Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105299/Gau-41435.inp" -scrdir="/scratch/8105299/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 41448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-p18.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 0.35942 2.70769 0.83805 6 1.09143 2.19007 0.21169 1 0.9989 2.56538 -0.81362 1 2.09064 2.43854 0.58251 6 0.8713 0.68396 0.27191 1 0.94362 0.30921 1.29613 6 -0.44074 0.2036 -0.38243 1 -0.45911 0.54817 -1.42644 6 -1.68937 0.70764 0.35904 1 -1.67883 1.80463 0.35544 1 -1.63232 0.38887 1.40694 6 -2.99463 0.20577 -0.26903 1 -3.04664 -0.88641 -0.2472 1 -3.08378 0.52696 -1.3146 1 -3.85749 0.6024 0.27796 8 2.014 0.10159 -0.45249 8 2.29115 -1.13565 -0.0744 8 -0.45064 -1.21325 -0.56599 8 -0.38399 -1.86277 0.73555 1 0.57352 -2.07113 0.75637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0944 estimate D2E/DX2 ! ! R4 R(2,5) 1.5233 estimate D2E/DX2 ! ! R5 R(5,6) 1.093 estimate D2E/DX2 ! ! R6 R(5,7) 1.5428 estimate D2E/DX2 ! ! R7 R(5,16) 1.473 estimate D2E/DX2 ! ! R8 R(7,8) 1.0996 estimate D2E/DX2 ! ! R9 R(7,9) 1.5372 estimate D2E/DX2 ! ! R10 R(7,18) 1.4287 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.533 estimate D2E/DX2 ! ! R14 R(12,13) 1.0936 estimate D2E/DX2 ! ! R15 R(12,14) 1.0974 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3231 estimate D2E/DX2 ! ! R18 R(18,19) 1.4561 estimate D2E/DX2 ! ! R19 R(19,20) 0.9801 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4985 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0344 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4009 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4451 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.3116 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0609 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.4984 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4532 estimate D2E/DX2 ! ! A9 A(2,5,16) 105.032 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.3005 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8995 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.1503 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.623 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.5884 estimate D2E/DX2 ! ! A15 A(5,7,18) 111.6626 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.9779 estimate D2E/DX2 ! ! A17 A(8,7,18) 100.8748 estimate D2E/DX2 ! ! A18 A(9,7,18) 112.4277 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.572 estimate D2E/DX2 ! ! A20 A(7,9,11) 108.8624 estimate D2E/DX2 ! ! A21 A(7,9,12) 112.7463 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.0534 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.5242 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.9117 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.0549 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3269 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3283 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.9052 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3029 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7972 estimate D2E/DX2 ! ! A31 A(5,16,17) 113.0593 estimate D2E/DX2 ! ! A32 A(7,18,19) 109.0986 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.1212 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.3295 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 67.7382 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.5748 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.8901 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -52.8224 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 66.8646 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.8438 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.0885 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -53.4015 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 56.418 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -65.6336 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 166.787 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -176.8933 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 61.055 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -66.5243 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -60.9383 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 177.0101 estimate D2E/DX2 ! ! D18 D(16,5,7,18) 49.4308 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 154.7955 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 36.6931 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -82.0443 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 59.785 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -56.4287 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -178.6702 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -61.4974 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -177.7111 estimate D2E/DX2 ! ! D27 D(8,7,9,12) 60.0475 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -173.0413 estimate D2E/DX2 ! ! D29 D(18,7,9,11) 70.745 estimate D2E/DX2 ! ! D30 D(18,7,9,12) -51.4964 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 62.911 estimate D2E/DX2 ! ! D32 D(8,7,18,19) 178.1375 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -64.7547 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.934 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.328 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -178.9683 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -178.0624 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.6756 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.9647 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.7153 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.0228 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.3825 estimate D2E/DX2 ! ! D43 D(7,18,19,20) -99.2172 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 0.359421 2.707690 0.838052 2 6 0 1.091425 2.190071 0.211685 3 1 0 0.998898 2.565380 -0.813623 4 1 0 2.090639 2.438541 0.582513 5 6 0 0.871302 0.683957 0.271912 6 1 0 0.943624 0.309209 1.296127 7 6 0 -0.440735 0.203602 -0.382432 8 1 0 -0.459113 0.548172 -1.426441 9 6 0 -1.689370 0.707644 0.359037 10 1 0 -1.678830 1.804625 0.355437 11 1 0 -1.632317 0.388869 1.406935 12 6 0 -2.994634 0.205765 -0.269028 13 1 0 -3.046639 -0.886411 -0.247203 14 1 0 -3.083781 0.526959 -1.314596 15 1 0 -3.857491 0.602404 0.277964 16 8 0 2.013997 0.101591 -0.452487 17 8 0 2.291146 -1.135646 -0.074398 18 8 0 -0.450637 -1.213246 -0.565991 19 8 0 -0.383988 -1.862768 0.735554 20 1 0 0.573515 -2.071126 0.756373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093661 0.000000 3 H 1.776855 1.095753 0.000000 4 H 1.770553 1.094385 1.776846 0.000000 5 C 2.162876 1.523306 2.175872 2.159125 0.000000 6 H 2.510744 2.176121 3.089403 2.521694 1.093016 7 C 2.898325 2.578090 2.799369 3.511969 1.542838 8 H 3.234416 2.789885 2.563293 3.756411 2.161676 9 C 2.902961 3.154699 3.471757 4.163462 2.562263 10 H 2.280989 2.800633 3.019218 3.829140 2.786763 11 H 3.109273 3.477315 4.073251 4.329114 2.764681 12 C 4.328388 4.567760 4.670403 5.618755 3.932778 13 H 5.069180 5.176765 5.348090 6.175383 4.252740 14 H 4.609243 4.746348 4.590686 5.833334 4.264310 15 H 4.746396 5.197773 5.350640 6.232528 4.729500 16 O 3.345873 2.377817 2.689071 2.557036 1.472975 17 O 4.397199 3.547051 3.989229 3.639581 2.333847 18 O 4.242790 3.816451 4.054687 4.594855 2.459468 19 O 4.631657 4.344742 4.890891 4.964721 2.876895 20 H 4.784307 4.326975 4.913555 4.761196 2.813159 6 7 8 9 10 6 H 0.000000 7 C 2.178340 0.000000 8 H 3.071995 1.099555 0.000000 9 C 2.823038 1.537181 2.174142 0.000000 10 H 3.162030 2.154206 2.498294 1.097038 0.000000 11 H 2.579553 2.157783 3.070799 1.096797 1.764136 12 C 4.239138 2.556416 2.808151 1.532991 2.162788 13 H 4.442249 2.827923 3.184952 2.179614 3.078271 14 H 4.804506 2.821202 2.627136 2.185881 2.528899 15 H 4.916638 3.502769 3.802224 2.172187 2.489558 16 O 2.060693 2.457849 2.695235 3.839375 4.146087 17 O 2.404529 3.058046 3.496740 4.407958 4.958897 18 O 2.780165 1.428723 1.960367 2.465756 3.386005 19 O 2.606584 2.350106 3.239213 2.907371 3.907797 20 H 2.468666 2.738607 3.562544 3.605563 4.500584 11 12 13 14 15 11 H 0.000000 12 C 2.167553 0.000000 13 H 2.522463 1.093631 0.000000 14 H 3.087482 1.097418 1.771531 0.000000 15 H 2.504311 1.095922 1.774782 1.772164 0.000000 16 O 4.103119 5.013072 5.160264 5.187631 5.937907 17 O 4.462293 5.456806 5.346394 5.761266 6.399274 18 O 2.802780 2.928088 2.635844 3.243789 3.951645 19 O 2.660629 3.479007 3.001465 4.147625 4.283887 20 H 3.367566 4.355154 3.939065 4.941131 5.197158 16 17 18 19 20 16 O 0.000000 17 O 1.323072 0.000000 18 O 2.795729 2.786586 0.000000 19 O 3.319711 2.888091 1.456139 0.000000 20 H 2.873505 2.124985 1.879758 0.980132 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 0.359421 2.707690 0.838052 2 6 0 1.091425 2.190071 0.211685 3 1 0 0.998898 2.565380 -0.813623 4 1 0 2.090639 2.438541 0.582513 5 6 0 0.871302 0.683957 0.271912 6 1 0 0.943624 0.309209 1.296127 7 6 0 -0.440735 0.203602 -0.382432 8 1 0 -0.459113 0.548172 -1.426441 9 6 0 -1.689370 0.707644 0.359037 10 1 0 -1.678830 1.804625 0.355437 11 1 0 -1.632317 0.388869 1.406935 12 6 0 -2.994634 0.205765 -0.269028 13 1 0 -3.046639 -0.886411 -0.247203 14 1 0 -3.083781 0.526959 -1.314596 15 1 0 -3.857491 0.602404 0.277964 16 8 0 2.013997 0.101591 -0.452487 17 8 0 2.291146 -1.135646 -0.074398 18 8 0 -0.450637 -1.213246 -0.565991 19 8 0 -0.383988 -1.862768 0.735554 20 1 0 0.573515 -2.071126 0.756373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1807514 1.2612294 0.8912826 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7861423981 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7736995416 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-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) = -497.863534217 A.U. after 19 cycles NFock= 19 Conv=0.49D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** 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 -- -19.38220 -19.33718 -19.31734 -19.30628 -10.37103 Alpha occ. eigenvalues -- -10.36173 -10.30749 -10.29955 -10.28031 -1.30289 Alpha occ. eigenvalues -- -1.22218 -1.02746 -0.99458 -0.89466 -0.85777 Alpha occ. eigenvalues -- -0.79105 -0.72834 -0.69509 -0.63255 -0.61986 Alpha occ. eigenvalues -- -0.60841 -0.58543 -0.56738 -0.54566 -0.52964 Alpha occ. eigenvalues -- -0.52207 -0.50673 -0.49702 -0.47574 -0.46363 Alpha occ. eigenvalues -- -0.45421 -0.43947 -0.43029 -0.39074 -0.38827 Alpha occ. eigenvalues -- -0.37708 -0.35731 Alpha virt. eigenvalues -- 0.02617 0.03392 0.03664 0.04314 0.05173 Alpha virt. eigenvalues -- 0.05650 0.05948 0.06104 0.06841 0.07869 Alpha virt. eigenvalues -- 0.08129 0.08792 0.10212 0.10669 0.11376 Alpha virt. eigenvalues -- 0.11545 0.11689 0.12039 0.12327 0.12974 Alpha virt. eigenvalues -- 0.13260 0.13675 0.14234 0.14507 0.15211 Alpha virt. eigenvalues -- 0.15494 0.15905 0.15987 0.16657 0.17357 Alpha virt. eigenvalues -- 0.17814 0.18832 0.19573 0.20059 0.20380 Alpha virt. eigenvalues -- 0.21117 0.21319 0.21789 0.22147 0.22635 Alpha virt. eigenvalues -- 0.23381 0.23854 0.25237 0.25272 0.25931 Alpha virt. eigenvalues -- 0.26063 0.26534 0.26898 0.27362 0.27623 Alpha virt. eigenvalues -- 0.28173 0.28552 0.28833 0.29660 0.29883 Alpha virt. eigenvalues -- 0.30887 0.31006 0.31868 0.32140 0.32886 Alpha virt. eigenvalues -- 0.33282 0.34248 0.34473 0.34880 0.35181 Alpha virt. eigenvalues -- 0.35451 0.36398 0.36911 0.37337 0.37880 Alpha virt. eigenvalues -- 0.38609 0.38771 0.39103 0.39224 0.39883 Alpha virt. eigenvalues -- 0.40794 0.40837 0.41213 0.41721 0.42409 Alpha virt. eigenvalues -- 0.42717 0.43203 0.43386 0.43938 0.44438 Alpha virt. eigenvalues -- 0.45062 0.45441 0.46271 0.46748 0.47022 Alpha virt. eigenvalues -- 0.47607 0.47791 0.48774 0.49463 0.50110 Alpha virt. eigenvalues -- 0.50529 0.51125 0.51307 0.52734 0.52887 Alpha virt. eigenvalues -- 0.53368 0.53910 0.54823 0.55039 0.55604 Alpha virt. eigenvalues -- 0.56241 0.56441 0.57044 0.58139 0.58564 Alpha virt. eigenvalues -- 0.58993 0.59245 0.60084 0.60684 0.61000 Alpha virt. eigenvalues -- 0.61615 0.62295 0.62909 0.63694 0.64549 Alpha virt. eigenvalues -- 0.65216 0.65997 0.67256 0.68219 0.69582 Alpha virt. eigenvalues -- 0.69991 0.70739 0.71505 0.72089 0.72982 Alpha virt. eigenvalues -- 0.74008 0.74572 0.74795 0.76031 0.76583 Alpha virt. eigenvalues -- 0.77590 0.77933 0.78162 0.79274 0.79810 Alpha virt. eigenvalues -- 0.80146 0.80765 0.81350 0.82123 0.83577 Alpha virt. eigenvalues -- 0.84069 0.84194 0.84492 0.84847 0.85530 Alpha virt. eigenvalues -- 0.85742 0.86489 0.87394 0.87933 0.88620 Alpha virt. eigenvalues -- 0.89186 0.90085 0.90742 0.91077 0.91679 Alpha virt. eigenvalues -- 0.92186 0.93577 0.94110 0.94444 0.94950 Alpha virt. eigenvalues -- 0.95798 0.96091 0.96620 0.97195 0.98006 Alpha virt. eigenvalues -- 0.98951 0.99729 1.01103 1.01438 1.02241 Alpha virt. eigenvalues -- 1.02862 1.03227 1.03883 1.04041 1.04867 Alpha virt. eigenvalues -- 1.05477 1.05855 1.06522 1.06992 1.07344 Alpha virt. eigenvalues -- 1.08262 1.08525 1.09197 1.09784 1.10737 Alpha virt. eigenvalues -- 1.11711 1.12014 1.12318 1.13333 1.14647 Alpha virt. eigenvalues -- 1.15209 1.16019 1.16776 1.17415 1.17800 Alpha virt. eigenvalues -- 1.19534 1.20005 1.20774 1.22043 1.22497 Alpha virt. eigenvalues -- 1.23055 1.24337 1.25548 1.25703 1.26544 Alpha virt. eigenvalues -- 1.27040 1.27355 1.28434 1.29107 1.30207 Alpha virt. eigenvalues -- 1.30717 1.31747 1.32977 1.33224 1.33763 Alpha virt. eigenvalues -- 1.35121 1.35845 1.36358 1.36990 1.37590 Alpha virt. eigenvalues -- 1.37656 1.39337 1.39952 1.41141 1.41807 Alpha virt. eigenvalues -- 1.43062 1.43673 1.44000 1.46251 1.46838 Alpha virt. eigenvalues -- 1.47164 1.49194 1.49753 1.50242 1.50782 Alpha virt. eigenvalues -- 1.51113 1.51738 1.52657 1.53816 1.55066 Alpha virt. eigenvalues -- 1.55503 1.56326 1.56838 1.57552 1.58060 Alpha virt. eigenvalues -- 1.59207 1.59622 1.59888 1.60463 1.61486 Alpha virt. eigenvalues -- 1.62052 1.62554 1.62959 1.63599 1.64322 Alpha virt. eigenvalues -- 1.65724 1.66153 1.66733 1.67524 1.68907 Alpha virt. eigenvalues -- 1.69752 1.70911 1.71245 1.71928 1.72174 Alpha virt. eigenvalues -- 1.73309 1.74081 1.75028 1.75383 1.75805 Alpha virt. eigenvalues -- 1.76664 1.77932 1.78343 1.79571 1.79867 Alpha virt. eigenvalues -- 1.81157 1.81651 1.82257 1.83727 1.84570 Alpha virt. eigenvalues -- 1.85521 1.86195 1.86626 1.89220 1.90065 Alpha virt. eigenvalues -- 1.91107 1.91343 1.92238 1.92872 1.94799 Alpha virt. eigenvalues -- 1.95406 1.96947 1.97618 1.99048 1.99781 Alpha virt. eigenvalues -- 2.00748 2.01782 2.02048 2.02797 2.04723 Alpha virt. eigenvalues -- 2.06280 2.06882 2.07882 2.09202 2.10681 Alpha virt. eigenvalues -- 2.10916 2.11906 2.12324 2.13452 2.14077 Alpha virt. eigenvalues -- 2.15735 2.16380 2.17501 2.18111 2.19705 Alpha virt. eigenvalues -- 2.19907 2.21613 2.22617 2.23046 2.23505 Alpha virt. eigenvalues -- 2.24471 2.25712 2.27271 2.28019 2.29779 Alpha virt. eigenvalues -- 2.30565 2.32099 2.33563 2.35306 2.35951 Alpha virt. eigenvalues -- 2.36422 2.38061 2.39432 2.40984 2.42580 Alpha virt. eigenvalues -- 2.43863 2.44772 2.45501 2.47640 2.48474 Alpha virt. eigenvalues -- 2.49924 2.51456 2.54863 2.55342 2.57409 Alpha virt. eigenvalues -- 2.58303 2.60269 2.61038 2.65382 2.67024 Alpha virt. eigenvalues -- 2.68221 2.68881 2.70580 2.71522 2.75671 Alpha virt. eigenvalues -- 2.76314 2.77103 2.79761 2.81291 2.82323 Alpha virt. eigenvalues -- 2.84795 2.85407 2.88657 2.90213 2.91186 Alpha virt. eigenvalues -- 2.95301 2.96834 2.97923 2.99998 3.00290 Alpha virt. eigenvalues -- 3.01828 3.05846 3.07454 3.09997 3.11488 Alpha virt. eigenvalues -- 3.12492 3.14885 3.17129 3.18049 3.20606 Alpha virt. eigenvalues -- 3.20982 3.22509 3.23155 3.24243 3.26464 Alpha virt. eigenvalues -- 3.27609 3.28778 3.31022 3.33716 3.34261 Alpha virt. eigenvalues -- 3.34521 3.37729 3.38911 3.40899 3.42718 Alpha virt. eigenvalues -- 3.43815 3.44000 3.45896 3.47119 3.47500 Alpha virt. eigenvalues -- 3.48390 3.49931 3.50646 3.52276 3.53560 Alpha virt. eigenvalues -- 3.55911 3.56521 3.58125 3.59331 3.61370 Alpha virt. eigenvalues -- 3.62013 3.63574 3.65638 3.66027 3.67558 Alpha virt. eigenvalues -- 3.68527 3.68904 3.70821 3.71433 3.72850 Alpha virt. eigenvalues -- 3.73508 3.75273 3.75673 3.76142 3.77317 Alpha virt. eigenvalues -- 3.79279 3.80071 3.82353 3.83933 3.84633 Alpha virt. eigenvalues -- 3.85097 3.87216 3.89268 3.92362 3.93331 Alpha virt. eigenvalues -- 3.94298 3.95192 3.96104 3.98304 3.99508 Alpha virt. eigenvalues -- 4.00616 4.01621 4.02858 4.04847 4.05461 Alpha virt. eigenvalues -- 4.06283 4.07516 4.08622 4.10055 4.11504 Alpha virt. eigenvalues -- 4.13962 4.14542 4.15340 4.16629 4.18644 Alpha virt. eigenvalues -- 4.19559 4.20417 4.22688 4.24547 4.25707 Alpha virt. eigenvalues -- 4.26899 4.30090 4.30459 4.32774 4.33927 Alpha virt. eigenvalues -- 4.35615 4.36568 4.37901 4.38367 4.41646 Alpha virt. eigenvalues -- 4.43189 4.44533 4.45887 4.47327 4.48217 Alpha virt. eigenvalues -- 4.50367 4.50463 4.52835 4.53262 4.55450 Alpha virt. eigenvalues -- 4.56655 4.58230 4.59831 4.61545 4.62913 Alpha virt. eigenvalues -- 4.63897 4.65361 4.65927 4.68394 4.68970 Alpha virt. eigenvalues -- 4.71224 4.73273 4.73876 4.77695 4.80205 Alpha virt. eigenvalues -- 4.81128 4.83243 4.84815 4.85051 4.88021 Alpha virt. eigenvalues -- 4.89263 4.91408 4.92050 4.93515 4.95574 Alpha virt. eigenvalues -- 4.96486 4.99139 4.99604 5.01912 5.03937 Alpha virt. eigenvalues -- 5.04828 5.06763 5.08779 5.09818 5.10373 Alpha virt. eigenvalues -- 5.12096 5.13687 5.14871 5.16497 5.18615 Alpha virt. eigenvalues -- 5.19019 5.20952 5.21305 5.23021 5.25125 Alpha virt. eigenvalues -- 5.27136 5.27619 5.28850 5.31788 5.37715 Alpha virt. eigenvalues -- 5.38799 5.40097 5.41936 5.43804 5.45929 Alpha virt. eigenvalues -- 5.48725 5.50560 5.50948 5.52467 5.54927 Alpha virt. eigenvalues -- 5.57177 5.58153 5.64319 5.66023 5.68262 Alpha virt. eigenvalues -- 5.74207 5.74761 5.79264 5.82690 5.86463 Alpha virt. eigenvalues -- 5.87937 5.90836 5.91603 5.93216 5.94782 Alpha virt. eigenvalues -- 5.95961 5.98721 6.01177 6.06910 6.08744 Alpha virt. eigenvalues -- 6.18229 6.20499 6.21297 6.26506 6.27984 Alpha virt. eigenvalues -- 6.33205 6.38496 6.39240 6.41562 6.46859 Alpha virt. eigenvalues -- 6.48413 6.50293 6.50846 6.52239 6.53115 Alpha virt. eigenvalues -- 6.56577 6.57902 6.59306 6.62470 6.63302 Alpha virt. eigenvalues -- 6.66378 6.69072 6.70450 6.73250 6.78593 Alpha virt. eigenvalues -- 6.80342 6.80817 6.86213 6.89772 6.92457 Alpha virt. eigenvalues -- 6.93617 6.94591 6.99146 7.00461 7.01373 Alpha virt. eigenvalues -- 7.05195 7.08918 7.09692 7.11399 7.15887 Alpha virt. eigenvalues -- 7.18963 7.21645 7.25401 7.30405 7.36856 Alpha virt. eigenvalues -- 7.41321 7.43698 7.49319 7.63538 7.70159 Alpha virt. eigenvalues -- 7.79316 7.83641 7.90961 8.18600 8.34949 Alpha virt. eigenvalues -- 8.35293 13.43370 14.95268 15.23433 15.52151 Alpha virt. eigenvalues -- 17.16450 17.22860 17.43726 17.85960 18.96427 Beta occ. eigenvalues -- -19.37329 -19.32035 -19.31719 -19.30630 -10.37134 Beta occ. eigenvalues -- -10.36146 -10.30743 -10.29947 -10.28030 -1.27460 Beta occ. eigenvalues -- -1.22159 -1.02391 -0.96945 -0.88869 -0.84844 Beta occ. eigenvalues -- -0.79003 -0.72396 -0.69336 -0.62184 -0.60931 Beta occ. eigenvalues -- -0.59504 -0.57698 -0.55915 -0.52844 -0.52133 Beta occ. eigenvalues -- -0.50808 -0.50138 -0.48699 -0.47464 -0.46190 Beta occ. eigenvalues -- -0.44590 -0.43475 -0.42721 -0.38666 -0.36675 Beta occ. eigenvalues -- -0.36096 Beta virt. eigenvalues -- -0.04635 0.02621 0.03418 0.03663 0.04361 Beta virt. eigenvalues -- 0.05170 0.05664 0.05996 0.06121 0.06854 Beta virt. eigenvalues -- 0.07936 0.08135 0.08812 0.10222 0.10692 Beta virt. eigenvalues -- 0.11436 0.11623 0.11730 0.12087 0.12520 Beta virt. eigenvalues -- 0.13007 0.13341 0.14011 0.14254 0.14544 Beta virt. eigenvalues -- 0.15233 0.15541 0.15928 0.16077 0.16659 Beta virt. eigenvalues -- 0.17497 0.17867 0.18923 0.19585 0.20101 Beta virt. eigenvalues -- 0.20589 0.21237 0.21391 0.22127 0.22233 Beta virt. eigenvalues -- 0.22864 0.23425 0.23900 0.25383 0.25570 Beta virt. eigenvalues -- 0.26030 0.26155 0.26630 0.26970 0.27433 Beta virt. eigenvalues -- 0.27685 0.28210 0.28663 0.28879 0.29740 Beta virt. eigenvalues -- 0.30032 0.30911 0.31112 0.31882 0.32155 Beta virt. eigenvalues -- 0.32903 0.33317 0.34273 0.34496 0.34907 Beta virt. eigenvalues -- 0.35226 0.35471 0.36422 0.36923 0.37398 Beta virt. eigenvalues -- 0.37958 0.38624 0.38799 0.39114 0.39257 Beta virt. eigenvalues -- 0.39938 0.40805 0.40873 0.41285 0.41737 Beta virt. eigenvalues -- 0.42424 0.42746 0.43239 0.43423 0.44019 Beta virt. eigenvalues -- 0.44444 0.45093 0.45440 0.46304 0.46776 Beta virt. eigenvalues -- 0.47027 0.47626 0.47804 0.48806 0.49504 Beta virt. eigenvalues -- 0.50169 0.50543 0.51143 0.51346 0.52751 Beta virt. eigenvalues -- 0.52943 0.53373 0.53918 0.54838 0.55125 Beta virt. eigenvalues -- 0.55659 0.56263 0.56499 0.57100 0.58157 Beta virt. eigenvalues -- 0.58578 0.59031 0.59302 0.60135 0.60715 Beta virt. eigenvalues -- 0.61104 0.61658 0.62310 0.62911 0.63710 Beta virt. eigenvalues -- 0.64740 0.65251 0.66184 0.67296 0.68325 Beta virt. eigenvalues -- 0.69592 0.70045 0.70784 0.71572 0.72220 Beta virt. eigenvalues -- 0.73067 0.74136 0.74633 0.74823 0.76053 Beta virt. eigenvalues -- 0.76609 0.77874 0.77960 0.78274 0.79371 Beta virt. eigenvalues -- 0.79832 0.80478 0.80846 0.81407 0.82164 Beta virt. eigenvalues -- 0.83718 0.84112 0.84230 0.84535 0.85060 Beta virt. eigenvalues -- 0.85549 0.85790 0.86538 0.87462 0.88040 Beta virt. eigenvalues -- 0.88639 0.89249 0.90152 0.90797 0.91144 Beta virt. eigenvalues -- 0.91710 0.92211 0.93609 0.94215 0.94561 Beta virt. eigenvalues -- 0.94971 0.96008 0.96125 0.96711 0.97231 Beta virt. eigenvalues -- 0.98021 0.99112 0.99798 1.01156 1.01548 Beta virt. eigenvalues -- 1.02277 1.02934 1.03306 1.04030 1.04200 Beta virt. eigenvalues -- 1.04892 1.05575 1.05923 1.06600 1.07050 Beta virt. eigenvalues -- 1.07357 1.08338 1.08582 1.09217 1.09892 Beta virt. eigenvalues -- 1.10853 1.11764 1.12096 1.12364 1.13384 Beta virt. eigenvalues -- 1.14737 1.15242 1.16140 1.16834 1.17462 Beta virt. eigenvalues -- 1.17848 1.19578 1.20057 1.20823 1.22055 Beta virt. eigenvalues -- 1.22547 1.23092 1.24349 1.25573 1.25755 Beta virt. eigenvalues -- 1.26614 1.27059 1.27404 1.28589 1.29138 Beta virt. eigenvalues -- 1.30264 1.30997 1.31829 1.33019 1.33348 Beta virt. eigenvalues -- 1.33833 1.35198 1.35867 1.36415 1.37132 Beta virt. eigenvalues -- 1.37651 1.37741 1.39374 1.40006 1.41191 Beta virt. eigenvalues -- 1.42106 1.43284 1.43718 1.44137 1.46261 Beta virt. eigenvalues -- 1.46863 1.47263 1.49288 1.49826 1.50339 Beta virt. eigenvalues -- 1.50805 1.51202 1.51796 1.52747 1.53851 Beta virt. eigenvalues -- 1.55155 1.55550 1.56368 1.56916 1.57580 Beta virt. eigenvalues -- 1.58095 1.59258 1.59652 1.59960 1.60536 Beta virt. eigenvalues -- 1.61549 1.62131 1.62595 1.62993 1.63645 Beta virt. eigenvalues -- 1.64355 1.65770 1.66271 1.66796 1.67591 Beta virt. eigenvalues -- 1.68968 1.69772 1.70945 1.71294 1.71984 Beta virt. eigenvalues -- 1.72277 1.73354 1.74223 1.75082 1.75469 Beta virt. eigenvalues -- 1.75888 1.76737 1.78024 1.78402 1.79611 Beta virt. eigenvalues -- 1.79934 1.81279 1.81830 1.82428 1.83777 Beta virt. eigenvalues -- 1.84641 1.85586 1.86362 1.86678 1.89328 Beta virt. eigenvalues -- 1.90214 1.91201 1.91459 1.92304 1.92971 Beta virt. eigenvalues -- 1.94922 1.95572 1.97069 1.97846 1.99163 Beta virt. eigenvalues -- 1.99882 2.00819 2.01895 2.02182 2.02990 Beta virt. eigenvalues -- 2.04898 2.06386 2.07439 2.08002 2.09511 Beta virt. eigenvalues -- 2.11095 2.11482 2.12043 2.12629 2.13597 Beta virt. eigenvalues -- 2.14264 2.16095 2.16739 2.17731 2.18490 Beta virt. eigenvalues -- 2.19947 2.20004 2.21754 2.22917 2.23492 Beta virt. eigenvalues -- 2.24062 2.24945 2.26121 2.27786 2.28185 Beta virt. eigenvalues -- 2.29917 2.30952 2.32377 2.33912 2.35465 Beta virt. eigenvalues -- 2.36373 2.36630 2.38236 2.39663 2.41144 Beta virt. eigenvalues -- 2.43056 2.44012 2.45027 2.45755 2.47867 Beta virt. eigenvalues -- 2.48746 2.50214 2.51698 2.55070 2.55741 Beta virt. eigenvalues -- 2.57828 2.58595 2.60339 2.61276 2.65655 Beta virt. eigenvalues -- 2.67393 2.68465 2.69218 2.70779 2.71664 Beta virt. eigenvalues -- 2.75936 2.76444 2.77246 2.80012 2.81494 Beta virt. eigenvalues -- 2.82560 2.85247 2.85547 2.88908 2.90319 Beta virt. eigenvalues -- 2.91396 2.95636 2.97063 2.98136 3.00106 Beta virt. eigenvalues -- 3.00399 3.02361 3.05944 3.07607 3.10157 Beta virt. eigenvalues -- 3.11733 3.13021 3.15032 3.17265 3.18137 Beta virt. eigenvalues -- 3.20812 3.21083 3.22631 3.23711 3.24440 Beta virt. eigenvalues -- 3.26491 3.27878 3.29316 3.31180 3.34245 Beta virt. eigenvalues -- 3.34460 3.34803 3.37814 3.39145 3.41018 Beta virt. eigenvalues -- 3.42786 3.43859 3.44056 3.45940 3.47206 Beta virt. eigenvalues -- 3.47690 3.48560 3.49989 3.50682 3.52335 Beta virt. eigenvalues -- 3.53651 3.56030 3.56574 3.58204 3.59374 Beta virt. eigenvalues -- 3.61440 3.62084 3.63633 3.65685 3.66068 Beta virt. eigenvalues -- 3.67623 3.68571 3.68922 3.70841 3.71460 Beta virt. eigenvalues -- 3.72906 3.73553 3.75298 3.75724 3.76182 Beta virt. eigenvalues -- 3.77374 3.79336 3.80121 3.82412 3.84008 Beta virt. eigenvalues -- 3.84646 3.85130 3.87324 3.89348 3.92456 Beta virt. eigenvalues -- 3.93360 3.94353 3.95320 3.96223 3.98338 Beta virt. eigenvalues -- 3.99543 4.00759 4.01733 4.02889 4.04951 Beta virt. eigenvalues -- 4.05523 4.06317 4.07577 4.08737 4.10124 Beta virt. eigenvalues -- 4.11788 4.14002 4.14666 4.15491 4.16678 Beta virt. eigenvalues -- 4.18767 4.19683 4.20566 4.22714 4.24660 Beta virt. eigenvalues -- 4.25751 4.27170 4.30358 4.30620 4.32875 Beta virt. eigenvalues -- 4.34335 4.35845 4.37448 4.38133 4.39235 Beta virt. eigenvalues -- 4.41746 4.43473 4.45102 4.45952 4.47494 Beta virt. eigenvalues -- 4.48302 4.50513 4.50895 4.52872 4.53527 Beta virt. eigenvalues -- 4.55573 4.56769 4.58602 4.60016 4.61702 Beta virt. eigenvalues -- 4.63026 4.63996 4.65521 4.66112 4.68850 Beta virt. eigenvalues -- 4.69396 4.71508 4.73482 4.74113 4.78186 Beta virt. eigenvalues -- 4.80382 4.81249 4.83418 4.84865 4.85349 Beta virt. eigenvalues -- 4.88094 4.89367 4.91508 4.92478 4.93551 Beta virt. eigenvalues -- 4.95648 4.96605 4.99202 4.99726 5.01992 Beta virt. eigenvalues -- 5.04046 5.04903 5.06816 5.08845 5.09949 Beta virt. eigenvalues -- 5.10508 5.12138 5.13920 5.15001 5.16561 Beta virt. eigenvalues -- 5.18661 5.19072 5.21010 5.21385 5.23091 Beta virt. eigenvalues -- 5.25200 5.27205 5.27653 5.28885 5.31834 Beta virt. eigenvalues -- 5.37785 5.38858 5.40117 5.41973 5.43890 Beta virt. eigenvalues -- 5.45957 5.48857 5.50585 5.51082 5.52538 Beta virt. eigenvalues -- 5.55015 5.57250 5.58206 5.64362 5.66283 Beta virt. eigenvalues -- 5.68294 5.74222 5.74880 5.79533 5.83386 Beta virt. eigenvalues -- 5.86764 5.88423 5.91213 5.91615 5.93628 Beta virt. eigenvalues -- 5.95962 5.96347 5.99313 6.01221 6.07742 Beta virt. eigenvalues -- 6.08885 6.18454 6.21265 6.22604 6.28375 Beta virt. eigenvalues -- 6.30329 6.33932 6.39563 6.40742 6.43907 Beta virt. eigenvalues -- 6.48037 6.49188 6.50892 6.51175 6.52627 Beta virt. eigenvalues -- 6.54571 6.56851 6.58251 6.59791 6.64225 Beta virt. eigenvalues -- 6.64479 6.66900 6.69484 6.71930 6.74263 Beta virt. eigenvalues -- 6.80690 6.81670 6.83322 6.89616 6.90848 Beta virt. eigenvalues -- 6.93411 6.94531 6.96601 6.99463 7.01969 Beta virt. eigenvalues -- 7.03168 7.06306 7.09276 7.10918 7.13930 Beta virt. eigenvalues -- 7.16724 7.20120 7.22632 7.27495 7.31036 Beta virt. eigenvalues -- 7.38482 7.41545 7.45735 7.50308 7.63631 Beta virt. eigenvalues -- 7.70247 7.79918 7.84128 7.92113 8.18636 Beta virt. eigenvalues -- 8.35297 8.35906 13.46241 14.96597 15.23544 Beta virt. eigenvalues -- 15.52179 17.16447 17.22862 17.43763 17.85970 Beta virt. eigenvalues -- 18.96433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.370947 0.319689 -0.033704 -0.012018 0.016574 0.014784 2 C 0.319689 6.366595 0.410683 0.543494 -0.334342 -0.195299 3 H -0.033704 0.410683 0.428433 -0.006525 -0.002626 0.005399 4 H -0.012018 0.543494 -0.006525 0.443708 -0.102932 -0.069883 5 C 0.016574 -0.334342 -0.002626 -0.102932 5.970605 0.382382 6 H 0.014784 -0.195299 0.005399 -0.069883 0.382382 0.755061 7 C 0.011142 0.028208 -0.066840 0.009823 -0.196892 -0.132695 8 H 0.012983 -0.045405 -0.031915 -0.001398 -0.136716 -0.007941 9 C -0.001018 0.006713 0.010433 0.003158 0.103138 -0.041875 10 H -0.009170 -0.013778 0.000064 -0.000669 -0.048761 0.010474 11 H 0.000528 0.011824 -0.000830 0.004045 -0.002899 -0.049804 12 C -0.001886 0.009913 0.002597 0.000089 -0.005071 0.007595 13 H -0.000457 -0.000683 0.000014 0.000054 0.005906 0.001098 14 H -0.000109 0.001410 0.000300 0.000076 0.000874 -0.000054 15 H -0.000341 0.000501 0.000381 -0.000076 0.001282 0.000081 16 O -0.010264 0.038527 0.006789 0.040483 -0.147090 -0.106907 17 O -0.000170 -0.003617 -0.002472 -0.003929 -0.082844 0.031858 18 O 0.001646 -0.002496 0.006145 -0.004034 0.038329 0.048461 19 O 0.000544 0.003069 -0.000915 0.000677 0.018911 -0.015310 20 H 0.000633 0.001155 -0.000439 -0.000067 -0.005045 -0.003704 7 8 9 10 11 12 1 H 0.011142 0.012983 -0.001018 -0.009170 0.000528 -0.001886 2 C 0.028208 -0.045405 0.006713 -0.013778 0.011824 0.009913 3 H -0.066840 -0.031915 0.010433 0.000064 -0.000830 0.002597 4 H 0.009823 -0.001398 0.003158 -0.000669 0.004045 0.000089 5 C -0.196892 -0.136716 0.103138 -0.048761 -0.002899 -0.005071 6 H -0.132695 -0.007941 -0.041875 0.010474 -0.049804 0.007595 7 C 6.236180 0.134100 -0.219504 0.018840 -0.077279 -0.004314 8 H 0.134100 0.721329 -0.080874 0.027910 0.009721 -0.029674 9 C -0.219504 -0.080874 5.935465 0.257811 0.501536 -0.009341 10 H 0.018840 0.027910 0.257811 0.527940 -0.052790 -0.075684 11 H -0.077279 0.009721 0.501536 -0.052790 0.505606 -0.046545 12 C -0.004314 -0.029674 -0.009341 -0.075684 -0.046545 5.998574 13 H -0.023640 -0.002861 -0.004344 0.004631 -0.003810 0.365695 14 H 0.008144 -0.014678 0.013687 -0.007661 -0.004698 0.403631 15 H -0.019895 -0.000968 -0.020379 -0.010446 0.006007 0.434516 16 O 0.086113 0.046728 0.000735 0.003429 0.003058 -0.002459 17 O 0.017015 -0.011353 -0.004667 -0.000499 -0.001678 0.003736 18 O -0.299934 -0.008531 0.052225 -0.010047 -0.001333 -0.003045 19 O -0.149176 -0.003586 -0.027345 0.014370 0.011169 0.019171 20 H 0.023033 0.004211 0.013737 -0.002362 0.001636 -0.001621 13 14 15 16 17 18 1 H -0.000457 -0.000109 -0.000341 -0.010264 -0.000170 0.001646 2 C -0.000683 0.001410 0.000501 0.038527 -0.003617 -0.002496 3 H 0.000014 0.000300 0.000381 0.006789 -0.002472 0.006145 4 H 0.000054 0.000076 -0.000076 0.040483 -0.003929 -0.004034 5 C 0.005906 0.000874 0.001282 -0.147090 -0.082844 0.038329 6 H 0.001098 -0.000054 0.000081 -0.106907 0.031858 0.048461 7 C -0.023640 0.008144 -0.019895 0.086113 0.017015 -0.299934 8 H -0.002861 -0.014678 -0.000968 0.046728 -0.011353 -0.008531 9 C -0.004344 0.013687 -0.020379 0.000735 -0.004667 0.052225 10 H 0.004631 -0.007661 -0.010446 0.003429 -0.000499 -0.010047 11 H -0.003810 -0.004698 0.006007 0.003058 -0.001678 -0.001333 12 C 0.365695 0.403631 0.434516 -0.002459 0.003736 -0.003045 13 H 0.328838 0.008672 0.001963 -0.000341 0.000425 0.009803 14 H 0.008672 0.360627 -0.004193 -0.000240 0.000334 -0.003794 15 H 0.001963 -0.004193 0.355820 -0.000323 0.000098 0.003016 16 O -0.000341 -0.000240 -0.000323 8.576469 -0.236328 -0.010487 17 O 0.000425 0.000334 0.000098 -0.236328 8.677609 -0.010575 18 O 0.009803 -0.003794 0.003016 -0.010487 -0.010575 8.868399 19 O 0.005099 -0.001530 0.000910 0.013442 -0.003874 -0.176851 20 H -0.000184 -0.000067 -0.000052 -0.005102 -0.012166 0.014187 19 20 1 H 0.000544 0.000633 2 C 0.003069 0.001155 3 H -0.000915 -0.000439 4 H 0.000677 -0.000067 5 C 0.018911 -0.005045 6 H -0.015310 -0.003704 7 C -0.149176 0.023033 8 H -0.003586 0.004211 9 C -0.027345 0.013737 10 H 0.014370 -0.002362 11 H 0.011169 0.001636 12 C 0.019171 -0.001621 13 H 0.005099 -0.000184 14 H -0.001530 -0.000067 15 H 0.000910 -0.000052 16 O 0.013442 -0.005102 17 O -0.003874 -0.012166 18 O -0.176851 0.014187 19 O 8.543891 0.165690 20 H 0.165690 0.551652 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001339 -0.006378 0.003178 -0.003219 0.008912 0.002476 2 C -0.006378 0.034970 -0.000060 0.015120 -0.030753 -0.012983 3 H 0.003178 -0.000060 -0.002702 -0.001521 0.000029 -0.000407 4 H -0.003219 0.015120 -0.001521 0.010519 -0.022878 -0.004124 5 C 0.008912 -0.030753 0.000029 -0.022878 0.036620 0.009975 6 H 0.002476 -0.012983 -0.000407 -0.004124 0.009975 0.015361 7 C -0.009490 0.009611 0.005169 0.005758 0.027088 0.001145 8 H 0.003281 -0.010512 -0.002196 -0.002773 -0.017062 0.002070 9 C 0.002613 -0.002645 -0.000959 -0.001170 -0.009355 -0.002364 10 H -0.000229 -0.000180 -0.000326 0.000222 0.000874 0.000552 11 H 0.000466 -0.000390 -0.000239 -0.000252 0.000535 -0.000880 12 C -0.000336 0.000566 -0.000022 0.000252 -0.001663 -0.000610 13 H -0.000072 0.000078 0.000043 0.000016 -0.000501 -0.000011 14 H -0.000153 -0.000037 0.000072 0.000035 -0.000223 0.000033 15 H 0.000118 0.000038 -0.000062 -0.000003 -0.000391 -0.000124 16 O -0.000571 0.015760 -0.000425 0.007007 -0.047578 -0.009318 17 O 0.000241 -0.005562 -0.000235 -0.001112 0.023146 0.000013 18 O 0.000101 -0.001032 0.000066 -0.000381 0.000267 0.002316 19 O 0.000091 -0.000253 -0.000072 -0.000038 -0.000822 -0.000406 20 H -0.000020 0.000211 0.000030 0.000031 0.000545 -0.000631 7 8 9 10 11 12 1 H -0.009490 0.003281 0.002613 -0.000229 0.000466 -0.000336 2 C 0.009611 -0.010512 -0.002645 -0.000180 -0.000390 0.000566 3 H 0.005169 -0.002196 -0.000959 -0.000326 -0.000239 -0.000022 4 H 0.005758 -0.002773 -0.001170 0.000222 -0.000252 0.000252 5 C 0.027088 -0.017062 -0.009355 0.000874 0.000535 -0.001663 6 H 0.001145 0.002070 -0.002364 0.000552 -0.000880 -0.000610 7 C 0.005767 -0.048754 0.019518 -0.003500 0.000004 0.011386 8 H -0.048754 0.058578 0.009092 0.000619 0.002309 -0.007804 9 C 0.019518 0.009092 -0.007868 0.001591 -0.001092 -0.003672 10 H -0.003500 0.000619 0.001591 0.000907 -0.001021 0.000598 11 H 0.000004 0.002309 -0.001092 -0.001021 0.001914 -0.001078 12 C 0.011386 -0.007804 -0.003672 0.000598 -0.001078 0.002198 13 H 0.003292 -0.001658 -0.001516 -0.000185 -0.000461 0.000680 14 H 0.000117 -0.003023 -0.000212 0.000060 -0.000500 0.001606 15 H 0.002086 0.000495 -0.001025 0.000139 0.000364 -0.000881 16 O -0.015337 0.026930 0.002913 -0.000089 0.000154 -0.000798 17 O 0.008055 -0.009600 -0.001153 0.000017 -0.000064 0.000756 18 O -0.014280 0.005997 0.002999 -0.000566 0.000580 -0.000298 19 O 0.000567 0.001080 -0.000690 0.000167 -0.000140 -0.000271 20 H 0.000341 -0.000484 0.000339 -0.000008 0.000078 0.000051 13 14 15 16 17 18 1 H -0.000072 -0.000153 0.000118 -0.000571 0.000241 0.000101 2 C 0.000078 -0.000037 0.000038 0.015760 -0.005562 -0.001032 3 H 0.000043 0.000072 -0.000062 -0.000425 -0.000235 0.000066 4 H 0.000016 0.000035 -0.000003 0.007007 -0.001112 -0.000381 5 C -0.000501 -0.000223 -0.000391 -0.047578 0.023146 0.000267 6 H -0.000011 0.000033 -0.000124 -0.009318 0.000013 0.002316 7 C 0.003292 0.000117 0.002086 -0.015337 0.008055 -0.014280 8 H -0.001658 -0.003023 0.000495 0.026930 -0.009600 0.005997 9 C -0.001516 -0.000212 -0.001025 0.002913 -0.001153 0.002999 10 H -0.000185 0.000060 0.000139 -0.000089 0.000017 -0.000566 11 H -0.000461 -0.000500 0.000364 0.000154 -0.000064 0.000580 12 C 0.000680 0.001606 -0.000881 -0.000798 0.000756 -0.000298 13 H 0.000098 0.000744 -0.000140 -0.000268 0.000198 -0.000067 14 H 0.000744 0.002768 -0.000900 -0.000226 0.000133 -0.000378 15 H -0.000140 -0.000900 0.000531 0.000076 -0.000002 0.000231 16 O -0.000268 -0.000226 0.000076 0.458848 -0.147934 0.005488 17 O 0.000198 0.000133 -0.000002 -0.147934 0.838441 -0.006513 18 O -0.000067 -0.000378 0.000231 0.005488 -0.006513 