 0.00000 0.00791 0.00791 1.76617 A24 1.91175 0.00050 0.00000 0.00003 -0.00002 1.91173 A25 1.91298 -0.00047 0.00000 -0.00285 -0.00286 1.91012 A26 1.93439 -0.00088 0.00000 -0.00592 -0.00593 1.92845 A27 1.93245 -0.00038 0.00000 -0.00185 -0.00185 1.93060 A28 1.89587 0.00057 0.00000 0.00253 0.00251 1.89839 A29 1.88960 0.00056 0.00000 0.00448 0.00448 1.89408 A30 1.89760 0.00066 0.00000 0.00398 0.00398 1.90158 A31 1.88423 -0.00246 0.00000 -0.00970 -0.00970 1.87453 A32 1.75091 -0.00070 0.00000 -0.00427 -0.00427 1.74664 A33 1.96603 -0.00398 0.00000 -0.01569 -0.01569 1.95034 D1 -1.01565 0.00013 0.00000 0.00024 0.00025 -1.01540 D2 1.13592 -0.00011 0.00000 -0.00376 -0.00375 1.13217 D3 -3.10738 -0.00026 0.00000 -0.00710 -0.00710 -3.11448 D4 -3.11423 0.00026 0.00000 0.00252 0.00252 -3.11170 D5 -0.96266 0.00002 0.00000 -0.00148 -0.00148 -0.96414 D6 1.07722 -0.00012 0.00000 -0.00482 -0.00482 1.07240 D7 1.07116 0.00017 0.00000 0.00099 0.00099 1.07215 D8 -3.06046 -0.00007 0.00000 -0.00301 -0.00301 -3.06347 D9 -1.02057 -0.00021 0.00000 -0.00635 -0.00635 -1.02693 D10 1.09732 0.00026 0.00000 0.00445 0.00445 1.10177 D11 -0.93269 -0.00017 0.00000 -0.00218 -0.00218 -0.93487 D12 -3.06521 0.00008 0.00000 0.00244 0.00243 -3.06278 D13 -3.03303 0.00008 0.00000 0.00170 0.00171 -3.03132 D14 1.22014 -0.00034 0.00000 -0.00492 -0.00492 1.21522 D15 -0.91238 -0.00009 0.00000 -0.00031 -0.00031 -0.91268 D16 -1.01476 0.00029 0.00000 0.00649 0.00649 -1.00826 D17 -3.04477 -0.00014 0.00000 -0.00013 -0.00014 -3.04490 D18 1.10590 0.00011 0.00000 0.00448 0.00448 1.11037 D19 1.16512 0.00052 0.00000 0.00883 0.00884 1.17396 D20 -0.94943 -0.00001 0.00000 0.00317 0.00317 -0.94626 D21 -2.99313 -0.00031 0.00000 0.00182 0.00182 -2.99131 D22 -0.88380 -0.00022 0.00000 -0.00947 -0.00946 -0.89326 D23 -3.08161 -0.00014 0.00000 -0.01013 -0.01012 -3.09172 D24 1.04478 0.00010 0.00000 -0.00080 -0.00081 1.04397 D25 1.24425 -0.00032 0.00000 -0.01074 -0.01074 1.23351 D26 -0.95356 -0.00024 0.00000 -0.01141 -0.01139 -0.96495 D27 -3.11035 0.00000 0.00000 -0.00208 -0.00209 -3.11244 D28 -3.01364 0.00001 0.00000 -0.00523 -0.00523 -3.01887 D29 1.07174 0.00009 0.00000 -0.00589 -0.00588 1.06586 D30 -1.08505 0.00033 0.00000 0.00343 0.00342 -1.08164 D31 1.09404 0.00006 0.00000 0.00195 0.00194 1.09598 D32 -0.99838 0.00020 0.00000 0.00437 0.00436 -0.99402 D33 -3.10572 0.00021 0.00000 0.00453 0.00452 -3.10120 D34 -1.10028 0.00015 0.00000 0.00220 0.00221 -1.09807 D35 3.09049 0.00030 0.00000 0.00463 0.00463 3.09512 D36 0.98315 0.00031 0.00000 0.00479 0.00479 0.98794 D37 -3.02660 -0.00052 0.00000 -0.00937 -0.00937 -3.03597 D38 1.16416 -0.00037 0.00000 -0.00695 -0.00695 1.15721 D39 -0.94318 -0.00036 0.00000 -0.00679 -0.00679 -0.94997 D40 1.07880 -0.00063 0.00000 -0.01709 -0.01710 1.06170 D41 3.11808 -0.00019 0.00000 -0.01186 -0.01187 3.10621 D42 -1.12252 0.00051 0.00000 -0.00330 -0.00329 -1.12580 D43 1.96314 -0.00083 0.00000 -0.09099 -0.09099 1.87215 Item Value Threshold Converged? Maximum Force 0.021038 0.000450 NO RMS Force 0.003903 0.000300 NO Maximum Displacement 0.136827 0.001800 NO RMS Displacement 0.033087 0.001200 NO Predicted change in Energy=-1.851409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.612110 2.498846 0.148549 2 6 0 2.033127 1.566106 -0.227567 3 1 0 2.203586 1.664928 -1.300165 4 1 0 2.988102 1.395922 0.264367 5 6 0 1.085293 0.419488 0.054511 6 1 0 0.892697 0.342166 1.127533 7 6 0 -0.225925 0.559374 -0.701042 8 1 0 -0.024200 0.521916 -1.773802 9 1 0 -0.649536 1.540530 -0.483234 10 6 0 -1.258175 -0.501588 -0.377272 11 1 0 -0.828346 -1.497776 -0.465026 12 6 0 -2.524433 -0.378065 -1.191994 13 1 0 -2.291762 -0.517586 -2.247298 14 1 0 -2.969080 0.606956 -1.058483 15 1 0 -3.247322 -1.135649 -0.894118 16 8 0 1.622341 -0.827321 -0.394242 17 8 0 2.758614 -1.123762 0.424855 18 1 0 2.398165 -1.837594 0.960922 19 8 0 -1.588568 -0.458527 1.053778 20 8 0 -2.092033 0.694514 1.399168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090286 0.000000 3 H 1.773143 1.090545 0.000000 4 H 1.767261 1.087630 1.770760 0.000000 5 C 2.147116 1.514162 2.153334 2.148987 0.000000 6 H 2.475325 2.152883 3.059714 2.499236 1.092909 7 C 2.803877 2.518134 2.735639 3.458583 1.519776 8 H 3.206430 2.777367 2.548302 3.740586 2.141073 9 H 2.536250 2.694940 2.970380 3.716481 2.134370 10 C 4.185406 3.889786 4.186802 4.695009 2.554733 11 H 4.722848 4.199022 4.460131 4.844665 2.758231 12 C 5.213891 5.047897 5.151668 5.971269 3.901280 13 H 5.484447 5.208238 5.086117 6.151986 4.192962 14 H 5.101321 5.160666 5.285281 6.153083 4.208544 15 H 6.157173 5.968828 6.141702 6.828722 4.699989 16 O 3.370180 2.434135 2.714746 2.691073 1.429802 17 O 3.809738 2.861358 3.325740 2.535198 2.306247 18 H 4.481356 3.623663 4.173493 3.359887 2.763989 19 O 4.450824 4.342541 4.942727 5.000806 2.986466 20 O 4.305849 4.519169 5.165312 5.252383 3.461090 6 7 8 9 10 6 H 0.000000 7 C 2.154572 0.000000 8 H 3.048074 1.092204 0.000000 9 H 2.531626 1.090666 1.759030 0.000000 10 C 2.757282 1.515258 2.126158 2.133521 0.000000 11 H 2.980541 2.156498 2.537460 3.043617 1.088506 12 C 4.192340 2.530408 2.720226 2.774632 1.510774 13 H 4.719050 2.796146 2.539015 3.169332 2.136716 14 H 4.445459 2.766755 3.031705 2.565688 2.149445 15 H 4.838467 3.469758 3.729595 3.752232 2.150783 16 O 2.053261 2.330909 2.536675 3.282691 2.898924 17 O 2.474742 3.606669 3.909783 4.420244 4.143078 18 H 2.654346 3.923446 4.349007 4.773447 4.116370 19 O 2.608299 2.443832 3.376940 2.690802 1.469325 20 O 3.017706 2.812740 3.791235 2.517931 2.298199 11 12 13 14 15 11 H 0.000000 12 C 2.158459 0.000000 13 H 2.505764 1.089618 0.000000 14 H 3.060201 1.088946 1.771055 0.000000 15 H 2.483284 1.088684 1.768104 1.772316 0.000000 16 O 2.541730 4.246642 4.341653 4.855875 4.904952 17 O 3.714574 5.575019 5.745793 6.164589 6.149072 18 H 3.543894 5.567517 5.833568 6.233871 5.983763 19 O 1.991166 2.434298 3.375658 2.739108 2.646555 20 O 3.142970 2.837519 3.847829 2.610924 3.153307 16 17 18 19 20 16 O 0.000000 17 O 1.431752 0.000000 18 H 1.859846 0.962729 0.000000 19 O 3.541569 4.442530 4.219538 0.000000 20 O 4.396462 5.271071 5.173540 1.304713 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.611559 2.497066 0.172054 2 6 0 2.030559 1.566512 -0.211656 3 1 0 2.199659 1.673120 -1.283724 4 1 0 2.985957 1.391128 0.277625 5 6 0 1.081301 0.419308 0.063154 6 1 0 0.890099 0.334232 1.135839 7 6 0 -0.230759 0.566939 -0.689457 8 1 0 -0.030611 0.537221 -1.762754 9 1 0 -0.652500 1.547099 -0.463683 10 6 0 -1.264238 -0.494792 -0.372192 11 1 0 -0.836120 -1.490972 -0.468038 12 6 0 -2.531448 -0.363151 -1.184158 13 1 0 -2.300491 -0.495108 -2.240810 14 1 0 -2.974338 0.621541 -1.042620 15 1 0 -3.255120 -1.121807 -0.890949 16 8 0 1.615729 -0.824942 -0.395714 17 8 0 2.752685 -1.129324 0.419513 18 1 0 2.391859 -1.846592 0.950718 19 8 0 -1.592540 -0.461960 1.059610 20 8 0 -2.093680 0.689249 1.414366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5634326 0.8755551 0.8603544 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 498.2825831007 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 = 498.2709462252 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004576 -0.001651 0.000948 Ang= -0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866615753 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000133345 0.000049346 -0.000083782 2 6 0.000514722 0.000544837 0.000620819 3 1 -0.000037233 0.000003412 0.000003787 4 1 0.000108741 0.000361297 -0.000101511 5 6 -0.000679363 -0.001831843 -0.003453267 6 1 -0.000052584 0.000137012 0.000403908 7 6 0.000091413 0.001040868 -0.000114538 8 1 0.000176061 0.000090303 0.000113231 9 1 -0.000214552 -0.000209568 -0.000390752 10 6 -0.000442471 -0.000983212 0.002791486 11 1 0.000190595 -0.000026340 -0.000882599 12 6 -0.000490441 -0.000654620 -0.000721839 13 1 -0.000198922 0.000039616 0.000053552 14 1 0.000016179 -0.000036041 -0.000090589 15 1 -0.000293101 0.000055011 -0.000260188 16 8 0.004694817 0.002452621 0.004139633 17 8 -0.004854312 -0.002353773 -0.002810580 18 1 0.002098406 0.000068374 0.000923847 19 8 -0.001921452 0.005217392 -0.001134513 20 8 0.001160150 -0.003964694 0.000993894 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217392 RMS 0.001670019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005530019 RMS 0.001086951 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.82D-03 DEPred=-1.85D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D-01 4.1632D-01 Trust test= 9.82D-01 RLast= 1.39D-01 DXMaxT set to 4.16D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00394 0.00430 0.00468 0.00558 Eigenvalues --- 0.00575 0.01132 0.03387 0.03874 0.04211 Eigenvalues --- 0.04663 0.04826 0.05005 0.05670 0.05672 Eigenvalues --- 0.05731 0.05807 0.07485 0.07822 0.08624 Eigenvalues --- 0.12412 0.15696 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.16342 0.17141 Eigenvalues --- 0.19445 0.19759 0.22048 0.24006 0.25042 Eigenvalues --- 0.29283 0.29716 0.30005 0.31269 0.33906 Eigenvalues --- 0.33941 0.34061 0.34073 0.34118 0.34151 Eigenvalues --- 0.34227 0.34284 0.34378 0.34411 0.35634 Eigenvalues --- 0.37351 0.40131 0.52387 0.58211 RFO step: Lambda=-4.96642562D-04 EMin= 3.27231982D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01346587 RMS(Int)= 0.00014267 Iteration 2 RMS(Cart)= 0.00015282 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06034 -0.00004 0.00019 -0.00194 -0.00174 2.05860 R2 2.06083 -0.00001 0.00018 -0.00174 -0.00156 2.05927 R3 2.05532 -0.00001 0.00018 -0.00173 -0.00155 2.05377 R4 2.86135 0.00109 0.00035 0.00034 0.00068 2.86204 R5 2.06530 0.00040 0.00015 -0.00026 -0.00012 2.06518 R6 2.87196 0.00154 0.00041 0.00130 0.00171 2.87367 R7 2.70193 -0.00013 0.00038 -0.00392 -0.00354 2.69839 R8 2.06397 -0.00008 0.00017 -0.00186 -0.00168 2.06228 R9 2.06106 -0.00018 0.00016 -0.00206 -0.00190 2.05916 R10 2.86342 0.00175 0.00039 0.00209 0.00249 2.86591 R11 2.05698 0.00017 0.00015 -0.00094 -0.00079 2.05619 R12 2.85495 0.00131 0.00036 0.00088 0.00123 2.85618 R13 2.77662 0.00007 0.00047 -0.00419 -0.00373 2.77289 R14 2.05908 -0.00010 0.00019 -0.00205 -0.00187 2.05721 R15 2.05781 -0.00005 0.00017 -0.00176 -0.00159 2.05622 R16 2.05731 0.00009 0.00019 -0.00156 -0.00137 2.05594 R17 2.70562 -0.00279 0.00075 -0.01439 -0.01364 2.69198 R18 1.81929 -0.00032 0.00037 -0.00409 -0.00372 1.81558 R19 2.46555 -0.00369 0.00055 -0.01114 -0.01059 2.45496 A1 1.89877 -0.00008 -0.00004 -0.00092 -0.00096 1.89781 A2 1.89324 -0.00029 -0.00005 -0.00083 -0.00088 1.89236 A3 1.91968 0.00014 0.00006 0.00011 0.00017 1.91985 A4 1.89842 -0.00017 -0.00007 -0.00009 -0.00016 1.89826 A5 1.92804 -0.00017 0.00007 -0.00198 -0.00191 1.92613 A6 1.92504 0.00056 0.00002 0.00366 0.00368 1.92872 A7 1.92494 0.00000 -0.00003 -0.00466 -0.00469 1.92025 A8 1.95817 -0.00025 0.00010 -0.00038 -0.00031 1.95787 A9 1.94631 -0.00014 -0.00002 0.00263 0.00259 1.94890 A10 1.92045 -0.00023 0.00001 -0.00438 -0.00438 1.91607 A11 1.88877 -0.00025 -0.00007 -0.00207 -0.00213 1.88664 A12 1.82172 0.00091 0.00000 0.00940 0.00939 1.83111 A13 1.90264 -0.00051 -0.00004 -0.00308 -0.00312 1.89952 A14 1.89507 0.00001 -0.00002 0.00278 0.00276 1.89783 A15 2.00102 0.00105 0.00014 0.00414 0.00428 2.00530 A16 1.87416 0.00007 -0.00006 -0.00195 -0.00201 1.87216 A17 1.88775 -0.00017 -0.00002 -0.00073 -0.00075 1.88700 A18 1.89929 -0.00050 -0.00001 -0.00156 -0.00158 1.89772 A19 1.93325 -0.00041 -0.00004 -0.00742 -0.00749 1.92576 A20 1.98068 0.00008 0.00014 -0.00016 -0.00006 1.98062 A21 1.91853 0.00059 0.00006 0.00739 0.00744 1.92598 A22 1.94155 -0.00020 -0.00007 -0.00655 -0.00665 1.93490 A23 1.76617 0.00011 -0.00013 0.00394 0.00384 1.77001 A24 1.91173 -0.00015 0.00000 0.00361 0.00359 1.91532 A25 1.91012 0.00016 0.00005 0.00032 0.00036 1.91048 A26 1.92845 -0.00006 0.00010 -0.00149 -0.00139 1.92706 A27 1.93060 0.00053 0.00003 0.00337 0.00339 1.93399 A28 1.89839 -0.00013 -0.00004 -0.00119 -0.00123 1.89716 A29 1.89408 -0.00030 -0.00007 -0.00080 -0.00088 1.89320 A30 1.90158 -0.00020 -0.00006 -0.00027 -0.00033 1.90125 A31 1.87453 0.00553 0.00016 0.02022 0.02038 1.89491 A32 1.74664 0.00413 0.00007 0.02466 0.02473 1.77137 A33 1.95034 0.00519 0.00025 0.01799 0.01824 1.96858 D1 -1.01540 -0.00005 0.00000 -0.00191 -0.00191 -1.01731 D2 1.13217 -0.00053 0.00006 -0.01121 -0.01114 1.12102 D3 -3.11448 0.00036 0.00012 0.00211 0.00222 -3.11226 D4 -3.11170 0.00006 -0.00004 0.00043 0.00038 -3.11132 D5 -0.96414 -0.00041 0.00002 -0.00887 -0.00885 -0.97299 D6 1.07240 0.00048 0.00008 0.00444 0.00452 1.07692 D7 1.07215 0.00002 -0.00002 -0.00056 -0.00057 1.07158 D8 -3.06347 -0.00045 0.00005 -0.00986 -0.00981 -3.07327 D9 -1.02693 0.00044 0.00010 0.00346 0.00356 -1.02337 D10 1.10177 0.00009 -0.00007 0.00297 0.00290 1.10467 D11 -0.93487 0.00028 0.00004 0.00544 0.00548 -0.92939 D12 -3.06278 0.00021 -0.00004 0.00255 0.00251 -3.06027 D13 -3.03132 -0.00026 -0.00003 -0.00647 -0.00649 -3.03782 D14 1.21522 -0.00006 0.00008 -0.00400 -0.00391 1.21131 D15 -0.91268 -0.00014 0.00000 -0.00689 -0.00689 -0.91957 D16 -1.00826 -0.00018 -0.00011 -0.00592 -0.00603 -1.01430 D17 -3.04490 0.00002 0.00000 -0.00345 -0.00345 -3.04835 D18 1.11037 -0.00006 -0.00007 -0.00634 -0.00643 1.10395 D19 1.17396 -0.00009 -0.00014 0.00138 0.00122 1.17517 D20 -0.94626 0.00017 -0.00005 0.00690 0.00685 -0.93941 D21 -2.99131 0.00009 -0.00003 0.00816 0.00814 -2.98317 D22 -0.89326 -0.00015 0.00015 -0.01389 -0.01373 -0.90699 D23 -3.09172 0.00039 0.00016 0.00104 0.00120 -3.09052 D24 1.04397 0.00008 0.00001 -0.00912 -0.00912 1.03485 D25 1.23351 -0.00023 0.00017 -0.01563 -0.01544 1.21806 D26 -0.96495 0.00031 0.00018 -0.00069 -0.00051 -0.96546 D27 -3.11244 0.00000 0.00003 -0.01086 -0.01083 -3.12328 D28 -3.01887 -0.00051 0.00008 -0.01917 -0.01907 -3.03793 D29 1.06586 0.00003 0.00010 -0.00423 -0.00413 1.06172 D30 -1.08164 -0.00028 -0.00006 -0.01439 -0.01446 -1.09609 D31 1.09598 -0.00050 -0.00003 -0.00908 -0.00911 1.08687 D32 -0.99402 -0.00040 -0.00007 -0.00689 -0.00695 -1.00097 D33 -3.10120 -0.00045 -0.00007 -0.00778 -0.00785 -3.10905 D34 -1.09807 0.00015 -0.00004 0.00637 0.00633 -1.09174 D35 3.09512 0.00026 -0.00008 0.00856 0.00848 3.10360 D36 0.98794 0.00021 -0.00008 0.00767 0.00758 0.99552 D37 -3.03597 0.00021 0.00015 0.00313 0.00329 -3.03268 D38 1.15721 0.00032 0.00011 0.00532 0.00544 1.16265 D39 -0.94997 0.00027 0.00011 0.00443 0.00454 -0.94543 D40 1.06170 0.00026 0.00028 0.01187 0.01216 1.07386 D41 3.10621 0.00008 0.00019 0.00844 0.00864 3.11485 D42 -1.12580 -0.00015 0.00005 0.00445 0.00449 -1.12132 D43 1.87215 -0.00002 0.00147 -0.01992 -0.01845 1.85370 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.059045 0.001800 NO RMS Displacement 0.013438 0.001200 NO Predicted change in Energy=-2.497002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.609353 2.501930 0.132180 2 6 0 2.034996 1.568607 -0.234496 3 1 0 2.208118 1.660151 -1.306474 4 1 0 2.988756 1.407922 0.261165 5 6 0 1.088978 0.420692 0.050328 6 1 0 0.895046 0.353173 1.123710 7 6 0 -0.225043 0.559491 -0.702373 8 1 0 -0.023160 0.518884 -1.774080 9 1 0 -0.648163 1.540915 -0.489916 10 6 0 -1.261805 -0.498569 -0.377359 11 1 0 -0.832339 -1.493019 -0.480144 12 6 0 -2.527711 -0.372001 -1.193372 13 1 0 -2.293984 -0.504425 -2.248338 14 1 0 -2.971512 0.611833 -1.055214 15 1 0 -3.252142 -1.129985 -0.903006 16 8 0 1.630080 -0.828004 -0.382043 17 8 0 2.758295 -1.139123 0.430131 18 1 0 2.406452 -1.838865 0.986574 19 8 0 -1.589092 -0.469996 1.052742 20 8 0 -2.100468 0.663269 1.429424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089364 0.000000 3 H 1.771112 1.089719 0.000000 4 H 1.765288 1.086811 1.769324 0.000000 5 C 2.146867 1.514524 2.151661 2.151332 0.000000 6 H 2.471948 2.149766 3.055838 2.498020 1.092848 7 C 2.799028 2.518928 2.738004 3.460743 1.520683 8 H 3.198656 2.776372 2.549460 3.742225 2.138916 9 H 2.531192 2.695431 2.973100 3.716045 2.136451 10 C 4.184038 3.893908 4.190906 4.702094 2.560106 11 H 4.721908 4.201845 4.457542 4.854458 2.763178 12 C 5.208826 5.050119 5.154659 5.976220 3.905841 13 H 5.471844 5.205102 5.083446 6.153212 4.193345 14 H 5.095753 5.162763 5.290621 6.155600 4.212641 15 H 6.156017 5.973536 6.145086 6.837037 4.707311 16 O 3.369468 2.435051 2.716545 2.694269 1.427928 17 O 3.829636 2.880399 3.339825 2.563026 2.316008 18 H 4.495316 3.638662 4.188141 3.377414 2.778110 19 O 4.462043 4.352803 4.951992 5.010973 2.995032 20 O 4.338927 4.548662 5.200271 5.274422 3.483291 6 7 8 9 10 6 H 0.000000 7 C 2.152149 0.000000 8 H 3.044298 1.091313 0.000000 9 H 2.529034 1.089661 1.756205 0.000000 10 C 2.762368 1.516575 2.126095 2.132773 0.000000 11 H 2.994099 2.151974 2.525232 3.039535 1.088088 12 C 4.196428 2.532002 2.720969 2.772508 1.511428 13 H 4.719755 2.793285 2.535493 3.159777 2.136817 14 H 4.445772 2.769536 3.036147 2.565289 2.148390 15 H 4.848350 3.472450 3.728789 3.753007 2.153238 16 O 2.050060 2.338640 2.546581 3.288435 2.910592 17 O 2.485900 3.614991 3.917145 4.430920 4.150127 18 H 2.666118 3.940739 4.368434 4.788906 4.136764 19 O 2.617934 2.449673 3.379489 2.703498 1.467352 20 O 3.026999 2.841222 3.820798 2.561898 2.306012 11 12 13 14 15 11 H 0.000000 12 C 2.153987 0.000000 13 H 2.498046 1.088631 0.000000 14 H 3.055678 1.088107 1.768790 0.000000 15 H 2.483154 1.087958 1.766157 1.770833 0.000000 16 O 2.552523 4.260683 4.357297 4.868361 4.919216 17 O 3.721088 5.582660 5.753482 6.172746 6.156516 18 H 3.572204 5.590154 5.859990 6.252785 6.007721 19 O 1.992232 2.436316 3.375675 2.743158 2.650711 20 O 3.147091 2.851909 3.863534 2.633400 3.159485 16 17 18 19 20 16 O 0.000000 17 O 1.424532 0.000000 18 H 1.870216 0.960761 0.000000 19 O 3.542576 4.442426 4.224045 0.000000 20 O 4.407074 5.277763 5.173888 1.299109 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.610864 2.478099 0.389076 2 6 0 2.034314 1.585683 -0.070271 3 1 0 2.207900 1.784925 -1.127465 4 1 0 2.987567 1.373280 0.406541 5 6 0 1.085437 0.417139 0.096824 6 1 0 0.891098 0.241706 1.157848 7 6 0 -0.228073 0.634689 -0.637916 8 1 0 -0.026047 0.702362 -1.708228 9 1 0 -0.648847 1.590575 -0.327123 10 6 0 -1.267483 -0.448312 -0.421735 11 1 0 -0.840418 -1.428282 -0.624740 12 6 0 -2.532892 -0.236634 -1.220700 13 1 0 -2.299251 -0.262078 -2.283658 14 1 0 -2.974326 0.729227 -0.983579 15 1 0 -3.259235 -1.018357 -1.008596 16 8 0 1.623591 -0.782654 -0.459831 17 8 0 2.750862 -1.177208 0.316623 18 1 0 2.397189 -1.928856 0.799326 19 8 0 -1.595022 -0.563956 1.003912 20 8 0 -2.103720 0.526569 1.493470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5451357 0.8706253 0.8583663 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 497.7292226548 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 = 497.7175803247 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998803 -0.048911 0.000540 0.000057 Ang= -5.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866819809 A.U. after 15 cycles NFock= 15 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000151736 0.000519788 0.000154710 2 6 0.000065103 0.000157495 -0.000036379 3 1 0.000228954 0.000142530 -0.000594829 4 1 0.000522412 -0.000099748 0.000224302 5 6 0.000186287 -0.000583270 0.000602363 6 1 -0.000156065 0.000122465 0.000770836 7 6 0.000121397 -0.000120257 0.000174737 8 1 -0.000062220 -0.000067366 -0.000607331 9 1 0.000063620 0.000661466 0.000189160 10 6 -0.000040735 -0.000635452 0.000708491 11 1 0.000195286 -0.000462064 0.000209094 12 6 -0.000127636 0.000239380 -0.000024488 13 1 0.000080539 -0.000036917 -0.000517551 14 1 -0.000453180 0.000547276 -0.000018581 15 1 -0.000371730 -0.000327725 0.000134114 16 8 0.000552642 -0.000632009 0.000134524 17 8 -0.000055728 0.001985518 -0.001798620 18 1 -0.001055434 -0.001130347 0.001007367 19 8 0.000593349 -0.001144746 -0.000409777 20 8 -0.000135125 0.000863985 -0.000302144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985518 RMS 0.000573158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793581 RMS 0.000441159 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.04D-04 DEPred=-2.50D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 7.0017D-01 2.1327D-01 Trust test= 8.17D-01 RLast= 7.11D-02 DXMaxT set to 4.16D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00392 0.00429 0.00468 0.00535 Eigenvalues --- 0.00578 0.01135 0.03360 0.04002 0.04263 Eigenvalues --- 0.04628 0.04815 0.05018 0.05657 0.05668 Eigenvalues --- 0.05726 0.05806 0.07455 0.07770 0.08673 Eigenvalues --- 0.12485 0.15875 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16120 0.16559 0.17322 Eigenvalues --- 0.19685 0.19827 0.22006 0.24402 0.25602 Eigenvalues --- 0.29325 0.29650 0.29980 0.30655 0.33902 Eigenvalues --- 0.33965 0.34068 0.34101 0.34147 0.34210 Eigenvalues --- 0.34272 0.34367 0.34410 0.34765 0.36076 Eigenvalues --- 0.37904 0.40291 0.53973 0.59122 RFO step: Lambda=-6.05584699D-05 EMin= 3.26580573D-03 Quartic linear search produced a step of -0.14725. Iteration 1 RMS(Cart)= 0.01228943 RMS(Int)= 0.00032145 Iteration 2 RMS(Cart)= 0.00030418 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00056 0.00026 0.00101 0.00127 2.05987 R2 2.05927 0.00063 0.00023 0.00125 0.00148 2.06075 R3 2.05377 0.00058 0.00023 0.00109 0.00132 2.05510 R4 2.86204 0.00101 -0.00010 0.00320 0.00310 2.86514 R5 2.06518 0.00078 0.00002 0.00198 0.00199 2.06718 R6 2.87367 0.00030 -0.00025 0.00154 0.00128 2.87496 R7 2.69839 -0.00021 0.00052 -0.00119 -0.00067 2.69772 R8 2.06228 0.00059 0.00025 0.00110 0.00135 2.06363 R9 2.05916 0.00061 0.00028 0.00108 0.00136 2.06052 R10 2.86591 0.00079 -0.00037 0.00312 0.00275 2.86866 R11 2.05619 0.00048 0.00012 0.00104 0.00116 2.05735 R12 2.85618 0.00100 -0.00018 0.00330 0.00312 2.85930 R13 2.77289 -0.00080 0.00055 -0.00275 -0.00220 2.77069 R14 2.05721 0.00052 0.00027 0.00089 0.00117 2.05838 R15 2.05622 0.00068 0.00023 0.00133 0.00157 2.05779 R16 2.05594 0.00051 0.00020 0.00099 0.00119 2.05713 R17 2.69198 -0.00152 0.00201 -0.00668 -0.00467 2.68731 R18 1.81558 0.00179 0.00055 0.00209 0.00263 1.81821 R19 2.45496 0.00072 0.00156 -0.00155 0.00001 2.45497 A1 1.89781 -0.00011 0.00014 -0.00055 -0.00041 1.89740 A2 1.89236 -0.00003 0.00013 -0.00049 -0.00036 1.89201 A3 1.91985 0.00010 -0.00003 0.00073 0.00071 1.92056 A4 1.89826 -0.00011 0.00002 -0.00088 -0.00086 1.89740 A5 1.92613 0.00020 0.00028 0.00062 0.00090 1.92704 A6 1.92872 -0.00006 -0.00054 0.00051 -0.00003 1.92869 A7 1.92025 -0.00017 0.00069 -0.00109 -0.00039 1.91986 A8 1.95787 0.00033 0.00005 0.00074 0.00079 1.95866 A9 1.94890 0.00007 -0.00038 0.00033 -0.00005 1.94885 A10 1.91607 0.00003 0.00064 -0.00038 0.00026 1.91634 A11 1.88664 0.00021 0.00031 0.00123 0.00154 1.88819 A12 1.83111 -0.00048 -0.00138 -0.00078 -0.00217 1.82894 A13 1.89952 0.00020 0.00046 0.00041 0.00087 1.90039 A14 1.89783 -0.00030 -0.00041 -0.00146 -0.00186 1.89597 A15 2.00530 0.00001 -0.00063 0.00125 0.00062 2.00592 A16 1.87216 0.00000 0.00030 -0.00057 -0.00027 1.87188 A17 1.88700 -0.00020 0.00011 -0.00143 -0.00132 1.88568 A18 1.89772 0.00029 0.00023 0.00168 0.00191 1.89963 A19 1.92576 0.00017 0.00110 0.00035 0.00146 1.92722 A20 1.98062 -0.00012 0.00001 -0.00085 -0.00084 1.97978 A21 1.92598 -0.00027 -0.00110 -0.00088 -0.00198 1.92400 A22 1.93490 0.00009 0.00098 0.00073 0.00171 1.93662 A23 1.77001 -0.00004 -0.00057 0.00048 -0.00009 1.76992 A24 1.91532 0.00017 -0.00053 0.00032 -0.00021 1.91511 A25 1.91048 0.00000 -0.00005 0.00015 0.00009 1.91058 A26 1.92706 0.00030 0.00021 0.00133 0.00154 1.92860 A27 1.93399 -0.00002 -0.00050 0.00071 0.00021 1.93420 A28 1.89716 -0.00012 0.00018 -0.00081 -0.00062 1.89653 A29 1.89320 -0.00002 0.00013 -0.00054 -0.00041 1.89279 A30 1.90125 -0.00015 0.00005 -0.00091 -0.00086 1.90038 A31 1.89491 -0.00114 -0.00300 0.00161 -0.00139 1.89352 A32 1.77137 -0.00069 -0.00364 0.00291 -0.00074 1.77064 A33 1.96858 -0.00140 -0.00269 0.00022 -0.00247 1.96611 D1 -1.01731 0.00003 0.00028 -0.00013 0.00015 -1.01716 D2 1.12102 0.00018 0.00164 -0.00089 0.00075 1.12178 D3 -3.11226 -0.00016 -0.00033 -0.00117 -0.00149 -3.11375 D4 -3.11132 -0.00002 -0.00006 -0.00031 -0.00036 -3.11168 D5 -0.97299 0.00013 0.00130 -0.00106 0.00024 -0.97275 D6 1.07692 -0.00021 -0.00067 -0.00134 -0.00201 1.07491 D7 1.07158 0.00002 0.00008 0.00006 0.00015 1.07173 D8 -3.07327 0.00017 0.00144 -0.00070 0.00075 -3.07253 D9 -1.02337 -0.00017 -0.00052 -0.00098 -0.00150 -1.02487 D10 1.10467 -0.00003 -0.00043 -0.00593 -0.00636 1.09831 D11 -0.92939 0.00002 -0.00081 -0.00468 -0.00549 -0.93487 D12 -3.06027 -0.00014 -0.00037 -0.00662 -0.00699 -3.06726 D13 -3.03782 0.00001 0.00096 -0.00708 -0.00613 -3.04395 D14 1.21131 0.00006 0.00058 -0.00583 -0.00526 1.20605 D15 -0.91957 -0.00010 0.00101 -0.00777 -0.00676 -0.92633 D16 -1.01430 0.00001 0.00089 -0.00625 -0.00536 -1.01965 D17 -3.04835 0.00006 0.00051 -0.00499 -0.00449 -3.05284 D18 1.10395 -0.00010 0.00095 -0.00693 -0.00599 1.09796 D19 1.17517 -0.00010 -0.00018 -0.00233 -0.00251 1.17266 D20 -0.93941 -0.00007 -0.00101 -0.00200 -0.00301 -0.94242 D21 -2.98317 0.00004 -0.00120 -0.00174 -0.00294 -2.98612 D22 -0.90699 -0.00001 0.00202 -0.00383 -0.00181 -0.90880 D23 -3.09052 -0.00018 -0.00018 -0.00443 -0.00460 -3.09512 D24 1.03485 -0.00011 0.00134 -0.00354 -0.00220 1.03265 D25 1.21806 0.00010 0.00227 -0.00353 -0.00126 1.21681 D26 -0.96546 -0.00007 0.00008 -0.00413 -0.00405 -0.96951 D27 -3.12328 0.00000 0.00160 -0.00324 -0.00164 -3.12492 D28 -3.03793 0.00015 0.00281 -0.00408 -0.00127 -3.03921 D29 1.06172 -0.00002 0.00061 -0.00467 -0.00407 1.05766 D30 -1.09609 0.00005 0.00213 -0.00379 -0.00166 -1.09775 D31 1.08687 0.00019 0.00134 -0.00029 0.00105 1.08793 D32 -1.00097 0.00015 0.00102 -0.00021 0.00082 -1.00016 D33 -3.10905 0.00016 0.00116 -0.00042 0.00074 -3.10831 D34 -1.09174 -0.00003 -0.00093 -0.00068 -0.00161 -1.09335 D35 3.10360 -0.00006 -0.00125 -0.00060 -0.00185 3.10175 D36 0.99552 -0.00006 -0.00112 -0.00081 -0.00192 0.99360 D37 -3.03268 -0.00012 -0.00048 -0.00182 -0.00230 -3.03499 D38 1.16265 -0.00015 -0.00080 -0.00174 -0.00254 1.16011 D39 -0.94543 -0.00015 -0.00067 -0.00195 -0.00262 -0.94804 D40 1.07386 -0.00018 -0.00179 -0.01138 -0.01317 1.06069 D41 3.11485 -0.00012 -0.00127 -0.01109 -0.01236 3.10248 D42 -1.12132 0.00004 -0.00066 -0.00989 -0.01054 -1.13186 D43 1.85370 -0.00038 0.00272 -0.06086 -0.05814 1.79556 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.069394 0.001800 NO RMS Displacement 0.012334 0.001200 NO Predicted change in Energy=-3.704300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615369 2.501357 0.130641 2 6 0 2.038394 1.566190 -0.236361 3 1 0 2.211530 1.657714 -1.309132 4 1 0 2.993039 1.403612 0.258512 5 6 0 1.089469 0.418921 0.050115 6 1 0 0.896652 0.352332 1.124830 7 6 0 -0.225757 0.558629 -0.701689 8 1 0 -0.025086 0.523366 -1.774539 9 1 0 -0.648952 1.539662 -0.483948 10 6 0 -1.261581 -0.504037 -0.381954 11 1 0 -0.831984 -1.498384 -0.491455 12 6 0 -2.531148 -0.370482 -1.194213 13 1 0 -2.300440 -0.494697 -2.251476 14 1 0 -2.975932 0.612628 -1.047766 15 1 0 -3.255452 -1.131064 -0.907989 16 8 0 1.626704 -0.830300 -0.384383 17 8 0 2.755923 -1.140661 0.422339 18 1 0 2.389599 -1.802144 1.017309 19 8 0 -1.584512 -0.483484 1.048081 20 8 0 -2.081179 0.653721 1.432517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090036 0.000000 3 H 1.772029 1.090500 0.000000 4 H 1.766173 1.087510 1.769981 0.000000 5 C 2.149324 1.516164 2.154340 2.153282 0.000000 6 H 2.474525 2.151712 3.058937 2.500106 1.093903 7 C 2.802983 2.521526 2.741778 3.463615 1.521363 8 H 3.198946 2.776945 2.550647 3.743956 2.140678 9 H 2.535691 2.698858 2.979467 3.719389 2.136209 10 C 4.191896 3.898317 4.194678 4.706497 2.562415 11 H 4.730166 4.206633 4.460104 4.859509 2.767912 12 C 5.215008 5.054592 5.159436 5.981175 3.909012 13 H 5.475800 5.208976 5.087117 6.158290 4.198035 14 H 5.102548 5.168281 5.298139 6.161220 4.215489 15 H 6.164263 5.979220 6.150292 6.843168 4.711555 16 O 3.371249 2.436096 2.717976 2.696395 1.427573 17 O 3.827564 2.876765 3.335455 2.560544 2.312557 18 H 4.461584 3.611192 4.173086 3.349146 2.749351 19 O 4.471041 4.356192 4.954908 5.013833 2.993400 20 O 4.332795 4.537470 5.191531 5.261968 3.466868 6 7 8 9 10 6 H 0.000000 7 C 2.153725 0.000000 8 H 3.047161 1.092026 0.000000 9 H 2.527214 1.090381 1.757184 0.000000 10 C 2.767984 1.518032 2.126916 2.135983 0.000000 11 H 3.004282 2.154765 2.526828 3.043564 1.088701 12 C 4.201218 2.533901 2.723250 2.774128 1.513077 13 H 4.726341 2.795648 2.537944 3.160726 2.138791 14 H 4.448015 2.772390 3.040339 2.567513 2.151568 15 H 4.855181 3.475151 3.731396 3.755853 2.155318 16 O 2.051662 2.336968 2.548206 3.287133 2.906656 17 O 2.485842 3.611294 3.915261 4.427038 4.146387 18 H 2.623398 3.920241 4.362696 4.759646 4.119968 19 O 2.619285 2.448246 3.378275 2.704719 1.466188 20 O 3.008817 2.829570 3.811788 2.551275 2.303139 11 12 13 14 15 11 H 0.000000 12 C 2.157125 0.000000 13 H 2.502284 1.089248 0.000000 14 H 3.059798 1.088937 1.769569 0.000000 15 H 2.486286 1.088589 1.766909 1.771476 0.000000 16 O 2.550088 4.260867 4.361322 4.868920 4.919357 17 O 3.719686 5.582073 5.756159 6.171661 6.156825 18 H 3.570328 5.581598 5.864371 6.235751 6.001977 19 O 1.991606 2.436550 3.376353 2.744100 2.652850 20 O 3.145427 2.855027 3.865068 2.637059 3.168966 16 17 18 19 20 16 O 0.000000 17 O 1.422062 0.000000 18 H 1.868483 0.962154 0.000000 19 O 3.533291 4.434277 4.187287 0.000000 20 O 4.387692 5.257168 5.117766 1.299116 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.621745 2.469285 0.432132 2 6 0 2.039831 1.582473 -0.044257 3 1 0 2.212732 1.800382 -1.098681 4 1 0 2.993966 1.357374 0.426523 5 6 0 1.085341 0.413906 0.104588 6 1 0 0.892887 0.220619 1.163939 7 6 0 -0.229651 0.648697 -0.623569 8 1 0 -0.029852 0.740599 -1.693221 9 1 0 -0.647774 1.598842 -0.289909 10 6 0 -1.270592 -0.439409 -0.431510 11 1 0 -0.846065 -1.415708 -0.659297 12 6 0 -2.539996 -0.203744 -1.220482 13 1 0 -2.310598 -0.202165 -2.285298 14 1 0 -2.979743 0.757067 -0.957333 15 1 0 -3.267926 -0.989459 -1.026069 16 8 0 1.616016 -0.777231 -0.476395 17 8 0 2.744183 -1.187090 0.286177 18 1 0 2.374926 -1.912977 0.798503 19 8 0 -1.592493 -0.587897 0.991178 20 8 0 -2.083194 0.497792 1.509052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5450178 0.8727535 0.8607561 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 497.9474495572 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 = 497.9357913033 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010258 -0.001179 0.001060 Ang= -1.