0.008797 19 O -0.000119 0.000009 -0.000074 0.000646 -0.000786 0.000927 20 H 0.000074 -0.000010 0.000002 -0.000670 -0.000685 -0.000599 19 20 1 H 0.000091 -0.000020 2 C -0.000253 0.000211 3 H -0.000072 0.000030 4 H -0.000038 0.000031 5 C -0.000822 0.000545 6 H -0.000406 -0.000631 7 C 0.000567 0.000341 8 H 0.001080 -0.000484 9 C -0.000690 0.000339 10 H 0.000167 -0.000008 11 H -0.000140 0.000078 12 C -0.000271 0.000051 13 H -0.000119 0.000074 14 H 0.000009 -0.000010 15 H -0.000074 0.000002 16 O 0.000646 -0.000670 17 O -0.000786 -0.000685 18 O 0.000927 -0.000599 19 O -0.000493 -0.000149 20 H -0.000149 0.000143 Mulliken charges and spin densities: 1 2 1 H 0.319667 -0.000330 2 C -1.146160 0.005569 3 H 0.275027 -0.000638 4 H 0.155924 0.001491 5 C 0.527217 -0.023234 6 H 0.366280 0.002084 7 C 0.617570 0.008545 8 H 0.418917 0.006585 9 C -0.489290 0.005345 10 H 0.366399 -0.000358 11 H 0.186534 0.000286 12 C -1.065875 0.000659 13 H 0.304123 0.000226 14 H 0.239271 -0.000087 15 H 0.252099 0.000480 16 O -0.296229 0.294607 17 O -0.356904 0.697353 18 O -0.511086 0.003654 19 O -0.418356 -0.000825 20 H 0.254873 -0.001411 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.395541 0.006092 5 C 0.893497 -0.021150 7 C 1.036487 0.015130 9 C 0.063643 0.005272 12 C -0.270382 0.001278 16 O -0.296229 0.294607 17 O -0.356904 0.697353 18 O -0.511086 0.003654 19 O -0.163483 -0.002235 Electronic spatial extent (au): = 1348.5545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6959 Y= 3.4752 Z= 1.0117 Tot= 3.6857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4900 YY= -54.4728 ZZ= -54.0131 XY= -0.2752 XZ= 2.6531 YZ= -1.0348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8314 YY= 1.1858 ZZ= 1.6456 XY= -0.2752 XZ= 2.6531 YZ= -1.0348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8156 YYY= -8.4325 ZZZ= -1.3997 XYY= 11.6809 XXY= 2.9060 XXZ= 5.5856 XZZ= 5.2694 YZZ= -2.4908 YYZ= 2.5924 XYZ= -1.9882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1030.3588 YYYY= -551.2308 ZZZZ= -140.2435 XXXY= 12.9704 XXXZ= 1.8721 YYYX= -13.1591 YYYZ= -6.1988 ZZZX= -0.5694 ZZZY= -6.9618 XXYY= -261.0455 XXZZ= -191.3475 YYZZ= -116.4109 XXYZ= 0.4194 YYXZ= 4.8117 ZZXY= -4.5057 N-N= 5.087736995416D+02 E-N=-2.184151774933D+03 KE= 4.946831778862D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.61991 -0.22120 -0.20678 2 C(13) 0.00196 2.20608 0.78718 0.73587 3 H(1) -0.00013 -0.56640 -0.20211 -0.18893 4 H(1) -0.00013 -0.56174 -0.20044 -0.18738 5 C(13) -0.00973 -10.94161 -3.90424 -3.64973 6 H(1) 0.00208 9.29861 3.31798 3.10168 7 C(13) 0.00906 10.18619 3.63468 3.39775 8 H(1) -0.00016 -0.70216 -0.25055 -0.23421 9 C(13) 0.00243 2.72696 0.97305 0.90962 10 H(1) -0.00007 -0.29893 -0.10667 -0.09971 11 H(1) -0.00007 -0.29099 -0.10383 -0.09706 12 C(13) 0.00005 0.05613 0.02003 0.01872 13 H(1) -0.00002 -0.06985 -0.02492 -0.02330 14 H(1) 0.00001 0.04620 0.01648 0.01541 15 H(1) 0.00010 0.44551 0.15897 0.14861 16 O(17) 0.04139 -25.09069 -8.95298 -8.36935 17 O(17) 0.04022 -24.37994 -8.69937 -8.13227 18 O(17) 0.00028 -0.16711 -0.05963 -0.05574 19 O(17) 0.00005 -0.02871 -0.01025 -0.00958 20 H(1) 0.00015 0.67679 0.24150 0.22575 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000840 0.002441 -0.001601 2 Atom -0.003701 0.009822 -0.006121 3 Atom -0.002494 0.005995 -0.003500 4 Atom -0.004681 0.008387 -0.003706 5 Atom 0.007813 0.001080 -0.008893 6 Atom 0.000220 -0.003394 0.003175 7 Atom 0.026130 -0.011864 -0.014266 8 Atom 0.005210 -0.003724 -0.001487 9 Atom 0.006260 -0.003682 -0.002578 10 Atom 0.001456 0.000224 -0.001680 11 Atom 0.002183 -0.001722 -0.000461 12 Atom 0.002712 -0.001172 -0.001540 13 Atom 0.002103 -0.000939 -0.001164 14 Atom 0.001570 -0.000846 -0.000723 15 Atom 0.001209 -0.000560 -0.000649 16 Atom 0.163689 -0.541600 0.377911 17 Atom 0.272823 -0.933244 0.660422 18 Atom 0.039683 -0.019943 -0.019740 19 Atom 0.001867 -0.001921 0.000054 20 Atom 0.007594 -0.003824 -0.003771 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002790 -0.001071 0.001802 2 Atom -0.007266 -0.000619 0.001403 3 Atom -0.003744 0.000718 -0.001581 4 Atom -0.000215 0.000037 0.004238 5 Atom -0.007870 -0.006067 0.005572 6 Atom -0.007012 -0.012062 0.007670 7 Atom 0.004082 0.006844 0.001128 8 Atom -0.003927 0.004965 -0.002091 9 Atom -0.003494 -0.004646 0.001340 10 Atom -0.002106 -0.000671 0.000516 11 Atom -0.001153 -0.001958 0.000366 12 Atom 0.000142 0.000213 0.000102 13 Atom 0.000148 -0.000013 0.000019 14 Atom -0.000541 0.000614 -0.000118 15 Atom -0.000394 -0.000201 0.000108 16 Atom 0.523561 1.045675 0.633033 17 Atom 1.026904 1.941690 1.125624 18 Atom 0.004895 0.001407 -0.001363 19 Atom 0.001329 -0.007719 0.000982 20 Atom 0.011742 -0.011477 -0.007161 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.304 -0.465 -0.435 0.8804 0.4261 0.2082 1 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.0375 -0.3751 0.9262 Bcc 0.0047 2.524 0.901 0.842 -0.4727 0.8233 0.3143 Baa -0.0069 -0.921 -0.329 -0.307 0.9171 0.3984 0.0110 2 C(13) Bbb -0.0062 -0.838 -0.299 -0.279 0.0216 -0.0773 0.9968 Bcc 0.0131 1.759 0.628 0.587 -0.3980 0.9139 0.0795 Baa -0.0040 -2.118 -0.756 -0.707 0.8454 0.2420 -0.4762 3 H(1) Bbb -0.0037 -1.978 -0.706 -0.660 0.4028 0.2966 0.8659 Bcc 0.0077 4.097 1.462 1.367 -0.3508 0.9238 -0.1532 Baa -0.0051 -2.705 -0.965 -0.902 -0.2507 -0.2944 0.9222 4 H(1) Bbb -0.0047 -2.485 -0.887 -0.829 0.9680 -0.0630 0.2430 Bcc 0.0097 5.190 1.852 1.731 -0.0135 0.9536 0.3008 Baa -0.0118 -1.581 -0.564 -0.527 0.1687 -0.3030 0.9379 5 C(13) Bbb -0.0039 -0.526 -0.188 -0.175 0.6019 0.7852 0.1454 Bcc 0.0157 2.107 0.752 0.703 0.7806 -0.5400 -0.3149 Baa -0.0105 -5.584 -1.992 -1.863 0.7651 0.0636 0.6408 6 H(1) Bbb -0.0083 -4.409 -1.573 -1.471 0.2294 0.9029 -0.3635 Bcc 0.0187 9.993 3.566 3.333 -0.6017 0.4251 0.6762 Baa -0.0155 -2.074 -0.740 -0.692 -0.1474 -0.1399 0.9791 7 C(13) Bbb -0.0122 -1.644 -0.587 -0.548 -0.1264 0.9845 0.1217 Bcc 0.0277 3.718 1.327 1.240 0.9810 0.1058 0.1628 Baa -0.0052 -2.794 -0.997 -0.932 0.2832 0.9468 0.1530 8 H(1) Bbb -0.0041 -2.202 -0.786 -0.734 -0.4701 -0.0020 0.8826 Bcc 0.0094 4.995 1.783 1.666 0.8359 -0.3218 0.4446 Baa -0.0048 -0.648 -0.231 -0.216 0.4090 0.8470 0.3395 9 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 0.2249 -0.4541 0.8621 Bcc 0.0093 1.252 0.447 0.418 0.8844 -0.2763 -0.3762 Baa -0.0018 -0.975 -0.348 -0.325 0.1250 -0.1191 0.9850 10 H(1) Bbb -0.0014 -0.723 -0.258 -0.241 0.6027 0.7977 0.0200 Bcc 0.0032 1.698 0.606 0.566 0.7881 -0.5912 -0.1715 Baa -0.0021 -1.106 -0.395 -0.369 0.3452 0.9144 0.2116 11 H(1) Bbb -0.0014 -0.759 -0.271 -0.253 0.3633 -0.3381 0.8682 Bcc 0.0035 1.865 0.665 0.622 0.8654 -0.2228 -0.4489 Baa -0.0016 -0.211 -0.075 -0.070 -0.0406 -0.2325 0.9717 12 C(13) Bbb -0.0012 -0.155 -0.055 -0.052 -0.0484 0.9719 0.2305 Bcc 0.0027 0.366 0.131 0.122 0.9980 0.0377 0.0507 Baa -0.0012 -0.622 -0.222 -0.208 0.0078 -0.0895 0.9960 13 H(1) Bbb -0.0009 -0.504 -0.180 -0.168 -0.0478 0.9948 0.0897 Bcc 0.0021 1.126 0.402 0.376 0.9988 0.0483 -0.0035 Baa -0.0010 -0.514 -0.183 -0.172 0.2389 0.9609 -0.1400 14 H(1) Bbb -0.0009 -0.466 -0.166 -0.156 -0.1995 0.1897 0.9614 Bcc 0.0018 0.980 0.350 0.327 0.9503 -0.2018 0.2370 Baa -0.0007 -0.386 -0.138 -0.129 -0.0465 -0.6248 0.7794 15 H(1) Bbb -0.0006 -0.317 -0.113 -0.106 0.2331 0.7519 0.6166 Bcc 0.0013 0.703 0.251 0.234 0.9713 -0.2104 -0.1107 Baa -0.8647 62.567 22.325 20.870 0.0538 0.8707 -0.4888 16 O(17) Bbb -0.7673 55.518 19.810 18.519 0.7804 -0.3421 -0.5235 Bcc 1.6319 -118.085 -42.136 -39.389 0.6230 0.3533 0.6979 Baa -1.5232 110.218 39.329 36.765 -0.3454 0.9232 -0.1687 17 O(17) Bbb -1.4839 107.375 38.314 35.816 -0.6989 -0.1331 0.7027 Bcc 3.0071 -217.593 -77.643 -72.581 0.6263 0.3607 0.6912 Baa -0.0216 1.560 0.557 0.520 -0.0760 0.7682 0.6357 18 O(17) Bbb -0.0186 1.343 0.479 0.448 0.0347 -0.6351 0.7717 Bcc 0.0401 -2.902 -1.036 -0.968 0.9965 0.0807 0.0216 Baa -0.0073 0.528 0.188 0.176 0.6409 -0.2884 0.7114 19 O(17) Bbb -0.0014 0.105 0.037 0.035 0.1678 0.9570 0.2368 Bcc 0.0087 -0.633 -0.226 -0.211 0.7491 0.0324 -0.6617 Baa -0.0112 -5.961 -2.127 -1.988 -0.5495 0.8343 -0.0449 20 H(1) Bbb -0.0109 -5.795 -2.068 -1.933 0.3663 0.2889 0.8845 Bcc 0.0220 11.756 4.195 3.921 0.7509 0.4696 -0.4643 --------------------------------------------------------------------------------- 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 0.002188545 -0.002352113 -0.002088551 2 6 -0.000594521 -0.000997178 0.000021924 3 1 0.000001351 -0.001856047 0.003326624 4 1 -0.003663274 -0.001376396 -0.001221393 5 6 0.003425378 -0.002251825 -0.003114652 6 1 -0.000845411 0.000979566 -0.002588623 7 6 -0.000088481 -0.004723610 0.000272256 8 1 0.000039115 -0.000344296 0.003282476 9 6 0.000803082 -0.000536933 -0.000786612 10 1 0.000284481 -0.003795203 -0.000274730 11 1 0.000180301 0.000800500 -0.003626745 12 6 0.000737449 0.000600808 0.000272660 13 1 0.000611490 0.003720152 0.000108298 14 1 0.000903748 -0.001066035 0.003872443 15 1 0.003518451 -0.001480757 -0.001962732 16 8 -0.001869143 -0.015597315 0.008703945 17 8 -0.005163286 0.020132507 -0.005247972 18 8 0.000632835 0.001239171 0.015861744 19 8 0.009469282 0.005547018 -0.014592990 20 1 -0.010571392 0.003357986 -0.000217370 ------------------------------------------------------------------- Cartesian Forces: Max 0.020132507 RMS 0.005304217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021406653 RMS 0.003902397 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00274 0.00330 0.00458 0.00552 Eigenvalues --- 0.00726 0.01312 0.03492 0.03715 0.03833 Eigenvalues --- 0.04549 0.04799 0.04918 0.05471 0.05562 Eigenvalues --- 0.05585 0.05732 0.07629 0.07818 0.08303 Eigenvalues --- 0.12187 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16782 0.17453 Eigenvalues --- 0.19237 0.20451 0.21929 0.25000 0.25000 Eigenvalues --- 0.28269 0.28770 0.29149 0.30050 0.33731 Eigenvalues --- 0.33969 0.34012 0.34039 0.34137 0.34156 Eigenvalues --- 0.34311 0.34393 0.34396 0.34466 0.35386 Eigenvalues --- 0.37452 0.41173 0.51359 0.61172 RFO step: Lambda=-3.94063993D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05165416 RMS(Int)= 0.00302610 Iteration 2 RMS(Cart)= 0.00284432 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00001382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 -0.00377 0.00000 -0.01085 -0.01085 2.05587 R2 2.07067 -0.00375 0.00000 -0.01085 -0.01085 2.05982 R3 2.06809 -0.00407 0.00000 -0.01173 -0.01173 2.05636 R4 2.87863 -0.00681 0.00000 -0.02237 -0.02237 2.85627 R5 2.06550 -0.00282 0.00000 -0.00808 -0.00808 2.05742 R6 2.91554 -0.00751 0.00000 -0.02621 -0.02621 2.88933 R7 2.78352 -0.00895 0.00000 -0.02501 -0.02501 2.75851 R8 2.07786 -0.00323 0.00000 -0.00945 -0.00945 2.06841 R9 2.90485 -0.00745 0.00000 -0.02555 -0.02555 2.87930 R10 2.69990 -0.01019 0.00000 -0.02452 -0.02452 2.67538 R11 2.07310 -0.00379 0.00000 -0.01102 -0.01102 2.06208 R12 2.07265 -0.00369 0.00000 -0.01071 -0.01071 2.06193 R13 2.89693 -0.00643 0.00000 -0.02177 -0.02177 2.87516 R14 2.06666 -0.00374 0.00000 -0.01076 -0.01076 2.05591 R15 2.07382 -0.00407 0.00000 -0.01186 -0.01186 2.06196 R16 2.07099 -0.00429 0.00000 -0.01241 -0.01241 2.05858 R17 2.50024 -0.02141 0.00000 -0.03477 -0.03477 2.46547 R18 2.75170 -0.01726 0.00000 -0.04560 -0.04560 2.70610 R19 1.85218 -0.01105 0.00000 -0.02134 -0.02134 1.83084 A1 1.89366 0.00060 0.00000 0.00241 0.00239 1.89605 A2 1.88556 0.00058 0.00000 0.00382 0.00381 1.88937 A3 1.92686 -0.00073 0.00000 -0.00500 -0.00501 1.92185 A4 1.89272 0.00066 0.00000 0.00498 0.00498 1.89771 A5 1.94275 -0.00069 0.00000 -0.00435 -0.00436 1.93840 A6 1.92092 -0.00034 0.00000 -0.00141 -0.00141 1.91951 A7 1.94601 0.00055 0.00000 0.00140 0.00135 1.94737 A8 1.99758 -0.00186 0.00000 -0.01213 -0.01214 1.98544 A9 1.83315 0.00066 0.00000 0.00321 0.00321 1.83636 A10 1.92511 0.00036 0.00000 -0.00069 -0.00072 1.92439 A11 1.84830 -0.00002 0.00000 0.00791 0.00790 1.85620 A12 1.90503 0.00046 0.00000 0.00216 0.00217 1.90720 A13 1.89583 0.00042 0.00000 0.00279 0.00280 1.89863 A14 1.96504 -0.00146 0.00000 -0.01146 -0.01149 1.95355 A15 1.94888 0.00020 0.00000 -0.00234 -0.00240 1.94648 A16 1.91948 0.00030 0.00000 0.00244 0.00244 1.92191 A17 1.76060 0.00027 0.00000 0.01199 0.01198 1.77258 A18 1.96223 0.00048 0.00000 -0.00056 -0.00063 1.96160 A19 1.89494 0.00012 0.00000 -0.00153 -0.00153 1.89341 A20 1.90001 0.00013 0.00000 -0.00164 -0.00164 1.89837 A21 1.96779 -0.00124 0.00000 -0.00671 -0.00672 1.96108 A22 1.86843 -0.00004 0.00000 0.00368 0.00367 1.87211 A23 1.91156 0.00054 0.00000 0.00348 0.00346 1.91502 A24 1.91832 0.00053 0.00000 0.00318 0.00316 1.92149 A25 1.93827 -0.00052 0.00000 -0.00361 -0.00362 1.93466 A26 1.94302 -0.00067 0.00000 -0.00427 -0.00427 1.93875 A27 1.92559 -0.00005 0.00000 0.00028 0.00028 1.92588 A28 1.88330 0.00050 0.00000 0.00189 0.00188 1.88518 A29 1.89024 0.00035 0.00000 0.00250 0.00250 1.89275 A30 1.88142 0.00046 0.00000 0.00361 0.00361 1.88503 A31 1.97326 -0.00272 0.00000 -0.01070 -0.01070 1.96255 A32 1.90413 -0.00385 0.00000 -0.01518 -0.01518 1.88895 A33 1.72999 -0.00080 0.00000 -0.00485 -0.00485 1.72514 D1 -1.01804 0.00030 0.00000 0.00558 0.00558 -1.01246 D2 1.18225 -0.00025 0.00000 -0.00410 -0.00409 1.17816 D3 -3.01200 -0.00029 0.00000 -0.00615 -0.00615 -3.01815 D4 -3.12222 0.00050 0.00000 0.00877 0.00877 -3.11345 D5 -0.92193 -0.00006 0.00000 -0.00090 -0.00091 -0.92283 D6 1.16701 -0.00010 0.00000 -0.00295 -0.00296 1.16405 D7 1.06192 0.00035 0.00000 0.00628 0.00628 1.06821 D8 -3.02096 -0.00021 0.00000 -0.00339 -0.00339 -3.02436 D9 -0.93203 -0.00025 0.00000 -0.00544 -0.00545 -0.93748 D10 0.98468 -0.00004 0.00000 0.01776 0.01775 1.00243 D11 -1.14552 0.00025 0.00000 0.02025 0.02025 -1.12527 D12 2.91098 0.00062 0.00000 0.03236 0.03234 2.94333 D13 -3.08737 -0.00047 0.00000 0.00938 0.00939 -3.07798 D14 1.06561 -0.00019 0.00000 0.01187 0.01189 1.07750 D15 -1.16107 0.00018 0.00000 0.02399 0.02398 -1.13709 D16 -1.06357 -0.00003 0.00000 0.01980 0.01980 -1.04378 D17 3.08941 0.00026 0.00000 0.02229 0.02230 3.11171 D18 0.86273 0.00063 0.00000 0.03440 0.03439 0.89712 D19 2.70169 0.00066 0.00000 -0.00938 -0.00936 2.69233 D20 0.64041 -0.00026 0.00000 -0.01608 -0.01608 0.62433 D21 -1.43194 -0.00091 0.00000 -0.02075 -0.02077 -1.45271 D22 1.04344 0.00016 0.00000 0.00789 0.00788 1.05132 D23 -0.98487 0.00007 0.00000 0.00525 0.00524 -0.97963 D24 -3.11838 0.00012 0.00000 0.00685 0.00684 -3.11154 D25 -1.07333 0.00040 0.00000 0.01037 0.01036 -1.06297 D26 -3.10164 0.00031 0.00000 0.00772 0.00773 -3.09392 D27 1.04803 0.00037 0.00000 0.00932 0.00932 1.05735 D28 -3.02014 -0.00038 0.00000 -0.00533 -0.00533 -3.02547 D29 1.23473 -0.00046 0.00000 -0.00798 -0.00796 1.22677 D30 -0.89878 -0.00041 0.00000 -0.00637 -0.00637 -0.90515 D31 1.09800 -0.00048 0.00000 0.00438 0.00436 1.10237 D32 3.10909 0.00022 0.00000 0.01299 0.01299 3.12207 D33 -1.13018 0.00093 0.00000 0.02233 0.02235 -1.10783 D34 1.06350 -0.00006 0.00000 0.00096 0.00096 1.06446 D35 -1.03547 0.00011 0.00000 0.00388 0.00387 -1.03160 D36 -3.12359 -0.00001 0.00000 0.00193 0.00193 -3.12165 D37 -3.10778 -0.00035 0.00000 -0.00302 -0.00302 -3.11080 D38 1.07644 -0.00018 0.00000 -0.00010 -0.00011 1.07633 D39 -1.01167 -0.00029 0.00000 -0.00205 -0.00205 -1.01373 D40 -1.05968 0.00023 0.00000 0.00538 0.00539 -1.05429 D41 3.12454 0.00040 0.00000 0.00830 0.00830 3.13284 D42 1.03642 0.00029 0.00000 0.00635 0.00636 1.04278 D43 -1.73167 0.00172 0.00000 0.18163 0.18163 -1.55004 Item Value Threshold Converged? Maximum Force 0.021407 0.000450 NO RMS Force 0.003902 0.000300 NO Maximum Displacement 0.358331 0.001800 NO RMS Displacement 0.052046 0.001200 NO Predicted change in Energy=-2.067961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.325892 2.643535 0.857815 2 6 0 1.062206 2.154022 0.223948 3 1 0 0.959606 2.539248 -0.790546 4 1 0 2.053392 2.406808 0.595139 5 6 0 0.864225 0.655979 0.258755 6 1 0 0.937005 0.265962 1.272631 7 6 0 -0.437447 0.191330 -0.395069 8 1 0 -0.455585 0.541462 -1.431952 9 6 0 -1.663340 0.701866 0.351979 10 1 0 -1.642148 1.792855 0.346787 11 1 0 -1.598596 0.381683 1.393060 12 6 0 -2.963966 0.210641 -0.266031 13 1 0 -3.018035 -0.875686 -0.241970 14 1 0 -3.049502 0.529779 -1.305949 15 1 0 -3.817519 0.610422 0.280151 16 8 0 1.997197 0.102606 -0.476768 17 8 0 2.282863 -1.115991 -0.108548 18 8 0 -0.458508 -1.213468 -0.569546 19 8 0 -0.411494 -1.826264 0.723866 20 1 0 0.550184 -1.881506 0.827638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087919 0.000000 3 H 1.769057 1.090011 0.000000 4 H 1.763319 1.088178 1.770319 0.000000 5 C 2.144541 1.511470 2.157970 2.143053 0.000000 6 H 2.489655 2.163373 3.070023 2.507695 1.088739 7 C 2.857572 2.546430 2.760594 3.477519 1.528966 8 H 3.205066 2.765148 2.530872 3.726067 2.147907 9 C 2.825419 3.090914 3.400174 4.096346 2.529700 10 H 2.204085 2.731129 2.935942 3.754415 2.753569 11 H 3.017634 3.404097 3.995950 4.251449 2.725321 12 C 4.243250 4.497430 4.592597 5.544244 3.889573 13 H 4.977580 5.103390 5.271086 6.098762 4.203412 14 H 4.532453 4.678130 4.514040 5.759939 4.216810 15 H 4.651355 5.118357 5.261909 6.147667 4.682015 16 O 3.321249 2.360831 2.666886 2.541947 1.459740 17 O 4.347141 3.506216 3.946759 3.599715 2.299418 18 O 4.186779 3.779179 4.017807 4.557689 2.435269 19 O 4.532195 4.273686 4.819861 4.900116 2.829367 20 H 4.530696 4.112431 4.725379 4.550091 2.619365 6 7 8 9 10 6 H 0.000000 7 C 2.162386 0.000000 8 H 3.054501 1.094554 0.000000 9 C 2.792742 1.523660 2.160281 0.000000 10 H 3.136976 2.136946 2.477464 1.091207 0.000000 11 H 2.541096 2.140539 3.051671 1.091127 1.757267 12 C 4.193819 2.529886 2.785820 1.521469 2.150848 13 H 4.386311 2.796676 3.160779 2.162556 3.059545 14 H 4.755093 2.786948 2.597002 2.167899 2.511482 15 H 4.869206 3.472239 3.773414 2.157315 2.476858 16 O 2.052094 2.437630 2.668541 3.800719 4.096342 17 O 2.372506 3.031711 3.463762 4.369120 4.906570 18 O 2.744046 1.415749 1.955386 2.443222 3.358370 19 O 2.548922 2.307244 3.202440 2.845498 3.841187 20 H 2.226941 2.601360 3.462382 3.435076 4.305631 11 12 13 14 15 11 H 0.000000 12 C 2.155475 0.000000 13 H 2.503819 1.087938 0.000000 14 H 3.067851 1.091144 1.763058 0.000000 15 H 2.492892 1.089354 1.766438 1.764105 0.000000 16 O 4.062495 4.966812 5.115148 5.132172 5.885722 17 O 4.423074 5.414238 5.308020 5.707578 6.351870 18 O 2.774190 2.897849 2.602419 3.208497 3.915548 19 O 2.594622 3.412330 2.937771 4.078011 4.211334 20 H 3.171589 4.233490 3.858487 4.829516 5.058288 16 17 18 19 20 16 O 0.000000 17 O 1.304672 0.000000 18 O 2.787677 2.781571 0.000000 19 O 3.311171 2.908085 1.432006 0.000000 20 H 2.780651 2.112968 1.848203 0.968837 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 0.323807 2.650114 0.847618 2 6 0 1.063828 2.156239 0.221499 3 1 0 0.966483 2.533635 -0.796451 4 1 0 2.052842 2.412486 0.596094 5 6 0 0.866553 0.658380 0.266689 6 1 0 0.934084 0.276170 1.283895 7 6 0 -0.431289 0.187919 -0.390585 8 1 0 -0.444029 0.530105 -1.430197 9 6 0 -1.661506 0.703369 0.345906 10 1 0 -1.640936 1.794300 0.332488 11 1 0 -1.602200 0.391194 1.389740 12 6 0 -2.958479 0.206607 -0.275345 13 1 0 -3.012031 -0.879539 -0.243271 14 1 0 -3.038583 0.517733 -1.318120 15 1 0 -3.815210 0.610008 0.263146 16 8 0 2.003814 0.100123 -0.458452 17 8 0 2.288211 -1.115442 -0.079388 18 8 0 -0.450570 -1.218185 -0.554426 19 8 0 -0.410183 -1.821048 0.743868 20 1 0 0.550952 -1.874882 0.853252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2447238 1.2813995 0.9126508 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.3405188263 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.3279708610 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002376 0.001155 0.000243 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864757632 A.U. after 16 cycles NFock= 16 Conv=0.78D-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 0.000535495 0.000277980 -0.000123887 2 6 -0.000313992 0.000969154 0.001277563 3 1 -0.000065169 -0.000002246 0.000030266 4 1 -0.000045143 0.000288996 -0.000073220 5 6 0.003185605 0.001690266 -0.003485557 6 1 0.000368293 0.000690315 0.000354413 7 6 -0.000744207 -0.001348876 -0.002006870 8 1 0.000166226 0.000754267 0.000206623 9 6 -0.000735351 0.001092216 -0.000105533 10 1 -0.000487175 -0.000372703 -0.000004332 11 1 -0.000063709 0.000284979 -0.000037007 12 6 -0.000392760 0.000267335 0.000451262 13 1 -0.000208953 0.000010370 -0.000039140 14 1 -0.000037251 -0.000099329 -0.000031035 15 1 -0.000193422 -0.000209955 -0.000232702 16 8 -0.001250652 -0.004245845 0.003163319 17 8 -0.001163936 0.003389918 -0.000591989 18 8 -0.001223075 -0.000585745 0.005152660 19 8 0.002342188 0.001749660 -0.005204007 20 1 0.000326989 -0.004600758 0.001299174 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204007 RMS 0.001676713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012420457 RMS 0.001808592 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= -1.22D-03 DEPred=-2.07D-03 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6833D-01 Trust test= 5.92D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00274 0.00329 0.00458 0.00721 Eigenvalues --- 0.00896 0.01373 0.03534 0.03870 0.03930 Eigenvalues --- 0.04609 0.04812 0.05060 0.05511 0.05573 Eigenvalues --- 0.05630 0.05763 0.07529 0.07699 0.08243 Eigenvalues --- 0.12134 0.15387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.16598 0.17235 Eigenvalues --- 0.19069 0.19997 0.21660 0.22104 0.25157 Eigenvalues --- 0.28446 0.28957 0.29651 0.31168 0.33608 Eigenvalues --- 0.33769 0.33997 0.34039 0.34087 0.34148 Eigenvalues --- 0.34239 0.34350 0.34404 0.34458 0.35018 Eigenvalues --- 0.36622 0.42935 0.50947 0.57224 RFO step: Lambda=-3.48583191D-03 EMin= 2.37837831D-03 Quartic linear search produced a step of -0.27767. Iteration 1 RMS(Cart)= 0.07732722 RMS(Int)= 0.02188622 Iteration 2 RMS(Cart)= 0.03487800 RMS(Int)= 0.00367405 Iteration 3 RMS(Cart)= 0.00364477 RMS(Int)= 0.00002397 Iteration 4 RMS(Cart)= 0.00002790 RMS(Int)= 0.00001704 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05587 -0.00031 0.00301 -0.01481 -0.01180 2.04407 R2 2.05982 -0.00002 0.00301 -0.01418 -0.01117 2.04866 R3 2.05636 0.00000 0.00326 -0.01527 -0.01201 2.04434 R4 2.85627 0.00151 0.00621 -0.02532 -0.01911 2.83715 R5 2.05742 0.00011 0.00224 -0.01029 -0.00804 2.04938 R6 2.88933 0.00223 0.00728 -0.02816 -0.02088 2.86845 R7 2.75851 -0.00285 0.00694 -0.03866 -0.03171 2.72680 R8 2.06841 0.00004 0.00262 -0.01221 -0.00959 2.05882 R9 2.87930 0.00203 0.00709 -0.02792 -0.02082 2.85848 R10 2.67538 0.00323 0.00681 -0.02601 -0.01920 2.65618 R11 2.06208 -0.00038 0.00306 -0.01520 -0.01214 2.04995 R12 2.06193 -0.00012 0.00297 -0.01423 -0.01125 2.05068 R13 2.87516 0.00066 0.00605 -0.02662 -0.02058 2.85458 R14 2.05591 0.00000 0.00299 -0.01401 -0.01103 2.04488 R15 2.06196 0.00000 0.00329 -0.01543 -0.01214 2.04983 R16 2.05858 -0.00004 0.00345 -0.01626 -0.01281 2.04577 R17 2.46547 -0.00359 0.00965 -0.04982 -0.04017 2.42531 R18 2.70610 -0.00222 0.01266 -0.06389 -0.05122 2.65488 R19 1.83084 0.00072 0.00593 -0.02677 -0.02084 1.81000 A1 1.89605 -0.00021 -0.00066 0.00242 0.00175 1.89780 A2 1.88937 -0.00046 -0.00106 0.00296 0.00190 1.89127 A3 1.92185 0.00066 0.00139 -0.00319 -0.00180 1.92005 A4 1.89771 -0.00014 -0.00138 0.00535 0.00396 1.90167 A5 1.93840 -0.00019 0.00121 -0.00662 -0.00541 1.93299 A6 1.91951 0.00031 0.00039 -0.00054 -0.00015 1.91936 A7 1.94737 -0.00086 -0.00038 -0.00360 -0.00399 1.94338 A8 1.98544 0.00066 0.00337 -0.00928 -0.00593 1.97951 A9 1.83636 0.00153 -0.00089 0.01497 0.01409 1.85046 A10 1.92439 0.00031 0.00020 -0.00177 -0.00160 1.92279 A11 1.85620 -0.00065 -0.00219 -0.00040 -0.00258 1.85361 A12 1.90720 -0.00106 -0.00060 0.00156 0.00096 1.90816 A13 1.89863 -0.00027 -0.00078 -0.00288 -0.00374 1.89488 A14 1.95355 -0.00056 0.00319 -0.01241 -0.00927 1.94428 A15 1.94648 0.00164 0.00067 0.01050 0.01119 1.95768 A16 1.92191 -0.00005 -0.00068 -0.00459 -0.00533 1.91658 A17 1.77258 -0.00081 -0.00333 0.00559 0.00229 1.77487 A18 1.96160 0.00001 0.00017 0.00509 0.00532 1.96692 A19 1.89341 0.00012 0.00042 -0.00032 0.00010 1.89351 A20 1.89837 -0.00005 0.00046 -0.00127 -0.00081 1.89756 A21 1.96108 0.00045 0.00187 -0.00678 -0.00491 1.95617 A22 1.87211 0.00001 -0.00102 0.00348 0.00246 1.87457 A23 1.91502 -0.00037 -0.00096 0.00211 0.00115 1.91617 A24 1.92149 -0.00018 -0.00088 0.00317 0.00229 1.92378 A25 1.93466 0.00018 0.00100 -0.00397 -0.00297 1.93169 A26 1.93875 -0.00002 0.00119 -0.00568 -0.00450 1.93425 A27 1.92588 0.00048 -0.00008 0.00276 0.00269 1.92856 A28 1.88518 -0.00014 -0.00052 0.00141 0.00088 1.88605 A29 1.89275 -0.00032 -0.00070 0.00187 0.00117 1.89392 A30 1.88503 -0.00020 -0.00100 0.00394 0.00294 1.88797 A31 1.96255 -0.00139 0.00297 -0.01811 -0.01514 1.94742 A32 1.88895 0.01242 0.00421 0.01768 0.02190 1.91085 A33 1.72514 0.00564 0.00135 0.02005 0.02140 1.74654 D1 -1.01246 -0.00011 -0.00155 0.01097 0.00941 -1.00305 D2 1.17816 0.00013 0.00114 -0.00182 -0.00067 1.17749 D3 -3.01815 0.00021 0.00171 0.00477 0.00647 -3.01167 D4 -3.11345 -0.00017 -0.00244 0.01435 0.01190 -3.10155 D5 -0.92283 0.00008 0.00025 0.00156 0.00182 -0.92101 D6 1.16405 0.00016 0.00082 0.00814 0.00896 1.17301 D7 1.06821 -0.00008 -0.00175 0.01230 0.01054 1.07875 D8 -3.02436 0.00016 0.00094 -0.00049 0.00047 -3.02389 D9 -0.93748 0.00024 0.00151 0.00609 0.00761 -0.92987 D10 1.00243 -0.00011 -0.00493 -0.06625 -0.07116 0.93127 D11 -1.12527 0.00050 -0.00562 -0.05040 -0.05605 -1.18132 D12 2.94333 -0.00037 -0.00898 -0.05574 -0.06472 2.87861 D13 -3.07798 -0.00050 -0.00261 -0.07976 -0.08235 3.12285 D14 1.07750 0.00012 -0.00330 -0.06391 -0.06724 1.01027 D15 -1.13709 -0.00076 -0.00666 -0.06925 -0.07590 -1.21299 D16 -1.04378 -0.00172 -0.00550 -0.08035 -0.08583 -1.12961 D17 3.11171 -0.00111 -0.00619 -0.06451 -0.07072 3.04099 D18 0.89712 -0.00199 -0.00955 -0.06985 -0.07938 0.81774 D19 2.69233 -0.00060 0.00260 -0.01954 -0.01696 2.67536 D20 0.62433 -0.00005 0.00447 -0.02244 -0.01798 0.60635 D21 -1.45271 0.00050 0.00577 -0.02094 -0.01515 -1.46786 D22 1.05132 -0.00067 -0.00219 0.01155 0.00939 1.06071 D23 -0.97963 -0.00073 -0.00146 0.00829 0.00685 -0.97277 D24 -3.11154 -0.00077 -0.00190 0.00962 0.00775 -3.10380 D25 -1.06297 0.00008 -0.00288 0.02672 0.02383 -1.03914 D26 -3.09392 0.00003 -0.00215 0.02346 0.02129 -3.07262 D27 1.05735 -0.00001 -0.00259 0.02479 0.02219 1.07954 D28 -3.02547 0.00110 0.00148 0.01975 0.02123 -3.00424 D29 1.22677 0.00104 0.00221 0.01649 0.01869 1.24546 D30 -0.90515 0.00100 0.00177 0.01782 0.01959 -0.88556 D31 1.10237 -0.00113 -0.00121 -0.04887 -0.05006 1.05231 D32 3.12207 -0.00119 -0.00361 -0.04482 -0.04842 3.07365 D33 -1.10783 -0.00171 -0.00621 -0.04472 -0.05096 -1.15879 D34 1.06446 -0.00003 -0.00027 0.00286 0.00259 1.06705 D35 -1.03160 0.00004 -0.00108 0.00750 0.00642 -1.02518 D36 -3.12165 -0.00001 -0.00054 0.00443 0.00389 -3.11776 D37 -3.11080 0.00016 0.00084 -0.00058 0.00026 -3.11054 D38 1.07633 0.00023 0.00003 0.00406 0.00409 1.08042 D39 -1.01373 0.00019 0.00057 0.00099 0.00156 -1.01216 D40 -1.05429 -0.00016 -0.00150 0.00684 0.00535 -1.04894 D41 3.13284 -0.00008 -0.00231 0.01148 0.00917 -3.14117 D42 1.04278 -0.00013 -0.00177 0.00842 0.00665 1.04943 D43 -1.55004 -0.00651 -0.05043 -0.35571 -0.40614 -1.95618 Item Value Threshold Converged? Maximum Force 0.012420 0.000450 NO RMS Force 0.001809 0.000300 NO Maximum Displacement 0.625477 0.001800 NO RMS Displacement 0.102114 0.001200 NO Predicted change in Energy=-2.423198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.314169 2.693342 0.771426 2 6 0 1.056543 2.173538 0.180914 3 1 0 0.976934 2.504505 -0.848358 4 1 0 2.036134 2.433862 0.559027 5 6 0 0.845908 0.690376 0.280595 6 1 0 0.883751 0.354645 1.311107 7 6 0 -0.438017 0.217863 -0.376935 8 1 0 -0.457933 0.584727 -1.402596 9 6 0 -1.655916 0.715691 0.369373 10 1 0 -1.645692 1.800385 0.359799 11 1 0 -1.583202 0.399521 1.404918 12 6 0 -2.941901 0.210975 -0.241657 13 1 0 -2.980995 -0.869991 -0.211122 14 1 0 -3.024405 0.521376 -1.277738 15 1 0 -3.796188 0.601192 0.296760 16 8 0 1.973998 0.082405 -0.382667 17 8 0 2.217114 -1.090234 0.078823 18 8 0 -0.452879 -1.174055 -0.571937 19 8 0 -0.340388 -1.822348 0.669355 20 1 0 0.529396 -2.212494 0.576302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081674 0.000000 3 H 1.760289 1.084102 0.000000 4 H 1.754310 1.081820 1.762846 0.000000 5 C 2.129679 1.501357 2.140740 2.129296 0.000000 6 H 2.466816 2.148387 3.048585 2.493341 1.084483 7 C 2.830638 2.523801 2.730029 3.450811 1.517919 8 H 3.125503 2.706559 2.459994 3.672551 2.131735 9 C 2.820281 3.085170 3.408024 4.076679 2.503527 10 H 2.192684 2.733737 2.972137 3.741233 2.728821 11 H 3.043508 3.407870 4.007806 4.237176 2.692448 12 C 4.217876 4.474123 4.581008 5.510276 3.853578 13 H 4.951853 5.071339 5.240085 6.056414 4.161937 14 H 4.479128 4.638043 4.486411 5.713174 4.175678 15 H 4.636533 5.102421 5.264655 6.119105 4.642981 16 O 3.302113 2.352060 2.660371 2.533771 1.442960 17 O 4.291427 3.465480 3.914059 3.561263 2.256433 18 O 4.165302 3.748536 3.956334 4.526734 2.426883 19 O 4.564025 4.261115 4.770791 4.875998 2.805747 20 H 4.914430 4.435256 4.947729 4.884585 2.935009 6 7 8 9 10 6 H 0.000000 7 C 2.148317 0.000000 8 H 3.035990 1.089480 0.000000 9 C 2.732604 1.512642 2.142940 0.000000 10 H 3.064838 2.122647 2.448394 1.084785 0.000000 11 H 2.469144 2.125899 3.030291 1.085174 1.748885 12 C 4.131262 2.507545 2.767231 1.510580 2.137319 13 H 4.330494 2.770858 3.146690 2.146438 3.039719 14 H 4.690800 2.755535 2.570289 2.150232 2.493640 15 H 4.794947 3.446465 3.745936 2.144562 2.463062 16 O 2.032640 2.415823 2.684561 3.760704 4.074907 17 O 2.320357 2.994754 3.486541 4.283240 4.832794 18 O 2.769361 1.405589 1.945079 2.429918 3.337398 19 O 2.578695 2.294932 3.178177 2.874412 3.863139 20 H 2.693642 2.784094 3.565851 3.659600 4.569582 11 12 13 14 15 11 H 0.000000 12 C 2.143086 0.000000 13 H 2.485371 1.082103 0.000000 14 H 3.047713 1.084721 1.753698 0.000000 15 H 2.483142 1.082576 1.756947 1.755296 0.000000 16 O 3.993707 4.919601 5.048608 5.096851 5.833165 17 O 4.291887 5.330223 5.210845 5.648988 6.250458 18 O 2.767982 2.867511 2.571772 3.159966 3.883794 19 O 2.649970 3.425231 2.941942 4.060561 4.237325 20 H 3.460100 4.311862 3.839947 4.851907 5.167751 16 17 18 19 20 16 O 0.000000 17 O 1.283417 0.000000 18 O 2.739388 2.749432 0.000000 19 O 3.176668 2.724984 1.404900 0.000000 20 H 2.876293 2.086946 1.833486 0.957808 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 0.310412 2.681018 0.762619 2 6 0 1.046921 2.169885 0.157377 3 1 0 0.947480 2.504876 -0.868864 4 1 0 2.030595 2.436350 0.520306 5 6 0 0.849792 0.684641 0.253618 6 1 0 0.907533 0.344545 1.281774 7 6 0 -0.441148 0.204820 -0.384600 8 1 0 -0.481131 0.576169 -1.408059 9 6 0 -1.650320 0.689448 0.384245 10 1 0 -1.648890 1.774222 0.379576 11 1 0 -1.557786 0.369170 1.416942 12 6 0 -2.942285 0.177197 -0.207597 13 1 0 -2.972259 -0.904175 -0.181472 14 1 0 -3.044571 0.491631 -1.240694 15 1 0 -3.790528 0.558087 0.346818 16 8 0 1.971436 0.088775 -0.431210 17 8 0 2.231559 -1.083958 0.020667 18 8 0 -0.448191 -1.186272 -0.585837 19 8 0 -0.309804 -1.839276 0.650358 20 1 0 0.561380 -2.221992 0.540981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2649533 1.3264598 0.9280023 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 519.3320016304 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 = 519.3195448060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.90D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002729 -0.003355 -0.004693 Ang= -0.73 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) = -497.861498905 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0051 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 -0.002090244 0.002767621 0.002009222 2 6 -0.000213725 0.001926855 -0.000028551 3 1 0.000084819 0.002287122 -0.003671162 4 1 0.003798091 0.001816544 0.001347932 5 6 0.000343312 0.002352664 0.002422815 6 1 0.000077545 -0.001676442 0.002555695 7 6 0.001557697 0.000778591 -0.001204983 8 1 -0.000370355 0.000839307 -0.003419678 9 6 -0.001557614 0.000295815 0.000796870 10 1 -0.000392625 0.003886444 0.000568638 11 1 0.000010862 -0.000715088 0.004373495 12 6 -0.001637176 -0.000148284 0.000306556 13 1 -0.000819316 -0.003963433 -0.000186551 14 1 -0.001012019 0.000924472 -0.004212922 15 1 -0.004034982 0.001338100 0.001781310 16 8 0.000069910 0.009945793 -0.005118957 17 8 0.012030952 -0.016335196 0.001046227 18 8 -0.001452221 0.000045417 -0.013323825 19 8 -0.011661194 -0.006690486 0.011084687 20 1 0.007268281 0.000324185 0.002873182 ------------------------------------------------------------------- Cartesian Forces: Max 0.016335196 RMS 0.004612793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024364217 RMS 0.005062145 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.26D-03 DEPred=-2.42D-03 R=-1.34D+00 Trust test=-1.34D+00 RLast= 4.86D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75091. Iteration 1 RMS(Cart)= 0.06030526 RMS(Int)= 0.01227124 Iteration 2 RMS(Cart)= 0.02088710 RMS(Int)= 0.00121408 Iteration 3 RMS(Cart)= 0.00118532 RMS(Int)= 0.00000342 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000310 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04407 0.00386 0.00886 0.00000 0.00886 2.05293 R2 2.04866 0.00418 0.00838 0.00000 0.00838 2.05704 R3 2.04434 0.00435 0.00902 0.00000 0.00902 2.05337 R4 2.83715 0.00894 0.01435 0.00000 0.01435 2.85150 R5 2.04938 0.00295 0.00604 0.00000 0.00604 2.05542 R6 2.86845 0.01313 0.01568 0.00000 0.01568 2.88413 R7 2.72680 0.01402 0.02381 0.00000 0.02381 2.75061 R8 2.05882 0.00351 0.00720 0.00000 0.00720 2.06602 R9 2.85848 0.00982 0.01563 0.00000 0.01563 2.87411 R10 2.65618 0.00623 0.01442 0.00000 0.01442 2.67059 R11 2.04995 0.00388 0.00911 0.00000 0.00911 2.05906 R12 2.05068 0.00438 0.00845 0.00000 0.00845 2.05913 R13 2.85458 0.00794 0.01545 0.00000 0.01545 2.87003 R14 2.04488 0.00398 0.00828 0.00000 0.00828 2.05316 R15 2.04983 0.00437 0.00911 0.00000 0.00911 2.05894 R16 2.04577 0.00455 0.00962 0.00000 0.00962 2.05539 R17 2.42531 0.01758 0.03016 0.00000 0.03016 2.45547 R18 2.65488 0.01492 0.03846 0.00000 0.03846 2.69334 R19 1.81000 0.00619 0.01565 0.00000 0.01565 1.82564 A1 1.89780 -0.00100 -0.00131 0.00000 -0.00131 1.89649 A2 1.89127 -0.00099 -0.00143 0.00000 -0.00143 1.88984 A3 1.92005 0.00112 0.00135 0.00000 0.00135 1.92140 A4 1.90167 -0.00104 -0.00298 0.00000 -0.00298 1.89869 A5 1.93299 0.00122 0.00406 0.00000 0.00406 1.93705 A6 1.91936 0.00060 0.00011 0.00000 0.00011 1.91948 A7 1.94338 0.00068 0.00300 0.00000 0.00300 1.94638 A8 1.97951 -0.00152 0.00446 0.00000 0.00446 1.98397 A9 1.85046 -0.00473 -0.01058 0.00000 -0.01059 1.83987 A10 1.92279 -0.00009 0.00120 0.00000 0.00121 1.92399 A11 1.85361 0.00115 0.00194 0.00000 0.00194 1.85555 A12 1.90816 0.00466 -0.00072 0.00000 -0.00073 1.90744 A13 1.89488 -0.00345 0.00281 0.00000 0.00282 1.89771 A14 1.94428 0.00388 0.00696 0.00000 0.00697 1.95125 A15 1.95768 0.00323 -0.00841 0.00000 -0.00841 1.94927 A16 1.91658 0.00018 0.00400 0.00000 0.00401 1.92060 A17 1.77487 0.00167 -0.00172 0.00000 -0.00172 1.77315 A18 1.96692 -0.00584 -0.00399 0.00000 -0.00400 1.96292 A19 1.89351 -0.00037 -0.00007 0.00000 -0.00007 1.89344 A20 1.89756 -0.00049 0.00061 0.00000 0.00061 1.89817 A21 1.95617 0.00238 0.00369 0.00000 0.00369 1.95985 A22 1.87457 0.00006 -0.00185 0.00000 -0.00185 1.87272 A23 1.91617 -0.00092 -0.00086 0.00000 -0.00086 1.91531 A24 1.92378 -0.00074 -0.00172 0.00000 -0.00172 1.92206 A25 1.93169 0.00074 0.00223 0.00000 0.00223 1.93392 A26 1.93425 0.00075 0.00338 0.00000 0.00338 1.93763 A27 1.92856 0.00068 -0.00202 0.00000 -0.00202 1.92654 A28 1.88605 -0.00075 -0.00066 0.00000 -0.00066 1.88540 A29 1.89392 -0.00073 -0.00088 0.00000 -0.00088 1.89304 A30 1.88797 -0.00078 -0.00221 0.00000 -0.00221 1.88576 A31 1.94742 0.02436 0.01137 0.00000 0.01137 1.95878 A32 1.91085 -0.00417 -0.01644 0.00000 -0.01644 1.89441 A33 1.74654 0.00347 -0.01607 0.00000 -0.01607 1.73047 D1 -1.00305 0.00008 -0.00707 0.00000 -0.00707 -1.01012 D2 1.17749 -0.00068 0.00050 0.00000 0.00050 1.17799 D3 -3.01167 