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866854831 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061586 0.000097743 0.000028499 2 6 -0.000112876 0.000064792 0.000004210 3 1 0.000020690 -0.000005514 -0.000098621 4 1 0.000055694 -0.000094912 0.000047911 5 6 -0.000091281 -0.000005419 -0.000191619 6 1 -0.000074297 0.000101872 0.000178346 7 6 0.000000763 0.000151893 -0.000149061 8 1 0.000024937 -0.000043447 -0.000106288 9 1 -0.000020397 0.000044661 0.000043304 10 6 0.000072787 -0.000025683 0.000240864 11 1 0.000011110 -0.000011923 -0.000045903 12 6 0.000069300 0.000099596 0.000002452 13 1 0.000035045 -0.000011033 -0.000118818 14 1 -0.000031112 0.000106080 0.000053092 15 1 -0.000034861 -0.000094293 0.000062933 16 8 0.000132461 -0.000005263 0.000045913 17 8 0.000124309 0.000232116 -0.000411064 18 1 -0.000076930 -0.000470310 0.000429309 19 8 0.000335067 -0.000957722 -0.000195928 20 8 -0.000378822 0.000826763 0.000180468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957722 RMS 0.000221149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000922027 RMS 0.000145356 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.50D-05 DEPred=-3.70D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 7.0017D-01 1.9884D-01 Trust test= 9.45D-01 RLast= 6.63D-02 DXMaxT set to 4.16D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00316 0.00384 0.00430 0.00467 0.00566 Eigenvalues --- 0.00644 0.01134 0.03357 0.03993 0.04260 Eigenvalues --- 0.04625 0.04830 0.04999 0.05651 0.05660 Eigenvalues --- 0.05718 0.05801 0.07460 0.07775 0.08678 Eigenvalues --- 0.12335 0.15598 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16180 0.16549 0.17399 Eigenvalues --- 0.19669 0.19752 0.22140 0.23576 0.26292 Eigenvalues --- 0.29399 0.29724 0.29996 0.31747 0.33831 Eigenvalues --- 0.33933 0.34058 0.34086 0.34144 0.34184 Eigenvalues --- 0.34257 0.34306 0.34406 0.34623 0.35260 Eigenvalues --- 0.37888 0.41329 0.51729 0.59830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.33574856D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96594 0.03406 Iteration 1 RMS(Cart)= 0.00516380 RMS(Int)= 0.00000959 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 0.00012 -0.00004 0.00046 0.00042 2.06029 R2 2.06075 0.00010 -0.00005 0.00044 0.00039 2.06114 R3 2.05510 0.00009 -0.00004 0.00038 0.00034 2.05543 R4 2.86514 -0.00001 -0.00011 0.00030 0.00019 2.86533 R5 2.06718 0.00018 -0.00007 0.00074 0.00068 2.06785 R6 2.87496 -0.00005 -0.00004 -0.00009 -0.00013 2.87483 R7 2.69772 0.00026 0.00002 0.00047 0.00049 2.69822 R8 2.06363 0.00011 -0.00005 0.00046 0.00042 2.06405 R9 2.06052 0.00006 -0.00005 0.00032 0.00027 2.06079 R10 2.86866 0.00003 -0.00009 0.00036 0.00026 2.86893 R11 2.05735 0.00002 -0.00004 0.00018 0.00014 2.05749 R12 2.85930 -0.00002 -0.00011 0.00026 0.00015 2.85945 R13 2.77069 -0.00001 0.00007 -0.00041 -0.00033 2.77036 R14 2.05838 0.00012 -0.00004 0.00047 0.00043 2.05881 R15 2.05779 0.00012 -0.00005 0.00050 0.00045 2.05824 R16 2.05713 0.00011 -0.00004 0.00042 0.00038 2.05751 R17 2.68731 0.00010 0.00016 -0.00047 -0.00032 2.68699 R18 1.81821 0.00062 -0.00009 0.00141 0.00132 1.81953 R19 2.45497 0.00092 0.00000 0.00137 0.00136 2.45634 A1 1.89740 0.00001 0.00001 0.00014 0.00015 1.89755 A2 1.89201 0.00006 0.00001 0.00037 0.00038 1.89238 A3 1.92056 0.00001 -0.00002 0.00024 0.00022 1.92078 A4 1.89740 0.00004 0.00003 -0.00006 -0.00003 1.89737 A5 1.92704 0.00001 -0.00003 0.00013 0.00010 1.92714 A6 1.92869 -0.00012 0.00000 -0.00080 -0.00080 1.92789 A7 1.91986 -0.00001 0.00001 -0.00040 -0.00039 1.91947 A8 1.95866 -0.00006 -0.00003 -0.00035 -0.00038 1.95828 A9 1.94885 0.00005 0.00000 0.00045 0.00045 1.94930 A10 1.91634 0.00000 -0.00001 -0.00042 -0.00043 1.91591 A11 1.88819 0.00002 -0.00005 0.00096 0.00091 1.88909 A12 1.82894 0.00001 0.00007 -0.00018 -0.00010 1.82884 A13 1.90039 0.00007 -0.00003 0.00053 0.00050 1.90089 A14 1.89597 0.00001 0.00006 -0.00040 -0.00033 1.89563 A15 2.00592 -0.00016 -0.00002 -0.00081 -0.00083 2.00509 A16 1.87188 0.00000 0.00001 0.00049 0.00050 1.87238 A17 1.88568 0.00001 0.00004 -0.00027 -0.00022 1.88546 A18 1.89963 0.00007 -0.00007 0.00055 0.00049 1.90011 A19 1.92722 -0.00001 -0.00005 0.00011 0.00006 1.92727 A20 1.97978 -0.00015 0.00003 -0.00097 -0.00094 1.97883 A21 1.92400 0.00018 0.00007 0.00063 0.00070 1.92470 A22 1.93662 0.00008 -0.00006 0.00053 0.00047 1.93708 A23 1.76992 -0.00002 0.00000 0.00028 0.00028 1.77020 A24 1.91511 -0.00006 0.00001 -0.00042 -0.00041 1.91469 A25 1.91058 0.00001 0.00000 0.00014 0.00014 1.91071 A26 1.92860 -0.00004 -0.00005 -0.00005 -0.00010 1.92850 A27 1.93420 -0.00007 -0.00001 -0.00047 -0.00048 1.93372 A28 1.89653 0.00003 0.00002 0.00019 0.00021 1.89674 A29 1.89279 0.00003 0.00001 0.00018 0.00020 1.89299 A30 1.90038 0.00004 0.00003 0.00003 0.00006 1.90044 A31 1.89352 0.00049 0.00005 0.00147 0.00151 1.89503 A32 1.77064 0.00030 0.00003 0.00147 0.00150 1.77214 A33 1.96611 -0.00022 0.00008 -0.00138 -0.00129 1.96482 D1 -1.01716 0.00004 -0.00001 0.00065 0.00065 -1.01651 D2 1.12178 -0.00002 -0.00003 -0.00042 -0.00045 1.12133 D3 -3.11375 -0.00001 0.00005 -0.00058 -0.00053 -3.11428 D4 -3.11168 0.00002 0.00001 0.00024 0.00025 -3.11143 D5 -0.97275 -0.00004 -0.00001 -0.00083 -0.00084 -0.97359 D6 1.07491 -0.00003 0.00007 -0.00099 -0.00092 1.07399 D7 1.07173 0.00004 0.00000 0.00075 0.00075 1.07247 D8 -3.07253 -0.00001 -0.00003 -0.00032 -0.00035 -3.07287 D9 -1.02487 0.00000 0.00005 -0.00048 -0.00042 -1.02529 D10 1.09831 0.00004 0.00022 -0.00457 -0.00435 1.09396 D11 -0.93487 0.00000 0.00019 -0.00522 -0.00503 -0.93991 D12 -3.06726 0.00000 0.00024 -0.00507 -0.00484 -3.07209 D13 -3.04395 -0.00002 0.00021 -0.00563 -0.00542 -3.04937 D14 1.20605 -0.00006 0.00018 -0.00628 -0.00610 1.19995 D15 -0.92633 -0.00005 0.00023 -0.00614 -0.00591 -0.93224 D16 -1.01965 0.00001 0.00018 -0.00481 -0.00463 -1.02428 D17 -3.05284 -0.00004 0.00015 -0.00546 -0.00531 -3.05815 D18 1.09796 -0.00003 0.00020 -0.00531 -0.00511 1.09285 D19 1.17266 0.00002 0.00009 -0.00025 -0.00017 1.17250 D20 -0.94242 -0.00001 0.00010 -0.00067 -0.00057 -0.94299 D21 -2.98612 -0.00002 0.00010 -0.00054 -0.00044 -2.98656 D22 -0.90880 -0.00006 0.00006 -0.00573 -0.00567 -0.91447 D23 -3.09512 -0.00005 0.00016 -0.00578 -0.00562 -3.10074 D24 1.03265 0.00001 0.00007 -0.00500 -0.00493 1.02773 D25 1.21681 -0.00006 0.00004 -0.00579 -0.00575 1.21106 D26 -0.96951 -0.00005 0.00014 -0.00584 -0.00570 -0.97521 D27 -3.12492 0.00001 0.00006 -0.00506 -0.00501 -3.12993 D28 -3.03921 -0.00002 0.00004 -0.00507 -0.00503 -3.04423 D29 1.05766 -0.00001 0.00014 -0.00511 -0.00498 1.05268 D30 -1.09775 0.00005 0.00006 -0.00434 -0.00428 -1.10203 D31 1.08793 -0.00005 -0.00004 -0.00120 -0.00123 1.08670 D32 -1.00016 -0.00006 -0.00003 -0.00148 -0.00151 -1.00167 D33 -3.10831 -0.00004 -0.00003 -0.00117 -0.00120 -3.10951 D34 -1.09335 0.00001 0.00005 -0.00101 -0.00095 -1.09430 D35 3.10175 0.00000 0.00006 -0.00130 -0.00123 3.10052 D36 0.99360 0.00001 0.00007 -0.00099 -0.00092 0.99268 D37 -3.03499 0.00003 0.00008 -0.00139 -0.00131 -3.03630 D38 1.16011 0.00002 0.00009 -0.00168 -0.00159 1.15852 D39 -0.94804 0.00003 0.00009 -0.00137 -0.00128 -0.94932 D40 1.06069 -0.00003 0.00045 0.00211 0.00256 1.06325 D41 3.10248 0.00003 0.00042 0.00263 0.00305 3.10554 D42 -1.13186 0.00008 0.00036 0.00320 0.00356 -1.12830 D43 1.79556 0.00008 0.00198 0.00417 0.00615 1.80170 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.017822 0.001800 NO RMS Displacement 0.005165 0.001200 NO Predicted change in Energy=-3.933509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.616089 2.503772 0.123406 2 6 0 2.038749 1.566509 -0.239305 3 1 0 2.213608 1.653405 -1.312393 4 1 0 2.992595 1.404420 0.257656 5 6 0 1.088593 0.421023 0.050740 6 1 0 0.894160 0.359660 1.125839 7 6 0 -0.225653 0.559444 -0.702868 8 1 0 -0.023923 0.524586 -1.775758 9 1 0 -0.650300 1.539937 -0.484802 10 6 0 -1.259861 -0.505367 -0.384384 11 1 0 -0.829918 -1.499040 -0.499254 12 6 0 -2.531450 -0.368270 -1.193033 13 1 0 -2.303177 -0.486528 -2.251741 14 1 0 -2.976760 0.613839 -1.039858 15 1 0 -3.254363 -1.131240 -0.908897 16 8 0 1.624690 -0.830781 -0.378558 17 8 0 2.753241 -1.141057 0.428838 18 1 0 2.388112 -1.804694 1.023275 19 8 0 -1.579897 -0.491026 1.046196 20 8 0 -2.079878 0.644290 1.434341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090258 0.000000 3 H 1.772476 1.090708 0.000000 4 H 1.766739 1.087688 1.770274 0.000000 5 C 2.149739 1.516266 2.154659 2.152930 0.000000 6 H 2.474524 2.151787 3.059362 2.499739 1.094261 7 C 2.802705 2.521228 2.741946 3.463194 1.521292 8 H 3.195878 2.775051 2.548624 3.742761 2.141147 9 H 2.536811 2.700363 2.983245 3.720254 2.136006 10 C 4.193311 3.898018 4.193624 4.705622 2.561790 11 H 4.732141 4.206473 4.456697 4.859485 2.769443 12 C 5.213801 5.053681 5.159166 5.980134 3.908282 13 H 5.472099 5.207416 5.085571 6.157756 4.198711 14 H 5.100911 5.167572 5.300462 6.159688 4.213512 15 H 6.164435 5.978565 6.149452 6.842141 4.710806 16 O 3.372134 2.436768 2.718465 2.696675 1.427834 17 O 3.830298 2.878859 3.336482 2.562430 2.313894 18 H 4.468631 3.616790 4.176631 3.354100 2.754703 19 O 4.476012 4.356669 4.955019 5.012204 2.990586 20 O 4.340092 4.540338 5.195852 5.262353 3.464593 6 7 8 9 10 6 H 0.000000 7 C 2.153617 0.000000 8 H 3.047842 1.092246 0.000000 9 H 2.524396 1.090525 1.757797 0.000000 10 C 2.769269 1.518170 2.127032 2.136567 0.000000 11 H 3.011335 2.154983 2.524708 3.044315 1.088776 12 C 4.200221 2.533301 2.724785 2.771565 1.513158 13 H 4.727266 2.794489 2.538486 3.156048 2.139131 14 H 4.442845 2.772203 3.044464 2.564793 2.151746 15 H 4.855222 3.474758 3.732151 3.754489 2.155196 16 O 2.052811 2.337022 2.550904 3.287427 2.902854 17 O 2.488803 3.611963 3.917556 4.427929 4.143720 18 H 2.631889 3.924346 4.367842 4.763696 4.120372 19 O 2.617435 2.448814 3.378749 2.707936 1.466011 20 O 3.003513 2.830726 3.813923 2.555188 2.302585 11 12 13 14 15 11 H 0.000000 12 C 2.157587 0.000000 13 H 2.503374 1.089475 0.000000 14 H 3.060302 1.089176 1.770080 0.000000 15 H 2.486166 1.088787 1.767381 1.771868 0.000000 16 O 2.546809 4.260374 4.365256 4.868017 4.916980 17 O 3.718673 5.581722 5.760319 6.170060 6.154749 18 H 3.573127 5.583675 5.871242 6.235999 6.002029 19 O 1.991728 2.436118 3.376321 2.742914 2.652565 20 O 3.145640 2.851717 3.862099 2.631917 3.165863 16 17 18 19 20 16 O 0.000000 17 O 1.421896 0.000000 18 H 1.869881 0.962854 0.000000 19 O 3.523455 4.424902 4.179874 0.000000 20 O 4.380212 5.249527 5.111696 1.299838 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.625282 2.451757 0.529550 2 6 0 2.041568 1.583262 0.018584 3 1 0 2.215222 1.841981 -1.026668 4 1 0 2.995199 1.337190 0.480213 5 6 0 1.084838 0.411456 0.121541 6 1 0 0.891770 0.177720 1.172969 7 6 0 -0.229748 0.677886 -0.596239 8 1 0 -0.029973 0.816276 -1.661105 9 1 0 -0.647987 1.612503 -0.220990 10 6 0 -1.269984 -0.418435 -0.451922 11 1 0 -0.846362 -1.382820 -0.727491 12 6 0 -2.542011 -0.144637 -1.224340 13 1 0 -2.316185 -0.090996 -2.288802 14 1 0 -2.981009 0.802217 -0.912807 15 1 0 -3.269154 -0.939358 -1.065787 16 8 0 1.612511 -0.757276 -0.506421 17 8 0 2.740432 -1.200923 0.237055 18 1 0 2.372181 -1.950024 0.716978 19 8 0 -1.587611 -0.634378 0.962883 20 8 0 -2.079953 0.425871 1.531257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5436025 0.8736788 0.8618857 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 498.0006197324 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 = 497.9889599102 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.021984 -0.000338 0.000249 Ang= -2.52 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866858193 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001604 -0.000044510 -0.000007752 2 6 0.000021863 -0.000010725 -0.000000636 3 1 -0.000002810 -0.000009440 0.000037126 4 1 -0.000011148 0.000000198 -0.000004551 5 6 0.000025674 -0.000006199 0.000003076 6 1 0.000021352 0.000002100 -0.000059444 7 6 0.000024846 0.000030407 -0.000082358 8 1 -0.000011492 -0.000029608 0.000045556 9 1 0.000004405 -0.000042419 0.000008037 10 6 -0.000079752 0.000004549 0.000101605 11 1 -0.000017795 0.000058163 -0.000057359 12 6 -0.000032336 0.000010068 -0.000065739 13 1 -0.000006912 -0.000001372 0.000025879 14 1 0.000052715 -0.000063995 0.000007847 15 1 0.000011537 0.000009127 -0.000013209 16 8 -0.000045250 0.000022252 0.000023062 17 8 0.000056258 -0.000016993 0.000084479 18 1 -0.000014890 0.000076641 -0.000075592 19 8 0.000121210 -0.000262516 -0.000133885 20 8 -0.000119081 0.000274272 0.000163859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274272 RMS 0.000071031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334054 RMS 0.000050818 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.36D-06 DEPred=-3.93D-06 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 7.0017D-01 7.3163D-02 Trust test= 8.55D-01 RLast= 2.44D-02 DXMaxT set to 4.16D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00264 0.00359 0.00430 0.00467 0.00567 Eigenvalues --- 0.00660 0.01131 0.03363 0.04037 0.04233 Eigenvalues --- 0.04646 0.04816 0.05115 0.05653 0.05670 Eigenvalues --- 0.05717 0.05803 0.07461 0.07768 0.08677 Eigenvalues --- 0.12279 0.15952 0.15991 0.16000 0.16000 Eigenvalues --- 0.16039 0.16090 0.16414 0.16672 0.17581 Eigenvalues --- 0.19523 0.19749 0.22341 0.25062 0.27521 Eigenvalues --- 0.29430 0.29899 0.29998 0.32230 0.33910 Eigenvalues --- 0.33983 0.34074 0.34098 0.34132 0.34189 Eigenvalues --- 0.34229 0.34374 0.34415 0.35228 0.36307 Eigenvalues --- 0.38523 0.41985 0.51267 0.57452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.51653868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00242 0.01199 -0.01441 Iteration 1 RMS(Cart)= 0.00412337 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06029 -0.00004 0.00002 -0.00003 -0.00001 2.06028 R2 2.06114 -0.00004 0.00002 -0.00003 0.00000 2.06114 R3 2.05543 -0.00001 0.00002 0.00004 0.00006 2.05549 R4 2.86533 -0.00005 0.00005 -0.00011 -0.00006 2.86526 R5 2.06785 -0.00006 0.00003 -0.00003 0.00000 2.06785 R6 2.87483 0.00004 0.00002 0.00012 0.00014 2.87496 R7 2.69822 -0.00008 -0.00001 -0.00013 -0.00013 2.69808 R8 2.06405 -0.00005 0.00002 -0.00005 -0.00003 2.06402 R9 2.06079 -0.00004 0.00002 -0.00005 -0.00003 2.06076 R10 2.86893 0.00003 0.00004 0.00018 0.00022 2.86915 R11 2.05749 -0.00005 0.00002 -0.00012 -0.00011 2.05738 R12 2.85945 0.00000 0.00005 0.00004 0.00008 2.85954 R13 2.77036 0.00003 -0.00003 -0.00002 -0.00005 2.77031 R14 2.05881 -0.00003 0.00002 0.00001 0.00003 2.05884 R15 2.05824 -0.00008 0.00002 -0.00013 -0.00011 2.05814 R16 2.05751 -0.00002 0.00002 0.00003 0.00005 2.05756 R17 2.68699 0.00003 -0.00007 -0.00006 -0.00013 2.68686 R18 1.81953 -0.00009 0.00004 0.00010 0.00014 1.81967 R19 2.45634 0.00033 0.00000 0.00080 0.00080 2.45714 A1 1.89755 0.00001 -0.00001 0.00011 0.00010 1.89765 A2 1.89238 0.00001 0.00000 0.00012 0.00012 1.89250 A3 1.92078 -0.00003 0.00001 -0.00012 -0.00011 1.92067 A4 1.89737 0.00000 -0.00001 0.00001 0.00000 1.89737 A5 1.92714 0.00000 0.00001 0.00004 0.00005 1.92719 A6 1.92789 0.00000 0.00000 -0.00015 -0.00016 1.92773 A7 1.91947 0.00000 -0.00001 -0.00032 -0.00032 1.91914 A8 1.95828 0.00002 0.00001 0.00015 0.00016 1.95844 A9 1.94930 -0.00005 0.00000 -0.00014 -0.00014 1.94916 A10 1.91591 -0.00002 0.00000 -0.00016 -0.00016 1.91575 A11 1.88909 -0.00001 0.00002 -0.00003 0.00000 1.88909 A12 1.82884 0.00006 -0.00003 0.00053 0.00049 1.82934 A13 1.90089 0.00000 0.00001 0.00027 0.00029 1.90118 A14 1.89563 -0.00004 -0.00003 -0.00033 -0.00036 1.89527 A15 2.00509 0.00008 0.00001 0.00018 0.00019 2.00528 A16 1.87238 0.00002 0.00000 0.00027 0.00027 1.87265 A17 1.88546 -0.00004 -0.00002 -0.00025 -0.00027 1.88519 A18 1.90011 -0.00003 0.00003 -0.00013 -0.00010 1.90001 A19 1.92727 -0.00001 0.00002 -0.00048 -0.00046 1.92681 A20 1.97883 -0.00002 -0.00001 -0.00021 -0.00023 1.97861 A21 1.92470 0.00002 -0.00003 0.00057 0.00055 1.92525 A22 1.93708 -0.00002 0.00003 -0.00042 -0.00039 1.93669 A23 1.77020 0.00000 0.00000 0.00015 0.00015 1.77035 A24 1.91469 0.00003 0.00000 0.00045 0.00044 1.91513 A25 1.91071 0.00001 0.00000 0.00007 0.00007 1.91078 A26 1.92850 -0.00004 0.00002 -0.00030 -0.00027 1.92822 A27 1.93372 0.00001 0.00000 0.00000 0.00000 1.93372 A28 1.89674 0.00002 -0.00001 0.00012 0.00011 1.89685 A29 1.89299 -0.00001 -0.00001 0.00002 0.00002 1.89301 A30 1.90044 0.00001 -0.00001 0.00010 0.00008 1.90052 A31 1.89503 -0.00012 -0.00002 -0.00013 -0.00015 1.89489 A32 1.77214 -0.00010 -0.00001 -0.00026 -0.00027 1.77187 A33 1.96482 0.00016 -0.00004 0.00037 0.00033 1.96515 D1 -1.01651 -0.00001 0.00000 -0.00036 -0.00035 -1.01686 D2 1.12133 -0.00002 0.00001 -0.00068 -0.00067 1.12066 D3 -3.11428 0.00003 -0.00002 -0.00002 -0.00004 -3.11432 D4 -3.11143 -0.00001 0.00000 -0.00044 -0.00044 -3.11187 D5 -0.97359 -0.00002 0.00000 -0.00077 -0.00077 -0.97436 D6 1.07399 0.00003 -0.00003 -0.00010 -0.00013 1.07386 D7 1.07247 -0.00001 0.00000 -0.00038 -0.00037 1.07210 D8 -3.07287 -0.00002 0.00001 -0.00070 -0.00069 -3.07357 D9 -1.02529 0.00003 -0.00002 -0.00004 -0.00006 -1.02535 D10 1.09396 -0.00001 -0.00010 -0.00167 -0.00177 1.09219 D11 -0.93991 -0.00001 -0.00009 -0.00196 -0.00205 -0.94196 D12 -3.07209 -0.00001 -0.00011 -0.00166 -0.00178 -3.07387 D13 -3.04937 -0.00001 -0.00010 -0.00209 -0.00219 -3.05156 D14 1.19995 -0.00001 -0.00009 -0.00238 -0.00247 1.19748 D15 -0.93224 -0.00001 -0.00011 -0.00208 -0.00219 -0.93443 D16 -1.02428 0.00001 -0.00009 -0.00192 -0.00201 -1.02629 D17 -3.05815 0.00000 -0.00008 -0.00221 -0.00229 -3.06043 D18 1.09285 0.00001 -0.00010 -0.00191 -0.00201 1.09084 D19 1.17250 -0.00004 -0.00004 -0.00145 -0.00149 1.17101 D20 -0.94299 0.00000 -0.00004 -0.00095 -0.00099 -0.94398 D21 -2.98656 0.00000 -0.00004 -0.00102 -0.00106 -2.98762 D22 -0.91447 -0.00004 -0.00004 -0.00514 -0.00518 -0.91965 D23 -3.10074 0.00001 -0.00008 -0.00404 -0.00412 -3.10487 D24 1.02773 -0.00004 -0.00004 -0.00491 -0.00495 1.02277 D25 1.21106 -0.00002 -0.00003 -0.00485 -0.00488 1.20617 D26 -0.97521 0.00003 -0.00007 -0.00376 -0.00383 -0.97904 D27 -3.12993 -0.00002 -0.00004 -0.00462 -0.00466 -3.13459 D28 -3.04423 -0.00003 -0.00003 -0.00473 -0.00476 -3.04900 D29 1.05268 0.00002 -0.00007 -0.00363 -0.00371 1.04898 D30 -1.10203 -0.00003 -0.00003 -0.00450 -0.00454 -1.10657 D31 1.08670 -0.00003 0.00001 -0.00120 -0.00119 1.08551 D32 -1.00167 -0.00003 0.00001 -0.00121 -0.00120 -1.00287 D33 -3.10951 -0.00003 0.00001 -0.00113 -0.00112 -3.11064 D34 -1.09430 0.00001 -0.00003 -0.00007 -0.00009 -1.09439 D35 3.10052 0.00002 -0.00003 -0.00007 -0.00010 3.10042 D36 0.99268 0.00002 -0.00003 0.00001 -0.00002 0.99265 D37 -3.03630 0.00001 -0.00004 -0.00027 -0.00030 -3.03660 D38 1.15852 0.00001 -0.00004 -0.00027 -0.00031 1.15821 D39 -0.94932 0.00001 -0.00004 -0.00020 -0.00024 -0.94956 D40 1.06325 0.00000 -0.00018 -0.00122 -0.00140 1.06184 D41 3.10554 -0.00001 -0.00017 -0.00146 -0.00163 3.10391 D42 -1.12830 -0.00002 -0.00014 -0.00167 -0.00181 -1.13011 D43 1.80170 -0.00002 -0.00082 -0.00263 -0.00346 1.79825 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.014267 0.001800 NO RMS Displacement 0.004124 0.001200 NO Predicted change in Energy=-7.826108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.616094 2.503872 0.119589 2 6 0 2.038991 1.565777 -0.240662 3 1 0 2.215393 1.650374 -1.313679 4 1 0 2.992088 1.404243 0.257978 5 6 0 1.088072 0.421251 0.050499 6 1 0 0.892703 0.362235 1.125558 7 6 0 -0.225645 0.558863 -0.704328 8 1 0 -0.023257 0.523954 -1.777078 9 1 0 -0.650820 1.539128 -0.486355 10 6 0 -1.259838 -0.506392 -0.386730 11 1 0 -0.830486 -1.499709 -0.506261 12 6 0 -2.532803 -0.366222 -1.192764 13 1 0 -2.306357 -0.480459 -2.252322 14 1 0 -2.977609 0.615318 -1.034944 15 1 0 -3.255294 -1.130235 -0.910272 16 8 0 1.624407 -0.831464 -0.375593 17 8 0 2.752944 -1.139249 0.432652 18 1 0 2.386872 -1.799105 1.030824 19 8 0 -1.576822 -0.497121 1.044546 20 8 0 -2.073978 0.637822 1.438782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090251 0.000000 3 H 1.772534 1.090706 0.000000 4 H 1.766833 1.087718 1.770294 0.000000 5 C 2.149626 1.516232 2.154664 2.152811 0.000000 6 H 2.474243 2.151522 3.059198 2.499179 1.094260 7 C 2.802481 2.521396 2.742512 3.463308 1.521365 8 H 3.194510 2.774677 2.548552 3.742815 2.141410 9 H 2.537085 2.701140 2.985300 3.720619 2.135792 10 C 4.193929 3.898396 4.193818 4.705853 2.562104 11 H 4.733509 4.207332 4.455595 4.860975 2.771450 12 C 5.212779 5.053753 5.160102 5.980270 3.908524 13 H 5.469718 5.207293 5.086032 6.158509 4.199788 14 H 5.099185 5.167255 5.302481 6.158842 4.212554 15 H 6.164233 5.978822 6.150036 6.842381 4.711159 16 O 3.371905 2.436565 2.718232 2.696358 1.427763 17 O 3.829200 2.877542 3.334760 2.560674 2.313656 18 H 4.465430 3.613881 4.174327 3.350376 2.752799 19 O 4.478417 4.356766 4.955185 5.010870 2.988846 20 O 4.340397 4.538518 5.196154 5.258016 3.460172 6 7 8 9 10 6 H 0.000000 7 C 2.153566 0.000000 8 H 3.048021 1.092232 0.000000 9 H 2.523054 1.090507 1.757947 0.000000 10 C 2.770372 1.518286 2.126926 2.136582 0.000000 11 H 3.016463 2.154711 2.522262 3.044208 1.088719 12 C 4.199924 2.533246 2.726107 2.769699 1.513202 13 H 4.728022 2.793893 2.539143 3.152487 2.139231 14 H 4.439722 2.772328 3.047507 2.562874 2.151546 15 H 4.855713 3.474801 3.732795 3.753464 2.155254 16 O 2.052746 2.337470 2.552668 3.287649 2.902528 17 O 2.488990 3.612243 3.918730 4.427628 4.144191 18 H 2.629242 3.923775 4.369170 4.761639 4.120566 19 O 2.616029 2.449355 3.379011 2.710617 1.465986 20 O 2.995872 2.831164 3.815780 2.558102 2.303159 11 12 13 14 15 11 H 0.000000 12 C 2.157304 0.000000 13 H 2.503157 1.089491 0.000000 14 H 3.059898 1.089119 1.770117 0.000000 15 H 2.485846 1.088812 1.767425 1.771894 0.000000 16 O 2.547573 4.262232 4.369923 4.868929 4.917991 17 O 3.721890 5.583787 5.765381 6.170217 6.156497 18 H 3.578221 5.585759 5.877438 6.234942 6.004106 19 O 1.991784 2.436512 3.376661 2.742991 2.653189 20 O 3.146188 2.853710 3.863781 2.633701 3.168531 16 17 18 19 20 16 O 0.000000 17 O 1.421825 0.000000 18 H 1.869677 0.962928 0.000000 19 O 3.518018 4.419686 4.172077 0.000000 20 O 4.373650 5.241131 5.099434 1.300261 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.627246 2.436476 0.592833 2 6 0 2.042503 1.581123 0.059374 3 1 0 2.216861 1.866830 -0.978706 4 1 0 2.995642 1.321543 0.514647 5 6 0 1.084107 0.408416 0.131463 6 1 0 0.890971 0.147561 1.176479 7 6 0 -0.230445 0.695546 -0.578510 8 1 0 -0.030961 0.863704 -1.639123 9 1 0 -0.648028 1.619340 -0.176721 10 6 0 -1.271479 -0.403809 -0.465095 11 1 0 -0.849570 -1.359143 -0.772729 12 6 0 -2.545388 -0.104709 -1.225011 13 1 0 -2.322383 -0.017097 -2.287830 14 1 0 -2.982740 0.831892 -0.881964 15 1 0 -3.272651 -0.903697 -1.090030 16 8 0 1.610376 -0.744063 -0.526821 17 8 0 2.738663 -1.207191 0.203979 18 1 0 2.369336 -1.966230 0.667324 19 8 0 -1.584856 -0.664482 0.943081 20 8 0 -2.072871 0.378164 1.547573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5423353 0.8741203 0.8628588 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 498.0374539311 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 = 498.0257902605 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.014457 -0.000516 0.000208 Ang= -1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866859416 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014305 -0.000030316 -0.000010813 2 6 0.000016339 0.000013110 -0.000012389 3 1 -0.000007203 -0.000002587 0.000034744 4 1 -0.000034892 0.000016568 -0.000017064 5 6 0.000025261 0.000007223 0.000013830 6 1 0.000004665 -0.000007244 -0.000057811 7 6 0.000012328 0.000025832 0.000024084 8 1 -0.000011660 -0.000022502 0.000043202 9 1 0.000024849 -0.000011639 -0.000014779 10 6 -0.000014814 0.000004415 0.000048712 11 1 -0.000011345 0.000010437 0.000000631 12 6 -0.000032258 0.000003190 0.000015375 13 1 -0.000003430 0.000006730 0.000038921 14 1 0.000016713 -0.000028716 -0.000000738 15 1 0.000019523 0.000025413 -0.000016764 16 8 -0.000082529 0.000029669 -0.000029867 17 8 0.000001754 -0.000111550 0.000150800 18 1 0.000051350 0.000098549 -0.000102863 19 8 -0.000012646 0.000022323 -0.000074505 20 8 0.000023689 -0.000048907 -0.000032706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150800 RMS 0.000040643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151502 RMS 0.000027923 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.22D-06 DEPred=-7.83D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 7.0017D-01 4.8235D-02 Trust test= 1.56D+00 RLast= 1.61D-02 DXMaxT set to 4.16D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00345 0.00429 0.00467 0.00566 Eigenvalues --- 0.00686 0.01193 0.03416 0.04136 0.04228 Eigenvalues --- 0.04644 0.04837 0.05086 0.05657 0.05680 Eigenvalues --- 0.05719 0.05803 0.07563 0.07770 0.08686 Eigenvalues --- 0.12122 0.15962 0.15992 0.16000 0.16009 Eigenvalues --- 0.16028 0.16115 0.16406 0.16682 0.17737 Eigenvalues --- 0.19513 0.19839 0.22340 0.25105 0.27615 Eigenvalues --- 0.29385 0.29944 0.30060 0.32000 0.33906 Eigenvalues --- 0.33965 0.34072 0.34103 0.34157 0.34213 Eigenvalues --- 0.34217 0.34374 0.34480 0.35575 0.36613 Eigenvalues --- 0.38594 0.41579 0.54848 0.62532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.25682659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14374 -0.09729 -0.05894 0.01249 Iteration 1 RMS(Cart)= 0.00310653 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06028 -0.00003 0.00000 -0.00008 -0.00008 2.06020 R2 2.06114 -0.00004 0.00000 -0.00007 -0.00008 2.06106 R3 2.05549 -0.00004 0.00001 -0.00009 -0.00008 2.05541 R4 2.86526 -0.00001 -0.00004 0.00005 0.00001 2.86528 R5 2.06785 -0.00006 0.00001 -0.00013 -0.00012 2.06773 R6 2.87496 -0.00003 0.00000 -0.00004 -0.00005 2.87492 R7 2.69808 -0.00003 0.00001 -0.00014 -0.00012 2.69796 R8 2.06402 -0.00004 0.00000 -0.00011 -0.00011 2.06391 R9 2.06076 -0.00002 -0.00001 -0.00004 -0.00005 2.06071 R10 2.86915 0.00001 0.00001 0.00016 0.00017 2.86932 R11 2.05738 -0.00001 -0.00002 -0.00003 -0.00005 2.05733 R12 2.85954 -0.00002 -0.00002 0.00003 0.00001 2.85954 R13 2.77031 -0.00011 0.00000 -0.00043 -0.00042 2.76989 R14 2.05884 -0.00004 0.00001 -0.00009 -0.00008 2.05876 R15 2.05814 -0.00003 -0.00001 -0.00008 -0.00010 2.05804 R16 2.05756 -0.00003 0.00001 -0.00007 -0.00006 2.05749 R17 2.68686 0.00007 0.00002 0.00004 0.00007 2.68693 R18 1.81967 -0.00015 0.00005 -0.00022 -0.00017 1.81950 R19 2.45714 -0.00006 0.00018 0.00000 0.00018 2.45732 A1 1.89765 0.00000 0.00003 -0.00002 0.00000 1.89766 A2 1.89250 -0.00001 0.00004 -0.00005 -0.00001 1.89249 A3 1.92067 0.00000 -0.00001 -0.00004 -0.00006 1.92062 A4 1.89737 0.00000 0.00001 0.00000 0.00001 1.89737 A5 1.92719 0.00000 0.00000 0.00002 0.00002 1.92721 A6 1.92773 0.00001 -0.00006 0.00009 0.00003 1.92777 A7 1.91914 0.00001 -0.00006 0.00004 -0.00002 1.91912 A8 1.95844 -0.00002 0.00000 -0.00005 -0.00005 1.95838 A9 1.94916 0.00002 0.00000 0.00015 0.00015 1.94932 A10 1.91575 0.00000 -0.00005 -0.00016 -0.00020 1.91554 A11 1.88909 -0.00001 0.00002 -0.00007 -0.00005 1.88904 A12 1.82934 0.00001 0.00009 0.00008 0.00018 1.82952 A13 1.90118 0.00000 0.00005 -0.00001 0.00004 1.90122 A14 1.89527 -0.00003 -0.00004 -0.00020 -0.00025 1.89502 A15 2.00528 0.00005 -0.00002 0.00034 0.00032 2.00560 A16 1.87265 0.00001 0.00007 0.00003 0.00009 1.87274 A17 1.88519 -0.00004 -0.00003 -0.00045 -0.00048 1.88471 A18 1.90001 0.00001 -0.00002 0.00029 0.00027 1.90028 A19 1.92681 0.00000 -0.00008 0.00000 -0.00008 1.92673 A20 1.97861 0.00000 -0.00007 -0.00008 -0.00015 1.97846 A21 1.92525 0.00003 0.00014 0.00021 0.00034 1.92559 A22 1.93669 0.00001 -0.00006 0.00004 -0.00002 1.93668 A23 1.77035 0.00000 0.00004 -0.00003 0.00001 1.77036 A24 1.91513 -0.00003 0.00005 -0.00013 -0.00008 1.91505 A25 1.91078 -0.00001 0.00001 -0.00006 -0.00004 1.91074 A26 1.92822 -0.00001 -0.00006 -0.00005 -0.00012 1.92811 A27 1.93372 0.00001 -0.00002 0.00012 0.00009 1.93382 A28 1.89685 0.00000 0.00003 0.00000 0.00003 1.89688 A29 1.89301 0.00000 0.00002 -0.00002 0.00000 1.89301 A30 1.90052 0.00000 0.00003 0.00001 0.00004 1.90056 A31 1.89489 -0.00002 0.00007 -0.00010 -0.00004 1.89485 A32 1.77187 -0.00002 0.00004 -0.00012 -0.00008 1.77179 A33 1.96515 -0.00004 0.00002 -0.00016 -0.00014 1.96501 D1 -1.01686 0.00000 -0.00002 -0.00026 -0.00028 -1.01715 D2 1.12066 -0.00001 -0.00013 -0.00047 -0.00060 1.12006 D3 -3.11432 0.00000 -0.00001 -0.00029 -0.00030 -3.11462 D4 -3.11187 0.00001 -0.00005 -0.00022 -0.00027 -3.11214 D5 -0.97436 0.00000 -0.00015 -0.00043 -0.00058 -0.97494 D6 1.07386 0.00000 -0.00004 -0.00025 -0.00029 1.07357 D7 1.07210 0.00000 -0.00002 -0.00029 -0.00031 1.07179 D8 -3.07357 -0.00001 -0.00013 -0.00050 -0.00063 -3.07419 D9 -1.02535 0.00000 -0.00001 -0.00033 -0.00033 -1.02569 D10 1.09219 0.00000 -0.00038 -0.00101 -0.00138 1.09080 D11 -0.94196 0.00001 -0.00046 -0.00092 -0.00138 -0.94334 D12 -3.07387 -0.00001 -0.00039 -0.00137 -0.00176 -3.07563 D13 -3.05156 0.00000 -0.00049 -0.00110 -0.00159 -3.05315 D14 1.19748 0.00001 -0.00057 -0.00101 -0.00158 1.19590 D15 -0.93443 -0.00001 -0.00051 -0.00147 -0.00197 -0.93640 D16 -1.02629 -0.00001 -0.00044 -0.00122 -0.00165 -1.02794 D17 -3.06043 0.00000 -0.00052 -0.00113 -0.00165 -3.06208 D18 1.09084 -0.00002 -0.00045 -0.00158 -0.00203 1.08881 D19 1.17101 0.00002 -0.00019 0.00072 0.00053 1.17154 D20 -0.94398 0.00000 -0.00013 0.00063 0.00049 -0.94349 D21 -2.98762 0.00001 -0.00014 0.00080 0.00066 -2.98695 D22 -0.91965 -0.00001 -0.00099 -0.00271 -0.00369 -0.92335 D23 -3.10487 -0.00001 -0.00080 -0.00270 -0.00350 -3.10836 D24 1.02277 0.00000 -0.00091 -0.00263 -0.00354 1.01923 D25 1.20617 -0.00001 -0.00095 -0.00284 -0.00379 1.20238 D26 -0.97904 -0.00001 -0.00076 -0.00283 -0.00360 -0.98264 D27 -3.13459 0.00000 -0.00088 -0.00276 -0.00364 -3.13823 D28 -3.04900 -0.00001 -0.00090 -0.00290 -0.00380 -3.05280 D29 1.04898 -0.00002 -0.00071 -0.00289 -0.00361 1.04537 D30 -1.10657 0.00000 -0.00083 -0.00282 -0.00365 -1.11022 D31 1.08551 -0.00001 -0.00024 -0.00059 -0.00083 1.08468 D32 -1.00287 0.00000 -0.00025 -0.00052 -0.00077 -1.00364 D33 -3.11064 -0.00001 -0.00023 -0.00057 -0.00080 -3.11143 D34 -1.09439 -0.00001 -0.00004 -0.00056 -0.00060 -1.09499 D35 3.10042 0.00000 -0.00005 -0.00049 -0.00054 3.09988 D36 0.99265 -0.00001 -0.00002 -0.00054 -0.00057 0.99209 D37 -3.03660 0.00001 -0.00008 -0.00047 -0.00055 -3.03715 D38 1.15821 0.00001 -0.00009 -0.00040 -0.00049 1.15772 D39 -0.94956 0.00001 -0.00006 -0.00046 -0.00052 -0.95008 D40 1.06184 0.00000 0.00008 -0.00032 -0.00024 1.06161 D41 3.10391 0.00000 0.00006 -0.00025 -0.00018 3.10373 D42 -1.13011 0.00000 0.00004 -0.00027 -0.00023 -1.13035 D43 1.79825 0.00001 0.00051 0.00035 0.00087 1.79912 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010404 0.001800 NO RMS Displacement 0.003107 0.001200 NO Predicted change in Energy=-2.563511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615872 2.504571 0.115975 2 6 0 2.039114 1.565833 -0.242070 3 1 0 2.216472 1.648358 -1.315050 4 1 0 2.991728 1.405318 0.257728 5 6 0 1.087917 0.421884 0.050479 6 1 0 0.891837 0.364811 1.125449 7 6 0 -0.225399 0.558533 -0.705169 8 1 0 -0.022406 0.523344 -1.777736 9 1 0 -0.650990 1.538690 -0.487661 10 6 0 -1.259409 -0.507300 -0.388478 11 1 0 -0.830502 -1.500369 -0.511371 12 6 0 -2.533578 -0.364642 -1.192178 13 1 0 -2.308652 -0.475456 -2.252380 14 1 0 -2.978078 0.616355 -1.030519 15 1 0 -3.255647 -1.129540 -0.911131 16 8 0 1.624244 -0.831660 -0.372956 17 8 0 2.751790 -1.138503 0.437091 18 1 0 2.384996 -1.797772 1.035322 19 8 0 -1.574274 -0.501890 1.043056 20 8 0 -2.070379 0.632316 1.441038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090210 0.000000 3 H 1.772471 1.090666 0.000000 4 H 1.766757 1.087675 1.770232 0.000000 5 C 2.149560 1.516239 2.154656 2.152810 0.000000 6 H 2.474234 2.151466 3.059115 2.499027 1.094195 7 C 2.802075 2.521336 2.742701 3.463254 1.521341 8 H 3.193017 2.773972 2.548001 3.742459 2.141374 9 H 2.536921 2.701428 2.986459 3.720590 2.135568 10 C 4.194410 3.898662 4.193702 4.706151 2.562422 11 H 4.734750 4.208185 4.454709 4.862507 2.773278 12 C 5.211678 5.053608 5.160450 5.980301 3.908715 13 H 5.467317 5.206849 5.085855 6.158895 4.200603 14 H 5.097469 5.166757 5.303710 6.157973 4.211733 15 H 6.163879 5.978894 6.150118 6.842619 4.711493 16 O 3.371878 2.436642 2.718228 2.696637 1.427697 17 O 3.829545 2.877951 3.335140 2.561400 2.313601 18 H 4.466196 3.614582 4.174740 3.351501 2.753035 19 O 4.480549 4.357018 4.955198 5.010245 2.987613 20 O 4.341610 4.537867 5.196677 5.255728 3.457277 6 7 8 9 10 6 H 0.000000 7 C 2.153348 0.000000 8 H 3.047860 1.092174 0.000000 9 H 2.521989 1.090479 1.757936 0.000000 10 C 2.771355 1.518377 2.126602 2.136839 0.000000 11 H 3.020684 2.154712 2.520340 3.044448 1.088692 12 C 4.199639 2.533203 2.727157 2.768240 1.513206 13 H 4.728520 2.793373 2.539647 3.149421 2.139171 14 H 4.437084 2.772442 3.050079 2.561393 2.151428 15 H 4.856168 3.474825 3.733213 3.752734 2.155300 16 O 2.052603 2.337559 2.553605 3.287614 2.901879 17 O 2.488617 3.612250 3.919612 4.427352 4.143633 18 H 2.629527 3.923728 4.369949 4.761162 4.119977 19 O 2.615275 2.449541 3.378797 2.712842 1.465763 20 O 2.990966 2.831183 3.816618 2.560480 2.302939 11 12 13 14 15 11 H 0.000000 12 C 2.157276 0.000000 13 H 2.503295 1.089450 0.000000 14 H 3.059758 1.089068 1.770064 0.000000 15 H 2.485689 1.088779 1.767364 1.771849 0.000000 16 O 2.547961 4.263416 4.373418 4.869343 4.918506 17 O 3.723352 5.584666 5.768965 6.169668 6.156873 18 H 3.580522 5.586411 5.881142 6.233640 6.004337 19 O 1.991583 2.436262 3.376375 2.742417 2.653263 20 O 3.146036 2.853472 3.863323 2.633015 3.168863 16 17 18 19 20 16 O 0.000000 17 O 1.421861 0.000000 18 H 1.869588 0.962836 0.000000 19 O 3.513453 4.414442 4.165956 0.000000 20 O 4.368527 5.234216 5.091198 1.300358 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.628758 2.422245 0.648348 2 6 0 2.043300 1.579114 0.095316 3 1 0 2.217858 1.888521 -0.935872 4 1 0 2.996201 1.308362 0.544438 5 6 0 1.083904 0.405870 0.140435 6 1 0 0.890835 0.121029 1.179114 7 6 0 -0.230701 0.710749 -0.561948 8 1 0 -0.031452 0.904911 -1.618094 9 1 0 -0.647712 1.624485 -0.137292 10 6 0 -1.272203 -0.390782 -0.476099 11 1 0 -0.851675 -1.337442 -0.811125 12 6 0 -2.547769 -0.070010 -1.224316 13 1 0 -2.327154 0.047480 -2.284705 14 1 0 -2.983861 0.856657 -0.853938 15 1 0 -3.275042 -0.872201 -1.110282 16 8 0 1.608789 -0.731524 -0.544509 17 8 0 2.736441 -1.212971 0.175422 18 1 0 2.366298 -1.982542 0.620179 19 8 0 -1.582403 -0.690202 0.924824 20 8 0 -2.068108 0.335803 1.559125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5414118 0.8746997 0.8635752 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 498.0881860753 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 = 498.0765204562 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.012705 -0.000364 0.000172 Ang= -1.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866860530 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008092 -0.000004723 -0.000000442 2 6 -0.000001906 -0.000008888 -0.000015500 3 1 -0.000004742 -0.000001276 0.000008841 4 1 -0.000009959 0.000007223 -0.000003650 5 6 0.000001073 -0.000012363 0.000038290 6 1 0.000010422 -0.000007268 -0.000024625 7 6 -0.000005056 0.000003589 0.000028508 8 1 -0.000003432 -0.000005029 -0.000003171 9 1 0.000010848 -0.000001973 -0.000017811 10 6 0.000010330 0.000002937 0.000019505 11 1 0.000001198 -0.000001447 -0.000000804 12 6 0.000000931 -0.000003815 0.000003059 13 1 -0.000006990 0.000007808 0.000006826 14 1 -0.000000011 0.000002118 0.000004980 15 1 0.000011247 0.000009289 -0.000004205 16 8 -0.000060721 0.000014686 -0.000040765 17 8 0.000031635 -0.000042836 0.000082402 18 1 0.000012243 0.000041174 -0.000046652 19 8 -0.000049724 0.000108165 0.000001477 20 8 0.000044523 -0.000107372 -0.000036261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108165 RMS 0.000029876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122228 RMS 0.000017959 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.11D-06 DEPred=-2.56D-07 R= 4.34D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 7.0017D-01 3.7180D-02 Trust test= 4.34D+00 RLast= 1.24D-02 DXMaxT set to 4.16D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00338 0.00430 0.00473 0.00569 Eigenvalues --- 0.00674 0.01174 0.03378 0.04176 0.04282 Eigenvalues --- 0.04653 0.04871 0.05190 0.05665 0.05677 Eigenvalues --- 0.05719 0.05804 0.07580 0.07773 0.08693 Eigenvalues --- 0.12042 0.15803 0.15988 0.16000 0.16009 Eigenvalues --- 0.16083 0.16152 0.16299 0.16742 0.17701 Eigenvalues --- 0.19384 0.19775 0.22578 0.24995 0.27855 Eigenvalues --- 0.29602 0.29966 0.30165 0.32743 0.33709 Eigenvalues --- 0.34024 0.34075 0.34115 0.34186 0.34197 Eigenvalues --- 0.34277 0.34384 0.34518 0.35182 0.36197 Eigenvalues --- 0.38740 0.41380 0.52652 0.65013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.92576338D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45263 -0.50699 0.02459 0.02393 0.00585 Iteration 1 RMS(Cart)= 0.00169433 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 -0.00001 -0.00005 0.00003 -0.00003 2.06017 R2 2.06106 -0.00001 -0.00005 0.00002 -0.00004 2.06102 R3 2.05541 -0.00001 -0.00006 0.00002 -0.00004 2.05537 R4 2.86528 -0.00001 -0.00001 -0.00001 -0.00003 2.86525 R5 2.06773 -0.00003 -0.00009 -0.00002 -0.00010 2.06762 R6 2.87492 -0.00001 -0.00003 -0.00001 -0.00004 2.87488 R7 2.69796 -0.00002 -0.00006 -0.00003 -0.00009 2.69786 R8 2.06391 0.00000 -0.00007 0.00007 0.00001 2.06391 R9 2.06071 -0.00001 -0.00004 0.00000 -0.00004 2.06066 R10 2.86932 -0.00002 0.00004 -0.00005 -0.00001 2.86931 R11 2.05733 0.00000 -0.00003 0.00002 0.00000 2.05732 R12 2.85954 -0.00001 -0.00002 0.00001 -0.00002 2.85953 R13 2.76989 -0.00003 -0.00016 -0.00003 -0.00020 2.76969 R14 2.05876 -0.00001 -0.00006 0.00003 -0.00003 2.05873 R15 2.05804 0.00000 -0.00006 0.00005 -0.00001 2.05803 R16 2.05749 -0.00001 -0.00005 0.00000 -0.00005 2.05744 R17 2.68693 0.00006 0.00007 0.00012 0.00020 2.68713 R18 1.81950 -0.00006 -0.00014 0.00000 -0.00014 1.81936 R19 2.45732 -0.00012 0.00000 -0.00011 -0.00011 2.45721 A1 1.89766 0.00000 -0.00001 0.00000 -0.00001 1.89765 A2 1.89249 -0.00001 -0.00002 -0.00003 -0.00006 1.89243 A3 1.92062 0.00000 -0.00003 0.00003 0.00000 1.92062 A4 1.89737 0.00000 0.00001 0.00002 0.00003 1.89741 A5 1.92721 0.00000 0.00000 -0.00002 -0.00002 1.92719 A6 1.92777 0.00001 0.00005 0.00000 0.00005 1.92782 A7 1.91912 0.00001 0.00002 0.00006 0.00008 1.91920 A8 1.95838 -0.00003 -0.00003 -0.00017 -0.00020 1.95819 A9 1.94932 0.00000 0.00006 -0.00008 -0.00002 1.94930 A10 1.91554 0.00001 -0.00007 0.00016 0.00008 1.91563 A11 1.88904 -0.00001 -0.00006 0.00003 -0.00003 1.88901 A12 1.82952 0.00001 0.00007 0.00001 0.00008 1.82960 A13 1.90122 0.00000 -0.00002 0.00002 0.00000 1.90121 A14 1.89502 -0.00001 -0.00007 0.00004 -0.00003 1.89499 A15 2.00560 0.00001 0.00016 0.00001 0.00017 2.00577 A16 1.87274 0.00000 0.00001 -0.00008 -0.00007 1.87267 A17 1.88471 -0.00001 -0.00019 -0.00012 -0.00031 1.88440 A18 1.90028 0.00001 0.00010 0.00013 0.00023 1.90052 A19 1.92673 0.00000 -0.00002 -0.00007 -0.00009 1.92664 A20 1.97846 -0.00001 -0.00002 -0.00013 -0.00015 1.97832 A21 1.92559 0.00002 0.00012 0.00014 0.00025 1.92584 A22 1.93668 0.00001 -0.00001 0.00006 0.00005 1.93672 A23 1.77036 0.00000 -0.00001 0.00008 0.00007 1.77043 A24 1.91505 -0.00001 -0.00005 -0.00006 -0.00011 1.91494 A25 1.91074 0.00001 -0.00003 0.00014 0.00011 1.91084 A26 1.92811 -0.00001 -0.00004 -0.00007 -0.00011 1.92800 A27 1.93382 0.00000 0.00005 -0.00009 -0.00003 1.93379 A28 1.89688 0.00000 0.00001 0.00000 0.00001 1.89690 A29 1.89301 0.00000 0.00000 0.00002 0.00001 1.89302 A30 1.90056 0.00000 0.00002 0.00000 0.00001 1.90057 A31 1.89485 -0.00003 -0.00004 -0.00013 -0.00017 1.89468 A32 1.77179 -0.00002 -0.00006 -0.00015 -0.00022 1.77157 A33 1.96501 0.00000 -0.00003 0.00007 0.00004 1.96505 D1 -1.01715 0.00000 -0.00013 0.00009 -0.00004 -1.01719 D2 1.12006 0.00000 -0.00022 0.00021 -0.00001 1.12004 D3 -3.11462 0.00000 -0.00011 0.00006 -0.00005 -3.11467 D4 -3.11214 0.00000 -0.00010 0.00008 -0.00002 -3.11216 D5 -0.97494 0.00000 -0.00020 0.00020 0.00001 -0.97493 D6 1.07357 0.00000 -0.00008 0.00005 -0.00003 1.07354 D7 1.07179 0.00000 -0.00015 0.00006 -0.00008 1.07171 D8 -3.07419 0.00000 -0.00024 0.00019 -0.00005 -3.07424 D9 -1.02569 0.00000 -0.00013 0.00004 -0.00009 -1.02577 D10 1.09080 0.00000 -0.00036 -0.00018 -0.00054 1.09026 D11 -0.94334 0.00000 -0.00033 -0.00011 -0.00044 -0.94378 D12 -3.07563 -0.00001 -0.00052 -0.00031 -0.00083 -3.07646 D13 -3.05315 0.00000 -0.00040 -0.00011 -0.00051 -3.05366 D14 1.19590 0.00001 -0.00037 -0.00004 -0.00041 1.19548 D15 -0.93640 -0.00001 -0.00056 -0.00024 -0.00080 -0.93720 D16 -1.02794 0.00000 -0.00047 0.00001 -0.00046 -1.02840 D17 -3.06208 0.00001 -0.00044 0.00008 -0.00036 -3.06244 D18 1.08881 -0.00001 -0.00062 -0.00013 -0.00075 1.08806 D19 1.17154 0.00002 0.00034 0.00017 0.00051 1.17206 D20 -0.94349 0.00000 0.00031 0.00013 0.00045 -0.94304 D21 -2.98695 -0.00001 0.00039 -0.00007 0.00032 -2.98663 D22 -0.92335 0.00000 -0.00121 -0.00086 -0.00207 -0.92542 D23 -3.10836 -0.00001 -0.00117 -0.00079 -0.00195 -3.11032 D24 1.01923 0.00001 -0.00118 -0.00072 -0.00190 1.01733 D25 1.20238 0.00000 -0.00127 -0.00092 -0.00219 1.20019 D26 -0.98264 -0.00001 -0.00123 -0.00085 -0.00208 -0.98471 D27 -3.13823 0.00001 -0.00124 -0.00079 -0.00202 -3.14025 D28 -3.05280 -0.00001 -0.00131 -0.00101 -0.00232 -3.05512 D29 1.04537 -0.00001 -0.00126 -0.00094 -0.00220 1.04317 D30 -1.11022 0.00000 -0.00127 -0.00088 -0.00215 -1.11237 D31 1.08468 -0.00001 -0.00028 -0.00072 -0.00100 1.08368 D32 -1.00364 -0.00001 -0.00024 -0.00077 -0.00101 -1.00465 D33 -3.11143 0.00000 -0.00027 -0.00067 -0.00094 -3.11237 D34 -1.09499 0.00000 -0.00023 -0.00058 -0.00081 -1.09579 D35 3.09988 0.00000 -0.00019 -0.00063 -0.00082 3.09906 D36 0.99209 0.00000 -0.00022 -0.00053 -0.00074 0.99134 D37 -3.03715 0.00000 -0.00018 -0.00068 -0.00086 -3.03801 D38 1.15772 0.00000 -0.00014 -0.00073 -0.00087 1.15685 D39 -0.95008 0.00000 -0.00017 -0.00063 -0.00079 -0.95087 D40 1.06161 0.00000 -0.00003 0.00028 0.00025 1.06185 D41 3.10373 0.00000 -0.00001 0.00030 0.00029 3.10402 D42 -1.13035 0.00001 -0.00005 0.00038 0.00033 -1.13002 D43 1.79912 0.00000 0.00074 -0.00022 0.00052 1.79963 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006222 0.001800 NO RMS Displacement 0.001694 0.001200 NO Predicted change in Energy=-8.323266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615689 2.504855 0.114166 2 6 0 2.039050 1.565799 -0.242861 3 1 0 2.216626 1.647285 -1.315864 4 1 0 2.991539 1.405879 0.257319 5 6 0 1.087845 0.422102 0.050570 6 1 0 0.891505 0.365971 1.125485 7 6 0 -0.225190 0.558221 -0.705620 8 1 0 -0.021783 0.522612 -1.778097 9 1 0 -0.650931 1.538428 -0.488748 10 6 0 -1.259160 -0.507761 -0.389328 11 1 0 -0.830538 -1.500735 -0.513947 12 6 0 -2.533907 -0.363659 -1.191836 13 1 0 -2.309809 -0.472163 -2.252437 14 1 0 -2.978408 0.616921 -1.027708 15 1 0 -3.255613 -1.129251 -0.911850 16 8 0 1.624303 -0.831765 -0.371575 17 8 0 2.751340 -1.137935 0.439617 18 1 0 2.384086 -1.796991 1.037681 19 8 0 -1.573046 -0.504254 1.042320 20 8 0 -2.068942 0.629322 1.442154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090197 0.000000 3 H 1.772439 1.090646 0.000000 4 H 1.766693 1.087653 1.770218 0.000000 5 C 2.149540 1.516224 2.154614 2.152815 0.000000 6 H 2.474274 2.151469 3.059067 2.499052 1.094140 7 C 2.801833 2.521139 2.742430 3.463108 1.521319 8 H 3.192376 2.773486 2.547357 3.742084 2.141355 9 H 2.536741 2.701335 2.986446 3.720453 2.135507 10 C 4.194535 3.898628 4.193303 4.706231 2.562536 11 H 4.735326 4.208522 4.454022 4.863284 2.774199 12 C 5.210869 5.053246 5.160121 5.980122 3.908719 13 H 5.465618 5.206175 5.085061 6.158750 4.200905 14 H 5.096459 5.166356 5.304061 6.157435 4.211300 15 H 6.163523 5.978654 6.149617 6.842569 4.711537 16 O 3.371803 2.436575 2.718127 2.696645 1.427647 17 O 3.829562 2.878075 3.335428 2.561624 2.313502 18 H 4.466452 3.614858 4.174955 3.352065 2.752999 19 O 4.481544 4.357069 4.954974 5.010017 2.986980 20 O 4.342543 4.537827 5.197020 5.255030 3.456118 6 7 8 9 10 6 H 0.000000 7 C 2.153349 0.000000 8 H 3.047855 1.092176 0.000000 9 H 2.521807 1.090456 1.757877 0.000000 10 C 2.771900 1.518372 2.126370 2.136988 0.000000 11 H 3.022873 2.154643 2.519146 3.044570 1.088689 12 C 4.199498 2.533070 2.727626 2.767285 1.513196 13 H 4.728767 2.792843 2.539613 3.147213 2.139230 14 H 4.435701 2.772615 3.051820 2.560625 2.151337 15 H 4.856441 3.474702 3.733188 3.752318 2.155250 16 O 2.052499 2.337578 2.553868 3.287588 2.901664 17 O 2.488199 3.612235 3.919935 4.427215 4.143475 18 H 2.629432 3.923575 4.370054 4.760917 4.119674 19 O 2.614999 2.449666 3.378702 2.714225 1.465658 20 O 2.988960 2.831504 3.817364 2.562345 2.302831 11 12 13 14 15 11 H 0.000000 12 C 2.157299 0.000000 13 H 2.503707 1.089434 0.000000 14 H 3.059700 1.089062 1.770054 0.000000 15 H 2.485421 1.088753 1.767338 1.771830 0.000000 16 O 2.548340 4.264113 4.375407 4.869717 4.918737 17 O 3.724347 5.585247 5.771104 6.169487 6.157112 18 H 3.581777 5.586756 5.883255 6.232908 6.004395 19 O 1.991547 2.436078 3.376281 2.741732 2.653382 20 O 3.145969 2.853087 3.862808 2.632014 3.168928 16 17 18 19 20 16 O 0.000000 17 O 1.421966 0.000000 18 H 1.869474 0.962762 0.000000 19 O 3.511325 4.411929 4.162941 0.000000 20 O 4.366285 5.231004 5.087244 1.300298 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.629401 2.413763 0.679082 2 6 0 2.043551 1.577676 0.115196 3 1 0 2.217946 1.900222 -0.911964 4 1 0 2.996451 1.300956 0.560612 5 6 0 1.083808 0.404257 0.145476 6 1 0 0.890870 0.106101 1.180377 7 6 0 -0.230745 0.718803 -0.552680 8 1 0 -0.031505 0.927029 -1.606148 9 1 0 -0.647433 1.626914 -0.115872 10 6 0 -1.272513 -0.383546 -0.481985 11 1 0 -0.852721 -1.325132 -0.831892 12 6 0 -2.548879 -0.050954 -1.223629 13 1 0 -2.329519 0.083437 -2.282254 14 1 0 -2.984512 0.869678 -0.837990 15 1 0 -3.275996 -0.854857 -1.121535 16 8 0 1.608164 -0.724346 -0.554155 17 8 0 2.735493 -1.215626 0.159820 18 1 0 2.364854 -1.990900 0.593972 19 8 0 -1.581207 -0.704060 0.914486 20 8 0 -2.066096 0.312204 1.564766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5411752 0.8749576 0.8638967 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 498.1158096566 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 = 498.1041430668 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.006998 -0.000163 0.000065 Ang= -0.80 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866861110 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003950 0.000004463 0.000002135 2 6 0.000000828 0.000000431 -0.000001712 3 1 -0.000000803 -0.000000568 -0.000002554 4 1 0.000004204 0.000000426 0.000001013 5 6 -0.000004684 -0.000000712 0.000004139 6 1 0.000001263 -0.000003325 -0.000000056 7 6 -0.000009209 -0.000006268 0.000020734 8 1 0.000003979 0.000002729 -0.000006213 9 1 -0.000000177 0.000005796 -0.000003695 10 6 0.000004717 0.000003626 -0.000016567 11 1 0.000000410 -0.000003569 0.000008338 12 6 0.000002690 -0.000005970 -0.000002700 13 1 -0.000003641 0.000005571 -0.000001234 14 1 -0.000003793 0.000006062 0.000001290 15 1 -0.000003583 -0.000001118 -0.000001039 16 8 -0.000010111 -0.000002043 -0.000011233 17 8 0.000011459 -0.000001659 0.000002622 18 1 -0.000002723 -0.000007727 0.000004776 19 8 -0.000022297 0.000051565 0.000021700 20 8 0.000027520 -0.000047710 -0.000019746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051565 RMS 0.000012149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058686 RMS 0.000007172 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.80D-07 DEPred=-8.32D-08 R= 6.97D+00 Trust test= 6.97D+00 RLast= 7.18D-03 DXMaxT set to 4.16D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00335 0.00431 0.00465 0.00581 Eigenvalues --- 0.00703 0.01162 0.03316 0.04183 0.04254 Eigenvalues --- 0.04667 0.04821 0.05173 0.05657 0.05686 Eigenvalues --- 0.05720 0.05804 0.07601 0.07786 0.08705 Eigenvalues --- 0.12206 0.15704 0.15979 0.16004 0.16008 Eigenvalues --- 0.16105 0.16228 0.16352 0.16831 0.17962 Eigenvalues --- 0.19550 0.19622 0.22694 0.24794 0.27830 Eigenvalues --- 0.29551 0.30009 0.30253 0.32674 0.33555 Eigenvalues --- 0.34021 0.34077 0.34118 0.34188 0.34202 Eigenvalues --- 0.34281 0.34373 0.34572 0.35627 0.37003 Eigenvalues --- 0.38732 0.41911 0.51657 0.61200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.97710905D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95483 0.04577 -0.06793 0.05013 0.01719 Iteration 1 RMS(Cart)= 0.00031147 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00000 -0.00001 0.00001 0.00001 2.06018 R2 2.06102 0.00000 0.00000 0.00001 0.00000 2.06102 R3 2.05537 0.00000 -0.00001 0.00001 0.00000 2.05537 R4 2.86525 0.00001 0.00000 0.00002 0.00002 2.86527 R5 2.06762 0.00000 -0.00001 0.00000 -0.00001 2.06761 R6 2.87488 0.00000 -0.00001 0.00001 0.00000 2.87488 R7 2.69786 0.00001 0.00000 0.00001 0.00002 2.69788 R8 2.06391 0.00001 -0.00001 0.00002 0.00002 2.06393 R9 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R10 2.86931 0.00000 -0.00002 -0.00001 -0.00003 2.86927 R11 2.05732 0.00000 0.00000 0.00000 0.00001 2.05733 R12 2.85953 0.00001 -0.00001 0.00002 0.00001 2.85954 R13 2.76969 0.00000 0.00002 0.00000 0.00002 2.76971 R14 2.05873 0.00000 -0.00001 0.00000 0.00000 2.05873 R15 2.05803 0.00001 0.00000 0.00001 0.00001 2.05804 R16 2.05744 0.00000 -0.00001 0.00001 0.00000 2.05745 R17 2.68713 0.00001 0.00001 0.00005 0.00006 2.68719 R18 1.81936 0.00001 -0.00003 0.00002 0.00000 1.81935 R19 2.45721 -0.00006 -0.00007 -0.00004 -0.00011 2.45710 A1 1.89765 0.00000 -0.00001 0.00000 -0.00001 1.89764 A2 1.89243 0.00000 -0.00001 -0.00002 -0.00003 1.89241 A3 1.92062 0.00001 0.00000 0.00003 0.00003 1.92065 A4 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A5 1.92719 0.00000 0.00000 -0.00002 -0.00002 1.92717 A6 1.92782 0.00000 0.00002 0.00000 0.00003 1.92784 A7 1.91920 0.00000 0.00002 0.00001 0.00003 1.91924 A8 1.95819 0.00000 0.00000 -0.00002 -0.00002 1.95817 A9 1.94930 0.00000 0.00000 -0.00001 0.00000 1.94929 A10 1.91563 0.00000 0.00001 0.00003 0.00004 1.91567 A11 1.88901 0.00000 -0.00001 -0.00001 -0.00002 1.88899 A12 1.82960 0.00000 -0.00004 0.00000 -0.00004 1.82956 A13 1.90121 0.00000 -0.00003 -0.00003 -0.00006 1.90115 A14 1.89499 0.00000 0.00003 0.00003 0.00006 1.89505 A15 2.00577 0.00000 -0.00001 0.00000 -0.00001 2.00576 A16 1.87267 0.00000 -0.00002 -0.00002 -0.00004 1.87264 A17 1.88440 0.00000 0.00004 -0.00002 0.00002 1.88442 A18 1.90052 0.00000 -0.00001 0.00004 0.00003 1.90054 A19 1.92664 0.00000 0.00003 0.00000 0.00003 1.92667 A20 1.97832 0.00001 0.00004 0.00001 0.00005 1.97836 A21 1.92584 -0.00001 -0.00006 -0.00002 -0.00008 1.92576 A22 1.93672 0.00000 0.00002 0.00001 0.00003 1.93675 A23 1.77043 0.00000 -0.00002 -0.00002 -0.00004 1.77039 A24 1.91494 0.00000 -0.00002 0.00003 0.00001 1.91495 A25 1.91084 0.00001 -0.00001 0.00005 0.00003 1.91088 A26 1.92800 0.00000 0.00002 -0.00003 0.00000 1.92799 A27 1.93379 0.00000 0.00001 0.00000 0.00001 1.93379 A28 1.89690 0.00000 -0.00001 -0.00001 -0.00002 1.89687 A29 1.89302 0.00000 -0.00001 0.00000 0.00000 1.89301 A30 1.90057 0.00000 -0.00001 0.00000 -0.00001 1.90056 A31 1.89468 0.00001 -0.00001 0.00002 0.00001 1.89468 A32 1.77157 0.00000 0.00000 0.00000 0.00000 1.77157 A33 1.96505 -0.00001 0.00000 0.00000 -0.00001 1.96505 D1 -1.01719 0.00000 0.00001 0.00011 0.00012 -1.01707 D2 1.12004 0.00000 0.00005 0.00014 0.00019 1.12023 D3 -3.11467 0.00000 0.00001 0.00012 0.00013 -3.11454 D4 -3.11216 0.00000 0.00003 0.00010 0.00013 -3.11203 D5 -0.97493 0.00000 0.00007 0.00013 0.00020 -0.97473 D6 1.07354 0.00000 0.00003 0.00011 0.00014 1.07368 D7 1.07171 0.00000 0.00002 0.00011 0.00013 1.07183 D8 -3.07424 0.00000 0.00005 0.00014 0.00019 -3.07405 D9 -1.02577 0.00000 0.00001 0.00012 0.00013 -1.02564 D10 1.09026 0.00000 0.00022 -0.00010 0.00012 1.09038 D11 -0.94378 0.00000 0.00024 -0.00007 0.00017 -0.94361 D12 -3.07646 0.00000 0.00024 -0.00014 0.00009 -3.07637 D13 -3.05366 0.00000 0.00026 -0.00008 0.00018 -3.05348 D14 1.19548 0.00000 0.00029 -0.00006 0.00023 1.19572 D15 -0.93720 0.00000 0.00028 -0.00013 0.00016 -0.93704 D16 -1.02840 0.00000 0.00023 -0.00008 0.00016 -1.02824 D17 -3.06244 0.00000 0.00026 -0.00006 0.00020 -3.06223 D18 1.08806 0.00000 0.00026 -0.00013 0.00013 1.08819 D19 1.17206 0.00000 0.00008 0.00006 0.00014 1.17219 D20 -0.94304 0.00000 0.00006 0.00005 0.00011 -0.94293 D21 -2.98663 0.00000 0.00007 0.00003 0.00009 -2.98654 D22 -0.92542 0.00001 0.00054 -0.00012 0.00042 -0.92500 D23 -3.11032 0.00000 0.00046 -0.00014 0.00032 -3.10999 D24 1.01733 0.00000 0.00050 -0.00016 0.00034 1.01767 D25 1.20019 0.00000 0.00052 -0.00018 0.00035 1.20053 D26 -0.98471 0.00000 0.00045 -0.00019 0.00025 -0.98446 D27 -3.14025 0.00000 0.00049 -0.00021 0.00027 -3.13997 D28 -3.05512 0.00000 0.00051 -0.00019 0.00032 -3.05479 D29 1.04317 0.00000 0.00043 -0.00020 0.00023 1.04340 D30 -1.11237 0.00000 0.00047 -0.00022 0.00025 -1.11212 D31 1.08368 0.00000 0.00015 -0.00035 -0.00021 1.08347 D32 -1.00465 0.00000 0.00015 -0.00035 -0.00020 -1.00485 D33 -3.11237 0.00000 0.00014 -0.00032 -0.00019 -3.11256 D34 -1.09579 0.00000 0.00006 -0.00036 -0.00030 -1.09610 D35 3.09906 0.00000 0.00006 -0.00036 -0.00029 3.09877 D36 0.99134 0.00000 0.00005 -0.00033 -0.00028 0.99106 D37 -3.03801 0.00000 0.00008 -0.00036 -0.00028 -3.03828 D38 1.15685 0.00000 0.00009 -0.00035 -0.00027 1.15658 D39 -0.95087 0.00000 0.00007 -0.00033 -0.00026 -0.95113 D40 1.06185 0.00000 0.00004 -0.00059 -0.00055 1.06130 D41 3.10402 0.00000 0.00004 -0.00062 -0.00057 3.10344 D42 -1.13002 0.00000 0.00005 -0.00060 -0.00056 -1.13057 D43 1.79963 0.00000 0.00010 0.00019 0.00029 1.79993 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.246953D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4276 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5184 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5132 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4657 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.422 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3003 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7273 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4285 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0434 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7134 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4199 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4558 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9622 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1959 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6865 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7575 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2323 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8283 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9315 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5748 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9219 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2964 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.9681 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8915 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3886 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3492 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.3426 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9661 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.4381 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.7181 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.4833 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4661 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7978 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6841 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.462 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8947 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.557 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5035 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5891 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.2807 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.1738 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4575 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.3139 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8594 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.5093 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4043 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.1412 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.7725 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4675 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.0744 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -176.2683 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.962 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.4962 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.6977 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -58.923 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.4648 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 62.3413 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 67.1538 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -54.0325 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.1216 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -53.0226 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.2081 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 58.2888 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 68.7657 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -56.4198 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -179.923 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -175.0453 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 59.7692 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -63.734 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.0901 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.5625 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.3258 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.7844 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.563 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.7997 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.065 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.2824 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.4809 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 60.8398 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.847 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.7451 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 103.1115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615689 2.504855 0.114166 2 6 0 2.039050 1.565799 -0.242861 3 1 0 2.216626 1.647285 -1.315864 4 1 0 2.991539 1.405879 0.257319 5 6 0 1.087845 0.422102 0.050570 6 1 0 0.891505 0.365971 1.125485 7 6 0 -0.225190 0.558221 -0.705620 8 1 0 -0.021783 0.522612 -1.778097 9 1 0 -0.650931 1.538428 -0.488748 10 6 0 -1.259160 -0.507761 -0.389328 11 1 0 -0.830538 -1.500735 -0.513947 12 6 0 -2.533907 -0.363659 -1.191836 13 1 0 -2.309809 -0.472163 -2.252437 14 1 0 -2.978408 0.616921 -1.027708 15 1 0 -3.255613 -1.129251 -0.911850 16 8 0 1.624303 -0.831765 -0.371575 17 8 0 2.751340 -1.137935 0.439617 18 1 0 2.384086 -1.796991 1.037681 19 8 0 -1.573046 -0.504254 1.042320 20 8 0 -2.068942 0.629322 1.442154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090197 0.000000 3 H 1.772439 1.090646 0.000000 4 H 1.766693 1.087653 1.770218 0.000000 5 C 2.149540 1.516224 2.154614 2.152815 0.000000 6 H 2.474274 2.151469 3.059067 2.499052 1.094140 7 C 2.801833 2.521139 2.742430 3.463108 1.521319 8 H 3.192376 2.773486 2.547357 3.742084 2.141355 9 H 2.536741 2.701335 2.986446 3.720453 2.135507 10 C 4.194535 3.898628 4.193303 4.706231 2.562536 11 H 4.735326 4.208522 4.454022 4.863284 2.774199 12 C 5.210869 5.053246 5.160121 5.980122 3.908719 13 H 5.465618 5.206175 5.085061 6.158750 4.200905 14 H 5.096459 5.166356 5.304061 6.157435 4.211300 15 H 6.163523 5.978654 6.149617 6.842569 4.711537 16 O 3.371803 2.436575 2.718127 2.696645 1.427647 17 O 3.829562 2.878075 3.335428 2.561624 2.313502 18 H 4.466452 3.614858 4.174955 3.352065 2.752999 19 O 4.481544 4.357069 4.954974 5.010017 2.986980 20 O 4.342543 4.537827 5.197020 5.255030 3.456118 6 7 8 9 10 6 H 0.000000 7 C 2.153349 0.000000 8 H 3.047855 1.092176 0.000000 9 H 2.521807 1.090456 1.757877 0.000000 10 C 2.771900 1.518372 2.126370 2.136988 0.000000 11 H 3.022873 2.154643 2.519146 3.044570 1.088689 12 C 4.199498 2.533070 2.727626 2.767285 1.513196 13 H 4.728767 2.792843 2.539613 3.147213 2.139230 14 H 4.435701 2.772615 3.051820 2.560625 2.151337 15 H 4.856441 3.474702 3.733188 3.752318 2.155250 16 O 2.052499 2.337578 2.553868 3.287588 2.901664 17 O 2.488199 3.612235 3.919935 4.427215 4.143475 18 H 2.629432 3.923575 4.370054 4.760917 4.119674 19 O 2.614999 2.449666 3.378702 2.714225 1.465658 20 O 2.988960 2.831504 3.817364 2.562345 2.302831 11 12 13 14 15 11 H 0.000000 12 C 2.157299 0.000000 13 H 2.503707 1.089434 0.000000 14 H 3.059700 1.089062 1.770054 0.000000 15 H 2.485421 1.088753 1.767338 1.771830 0.000000 16 O 2.548340 4.264113 4.375407 4.869717 4.918737 17 O 3.724347 5.585247 5.771104 6.169487 6.157112 18 H 3.581777 5.586756 5.883255 6.232908 6.004395 19 O 1.991547 2.436078 3.376281 2.741732 2.653382 20 O 3.145969 2.853087 3.862808 2.632014 3.168928 16 17 18 19 20 16 O 0.000000 17 O 1.421966 0.000000 18 H 1.869474 0.962762 0.000000 19 O 3.511325 4.411929 4.162941 0.000000 20 O 4.366285 5.231004 5.087244 1.300298 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.629401 2.413763 0.679082 2 6 0 2.043551 1.577676 0.115196 3 1 0 2.217946 1.900222 -0.911964 4 1 0 2.996451 1.300956 0.560612 5 6 0 1.083808 0.404257 0.145476 6 1 0 0.890870 0.106101 1.180377 7 6 0 -0.230745 0.718803 -0.552680 8 1 0 -0.031505 0.927029 -1.606148 9 1 0 -0.647433 1.626914 -0.115872 10 6 0 -1.272513 -0.383546 -0.481985 11 1 0 -0.852721 -1.325132 -0.831892 12 6 0 -2.548879 -0.050954 -1.223629 13 1 0 -2.329519 0.083437 -2.282254 14 1 0 -2.984512 0.869678 -0.837990 15 1 0 -3.275996 -0.854857 -1.121535 16 8 0 1.608164 -0.724346 -0.554155 17 8 0 2.735493 -1.215626 0.159820 18 1 0 2.364854 -1.990900 0.593972 19 8 0 -1.581207 -0.704060 0.914486 20 8 0 -2.066096 0.312204 1.564766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5411752 0.8749576 0.8638967 ********************************************************************** 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 -- -19.37367 -19.32325 -19.31701 -19.31469 -10.35952 Alpha occ. eigenvalues -- -10.34858 -10.30222 -10.29166 -10.27779 -1.30890 Alpha occ. eigenvalues -- -1.24190 -1.02797 -0.98992 -0.89224 -0.85627 Alpha occ. eigenvalues -- -0.80377 -0.71322 -0.69149 -0.63776 -0.61372 Alpha occ. eigenvalues -- -0.60764 -0.59632 -0.58398 -0.55110 -0.52082 Alpha occ. eigenvalues -- -0.51014 -0.49879 -0.49196 -0.48522 -0.47806 Alpha occ. eigenvalues -- -0.45535 -0.44235 -0.42482 -0.39001 -0.36862 Alpha occ. eigenvalues -- -0.36578 -0.36371 Alpha virt. eigenvalues -- 0.03005 0.03396 0.03593 0.04409 0.05164 Alpha virt. eigenvalues -- 0.05438 0.05794 0.06728 0.07249 0.08088 Alpha virt. eigenvalues -- 0.08414 0.09250 0.10187 0.10779 0.11003 Alpha virt. eigenvalues -- 0.11070 0.12108 0.12528 0.12999 0.13492 Alpha virt. eigenvalues -- 0.13793 0.14205 0.14436 0.14655 0.15519 Alpha virt. eigenvalues -- 0.15978 0.16179 0.16573 0.16756 0.17929 Alpha virt. eigenvalues -- 0.18681 0.19084 0.19644 0.19901 0.20393 Alpha virt. eigenvalues -- 0.21137 0.21594 0.22119 0.22375 0.23171 Alpha virt. eigenvalues -- 0.23745 0.24307 0.24576 0.24891 0.25284 Alpha virt. eigenvalues -- 0.26107 0.26336 0.26921 0.27894 0.28456 Alpha virt. eigenvalues -- 0.28527 0.29053 0.29197 0.29503 0.29755 Alpha virt. eigenvalues -- 0.30499 0.31264 0.32011 0.32669 0.32893 Alpha virt. eigenvalues -- 0.33668 0.34085 0.34454 0.34792 0.35025 Alpha virt. eigenvalues -- 0.36165 0.36701 0.37167 0.37430 0.37942 Alpha virt. eigenvalues -- 0.38424 0.38750 0.39367 0.39753 0.40094 Alpha virt. eigenvalues -- 0.40658 0.41022 0.41513 0.42177 0.42657 Alpha virt. eigenvalues -- 0.43405 0.43789 0.43940 0.44020 0.44714 Alpha virt. eigenvalues -- 0.44866 0.45535 0.45584 0.46152 0.46301 Alpha virt. eigenvalues -- 0.46777 0.47235 0.48494 0.48569 0.49727 Alpha virt. eigenvalues -- 0.50519 0.50985 0.51264 0.51488 0.51783 Alpha virt. eigenvalues -- 0.52360 0.53627 0.53787 0.54182 0.54696 Alpha virt. eigenvalues -- 0.55800 0.56310 0.56931 0.57451 0.58652 Alpha virt. eigenvalues -- 0.58996 0.59671 0.60447 0.60671 0.61065 Alpha virt. eigenvalues -- 0.61997 0.62857 0.63716 0.64986 0.65281 Alpha virt. eigenvalues -- 0.65366 0.67814 0.68008 0.68960 0.69835 Alpha virt. eigenvalues -- 0.70375 0.70629 0.71327 0.72825 0.73403 Alpha virt. eigenvalues -- 0.74418 0.74735 0.74962 0.75390 0.76211 Alpha virt. eigenvalues -- 0.76802 0.77440 0.77484 0.78619 0.79386 Alpha virt. eigenvalues -- 0.79792 0.80732 0.81459 0.81810 0.83120 Alpha virt. eigenvalues -- 0.83274 0.83840 0.84503 0.85015 0.85627 Alpha virt. eigenvalues -- 0.86495 0.86886 0.87711 0.88124 0.88463 Alpha virt. eigenvalues -- 0.89102 0.89346 0.90562 0.91325 0.91454 Alpha virt. eigenvalues -- 0.92207 0.92342 0.93869 0.94455 0.94701 Alpha virt. eigenvalues -- 0.95058 0.95774 0.96244 0.96784 0.97101 Alpha virt. eigenvalues -- 0.98365 0.99121 0.99414 1.00302 1.00596 Alpha virt. eigenvalues -- 1.01616 1.02526 1.03306 1.04047 1.04478 Alpha virt. eigenvalues -- 1.04748 1.05552 1.05842 1.06302 1.06834 Alpha virt. eigenvalues -- 1.07989 1.09120 1.09223 1.09869 1.10678 Alpha virt. eigenvalues -- 1.11827 1.12275 1.13214 1.13463 1.14105 Alpha virt. eigenvalues -- 1.14952 1.14990 1.16024 1.16983 1.17722 Alpha virt. eigenvalues -- 1.18458 1.19215 1.19974 1.20845 1.21315 Alpha virt. eigenvalues -- 1.22211 1.22470 1.23457 1.24528 1.25782 Alpha virt. eigenvalues -- 1.26447 1.26841 1.27865 1.28072 1.29432 Alpha virt. eigenvalues -- 1.29962 1.30835 1.31507 1.32214 1.32998 Alpha virt. eigenvalues -- 1.34340 1.35003 1.35440 1.35838 1.37171 Alpha virt. eigenvalues -- 1.37324 1.38744 1.39944 1.40259 1.41655 Alpha virt. eigenvalues -- 1.42811 1.44385 1.44922 1.45395 1.45828 Alpha virt. eigenvalues -- 1.46634 1.47446 1.48326 1.49543 1.49657 Alpha virt. eigenvalues -- 1.50320 1.51613 1.52113 1.52717 1.53924 Alpha virt. eigenvalues -- 1.54143 1.54627 1.55736 1.56734 1.57328 Alpha virt. eigenvalues -- 1.57922 1.58382 1.59081 1.59624 1.60640 Alpha virt. eigenvalues -- 1.60912 1.61143 1.61406 1.62462 1.63864 Alpha virt. eigenvalues -- 1.64979 1.65563 1.67102 1.67868 1.68291 Alpha virt. eigenvalues -- 1.69065 1.70085 1.71071 1.71522 1.72298 Alpha virt. eigenvalues -- 1.72688 1.73917 1.74432 1.74848 1.75327 Alpha virt. eigenvalues -- 1.76215 1.77519 1.78236 1.80305 1.80713 Alpha virt. eigenvalues -- 1.81431 1.81849 1.83590 1.84026 1.85731 Alpha virt. eigenvalues -- 1.85906 1.86977 1.88208 1.88679 1.89030 Alpha virt. eigenvalues -- 1.89666 1.90272 1.92437 1.93076 1.94494 Alpha virt. eigenvalues -- 1.95041 1.96489 1.97185 1.98805 1.99288 Alpha virt. eigenvalues -- 2.01091 2.01544 2.02727 2.04379 2.05401 Alpha virt. eigenvalues -- 2.06199 2.07100 2.08226 2.09589 2.09995 Alpha virt. eigenvalues -- 2.10292 2.10809 2.12052 2.12368 2.12942 Alpha virt. eigenvalues -- 2.15264 2.16540 2.16886 2.17436 2.19140 Alpha virt. eigenvalues -- 2.19340 2.21724 2.22862 2.23304 2.25157 Alpha virt. eigenvalues -- 2.25362 2.26018 2.27830 2.28809 2.29676 Alpha virt. eigenvalues -- 2.31442 2.32480 2.33209 2.35222 2.35519 Alpha virt. eigenvalues -- 2.37002 2.38573 2.39573 2.41303 2.43875 Alpha virt. eigenvalues -- 2.44265 2.45461 2.46016 2.47873 2.49610 Alpha virt. eigenvalues -- 2.51387 2.51861 2.53924 2.55024 2.56601 Alpha virt. eigenvalues -- 2.57669 2.58879 2.62026 2.62679 2.64552 Alpha virt. eigenvalues -- 2.65226 2.65707 2.67402 2.69750 2.71145 Alpha virt. eigenvalues -- 2.72426 2.73674 2.75161 2.77531 2.77739 Alpha virt. eigenvalues -- 2.78876 2.79892 2.83974 2.87588 2.89412 Alpha virt. eigenvalues -- 2.91602 2.92567 2.94320 2.95962 2.98889 Alpha virt. eigenvalues -- 3.01399 3.01969 3.03433 3.04864 3.07038 Alpha virt. eigenvalues -- 3.10496 3.12913 3.13261 3.17053 3.18853 Alpha virt. eigenvalues -- 3.22155 3.23511 3.24184 3.25510 3.26227 Alpha virt. eigenvalues -- 3.30065 3.31216 3.32955 3.33425 3.35013 Alpha virt. eigenvalues -- 3.36438 3.38263 3.39941 3.41461 3.43162 Alpha virt. eigenvalues -- 3.44610 3.45293 3.46287 3.46528 3.47908 Alpha virt. eigenvalues -- 3.48423 3.50035 3.50494 3.52054 3.54130 Alpha virt. eigenvalues -- 3.55390 3.56357 3.58147 3.58850 3.59151 Alpha virt. eigenvalues -- 3.61595 3.63743 3.64521 3.66429 3.66771 Alpha virt. eigenvalues -- 3.68937 3.70273 3.71255 3.71730 3.72996 Alpha virt. eigenvalues -- 3.74588 3.75147 3.76064 3.76554 3.78796 Alpha virt. eigenvalues -- 3.80878 3.82322 3.82579 3.83128 3.85778 Alpha virt. eigenvalues -- 3.88341 3.89860 3.91886 3.92511 3.93747 Alpha virt. eigenvalues -- 3.94474 3.96108 3.97770 3.98270 4.00977 Alpha virt. eigenvalues -- 4.01584 4.02111 4.04477 4.05065 4.05878 Alpha virt. eigenvalues -- 4.07683 4.08093 4.10158 4.11053 4.12121 Alpha virt. eigenvalues -- 4.12873 4.14312 4.14906 4.15641 4.17773 Alpha virt. eigenvalues -- 4.19311 4.19980 4.21089 4.24788 4.25106 Alpha virt. eigenvalues -- 4.27007 4.28696 4.30824 4.34508 4.36703 Alpha virt. eigenvalues -- 4.37354 4.37778 4.39857 4.41627 4.42314 Alpha virt. eigenvalues -- 4.44190 4.44699 4.47219 4.47672 4.49431 Alpha virt. eigenvalues -- 4.51346 4.53473 4.55081 4.55475 4.56729 Alpha virt. eigenvalues -- 4.58733 4.59152 4.60110 4.61046 4.62235 Alpha virt. eigenvalues -- 4.62833 4.63777 4.66850 4.68654 4.70760 Alpha virt. eigenvalues -- 4.71506 4.72942 4.75721 4.78664 4.80648 Alpha virt. eigenvalues -- 4.82660 4.82953 4.84938 4.86747 4.89004 Alpha virt. eigenvalues -- 4.90695 4.93628 4.95346 4.96703 4.98165 Alpha virt. eigenvalues -- 5.00395 5.02270 5.03338 5.04133 5.05460 Alpha virt. eigenvalues -- 5.06997 5.08061 5.09058 5.10821 5.13740 Alpha virt. eigenvalues -- 5.14542 5.15854 5.16269 5.17472 5.19296 Alpha virt. eigenvalues -- 5.19911 5.23175 5.23397 5.24357 5.26341 Alpha virt. eigenvalues -- 5.29084 5.30180 5.32367 5.33344 5.34588 Alpha virt. eigenvalues -- 5.36716 5.40951 5.42236 5.45453 5.46891 Alpha virt. eigenvalues -- 5.48196 5.53380 5.53524 5.56909 5.59852 Alpha virt. eigenvalues -- 5.62361 5.63912 5.65493 5.67446 5.70300 Alpha virt. eigenvalues -- 5.74887 5.82353 5.83475 5.84792 5.86558 Alpha virt. eigenvalues -- 5.89234 5.90900 5.94377 5.95206 5.96006 Alpha virt. eigenvalues -- 5.98588 6.03049 6.04040 6.07593 6.11114 Alpha virt. eigenvalues -- 6.14111 6.19383 6.25434 6.26675 6.28036 Alpha virt. eigenvalues -- 6.30641 6.31552 6.36679 6.38560 6.41323 Alpha virt. eigenvalues -- 6.45634 6.47372 6.50472 6.51116 6.54713 Alpha virt. eigenvalues -- 6.56427 6.58031 6.59731 6.63097 6.64861 Alpha virt. eigenvalues -- 6.65786 6.69449 6.71309 6.71604 6.76776 Alpha virt. eigenvalues -- 6.80311 6.81412 6.82354 6.89823 6.90729 Alpha virt. eigenvalues -- 6.93167 6.94846 6.96719 7.00756 7.02833 Alpha virt. eigenvalues -- 7.04330 7.08528 7.11748 7.15319 7.17275 Alpha virt. eigenvalues -- 7.19793 7.24796 7.27035 7.29980 7.34747 Alpha virt. eigenvalues -- 7.39234 7.46169 7.48264 7.64266 7.73886 Alpha virt. eigenvalues -- 7.78357 7.81532 7.96857 8.22833 8.27997 Alpha virt. eigenvalues -- 8.37907 13.43768 14.83755 15.33639 15.59815 Alpha virt. eigenvalues -- 17.25871 17.62342 17.77919 18.15567 19.19696 Beta occ. eigenvalues -- -19.36468 -19.31701 -19.31470 -19.30652 -10.35986 Beta occ. eigenvalues -- -10.34859 -10.30201 -10.29143 -10.27779 -1.28036 Beta occ. eigenvalues -- -1.24189 -1.02741 -0.96433 -0.88227 -0.85030 Beta occ. eigenvalues -- -0.80287 -0.70973 -0.68458 -0.63598 -0.60693 Beta occ. eigenvalues -- -0.59305 -0.58865 -0.55471 -0.54308 -0.50892 Beta occ. eigenvalues -- -0.50691 -0.49256 -0.48687 -0.48328 -0.46845 Beta occ. eigenvalues -- -0.44868 -0.43802 -0.41910 -0.38975 -0.36391 Beta occ. eigenvalues -- -0.34966 Beta virt. eigenvalues -- -0.03346 0.03016 0.03401 0.03604 0.04458 Beta virt. eigenvalues -- 0.05171 0.05451 0.05843 0.06728 0.07279 Beta virt. eigenvalues -- 0.08095 0.08454 0.09320 0.10206 0.10792 Beta virt. eigenvalues -- 0.11017 0.11101 0.12144 0.12548 0.13074 Beta virt. eigenvalues -- 0.13532 0.13817 0.14238 0.14495 0.14755 Beta virt. eigenvalues -- 0.15543 0.16049 0.16278 0.16656 0.16833 Beta virt. eigenvalues -- 0.18209 0.18759 0.19138 0.19678 0.19995 Beta virt. eigenvalues -- 0.20416 0.21157 0.21640 0.22168 0.22395 Beta virt. eigenvalues -- 0.23304 0.23968 0.24574 0.24647 0.25190 Beta virt. eigenvalues -- 0.25351 0.26340 0.26395 0.26977 0.27995 Beta virt. eigenvalues -- 0.28492 0.28631 0.29072 0.29482 0.29789 Beta virt. eigenvalues -- 0.29854 0.30589 0.31311 0.32178 0.32685 Beta virt. eigenvalues -- 0.32919 0.33681 0.34135 0.34473 0.34828 Beta virt. eigenvalues -- 0.35045 0.36197 0.36727 0.37182 0.37442 Beta virt. eigenvalues -- 0.37952 0.38482 0.38763 0.39395 0.39796 Beta virt. eigenvalues -- 0.40117 0.40688 0.41031 0.41599 0.42271 Beta virt. eigenvalues -- 0.42679 0.43404 0.43852 0.43955 0.44029 Beta virt. eigenvalues -- 0.44743 0.44871 0.45567 0.45613 0.46176 Beta virt. eigenvalues -- 0.46298 0.46855 0.47246 0.48509 0.48598 Beta virt. eigenvalues -- 0.49739 0.50549 0.51009 0.51281 0.51502 Beta virt. eigenvalues -- 0.51830 0.52391 0.53664 0.53781 0.54209 Beta virt. eigenvalues -- 0.54707 0.55810 0.56343 0.57020 0.57503 Beta virt. eigenvalues -- 0.58650 0.59082 0.59708 0.60485 0.60719 Beta virt. eigenvalues -- 0.61085 0.62039 0.62888 0.63793 0.65077 Beta virt. eigenvalues -- 0.65295 0.65433 0.67874 0.68098 0.69003 Beta virt. eigenvalues -- 0.69848 0.70446 0.70750 0.71408 0.72940 Beta virt. eigenvalues -- 0.73449 0.74418 0.74771 0.75044 0.75406 Beta virt. eigenvalues -- 0.76330 0.76820 0.77511 0.77632 0.78754 Beta virt. eigenvalues -- 0.79476 0.79978 0.80927 0.81597 0.81855 Beta virt. eigenvalues -- 0.83174 0.83285 0.83866 0.84600 0.85096 Beta virt. eigenvalues -- 0.85665 0.86632 0.87036 0.87730 0.88314 Beta virt. eigenvalues -- 0.88485 0.89138 0.89423 0.90664 0.91355 Beta virt. eigenvalues -- 0.91537 0.92343 0.92545 0.93946 0.94523 Beta virt. eigenvalues -- 0.94746 0.95062 0.95838 0.96397 0.96936 Beta virt. eigenvalues -- 0.97150 0.98522 0.99153 0.99453 1.00419 Beta virt. eigenvalues -- 1.00594 1.01683 1.02572 1.03374 1.04097 Beta virt. eigenvalues -- 1.04531 1.04783 1.05651 1.05886 1.06395 Beta virt. eigenvalues -- 1.06853 1.08006 1.09153 1.09266 1.09909 Beta virt. eigenvalues -- 1.10735 1.11845 1.12338 1.13223 1.13515 Beta virt. eigenvalues -- 1.14120 1.14990 1.15118 1.16075 1.17037 Beta virt. eigenvalues -- 1.17779 1.18499 1.19228 1.20021 1.20881 Beta virt. eigenvalues -- 1.21336 1.22274 1.22506 1.23451 1.24535 Beta virt. eigenvalues -- 1.25833 1.26499 1.26931 1.27940 1.28187 Beta virt. eigenvalues -- 1.29495 1.30039 1.30917 1.31683 1.32267 Beta virt. eigenvalues -- 1.33022 1.34386 1.35066 1.35482 1.35865 Beta virt. eigenvalues -- 1.37243 1.37378 1.38922 1.39939 1.40328 Beta virt. eigenvalues -- 1.41863 1.42889 1.44438 1.44993 1.45452 Beta virt. eigenvalues -- 1.45932 1.46830 1.47498 1.48363 1.49604 Beta virt. eigenvalues -- 1.49774 1.50393 1.51765 1.52251 1.52773 Beta virt. eigenvalues -- 1.53944 1.54223 1.54680 1.55780 1.56854 Beta virt. eigenvalues -- 1.57354 1.57937 1.58418 1.59134 1.59669 Beta virt. eigenvalues -- 1.60733 1.60996 1.61160 1.61460 1.62500 Beta virt. eigenvalues -- 1.63896 1.64992 1.65675 1.67140 1.67911 Beta virt. eigenvalues -- 1.68402 1.69108 1.70182 1.71135 1.71756 Beta virt. eigenvalues -- 1.72353 1.72858 1.74021 1.74498 1.74960 Beta virt. eigenvalues -- 1.75413 1.76258 1.77613 1.78328 1.80424 Beta virt. eigenvalues -- 1.80777 1.81520 1.81906 1.83673 1.84122 Beta virt. eigenvalues -- 1.85781 1.86036 1.87093 1.88342 1.88714 Beta virt. eigenvalues -- 1.89149 1.89788 1.90478 1.92617 1.93244 Beta virt. eigenvalues -- 1.94542 1.95351 1.96686 1.97369 1.99027 Beta virt. eigenvalues -- 1.99433 2.01130 2.01725 2.02807 2.04476 Beta virt. eigenvalues -- 2.05560 2.06382 2.07196 2.08347 2.09690 Beta virt. eigenvalues -- 2.10092 2.10641 2.10995 2.12382 2.12640 Beta virt. eigenvalues -- 2.13145 2.15600 2.16617 2.17459 2.17942 Beta virt. eigenvalues -- 2.19380 2.19594 2.21927 2.23137 2.23370 Beta virt. eigenvalues -- 2.25481 2.25958 2.26494 2.28258 2.29184 Beta virt. eigenvalues -- 2.29941 2.32164 2.32975 2.33755 2.35578 Beta virt. eigenvalues -- 2.35743 2.37267 2.38770 2.40006 2.41458 Beta virt. eigenvalues -- 2.44090 2.44421 2.45658 2.46298 2.48114 Beta virt. eigenvalues -- 2.49771 2.51720 2.52079 2.54227 2.55250 Beta virt. eigenvalues -- 2.56723 2.57860 2.59203 2.62190 2.62840 Beta virt. eigenvalues -- 2.64936 2.65408 2.65947 2.67685 2.69881 Beta virt. eigenvalues -- 2.71455 2.72584 2.74033 2.75596 2.77643 Beta virt. eigenvalues -- 2.77858 2.79064 2.80016 2.84145 2.87821 Beta virt. eigenvalues -- 2.89728 2.91685 2.92907 2.94666 2.96443 Beta virt. eigenvalues -- 2.98997 3.01697 3.02219 3.03537 3.05151 Beta virt. eigenvalues -- 3.07176 3.10718 3.12958 3.13362 3.17316 Beta virt. eigenvalues -- 3.19101 3.22681 3.23605 3.24710 3.25628 Beta virt. eigenvalues -- 3.26427 3.30191 3.31414 3.33380 3.33725 Beta virt. eigenvalues -- 3.35048 3.36821 3.38291 3.40007 3.41542 Beta virt. eigenvalues -- 3.43250 3.44746 3.45469 3.46413 3.46606 Beta virt. eigenvalues -- 3.47986 3.48625 3.50130 3.50526 3.52135 Beta virt. eigenvalues -- 3.54196 3.55570 3.56425 3.58210 3.58938 Beta virt. eigenvalues -- 3.59206 3.61621 3.63839 3.64651 3.66563 Beta virt. eigenvalues -- 3.66914 3.69015 3.70349 3.71369 3.71795 Beta virt. eigenvalues -- 3.73103 3.74634 3.75209 3.76143 3.76567 Beta virt. eigenvalues -- 3.78838 3.80907 3.82378 3.82639 3.83172 Beta virt. eigenvalues -- 3.85842 3.88400 3.89911 3.91922 3.92556 Beta virt. eigenvalues -- 3.93875 3.94485 3.96179 3.97836 3.98310 Beta virt. eigenvalues -- 4.01042 4.01646 4.02165 4.04623 4.05149 Beta virt. eigenvalues -- 4.05916 4.07723 4.08154 4.10191 4.11138 Beta virt. eigenvalues -- 4.12183 4.12928 4.14358 4.14928 4.15680 Beta virt. eigenvalues -- 4.17848 4.19382 4.20043 4.21455 4.24935 Beta virt. eigenvalues -- 4.25197 4.27178 4.28811 4.30879 4.34582 Beta virt. eigenvalues -- 4.36975 4.37501 4.38131 4.40073 4.41912 Beta virt. eigenvalues -- 4.42763 4.44274 4.44788 4.47313 4.47944 Beta virt. eigenvalues -- 4.49517 4.51836 4.53624 4.55129 4.55906 Beta virt. eigenvalues -- 4.57278 4.58908 4.59500 4.60450 4.61128 Beta virt. eigenvalues -- 4.62359 4.63163 4.63817 4.67645 4.68854 Beta virt. eigenvalues -- 4.71174 4.71686 4.73149 4.76377 4.78805 Beta virt. eigenvalues -- 4.80738 4.82707 4.83180 4.85628 4.86898 Beta virt. eigenvalues -- 4.89175 4.90987 4.93809 4.95773 4.96818 Beta virt. eigenvalues -- 4.98247 5.00431 5.02472 5.03379 5.04200 Beta virt. eigenvalues -- 5.05530 5.07071 5.08081 5.09188 5.10852 Beta virt. eigenvalues -- 5.13760 5.14654 5.15868 5.16403 5.17549 Beta virt. eigenvalues -- 5.19404 5.19956 5.23217 5.23462 5.24405 Beta virt. eigenvalues -- 5.26359 5.29115 5.30294 5.32462 5.33489 Beta virt. eigenvalues -- 5.34615 5.36785 5.41038 5.42273 5.45497 Beta virt. eigenvalues -- 5.46915 5.48258 5.53436 5.53558 5.56978 Beta virt. eigenvalues -- 5.59915 5.62437 5.63948 5.65569 5.67904 Beta virt. eigenvalues -- 5.70356 5.75209 5.82655 5.83633 5.84936 Beta virt. eigenvalues -- 5.86734 5.89353 5.91110 5.94434 5.95415 Beta virt. eigenvalues -- 5.97265 5.99726 6.03799 6.04850 6.07948 Beta virt. eigenvalues -- 6.11182 6.14217 6.20133 6.26616 6.29201 Beta virt. eigenvalues -- 6.30048 6.31599 6.32138 6.37889 6.39872 Beta virt. eigenvalues -- 6.41904 6.45816 6.47819 6.51249 6.52323 Beta virt. eigenvalues -- 6.56134 6.56899 6.58605 6.60533 6.64911 Beta virt. eigenvalues -- 6.65146 6.67326 6.70010 6.71715 6.73238 Beta virt. eigenvalues -- 6.76971 6.81011 6.86872 6.87299 6.90022 Beta virt. eigenvalues -- 6.91799 6.93991 6.94902 6.99086 7.02088 Beta virt. eigenvalues -- 7.03445 7.05510 7.08830 7.12047 7.18749 Beta virt. eigenvalues -- 7.19794 7.19957 7.25873 7.27539 7.32245 Beta virt. eigenvalues -- 7.34868 7.40698 7.46411 7.51076 7.64307 Beta virt. eigenvalues -- 7.73939 7.79374 7.81546 7.98220 8.22882 Beta virt. eigenvalues -- 8.28997 8.37908 13.46584 14.83764 15.34583 Beta virt. eigenvalues -- 15.60228 17.25870 17.62356 17.77922 18.15586 Beta virt. eigenvalues -- 19.19741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389200 0.415483 0.001411 -0.021388 0.006793 0.000533 2 C 0.415483 6.280968 0.396199 0.406845 -0.289393 -0.118641 3 H 0.001411 0.396199 0.405033 -0.011499 -0.012460 -0.011060 4 H -0.021388 0.406845 -0.011499 0.394790 -0.029904 -0.031219 5 C 0.006793 -0.289393 -0.012460 -0.029904 5.780457 0.307008 6 H 0.000533 -0.118641 -0.011060 -0.031219 0.307008 0.584219 7 C -0.016711 0.064767 -0.002665 0.007795 -0.109864 -0.053509 8 H -0.005166 -0.048951 -0.023353 -0.009266 -0.051597 0.043170 9 H -0.022679 -0.040772 -0.008199 0.009372 0.017798 -0.029413 10 C 0.013074 -0.020226 -0.000856 -0.004097 0.061590 -0.002003 11 H 0.001134 0.005402 0.000457 -0.000847 -0.019290 0.010526 12 C 0.000585 0.000681 0.001405 0.000799 -0.042626 -0.003514 13 H -0.000318 0.000246 0.000544 0.000231 0.001092 -0.001354 14 H 0.001080 0.003167 0.000027 -0.000121 0.000680 0.001356 15 H 0.000016 -0.000165 0.000009 -0.000004 0.001474 0.000022 16 O -0.000092 0.065117 0.009407 0.006931 -0.103521 -0.033856 17 O 0.004093 0.046418 0.005595 -0.014180 -0.146291 0.015288 18 H -0.001324 -0.013878 0.000344 -0.001947 0.005957 0.030867 19 O -0.001416 0.002205 0.001203 0.001017 0.048324 -0.021356 20 O -0.001537 -0.003491 0.000220 -0.000506 -0.001850 0.012884 7 8 9 10 11 12 1 H -0.016711 -0.005166 -0.022679 0.013074 0.001134 0.000585 2 C 0.064767 -0.048951 -0.040772 -0.020226 0.005402 0.000681 3 H -0.002665 -0.023353 -0.008199 -0.000856 0.000457 0.001405 4 H 0.007795 -0.009266 0.009372 -0.004097 -0.000847 0.000799 5 C -0.109864 -0.051597 0.017798 0.061590 -0.019290 -0.042626 6 H -0.053509 0.043170 -0.029413 -0.002003 0.010526 -0.003514 7 C 6.046858 0.229427 0.327540 -0.212512 -0.048208 0.144284 8 H 0.229427 0.682411 -0.042638 -0.009413 0.006280 -0.054842 9 H 0.327540 -0.042638 0.657262 -0.054245 0.009656 -0.067424 10 C -0.212512 -0.009413 -0.054245 6.141379 0.258632 -0.374212 11 H -0.048208 0.006280 0.009656 0.258632 0.572870 -0.153779 12 C 0.144284 -0.054842 -0.067424 -0.374212 -0.153779 6.434051 13 H 0.008474 -0.019836 0.006140 -0.012301 -0.003407 0.408633 14 H -0.020321 0.003802 -0.043009 -0.038562 -0.006224 0.405011 15 H -0.001000 0.003355 -0.003365 -0.025571 -0.021820 0.435780 16 O 0.060022 -0.014732 -0.007196 -0.013781 -0.019712 0.001471 17 O -0.025440 -0.007196 -0.001626 0.006210 0.004094 0.000210 18 H -0.000757 -0.000796 0.000310 0.000611 0.000452 -0.000330 19 O 0.036224 -0.015859 -0.006666 -0.242904 0.014741 0.060441 20 O -0.060331 0.016935 -0.000945 -0.044907 -0.002293 0.006216 13 14 15 16 17 18 1 H -0.000318 0.001080 0.000016 -0.000092 0.004093 -0.001324 2 C 0.000246 0.003167 -0.000165 0.065117 0.046418 -0.013878 3 H 0.000544 0.000027 0.000009 0.009407 0.005595 0.000344 4 H 0.000231 -0.000121 -0.000004 0.006931 -0.014180 -0.001947 5 C 0.001092 0.000680 0.001474 -0.103521 -0.146291 0.005957 6 H -0.001354 0.001356 0.000022 -0.033856 0.015288 0.030867 7 C 0.008474 -0.020321 -0.001000 0.060022 -0.025440 -0.000757 8 H -0.019836 0.003802 0.003355 -0.014732 -0.007196 -0.000796 9 H 0.006140 -0.043009 -0.003365 -0.007196 -0.001626 0.000310 10 C -0.012301 -0.038562 -0.025571 -0.013781 0.006210 0.000611 11 H -0.003407 -0.006224 -0.021820 -0.019712 0.004094 0.000452 12 C 0.408633 0.405011 0.435780 0.001471 0.000210 -0.000330 13 H 0.360366 -0.010460 -0.006631 -0.000284 0.000054 0.000057 14 H -0.010460 0.411445 -0.008554 0.000739 0.000079 -0.000033 15 H -0.006631 -0.008554 0.386911 -0.000677 -0.000057 -0.000096 16 O -0.000284 0.000739 -0.000677 8.698241 -0.184787 0.022894 17 O 0.000054 0.000079 -0.000057 -0.184787 8.435997 0.193305 18 H 0.000057 -0.000033 -0.000096 0.022894 0.193305 0.589600 19 O -0.003080 0.019126 -0.009474 -0.006151 0.001484 -0.000810 20 O -0.002100 0.020264 0.003897 -0.000156 -0.000159 -0.000047 19 20 1 H -0.001416 -0.001537 2 C 0.002205 -0.003491 3 H 0.001203 0.000220 4 H 0.001017 -0.000506 5 C 0.048324 -0.001850 6 H -0.021356 0.012884 7 C 0.036224 -0.060331 8 H -0.015859 0.016935 9 H -0.006666 -0.000945 10 C -0.242904 -0.044907 11 H 0.014741 -0.002293 12 C 0.060441 0.006216 13 H -0.003080 -0.002100 14 H 0.019126 0.020264 15 H -0.009474 0.003897 16 O -0.006151 -0.000156 17 O 0.001484 -0.000159 18 H -0.000810 -0.000047 19 O 8.679882 -0.295065 20 O -0.295065 8.747396 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000625 0.000446 0.001397 0.000536 0.000989 -0.001406 2 C 0.000446 -0.002262 -0.000987 0.000419 0.001344 0.001183 3 H 0.001397 -0.000987 0.000142 -0.000664 0.001326 -0.000094 4 H 0.000536 0.000419 -0.000664 0.000150 0.000375 0.000054 5 C 0.000989 0.001344 0.001326 0.000375 0.010692 -0.007372 6 H -0.001406 0.001183 -0.000094 0.000054 -0.007372 0.000068 7 C 0.000429 0.002601 0.001799 -0.000719 0.003500 0.002327 8 H -0.003089 -0.003213 -0.004347 -0.000041 -0.022393 0.006328 9 H 0.002597 0.001156 0.001150 -0.000115 0.007047 -0.002291 10 C -0.001330 -0.000771 -0.000055 0.000235 0.000516 0.001796 11 H -0.000092 0.000047 0.000081 -0.000015 0.001934 -0.000507 12 C -0.000282 -0.000386 0.000067 0.000064 0.002253 -0.000163 13 H 0.000016 0.000209 0.000050 -0.000011 0.000568 -0.000095 14 H -0.000101 -0.000146 -0.000037 0.000007 -0.000614 0.000144 15 H 0.000004 -0.000069 -0.000010 0.000006 -0.000005 0.000025 16 O 0.000007 -0.000048 0.000488 0.000313 0.002404 -0.001276 17 O 0.000128 -0.000305 -0.000114 -0.000168 -0.000361 0.000545 18 H -0.000007 0.000026 0.000030 0.000023 0.000382 -0.000393 19 O 0.000647 0.001142 0.000123 0.000119 0.004863 -0.008447 20 O -0.000123 -0.000867 -0.000239 -0.000159 -0.001812 0.006450 7 8 9 10 11 12 1 H 0.000429 -0.003089 0.002597 -0.001330 -0.000092 -0.000282 2 C 0.002601 -0.003213 0.001156 -0.000771 0.000047 -0.000386 3 H 0.001799 -0.004347 0.001150 -0.000055 0.000081 0.000067 4 H -0.000719 -0.000041 -0.000115 0.000235 -0.000015 0.000064 5 C 0.003500 -0.022393 0.007047 0.000516 0.001934 0.002253 6 H 0.002327 0.006328 -0.002291 0.001796 -0.000507 -0.000163 7 C 0.042554 -0.050331 0.007743 -0.000954 -0.000479 0.005120 8 H -0.050331 0.138058 -0.036449 -0.002512 -0.007064 -0.002993 9 H 0.007743 -0.036449 0.008301 -0.003463 0.002145 0.009467 10 C -0.000954 -0.002512 -0.003463 -0.044369 -0.002715 0.019291 11 H -0.000479 -0.007064 0.002145 -0.002715 0.003943 -0.001729 12 C 0.005120 -0.002993 0.009467 0.019291 -0.001729 -0.003681 13 H -0.003322 -0.011829 0.003295 0.004648 0.003974 0.000728 14 H 0.002180 0.005076 -0.001526 0.006892 -0.001166 -0.008269 15 H 0.002388 0.003234 -0.001160 -0.005998 -0.002947 0.001325 16 O 0.000341 -0.006718 0.001780 -0.000733 0.000135 0.000306 17 O 0.000084 0.000146 -0.000273 0.000272 0.000192 0.000123 18 H -0.000150 -0.000176 0.000065 -0.000035 -0.000056 -0.000035 19 O 0.009847 -0.010645 0.004804 -0.005597 0.004139 -0.011757 20 O -0.013538 0.006675 -0.007302 0.027423 0.002549 -0.005951 13 14 15 16 17 18 1 H 0.000016 -0.000101 0.000004 0.000007 0.000128 -0.000007 2 C 0.000209 -0.000146 -0.000069 -0.000048 -0.000305 0.000026 3 H 0.000050 -0.000037 -0.000010 0.000488 -0.000114 0.000030 4 H -0.000011 0.000007 0.000006 0.000313 -0.000168 0.000023 5 C 0.000568 -0.000614 -0.000005 0.002404 -0.000361 0.000382 6 H -0.000095 0.000144 0.000025 -0.001276 0.000545 -0.000393 7 C -0.003322 0.002180 0.002388 0.000341 0.000084 -0.000150 8 H -0.011829 0.005076 0.003234 -0.006718 0.000146 -0.000176 9 H 0.003295 -0.001526 -0.001160 0.001780 -0.000273 0.000065 10 C 0.004648 0.006892 -0.005998 -0.000733 0.000272 -0.000035 11 H 0.003974 -0.001166 -0.002947 0.000135 0.000192 -0.000056 12 C 0.000728 -0.008269 0.001325 0.000306 0.000123 -0.000035 13 H 0.013677 -0.003890 -0.009604 0.000327 -0.000022 0.000005 14 H -0.003890 0.000223 0.003319 -0.000137 0.000027 -0.000004 15 H -0.009604 0.003319 0.010103 -0.000097 0.000006 -0.000006 16 O 0.000327 -0.000137 -0.000097 0.001612 0.000223 0.000084 17 O -0.000022 0.000027 0.000006 0.000223 -0.000294 0.000159 18 H 0.000005 -0.000004 -0.000006 0.000084 0.000159 -0.000039 19 O -0.003205 0.000375 0.005929 0.002194 -0.000252 0.000275 20 O 0.003667 -0.005760 -0.005848 -0.001268 -0.000032 -0.000037 19 20 1 H 0.000647 -0.000123 2 C 0.001142 -0.000867 3 H 0.000123 -0.000239 4 H 0.000119 -0.000159 5 C 0.004863 -0.001812 6 H -0.008447 0.006450 7 C 0.009847 -0.013538 8 H -0.010645 0.006675 9 H 0.004804 -0.007302 10 C -0.005597 0.027423 11 H 0.004139 0.002549 12 C -0.011757 -0.005951 13 H -0.003205 0.003667 14 H 0.000375 -0.005760 15 H 0.005929 -0.005848 16 O 0.002194 -0.001268 17 O -0.000252 -0.000032 18 H 0.000275 -0.000037 19 O 0.470464 -0.169501 20 O -0.169501 0.866433 Mulliken charges and spin densities: 1 2 1 H 0.237231 0.000141 2 C -1.151980 -0.000480 3 H 0.248240 0.000109 4 H 0.297197 0.000410 5 C 0.575622 0.005635 6 H 0.300055 -0.003124 7 C -0.374073 0.011420 8 H 0.318265 -0.002282 9 H 0.300101 -0.003027 10 C 0.574093 -0.007460 11 H 0.391335 0.002370 12 C -1.202839 0.003499 13 H 0.273933 -0.000814 14 H 0.260511 -0.003405 15 H 0.245950 0.000596 16 O -0.479879 -0.000063 17 O -0.333091 0.000083 18 H 0.175621 0.000113 19 O -0.261866 0.295519 20 O -0.394426 0.700760 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369312 0.000180 5 C 0.875677 0.002511 7 C 0.244293 0.006111 10 C 0.965428 -0.005090 12 C -0.422445 -0.000123 16 O -0.479879 -0.000063 17 O -0.157469 0.000196 19 O -0.261866 0.295519 20 O -0.394426 0.700760 Electronic spatial extent (au): = 1490.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3349 Y= 0.0066 Z= -1.2819 Tot= 1.3249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3281 YY= -50.2662 ZZ= -56.6035 XY= 0.6509 XZ= 8.2889 YZ= -2.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5955 YY= 5.4664 ZZ= -0.8709 XY= 0.6509 XZ= 8.2889 YZ= -2.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1943 YYY= -19.8430 ZZZ= -0.1552 XYY= 8.3820 XXY= -3.5691 XXZ= -1.7060 XZZ= 6.7726 YZZ= -3.1278 YYZ= 6.7475 XYZ= -6.2767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.3971 YYYY= -304.8418 ZZZZ= -298.2102 XXXY= -0.7331 XXXZ= 17.3445 YYYX= -41.9842 YYYZ= -6.0519 ZZZX= -0.5850 ZZZY= -4.4566 XXYY= -242.8950 XXZZ= -266.5803 YYZZ= -101.9734 XXYZ= -12.1040 YYXZ= 7.2940 ZZXY= -5.6645 N-N= 4.981041430668D+02 E-N=-2.163192062740D+03 KE= 4.950181493703D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00488 -0.00174 -0.00163 2 C(13) 0.00010 0.11649 0.04157 0.03886 3 H(1) 0.00004 0.17957 0.06407 0.05990 4 H(1) 0.00006 0.25593 0.09132 0.08537 5 C(13) -0.00062 -0.69638 -0.24848 -0.23229 6 H(1) 0.00001 0.02527 0.00902 0.00843 7 C(13) 0.00323 3.62887 1.29487 1.21046 8 H(1) -0.00041 -1.82889 -0.65259 -0.61005 9 H(1) -0.00011 -0.49719 -0.17741 -0.16584 10 C(13) -0.00998 -11.21746 -4.00267 -3.74174 11 H(1) -0.00034 -1.52370 -0.54369 -0.50825 12 C(13) 0.00434 4.88401 1.74274 1.62913 13 H(1) -0.00041 -1.82445 -0.65101 -0.60857 14 H(1) -0.00005 -0.21558 -0.07692 -0.07191 15 H(1) -0.00026 -1.15429 -0.41188 -0.38503 16 O(17) -0.00008 0.05123 0.01828 0.01709 17 O(17) -0.00004 0.02219 0.00792 0.00740 18 H(1) 0.00000 0.00582 0.00208 0.00194 19 O(17) 0.04082 -24.74750 -8.83052 -8.25488 20 O(17) 0.04004 -24.27438 -8.66170 -8.09706 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001731 -0.000128 -0.001603 2 Atom 0.002232 -0.001042 -0.001190 3 Atom 0.001082 -0.000614 -0.000468 4 Atom 0.001858 -0.000840 -0.001018 5 Atom 0.005940 -0.003213 -0.002727 6 Atom 0.012117 -0.005507 -0.006609 7 Atom -0.003506 0.008704 -0.005198 8 Atom -0.001537 -0.002176 0.003712 9 Atom -0.002443 0.001286 0.001158 10 Atom -0.006669 -0.008394 0.015064 11 Atom -0.003994 -0.005929 0.009923 12 Atom 0.001763 -0.008263 0.006501 13 Atom -0.002931 -0.003405 0.006336 14 Atom -0.005027 -0.004004 0.009031 15 Atom -0.000687 -0.004470 0.005158 16 Atom 0.002971 -0.001718 -0.001253 17 Atom 0.002039 -0.001039 -0.001000 18 Atom 0.002112 -0.000751 -0.001361 19 Atom 1.281568 -0.680168 -0.601401 20 Atom 2.350208 -1.186773 -1.163435 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002386 -0.000713 -0.000414 2 Atom 0.001646 -0.001066 -0.000376 3 Atom 0.001067 -0.001225 -0.000583 4 Atom 0.000788 -0.000456 -0.000105 5 Atom 0.002010 -0.003842 -0.000510 6 Atom 0.001855 -0.000618 0.000598 7 Atom 0.014869 -0.008330 -0.004810 8 Atom 0.001574 -0.003698 -0.002134 9 Atom 0.005663 -0.007604 -0.007552 10 Atom 0.000010 -0.006292 -0.001485 11 Atom -0.002656 -0.007579 0.007823 12 Atom -0.011532 0.013246 -0.007023 13 Atom -0.000508 0.000577 -0.000805 14 Atom -0.003298 0.006330 -0.004744 15 Atom 0.002181 0.006738 0.002815 16 Atom -0.000656 -0.002522 0.000347 17 Atom -0.000700 -0.000910 0.000245 18 Atom -0.001548 -0.000524 0.000260 19 Atom 0.625479 0.613421 0.161121 20 Atom 1.113954 1.133119 0.304939 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.964 -0.344 -0.322 0.5176 -0.5797 0.6293 1 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.2574 0.5959 0.7607 Bcc 0.0035 1.864 0.665 0.622 0.8160 0.5557 -0.1592 Baa -0.0017 -0.234 -0.083 -0.078 -0.4230 0.8794 -0.2184 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.1381 0.3008 0.9436 Bcc 0.0032 0.430 0.154 0.144 0.8955 0.3690 -0.2487 Baa -0.0011 -0.610 -0.218 -0.203 0.5471 -0.2112 0.8100 3 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 -0.2211 0.8968 0.3832 Bcc 0.0023 1.211 0.432 0.404 0.8073 0.3887 -0.4440 Baa -0.0011 -0.584 -0.208 -0.195 0.2334 -0.3492 0.9075 4 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.1828 0.9009 0.3937 Bcc 0.0021 1.142 0.408 0.381 0.9551 0.2577 -0.1464 Baa -0.0043 -0.572 -0.204 -0.191 0.3885 -0.3235 0.8628 5 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 -0.0472 0.9281 0.3693 Bcc 0.0078 1.045 0.373 0.348 0.9202 0.1842 -0.3453 Baa -0.0070 -3.717 -1.326 -1.240 0.0730 -0.4560 0.8870 6 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 -0.0776 0.8841 0.4609 Bcc 0.0123 6.577 2.347 2.194 0.9943 0.1025 -0.0292 Baa -0.0156 -2.100 -0.749 -0.700 0.7979 -0.3977 0.4530 7 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 -0.2232 0.5032 0.8349 Bcc 0.0215 2.887 1.030 0.963 0.5600 0.7672 -0.3127 Baa -0.0037 -1.962 -0.700 -0.654 0.8335 -0.4765 0.2796 8 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.3206 0.8293 0.4577 Bcc 0.0064 3.426 1.223 1.143 -0.4500 -0.2919 0.8440 Baa -0.0085 -4.520 -1.613 -1.508 0.7602 0.0596 0.6470 9 H(1) Bbb -0.0056 -3.010 -1.074 -1.004 -0.4213 0.8033 0.4210 Bcc 0.0141 7.530 2.687 2.512 -0.4946 -0.5926 0.6357 Baa -0.0088 -1.181 -0.421 -0.394 0.6172 0.7583 0.2099 10 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 0.7432 -0.6495 0.1607 Bcc 0.0168 2.259 0.806 0.754 -0.2582 -0.0569 0.9644 Baa -0.0092 -4.916 -1.754 -1.640 -0.1763 0.8847 -0.4315 11 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 0.9131 0.3107 0.2639 Bcc 0.0163 8.699 3.104 2.902 -0.3676 0.3475 0.8626 Baa -0.0160 -2.143 -0.765 -0.715 0.5944 0.7978 -0.1011 12 C(13) Bbb -0.0070 -0.934 -0.333 -0.312 -0.4983 0.4641 0.7323 Bcc 0.0229 3.077 1.098 1.026 0.6311 -0.3850 0.6734 Baa -0.0037 -1.997 -0.713 -0.666 0.5097 0.8595 0.0395 13 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.8578 -0.5041 -0.0997 Bcc 0.0064 3.438 1.227 1.147 0.0658 -0.0847 0.9942 Baa -0.0082 -4.371 -1.560 -1.458 0.8642 0.4662 -0.1892 14 H(1) Bbb -0.0051 -2.721 -0.971 -0.908 -0.3516 0.8286 0.4357 Bcc 0.0133 7.091 2.530 2.365 0.3599 -0.3100 0.8800 Baa -0.0055 -2.936 -1.048 -0.979 -0.5778 0.8016 0.1535 15 H(1) Bbb -0.0049 -2.626 -0.937 -0.876 0.6145 0.5510 -0.5646 Bcc 0.0104 5.563 1.985 1.856 0.5372 0.2319 0.8110 Baa -0.0024 0.176 0.063 0.059 0.4165 -0.0578 0.9073 16 O(17) Bbb -0.0018 0.131 0.047 0.044 0.1363 0.9907 0.0005 Bcc 0.0042 -0.307 -0.109 -0.102 0.8989 -0.1235 -0.4205 Baa -0.0013 0.093 0.033 0.031 0.1315 -0.4938 0.8596 17 O(17) Bbb -0.0012 0.085 0.030 0.028 0.3085 0.8444 0.4379 Bcc 0.0024 -0.177 -0.063 -0.059 0.9421 -0.2076 -0.2634 Baa -0.0015 -0.781 -0.279 -0.261 -0.1510 -0.6115 0.7767 18 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 0.3926 0.6840 0.6148 Bcc 0.0029 1.531 0.546 0.511 0.9072 -0.3978 -0.1368 Baa -0.8658 62.649 22.355 20.898 -0.3227 0.9287 0.1828 19 O(17) Bbb -0.7773 56.245 20.070 18.761 -0.2035 -0.2567 0.9448 Bcc 1.6431 -118.895 -42.425 -39.659 0.9244 0.2677 0.2718 Baa -1.5229 110.195 39.320 36.757 -0.3759 0.7413 0.5561 20 O(17) Bbb -1.4794 107.045 38.196 35.707 -0.0532 -0.6163 0.7857 Bcc 3.0022 -217.240 -77.517 -72.464 0.9251 0.2657 0.2711 --------------------------------------------------------------------------------- 1\1\GINC-NODE373\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.6156888 579,2.5048551582,0.1141660409\C,2.0390503185,1.5657992422,-0.242861480 8\H,2.2166264298,1.6472846079,-1.3158642361\H,2.9915385,1.4058791407,0 .2573190501\C,1.0878451244,0.4221024339,0.050569647\H,0.8915051836,0.3 65971395,1.1254845684\C,-0.2251898441,0.5582206585,-0.7056201616\H,-0. 0217834994,0.5226122585,-1.7780973305\H,-0.650931138,1.53842779,-0.488 7477806\C,-1.259160497,-0.5077611841,-0.3893282562\H,-0.8305382381,-1. 5007353045,-0.5139472299\C,-2.5339069125,-0.363658952,-1.1918360479\H, -2.3098089431,-0.4721629947,-2.2524369018\H,-2.9784076606,0.6169213343 ,-1.0277078617\H,-3.2556132777,-1.1292507905,-0.9118504323\O,1.6243027 096,-0.8317650903,-0.3715752096\O,2.7513401967,-1.1379351525,0.4396171 863\H,2.3840857954,-1.79699093,1.0376811691\O,-1.5730459861,-0.5042542 34,1.0423201491\O,-2.0689421193,0.6293216133,1.4421541181\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8668611\S2=0.754617\S2-1=0.\S2A=0.7500 14\RMSD=5.743e-09\RMSF=1.215e-05\Dipole=-0.1290227,-0.113505,-0.492110 5\Quadrupole=-3.4902379,3.1856375,0.3046004,1.8281259,5.8966122,-2.332 0904\PG=C01 [X(C5H11O4)]\\@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 2 days 0 hours 17 minutes 21.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:36:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r011.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6156888579,2.5048551582,0.1141660409 C,0,2.0390503185,1.5657992422,-0.2428614808 H,0,2.2166264298,1.6472846079,-1.3158642361 H,0,2.9915385,1.4058791407,0.2573190501 C,0,1.0878451244,0.4221024339,0.050569647 H,0,0.8915051836,0.365971395,1.1254845684 C,0,-0.2251898441,0.5582206585,-0.7056201616 H,0,-0.0217834994,0.5226122585,-1.7780973305 H,0,-0.650931138,1.53842779,-0.4887477806 C,0,-1.259160497,-0.5077611841,-0.3893282562 H,0,-0.8305382381,-1.5007353045,-0.5139472299 C,0,-2.5339069125,-0.363658952,-1.1918360479 H,0,-2.3098089431,-0.4721629947,-2.2524369018 H,0,-2.9784076606,0.6169213343,-1.0277078617 H,0,-3.2556132777,-1.1292507905,-0.9118504323 O,0,1.6243027096,-0.8317650903,-0.3715752096 O,0,2.7513401967,-1.1379351525,0.4396171863 H,0,2.3840857954,-1.79699093,1.0376811691 O,0,-1.5730459861,-0.504254234,1.0423201491 O,0,-2.0689421193,0.6293216133,1.4421541181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5162 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5213 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4276 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0922 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5184 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5132 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4657 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.422 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9628 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3003 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7273 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4285 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0434 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7134 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4199 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4558 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9622 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1959 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.6865 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7575 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.2323 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.8283 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9315 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.5748 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.9219 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2964 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.9681 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.8915 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.3886 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.3492 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.3426 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.9661 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.4381 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.7181 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.4833 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.4661 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7978 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6841 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.462 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8947 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.557 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5035 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.5891 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.2807 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.1738 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -178.4575 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.3139 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.8594 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 61.5093 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.4043 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.1412 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.7725 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.4675 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -54.0744 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -176.2683 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -174.962 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 68.4962 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.6977 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -58.923 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -175.4648 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 62.3413 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 67.1538 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -54.0325 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.1216 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -53.0226 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -178.2081 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 58.2888 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 68.7657 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -56.4198 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -179.923 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -175.0453 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 59.7692 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -63.734 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.0901 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.5625 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -178.3258 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -62.7844 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 