0.00105 -0.00486 0.00000 -0.00486 -3.01653 D4 -3.10155 -0.00019 -0.00894 0.00000 -0.00893 -3.11048 D5 -0.92101 -0.00095 -0.00137 0.00000 -0.00137 -0.92238 D6 1.17301 0.00078 -0.00673 0.00000 -0.00673 1.16628 D7 1.07875 -0.00007 -0.00792 0.00000 -0.00791 1.07084 D8 -3.02389 -0.00083 -0.00035 0.00000 -0.00035 -3.02424 D9 -0.92987 0.00090 -0.00571 0.00000 -0.00571 -0.93558 D10 0.93127 0.00045 0.05344 0.00000 0.05344 0.98470 D11 -1.18132 0.00006 0.04209 0.00000 0.04209 -1.13923 D12 2.87861 0.00218 0.04860 0.00000 0.04860 2.92721 D13 3.12285 0.00013 0.06184 0.00000 0.06184 -3.09850 D14 1.01027 -0.00027 0.05049 0.00000 0.05049 1.06076 D15 -1.21299 0.00185 0.05700 0.00000 0.05700 -1.15599 D16 -1.12961 0.00419 0.06445 0.00000 0.06445 -1.06516 D17 3.04099 0.00380 0.05310 0.00000 0.05310 3.09410 D18 0.81774 0.00592 0.05961 0.00000 0.05961 0.87734 D19 2.67536 -0.00088 0.01274 0.00000 0.01274 2.68810 D20 0.60635 0.00008 0.01350 0.00000 0.01350 0.61985 D21 -1.46786 -0.00290 0.01138 0.00000 0.01137 -1.45649 D22 1.06071 -0.00169 -0.00705 0.00000 -0.00705 1.05366 D23 -0.97277 -0.00130 -0.00515 0.00000 -0.00515 -0.97792 D24 -3.10380 -0.00158 -0.00582 0.00000 -0.00582 -3.10962 D25 -1.03914 -0.00001 -0.01789 0.00000 -0.01789 -1.05703 D26 -3.07262 0.00039 -0.01599 0.00000 -0.01599 -3.08861 D27 1.07954 0.00011 -0.01666 0.00000 -0.01666 1.06288 D28 -3.00424 0.00114 -0.01594 0.00000 -0.01594 -3.02018 D29 1.24546 0.00153 -0.01404 0.00000 -0.01404 1.23143 D30 -0.88556 0.00125 -0.01471 0.00000 -0.01471 -0.90027 D31 1.05231 0.00803 0.03759 0.00000 0.03758 1.08989 D32 3.07365 0.00633 0.03636 0.00000 0.03636 3.11001 D33 -1.15879 0.00488 0.03827 0.00000 0.03828 -1.12052 D34 1.06705 0.00002 -0.00195 0.00000 -0.00195 1.06511 D35 -1.02518 -0.00001 -0.00482 0.00000 -0.00482 -1.03000 D36 -3.11776 0.00003 -0.00292 0.00000 -0.00292 -3.12068 D37 -3.11054 0.00049 -0.00020 0.00000 -0.00020 -3.11073 D38 1.08042 0.00046 -0.00307 0.00000 -0.00307 1.07735 D39 -1.01216 0.00050 -0.00117 0.00000 -0.00117 -1.01334 D40 -1.04894 -0.00044 -0.00402 0.00000 -0.00402 -1.05296 D41 -3.14117 -0.00048 -0.00689 0.00000 -0.00689 3.13512 D42 1.04943 -0.00044 -0.00499 0.00000 -0.00499 1.04444 D43 -1.95618 0.00781 0.30497 0.00000 0.30497 -1.65121 Item Value Threshold Converged? Maximum Force 0.024364 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.460889 0.001800 NO RMS Displacement 0.076269 0.001200 NO Predicted change in Energy=-3.507588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.322158 2.656270 0.837311 2 6 0 1.060171 2.159107 0.214131 3 1 0 0.963641 2.531263 -0.804250 4 1 0 2.048422 2.413433 0.587447 5 6 0 0.858880 0.664495 0.264639 6 1 0 0.922614 0.287519 1.282908 7 6 0 -0.438298 0.198373 -0.390638 8 1 0 -0.456505 0.553093 -1.424623 9 6 0 -1.662309 0.705699 0.356090 10 1 0 -1.643632 1.795130 0.350217 11 1 0 -1.595918 0.386100 1.395693 12 6 0 -2.959235 0.211585 -0.260720 13 1 0 -3.009794 -0.873428 -0.235462 14 1 0 -3.043676 0.528940 -1.299595 15 1 0 -3.813050 0.608962 0.283439 16 8 0 1.990989 0.097116 -0.453043 17 8 0 2.265905 -1.110928 -0.061339 18 8 0 -0.458048 -1.203176 -0.570797 19 8 0 -0.394894 -1.825670 0.709774 20 1 0 0.559011 -1.968602 0.764209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086364 0.000000 3 H 1.766876 1.088539 0.000000 4 H 1.761076 1.086595 1.768461 0.000000 5 C 2.140838 1.508951 2.153676 2.139626 0.000000 6 H 2.483965 2.159641 3.064686 2.504121 1.087679 7 C 2.850861 2.540794 2.752978 3.470868 1.526214 8 H 3.185281 2.750473 2.512933 3.712674 2.143887 9 C 2.823900 3.089408 3.402159 4.091382 2.523184 10 H 2.200716 2.731583 2.944920 3.750978 2.747403 11 H 3.023984 3.405063 3.999102 4.247889 2.717135 12 C 4.236708 4.491542 4.589693 5.535716 3.880610 13 H 4.971068 5.095392 5.263424 6.088201 4.193083 14 H 4.518931 4.668015 4.507023 5.748192 4.206560 15 H 4.647385 5.114297 5.262612 6.140472 4.672298 16 O 3.316516 2.358676 2.665307 2.539930 1.455560 17 O 4.333302 3.496114 3.938701 3.590174 2.288692 18 O 4.181723 3.771743 4.002716 4.550141 2.433197 19 O 4.540728 4.270987 4.808405 4.894360 2.823300 20 H 4.631509 4.194249 4.782528 4.631611 2.696793 6 7 8 9 10 6 H 0.000000 7 C 2.158885 0.000000 8 H 3.050118 1.093290 0.000000 9 C 2.777714 1.520916 2.155967 0.000000 10 H 3.119042 2.133384 2.470219 1.089607 0.000000 11 H 2.522983 2.136891 3.046364 1.089644 1.755182 12 C 4.178194 2.524317 2.781179 1.518756 2.147480 13 H 4.372308 2.790238 3.157269 2.158540 3.054607 14 H 4.739100 2.779114 2.590303 2.163496 2.507038 15 H 4.850647 3.465820 3.766562 2.154141 2.473425 16 O 2.047243 2.432197 2.672472 3.790997 4.091325 17 O 2.359467 3.022486 3.469729 4.348016 4.888664 18 O 2.750386 1.413218 1.952818 2.439911 3.353165 19 O 2.555363 2.304244 3.196554 2.852939 3.846924 20 H 2.343360 2.650297 3.490157 3.500387 4.380491 11 12 13 14 15 11 H 0.000000 12 C 2.152392 0.000000 13 H 2.499225 1.086485 0.000000 14 H 3.062839 1.089544 1.760729 0.000000 15 H 2.490472 1.087666 1.764075 1.761913 0.000000 16 O 4.045645 4.955281 5.098738 5.123570 5.872926 17 O 4.390640 5.393597 5.283912 5.693338 6.326973 18 O 2.772658 2.890265 2.594723 3.196380 3.907633 19 O 2.608615 3.415862 2.939036 4.074039 4.218173 20 H 3.253785 4.264007 3.864598 4.845241 5.098028 16 17 18 19 20 16 O 0.000000 17 O 1.299378 0.000000 18 O 2.775321 2.772720 0.000000 19 O 3.277452 2.861001 1.425254 0.000000 20 H 2.792750 2.081014 1.844594 0.966090 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 0.319044 2.658130 0.827464 2 6 0 1.058328 2.160524 0.206149 3 1 0 0.960108 2.527785 -0.813846 4 1 0 2.045949 2.419673 0.577814 5 6 0 0.861829 0.665520 0.263480 6 1 0 0.927269 0.293333 1.283401 7 6 0 -0.434182 0.192325 -0.389032 8 1 0 -0.454032 0.542330 -1.424592 9 6 0 -1.659433 0.699103 0.356032 10 1 0 -1.644232 1.788551 0.345250 11 1 0 -1.591509 0.384397 1.397027 12 6 0 -2.955083 0.198091 -0.257889 13 1 0 -3.002170 -0.886954 -0.227726 14 1 0 -3.041051 0.510499 -1.298137 15 1 0 -3.809891 0.595189 0.284913 16 8 0 1.995384 0.098528 -0.452221 17 8 0 2.274344 -1.106861 -0.055229 18 8 0 -0.449553 -1.210076 -0.562877 19 8 0 -0.383780 -1.826599 0.720447 20 1 0 0.570603 -1.966245 0.775038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2499736 1.2926651 0.9163462 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5838877449 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5713440910 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000872 -0.000957 -0.001463 Ang= -0.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001858 0.002409 0.003220 Ang= 0.51 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) = -497.865271415 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0056 = 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 -0.000098661 0.000840603 0.000433976 2 6 -0.000238157 0.001186784 0.000875768 3 1 -0.000046042 0.000619545 -0.000859346 4 1 0.000904568 0.000674117 0.000277663 5 6 0.002257143 0.001777654 -0.001861273 6 1 0.000207817 -0.000097124 0.000780208 7 6 -0.000136528 -0.000806438 -0.001761163 8 1 0.000021733 0.000786291 -0.000712475 9 6 -0.000889169 0.000879592 0.000109441 10 1 -0.000471105 0.000673819 0.000143937 11 1 -0.000023751 0.000018780 0.001046608 12 6 -0.000681398 0.000172181 0.000408926 13 1 -0.000367144 -0.000966761 -0.000083624 14 1 -0.000282015 0.000157055 -0.001059100 15 1 -0.001132458 0.000177915 0.000265885 16 8 -0.000881802 -0.001000350 0.001721030 17 8 0.001823373 -0.001561323 -0.000866907 18 8 -0.001124381 -0.000607451 0.001069091 19 8 -0.001219237 -0.000792934 -0.001867243 20 1 0.002377212 -0.002131955 0.001938598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377212 RMS 0.001034350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006794942 RMS 0.001401338 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00274 0.00329 0.00457 0.00731 Eigenvalues --- 0.01123 0.03086 0.03542 0.03905 0.04056 Eigenvalues --- 0.04624 0.04820 0.05413 0.05521 0.05572 Eigenvalues --- 0.05640 0.05768 0.07513 0.07681 0.08229 Eigenvalues --- 0.12122 0.15514 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16873 0.17220 Eigenvalues --- 0.19296 0.20609 0.21952 0.23554 0.28403 Eigenvalues --- 0.28928 0.29565 0.30708 0.31987 0.33750 Eigenvalues --- 0.33978 0.34010 0.34077 0.34147 0.34234 Eigenvalues --- 0.34338 0.34385 0.34454 0.34814 0.35821 Eigenvalues --- 0.37554 0.42502 0.51892 0.57895 RFO step: Lambda=-7.33215580D-04 EMin= 2.52372288D-03 Quartic linear search produced a step of 0.02974. Iteration 1 RMS(Cart)= 0.03992445 RMS(Int)= 0.00089769 Iteration 2 RMS(Cart)= 0.00096291 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05293 0.00070 -0.00009 0.00112 0.00103 2.05396 R2 2.05704 0.00102 -0.00008 0.00194 0.00185 2.05890 R3 2.05337 0.00108 -0.00009 0.00200 0.00191 2.05527 R4 2.85150 0.00334 -0.00014 0.00824 0.00809 2.85960 R5 2.05542 0.00078 -0.00006 0.00145 0.00139 2.05680 R6 2.88413 0.00430 -0.00015 0.01193 0.01177 2.89590 R7 2.75061 0.00131 -0.00023 0.00227 0.00203 2.75264 R8 2.06602 0.00093 -0.00007 0.00180 0.00173 2.06775 R9 2.87411 0.00387 -0.00015 0.01006 0.00990 2.88402 R10 2.67059 0.00336 -0.00014 0.00510 0.00496 2.67555 R11 2.05906 0.00066 -0.00009 0.00104 0.00095 2.06001 R12 2.05913 0.00099 -0.00008 0.00191 0.00183 2.06096 R13 2.87003 0.00244 -0.00015 0.00595 0.00580 2.87583 R14 2.05316 0.00098 -0.00008 0.00181 0.00173 2.05489 R15 2.05894 0.00108 -0.00009 0.00202 0.00193 2.06087 R16 2.05539 0.00109 -0.00009 0.00200 0.00190 2.05729 R17 2.45547 0.00158 -0.00030 0.00007 -0.00023 2.45524 R18 2.69334 0.00139 -0.00038 0.00045 0.00007 2.69341 R19 1.82564 0.00277 -0.00015 0.00296 0.00281 1.82845 A1 1.89649 -0.00040 0.00001 -0.00146 -0.00145 1.89504 A2 1.88984 -0.00059 0.00001 -0.00307 -0.00305 1.88679 A3 1.92140 0.00073 -0.00001 0.00378 0.00376 1.92516 A4 1.89869 -0.00038 0.00003 -0.00218 -0.00215 1.89654 A5 1.93705 0.00019 -0.00004 0.00096 0.00092 1.93797 A6 1.91948 0.00041 0.00000 0.00176 0.00176 1.92124 A7 1.94638 -0.00047 -0.00003 -0.00427 -0.00430 1.94208 A8 1.98397 0.00068 -0.00004 0.00296 0.00291 1.98688 A9 1.83987 0.00024 0.00010 0.00248 0.00257 1.84244 A10 1.92399 -0.00009 -0.00001 -0.00125 -0.00125 1.92274 A11 1.85555 -0.00015 -0.00002 -0.00232 -0.00233 1.85322 A12 1.90744 -0.00025 0.00001 0.00238 0.00237 1.90981 A13 1.89771 -0.00073 -0.00003 -0.00843 -0.00844 1.88927 A14 1.95125 0.00100 -0.00007 0.00640 0.00630 1.95754 A15 1.94927 0.00059 0.00008 0.00850 0.00855 1.95782 A16 1.92060 -0.00030 -0.00004 -0.00631 -0.00634 1.91426 A17 1.77315 0.00005 0.00002 -0.00168 -0.00164 1.77150 A18 1.96292 -0.00074 0.00004 -0.00007 -0.00012 1.96281 A19 1.89344 0.00003 0.00000 0.00173 0.00174 1.89517 A20 1.89817 -0.00018 -0.00001 0.00050 0.00050 1.89866 A21 1.95985 0.00090 -0.00004 0.00409 0.00405 1.96390 A22 1.87272 0.00003 0.00002 -0.00247 -0.00246 1.87026 A23 1.91531 -0.00051 0.00001 -0.00291 -0.00291 1.91239 A24 1.92206 -0.00029 0.00002 -0.00116 -0.00115 1.92091 A25 1.93392 0.00031 -0.00002 0.00136 0.00134 1.93526 A26 1.93763 0.00018 -0.00003 0.00063 0.00060 1.93823 A27 1.92654 0.00053 0.00002 0.00304 0.00306 1.92961 A28 1.88540 -0.00030 0.00001 -0.00183 -0.00182 1.88358 A29 1.89304 -0.00042 0.00001 -0.00197 -0.00196 1.89107 A30 1.88576 -0.00035 0.00002 -0.00147 -0.00145 1.88431 A31 1.95878 0.00493 -0.00011 0.01893 0.01882 1.97760 A32 1.89441 0.00679 0.00016 0.02048 0.02064 1.91505 A33 1.73047 0.00432 0.00016 0.02264 0.02280 1.75327 D1 -1.01012 -0.00001 0.00007 0.00842 0.00849 -1.00162 D2 1.17799 0.00003 -0.00001 0.00560 0.00559 1.18358 D3 -3.01653 0.00026 0.00005 0.01185 0.01190 -3.00464 D4 -3.11048 -0.00011 0.00009 0.00714 0.00723 -3.10326 D5 -0.92238 -0.00007 0.00001 0.00432 0.00433 -0.91805 D6 1.16628 0.00017 0.00007 0.01056 0.01063 1.17691 D7 1.07084 -0.00003 0.00008 0.00809 0.00817 1.07900 D8 -3.02424 0.00001 0.00000 0.00527 0.00527 -3.01898 D9 -0.93558 0.00024 0.00006 0.01151 0.01157 -0.92401 D10 0.98470 0.00012 -0.00053 0.03117 0.03065 1.01536 D11 -1.13923 0.00035 -0.00042 0.04069 0.04029 -1.09893 D12 2.92721 0.00008 -0.00048 0.02886 0.02836 2.95556 D13 -3.09850 -0.00005 -0.00061 0.02674 0.02614 -3.07236 D14 1.06076 0.00017 -0.00050 0.03625 0.03578 1.09653 D15 -1.15599 -0.00010 -0.00056 0.02443 0.02384 -1.13216 D16 -1.06516 -0.00044 -0.00064 0.02461 0.02398 -1.04118 D17 3.09410 -0.00021 -0.00052 0.03412 0.03362 3.12771 D18 0.87734 -0.00048 -0.00059 0.02230 0.02168 0.89902 D19 2.68810 -0.00041 -0.00013 -0.00983 -0.00995 2.67815 D20 0.61985 0.00008 -0.00013 -0.00504 -0.00517 0.61468 D21 -1.45649 0.00041 -0.00011 -0.00352 -0.00363 -1.46011 D22 1.05366 -0.00041 0.00007 0.00948 0.00954 1.06320 D23 -0.97792 -0.00035 0.00005 0.01119 0.01125 -0.96668 D24 -3.10962 -0.00045 0.00006 0.00962 0.00968 -3.09994 D25 -1.05703 0.00006 0.00018 0.02021 0.02039 -1.03664 D26 -3.08861 0.00011 0.00016 0.02193 0.02209 -3.06652 D27 1.06288 0.00002 0.00016 0.02035 0.02052 1.08340 D28 -3.02018 0.00060 0.00016 0.02608 0.02623 -2.99395 D29 1.23143 0.00065 0.00014 0.02780 0.02793 1.25936 D30 -0.90027 0.00055 0.00015 0.02622 0.02637 -0.87390 D31 1.08989 0.00081 -0.00037 0.04186 0.04149 1.13138 D32 3.11001 0.00024 -0.00036 0.03477 0.03442 -3.13876 D33 -1.12052 -0.00041 -0.00038 0.02639 0.02601 -1.09451 D34 1.06511 -0.00004 0.00002 0.00409 0.00411 1.06922 D35 -1.03000 0.00001 0.00005 0.00507 0.00512 -1.02488 D36 -3.12068 -0.00002 0.00003 0.00450 0.00453 -3.11615 D37 -3.11073 0.00024 0.00000 0.00698 0.00697 -3.10376 D38 1.07735 0.00029 0.00003 0.00795 0.00798 1.08533 D39 -1.01334 0.00026 0.00001 0.00739 0.00740 -1.00594 D40 -1.05296 -0.00021 0.00004 0.00149 0.00153 -1.05143 D41 3.13512 -0.00017 0.00007 0.00247 0.00254 3.13766 D42 1.04444 -0.00019 0.00005 0.00190 0.00196 1.04639 D43 -1.65121 -0.00147 -0.00301 -0.07230 -0.07531 -1.72651 Item Value Threshold Converged? Maximum Force 0.006795 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.206668 0.001800 NO RMS Displacement 0.040102 0.001200 NO Predicted change in Energy=-3.760968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.329695 2.656706 0.872549 2 6 0 1.060438 2.173593 0.229130 3 1 0 0.943013 2.561806 -0.782086 4 1 0 2.052904 2.434850 0.589182 5 6 0 0.875409 0.672019 0.259433 6 1 0 0.953763 0.284875 1.273643 7 6 0 -0.428934 0.195473 -0.388622 8 1 0 -0.442310 0.541737 -1.426508 9 6 0 -1.660799 0.719807 0.344003 10 1 0 -1.648650 1.809270 0.308465 11 1 0 -1.594398 0.431378 1.393686 12 6 0 -2.960187 0.204564 -0.257720 13 1 0 -3.011509 -0.880007 -0.198480 14 1 0 -3.045159 0.487699 -1.307458 15 1 0 -3.816979 0.617674 0.271863 16 8 0 2.008803 0.123706 -0.473069 17 8 0 2.322484 -1.082774 -0.106897 18 8 0 -0.458499 -1.209714 -0.559461 19 8 0 -0.449911 -1.849414 0.714183 20 1 0 0.487258 -2.077966 0.789556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086909 0.000000 3 H 1.767196 1.089521 0.000000 4 H 1.760389 1.087604 1.768715 0.000000 5 C 2.147719 1.513235 2.158849 2.145415 0.000000 6 H 2.485140 2.160936 3.067663 2.509779 1.088413 7 C 2.867706 2.552020 2.763438 3.482877 1.532443 8 H 3.217879 2.768094 2.532801 3.724644 2.143770 9 C 2.827190 3.087364 3.382436 4.097935 2.538067 10 H 2.224902 2.734627 2.910727 3.764526 2.768866 11 H 2.987608 3.382257 3.963731 4.238389 2.728440 12 C 4.256034 4.503279 4.589828 5.551802 3.898430 13 H 4.981875 5.107649 5.274933 6.103849 4.210296 14 H 4.565814 4.696729 4.525865 5.777446 4.226106 15 H 4.659761 5.119756 5.248617 6.152914 4.692719 16 O 3.323579 2.365273 2.678756 2.543955 1.456636 17 O 4.349050 3.508504 3.954970 3.595953 2.303806 18 O 4.197750 3.791545 4.029660 4.572677 2.447614 19 O 4.575803 4.324467 4.861885 4.963328 2.884596 20 H 4.738019 4.326472 4.919884 4.780889 2.827385 6 7 8 9 10 6 H 0.000000 7 C 2.164017 0.000000 8 H 3.050543 1.094205 0.000000 9 C 2.808795 1.526157 2.156648 0.000000 10 H 3.166686 2.139621 2.464148 1.090110 0.000000 11 H 2.555190 2.142563 3.048439 1.090612 1.754774 12 C 4.203633 2.534651 2.796329 1.521826 2.148435 13 H 4.387194 2.804015 3.182796 2.162894 3.057219 14 H 4.763884 2.788240 2.606130 2.167406 2.511572 15 H 4.886133 3.477548 3.778706 2.159802 2.474447 16 O 2.046971 2.440255 2.663034 3.806431 4.102302 17 O 2.376921 3.046898 3.467636 4.395356 4.930147 18 O 2.754733 1.415843 1.954383 2.446390 3.359169 19 O 2.615049 2.323399 3.209395 2.864294 3.871375 20 H 2.456620 2.719565 3.554979 3.555306 4.461407 11 12 13 14 15 11 H 0.000000 12 C 2.154986 0.000000 13 H 2.502583 1.087400 0.000000 14 H 3.066603 1.090567 1.761132 0.000000 15 H 2.496609 1.088673 1.764385 1.762627 0.000000 16 O 4.069704 4.974311 5.127023 5.135292 5.893951 17 O 4.459414 5.439357 5.338631 5.720080 6.381848 18 O 2.792531 2.889580 2.599398 3.183004 3.912778 19 O 2.640754 3.385987 2.886951 4.035398 4.197537 20 H 3.315882 4.265162 3.827883 4.843353 5.104991 16 17 18 19 20 16 O 0.000000 17 O 1.299258 0.000000 18 O 2.805896 2.820425 0.000000 19 O 3.368686 2.991335 1.425293 0.000000 20 H 2.959168 2.272023 1.862301 0.967576 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 0.366207 2.650250 0.863479 2 6 0 1.093892 2.151251 0.228778 3 1 0 0.989872 2.534147 -0.785928 4 1 0 2.087718 2.399459 0.594271 5 6 0 0.885087 0.653007 0.268095 6 1 0 0.950037 0.271814 1.285502 7 6 0 -0.421874 0.192403 -0.386182 8 1 0 -0.422326 0.531539 -1.426504 9 6 0 -1.650601 0.741089 0.333769 10 1 0 -1.621086 1.829952 0.290798 11 1 0 -1.596308 0.459032 1.385877 12 6 0 -2.953549 0.242041 -0.273874 13 1 0 -3.022325 -0.841151 -0.207522 14 1 0 -3.026493 0.519095 -1.326137 15 1 0 -3.807543 0.672222 0.246558 16 8 0 2.014981 0.081889 -0.452288 17 8 0 2.307026 -1.126754 -0.075507 18 8 0 -0.472273 -1.213313 -0.547524 19 8 0 -0.482916 -1.844112 0.730537 20 1 0 0.449980 -2.086774 0.814343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2220879 1.2717511 0.9016400 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 512.5139401806 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 = 512.5013537094 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000358 0.002569 0.008383 Ang= -1.01 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) = -497.865342809 