177.563 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 56.7997 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -174.065 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 66.2824 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -54.4809 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 60.8398 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 177.847 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -64.7451 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 103.1115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.615689 2.504855 0.114166 2 6 0 2.039050 1.565799 -0.242861 3 1 0 2.216626 1.647285 -1.315864 4 1 0 2.991539 1.405879 0.257319 5 6 0 1.087845 0.422102 0.050570 6 1 0 0.891505 0.365971 1.125485 7 6 0 -0.225190 0.558221 -0.705620 8 1 0 -0.021783 0.522612 -1.778097 9 1 0 -0.650931 1.538428 -0.488748 10 6 0 -1.259160 -0.507761 -0.389328 11 1 0 -0.830538 -1.500735 -0.513947 12 6 0 -2.533907 -0.363659 -1.191836 13 1 0 -2.309809 -0.472163 -2.252437 14 1 0 -2.978408 0.616921 -1.027708 15 1 0 -3.255613 -1.129251 -0.911850 16 8 0 1.624303 -0.831765 -0.371575 17 8 0 2.751340 -1.137935 0.439617 18 1 0 2.384086 -1.796991 1.037681 19 8 0 -1.573046 -0.504254 1.042320 20 8 0 -2.068942 0.629322 1.442154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090197 0.000000 3 H 1.772439 1.090646 0.000000 4 H 1.766693 1.087653 1.770218 0.000000 5 C 2.149540 1.516224 2.154614 2.152815 0.000000 6 H 2.474274 2.151469 3.059067 2.499052 1.094140 7 C 2.801833 2.521139 2.742430 3.463108 1.521319 8 H 3.192376 2.773486 2.547357 3.742084 2.141355 9 H 2.536741 2.701335 2.986446 3.720453 2.135507 10 C 4.194535 3.898628 4.193303 4.706231 2.562536 11 H 4.735326 4.208522 4.454022 4.863284 2.774199 12 C 5.210869 5.053246 5.160121 5.980122 3.908719 13 H 5.465618 5.206175 5.085061 6.158750 4.200905 14 H 5.096459 5.166356 5.304061 6.157435 4.211300 15 H 6.163523 5.978654 6.149617 6.842569 4.711537 16 O 3.371803 2.436575 2.718127 2.696645 1.427647 17 O 3.829562 2.878075 3.335428 2.561624 2.313502 18 H 4.466452 3.614858 4.174955 3.352065 2.752999 19 O 4.481544 4.357069 4.954974 5.010017 2.986980 20 O 4.342543 4.537827 5.197020 5.255030 3.456118 6 7 8 9 10 6 H 0.000000 7 C 2.153349 0.000000 8 H 3.047855 1.092176 0.000000 9 H 2.521807 1.090456 1.757877 0.000000 10 C 2.771900 1.518372 2.126370 2.136988 0.000000 11 H 3.022873 2.154643 2.519146 3.044570 1.088689 12 C 4.199498 2.533070 2.727626 2.767285 1.513196 13 H 4.728767 2.792843 2.539613 3.147213 2.139230 14 H 4.435701 2.772615 3.051820 2.560625 2.151337 15 H 4.856441 3.474702 3.733188 3.752318 2.155250 16 O 2.052499 2.337578 2.553868 3.287588 2.901664 17 O 2.488199 3.612235 3.919935 4.427215 4.143475 18 H 2.629432 3.923575 4.370054 4.760917 4.119674 19 O 2.614999 2.449666 3.378702 2.714225 1.465658 20 O 2.988960 2.831504 3.817364 2.562345 2.302831 11 12 13 14 15 11 H 0.000000 12 C 2.157299 0.000000 13 H 2.503707 1.089434 0.000000 14 H 3.059700 1.089062 1.770054 0.000000 15 H 2.485421 1.088753 1.767338 1.771830 0.000000 16 O 2.548340 4.264113 4.375407 4.869717 4.918737 17 O 3.724347 5.585247 5.771104 6.169487 6.157112 18 H 3.581777 5.586756 5.883255 6.232908 6.004395 19 O 1.991547 2.436078 3.376281 2.741732 2.653382 20 O 3.145969 2.853087 3.862808 2.632014 3.168928 16 17 18 19 20 16 O 0.000000 17 O 1.421966 0.000000 18 H 1.869474 0.962762 0.000000 19 O 3.511325 4.411929 4.162941 0.000000 20 O 4.366285 5.231004 5.087244 1.300298 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.629401 2.413763 0.679082 2 6 0 2.043551 1.577676 0.115196 3 1 0 2.217946 1.900222 -0.911964 4 1 0 2.996451 1.300956 0.560612 5 6 0 1.083808 0.404257 0.145476 6 1 0 0.890870 0.106101 1.180377 7 6 0 -0.230745 0.718803 -0.552680 8 1 0 -0.031505 0.927029 -1.606148 9 1 0 -0.647433 1.626914 -0.115872 10 6 0 -1.272513 -0.383546 -0.481985 11 1 0 -0.852721 -1.325132 -0.831892 12 6 0 -2.548879 -0.050954 -1.223629 13 1 0 -2.329519 0.083437 -2.282254 14 1 0 -2.984512 0.869678 -0.837990 15 1 0 -3.275996 -0.854857 -1.121535 16 8 0 1.608164 -0.724346 -0.554155 17 8 0 2.735493 -1.215626 0.159820 18 1 0 2.364854 -1.990900 0.593972 19 8 0 -1.581207 -0.704060 0.914486 20 8 0 -2.066096 0.312204 1.564766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5411752 0.8749576 0.8638967 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 498.1158096566 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 = 498.1041430668 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.53D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r011.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 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866861110 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, 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 0.83503301D+02 **** Warning!!: The largest beta MO coefficient is 0.84347247D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.02D+01 9.96D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.87D+00 4.80D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.56D-01 8.18D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-02 1.26D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-04 1.20D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-06 1.14D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-08 1.01D-05. 43 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-10 8.16D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-12 6.51D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 7.56D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.26D-15 2.63D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.57D-15 4.18D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.73D-15 4.31D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.76D-15 5.57D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 6.20D-15 7.33D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 4.35D-15 4.84D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 3.48D-15 4.75D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.97D-15 6.25D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 7.10D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 5.93D-15 5.32D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 6.33D-15 4.62D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 3.21D-15 4.06D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 7.53D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 9.70D-15 7.37D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D-15 5.82D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 6.68D-15 5.63D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 3.19D-15 4.42D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 8.84D-15 8.95D-09. 3 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 5.35D-15 5.29D-09. 3 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 5.29D-15 4.91D-09. 3 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.01D-09. 3 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-15 2.47D-09. 3 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 3.82D-15 3.05D-09. 3 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 7.87D-15 4.34D-09. 3 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 5.90D-15 4.15D-09. 3 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-15 2.49D-09. 3 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 6.60D-15 4.95D-09. 3 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 7.33D-15 4.64D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 5.59D-15 5.50D-09. 3 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 8.91D-15 6.09D-09. 3 vectors produced by pass 40 Test12= 7.31D-14 1.59D-09 XBig12= 6.73D-15 4.43D-09. 2 vectors produced by pass 41 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 564 with 63 vectors. Isotropic polarizability for W= 0.000000 82.88 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 -- -19.37367 -19.32325 -19.31701 -19.31469 -10.35952 Alpha occ. eigenvalues -- -10.34858 -10.30222 -10.29166 -10.27779 -1.30890 Alpha occ. eigenvalues -- -1.24190 -1.02797 -0.98992 -0.89224 -0.85627 Alpha occ. eigenvalues -- -0.80377 -0.71322 -0.69149 -0.63776 -0.61372 Alpha occ. eigenvalues -- -0.60764 -0.59632 -0.58398 -0.55110 -0.52082 Alpha occ. eigenvalues -- -0.51014 -0.49879 -0.49196 -0.48522 -0.47806 Alpha occ. eigenvalues -- -0.45535 -0.44235 -0.42482 -0.39001 -0.36862 Alpha occ. eigenvalues -- -0.36578 -0.36371 Alpha virt. eigenvalues -- 0.03005 0.03396 0.03593 0.04409 0.05164 Alpha virt. eigenvalues -- 0.05438 0.05794 0.06728 0.07249 0.08088 Alpha virt. eigenvalues -- 0.08414 0.09250 0.10187 0.10779 0.11003 Alpha virt. eigenvalues -- 0.11070 0.12108 0.12528 0.12999 0.13492 Alpha virt. eigenvalues -- 0.13793 0.14205 0.14436 0.14655 0.15519 Alpha virt. eigenvalues -- 0.15978 0.16179 0.16573 0.16756 0.17929 Alpha virt. eigenvalues -- 0.18681 0.19084 0.19644 0.19901 0.20393 Alpha virt. eigenvalues -- 0.21137 0.21594 0.22119 0.22375 0.23171 Alpha virt. eigenvalues -- 0.23745 0.24307 0.24576 0.24891 0.25284 Alpha virt. eigenvalues -- 0.26107 0.26336 0.26921 0.27894 0.28456 Alpha virt. eigenvalues -- 0.28527 0.29053 0.29197 0.29503 0.29755 Alpha virt. eigenvalues -- 0.30499 0.31264 0.32011 0.32669 0.32893 Alpha virt. eigenvalues -- 0.33668 0.34085 0.34454 0.34792 0.35025 Alpha virt. eigenvalues -- 0.36165 0.36701 0.37167 0.37430 0.37942 Alpha virt. eigenvalues -- 0.38424 0.38750 0.39367 0.39753 0.40094 Alpha virt. eigenvalues -- 0.40658 0.41022 0.41513 0.42177 0.42657 Alpha virt. eigenvalues -- 0.43405 0.43789 0.43940 0.44020 0.44714 Alpha virt. eigenvalues -- 0.44866 0.45535 0.45584 0.46152 0.46301 Alpha virt. eigenvalues -- 0.46777 0.47235 0.48494 0.48569 0.49727 Alpha virt. eigenvalues -- 0.50519 0.50985 0.51264 0.51488 0.51783 Alpha virt. eigenvalues -- 0.52360 0.53627 0.53787 0.54182 0.54696 Alpha virt. eigenvalues -- 0.55800 0.56310 0.56931 0.57451 0.58652 Alpha virt. eigenvalues -- 0.58996 0.59671 0.60447 0.60671 0.61065 Alpha virt. eigenvalues -- 0.61997 0.62857 0.63716 0.64986 0.65281 Alpha virt. eigenvalues -- 0.65366 0.67814 0.68008 0.68960 0.69835 Alpha virt. eigenvalues -- 0.70375 0.70629 0.71327 0.72825 0.73403 Alpha virt. eigenvalues -- 0.74418 0.74735 0.74962 0.75390 0.76211 Alpha virt. eigenvalues -- 0.76802 0.77440 0.77484 0.78619 0.79386 Alpha virt. eigenvalues -- 0.79792 0.80732 0.81459 0.81810 0.83120 Alpha virt. eigenvalues -- 0.83274 0.83840 0.84503 0.85015 0.85627 Alpha virt. eigenvalues -- 0.86495 0.86886 0.87711 0.88124 0.88463 Alpha virt. eigenvalues -- 0.89102 0.89346 0.90562 0.91325 0.91454 Alpha virt. eigenvalues -- 0.92207 0.92342 0.93869 0.94455 0.94701 Alpha virt. eigenvalues -- 0.95058 0.95774 0.96244 0.96784 0.97101 Alpha virt. eigenvalues -- 0.98365 0.99121 0.99414 1.00302 1.00596 Alpha virt. eigenvalues -- 1.01616 1.02526 1.03306 1.04047 1.04478 Alpha virt. eigenvalues -- 1.04748 1.05552 1.05842 1.06302 1.06834 Alpha virt. eigenvalues -- 1.07989 1.09120 1.09223 1.09869 1.10678 Alpha virt. eigenvalues -- 1.11827 1.12275 1.13214 1.13463 1.14105 Alpha virt. eigenvalues -- 1.14952 1.14990 1.16024 1.16983 1.17722 Alpha virt. eigenvalues -- 1.18458 1.19215 1.19974 1.20845 1.21315 Alpha virt. eigenvalues -- 1.22211 1.22470 1.23457 1.24528 1.25782 Alpha virt. eigenvalues -- 1.26447 1.26841 1.27865 1.28072 1.29432 Alpha virt. eigenvalues -- 1.29962 1.30835 1.31507 1.32214 1.32998 Alpha virt. eigenvalues -- 1.34340 1.35003 1.35440 1.35838 1.37171 Alpha virt. eigenvalues -- 1.37324 1.38744 1.39944 1.40259 1.41655 Alpha virt. eigenvalues -- 1.42811 1.44385 1.44922 1.45395 1.45828 Alpha virt. eigenvalues -- 1.46634 1.47446 1.48326 1.49543 1.49657 Alpha virt. eigenvalues -- 1.50320 1.51613 1.52113 1.52717 1.53924 Alpha virt. eigenvalues -- 1.54143 1.54627 1.55736 1.56734 1.57328 Alpha virt. eigenvalues -- 1.57922 1.58382 1.59081 1.59624 1.60640 Alpha virt. eigenvalues -- 1.60912 1.61143 1.61406 1.62462 1.63864 Alpha virt. eigenvalues -- 1.64979 1.65563 1.67102 1.67868 1.68291 Alpha virt. eigenvalues -- 1.69065 1.70085 1.71071 1.71522 1.72298 Alpha virt. eigenvalues -- 1.72688 1.73917 1.74432 1.74848 1.75327 Alpha virt. eigenvalues -- 1.76215 1.77519 1.78236 1.80305 1.80713 Alpha virt. eigenvalues -- 1.81431 1.81849 1.83590 1.84026 1.85731 Alpha virt. eigenvalues -- 1.85906 1.86977 1.88208 1.88679 1.89030 Alpha virt. eigenvalues -- 1.89666 1.90272 1.92437 1.93076 1.94494 Alpha virt. eigenvalues -- 1.95041 1.96489 1.97185 1.98805 1.99288 Alpha virt. eigenvalues -- 2.01091 2.01544 2.02727 2.04379 2.05401 Alpha virt. eigenvalues -- 2.06199 2.07100 2.08226 2.09589 2.09995 Alpha virt. eigenvalues -- 2.10293 2.10809 2.12052 2.12368 2.12942 Alpha virt. eigenvalues -- 2.15264 2.16540 2.16886 2.17436 2.19140 Alpha virt. eigenvalues -- 2.19340 2.21724 2.22862 2.23304 2.25157 Alpha virt. eigenvalues -- 2.25362 2.26018 2.27830 2.28809 2.29676 Alpha virt. eigenvalues -- 2.31442 2.32480 2.33209 2.35222 2.35519 Alpha virt. eigenvalues -- 2.37002 2.38573 2.39573 2.41303 2.43875 Alpha virt. eigenvalues -- 2.44265 2.45461 2.46016 2.47873 2.49610 Alpha virt. eigenvalues -- 2.51387 2.51861 2.53924 2.55024 2.56601 Alpha virt. eigenvalues -- 2.57669 2.58879 2.62026 2.62679 2.64552 Alpha virt. eigenvalues -- 2.65226 2.65707 2.67402 2.69750 2.71145 Alpha virt. eigenvalues -- 2.72426 2.73674 2.75161 2.77531 2.77739 Alpha virt. eigenvalues -- 2.78876 2.79892 2.83974 2.87588 2.89412 Alpha virt. eigenvalues -- 2.91602 2.92567 2.94320 2.95962 2.98889 Alpha virt. eigenvalues -- 3.01399 3.01969 3.03433 3.04864 3.07038 Alpha virt. eigenvalues -- 3.10496 3.12913 3.13261 3.17053 3.18853 Alpha virt. eigenvalues -- 3.22155 3.23511 3.24184 3.25510 3.26227 Alpha virt. eigenvalues -- 3.30065 3.31216 3.32955 3.33425 3.35013 Alpha virt. eigenvalues -- 3.36438 3.38263 3.39941 3.41461 3.43162 Alpha virt. eigenvalues -- 3.44610 3.45293 3.46287 3.46528 3.47908 Alpha virt. eigenvalues -- 3.48423 3.50035 3.50494 3.52054 3.54130 Alpha virt. eigenvalues -- 3.55390 3.56357 3.58147 3.58850 3.59151 Alpha virt. eigenvalues -- 3.61595 3.63743 3.64521 3.66429 3.66771 Alpha virt. eigenvalues -- 3.68937 3.70273 3.71255 3.71730 3.72996 Alpha virt. eigenvalues -- 3.74588 3.75147 3.76064 3.76554 3.78796 Alpha virt. eigenvalues -- 3.80878 3.82322 3.82579 3.83128 3.85778 Alpha virt. eigenvalues -- 3.88341 3.89860 3.91886 3.92511 3.93747 Alpha virt. eigenvalues -- 3.94474 3.96108 3.97770 3.98270 4.00977 Alpha virt. eigenvalues -- 4.01584 4.02111 4.04477 4.05065 4.05878 Alpha virt. eigenvalues -- 4.07683 4.08093 4.10158 4.11053 4.12121 Alpha virt. eigenvalues -- 4.12873 4.14312 4.14906 4.15641 4.17773 Alpha virt. eigenvalues -- 4.19311 4.19980 4.21089 4.24788 4.25106 Alpha virt. eigenvalues -- 4.27007 4.28696 4.30824 4.34508 4.36703 Alpha virt. eigenvalues -- 4.37354 4.37778 4.39857 4.41627 4.42314 Alpha virt. eigenvalues -- 4.44190 4.44699 4.47219 4.47672 4.49431 Alpha virt. eigenvalues -- 4.51346 4.53473 4.55081 4.55475 4.56729 Alpha virt. eigenvalues -- 4.58733 4.59152 4.60110 4.61046 4.62235 Alpha virt. eigenvalues -- 4.62833 4.63777 4.66850 4.68654 4.70760 Alpha virt. eigenvalues -- 4.71506 4.72942 4.75721 4.78664 4.80648 Alpha virt. eigenvalues -- 4.82660 4.82953 4.84938 4.86747 4.89004 Alpha virt. eigenvalues -- 4.90695 4.93628 4.95346 4.96703 4.98165 Alpha virt. eigenvalues -- 5.00395 5.02270 5.03338 5.04133 5.05460 Alpha virt. eigenvalues -- 5.06997 5.08061 5.09058 5.10821 5.13740 Alpha virt. eigenvalues -- 5.14542 5.15854 5.16269 5.17472 5.19296 Alpha virt. eigenvalues -- 5.19911 5.23175 5.23397 5.24357 5.26341 Alpha virt. eigenvalues -- 5.29084 5.30180 5.32367 5.33344 5.34588 Alpha virt. eigenvalues -- 5.36716 5.40951 5.42236 5.45453 5.46891 Alpha virt. eigenvalues -- 5.48196 5.53380 5.53524 5.56909 5.59852 Alpha virt. eigenvalues -- 5.62361 5.63912 5.65493 5.67446 5.70300 Alpha virt. eigenvalues -- 5.74887 5.82353 5.83475 5.84792 5.86558 Alpha virt. eigenvalues -- 5.89234 5.90900 5.94377 5.95206 5.96006 Alpha virt. eigenvalues -- 5.98588 6.03049 6.04040 6.07593 6.11114 Alpha virt. eigenvalues -- 6.14111 6.19383 6.25434 6.26675 6.28036 Alpha virt. eigenvalues -- 6.30641 6.31552 6.36679 6.38560 6.41323 Alpha virt. eigenvalues -- 6.45634 6.47372 6.50472 6.51116 6.54713 Alpha virt. eigenvalues -- 6.56427 6.58031 6.59731 6.63097 6.64861 Alpha virt. eigenvalues -- 6.65786 6.69449 6.71309 6.71604 6.76776 Alpha virt. eigenvalues -- 6.80311 6.81412 6.82354 6.89823 6.90729 Alpha virt. eigenvalues -- 6.93167 6.94846 6.96719 7.00756 7.02833 Alpha virt. eigenvalues -- 7.04330 7.08528 7.11748 7.15319 7.17275 Alpha virt. eigenvalues -- 7.19793 7.24796 7.27035 7.29980 7.34747 Alpha virt. eigenvalues -- 7.39234 7.46169 7.48264 7.64266 7.73886 Alpha virt. eigenvalues -- 7.78357 7.81532 7.96857 8.22833 8.27997 Alpha virt. eigenvalues -- 8.37907 13.43768 14.83755 15.33639 15.59815 Alpha virt. eigenvalues -- 17.25871 17.62342 17.77919 18.15567 19.19696 Beta occ. eigenvalues -- -19.36468 -19.31701 -19.31470 -19.30652 -10.35986 Beta occ. eigenvalues -- -10.34859 -10.30201 -10.29143 -10.27779 -1.28036 Beta occ. eigenvalues -- -1.24189 -1.02741 -0.96433 -0.88227 -0.85030 Beta occ. eigenvalues -- -0.80287 -0.70973 -0.68458 -0.63598 -0.60693 Beta occ. eigenvalues -- -0.59305 -0.58865 -0.55471 -0.54308 -0.50892 Beta occ. eigenvalues -- -0.50691 -0.49256 -0.48687 -0.48328 -0.46845 Beta occ. eigenvalues -- -0.44868 -0.43802 -0.41910 -0.38975 -0.36391 Beta occ. eigenvalues -- -0.34966 Beta virt. eigenvalues -- -0.03346 0.03016 0.03401 0.03604 0.04458 Beta virt. eigenvalues -- 0.05171 0.05451 0.05843 0.06728 0.07279 Beta virt. eigenvalues -- 0.08095 0.08454 0.09320 0.10206 0.10792 Beta virt. eigenvalues -- 0.11017 0.11101 0.12144 0.12548 0.13074 Beta virt. eigenvalues -- 0.13532 0.13817 0.14238 0.14495 0.14755 Beta virt. eigenvalues -- 0.15543 0.16049 0.16278 0.16656 0.16833 Beta virt. eigenvalues -- 0.18209 0.18759 0.19138 0.19678 0.19995 Beta virt. eigenvalues -- 0.20416 0.21157 0.21640 0.22168 0.22395 Beta virt. eigenvalues -- 0.23304 0.23968 0.24574 0.24647 0.25190 Beta virt. eigenvalues -- 0.25351 0.26340 0.26395 0.26977 0.27995 Beta virt. eigenvalues -- 0.28492 0.28631 0.29072 0.29482 0.29789 Beta virt. eigenvalues -- 0.29854 0.30589 0.31311 0.32178 0.32685 Beta virt. eigenvalues -- 0.32919 0.33681 0.34135 0.34473 0.34828 Beta virt. eigenvalues -- 0.35045 0.36197 0.36727 0.37182 0.37442 Beta virt. eigenvalues -- 0.37952 0.38482 0.38763 0.39395 0.39796 Beta virt. eigenvalues -- 0.40117 0.40688 0.41031 0.41599 0.42271 Beta virt. eigenvalues -- 0.42679 0.43404 0.43852 0.43955 0.44029 Beta virt. eigenvalues -- 0.44743 0.44871 0.45567 0.45613 0.46176 Beta virt. eigenvalues -- 0.46298 0.46855 0.47246 0.48509 0.48598 Beta virt. eigenvalues -- 0.49739 0.50549 0.51009 0.51281 0.51502 Beta virt. eigenvalues -- 0.51830 0.52391 0.53664 0.53781 0.54209 Beta virt. eigenvalues -- 0.54707 0.55810 0.56343 0.57020 0.57503 Beta virt. eigenvalues -- 0.58650 0.59082 0.59708 0.60485 0.60719 Beta virt. eigenvalues -- 0.61085 0.62039 0.62888 0.63793 0.65077 Beta virt. eigenvalues -- 0.65295 0.65433 0.67874 0.68098 0.69003 Beta virt. eigenvalues -- 0.69848 0.70446 0.70750 0.71408 0.72940 Beta virt. eigenvalues -- 0.73449 0.74418 0.74771 0.75044 0.75406 Beta virt. eigenvalues -- 0.76330 0.76820 0.77511 0.77632 0.78754 Beta virt. eigenvalues -- 0.79476 0.79978 0.80927 0.81597 0.81855 Beta virt. eigenvalues -- 0.83174 0.83285 0.83866 0.84600 0.85096 Beta virt. eigenvalues -- 0.85665 0.86632 0.87036 0.87730 0.88314 Beta virt. eigenvalues -- 0.88485 0.89138 0.89423 0.90664 0.91355 Beta virt. eigenvalues -- 0.91537 0.92343 0.92545 0.93946 0.94523 Beta virt. eigenvalues -- 0.94746 0.95062 0.95838 0.96397 0.96936 Beta virt. eigenvalues -- 0.97150 0.98522 0.99153 0.99453 1.00419 Beta virt. eigenvalues -- 1.00594 1.01683 1.02572 1.03374 1.04097 Beta virt. eigenvalues -- 1.04531 1.04783 1.05651 1.05886 1.06395 Beta virt. eigenvalues -- 1.06853 1.08006 1.09153 1.09266 1.09909 Beta virt. eigenvalues -- 1.10735 1.11845 1.12338 1.13223 1.13515 Beta virt. eigenvalues -- 1.14120 1.14990 1.15118 1.16075 1.17037 Beta virt. eigenvalues -- 1.17779 1.18499 1.19228 1.20021 1.20881 Beta virt. eigenvalues -- 1.21336 1.22274 1.22506 1.23451 1.24535 Beta virt. eigenvalues -- 1.25833 1.26499 1.26931 1.27940 1.28187 Beta virt. eigenvalues -- 1.29495 1.30039 1.30917 1.31683 1.32267 Beta virt. eigenvalues -- 1.33022 1.34386 1.35066 1.35482 1.35865 Beta virt. eigenvalues -- 1.37243 1.37378 1.38922 1.39939 1.40328 Beta virt. eigenvalues -- 1.41863 1.42889 1.44438 1.44993 1.45452 Beta virt. eigenvalues -- 1.45932 1.46830 1.47498 1.48363 1.49604 Beta virt. eigenvalues -- 1.49774 1.50393 1.51765 1.52251 1.52773 Beta virt. eigenvalues -- 1.53944 1.54223 1.54680 1.55780 1.56854 Beta virt. eigenvalues -- 1.57354 1.57937 1.58418 1.59134 1.59669 Beta virt. eigenvalues -- 1.60733 1.60996 1.61160 1.61460 1.62500 Beta virt. eigenvalues -- 1.63896 1.64992 1.65675 1.67140 1.67911 Beta virt. eigenvalues -- 1.68402 1.69108 1.70182 1.71135 1.71756 Beta virt. eigenvalues -- 1.72353 1.72858 1.74021 1.74498 1.74960 Beta virt. eigenvalues -- 1.75413 1.76258 1.77613 1.78328 1.80424 Beta virt. eigenvalues -- 1.80777 1.81520 1.81906 1.83673 1.84122 Beta virt. eigenvalues -- 1.85781 1.86036 1.87093 1.88342 1.88714 Beta virt. eigenvalues -- 1.89149 1.89788 1.90478 1.92617 1.93244 Beta virt. eigenvalues -- 1.94542 1.95351 1.96686 1.97369 1.99027 Beta virt. eigenvalues -- 1.99433 2.01130 2.01725 2.02807 2.04476 Beta virt. eigenvalues -- 2.05560 2.06382 2.07196 2.08347 2.09690 Beta virt. eigenvalues -- 2.10092 2.10641 2.10995 2.12382 2.12640 Beta virt. eigenvalues -- 2.13145 2.15600 2.16617 2.17459 2.17942 Beta virt. eigenvalues -- 2.19380 2.19594 2.21927 2.23137 2.23370 Beta virt. eigenvalues -- 2.25481 2.25958 2.26494 2.28258 2.29184 Beta virt. eigenvalues -- 2.29941 2.32164 2.32975 2.33755 2.35578 Beta virt. eigenvalues -- 2.35743 2.37267 2.38770 2.40006 2.41458 Beta virt. eigenvalues -- 2.44090 2.44421 2.45658 2.46298 2.48114 Beta virt. eigenvalues -- 2.49771 2.51720 2.52079 2.54227 2.55250 Beta virt. eigenvalues -- 2.56723 2.57860 2.59203 2.62190 2.62840 Beta virt. eigenvalues -- 2.64936 2.65408 2.65947 2.67685 2.69881 Beta virt. eigenvalues -- 2.71455 2.72584 2.74033 2.75596 2.77643 Beta virt. eigenvalues -- 2.77858 2.79064 2.80016 2.84145 2.87821 Beta virt. eigenvalues -- 2.89728 2.91685 2.92907 2.94666 2.96443 Beta virt. eigenvalues -- 2.98997 3.01697 3.02219 3.03537 3.05151 Beta virt. eigenvalues -- 3.07176 3.10718 3.12958 3.13362 3.17316 Beta virt. eigenvalues -- 3.19101 3.22681 3.23605 3.24710 3.25628 Beta virt. eigenvalues -- 3.26427 3.30191 3.31414 3.33380 3.33725 Beta virt. eigenvalues -- 3.35048 3.36821 3.38291 3.40007 3.41542 Beta virt. eigenvalues -- 3.43250 3.44746 3.45469 3.46413 3.46606 Beta virt. eigenvalues -- 3.47986 3.48625 3.50130 3.50526 3.52135 Beta virt. eigenvalues -- 3.54196 3.55570 3.56425 3.58210 3.58938 Beta virt. eigenvalues -- 3.59206 3.61621 3.63839 3.64651 3.66563 Beta virt. eigenvalues -- 3.66914 3.69015 3.70349 3.71369 3.71795 Beta virt. eigenvalues -- 3.73103 3.74634 3.75209 3.76143 3.76567 Beta virt. eigenvalues -- 3.78838 3.80907 3.82378 3.82639 3.83172 Beta virt. eigenvalues -- 3.85842 3.88400 3.89911 3.91922 3.92556 Beta virt. eigenvalues -- 3.93875 3.94485 3.96179 3.97836 3.98310 Beta virt. eigenvalues -- 4.01042 4.01646 4.02165 4.04623 4.05149 Beta virt. eigenvalues -- 4.05916 4.07723 4.08154 4.10191 4.11138 Beta virt. eigenvalues -- 4.12183 4.12928 4.14358 4.14928 4.15680 Beta virt. eigenvalues -- 4.17848 4.19382 4.20043 4.21455 4.24935 Beta virt. eigenvalues -- 4.25197 4.27178 4.28811 4.30879 4.34582 Beta virt. eigenvalues -- 4.36975 4.37501 4.38131 4.40073 4.41912 Beta virt. eigenvalues -- 4.42763 4.44274 4.44788 4.47313 4.47944 Beta virt. eigenvalues -- 4.49517 4.51836 4.53624 4.55129 4.55906 Beta virt. eigenvalues -- 4.57278 4.58908 4.59500 4.60450 4.61128 Beta virt. eigenvalues -- 4.62359 4.63163 4.63817 4.67645 4.68854 Beta virt. eigenvalues -- 4.71174 4.71686 4.73149 4.76377 4.78805 Beta virt. eigenvalues -- 4.80738 4.82707 4.83180 4.85628 4.86898 Beta virt. eigenvalues -- 4.89175 4.90987 4.93809 4.95773 4.96818 Beta virt. eigenvalues -- 4.98247 5.00431 5.02472 5.03379 5.04200 Beta virt. eigenvalues -- 5.05530 5.07071 5.08081 5.09188 5.10852 Beta virt. eigenvalues -- 5.13760 5.14654 5.15868 5.16403 5.17549 Beta virt. eigenvalues -- 5.19404 5.19956 5.23217 5.23462 5.24405 Beta virt. eigenvalues -- 5.26359 5.29115 5.30294 5.32462 5.33489 Beta virt. eigenvalues -- 5.34615 5.36785 5.41038 5.42273 5.45497 Beta virt. eigenvalues -- 5.46915 5.48258 5.53436 5.53558 5.56978 Beta virt. eigenvalues -- 5.59915 5.62437 5.63948 5.65569 5.67904 Beta virt. eigenvalues -- 5.70356 5.75209 5.82655 5.83633 5.84936 Beta virt. eigenvalues -- 5.86734 5.89353 5.91110 5.94434 5.95415 Beta virt. eigenvalues -- 5.97265 5.99726 6.03799 6.04850 6.07948 Beta virt. eigenvalues -- 6.11182 6.14217 6.20133 6.26616 6.29201 Beta virt. eigenvalues -- 6.30048 6.31599 6.32138 6.37889 6.39872 Beta virt. eigenvalues -- 6.41904 6.45816 6.47819 6.51249 6.52323 Beta virt. eigenvalues -- 6.56134 6.56899 6.58605 6.60533 6.64911 Beta virt. eigenvalues -- 6.65146 6.67326 6.70010 6.71715 6.73238 Beta virt. eigenvalues -- 6.76971 6.81011 6.86872 6.87299 6.90022 Beta virt. eigenvalues -- 6.91799 6.93991 6.94902 6.99086 7.02088 Beta virt. eigenvalues -- 7.03445 7.05510 7.08830 7.12047 7.18749 Beta virt. eigenvalues -- 7.19794 7.19957 7.25873 7.27539 7.32245 Beta virt. eigenvalues -- 7.34868 7.40698 7.46411 7.51076 7.64307 Beta virt. eigenvalues -- 7.73939 7.79374 7.81546 7.98220 8.22882 Beta virt. eigenvalues -- 8.28997 8.37908 13.46584 14.83764 15.34583 Beta virt. eigenvalues -- 15.60228 17.25870 17.62356 17.77922 18.15586 Beta virt. eigenvalues -- 19.19741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389200 0.415483 0.001411 -0.021388 0.006793 0.000533 2 C 0.415483 6.280968 0.396199 0.406845 -0.289393 -0.118641 3 H 0.001411 0.396199 0.405033 -0.011499 -0.012459 -0.011060 4 H -0.021388 0.406845 -0.011499 0.394790 -0.029904 -0.031219 5 C 0.006793 -0.289393 -0.012459 -0.029904 5.780458 0.307008 6 H 0.000533 -0.118641 -0.011060 -0.031219 0.307008 0.584219 7 C -0.016711 0.064767 -0.002665 0.007795 -0.109864 -0.053509 8 H -0.005166 -0.048951 -0.023353 -0.009266 -0.051597 0.043170 9 H -0.022679 -0.040772 -0.008199 0.009372 0.017798 -0.029413 10 C 0.013074 -0.020226 -0.000856 -0.004097 0.061590 -0.002003 11 H 0.001134 0.005402 0.000457 -0.000847 -0.019290 0.010526 12 C 0.000585 0.000681 0.001405 0.000799 -0.042626 -0.003514 13 H -0.000318 0.000246 0.000544 0.000231 0.001092 -0.001354 14 H 0.001080 0.003167 0.000027 -0.000121 0.000680 0.001356 15 H 0.000016 -0.000165 