A.U. after 16 cycles NFock= 16 Conv=0.60D-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 -0.000228366 0.000099751 0.000300704 2 6 -0.000120783 -0.000176311 -0.000075178 3 1 -0.000053064 0.000265796 -0.000387992 4 1 0.000427972 -0.000006980 0.000004827 5 6 0.000622817 -0.001220879 0.000142735 6 1 -0.000142763 -0.000524560 0.000678244 7 6 0.000088289 0.000240883 0.000267899 8 1 -0.000048191 -0.000299773 -0.000386131 9 6 -0.000109076 -0.000139967 0.000179236 10 1 0.000080430 0.000311863 -0.000085352 11 1 -0.000049752 0.000022337 0.000555208 12 6 0.000200104 -0.000170261 0.000022954 13 1 -0.000177948 -0.000370538 -0.000038305 14 1 -0.000047551 0.000033965 -0.000405358 15 1 -0.000242895 0.000226107 0.000228995 16 8 -0.000638919 0.001109249 -0.001066151 17 8 -0.001442708 -0.000849313 0.001291150 18 8 0.000707963 -0.000406907 -0.000398017 19 8 0.001282262 0.001389235 -0.000398313 20 1 -0.000107820 0.000466305 -0.000431152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442708 RMS 0.000531015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733126 RMS 0.000956946 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 Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -7.14D-05 DEPred=-3.76D-04 R= 1.90D-01 Trust test= 1.90D-01 RLast= 1.56D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00317 0.00329 0.00453 0.00728 Eigenvalues --- 0.01286 0.03190 0.03515 0.03922 0.04103 Eigenvalues --- 0.04666 0.04798 0.05508 0.05521 0.05547 Eigenvalues --- 0.05619 0.05743 0.07531 0.07823 0.08263 Eigenvalues --- 0.12164 0.14592 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16029 0.16978 0.18560 Eigenvalues --- 0.19324 0.20497 0.21916 0.27827 0.28401 Eigenvalues --- 0.29166 0.29731 0.30106 0.32393 0.33743 Eigenvalues --- 0.33980 0.34016 0.34088 0.34146 0.34232 Eigenvalues --- 0.34335 0.34392 0.34440 0.34867 0.36662 Eigenvalues --- 0.41061 0.44223 0.51283 0.59237 RFO step: Lambda=-3.07269809D-04 EMin= 2.65167831D-03 Quartic linear search produced a step of -0.45715. Iteration 1 RMS(Cart)= 0.05131605 RMS(Int)= 0.00131819 Iteration 2 RMS(Cart)= 0.00152698 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00038 -0.00047 0.00135 0.00088 2.05484 R2 2.05890 0.00046 -0.00085 0.00215 0.00131 2.06020 R3 2.05527 0.00039 -0.00087 0.00208 0.00121 2.05649 R4 2.85960 0.00019 -0.00370 0.00696 0.00326 2.86286 R5 2.05680 0.00081 -0.00063 0.00216 0.00153 2.05833 R6 2.89590 -0.00137 -0.00538 0.00752 0.00214 2.89804 R7 2.75264 -0.00183 -0.00093 -0.00002 -0.00095 2.75169 R8 2.06775 0.00027 -0.00079 0.00180 0.00101 2.06876 R9 2.88402 0.00047 -0.00453 0.00882 0.00430 2.88832 R10 2.67555 -0.00133 -0.00227 0.00194 -0.00032 2.67523 R11 2.06001 0.00032 -0.00043 0.00122 0.00078 2.06079 R12 2.06096 0.00053 -0.00084 0.00225 0.00141 2.06237 R13 2.87583 0.00040 -0.00265 0.00543 0.00278 2.87861 R14 2.05489 0.00038 -0.00079 0.00192 0.00113 2.05602 R15 2.06087 0.00040 -0.00088 0.00213 0.00124 2.06212 R16 2.05729 0.00039 -0.00087 0.00208 0.00121 2.05851 R17 2.45524 0.00080 0.00010 0.00035 0.00045 2.45570 R18 2.69341 -0.00157 -0.00003 -0.00206 -0.00210 2.69132 R19 1.82845 -0.00025 -0.00128 0.00197 0.00069 1.82914 A1 1.89504 -0.00001 0.00066 -0.00107 -0.00041 1.89463 A2 1.88679 0.00011 0.00140 -0.00230 -0.00090 1.88589 A3 1.92516 -0.00009 -0.00172 0.00275 0.00103 1.92619 A4 1.89654 -0.00004 0.00098 -0.00197 -0.00099 1.89555 A5 1.93797 0.00019 -0.00042 0.00149 0.00107 1.93904 A6 1.92124 -0.00016 -0.00080 0.00092 0.00011 1.92135 A7 1.94208 -0.00021 0.00196 -0.00068 0.00128 1.94336 A8 1.98688 0.00104 -0.00133 0.00530 0.00398 1.99086 A9 1.84244 0.00126 -0.00117 0.00522 0.00406 1.84649 A10 1.92274 -0.00021 0.00057 -0.00305 -0.00249 1.92025 A11 1.85322 -0.00006 0.00107 -0.00382 -0.00277 1.85045 A12 1.90981 -0.00188 -0.00109 -0.00335 -0.00444 1.90537 A13 1.88927 0.00099 0.00386 -0.00113 0.00271 1.89198 A14 1.95754 0.00051 -0.00288 0.00596 0.00309 1.96064 A15 1.95782 -0.00290 -0.00391 -0.00437 -0.00826 1.94955 A16 1.91426 -0.00050 0.00290 -0.00169 0.00120 1.91545 A17 1.77150 -0.00009 0.00075 -0.00150 -0.00076 1.77074 A18 1.96281 0.00194 0.00005 0.00181 0.00190 1.96471 A19 1.89517 -0.00015 -0.00079 0.00045 -0.00034 1.89483 A20 1.89866 0.00017 -0.00023 0.00124 0.00101 1.89968 A21 1.96390 -0.00001 -0.00185 0.00339 0.00154 1.96545 A22 1.87026 -0.00003 0.00112 -0.00218 -0.00105 1.86921 A23 1.91239 0.00008 0.00133 -0.00237 -0.00104 1.91136 A24 1.92091 -0.00007 0.00053 -0.00077 -0.00025 1.92066 A25 1.93526 0.00026 -0.00061 0.00190 0.00129 1.93655 A26 1.93823 0.00005 -0.00027 0.00065 0.00037 1.93860 A27 1.92961 -0.00020 -0.00140 0.00188 0.00048 1.93009 A28 1.88358 -0.00013 0.00083 -0.00172 -0.00088 1.88270 A29 1.89107 -0.00003 0.00090 -0.00168 -0.00079 1.89029 A30 1.88431 0.00004 0.00066 -0.00124 -0.00058 1.88373 A31 1.97760 -0.00473 -0.00860 0.00956 0.00096 1.97856 A32 1.91505 -0.00345 -0.00943 0.00771 -0.00173 1.91332 A33 1.75327 -0.00102 -0.01042 0.01460 0.00418 1.75745 D1 -1.00162 0.00014 -0.00388 0.00839 0.00451 -0.99712 D2 1.18358 0.00050 -0.00256 0.00790 0.00534 1.18892 D3 -3.00464 -0.00039 -0.00544 0.01032 0.00489 -2.99975 D4 -3.10326 0.00008 -0.00330 0.00694 0.00364 -3.09962 D5 -0.91805 0.00044 -0.00198 0.00645 0.00447 -0.91358 D6 1.17691 -0.00045 -0.00486 0.00887 0.00401 1.18093 D7 1.07900 0.00011 -0.00373 0.00784 0.00411 1.08311 D8 -3.01898 0.00047 -0.00241 0.00735 0.00494 -3.01404 D9 -0.92401 -0.00042 -0.00529 0.00977 0.00448 -0.91953 D10 1.01536 0.00025 -0.01401 -0.05180 -0.06582 0.94954 D11 -1.09893 -0.00011 -0.01842 -0.05269 -0.07113 -1.17006 D12 2.95556 -0.00077 -0.01296 -0.05648 -0.06943 2.88613 D13 -3.07236 0.00060 -0.01195 -0.05110 -0.06305 -3.13542 D14 1.09653 0.00024 -0.01635 -0.05199 -0.06836 1.02817 D15 -1.13216 -0.00043 -0.01090 -0.05577 -0.06666 -1.19882 D16 -1.04118 -0.00070 -0.01096 -0.05945 -0.07040 -1.11158 D17 3.12771 -0.00106 -0.01537 -0.06033 -0.07571 3.05201 D18 0.89902 -0.00172 -0.00991 -0.06412 -0.07401 0.82502 D19 2.67815 0.00004 0.00455 0.00986 0.01441 2.69256 D20 0.61468 -0.00029 0.00236 0.00994 0.01231 0.62700 D21 -1.46011 0.00099 0.00166 0.01747 0.01911 -1.44100 D22 1.06320 0.00109 -0.00436 0.00950 0.00514 1.06834 D23 -0.96668 0.00111 -0.00514 0.01117 0.00603 -0.96065 D24 -3.09994 0.00109 -0.00443 0.00902 0.00460 -3.09534 D25 -1.03664 -0.00015 -0.00932 0.00819 -0.00113 -1.03778 D26 -3.06652 -0.00013 -0.01010 0.00985 -0.00025 -3.06677 D27 1.08340 -0.00015 -0.00938 0.00771 -0.00168 1.08173 D28 -2.99395 -0.00082 -0.01199 0.01001 -0.00198 -2.99593 D29 1.25936 -0.00080 -0.01277 0.01168 -0.00109 1.25827 D30 -0.87390 -0.00083 -0.01205 0.00953 -0.00252 -0.87642 D31 1.13138 -0.00125 -0.01897 -0.00416 -0.02313 1.10825 D32 -3.13876 -0.00136 -0.01573 -0.00812 -0.02385 3.12058 D33 -1.09451 -0.00115 -0.01189 -0.01015 -0.02204 -1.11655 D34 1.06922 0.00014 -0.00188 0.00476 0.00288 1.07210 D35 -1.02488 0.00009 -0.00234 0.00524 0.00290 -1.02198 D36 -3.11615 0.00014 -0.00207 0.00514 0.00306 -3.11309 D37 -3.10376 0.00000 -0.00319 0.00594 0.00275 -3.10101 D38 1.08533 -0.00005 -0.00365 0.00641 0.00276 1.08809 D39 -1.00594 0.00000 -0.00338 0.00631 0.00293 -1.00301 D40 -1.05143 -0.00002 -0.00070 0.00141 0.00071 -1.05072 D41 3.13766 -0.00007 -0.00116 0.00188 0.00072 3.13838 D42 1.04639 -0.00002 -0.00089 0.00178 0.00089 1.04728 D43 -1.72651 0.00036 0.03443 0.07145 0.10588 -1.62064 Item Value Threshold Converged? Maximum Force 0.004733 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.175521 0.001800 NO RMS Displacement 0.051170 0.001200 NO Predicted change in Energy=-2.264547D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.363802 2.695986 0.825237 2 6 0 1.090216 2.175863 0.205418 3 1 0 0.998781 2.541843 -0.817451 4 1 0 2.084541 2.420203 0.574055 5 6 0 0.864089 0.679327 0.271429 6 1 0 0.912785 0.315843 1.297056 7 6 0 -0.439324 0.214017 -0.389219 8 1 0 -0.457834 0.587611 -1.418074 9 6 0 -1.677761 0.704167 0.360532 10 1 0 -1.677858 1.794679 0.355277 11 1 0 -1.606815 0.388330 1.402778 12 6 0 -2.974648 0.192282 -0.253053 13 1 0 -3.017241 -0.894450 -0.222456 14 1 0 -3.064372 0.501695 -1.295638 15 1 0 -3.835120 0.583779 0.288172 16 8 0 1.993526 0.076792 -0.422576 17 8 0 2.253789 -1.134022 -0.029017 18 8 0 -0.449440 -1.186099 -0.598258 19 8 0 -0.399597 -1.857480 0.656757 20 1 0 0.554912 -1.985084 0.754420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087373 0.000000 3 H 1.767874 1.090212 0.000000 4 H 1.760707 1.088246 1.769169 0.000000 5 C 2.150326 1.514962 2.161658 2.147495 0.000000 6 H 2.487786 2.163985 3.071419 2.514772 1.089222 7 C 2.877514 2.557718 2.769531 3.487843 1.533576 8 H 3.186342 2.748587 2.510279 3.713576 2.147164 9 C 2.889857 3.138733 3.453777 4.140687 2.543533 10 H 2.280700 2.798212 3.016279 3.820313 2.777145 11 H 3.089039 3.450061 4.044276 4.294345 2.733130 12 C 4.310046 4.546197 4.650497 5.589556 3.904894 13 H 5.041859 5.145979 5.318887 6.135922 4.217277 14 H 4.589706 4.724045 4.571660 5.804113 4.233209 15 H 4.730835 5.176920 5.331323 6.204560 4.700210 16 O 3.327643 2.369903 2.687363 2.548163 1.456131 17 O 4.355543 3.516276 3.963415 3.608997 2.304293 18 O 4.214058 3.784075 4.005365 4.560789 2.441624 19 O 4.620088 4.323321 4.845905 4.947359 2.860205 20 H 4.685505 4.231008 4.812574 4.666782 2.725428 6 7 8 9 10 6 H 0.000000 7 C 2.163814 0.000000 8 H 3.053586 1.094741 0.000000 9 C 2.781870 1.528431 2.159919 0.000000 10 H 3.128151 2.141666 2.467843 1.090524 0.000000 11 H 2.522858 2.145851 3.052389 1.091359 1.755027 12 C 4.186913 2.539071 2.801413 1.523295 2.149280 13 H 4.383928 2.811079 3.190074 2.165562 3.059271 14 H 4.751250 2.791994 2.610826 2.169466 2.513911 15 H 4.861299 3.482386 3.783827 2.161926 2.474785 16 O 2.045062 2.436945 2.694646 3.805943 4.127377 17 O 2.378838 3.033119 3.499485 4.357496 4.917602 18 O 2.775554 1.415671 1.954026 2.449726 3.362035 19 O 2.618331 2.320936 3.207302 2.878105 3.881121 20 H 2.390981 2.670667 3.516269 3.517392 4.408081 11 12 13 14 15 11 H 0.000000 12 C 2.156659 0.000000 13 H 2.505237 1.087997 0.000000 14 H 3.069002 1.091225 1.761579 0.000000 15 H 2.499178 1.089314 1.764887 1.763305 0.000000 16 O 4.048633 4.972407 5.107949 5.150253 5.893666 17 O 4.389972 5.398688 5.280016 5.706376 6.334529 18 O 2.796872 2.897547 2.611492 3.189492 3.921869 19 O 2.656612 3.414699 2.924466 4.059382 4.230652 20 H 3.275138 4.267754 3.860577 4.846238 5.107722 16 17 18 19 20 16 O 0.000000 17 O 1.299499 0.000000 18 O 2.755692 2.763004 0.000000 19 O 3.260890 2.834455 1.424183 0.000000 20 H 2.776015 2.055300 1.864628 0.967941 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 0.386527 2.703447 0.798335 2 6 0 1.106846 2.173526 0.179705 3 1 0 1.011126 2.529379 -0.846340 4 1 0 2.104451 2.416932 0.540006 5 6 0 0.874105 0.678839 0.262485 6 1 0 0.927115 0.325712 1.291511 7 6 0 -0.435327 0.212936 -0.385724 8 1 0 -0.458125 0.575995 -1.418259 9 6 0 -1.667034 0.716653 0.366118 10 1 0 -1.662054 1.807041 0.349601 11 1 0 -1.591453 0.411237 1.411141 12 6 0 -2.969883 0.204632 -0.234588 13 1 0 -3.017385 -0.881513 -0.192521 14 1 0 -3.064273 0.503710 -1.279774 15 1 0 -3.825321 0.605761 0.307562 16 8 0 1.996615 0.063836 -0.431820 17 8 0 2.253510 -1.144081 -0.027297 18 8 0 -0.453227 -1.189196 -0.580227 19 8 0 -0.399165 -1.847841 0.681344 20 1 0 0.555293 -1.978958 0.774763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2272100 1.2881231 0.9066038 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.9024393120 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8899279269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000399 -0.002869 -0.003569 Ang= 0.53 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) = -497.865401255 A.U. after 16 cycles NFock= 16 Conv=0.72D-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 -0.000485303 -0.000287219 0.000125791 2 6 0.000025153 -0.000934075 -0.000477772 3 1 -0.000014428 -0.000131235 0.000064385 4 1 0.000024525 -0.000104149 0.000036272 5 6 -0.000240682 -0.000686777 0.000864388 6 1 -0.000105446 0.000159261 0.000398166 7 6 -0.001181975 -0.000470285 -0.000528681 8 1 -0.000075851 -0.000120575 0.000054695 9 6 0.000652550 -0.000249357 0.000227280 10 1 0.000403136 0.000475867 0.000006370 11 1 -0.000000637 -0.000078370 -0.000084637 12 6 0.000496843 -0.000135549 -0.000205425 13 1 0.000111061 0.000016904 0.000039650 14 1 0.000034866 -0.000015168 0.000003152 15 1 0.000189273 0.000151817 0.000114455 16 8 0.000951772 0.001374573 -0.001026191 17 8 -0.000108313 0.000554301 0.000413454 18 8 0.000820109 -0.000392971 0.000377938 19 8 -0.002674802 0.001163596 0.000841566 20 1 0.001178147 -0.000290589 -0.001244857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674802 RMS 0.000629106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197800 RMS 0.000692298 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 3 2 4 5 6 DE= -5.84D-05 DEPred=-2.26D-04 R= 2.58D-01 Trust test= 2.58D-01 RLast= 2.40D-01 DXMaxT set to 2.52D-01 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00273 0.00327 0.00414 0.00464 0.00768 Eigenvalues --- 0.01540 0.03100 0.03493 0.03870 0.04076 Eigenvalues --- 0.04630 0.04805 0.05468 0.05504 0.05541 Eigenvalues --- 0.05627 0.05736 0.07578 0.08104 0.08309 Eigenvalues --- 0.12166 0.14793 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16025 0.16122 0.17188 0.18715 Eigenvalues --- 0.19919 0.21890 0.23486 0.25796 0.28002 Eigenvalues --- 0.29027 0.29597 0.31080 0.31704 0.33750 Eigenvalues --- 0.33984 0.34072 0.34098 0.34148 0.34248 Eigenvalues --- 0.34345 0.34403 0.34456 0.35128 0.36897 Eigenvalues --- 0.40893 0.45374 0.51843 0.58941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.02635035D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49475 0.50525 Iteration 1 RMS(Cart)= 0.03067495 RMS(Int)= 0.00063492 Iteration 2 RMS(Cart)= 0.00067860 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05484 0.00026 -0.00044 0.00077 0.00033 2.05517 R2 2.06020 -0.00010 -0.00066 0.00052 -0.00014 2.06006 R3 2.05649 0.00001 -0.00061 0.00057 -0.00005 2.05644 R4 2.86286 -0.00150 -0.00165 -0.00097 -0.00262 2.86024 R5 2.05833 0.00032 -0.00077 0.00110 0.00033 2.05866 R6 2.89804 0.00020 -0.00108 -0.00092 -0.00201 2.89603 R7 2.75169 0.00015 0.00048 -0.00059 -0.00011 2.75158 R8 2.06876 -0.00009 -0.00051 0.00033 -0.00018 2.06858 R9 2.88832 -0.00143 -0.00217 -0.00068 -0.00285 2.88547 R10 2.67523 -0.00047 0.00016 -0.00117 -0.00100 2.67423 R11 2.06079 0.00048 -0.00040 0.00092 0.00052 2.06132 R12 2.06237 -0.00006 -0.00071 0.00063 -0.00008 2.06229 R13 2.87861 -0.00069 -0.00140 0.00007 -0.00133 2.87728 R14 2.05602 -0.00002 -0.00057 0.00051 -0.00006 2.05596 R15 2.06212 -0.00001 -0.00063 0.00057 -0.00006 2.06205 R16 2.05851 -0.00004 -0.00061 0.00054 -0.00007 2.05844 R17 2.45570 -0.00041 -0.00023 0.00102 0.00079 2.45648 R18 2.69132 -0.00082 0.00106 -0.00083 0.00023 2.69154 R19 1.82914 0.00107 -0.00035 0.00072 0.00037 1.82951 A1 1.89463 0.00026 0.00021 0.00028 0.00049 1.89512 A2 1.88589 0.00035 0.00046 0.00081 0.00126 1.88715 A3 1.92619 -0.00067 -0.00052 -0.00151 -0.00203 1.92416 A4 1.89555 0.00011 0.00050 0.00023 0.00073 1.89628 A5 1.93904 -0.00002 -0.00054 0.00048 -0.00006 1.93898 A6 1.92135 0.00000 -0.00006 -0.00024 -0.00030 1.92105 A7 1.94336 0.00042 -0.00065 0.00060 -0.00005 1.94332 A8 1.99086 -0.00164 -0.00201 -0.00133 -0.00334 1.98751 A9 1.84649 -0.00094 -0.00205 -0.00019 -0.00224 1.84426 A10 1.92025 0.00032 0.00126 -0.00009 0.00117 1.92142 A11 1.85045 0.00005 0.00140 0.00122 0.00262 1.85307 A12 1.90537 0.00191 0.00225 -0.00003 0.00221 1.90758 A13 1.89198 0.00023 -0.00137 0.00352 0.00216 1.89414 A14 1.96064 -0.00220 -0.00156 -0.00289 -0.00445 1.95619 A15 1.94955 0.00216 0.00418 -0.00319 0.00098 1.95053 A16 1.91545 0.00066 -0.00060 0.00175 0.00115 1.91660 A17 1.77074 -0.00032 0.00038 0.00051 0.00089 1.77163 A18 1.96471 -0.00030 -0.00096 0.00097 0.00000 1.96472 A19 1.89483 -0.00014 0.00017 -0.00137 -0.00120 1.89363 A20 1.89968 0.00018 -0.00051 0.00083 0.00032 1.89999 A21 1.96545 -0.00048 -0.00078 -0.00062 -0.00140 1.96405 A22 1.86921 -0.00006 0.00053 -0.00001 0.00053 1.86973 A23 1.91136 0.00039 0.00052 0.00081 0.00133 1.91269 A24 1.92066 0.00012 0.00012 0.00036 0.00048 1.92114 A25 1.93655 -0.00010 -0.00065 0.00043 -0.00022 1.93633 A26 1.93860 0.00005 -0.00019 0.00031 0.00012 1.93872 A27 1.93009 -0.00035 -0.00024 -0.00119 -0.00144 1.92865 A28 1.88270 0.00005 0.00045 0.00004 0.00048 1.88318 A29 1.89029 0.00022 0.00040 0.00029 0.00069 1.89098 A30 1.88373 0.00014 0.00029 0.00015 0.00044 1.88417 A31 1.97856 -0.00093 -0.00048 -0.00582 -0.00630 1.97225 A32 1.91332 -0.00112 0.00087 -0.00705 -0.00617 1.90714 A33 1.75745 -0.00208 -0.00211 -0.00664 -0.00875 1.74870 D1 -0.99712 -0.00001 -0.00228 0.00233 0.00005 -0.99707 D2 1.18892 -0.00053 -0.00270 0.00164 -0.00106 1.18786 D3 -2.99975 0.00025 -0.00247 0.00069 -0.00177 -3.00153 D4 -3.09962 0.00013 -0.00184 0.00267 0.00083 -3.09880 D5 -0.91358 -0.00039 -0.00226 0.00198 -0.00028 -0.91386 D6 1.18093 0.00039 -0.00203 0.00103 -0.00099 1.17993 D7 1.08311 0.00001 -0.00208 0.00223 0.00015 1.08326 D8 -3.01404 -0.00051 -0.00250 0.00154 -0.00096 -3.01499 D9 -0.91953 0.00027 -0.00226 0.00060 -0.00167 -0.92120 D10 0.94954 -0.00022 0.03326 0.01065 0.04391 0.99344 D11 -1.17006 0.00020 0.03594 0.00790 0.04384 -1.12622 D12 2.88613 0.00063 0.03508 0.01158 0.04666 2.93279 D13 -3.13542 -0.00066 0.03186 0.01035 0.04221 -3.09321 D14 1.02817 -0.00024 0.03454 0.00760 0.04214 1.07031 D15 -1.19882 0.00019 0.03368 0.01128 0.04496 -1.15386 D16 -1.11158 0.00068 0.03557 0.01175 0.04732 -1.06426 D17 3.05201 0.00110 0.03825 0.00900 0.04725 3.09926 D18 0.82502 0.00153 0.03739 0.01268 0.05007 0.87509 D19 2.69256 0.00019 -0.00728 -0.00278 -0.01006 2.68250 D20 0.62700 0.00013 -0.00622 -0.00396 -0.01018 0.61681 D21 -1.44100 -0.00126 -0.00966 -0.00451 -0.01417 -1.45516 D22 1.06834 -0.00062 -0.00260 0.00602 0.00342 1.07177 D23 -0.96065 -0.00058 -0.00305 0.00633 0.00328 -0.95737 D24 -3.09534 -0.00053 -0.00232 0.00570 0.00337 -3.09196 D25 -1.03778 0.00009 0.00057 