0.000009 -0.000004 0.001474 0.000022 16 O -0.000092 0.065117 0.009407 0.006931 -0.103522 -0.033856 17 O 0.004093 0.046417 0.005595 -0.014180 -0.146291 0.015288 18 H -0.001324 -0.013878 0.000344 -0.001947 0.005957 0.030867 19 O -0.001416 0.002205 0.001203 0.001017 0.048324 -0.021356 20 O -0.001537 -0.003491 0.000220 -0.000506 -0.001850 0.012884 7 8 9 10 11 12 1 H -0.016711 -0.005166 -0.022679 0.013074 0.001134 0.000585 2 C 0.064767 -0.048951 -0.040772 -0.020226 0.005402 0.000681 3 H -0.002665 -0.023353 -0.008199 -0.000856 0.000457 0.001405 4 H 0.007795 -0.009266 0.009372 -0.004097 -0.000847 0.000799 5 C -0.109864 -0.051597 0.017798 0.061590 -0.019290 -0.042626 6 H -0.053509 0.043170 -0.029413 -0.002003 0.010526 -0.003514 7 C 6.046858 0.229428 0.327540 -0.212512 -0.048208 0.144284 8 H 0.229428 0.682411 -0.042638 -0.009413 0.006280 -0.054843 9 H 0.327540 -0.042638 0.657262 -0.054245 0.009656 -0.067424 10 C -0.212512 -0.009413 -0.054245 6.141378 0.258633 -0.374211 11 H -0.048208 0.006280 0.009656 0.258633 0.572870 -0.153780 12 C 0.144284 -0.054843 -0.067424 -0.374211 -0.153780 6.434050 13 H 0.008474 -0.019836 0.006140 -0.012301 -0.003407 0.408633 14 H -0.020321 0.003802 -0.043009 -0.038561 -0.006224 0.405011 15 H -0.001000 0.003355 -0.003365 -0.025571 -0.021820 0.435780 16 O 0.060022 -0.014732 -0.007196 -0.013781 -0.019712 0.001471 17 O -0.025440 -0.007196 -0.001626 0.006210 0.004094 0.000210 18 H -0.000757 -0.000796 0.000310 0.000611 0.000452 -0.000330 19 O 0.036224 -0.015859 -0.006666 -0.242904 0.014741 0.060441 20 O -0.060331 0.016935 -0.000945 -0.044907 -0.002293 0.006216 13 14 15 16 17 18 1 H -0.000318 0.001080 0.000016 -0.000092 0.004093 -0.001324 2 C 0.000246 0.003167 -0.000165 0.065117 0.046417 -0.013878 3 H 0.000544 0.000027 0.000009 0.009407 0.005595 0.000344 4 H 0.000231 -0.000121 -0.000004 0.006931 -0.014180 -0.001947 5 C 0.001092 0.000680 0.001474 -0.103522 -0.146291 0.005957 6 H -0.001354 0.001356 0.000022 -0.033856 0.015288 0.030867 7 C 0.008474 -0.020321 -0.001000 0.060022 -0.025440 -0.000757 8 H -0.019836 0.003802 0.003355 -0.014732 -0.007196 -0.000796 9 H 0.006140 -0.043009 -0.003365 -0.007196 -0.001626 0.000310 10 C -0.012301 -0.038561 -0.025571 -0.013781 0.006210 0.000611 11 H -0.003407 -0.006224 -0.021820 -0.019712 0.004094 0.000452 12 C 0.408633 0.405011 0.435780 0.001471 0.000210 -0.000330 13 H 0.360366 -0.010460 -0.006631 -0.000284 0.000054 0.000057 14 H -0.010460 0.411445 -0.008554 0.000739 0.000079 -0.000033 15 H -0.006631 -0.008554 0.386911 -0.000677 -0.000057 -0.000096 16 O -0.000284 0.000739 -0.000677 8.698240 -0.184787 0.022894 17 O 0.000054 0.000079 -0.000057 -0.184787 8.435997 0.193305 18 H 0.000057 -0.000033 -0.000096 0.022894 0.193305 0.589600 19 O -0.003080 0.019126 -0.009474 -0.006151 0.001484 -0.000810 20 O -0.002100 0.020264 0.003897 -0.000156 -0.000159 -0.000047 19 20 1 H -0.001416 -0.001537 2 C 0.002205 -0.003491 3 H 0.001203 0.000220 4 H 0.001017 -0.000506 5 C 0.048324 -0.001850 6 H -0.021356 0.012884 7 C 0.036224 -0.060331 8 H -0.015859 0.016935 9 H -0.006666 -0.000945 10 C -0.242904 -0.044907 11 H 0.014741 -0.002293 12 C 0.060441 0.006216 13 H -0.003080 -0.002100 14 H 0.019126 0.020264 15 H -0.009474 0.003897 16 O -0.006151 -0.000156 17 O 0.001484 -0.000159 18 H -0.000810 -0.000047 19 O 8.679883 -0.295065 20 O -0.295065 8.747396 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000625 0.000446 0.001397 0.000536 0.000989 -0.001406 2 C 0.000446 -0.002262 -0.000987 0.000419 0.001344 0.001183 3 H 0.001397 -0.000987 0.000142 -0.000664 0.001326 -0.000094 4 H 0.000536 0.000419 -0.000664 0.000150 0.000375 0.000054 5 C 0.000989 0.001344 0.001326 0.000375 0.010692 -0.007372 6 H -0.001406 0.001183 -0.000094 0.000054 -0.007372 0.000068 7 C 0.000429 0.002601 0.001799 -0.000719 0.003500 0.002327 8 H -0.003089 -0.003213 -0.004347 -0.000041 -0.022393 0.006328 9 H 0.002597 0.001156 0.001150 -0.000115 0.007047 -0.002291 10 C -0.001330 -0.000771 -0.000055 0.000235 0.000516 0.001796 11 H -0.000092 0.000047 0.000081 -0.000015 0.001934 -0.000507 12 C -0.000282 -0.000386 0.000067 0.000064 0.002253 -0.000163 13 H 0.000016 0.000209 0.000050 -0.000011 0.000568 -0.000095 14 H -0.000101 -0.000146 -0.000037 0.000007 -0.000614 0.000144 15 H 0.000004 -0.000069 -0.000010 0.000006 -0.000005 0.000025 16 O 0.000007 -0.000048 0.000488 0.000313 0.002404 -0.001276 17 O 0.000128 -0.000305 -0.000114 -0.000168 -0.000361 0.000545 18 H -0.000007 0.000026 0.000030 0.000023 0.000382 -0.000393 19 O 0.000647 0.001142 0.000123 0.000119 0.004863 -0.008447 20 O -0.000123 -0.000867 -0.000239 -0.000159 -0.001812 0.006450 7 8 9 10 11 12 1 H 0.000429 -0.003089 0.002597 -0.001330 -0.000092 -0.000282 2 C 0.002601 -0.003213 0.001156 -0.000771 0.000047 -0.000386 3 H 0.001799 -0.004347 0.001150 -0.000055 0.000081 0.000067 4 H -0.000719 -0.000041 -0.000115 0.000235 -0.000015 0.000064 5 C 0.003500 -0.022393 0.007047 0.000516 0.001934 0.002253 6 H 0.002327 0.006328 -0.002291 0.001796 -0.000507 -0.000163 7 C 0.042554 -0.050331 0.007743 -0.000954 -0.000479 0.005120 8 H -0.050331 0.138058 -0.036449 -0.002513 -0.007064 -0.002993 9 H 0.007743 -0.036449 0.008301 -0.003463 0.002145 0.009467 10 C -0.000954 -0.002513 -0.003463 -0.044368 -0.002715 0.019291 11 H -0.000479 -0.007064 0.002145 -0.002715 0.003943 -0.001729 12 C 0.005120 -0.002993 0.009467 0.019291 -0.001729 -0.003681 13 H -0.003322 -0.011829 0.003295 0.004648 0.003974 0.000728 14 H 0.002180 0.005076 -0.001526 0.006892 -0.001166 -0.008269 15 H 0.002388 0.003234 -0.001160 -0.005998 -0.002947 0.001325 16 O 0.000341 -0.006718 0.001780 -0.000733 0.000135 0.000306 17 O 0.000084 0.000146 -0.000273 0.000272 0.000192 0.000123 18 H -0.000150 -0.000176 0.000065 -0.000035 -0.000056 -0.000035 19 O 0.009847 -0.010645 0.004804 -0.005597 0.004139 -0.011757 20 O -0.013538 0.006675 -0.007302 0.027423 0.002549 -0.005951 13 14 15 16 17 18 1 H 0.000016 -0.000101 0.000004 0.000007 0.000128 -0.000007 2 C 0.000209 -0.000146 -0.000069 -0.000048 -0.000305 0.000026 3 H 0.000050 -0.000037 -0.000010 0.000488 -0.000114 0.000030 4 H -0.000011 0.000007 0.000006 0.000313 -0.000168 0.000023 5 C 0.000568 -0.000614 -0.000005 0.002404 -0.000361 0.000382 6 H -0.000095 0.000144 0.000025 -0.001276 0.000545 -0.000393 7 C -0.003322 0.002180 0.002388 0.000341 0.000084 -0.000150 8 H -0.011829 0.005076 0.003234 -0.006718 0.000146 -0.000176 9 H 0.003295 -0.001526 -0.001160 0.001780 -0.000273 0.000065 10 C 0.004648 0.006892 -0.005998 -0.000733 0.000272 -0.000035 11 H 0.003974 -0.001166 -0.002947 0.000135 0.000192 -0.000056 12 C 0.000728 -0.008269 0.001325 0.000306 0.000123 -0.000035 13 H 0.013677 -0.003890 -0.009604 0.000327 -0.000022 0.000005 14 H -0.003890 0.000223 0.003319 -0.000137 0.000027 -0.000004 15 H -0.009604 0.003319 0.010103 -0.000097 0.000006 -0.000006 16 O 0.000327 -0.000137 -0.000097 0.001612 0.000223 0.000084 17 O -0.000022 0.000027 0.000006 0.000223 -0.000294 0.000159 18 H 0.000005 -0.000004 -0.000006 0.000084 0.000159 -0.000039 19 O -0.003205 0.000375 0.005929 0.002194 -0.000252 0.000275 20 O 0.003667 -0.005760 -0.005848 -0.001268 -0.000032 -0.000037 19 20 1 H 0.000647 -0.000123 2 C 0.001142 -0.000867 3 H 0.000123 -0.000239 4 H 0.000119 -0.000159 5 C 0.004863 -0.001812 6 H -0.008447 0.006450 7 C 0.009847 -0.013538 8 H -0.010645 0.006675 9 H 0.004804 -0.007302 10 C -0.005597 0.027423 11 H 0.004139 0.002549 12 C -0.011757 -0.005951 13 H -0.003205 0.003667 14 H 0.000375 -0.005760 15 H 0.005929 -0.005848 16 O 0.002194 -0.001268 17 O -0.000252 -0.000032 18 H 0.000275 -0.000037 19 O 0.470464 -0.169501 20 O -0.169501 0.866433 Mulliken charges and spin densities: 1 2 1 H 0.237231 0.000141 2 C -1.151980 -0.000480 3 H 0.248240 0.000109 4 H 0.297197 0.000410 5 C 0.575622 0.005635 6 H 0.300055 -0.003124 7 C -0.374073 0.011420 8 H 0.318265 -0.002282 9 H 0.300101 -0.003027 10 C 0.574093 -0.007460 11 H 0.391335 0.002370 12 C -1.202838 0.003499 13 H 0.273933 -0.000814 14 H 0.260511 -0.003405 15 H 0.245950 0.000596 16 O -0.479878 -0.000063 17 O -0.333091 0.000083 18 H 0.175621 0.000113 19 O -0.261866 0.295519 20 O -0.394426 0.700760 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.369312 0.000180 5 C 0.875677 0.002511 7 C 0.244293 0.006111 10 C 0.965428 -0.005090 12 C -0.422445 -0.000123 16 O -0.479878 -0.000063 17 O -0.157470 0.000196 19 O -0.261866 0.295519 20 O -0.394426 0.700760 APT charges: 1 1 H 0.003693 2 C -0.020515 3 H -0.003834 4 H 0.008846 5 C 0.454374 6 H -0.045937 7 C -0.018810 8 H 0.007469 9 H 0.011809 10 C 0.407876 11 H -0.006657 12 C -0.015770 13 H 0.015734 14 H 0.015874 15 H -0.005498 16 O -0.329279 17 O -0.296981 18 H 0.238427 19 O -0.304120 20 O -0.116704 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.011809 5 C 0.408438 7 C 0.000469 10 C 0.401220 12 C 0.010340 16 O -0.329279 17 O -0.058554 19 O -0.304120 20 O -0.116704 Electronic spatial extent (au): = 1490.8809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3349 Y= 0.0066 Z= -1.2819 Tot= 1.3249 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.3281 YY= -50.2663 ZZ= -56.6035 XY= 0.6509 XZ= 8.2889 YZ= -2.0157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5955 YY= 5.4664 ZZ= -0.8709 XY= 0.6509 XZ= 8.2889 YZ= -2.0157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.1943 YYY= -19.8430 ZZZ= -0.1552 XYY= 8.3820 XXY= -3.5691 XXZ= -1.7060 XZZ= 6.7726 YZZ= -3.1278 YYZ= 6.7475 XYZ= -6.2767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.3972 YYYY= -304.8418 ZZZZ= -298.2102 XXXY= -0.7331 XXXZ= 17.3445 YYYX= -41.9842 YYYZ= -6.0519 ZZZX= -0.5850 ZZZY= -4.4566 XXYY= -242.8950 XXZZ= -266.5803 YYZZ= -101.9734 XXYZ= -12.1040 YYXZ= 7.2940 ZZXY= -5.6645 N-N= 4.981041430668D+02 E-N=-2.163192061809D+03 KE= 4.950181496901D+02 Exact polarizability: 90.925 -2.400 79.091 1.904 0.816 78.629 Approx polarizability: 86.001 -5.611 87.962 -0.511 2.092 87.860 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00488 -0.00174 -0.00163 2 C(13) 0.00010 0.11649 0.04157 0.03886 3 H(1) 0.00004 0.17957 0.06407 0.05990 4 H(1) 0.00006 0.25593 0.09132 0.08537 5 C(13) -0.00062 -0.69638 -0.24849 -0.23229 6 H(1) 0.00001 0.02527 0.00902 0.00843 7 C(13) 0.00323 3.62887 1.29487 1.21046 8 H(1) -0.00041 -1.82890 -0.65260 -0.61005 9 H(1) -0.00011 -0.49719 -0.17741 -0.16584 10 C(13) -0.00998 -11.21747 -4.00267 -3.74174 11 H(1) -0.00034 -1.52370 -0.54369 -0.50825 12 C(13) 0.00434 4.88400 1.74273 1.62913 13 H(1) -0.00041 -1.82445 -0.65101 -0.60857 14 H(1) -0.00005 -0.21558 -0.07692 -0.07191 15 H(1) -0.00026 -1.15429 -0.41188 -0.38503 16 O(17) -0.00008 0.05123 0.01828 0.01709 17 O(17) -0.00004 0.02220 0.00792 0.00740 18 H(1) 0.00000 0.00582 0.00208 0.00194 19 O(17) 0.04082 -24.74749 -8.83052 -8.25487 20 O(17) 0.04004 -24.27438 -8.66170 -8.09706 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001731 -0.000128 -0.001603 2 Atom 0.002232 -0.001042 -0.001190 3 Atom 0.001082 -0.000614 -0.000468 4 Atom 0.001858 -0.000840 -0.001018 5 Atom 0.005940 -0.003213 -0.002727 6 Atom 0.012117 -0.005507 -0.006609 7 Atom -0.003506 0.008704 -0.005198 8 Atom -0.001537 -0.002176 0.003712 9 Atom -0.002443 0.001286 0.001158 10 Atom -0.006669 -0.008394 0.015064 11 Atom -0.003994 -0.005929 0.009923 12 Atom 0.001763 -0.008263 0.006501 13 Atom -0.002931 -0.003405 0.006336 14 Atom -0.005027 -0.004004 0.009031 15 Atom -0.000687 -0.004470 0.005158 16 Atom 0.002971 -0.001718 -0.001253 17 Atom 0.002039 -0.001039 -0.001000 18 Atom 0.002112 -0.000751 -0.001361 19 Atom 1.281568 -0.680167 -0.601401 20 Atom 2.350208 -1.186773 -1.163435 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002386 -0.000713 -0.000414 2 Atom 0.001646 -0.001066 -0.000376 3 Atom 0.001067 -0.001225 -0.000583 4 Atom 0.000788 -0.000456 -0.000105 5 Atom 0.002010 -0.003842 -0.000510 6 Atom 0.001855 -0.000618 0.000598 7 Atom 0.014869 -0.008330 -0.004810 8 Atom 0.001574 -0.003698 -0.002134 9 Atom 0.005663 -0.007604 -0.007552 10 Atom 0.000010 -0.006292 -0.001485 11 Atom -0.002656 -0.007579 0.007823 12 Atom -0.011532 0.013246 -0.007023 13 Atom -0.000508 0.000577 -0.000805 14 Atom -0.003298 0.006330 -0.004744 15 Atom 0.002181 0.006738 0.002815 16 Atom -0.000656 -0.002522 0.000347 17 Atom -0.000700 -0.000910 0.000245 18 Atom -0.001548 -0.000524 0.000260 19 Atom 0.625479 0.613421 0.161122 20 Atom 1.113955 1.133119 0.304939 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0018 -0.964 -0.344 -0.322 0.5176 -0.5797 0.6293 1 H(1) Bbb -0.0017 -0.900 -0.321 -0.300 -0.2574 0.5959 0.7607 Bcc 0.0035 1.864 0.665 0.622 0.8160 0.5557 -0.1592 Baa -0.0017 -0.234 -0.083 -0.078 -0.4230 0.8794 -0.2184 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.1381 0.3008 0.9436 Bcc 0.0032 0.430 0.154 0.144 0.8955 0.3690 -0.2487 Baa -0.0011 -0.610 -0.218 -0.203 0.5471 -0.2112 0.8100 3 H(1) Bbb -0.0011 -0.601 -0.214 -0.200 -0.2211 0.8968 0.3832 Bcc 0.0023 1.211 0.432 0.404 0.8073 0.3887 -0.4440 Baa -0.0011 -0.584 -0.208 -0.195 0.2334 -0.3492 0.9075 4 H(1) Bbb -0.0010 -0.558 -0.199 -0.186 -0.1828 0.9009 0.3937 Bcc 0.0021 1.142 0.408 0.381 0.9551 0.2577 -0.1464 Baa -0.0043 -0.572 -0.204 -0.191 0.3885 -0.3235 0.8628 5 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 -0.0472 0.9281 0.3693 Bcc 0.0078 1.045 0.373 0.348 0.9202 0.1842 -0.3453 Baa -0.0070 -3.717 -1.326 -1.240 0.0730 -0.4560 0.8870 6 H(1) Bbb -0.0054 -2.859 -1.020 -0.954 -0.0776 0.8841 0.4609 Bcc 0.0123 6.577 2.347 2.194 0.9943 0.1025 -0.0292 Baa -0.0156 -2.100 -0.749 -0.700 0.7979 -0.3977 0.4530 7 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 -0.2232 0.5032 0.8349 Bcc 0.0215 2.887 1.030 0.963 0.5600 0.7672 -0.3127 Baa -0.0037 -1.962 -0.700 -0.654 0.8335 -0.4765 0.2796 8 H(1) Bbb -0.0027 -1.465 -0.523 -0.489 0.3206 0.8293 0.4577 Bcc 0.0064 3.426 1.223 1.143 -0.4500 -0.2919 0.8440 Baa -0.0085 -4.520 -1.613 -1.508 0.7602 0.0596 0.6470 9 H(1) Bbb -0.0056 -3.010 -1.074 -1.004 -0.4213 0.8033 0.4210 Bcc 0.0141 7.530 2.687 2.512 -0.4946 -0.5926 0.6357 Baa -0.0088 -1.181 -0.421 -0.394 0.6172 0.7583 0.2099 10 C(13) Bbb -0.0080 -1.079 -0.385 -0.360 0.7432 -0.6494 0.1607 Bcc 0.0168 2.259 0.806 0.754 -0.2582 -0.0569 0.9644 Baa -0.0092 -4.916 -1.754 -1.640 -0.1763 0.8847 -0.4315 11 H(1) Bbb -0.0071 -3.782 -1.350 -1.262 0.9131 0.3107 0.2639 Bcc 0.0163 8.699 3.104 2.902 -0.3676 0.3475 0.8626 Baa -0.0160 -2.143 -0.765 -0.715 0.5944 0.7978 -0.1011 12 C(13) Bbb -0.0070 -0.934 -0.333 -0.312 -0.4983 0.4641 0.7323 Bcc 0.0229 3.077 1.098 1.026 0.6311 -0.3850 0.6734 Baa -0.0037 -1.997 -0.713 -0.666 0.5097 0.8595 0.0395 13 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.8578 -0.5041 -0.0997 Bcc 0.0064 3.438 1.227 1.147 0.0658 -0.0847 0.9942 Baa -0.0082 -4.371 -1.560 -1.458 0.8642 0.4662 -0.1892 14 H(1) Bbb -0.0051 -2.721 -0.971 -0.908 -0.3516 0.8286 0.4357 Bcc 0.0133 7.091 2.530 2.365 0.3599 -0.3100 0.8800 Baa -0.0055 -2.936 -1.048 -0.979 -0.5778 0.8016 0.1535 15 H(1) Bbb -0.0049 -2.626 -0.937 -0.876 0.6145 0.5510 -0.5646 Bcc 0.0104 5.563 1.985 1.856 0.5372 0.2319 0.8110 Baa -0.0024 0.176 0.063 0.059 0.4165 -0.0577 0.9073 16 O(17) Bbb -0.0018 0.131 0.047 0.044 0.1363 0.9907 0.0005 Bcc 0.0042 -0.307 -0.109 -0.102 0.8989 -0.1235 -0.4205 Baa -0.0013 0.093 0.033 0.031 0.1315 -0.4938 0.8596 17 O(17) Bbb -0.0012 0.085 0.030 0.028 0.3085 0.8444 0.4379 Bcc 0.0024 -0.177 -0.063 -0.059 0.9421 -0.2076 -0.2634 Baa -0.0015 -0.781 -0.279 -0.261 -0.1510 -0.6115 0.7767 18 H(1) Bbb -0.0014 -0.750 -0.268 -0.250 0.3926 0.6840 0.6148 Bcc 0.0029 1.531 0.546 0.511 0.9072 -0.3978 -0.1368 Baa -0.8658 62.649 22.355 20.898 -0.3227 0.9287 0.1828 19 O(17) Bbb -0.7773 56.245 20.070 18.761 -0.2035 -0.2567 0.9448 Bcc 1.6431 -118.895 -42.425 -39.659 0.9244 0.2677 0.2718 Baa -1.5229 110.195 39.320 36.757 -0.3759 0.7413 0.5561 20 O(17) Bbb -1.4794 107.045 38.196 35.707 -0.0532 -0.6163 0.7857 Bcc 3.0022 -217.240 -77.517 -72.464 0.9251 0.2658 0.2711 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9252 -0.0010 -0.0008 -0.0007 3.5495 5.7618 Low frequencies --- 33.2228 81.6218 104.1113 Diagonal vibrational polarizability: 46.8126027 88.5092069 31.7596370 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 -- 33.1536 81.6215 104.1097 Red. masses -- 5.1740 4.8903 4.5952 Frc consts -- 0.0034 0.0192 0.0293 IR Inten -- 3.3869 5.5158 2.1524 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 0.31 -0.28 -0.11 0.30 -0.06 -0.01 -0.20 2 6 -0.02 -0.03 0.18 -0.16 0.00 0.22 -0.02 -0.08 -0.07 3 1 -0.07 0.13 0.22 -0.10 0.16 0.28 0.01 -0.22 -0.11 4 1 0.00 -0.05 0.11 -0.18 0.01 0.27 -0.03 0.00 0.00 5 6 0.03 -0.08 0.03 -0.08 -0.07 -0.02 -0.01 -0.09 0.05 6 1 0.05 -0.23 -0.01 -0.18 -0.18 -0.07 -0.02 0.01 0.08 7 6 0.02 -0.06 0.07 -0.02 -0.10 -0.14 0.00 -0.09 0.01 8 1 0.00 -0.06 0.07 0.06 -0.24 -0.15 0.05 -0.13 0.01 9 1 0.03 -0.06 0.08 -0.01 -0.03 -0.28 0.04 -0.06 -0.03 10 6 0.01 -0.05 0.10 -0.07 -0.05 -0.06 -0.09 0.00 -0.02 11 1 0.03 -0.10 0.25 -0.13 -0.09 -0.05 -0.19 -0.04 -0.06 12 6 0.07 -0.14 -0.05 -0.09 -0.01 0.00 -0.05 0.18 -0.01 13 1 0.16 -0.31 -0.05 -0.14 0.00 -0.01 -0.04 0.23 0.00 14 1 0.06 -0.07 -0.22 -0.05 -0.01 0.04 0.06 0.21 0.05 15 1 0.05 -0.11 0.02 -0.11 0.01 0.02 -0.15 0.26 -0.06 16 8 0.08 0.03 -0.13 0.08 0.03 -0.06 -0.02 -0.14 0.14 17 8 0.13 0.01 -0.22 0.00 0.02 0.05 0.27 0.21 -0.07 18 1 0.19 -0.09 -0.33 -0.01 -0.05 -0.08 0.55 0.20 0.15 19 8 -0.11 0.12 0.12 -0.03 0.01 -0.04 -0.14 -0.03 -0.04 20 8 -0.21 0.19 -0.06 0.34 0.15 0.03 0.00 0.00 0.01 4 5 6 A A A Frequencies -- 136.0787 176.1315 222.7633 Red. masses -- 4.5571 3.6170 1.0593 Frc consts -- 0.0497 0.0661 0.0310 IR Inten -- 1.3910 2.3904 3.6816 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.06 -0.10 0.03 -0.01 0.09 0.18 -0.15 0.34 2 6 0.05 -0.02 -0.03 -0.05 0.10 -0.15 0.00 -0.01 0.00 3 1 0.03 -0.12 -0.07 -0.39 0.27 -0.15 -0.29 0.25 0.03 4 1 0.04 -0.03 -0.04 0.11 0.14 -0.46 0.13 -0.14 -0.35 5 6 -0.03 0.05 0.09 0.08 -0.01 -0.04 0.00 -0.01 0.00 6 1 0.03 0.10 0.12 0.21 -0.05 -0.03 0.00 0.00 0.00 7 6 -0.05 0.09 0.16 0.00 -0.07 0.10 0.00 0.00 -0.01 8 1 -0.07 0.23 0.18 -0.09 -0.01 0.09 0.02 -0.02 -0.01 9 1 -0.11 0.00 0.28 0.02 -0.09 0.16 0.01 0.02 -0.03 10 6 0.04 0.00 0.01 -0.04 -0.04 0.05 0.00 0.00 -0.01 11 1 0.18 0.04 0.07 -0.08 -0.06 0.06 0.01 0.01 -0.01 12 6 0.12 -0.15 -0.19 0.06 0.10 -0.07 -0.02 -0.02 0.02 13 1 0.28 -0.09 -0.15 0.17 0.09 -0.04 0.02 0.38 0.07 14 1 -0.06 -0.22 -0.23 0.12 0.14 -0.09 -0.21 -0.23 0.30 15 1 0.21 -0.25 -0.33 -0.04 0.18 -0.15 0.14 -0.19 -0.29 16 8 -0.18 -0.01 0.08 0.17 0.06 -0.08 -0.01 -0.02 0.02 17 8 -0.04 0.02 -0.12 0.00 -0.07 0.12 0.01 0.01 0.00 18 1 0.03 0.07 0.03 -0.12 -0.16 -0.14 0.00 0.10 0.15 19 8 -0.15 -0.04 -0.04 -0.22 -0.07 0.01 0.02 0.01 0.00 20 8 0.23 0.07 0.07 0.02 -0.01 0.08 -0.01 0.02 -0.03 7 8 9 A A A Frequencies -- 224.4038 258.0987 273.0561 Red. masses -- 1.0735 1.2463 2.8663 Frc consts -- 0.0318 0.0489 0.1259 IR Inten -- 4.8329 87.4896 5.3598 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.13 -0.32 0.16 -0.07 0.10 0.29 -0.09 0.05 2 6 0.00 0.00 -0.01 0.04 -0.05 -0.02 0.17 -0.13 0.04 3 1 0.27 -0.24 -0.04 -0.06 0.02 -0.01 0.32 -0.12 0.07 4 1 -0.11 0.13 0.31 0.07 -0.14 -0.14 0.08 -0.35 0.10 5 6 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.10 6 1 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.07 -0.12 7 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.03 0.07 -0.02 8 1 -0.01 -0.01 0.00 -0.02 0.06 0.01 -0.13 0.14 -0.02 9 1 0.01 0.00 0.00 -0.01 0.02 0.04 0.02 0.05 0.08 10 6 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.05 0.06 0.00 11 1 0.00 -0.01 0.02 0.01 0.03 -0.02 -0.01 0.07 0.01 12 6 -0.01 -0.01 0.01 -0.03 -0.03 0.00 -0.09 -0.08 -0.02 13 1 0.05 0.42 0.08 -0.06 -0.08 -0.01 -0.13 -0.16 -0.04 14 1 -0.21 -0.22 0.31 -0.03 -0.01 -0.03 -0.17 -0.09 -0.09 15 1 0.14 -0.18 -0.33 -0.01 -0.03 0.07 -0.01 -0.15 0.07 16 8 0.03 0.02 -0.02 -0.01 0.00 0.01 0.09 0.02 -0.11 17 8 0.00 -0.01 0.02 0.00 0.07 0.07 0.01 0.11 0.08 18 1 0.02 -0.14 -0.20 0.25 -0.50 -0.75 -0.11 0.35 0.42 19 8 -0.03 0.00 0.01 0.01 0.01 -0.01 -0.11 0.00 -0.02 20 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.09 10 11 12 A A A Frequencies -- 307.6606 334.5669 351.6313 Red. masses -- 3.0382 2.8509 3.8799 Frc consts -- 0.1694 0.1880 0.2827 IR Inten -- 6.9963 2.0646 2.1656 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 -0.08 0.27 0.12 0.07 -0.25 0.03 -0.03 2 6 0.02 0.02 -0.02 0.15 0.09 0.03 -0.10 0.09 -0.01 3 1 0.01 -0.05 -0.04 0.16 0.09 0.04 -0.18 0.11 -0.02 4 1 0.03 0.08 -0.01 0.13 -0.04 0.00 -0.04 0.29 -0.02 5 6 0.05 -0.01 0.05 0.05 0.14 0.06 0.05 -0.03 0.03 6 1 0.12 -0.02 0.06 0.00 0.22 0.08 0.03 0.01 0.03 7 6 -0.03 0.03 0.16 0.07 -0.05 -0.12 0.03 0.11 -0.01 8 1 -0.10 0.35 0.21 0.20 -0.44 -0.17 0.08 0.17 0.01 9 1 -0.07 -0.12 0.44 0.05 0.13 -0.50 0.15 0.13 0.06 10 6 0.00 -0.03 -0.05 -0.01 -0.02 0.01 -0.06 0.19 -0.07 11 1 0.02 0.02 -0.14 -0.05 -0.04 0.01 -0.01 0.21 -0.06 12 6 -0.13 -0.04 0.15 -0.06 -0.04 0.07 -0.15 -0.11 -0.09 13 1 -0.39 -0.10 0.09 -0.18 -0.07 0.04 -0.21 -0.23 -0.12 14 1 -0.06 -0.04 0.22 -0.04 -0.04 0.10 -0.38 -0.16 -0.22 15 1 -0.09 -0.05 0.38 -0.04 -0.05 0.18 0.06 -0.28 0.05 16 8 0.06 0.02 0.01 -0.02 0.09 0.09 0.08 -0.09 0.08 17 8 0.04 -0.05 0.00 0.01 -0.08 -0.08 0.13 -0.16 -0.02 18 1 -0.04 0.05 0.12 -0.01 -0.11 -0.15 0.12 -0.15 -0.01 19 8 -0.04 -0.05 -0.08 -0.16 -0.06 -0.04 0.02 0.11 -0.06 20 8 0.05 0.08 -0.23 -0.01 -0.02 0.01 -0.02 -0.05 0.14 13 14 15 A A A Frequencies -- 451.1207 490.0835 570.6398 Red. masses -- 3.6216 2.4096 3.4036 Frc consts -- 0.4342 0.3410 0.6530 IR Inten -- 12.9487 0.8745 4.2810 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 -0.14 0.13 0.01 -0.01 0.20 -0.16 -0.01 0.00 2 6 -0.05 0.08 0.04 0.11 0.13 0.06 0.09 0.09 0.02 3 1 0.02 0.34 0.13 0.31 0.39 0.18 0.02 0.16 0.03 4 1 -0.06 0.25 0.17 0.01 0.02 0.20 0.14 0.36 0.06 5 6 0.06 -0.03 -0.17 0.05 0.09 -0.15 0.18 -0.08 0.05 6 1 0.02 0.01 -0.16 0.04 0.20 -0.11 0.39 -0.14 0.08 7 6 0.09 0.10 -0.06 -0.10 -0.02 -0.01 0.15 -0.13 0.12 8 1 -0.04 0.10 -0.08 -0.34 0.26 0.00 0.29 -0.28 0.11 9 1 0.16 0.09 0.01 -0.16 -0.18 0.27 0.22 -0.01 -0.06 10 6 0.16 0.06 0.03 -0.08 -0.09 0.00 -0.08 0.02 0.01 11 1 0.22 0.08 0.06 -0.13 -0.11 0.00 -0.20 -0.01 -0.06 12 6 0.12 -0.03 0.15 -0.05 0.03 -0.07 -0.13 -0.01 -0.07 13 1 -0.09 -0.03 0.11 0.09 0.07 -0.03 -0.06 -0.07 -0.07 14 1 0.15 -0.05 0.24 0.00 0.05 -0.07 -0.27 -0.03 -0.18 15 1 0.18 -0.06 0.32 -0.14 0.09 -0.21 -0.04 -0.09 -0.09 16 8 -0.10 -0.18 -0.04 -0.03 -0.09 0.05 -0.10 -0.05 -0.07 17 8 -0.03 0.06 0.03 0.05 -0.05 0.00 -0.14 0.13 0.01 18 1 0.12 -0.04 -0.02 0.11 -0.11 -0.05 -0.04 0.09 0.01 19 8 -0.16 -0.03 -0.06 0.04 -0.02 0.06 0.05 0.00 0.00 20 8 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 616.9274 800.1949 837.4566 Red. masses -- 2.8717 5.0634 2.2754 Frc consts -- 0.6440 1.9102 0.9402 IR Inten -- 3.2949 5.6431 3.5664 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 0.00 -0.12 -0.04 -0.07 -0.14 -0.20 0.08 2 6 -0.02 -0.01 0.00 -0.02 -0.05 0.01 -0.06 -0.08 -0.04 3 1 0.01 0.02 0.01 -0.22 -0.12 -0.05 0.07 0.07 0.04 4 1 -0.03 -0.01 0.03 0.09 0.18 -0.09 -0.14 -0.17 0.07 5 6 -0.02 0.01 -0.03 0.04 -0.03 0.02 0.04 -0.01 -0.10 6 1 -0.01 0.00 -0.03 -0.19 -0.04 -0.02 -0.13 0.20 -0.06 7 6 -0.05 0.11 0.02 0.16 0.17 -0.13 0.13 -0.10 -0.06 8 1 -0.05 -0.37 -0.08 0.22 0.45 -0.06 -0.15 0.31 -0.02 9 1 0.18 0.38 -0.33 0.15 0.05 0.12 0.26 -0.26 0.40 10 6 -0.09 0.13 0.21 0.09 -0.03 -0.18 -0.02 0.06 0.07 11 1 0.02 0.27 -0.03 0.13 -0.02 -0.14 -0.25 -0.01 -0.03 12 6 -0.02 0.02 0.00 -0.12 0.02 -0.12 0.01 0.02 0.04 13 1 0.35 -0.13 0.06 -0.32 0.10 -0.16 0.19 -0.14 0.06 14 1 -0.25 0.04 -0.31 0.01 0.03 0.01 -0.27 -0.01 -0.19 15 1 0.05 -0.06 -0.18 -0.18 0.09 -0.05 0.18 -0.15 -0.02 16 8 0.02 -0.04 -0.02 0.00 0.03 0.02 0.00 0.12 0.13 17 8 0.04 -0.03 0.01 -0.02 0.01 -0.01 -0.04 0.01 -0.04 18 1 0.04 -0.02 0.02 -0.02 0.01 -0.01 -0.07 0.02 -0.06 19 8 0.02 -0.15 0.06 -0.05 -0.20 0.34 -0.01 -0.01 -0.01 20 8 0.05 0.00 -0.16 -0.01 0.06 -0.02 0.01 -0.01 -0.02 19 20 21 A A A Frequencies -- 900.0146 923.5904 975.6248 Red. masses -- 1.6231 1.8367 1.8572 Frc consts -- 0.7746 0.9231 1.0415 IR Inten -- 2.2676 2.4395 8.9441 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.21 0.16 0.39 0.35 -0.03 0.32 0.22 0.04 2 6 -0.07 -0.05 -0.07 -0.01 0.11 0.03 -0.09 0.06 0.00 3 1 0.29 0.23 0.09 0.09 -0.11 -0.03 0.17 -0.08 0.00 4 1 -0.28 -0.35 0.19 -0.05 -0.22 -0.07 -0.23 -0.43 0.00 5 6 0.00 0.06 -0.06 -0.10 0.02 0.02 -0.06 0.06 -0.01 6 1 0.26 0.19 0.03 -0.11 -0.07 -0.02 -0.03 0.05 -0.01 7 6 -0.02 -0.04 0.13 0.02 -0.11 0.00 0.16 0.03 0.03 8 1 0.10 -0.33 0.09 0.02 0.06 0.04 0.28 0.16 0.08 9 1 0.02 0.11 -0.17 -0.04 -0.18 0.10 0.29 0.03 0.14 10 6 0.06 0.03 -0.06 0.02 0.08 -0.07 0.00 -0.06 0.08 11 1 0.16 0.07 -0.05 -0.21 0.03 -0.20 0.06 -0.07 0.19 12 6 -0.01 0.03 -0.07 0.06 0.06 0.02 -0.08 -0.05 -0.01 13 1 -0.35 0.05 -0.13 -0.03 -0.17 -0.03 0.09 0.09 0.04 14 1 -0.01 -0.05 0.10 -0.32 -0.06 -0.14 0.16 0.06 0.02 15 1 0.08 -0.03 0.17 0.42 -0.24 0.18 -0.35 0.17 -0.20 16 8 0.00 0.02 0.01 -0.01 -0.06 -0.06 -0.01 -0.04 -0.05 17 8 0.01 -0.01 0.00 0.02 0.00 0.01 0.02 -0.01 0.01 18 1 -0.01 0.00 -0.01 0.04 -0.01 0.02 0.03 -0.01 0.02 19 8 0.01 -0.01 0.04 -0.01 -0.04 0.06 0.00 0.02 -0.04 20 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1011.7105 1028.2044 1077.8476 Red. masses -- 2.4220 2.8622 2.5225 Frc consts -- 1.4606 1.7828 1.7266 IR Inten -- 4.3161 7.4942 13.6009 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.25 -0.07 0.05 -0.04 0.10 -0.19 -0.13 -0.04 2 6 0.01 0.07 0.04 -0.02 0.02 -0.05 -0.03 -0.10 0.03 3 1 -0.04 -0.15 -0.04 0.23 0.17 0.04 -0.24 -0.14 -0.02 4 1 0.07 0.00 -0.11 -0.15 -0.18 0.10 0.02 0.06 0.00 5 6 -0.03 -0.07 -0.05 -0.01 -0.01 0.04 0.03 0.21 0.06 6 1 -0.24 -0.09 -0.09 0.26 0.04 0.11 0.06 0.20 0.05 7 6 -0.03 -0.05 0.01 -0.04 0.06 0.00 0.04 0.04 -0.01 8 1 -0.36 -0.14 -0.07 0.33 0.08 0.07 0.00 0.09 -0.01 9 1 0.20 0.02 0.09 -0.10 0.09 -0.12 -0.48 -0.15 -0.10 10 6 0.05 0.04 0.10 -0.07 0.00 -0.14 0.09 -0.09 0.10 11 1 0.30 0.11 0.21 -0.11 0.03 -0.27 -0.18 -0.24 0.16 12 6 -0.02 0.01 -0.11 0.04 -0.05 0.12 -0.06 0.10 -0.03 13 1 -0.42 0.15 -0.16 0.49 -0.09 0.20 -0.14 -0.11 -0.07 14 1 0.09 -0.05 0.19 0.10 0.08 -0.12 -0.41 -0.02 -0.17 15 1 -0.06 0.07 0.15 -0.07 0.01 -0.20 0.18 -0.12 0.05 16 8 0.14 -0.06 0.11 0.18 -0.10 0.08 0.09 -0.11 -0.04 17 8 -0.13 0.05 -0.09 -0.15 0.06 -0.09 -0.06 0.02 -0.03 18 1 0.07 -0.01 -0.03 0.09 -0.01 -0.02 0.09 -0.02 0.01 19 8 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.02 -0.03 20 8 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1140.7030 1146.6104 1164.9075 Red. masses -- 1.9242 2.1896 1.9085 Frc consts -- 1.4752 1.6961 1.5259 IR Inten -- 21.0919 3.3959 13.7976 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.23 -0.12 -0.07 -0.11 0.05 0.21 0.09 0.10 2 6 -0.08 -0.02 0.11 0.07 0.03 -0.06 -0.08 0.04 -0.02 3 1 -0.27 -0.47 -0.07 0.15 0.29 0.04 0.20 -0.06 0.01 4 1 0.03 -0.13 -0.20 0.03 0.13 0.10 -0.19 -0.32 0.01 5 6 