0.00226 0.00284 -1.03494 D26 -3.06677 0.00013 0.00012 0.00257 0.00269 -3.06407 D27 1.08173 0.00017 0.00085 0.00194 0.00279 1.08452 D28 -2.99593 0.00025 0.00100 0.00007 0.00107 -2.99486 D29 1.25827 0.00029 0.00055 0.00037 0.00093 1.25919 D30 -0.87642 0.00034 0.00127 -0.00026 0.00102 -0.87540 D31 1.10825 -0.00036 0.01169 -0.01373 -0.00204 1.10621 D32 3.12058 0.00063 0.01205 -0.01072 0.00133 3.12191 D33 -1.11655 0.00108 0.01114 -0.00796 0.00319 -1.11337 D34 1.07210 0.00011 -0.00146 0.00505 0.00360 1.07570 D35 -1.02198 0.00007 -0.00146 0.00452 0.00305 -1.01893 D36 -3.11309 0.00008 -0.00155 0.00492 0.00337 -3.10972 D37 -3.10101 -0.00012 -0.00139 0.00347 0.00208 -3.09893 D38 1.08809 -0.00016 -0.00140 0.00293 0.00154 1.08963 D39 -1.00301 -0.00014 -0.00148 0.00334 0.00185 -1.00116 D40 -1.05072 0.00012 -0.00036 0.00416 0.00380 -1.04692 D41 3.13838 0.00008 -0.00036 0.00362 0.00326 -3.14154 D42 1.04728 0.00009 -0.00045 0.00402 0.00357 1.05085 D43 -1.62064 -0.00136 -0.05349 -0.02027 -0.07376 -1.69440 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.087307 0.001800 NO RMS Displacement 0.030804 0.001200 NO Predicted change in Energy=-1.734616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.340637 2.666169 0.859432 2 6 0 1.070294 2.170560 0.223245 3 1 0 0.963067 2.553383 -0.791818 4 1 0 2.064127 2.423446 0.587348 5 6 0 0.868165 0.671100 0.264145 6 1 0 0.931836 0.290069 1.282745 7 6 0 -0.434868 0.202698 -0.392595 8 1 0 -0.449443 0.557215 -1.428142 9 6 0 -1.667667 0.716235 0.347664 10 1 0 -1.658943 1.806640 0.319575 11 1 0 -1.598048 0.421172 1.396025 12 6 0 -2.967195 0.200429 -0.255212 13 1 0 -3.017995 -0.884909 -0.199277 14 1 0 -3.053751 0.486561 -1.304658 15 1 0 -3.824213 0.611624 0.276731 16 8 0 2.000232 0.101990 -0.453272 17 8 0 2.287083 -1.107285 -0.072285 18 8 0 -0.455788 -1.200573 -0.574292 19 8 0 -0.413972 -1.839956 0.697745 20 1 0 0.532875 -2.031285 0.762286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087549 0.000000 3 H 1.768267 1.090139 0.000000 4 H 1.761636 1.088222 1.769553 0.000000 5 C 2.147779 1.513576 2.160337 2.146044 0.000000 6 H 2.484866 2.162859 3.070404 2.513356 1.089396 7 C 2.870134 2.552891 2.763933 3.483818 1.532515 8 H 3.210126 2.763976 2.526812 3.723312 2.147766 9 C 2.845599 3.102737 3.405040 4.110755 2.537609 10 H 2.242444 2.755078 2.944105 3.783306 2.771065 11 H 3.014373 3.399386 3.986514 4.251422 2.725036 12 C 4.273646 4.517926 4.612082 5.564702 3.898878 13 H 5.001142 5.121379 5.293563 6.114896 4.211669 14 H 4.577755 4.709362 4.546381 5.789981 4.228075 15 H 4.680456 5.137055 5.275440 6.168608 4.692771 16 O 3.324524 2.366737 2.683217 2.544824 1.456073 17 O 4.346919 3.508872 3.958692 3.598734 2.299819 18 O 4.200185 3.785437 4.019037 4.564307 2.441104 19 O 4.571733 4.302608 4.839057 4.932521 2.852593 20 H 4.702389 4.270233 4.859989 4.713806 2.768293 6 7 8 9 10 6 H 0.000000 7 C 2.163857 0.000000 8 H 3.054212 1.094648 0.000000 9 C 2.795248 1.526925 2.159363 0.000000 10 H 3.152748 2.139668 2.465455 1.090802 0.000000 11 H 2.535810 2.144733 3.051839 1.091316 1.755556 12 C 4.192349 2.536052 2.800381 1.522593 2.149841 13 H 4.379283 2.809414 3.191753 2.164762 3.059521 14 H 4.755856 2.787649 2.608191 2.168905 2.515200 15 H 4.871905 3.478919 3.781352 2.160246 2.473518 16 O 2.047095 2.437937 2.675539 3.804245 4.110072 17 O 2.371793 3.037708 3.478144 4.375115 4.920939 18 O 2.756103 1.415140 1.954205 2.448021 3.360047 19 O 2.586587 2.315537 3.204229 2.868523 3.871774 20 H 2.412205 2.694616 3.530334 3.544455 4.441816 11 12 13 14 15 11 H 0.000000 12 C 2.156357 0.000000 13 H 2.503415 1.087965 0.000000 14 H 3.068719 1.091192 1.761839 0.000000 15 H 2.498980 1.089277 1.765271 1.763532 0.000000 16 O 4.058251 4.972348 5.120653 5.139601 5.892095 17 O 4.425648 5.417657 5.311254 5.708204 6.358018 18 O 2.795884 2.893403 2.608674 3.182650 3.918492 19 O 2.646192 3.404445 2.915081 4.048547 4.221047 20 H 3.310136 4.273913 3.853239 4.845172 5.119076 16 17 18 19 20 16 O 0.000000 17 O 1.299916 0.000000 18 O 2.782688 2.789992 0.000000 19 O 3.305204 2.902662 1.424303 0.000000 20 H 2.860347 2.151170 1.858489 0.968137 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 0.357334 2.667617 0.840998 2 6 0 1.084783 2.162540 0.209747 3 1 0 0.980393 2.537056 -0.808705 4 1 0 2.079693 2.413231 0.572426 5 6 0 0.874525 0.664607 0.263574 6 1 0 0.935368 0.292149 1.285512 7 6 0 -0.430522 0.197524 -0.390097 8 1 0 -0.442400 0.543057 -1.428711 9 6 0 -1.661088 0.724152 0.344661 10 1 0 -1.646452 1.814207 0.307060 11 1 0 -1.593856 0.437885 1.395613 12 6 0 -2.962928 0.210119 -0.254732 13 1 0 -3.019632 -0.874400 -0.189365 14 1 0 -3.047144 0.487536 -1.306705 15 1 0 -3.818113 0.630562 0.272913 16 8 0 2.004043 0.083153 -0.447939 17 8 0 2.284069 -1.124279 -0.056179 18 8 0 -0.458886 -1.207147 -0.559554 19 8 0 -0.421485 -1.835612 0.718050 20 1 0 0.524264 -2.031476 0.785019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2320795 1.2810301 0.9067276 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.6018617606 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.5893085623 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000569 0.001050 -0.000744 Ang= 0.16 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) = -497.865545549 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 -0.000014262 -0.000042610 0.000041833 2 6 -0.000039655 -0.000074438 -0.000049450 3 1 -0.000014799 0.000029879 0.000008576 4 1 0.000022331 -0.000015227 -0.000027567 5 6 0.000284756 0.000026872 0.000035353 6 1 -0.000121270 0.000020825 -0.000046060 7 6 -0.000040230 -0.000001696 -0.000123300 8 1 0.000008737 0.000060641 0.000073833 9 6 0.000004722 -0.000026912 0.000019096 10 1 0.000033184 0.000023047 -0.000048102 11 1 -0.000024108 0.000015099 0.000009413 12 6 0.000118566 -0.000022175 0.000027630 13 1 0.000001015 0.000000683 -0.000009905 14 1 0.000017883 -0.000025904 -0.000000977 15 1 0.000023546 0.000038254 0.000019293 16 8 -0.000231303 0.000224184 -0.000071875 17 8 -0.000277528 -0.000195268 0.000169569 18 8 0.000048244 -0.000048563 0.000136091 19 8 0.000209752 -0.000041368 -0.000154133 20 1 -0.000009580 0.000054676 -0.000009317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284756 RMS 0.000092716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772960 RMS 0.000150361 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 3 2 4 5 6 7 DE= -1.44D-04 DEPred=-1.73D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.2426D-01 4.7291D-01 Trust test= 8.32D-01 RLast= 1.58D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 -1 1 0 Eigenvalues --- 0.00264 0.00326 0.00415 0.00470 0.00787 Eigenvalues --- 0.01663 0.03338 0.03504 0.03882 0.04219 Eigenvalues --- 0.04638 0.04807 0.05506 0.05550 0.05587 Eigenvalues --- 0.05659 0.05747 0.07554 0.08129 0.08302 Eigenvalues --- 0.12137 0.15614 0.15993 0.16000 0.16001 Eigenvalues --- 0.16004 0.16023 0.16093 0.17269 0.18696 Eigenvalues --- 0.19944 0.21915 0.23671 0.27463 0.28144 Eigenvalues --- 0.29132 0.29681 0.31415 0.32363 0.33756 Eigenvalues --- 0.33986 0.34055 0.34086 0.34145 0.34250 Eigenvalues --- 0.34349 0.34398 0.34457 0.35033 0.37017 Eigenvalues --- 0.39278 0.44051 0.51967 0.59181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.18007924D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04345 0.06188 -0.10533 Iteration 1 RMS(Cart)= 0.00458083 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00002 0.00011 0.00003 0.00013 2.05530 R2 2.06006 0.00000 0.00013 -0.00011 0.00002 2.06009 R3 2.05644 0.00001 0.00013 -0.00005 0.00007 2.05651 R4 2.86024 -0.00011 0.00023 -0.00074 -0.00051 2.85974 R5 2.05866 -0.00006 0.00018 -0.00030 -0.00013 2.05853 R6 2.89603 -0.00031 0.00014 -0.00050 -0.00036 2.89567 R7 2.75158 -0.00046 -0.00011 -0.00071 -0.00081 2.75077 R8 2.06858 -0.00005 0.00010 -0.00023 -0.00013 2.06845 R9 2.88547 -0.00014 0.00033 -0.00095 -0.00062 2.88485 R10 2.67423 0.00003 -0.00008 0.00029 0.00021 2.67443 R11 2.06132 0.00002 0.00011 0.00012 0.00023 2.06155 R12 2.06229 0.00000 0.00015 -0.00011 0.00003 2.06232 R13 2.87728 -0.00015 0.00023 -0.00077 -0.00054 2.87674 R14 2.05596 0.00000 0.00012 -0.00008 0.00003 2.05599 R15 2.06205 -0.00001 0.00013 -0.00011 0.00002 2.06208 R16 2.05844 0.00000 0.00012 -0.00007 0.00005 2.05849 R17 2.45648 0.00017 0.00008 0.00014 0.00023 2.45671 R18 2.69154 -0.00015 -0.00021 -0.00015 -0.00036 2.69118 R19 1.82951 -0.00002 0.00009 0.00017 0.00026 1.82977 A1 1.89512 0.00001 -0.00002 0.00012 0.00009 1.89521 A2 1.88715 0.00004 -0.00004 0.00025 0.00021 1.88736 A3 1.92416 -0.00008 0.00002 -0.00090 -0.00088 1.92328 A4 1.89628 -0.00001 -0.00007 0.00015 0.00008 1.89636 A5 1.93898 0.00006 0.00011 0.00034 0.00045 1.93943 A6 1.92105 -0.00002 0.00000 0.00006 0.00006 1.92111 A7 1.94332 -0.00006 0.00013 -0.00007 0.00007 1.94338 A8 1.98751 0.00020 0.00027 -0.00033 -0.00006 1.98746 A9 1.84426 0.00030 0.00033 0.00081 0.00114 1.84539 A10 1.92142 -0.00006 -0.00021 -0.00072 -0.00093 1.92049 A11 1.85307 0.00002 -0.00018 0.00093 0.00075 1.85382 A12 1.90758 -0.00041 -0.00037 -0.00047 -0.00084 1.90674 A13 1.89414 0.00013 0.00038 -0.00036 0.00002 1.89416 A14 1.95619 -0.00003 0.00013 -0.00136 -0.00122 1.95497 A15 1.95053 -0.00034 -0.00083 0.00069 -0.00013 1.95039 A16 1.91660 -0.00007 0.00018 -0.00047 -0.00030 1.91630 A17 1.77163 -0.00001 -0.00004 0.00084 0.00080 1.77243 A18 1.96472 0.00033 0.00020 0.00081 0.00101 1.96572 A19 1.89363 -0.00003 -0.00009 -0.00060 -0.00069 1.89294 A20 1.89999 0.00007 0.00012 0.00049 0.00061 1.90060 A21 1.96405 -0.00008 0.00010 -0.00064 -0.00054 1.96351 A22 1.86973 0.00000 -0.00009 0.00031 0.00023 1.86996 A23 1.91269 0.00006 -0.00005 0.00045 0.00040 1.91309 A24 1.92114 -0.00001 0.00000 0.00003 0.00003 1.92117 A25 1.93633 0.00002 0.00013 -0.00009 0.00003 1.93636 A26 1.93872 0.00000 0.00004 0.00000 0.00004 1.93876 A27 1.92865 -0.00006 -0.00001 -0.00040 -0.00041 1.92824 A28 1.88318 -0.00001 -0.00007 -0.00004 -0.00012 1.88306 A29 1.89098 0.00003 -0.00005 0.00033 0.00028 1.89126 A30 1.88417 0.00003 -0.00004 0.00023 0.00019 1.88436 A31 1.97225 -0.00077 -0.00017 -0.00124 -0.00141 1.97084 A32 1.90714 0.00014 -0.00045 0.00136 0.00091 1.90805 A33 1.74870 -0.00005 0.00006 -0.00071 -0.00065 1.74805 D1 -0.99707 0.00007 0.00048 0.00316 0.00364 -0.99343 D2 1.18786 0.00010 0.00052 0.00188 0.00239 1.19026 D3 -3.00153 -0.00010 0.00044 0.00165 0.00208 -2.99944 D4 -3.09880 0.00006 0.00042 0.00339 0.00381 -3.09499 D5 -0.91386 0.00010 0.00046 0.00211 0.00257 -0.91130 D6 1.17993 -0.00010 0.00038 0.00188 0.00226 1.18219 D7 1.08326 0.00005 0.00044 0.00294 0.00338 1.08664 D8 -3.01499 0.00008 0.00048 0.00166 0.00214 -3.01285 D9 -0.92120 -0.00011 0.00040 0.00143 0.00183 -0.91937 D10 0.99344 0.00002 -0.00503 0.00040 -0.00463 0.98882 D11 -1.12622 0.00004 -0.00559 0.00211 -0.00348 -1.12970 D12 2.93279 -0.00010 -0.00529 0.00155 -0.00373 2.92906 D13 -3.09321 0.00005 -0.00481 -0.00053 -0.00534 -3.09854 D14 1.07031 0.00007 -0.00537 0.00118 -0.00419 1.06612 D15 -1.15386 -0.00007 -0.00507 0.00063 -0.00444 -1.15830 D16 -1.06426 -0.00020 -0.00536 -0.00009 -0.00545 -1.06971 D17 3.09926 -0.00018 -0.00592 0.00162 -0.00430 3.09496 D18 0.87509 -0.00032 -0.00562 0.00107 -0.00455 0.87053 D19 2.68250 0.00006 0.00108 0.00681 0.00789 2.69039 D20 0.61681 -0.00003 0.00085 0.00606 0.00691 0.62373 D21 -1.45516 0.00025 0.00140 0.00663 0.00803 -1.44713 D22 1.07177 0.00013 0.00069 0.00357 0.00427 1.07603 D23 -0.95737 0.00011 0.00078 0.00327 0.00405 -0.95332 D24 -3.09196 0.00013 0.00063 0.00331 0.00394 -3.08802 D25 -1.03494 0.00003 0.00000 0.00525 0.00525 -1.02969 D26 -3.06407 0.00002 0.00009 0.00494 0.00503 -3.05904 D27 1.08452 0.00003 -0.00006 0.00499 0.00493 1.08945 D28 -2.99486 -0.00009 -0.00016 0.00406 0.00390 -2.99096 D29 1.25919 -0.00011 -0.00007 0.00375 0.00368 1.26287 D30 -0.87540 -0.00009 -0.00022 0.00380 0.00357 -0.87183 D31 1.10621 -0.00020 -0.00253 -0.00050 -0.00302 1.10319 D32 3.12191 -0.00020 -0.00245 -0.00017 -0.00263 3.11929 D33 -1.11337 -0.00015 -0.00218 0.00011 -0.00207 -1.11544 D34 1.07570 0.00003 0.00046 0.00267 0.00313 1.07883 D35 -1.01893 0.00004 0.00044 0.00279 0.00323 -1.01570 D36 -3.10972 0.00004 0.00047 0.00276 0.00323 -3.10648 D37 -3.09893 -0.00002 0.00038 0.00179 0.00217 -3.09675 D38 1.08963 -0.00002 0.00036 0.00191 0.00227 1.09190 D39 -1.00116 -0.00001 0.00039 0.00189 0.00228 -0.99888 D40 -1.04692 0.00000 0.00024 0.00246 0.00270 -1.04421 D41 -3.14154 0.00001 0.00022 0.00258 0.00280 -3.13874 D42 1.05085 0.00001 0.00025 0.00256 0.00281 1.05366 D43 -1.69440 0.00008 0.00795 0.00030 0.00824 -1.68616 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.022808 0.001800 NO RMS Displacement 0.004579 0.001200 NO Predicted change in Energy=-5.638025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.341843 2.666994 0.859400 2 6 0 1.071162 2.170646 0.223279 3 1 0 0.964217 2.553177 -0.791937 4 1 0 2.065317 2.422614 0.587254 5 6 0 0.867058 0.671762 0.265563 6 1 0 0.926719 0.292034 1.284819 7 6 0 -0.434967 0.204359 -0.393434 8 1 0 -0.448951 0.561662 -1.427959 9 6 0 -1.667348 0.717152 0.347365 10 1 0 -1.659684 1.807626 0.317024 11 1 0 -1.596631 0.424069 1.396224 12 6 0 -2.966196 0.198382 -0.253709 13 1 0 -3.016545 -0.886759 -0.193372 14 1 0 -3.052536 0.480082 -1.304384 15 1 0 -3.823324 0.611667 0.276490 16 8 0 1.998837 0.098993 -0.448519 17 8 0 2.275013 -1.113720 -0.070173 18 8 0 -0.455133 -1.198679 -0.577856 19 8 0 -0.410446 -1.841585 0.692091 20 1 0 0.538028 -2.025193 0.757225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087620 0.000000 3 H 1.768394 1.090151 0.000000 4 H 1.761860 1.088260 1.769643 0.000000 5 C 2.146962 1.513308 2.160433 2.145878 0.000000 6 H 2.482638 2.162617 3.070356 2.514433 1.089328 7 C 2.870122 2.552459 2.762873 3.483365 1.532323 8 H 3.207771 2.761551 2.523431 3.720991 2.147561 9 C 2.846210 3.102818 3.405015 4.110831 2.536132 10 H 2.244726 2.756464 2.944571 3.785085 2.770788 11 H 3.012735 3.397566 3.984858 4.249527 2.722042 12 C 4.275065 4.518584 4.613338 5.565119 3.897123 13 H 5.001626 5.121589 5.295083 6.114463 4.209749 14 H 4.581087 4.711332 4.549135 5.791731 4.226664 15 H 4.681108 5.137046 5.275561 6.168647 4.690780 16 O 3.324291 2.367201 2.685404 2.544889 1.455644 17 O 4.346843 3.510332 3.960462 3.603032 2.298478 18 O 4.200512 3.784672 4.017064 4.563323 2.440921 19 O 4.573971 4.302667 4.837971 4.931915 2.851465 20 H 4.697398 4.263144 4.852114 4.705793 2.761079 6 7 8 9 10 6 H 0.000000 7 C 2.162964 0.000000 8 H 3.053577 1.094579 0.000000 9 C 2.790829 1.526598 2.158806 0.000000 10 H 3.150100 2.138960 2.462370 1.090923 0.000000 11 H 2.529257 2.144904 3.051576 1.091332 1.755813 12 C 4.186959 2.535089 2.801313 1.522307 2.149971 13 H 4.373092 2.809823 3.196040 2.164547 3.059623 14 H 4.751189 2.785232 2.607792 2.168691 2.516222 15 H 4.866395 3.477882 3.780746 2.159719 2.472509 16 O 2.047233 2.436707 2.676758 3.802166 4.109776 17 O 2.372772 3.030812 3.474258 4.366766 4.915896 18 O 2.757046 1.415250 1.954869 2.448654 3.360004 19 O 2.586826 2.316215 3.204947 2.871546 3.875308 20 H 2.408107 2.691029 3.527177 3.542898 4.440070 11 12 13 14 15 11 H 0.000000 12 C 2.156136 0.000000 13 H 2.502247 1.087983 0.000000 14 H 3.068563 1.091204 1.761788 0.000000 15 H 2.499432 1.089305 1.765487 1.763687 0.000000 16 O 4.054152 4.969847 5.117701 5.137519 5.889485 17 O 4.416418 5.406068 5.297856 5.696162 6.347193 18 O 2.798808 2.891762 2.608822 3.176882 3.918159 19 O 2.652551 3.404095 2.913330 4.044340 4.223614 20 H 3.311189 4.271517 3.851578 4.839296 5.119134 16 17 18 19 20 16 O 0.000000 17 O 1.300035 0.000000 18 O 2.778966 2.778248 0.000000 19 O 3.297192 2.884878 1.424111 0.000000 20 H 2.846041 2.128964 1.857939 0.968275 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 0.358249 2.670559 0.837281 2 6 0 1.085200 2.164405 0.206197 3 1 0 0.980046 2.537223 -0.812812 4 1 0 2.080543 2.415311 0.567651 5 6 0 0.874011 0.667003 0.263525 6 1 0 0.931895 0.297253 1.286545 7 6 0 -0.430223 0.199168 -0.390782 8 1 0 -0.442537 0.546126 -1.428843 9 6 0 -1.660150 0.725198 0.344796 10 1 0 -1.647330 1.815264 0.303505 11 1 0 -1.590801 0.442331 1.396548 12 6 0 -2.961449 0.206565 -0.251075 13 1 0 -3.016928 -0.877665 -0.179845 14 1 0 -3.046476 0.478105 -1.304528 15 1 0 -3.816603 0.629204 0.274923 16 8 0 2.003055 0.081746 -0.444737 17 8 0 2.273500 -1.128399 -0.054223 18 8 0 -0.457027 -1.205540 -0.561105 19 8 0 -0.415356 -1.835864 0.715236 20 1 0 0.532239 -2.023292 0.782237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2310059 1.2851086 0.9081611 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8872580195 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8747060590 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000179 -0.000059 Ang= 0.04 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) = -497.865551723 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 0.000037621 -0.000010879 0.000006403 2 6 -0.000007695 0.000004486 -0.000012657 3 1 -0.000007460 0.000010819 0.000019413 4 1 -0.000007689 0.000004143 -0.000015781 5 6 0.000147080 -0.000031458 -0.000105063 6 1 0.000001314 0.000017786 0.000005212 7 6 -0.000015883 -0.000092245 -0.000004107 8 1 0.000001579 -0.000042689 0.000011871 9 6 -0.000030146 -0.000020931 0.000010332 10 1 -0.000007034 -0.000034343 -0.000011653 11 1 -0.000019833 0.000007276 0.000010372 12 6 -0.000056363 0.000011717 0.000042482 13 1 0.000001073 0.000025214 -0.000006582 14 1 0.000003592 -0.000016820 0.000012855 15 1 -0.000007062 -0.000003697 -0.000018307 16 8 -0.000088207 0.000094282 0.000125669 17 8 0.000129455 -0.000102172 0.000002595 18 8 -0.000078833 0.000092811 -0.000022356 19 8 -0.000036926 0.000063562 -0.000045025 20 1 0.000041417 0.000023139 -0.000005672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147080 RMS 0.000048679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241758 RMS 0.000052017 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 3 2 4 5 6 7 8 DE= -6.17D-06 DEPred=-5.64D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 7.1352D-01 8.3039D-02 Trust test= 1.10D+00 