0.14 0.06 -0.12 -0.11 -0.07 0.03 0.14 -0.08 0.09 6 1 0.13 -0.06 -0.16 -0.22 -0.03 0.03 0.60 -0.18 0.15 7 6 -0.02 -0.02 0.06 -0.02 -0.06 0.00 -0.08 0.01 -0.14 8 1 -0.25 -0.24 -0.04 -0.03 -0.09 0.00 -0.13 0.20 -0.11 9 1 0.01 0.06 -0.09 -0.14 -0.13 0.03 -0.31 -0.16 -0.01 10 6 0.07 -0.01 -0.08 0.22 0.01 0.01 0.05 0.05 0.06 11 1 0.17 0.11 -0.29 0.44 0.12 -0.05 0.12 0.02 0.22 12 6 -0.05 -0.01 0.06 -0.14 0.04 0.05 -0.02 0.01 -0.01 13 1 0.26 -0.06 0.10 0.26 -0.08 0.10 -0.04 0.03 -0.02 14 1 -0.04 0.09 -0.17 -0.26 0.14 -0.35 -0.05 0.01 -0.03 15 1 -0.11 0.01 -0.21 -0.18 0.03 -0.32 -0.03 0.02 -0.01 16 8 -0.03 0.01 0.03 0.01 0.02 -0.01 -0.03 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 18 1 0.01 -0.01 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.02 20 8 -0.02 0.03 0.03 -0.01 0.02 0.02 0.01 -0.03 -0.03 28 29 30 A A A Frequencies -- 1189.7993 1236.9076 1291.6498 Red. masses -- 2.5460 4.5608 1.5043 Frc consts -- 2.1235 4.1112 1.4787 IR Inten -- 20.6740 12.9082 1.1036 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.13 -0.01 0.03 -0.05 0.08 -0.04 0.06 -0.11 2 6 0.01 -0.06 0.01 -0.02 0.01 -0.04 0.02 -0.01 0.04 3 1 -0.17 -0.03 -0.01 0.09 0.06 0.01 -0.08 -0.03 0.00 4 1 0.03 0.08 0.05 -0.09 -0.07 0.07 0.10 0.06 -0.09 5 6 0.00 0.16 0.10 0.03 0.00 0.11 -0.05 0.00 -0.12 6 1 0.01 0.34 0.14 0.06 0.08 0.14 0.19 -0.22 -0.14 7 6 0.01 -0.17 -0.05 0.01 0.02 -0.08 -0.01 -0.04 0.01 8 1 -0.23 0.09 -0.04 -0.28 0.06 -0.12 0.66 0.17 0.18 9 1 0.00 -0.26 0.15 0.17 0.00 0.13 -0.46 -0.21 -0.08 10 6 -0.03 0.21 -0.03 -0.04 -0.08 0.10 0.01 0.08 0.06 11 1 0.23 0.33 -0.02 0.11 0.25 -0.64 -0.06 0.05 0.07 12 6 0.00 -0.11 0.00 0.03 0.01 -0.04 0.00 -0.03 -0.02 13 1 0.10 0.20 0.06 -0.14 0.00 -0.07 -0.01 0.11 0.00 14 1 0.38 0.04 0.11 0.00 -0.07 0.11 0.07 -0.01 0.04 15 1 -0.28 0.16 -0.08 0.04 0.01 0.10 -0.09 0.06 0.06 16 8 0.01 -0.06 -0.07 0.00 -0.02 -0.04 0.00 0.02 0.05 17 8 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 18 1 0.04 -0.01 0.02 0.01 0.00 0.01 -0.03 0.00 -0.02 19 8 -0.01 -0.02 0.04 0.12 -0.23 -0.17 0.02 -0.06 -0.03 20 8 0.01 -0.01 -0.02 -0.12 0.25 0.17 -0.02 0.05 0.02 31 32 33 A A A Frequencies -- 1314.0001 1371.8691 1380.4235 Red. masses -- 1.2857 1.3063 1.1756 Frc consts -- 1.3079 1.4485 1.3199 IR Inten -- 1.2996 2.2143 1.0255 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 -0.07 0.05 0.09 -0.11 0.15 0.12 -0.01 2 6 0.01 -0.02 0.03 0.01 -0.03 0.03 -0.04 -0.01 0.03 3 1 -0.10 -0.03 0.01 -0.06 0.07 0.05 0.09 -0.04 0.04 4 1 0.07 0.09 -0.03 0.09 0.15 -0.02 0.07 0.10 -0.11 5 6 -0.04 0.04 -0.02 -0.10 -0.01 -0.02 0.04 -0.08 -0.02 6 1 0.39 0.09 0.08 0.56 0.12 0.14 -0.16 0.74 0.20 7 6 -0.07 -0.05 -0.05 -0.02 0.01 -0.02 -0.03 0.01 0.01 8 1 0.31 0.19 0.07 -0.13 -0.03 -0.05 0.17 -0.02 0.04 9 1 0.46 0.10 0.14 0.28 0.10 0.08 -0.11 -0.02 -0.01 10 6 -0.05 -0.06 -0.01 0.10 0.01 0.03 0.00 0.01 0.00 11 1 0.53 0.13 0.14 -0.50 -0.12 -0.32 0.01 -0.03 0.11 12 6 0.00 0.06 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 13 1 0.03 -0.14 -0.01 -0.12 0.11 -0.02 0.02 0.00 0.01 14 1 -0.13 0.00 -0.01 0.01 0.00 -0.07 0.00 0.00 0.00 15 1 0.17 -0.09 0.03 -0.14 0.09 -0.07 0.01 -0.01 0.02 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.02 -0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 0.00 18 1 0.02 -0.01 0.01 -0.10 0.03 -0.04 -0.42 0.12 -0.21 19 8 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1405.3024 1411.2850 1416.9340 Red. masses -- 1.3480 1.2081 1.2749 Frc consts -- 1.5684 1.4177 1.5081 IR Inten -- 4.7848 53.3201 6.7867 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 -0.03 0.21 0.11 -0.04 0.40 0.23 -0.13 2 6 0.00 -0.02 0.00 -0.05 -0.04 0.01 -0.07 -0.10 -0.01 3 1 -0.01 0.05 0.02 0.17 0.11 0.09 0.21 0.37 0.18 4 1 0.02 0.07 0.01 0.07 0.21 -0.09 0.09 0.41 -0.01 5 6 -0.03 0.00 0.00 0.05 -0.02 -0.01 -0.01 0.03 0.00 6 1 0.14 0.01 0.03 -0.17 0.25 0.03 0.08 -0.22 -0.06 7 6 -0.01 0.00 0.02 -0.05 -0.01 0.00 0.06 0.01 0.00 8 1 -0.21 -0.02 -0.03 0.19 0.03 0.05 -0.14 -0.05 -0.05 9 1 0.15 0.11 -0.05 0.04 0.02 0.02 -0.16 -0.09 -0.01 10 6 0.03 0.06 -0.08 0.02 0.00 0.02 -0.03 -0.02 0.01 11 1 -0.20 -0.34 0.70 -0.08 0.00 -0.09 0.16 0.12 -0.14 12 6 -0.06 0.01 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.03 13 1 0.27 -0.04 0.06 -0.07 0.05 -0.01 0.22 -0.09 0.01 14 1 0.19 0.09 0.08 -0.04 -0.01 -0.06 0.12 -0.01 0.20 15 1 0.16 -0.17 0.06 -0.05 0.05 -0.01 0.10 -0.09 0.13 16 8 0.00 0.01 0.00 -0.01 0.04 -0.04 0.00 -0.01 0.01 17 8 -0.01 -0.01 0.00 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.15 -0.04 0.07 0.70 -0.21 0.34 -0.16 0.05 -0.07 19 8 0.03 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.02 0.01 20 8 -0.02 0.05 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1420.2932 1431.2475 1464.9815 Red. masses -- 1.3686 1.5603 1.0959 Frc consts -- 1.6267 1.8832 1.3858 IR Inten -- 22.3729 33.2699 3.4528 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.10 0.07 -0.18 0.03 -0.11 0.00 -0.03 0.05 2 6 0.02 0.04 0.00 0.04 0.03 0.04 0.00 0.01 0.00 3 1 -0.05 -0.15 -0.07 -0.11 -0.05 -0.02 0.08 -0.06 0.00 4 1 -0.04 -0.15 0.00 0.03 -0.17 -0.09 0.04 0.05 -0.06 5 6 0.02 -0.01 0.00 -0.10 -0.09 -0.04 -0.02 -0.02 -0.01 6 1 -0.09 0.08 0.01 0.37 0.35 0.17 0.02 0.06 0.02 7 6 -0.05 -0.01 -0.01 0.13 0.05 0.01 0.03 -0.06 0.04 8 1 0.16 0.06 0.04 -0.26 -0.19 -0.11 -0.24 0.62 0.11 9 1 0.08 0.04 0.02 -0.40 -0.19 0.01 -0.02 0.25 -0.64 10 6 0.06 -0.01 0.05 -0.07 -0.02 -0.01 0.00 -0.01 0.01 11 1 -0.15 0.04 -0.35 0.24 0.12 -0.04 0.03 0.03 -0.06 12 6 -0.10 0.02 -0.09 0.00 0.01 -0.01 0.01 0.01 0.00 13 1 0.49 -0.09 0.03 0.08 -0.10 0.00 0.00 -0.10 -0.02 14 1 0.30 0.00 0.40 0.02 -0.03 0.12 -0.05 -0.06 0.08 15 1 0.19 -0.19 0.33 0.04 -0.03 0.03 -0.06 0.06 -0.04 16 8 0.00 0.00 -0.01 0.00 0.04 -0.01 0.00 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 0.06 -0.02 0.03 0.32 -0.10 0.16 0.01 0.00 0.01 19 8 -0.02 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.7704 1493.7516 1506.5684 Red. masses -- 1.0640 1.0467 1.0493 Frc consts -- 1.3951 1.3761 1.4032 IR Inten -- 4.4205 8.1262 9.7146 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.27 0.55 -0.04 0.06 -0.13 -0.21 -0.03 -0.08 2 6 -0.03 0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 0.02 3 1 0.25 -0.49 -0.13 -0.06 0.11 0.03 0.29 0.00 0.06 4 1 0.08 0.41 0.01 -0.02 -0.10 -0.01 0.13 -0.08 -0.34 5 6 -0.04 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 6 1 0.13 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.04 0.00 7 6 0.02 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 8 1 -0.02 -0.07 -0.02 -0.07 0.08 0.00 -0.01 0.04 0.01 9 1 -0.03 -0.05 0.05 0.01 0.05 -0.09 -0.01 0.00 -0.03 10 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.03 11 1 0.04 0.01 0.00 0.09 0.01 -0.01 0.00 0.04 -0.08 12 6 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.03 0.00 0.03 13 1 0.03 0.16 0.03 0.17 0.64 0.11 -0.28 0.08 -0.02 14 1 0.01 0.04 -0.11 -0.09 0.11 -0.42 0.44 0.31 -0.21 15 1 0.04 -0.03 0.11 0.07 -0.03 0.51 0.32 -0.35 -0.27 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -- 1510.0086 3045.4290 3055.4958 Red. masses -- 1.0544 1.0838 1.0371 Frc consts -- 1.4165 5.9221 5.7049 IR Inten -- 1.4642 11.9263 12.7759 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.07 0.09 0.01 -0.01 -0.01 0.23 -0.45 -0.31 2 6 0.03 -0.01 -0.03 0.00 0.00 0.01 0.02 0.04 -0.01 3 1 -0.48 0.03 -0.09 0.02 0.03 -0.12 -0.10 -0.19 0.62 4 1 -0.22 0.08 0.54 -0.01 0.01 0.00 -0.38 0.12 -0.18 5 6 0.01 -0.03 -0.02 0.01 0.02 -0.08 0.00 0.00 0.00 6 1 0.01 0.10 0.01 -0.17 -0.27 0.91 -0.01 -0.01 0.04 7 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 8 1 0.03 0.08 0.02 0.04 0.04 -0.20 0.02 0.02 -0.11 9 1 -0.07 0.01 -0.09 -0.02 0.03 0.02 -0.03 0.07 0.03 10 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.04 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 0.05 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.26 0.18 -0.12 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.19 -0.21 -0.16 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.1026 3068.2885 3111.7650 Red. masses -- 1.0369 1.0604 1.0927 Frc consts -- 5.7282 5.8818 6.2337 IR Inten -- 8.3481 21.4811 0.9965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.02 0.03 -0.07 -0.04 -0.03 0.05 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 1 0.00 0.01 -0.02 -0.01 -0.02 0.06 -0.01 -0.02 0.07 4 1 0.02 -0.01 0.01 -0.06 0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 1 0.01 0.02 -0.07 -0.03 -0.05 0.18 0.01 0.01 -0.05 7 6 0.00 -0.01 0.01 0.00 0.05 -0.04 -0.02 0.03 0.05 8 1 0.04 0.04 -0.20 -0.14 -0.14 0.74 0.06 0.08 -0.36 9 1 -0.05 0.11 0.06 0.20 -0.44 -0.22 0.21 -0.45 -0.21 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.02 11 1 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.28 0.63 0.24 12 6 -0.04 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.01 13 1 -0.12 -0.07 0.55 -0.03 -0.02 0.13 0.01 0.01 -0.04 14 1 0.21 -0.47 -0.20 0.06 -0.14 -0.06 0.05 -0.10 -0.05 15 1 0.36 0.41 -0.06 0.11 0.12 -0.02 -0.06 -0.07 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.8929 3131.0932 3143.0546 Red. masses -- 1.0965 1.1019 1.1022 Frc consts -- 6.3045 6.3647 6.4155 IR Inten -- 1.9631 23.6849 15.3746 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.18 -0.12 -0.26 0.53 0.35 -0.01 0.02 0.01 2 6 -0.01 0.01 0.03 0.03 -0.03 -0.08 0.00 0.00 0.00 3 1 0.03 0.06 -0.20 -0.09 -0.19 0.59 0.00 -0.01 0.02 4 1 0.01 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 -0.02 -0.04 0.11 0.00 0.00 0.01 7 6 0.02 -0.03 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.01 8 1 -0.06 -0.07 0.34 -0.03 -0.03 0.15 -0.01 -0.02 0.07 9 1 -0.22 0.48 0.23 -0.09 0.20 0.09 -0.02 0.06 0.03 10 6 0.02 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.23 0.52 0.19 -0.04 0.10 0.04 -0.03 0.07 0.03 12 6 -0.01 0.02 0.02 0.00 0.01 0.01 0.05 0.03 -0.07 13 1 0.03 0.02 -0.14 0.01 0.01 -0.07 -0.15 -0.09 0.74 14 1 0.09 -0.20 -0.08 0.03 -0.07 -0.03 -0.06 0.16 0.05 15 1 -0.05 -0.05 0.01 0.00 0.00 0.00 -0.40 -0.45 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.0309 3152.8980 3823.8839 Red. masses -- 1.1022 1.1011 1.0685 Frc consts -- 6.4440 6.4493 9.2055 IR Inten -- 15.6802 11.8638 31.4771 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.11 -0.23 -0.17 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.07 0.04 -0.04 0.00 0.00 0.00 3 1 0.01 0.01 -0.03 -0.06 -0.08 0.28 0.00 0.00 0.00 4 1 -0.05 0.01 -0.02 0.78 -0.23 0.37 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 -0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.07 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 10 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.12 -0.26 -0.09 0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.04 -0.20 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.30 -0.63 -0.26 0.02 -0.03 -0.01 0.00 0.00 0.00 15 1 -0.36 -0.39 0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.39 -0.80 0.44 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 710.199442062.661302089.07052 X 0.99901 0.02402 0.03752 Y -0.01967 0.99349 -0.11221 Z -0.03997 0.11136 0.99298 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12196 0.04199 0.04146 Rotational constants (GHZ): 2.54118 0.87496 0.86390 Zero-point vibrational energy 435701.7 (Joules/Mol) 104.13521 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.70 117.44 149.79 195.79 253.41 (Kelvin) 320.51 322.87 371.35 392.87 442.65 481.37 505.92 649.06 705.12 821.02 887.62 1151.30 1204.91 1294.92 1328.84 1403.70 1455.62 1479.35 1550.78 1641.22 1649.71 1676.04 1711.85 1779.63 1858.39 1890.55 1973.81 1986.12 2021.91 2030.52 2038.65 2043.48 2059.24 2107.78 2146.32 2149.17 2167.61 2172.56 4381.69 4396.17 4405.68 4414.58 4477.13 4494.58 4504.94 4522.15 4532.19 4536.31 5501.71 Zero-point correction= 0.165950 (Hartree/Particle) Thermal correction to Energy= 0.176946 Thermal correction to Enthalpy= 0.177890 Thermal correction to Gibbs Free Energy= 0.128319 Sum of electronic and zero-point Energies= -497.700911 Sum of electronic and thermal Energies= -497.689916 Sum of electronic and thermal Enthalpies= -497.688971 Sum of electronic and thermal Free Energies= -497.738543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.035 38.428 104.331 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.505 Vibrational 109.258 32.467 32.835 Vibration 1 0.594 1.983 5.631 Vibration 2 0.600 1.962 3.852 Vibration 3 0.605 1.946 3.376 Vibration 4 0.614 1.917 2.858 Vibration 5 0.628 1.872 2.369 Vibration 6 0.648 1.806 1.937 Vibration 7 0.649 1.804 1.923 Vibration 8 0.667 1.749 1.675 Vibration 9 0.676 1.723 1.577 Vibration 10 0.698 1.659 1.375 Vibration 11 0.716 1.606 1.238 Vibration 12 0.728 1.572 1.159 Vibration 13 0.810 1.358 0.792 Vibration 14 0.846 1.272 0.683 Vibration 15 0.927 1.095 0.503 Vibration 16 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.949898D-59 -59.022323 -135.903921 Total V=0 0.203809D+18 17.309223 39.855959 Vib (Bot) 0.122927D-72 -72.910353 -167.882292 Vib (Bot) 1 0.624378D+01 0.795448 1.831586 Vib (Bot) 2 0.252251D+01 0.401834 0.925256 Vib (Bot) 3 0.196967D+01 0.294393 0.677865 Vib (Bot) 4 0.149581D+01 0.174876 0.402668 Vib (Bot) 5 0.114185D+01 0.057610 0.132652 Vib (Bot) 6 0.886921D+00 -0.052115 -0.119999 Vib (Bot) 7 0.879823D+00 -0.055605 -0.128035 Vib (Bot) 8 0.753250D+00 -0.123061 -0.283358 Vib (Bot) 9 0.706665D+00 -0.150787 -0.347199 Vib (Bot) 10 0.615447D+00 -0.210809 -0.485406 Vib (Bot) 11 0.556896D+00 -0.254226 -0.585376 Vib (Bot) 12 0.524140D+00 -0.280553 -0.645997 Vib (Bot) 13 0.379790D+00 -0.420456 -0.968136 Vib (Bot) 14 0.338297D+00 -0.470702 -1.083830 Vib (Bot) 15 0.269536D+00 -0.569383 -1.311052 Vib (Bot) 16 0.237815D+00 -0.623760 -1.436262 Vib (V=0) 0.263750D+04 3.421193 7.877588 Vib (V=0) 1 0.676377D+01 0.830189 1.911581 Vib (V=0) 2 0.307159D+01 0.487363 1.122195 Vib (V=0) 3 0.253214D+01 0.403488 0.929065 Vib (V=0) 4 0.207716D+01 0.317471 0.731004 Vib (V=0) 5 0.174653D+01 0.242175 0.557629 Vib (V=0) 6 0.151815D+01 0.181315 0.417492 Vib (V=0) 7 0.151197D+01 0.179544 0.413415 Vib (V=0) 8 0.140409D+01 0.147396 0.339392 Vib (V=0) 9 0.136566D+01 0.135344 0.311641 Vib (V=0) 10 0.129295D+01 0.111583 0.256929 Vib (V=0) 11 0.124842D+01 0.096361 0.221879 Vib (V=0) 12 0.122438D+01 0.087915 0.202432 Vib (V=0) 13 0.112789D+01 0.052265 0.120345 Vib (V=0) 14 0.110369D+01 0.042848 0.098662 Vib (V=0) 15 0.106802D+01 0.028580 0.065809 Vib (V=0) 16 0.105368D+01 0.022707 0.052284 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.626220D+06 5.796727 13.347457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003953 0.000004454 0.000002132 2 6 0.000000787 0.000000424 -0.000001712 3 1 -0.000000803 -0.000000567 -0.000002555 4 1 0.000004197 0.000000425 0.000001010 5 6 -0.000004694 -0.000000731 0.000004171 6 1 0.000001270 -0.000003323 -0.000000081 7 6 -0.000009241 -0.000006247 0.000020726 8 1 0.000003978 0.000002727 -0.000006182 9 1 -0.000000159 0.000005757 -0.000003696 10 6 0.000004737 0.000003605 -0.000016590 11 1 0.000000400 -0.000003537 0.000008347 12 6 0.000002739 -0.000005948 -0.000002684 13 1 -0.000003652 0.000005571 -0.000001217 14 1 -0.000003777 0.000006040 0.000001289 15 1 -0.000003567 -0.000001101 -0.000001046 16 8 -0.000010112 -0.000002034 -0.000011269 17 8 0.000011410 -0.000001638 0.000002629 18 1 -0.000002708 -0.000007737 0.000004789 19 8 -0.000022258 0.000051573 0.000021673 20 8 0.000027500 -0.000047711 -0.000019733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051573 RMS 0.000012146 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058673 RMS 0.000007168 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00153 0.00211 0.00256 0.00322 0.00672 Eigenvalues --- 0.00735 0.01016 0.03376 0.03720 0.03792 Eigenvalues --- 0.04009 0.04430 0.04447 0.04517 0.04532 Eigenvalues --- 0.05546 0.05683 0.06600 0.06892 0.07545 Eigenvalues --- 0.10959 0.12431 0.12494 0.13242 0.13460 Eigenvalues --- 0.14257 0.14407 0.17119 0.17825 0.18622 Eigenvalues --- 0.19118 0.19746 0.20816 0.25070 0.27191 Eigenvalues --- 0.28575 0.30219 0.30656 0.32236 0.33096 Eigenvalues --- 0.33671 0.33936 0.34045 0.34272 0.34355 Eigenvalues --- 0.34400 0.34488 0.34970 0.35036 0.35125 Eigenvalues --- 0.36094 0.43028 0.52424 0.53248 Angle between quadratic step and forces= 79.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038727 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 0.00000 0.00000 0.00001 0.00001 2.06019 R2 2.06102 0.00000 0.00000 0.00001 0.00001 2.06103 R3 2.05537 0.00000 0.00000 0.00001 0.00001 2.05538 R4 2.86525 0.00001 0.00000 0.00003 0.00003 2.86528 R5 2.06762 0.00000 0.00000 -0.00001 -0.00001 2.06762 R6 2.87488 0.00000 0.00000 0.00001 0.00001 2.87488 R7 2.69786 0.00001 0.00000 0.00003 0.00003 2.69789 R8 2.06391 0.00001 0.00000 0.00002 0.00002 2.06394 R9 2.06066 0.00000 0.00000 0.00001 0.00001 2.06067 R10 2.86931 0.00000 0.00000 -0.00004 -0.00004 2.86927 R11 2.05732 0.00000 0.00000 0.00001 0.00001 2.05733 R12 2.85953 0.00001 0.00000 0.00001 0.00001 2.85954 R13 2.76969 0.00000 0.00000 0.00008 0.00008 2.76977 R14 2.05873 0.00000 0.00000 0.00000 0.00000 2.05873 R15 2.05803 0.00001 0.00000 0.00002 0.00002 2.05805 R16 2.05744 0.00000 0.00000 0.00001 0.00001 2.05745 R17 2.68713 0.00001 0.00000 0.00005 0.00005 2.68717 R18 1.81936 0.00001 0.00000 0.00001 0.00001 1.81937 R19 2.45721 -0.00006 0.00000 -0.00013 -0.00013 2.45708 A1 1.89765 0.00000 0.00000 -0.00001 -0.00001 1.89764 A2 1.89243 0.00000 0.00000 -0.00003 -0.00003 1.89241 A3 1.92062 0.00001 0.00000 0.00004 0.00004 1.92066 A4 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A5 1.92719 0.00000 0.00000 -0.00002 -0.00002 1.92717 A6 1.92782 0.00000 0.00000 0.00001 0.00001 1.92783 A7 1.91920 0.00000 0.00000 0.00003 0.00003 1.91923 A8 1.95819 0.00000 0.00000 -0.00001 -0.00001 1.95818 A9 1.94930 0.00000 0.00000 -0.00001 -0.00001 1.94929 A10 1.91563 0.00000 0.00000 0.00006 0.00006 1.91569 A11 1.88901 0.00000 0.00000 -0.00002 -0.00002 1.88899 A12 1.82960 0.00000 0.00000 -0.00005 -0.00005 1.82954 A13 1.90121 0.00000 0.00000 -0.00009 -0.00009 1.90113 A14 1.89499 0.00000 0.00000 0.00007 0.00007 1.89506 A15 2.00577 0.00000 0.00000 -0.00001 -0.00001 2.00575 A16 1.87267 0.00000 0.00000 -0.00005 -0.00005 1.87263 A17 1.88440 0.00000 0.00000 0.00003 0.00003 1.88443 A18 1.90052 0.00000 0.00000 0.00005 0.00005 1.90056 A19 1.92664 0.00000 0.00000 0.00004 0.00004 1.92668 A20 1.97832 0.00001 0.00000 0.00007 0.00007 1.97838 A21 1.92584 -0.00001 0.00000 -0.00006 -0.00006 1.92578 A22 1.93672 0.00000 0.00000 0.00006 0.00006 1.93678 A23 1.77043 0.00000 0.00000 -0.00005 -0.00005 1.77038 A24 1.91494 0.00000 0.00000 -0.00006 -0.00006 1.91488 A25 1.91084 0.00001 0.00000 0.00006 0.00006 1.91090 A26 1.92800 0.00000 0.00000 -0.00004 -0.00004 1.92795 A27 1.93379 0.00000 0.00000 0.00002 0.00002 1.93381 A28 1.89690 0.00000 0.00000 -0.00004 -0.00004 1.89686 A29 1.89302 0.00000 0.00000 0.00001 0.00001 1.89302 A30 1.90057 0.00000 0.00000 -0.00001 -0.00001 1.90056 A31 1.89468 0.00001 0.00000 0.00000 0.00000 1.89468 A32 1.77157 0.00000 0.00000 0.00000 0.00000 1.77157 A33 1.96505 -0.00001 0.00000 0.00002 0.00002 1.96507 D1 -1.01719 0.00000 0.00000 0.00029 0.00029 -1.01690 D2 1.12004 0.00000 0.00000 0.00037 0.00037 1.12042 D3 -3.11467 0.00000 0.00000 0.00029 0.00029 -3.11438 D4 -3.11216 0.00000 0.00000 0.00028 0.00028 -3.11188 D5 -0.97493 0.00000 0.00000 0.00037 0.00037 -0.97456 D6 1.07354 0.00000 0.00000 0.00029 0.00029 1.07383 D7 1.07171 0.00000 0.00000 0.00028 0.00028 1.07199 D8 -3.07424 0.00000 0.00000 0.00037 0.00037 -3.07387 D9 -1.02577 0.00000 0.00000 0.00029 0.00029 -1.02548 D10 1.09026 0.00000 0.00000 0.00025 0.00025 1.09051 D11 -0.94378 0.00000 0.00000 0.00032 0.00032 -0.94346 D12 -3.07646 0.00000 0.00000 0.00022 0.00022 -3.07624 D13 -3.05366 0.00000 0.00000 0.00032 0.00032 -3.05334 D14 1.19548 0.00000 0.00000 0.00039 0.00039 1.19588 D15 -0.93720 0.00000 0.00000 0.00029 0.00029 -0.93691 D16 -1.02840 0.00000 0.00000 0.00030 0.00030 -1.02810 D17 -3.06244 0.00000 0.00000 0.00037 0.00037 -3.06207 D18 1.08806 0.00000 0.00000 0.00027 0.00027 1.08833 D19 1.17206 0.00000 0.00000 0.00016 0.00016 1.17221 D20 -0.94304 0.00000 0.00000 0.00013 0.00013 -0.94291 D21 -2.98663 0.00000 0.00000 0.00010 0.00010 -2.98653 D22 -0.92542 0.00001 0.00000 0.00046 0.00046 -0.92496 D23 -3.11032 0.00000 0.00000 0.00031 0.00031 -3.11001 D24 1.01733 0.00000 0.00000 0.00039 0.00039 1.01772 D25 1.20019 0.00000 0.00000 0.00036 0.00036 1.20055 D26 -0.98471 0.00000 0.00000 0.00021 0.00021 -0.98450 D27 -3.14025 0.00000 0.00000 0.00029 0.00029 -3.13996 D28 -3.05512 0.00000 0.00000 0.00035 0.00035 -3.05477 D29 1.04317 0.00000 0.00000 0.00019 0.00019 1.04336 D30 -1.11237 0.00000 0.00000 0.00027 0.00027 -1.11209 D31 1.08368 0.00000 0.00000 -0.00054 -0.00054 1.08313 D32 -1.00465 0.00000 0.00000 -0.00051 -0.00051 -1.00516 D33 -3.11237 0.00000 0.00000 -0.00048 -0.00048 -3.11286 D34 -1.09579 0.00000 0.00000 -0.00069 -0.00069 -1.09648 D35 3.09906 0.00000 0.00000 -0.00065 -0.00065 3.09841 D36 0.99134 0.00000 0.00000 -0.00063 -0.00063 0.99071 D37 -3.03801 0.00000 0.00000 -0.00063 -0.00063 -3.03863 D38 1.15685 0.00000 0.00000 -0.00059 -0.00059 1.15626 D39 -0.95087 0.00000 0.00000 -0.00057 -0.00057 -0.95144 D40 1.06185 0.00000 0.00000 -0.00050 -0.00050 1.06135 D41 3.10402 0.00000 0.00000 -0.00051 -0.00051 3.10351 D42 -1.13002 0.00000 0.00000 -0.00050 -0.00050 -1.13051 D43 1.79963 0.00000 0.00000 0.00010 0.00010 1.79973 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001685 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.707210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0941 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5213 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4276 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0922 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5184 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5132 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4657 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0894 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.422 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9628 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3003 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.7273 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4285 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0434 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7134 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4199 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4558 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9622 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1959 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.6865 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7575 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.2323 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.8283 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9315 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5748 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.9219 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2964 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.9681 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.8915 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.3886 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3492 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.3426 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9661 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.4381 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.7181 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.4833 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.4661 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7978 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6841 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.462 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8947 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.557 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5035 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.5891 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.2807 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.1738 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -178.4575 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.3139 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.8594 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 61.5093 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.4043 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.1412 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.7725 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.4675 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -54.0744 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -176.2683 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.962 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.4962 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.6977 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -58.923 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -175.4648 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 62.3413 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 67.1538 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -54.0325 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.1216 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -53.0226 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -178.2081 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 58.2888 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 68.7657 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -56.4198 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -179.923 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -175.0453 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 59.7692 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -63.734 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.0901 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.5625 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -178.3258 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.7844 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.563 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 56.7997 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -174.065 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.2824 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -54.4809 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 60.8398 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 177.847 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -64.7451 -DE/DX = 0.0 ! ! 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 2 days 23 hours 10 minutes 23.5 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 20:24:56 2017.