RLast= 2.77D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00249 0.00319 0.00405 0.00438 0.00854 Eigenvalues --- 0.01456 0.03322 0.03486 0.03866 0.04212 Eigenvalues --- 0.04673 0.04820 0.05505 0.05552 0.05579 Eigenvalues --- 0.05701 0.05753 0.07541 0.08192 0.08290 Eigenvalues --- 0.12065 0.15598 0.15961 0.16000 0.16001 Eigenvalues --- 0.16004 0.16035 0.16143 0.17275 0.18579 Eigenvalues --- 0.20001 0.22036 0.23445 0.27690 0.28173 Eigenvalues --- 0.29134 0.29658 0.31809 0.33223 0.33747 Eigenvalues --- 0.33985 0.34029 0.34089 0.34143 0.34257 Eigenvalues --- 0.34347 0.34386 0.34458 0.35196 0.37093 Eigenvalues --- 0.42668 0.44916 0.51607 0.58805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.07357632D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72952 0.29345 0.02258 -0.04556 Iteration 1 RMS(Cart)= 0.00179297 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 -0.00003 0.00001 -0.00004 -0.00003 2.05527 R2 2.06009 -0.00001 0.00005 -0.00007 -0.00002 2.06007 R3 2.05651 -0.00001 0.00003 -0.00004 -0.00001 2.05651 R4 2.85974 0.00001 0.00023 -0.00024 -0.00001 2.85972 R5 2.05853 0.00000 0.00011 -0.00010 0.00001 2.05854 R6 2.89567 0.00018 0.00015 0.00036 0.00051 2.89618 R7 2.75077 -0.00003 0.00017 -0.00039 -0.00022 2.75055 R8 2.06845 -0.00003 0.00008 -0.00014 -0.00006 2.06839 R9 2.88485 0.00010 0.00030 -0.00007 0.00022 2.88508 R10 2.67443 -0.00017 -0.00009 -0.00019 -0.00029 2.67415 R11 2.06155 -0.00003 -0.00001 -0.00002 -0.00004 2.06151 R12 2.06232 0.00001 0.00005 -0.00003 0.00003 2.06235 R13 2.87674 0.00003 0.00024 -0.00020 0.00005 2.87679 R14 2.05599 -0.00003 0.00004 -0.00008 -0.00004 2.05595 R15 2.06208 -0.00002 0.00005 -0.00007 -0.00002 2.06206 R16 2.05849 -0.00001 0.00004 -0.00004 0.00000 2.05849 R17 2.45671 0.00012 -0.00002 0.00014 0.00011 2.45682 R18 2.69118 -0.00008 0.00001 -0.00035 -0.00034 2.69084 R19 1.82977 0.00004 -0.00003 0.00013 0.00010 1.82987 A1 1.89521 0.00000 -0.00003 0.00006 0.00003 1.89523 A2 1.88736 -0.00001 -0.00007 -0.00002 -0.00009 1.88727 A3 1.92328 0.00000 0.00024 -0.00036 -0.00012 1.92316 A4 1.89636 -0.00001 -0.00005 0.00001 -0.00004 1.89632 A5 1.93943 0.00002 -0.00008 0.00027 0.00020 1.93963 A6 1.92111 0.00000 -0.00002 0.00004 0.00002 1.92113 A7 1.94338 0.00001 0.00004 -0.00040 -0.00036 1.94302 A8 1.98746 -0.00006 0.00012 -0.00031 -0.00019 1.98727 A9 1.84539 -0.00006 -0.00017 0.00016 -0.00002 1.84538 A10 1.92049 0.00001 0.00016 -0.00021 -0.00005 1.92044 A11 1.85382 -0.00003 -0.00027 0.00017 -0.00009 1.85373 A12 1.90674 0.00014 0.00008 0.00067 0.00075 1.90749 A13 1.89416 -0.00001 0.00017 -0.00011 0.00006 1.89421 A14 1.95497 0.00002 0.00037 -0.00038 -0.00001 1.95496 A15 1.95039 0.00005 -0.00032 0.00061 0.00029 1.95068 A16 1.91630 0.00001 0.00016 -0.00022 -0.00006 1.91624 A17 1.77243 -0.00002 -0.00023 -0.00005 -0.00028 1.77215 A18 1.96572 -0.00005 -0.00018 0.00016 -0.00003 1.96569 A19 1.89294 -0.00003 0.00014 -0.00040 -0.00025 1.89269 A20 1.90060 0.00000 -0.00011 0.00039 0.00028 1.90088 A21 1.96351 0.00006 0.00018 0.00001 0.00019 1.96371 A22 1.86996 0.00001 -0.00010 0.00008 -0.00002 1.86994 A23 1.91309 -0.00002 -0.00012 0.00000 -0.00012 1.91297 A24 1.92117 -0.00003 -0.00001 -0.00008 -0.00009 1.92108 A25 1.93636 0.00000 0.00004 -0.00004 0.00000 1.93636 A26 1.93876 0.00000 0.00001 -0.00004 -0.00003 1.93873 A27 1.92824 0.00003 0.00010 0.00003 0.00013 1.92837 A28 1.88306 -0.00001 0.00000 -0.00014 -0.00014 1.88293 A29 1.89126 -0.00001 -0.00010 0.00014 0.00004 1.89130 A30 1.88436 -0.00001 -0.00007 0.00006 -0.00001 1.88435 A31 1.97084 0.00024 0.00028 0.00027 0.00055 1.97139 A32 1.90805 -0.00015 -0.00047 0.00025 -0.00021 1.90784 A33 1.74805 -0.00004 0.00017 -0.00030 -0.00013 1.74792 D1 -0.99343 0.00000 -0.00078 0.00306 0.00228 -0.99115 D2 1.19026 -0.00002 -0.00043 0.00220 0.00177 1.19203 D3 -2.99944 0.00007 -0.00038 0.00296 0.00258 -2.99687 D4 -3.09499 0.00000 -0.00085 0.00304 0.00220 -3.09279 D5 -0.91130 -0.00003 -0.00050 0.00219 0.00169 -0.90961 D6 1.18219 0.00006 -0.00045 0.00295 0.00250 1.18468 D7 1.08664 -0.00001 -0.00072 0.00283 0.00210 1.08875 D8 -3.01285 -0.00003 -0.00037 0.00197 0.00159 -3.01126 D9 -0.91937 0.00006 -0.00033 0.00273 0.00240 -0.91697 D10 0.98882 0.00001 -0.00074 -0.00045 -0.00119 0.98763 D11 -1.12970 -0.00001 -0.00129 0.00014 -0.00115 -1.13085 D12 2.92906 0.00000 -0.00108 -0.00026 -0.00134 2.92772 D13 -3.09854 -0.00002 -0.00046 -0.00140 -0.00186 -3.10040 D14 1.06612 -0.00003 -0.00101 -0.00080 -0.00181 1.06431 D15 -1.15830 -0.00002 -0.00080 -0.00121 -0.00201 -1.16031 D16 -1.06971 0.00003 -0.00065 -0.00092 -0.00156 -1.07127 D17 3.09496 0.00001 -0.00120 -0.00032 -0.00152 3.09343 D18 0.87053 0.00002 -0.00099 -0.00073 -0.00172 0.86882 D19 2.69039 -0.00004 -0.00171 -0.00139 -0.00310 2.68728 D20 0.62373 0.00000 -0.00154 -0.00110 -0.00264 0.62109 D21 -1.44713 -0.00007 -0.00163 -0.00129 -0.00292 -1.45005 D22 1.07603 0.00000 -0.00084 0.00236 0.00152 1.07755 D23 -0.95332 0.00000 -0.00074 0.00228 0.00153 -0.95179 D24 -3.08802 -0.00001 -0.00078 0.00210 0.00132 -3.08670 D25 -1.02969 -0.00001 -0.00141 0.00291 0.00150 -1.02819 D26 -3.05904 -0.00001 -0.00131 0.00282 0.00151 -3.05753 D27 1.08945 -0.00002 -0.00135 0.00264 0.00129 1.09074 D28 -2.99096 0.00003 -0.00112 0.00301 0.00189 -2.98907 D29 1.26287 0.00003 -0.00102 0.00292 0.00190 1.26477 D30 -0.87183 0.00003 -0.00106 0.00274 0.00169 -0.87014 D31 1.10319 0.00000 -0.00028 -0.00098 -0.00126 1.10193 D32 3.11929 0.00000 -0.00035 -0.00088 -0.00123 3.11806 D33 -1.11544 -0.00003 -0.00037 -0.00110 -0.00147 -1.11691 D34 1.07883 0.00001 -0.00063 0.00200 0.00137 1.08020 D35 -1.01570 0.00002 -0.00067 0.00223 0.00156 -1.01414 D36 -3.10648 0.00002 -0.00066 0.00216 0.00150 -3.10498 D37 -3.09675 0.00000 -0.00041 0.00150 0.00109 -3.09567 D38 1.09190 0.00001 -0.00045 0.00173 0.00128 1.09318 D39 -0.99888 0.00001 -0.00044 0.00166 0.00123 -0.99766 D40 -1.04421 -0.00002 -0.00061 0.00155 0.00094 -1.04327 D41 -3.13874 -0.00001 -0.00065 0.00178 0.00113 -3.13761 D42 1.05366 -0.00001 -0.00064 0.00171 0.00108 1.05474 D43 -1.68616 0.00004 0.00090 0.00172 0.00262 -1.68354 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008802 0.001800 NO RMS Displacement 0.001793 0.001200 NO Predicted change in Energy=-9.020510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.343596 2.666904 0.860138 2 6 0 1.071811 2.170236 0.223032 3 1 0 0.963837 2.552971 -0.791986 4 1 0 2.066529 2.421681 0.585819 5 6 0 0.866901 0.671478 0.265655 6 1 0 0.925506 0.292439 1.285235 7 6 0 -0.435399 0.204770 -0.393915 8 1 0 -0.449312 0.562886 -1.428125 9 6 0 -1.667818 0.717273 0.347264 10 1 0 -1.660518 1.807711 0.316290 11 1 0 -1.596741 0.424835 1.396295 12 6 0 -2.966839 0.197905 -0.252981 13 1 0 -3.017423 -0.887114 -0.191066 14 1 0 -3.053067 0.477944 -1.304098 15 1 0 -3.823936 0.612184 0.276496 16 8 0 1.999167 0.097927 -0.446790 17 8 0 2.277153 -1.113518 -0.065515 18 8 0 -0.456096 -1.197912 -0.579818 19 8 0 -0.409928 -1.841856 0.689348 20 1 0 0.539010 -2.023462 0.754111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087603 0.000000 3 H 1.768388 1.090141 0.000000 4 H 1.761785 1.088257 1.769609 0.000000 5 C 2.146854 1.513301 2.160560 2.145885 0.000000 6 H 2.481414 2.162361 3.070232 2.514913 1.089334 7 C 2.870816 2.552521 2.762313 3.483421 1.532590 8 H 3.208075 2.761107 2.522321 3.720289 2.147812 9 C 2.847786 3.103563 3.404892 4.111845 2.536446 10 H 2.247322 2.757851 2.944644 3.786884 2.771540 11 H 3.013178 3.397666 3.984231 4.250154 2.721894 12 C 4.277145 4.519665 4.613793 5.566288 3.897540 13 H 5.003250 5.122567 5.295821 6.115410 4.210198 14 H 4.583970 4.712812 4.550112 5.793114 4.227023 15 H 4.683036 5.137968 5.275517 6.169889 4.691223 16 O 3.323946 2.367090 2.686691 2.543747 1.455529 17 O 4.345926 3.509865 3.961781 3.600865 2.298847 18 O 4.201165 3.784639 4.016261 4.563311 2.441263 19 O 4.574482 4.302312 4.836951 4.931664 2.850729 20 H 4.695633 4.260637 4.849190 4.703290 2.758406 6 7 8 9 10 6 H 0.000000 7 C 2.163167 0.000000 8 H 3.053783 1.094545 0.000000 9 C 2.790270 1.526717 2.158842 0.000000 10 H 3.149989 2.138862 2.461624 1.090903 0.000000 11 H 2.528160 2.145226 3.051720 1.091347 1.755797 12 C 4.186335 2.535370 2.802163 1.522331 2.149888 13 H 4.372355 2.810730 3.198125 2.164552 3.059523 14 H 4.750589 2.784824 2.608091 2.168683 2.516571 15 H 4.865900 3.478163 3.781038 2.159836 2.472093 16 O 2.047069 2.437482 2.678480 3.802748 4.110833 17 O 2.372381 3.033755 3.478599 4.368636 4.917785 18 O 2.758332 1.415099 1.954502 2.448609 3.359675 19 O 2.587215 2.315769 3.204376 2.872011 3.875886 20 H 2.407254 2.689322 3.525355 3.542209 4.439314 11 12 13 14 15 11 H 0.000000 12 C 2.156102 0.000000 13 H 2.501851 1.087961 0.000000 14 H 3.068521 1.091193 1.761673 0.000000 15 H 2.499889 1.089306 1.765495 1.763671 0.000000 16 O 4.053934 4.970792 5.118776 5.138526 5.890342 17 O 4.417066 5.408737 5.300901 5.698954 6.349670 18 O 2.799893 2.891186 2.609237 3.174481 3.918171 19 O 2.654466 3.403881 2.913021 4.042460 4.224714 20 H 3.311796 4.270795 3.851345 4.836969 5.119574 16 17 18 19 20 16 O 0.000000 17 O 1.300095 0.000000 18 O 2.779427 2.782496 0.000000 19 O 3.295043 2.884562 1.423931 0.000000 20 H 2.841569 2.126247 1.857724 0.968328 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 0.359822 2.670794 0.837094 2 6 0 1.085380 2.164347 0.204672 3 1 0 0.978472 2.537148 -0.814150 4 1 0 2.081456 2.415007 0.564264 5 6 0 0.873750 0.667044 0.262772 6 1 0 0.931310 0.298208 1.286147 7 6 0 -0.431065 0.199481 -0.391196 8 1 0 -0.444037 0.547044 -1.429012 9 6 0 -1.660683 0.725102 0.345436 10 1 0 -1.648493 1.815122 0.303286 11 1 0 -1.590242 0.443108 1.397365 12 6 0 -2.962419 0.205477 -0.248673 13 1 0 -3.017847 -0.878612 -0.175613 14 1 0 -3.048067 0.475119 -1.302551 15 1 0 -3.817297 0.629018 0.277049 16 8 0 2.002960 0.081125 -0.444441 17 8 0 2.275735 -1.127593 -0.050941 18 8 0 -0.458200 -1.204924 -0.562704 19 8 0 -0.414108 -1.836035 0.712965 20 1 0 0.534045 -2.021246 0.779013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2322053 1.2843884 0.9078020 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8575091105 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8449559579 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000100 -0.000111 Ang= 0.02 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) = -497.865552323 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 0.000006865 -0.000001541 0.000004322 2 6 -0.000017099 0.000030592 -0.000024979 3 1 -0.000004242 0.000008269 0.000012779 4 1 -0.000006774 -0.000002918 -0.000007079 5 6 0.000017104 -0.000042661 -0.000000313 6 1 -0.000001371 -0.000001651 -0.000004532 7 6 0.000010216 -0.000059182 -0.000048514 8 1 0.000002613 0.000003685 -0.000000292 9 6 0.000011245 0.000013403 0.000023706 10 1 0.000001446 -0.000003479 0.000005430 11 1 -0.000003814 -0.000000268 -0.000001183 12 6 -0.000022622 0.000000610 0.000010417 13 1 0.000000553 0.000010918 -0.000002536 14 1 -0.000000774 -0.000007947 0.000005807 15 1 0.000007277 -0.000000289 -0.000005970 16 8 -0.000008545 0.000021394 0.000035684 17 8 -0.000007934 -0.000016982 -0.000033694 18 8 0.000010858 0.000088517 -0.000074625 19 8 -0.000008283 -0.000020354 0.000056201 20 1 0.000013284 -0.000020115 0.000049370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088517 RMS 0.000024402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112916 RMS 0.000020738 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -6.00D-07 DEPred=-9.02D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.19D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00307 0.00398 0.00479 0.00999 Eigenvalues --- 0.01707 0.03354 0.03464 0.03831 0.04233 Eigenvalues --- 0.04713 0.04819 0.05496 0.05551 0.05610 Eigenvalues --- 0.05728 0.06151 0.07557 0.08216 0.08294 Eigenvalues --- 0.12006 0.15583 0.15961 0.16001 0.16001 Eigenvalues --- 0.16013 0.16086 0.16235 0.17416 0.18519 Eigenvalues --- 0.20010 0.22005 0.23314 0.27697 0.28832 Eigenvalues --- 0.29479 0.29749 0.31810 0.33221 0.33755 Eigenvalues --- 0.33986 0.34036 0.34087 0.34144 0.34254 Eigenvalues --- 0.34347 0.34396 0.34487 0.35823 0.38123 Eigenvalues --- 0.41239 0.44566 0.51234 0.58514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.02094747D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75307 0.22897 0.01815 0.00161 -0.00181 Iteration 1 RMS(Cart)= 0.00129817 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000105 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 2.05527 0.00000 0.00001 -0.00002 -0.00001 2.05526 R2 2.06007 -0.00001 0.00001 -0.00003 -0.00003 2.06004 R3 2.05651 -0.00001 0.00000 -0.00002 -0.00002 2.05649 R4 2.85972 0.00003 0.00002 0.00005 0.00006 2.85979 R5 2.05854 0.00000 0.00000 0.00000 0.00000 2.05855 R6 2.89618 -0.00002 -0.00011 0.00015 0.00003 2.89621 R7 2.75055 -0.00002 0.00007 -0.00024 -0.00017 2.75038 R8 2.06839 0.00000 0.00002 -0.00004 -0.00002 2.06837 R9 2.88508 0.00002 -0.00004 0.00016 0.00012 2.88520 R10 2.67415 -0.00005 0.00007 -0.00025 -0.00018 2.67397 R11 2.06151 0.00000 0.00001 -0.00003 -0.00002 2.06149 R12 2.06235 0.00000 0.00000 0.00001 0.00000 2.06235 R13 2.87679 0.00001 0.00000 0.00003 0.00003 2.87682 R14 2.05595 -0.00001 0.00001 -0.00005 -0.00004 2.05591 R15 2.06206 -0.00001 0.00001 -0.00003 -0.00002 2.06204 R16 2.05849 -0.00001 0.00000 -0.00002 -0.00002 2.05847 R17 2.45682 0.00000 -0.00003 0.00007 0.00004 2.45686 R18 2.69084 0.00011 0.00009 0.00000 0.00009 2.69092 R19 1.82987 0.00002 -0.00003 0.00008 0.00006 1.82993 A1 1.89523 -0.00001 -0.00001 0.00001 0.00000 1.89523 A2 1.88727 0.00000 0.00002 -0.00007 -0.00006 1.88721 A3 1.92316 0.00000 0.00005 -0.00012 -0.00007 1.92309 A4 1.89632 0.00000 0.00001 -0.00002 -0.00001 1.89631 A5 1.93963 0.00002 -0.00006 0.00022 0.00017 1.93980 A6 1.92113 0.00000 -0.00001 -0.00002 -0.00003 1.92110 A7 1.94302 0.00000 0.00009 -0.00014 -0.00005 1.94297 A8 1.98727 -0.00001 0.00005 -0.00010 -0.00005 1.98722 A9 1.84538 0.00001 -0.00001 0.00017 0.00016 1.84554 A10 1.92044 0.00000 0.00002 -0.00010 -0.00007 1.92037 A11 1.85373 0.00001 0.00001 -0.00002 -0.00001 1.85372 A12 1.90749 -0.00001 -0.00018 0.00021 0.00003 1.90752 A13 1.89421 0.00000 -0.00001 0.00006 0.00005 1.89427 A14 1.95496 -0.00001 0.00003 -0.00014 -0.00011 1.95485 A15 1.95068 -0.00001 -0.00008 -0.00005 -0.00013 1.95055 A16 1.91624 0.00000 0.00002 0.00005 0.00007 1.91632 A17 1.77215 0.00001 0.00005 0.00003 0.00008 1.77223 A18 1.96569 0.00001 -0.00001 0.00008 0.00007 1.96576 A19 1.89269 -0.00001 0.00007 -0.00019 -0.00012 1.89257 A20 1.90088 0.00000 -0.00008 0.00021 0.00014 1.90102 A21 1.96371 0.00001 -0.00004 0.00014 0.00011 1.96381 A22 1.86994 0.00000 0.00000 -0.00002 -0.00003 1.86991 A23 1.91297 0.00000 0.00002 -0.00008 -0.00006 1.91291 A24 1.92108 -0.00001 0.00002 -0.00007 -0.00005 1.92103 A25 1.93636 0.00000 0.00000 0.00001 0.00001 1.93637 A26 1.93873 0.00000 0.00001 -0.00001 0.00000 1.93873 A27 1.92837 0.00000 -0.00002 0.00007 0.00005 1.92842 A28 1.88293 0.00000 0.00003 -0.00012 -0.00009 1.88284 A29 1.89130 0.00000 -0.00002 0.00005 0.00004 1.89133 A30 1.88435 0.00000 0.00000 0.00000 -0.00001 1.88434 A31 1.97139 0.00004 -0.00011 0.00017 0.00006 1.97145 A32 1.90784 -0.00004 0.00003 -0.00020 -0.00016 1.90767 A33 1.74792 0.00009 0.00005 0.00034 0.00039 1.74831 D1 -0.99115 0.00001 -0.00062 0.00217 0.00155 -0.98960 D2 1.19203 0.00001 -0.00047 0.00184 0.00137 1.19340 D3 -2.99687 0.00000 -0.00066 0.00216 0.00149 -2.99537 D4 -3.09279 0.00001 -0.00060 0.00209 0.00149 -3.09130 D5 -0.90961 0.00001 -0.00046 0.00177 0.00131 -0.90830 D6 1.18468 -0.00001 -0.00065 0.00209 0.00144 1.18612 D7 1.08875 0.00001 -0.00057 0.00199 0.00142 1.09016 D8 -3.01126 0.00000 -0.00042 0.00166 0.00124 -3.01002 D9 -0.91697 -0.00001 -0.00062 0.00198 0.00136 -0.91561 D10 0.98763 0.00001 0.00027 0.00110 0.00137 0.98900 D11 -1.13085 0.00001 0.00023 0.00109 0.00131 -1.12954 D12 2.92772 0.00002 0.00028 0.00114 0.00142 2.92914 D13 -3.10040 0.00001 0.00045 0.00076 0.00121 -3.09919 D14 1.06431 0.00001 0.00041 0.00074 0.00115 1.06546 D15 -1.16031 0.00002 0.00046 0.00080 0.00126 -1.15905 D16 -1.07127 0.00001 0.00037 0.00081 0.00117 -1.07010 D17 3.09343 0.00001 0.00033 0.00079 0.00112 3.09455 D18 0.86882 0.00002 0.00038 0.00084 0.00123 0.87004 D19 2.68728 0.00003 0.00065 0.00143 0.00207 2.68936 D20 0.62109 0.00002 0.00055 0.00151 0.00206 0.62315 D21 -1.45005 0.00002 0.00061 0.00152 0.00213 -1.44792 D22 1.07755 0.00000 -0.00044 0.00090 0.00046 1.07801 D23 -0.95179 0.00000 -0.00044 0.00092 0.00048 -0.95131 D24 -3.08670 0.00000 -0.00039 0.00076 0.00037 -3.08633 D25 -1.02819 0.00001 -0.00047 0.00088 0.00041 -1.02777 D26 -3.05753 0.00001 -0.00046 0.00090 0.00044 -3.05710 D27 1.09074 0.00001 -0.00041 0.00074 0.00033 1.09107 D28 -2.98907 -0.00002 -0.00054 0.00078 0.00024 -2.98884 D29 1.26477 -0.00001 -0.00054 0.00079 0.00026 1.26503 D30 -0.87014 -0.00001 -0.00048 0.00064 0.00015 -0.86999 D31 1.10193 0.00003 0.00032 -0.00028 0.00005 1.10197 D32 3.11806 0.00002 0.00031 -0.00021 0.00009 3.11815 D33 -1.11691 0.00004 0.00036 -0.00011 0.00026 -1.11665 D34 1.08020 0.00000 -0.00039 0.00125 0.00086 1.08105 D35 -1.01414 0.00000 -0.00044 0.00140 0.00096 -1.01318 D36 -3.10498 0.00000 -0.00042 0.00136 0.00094 -3.10404 D37 -3.09567 0.00000 -0.00030 0.00104 0.00074 -3.09493 D38 1.09318 0.00000 -0.00035 0.00119 0.00084 1.09402 D39 -0.99766 0.00000 -0.00034 0.00116 0.00082 -0.99683 D40 -1.04327 0.00000 -0.00028 0.00092 0.00065 -1.04263 D41 -3.13761 0.00000 -0.00033 0.00108 0.00075 -3.13686 D42 1.05474 0.00000 -0.00031 0.00104 0.00073 1.05546 D43 -1.68354 0.00001 -0.00062 -0.00007 -0.00069 -1.68423 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005687 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-2.309272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.343866 2.665941 0.862569 2 6 0 1.071343 2.170221 0.223897 3 1 0 0.961740 2.553955 -0.790555 4 1 0 2.066455 2.421760 0.585505 5 6 0 0.867144 0.671303 0.265518 6 1 0 0.925940 0.291662 1.284865 7 6 0 -0.435083 0.204503 -0.394172 8 1 0 -0.448736 0.562130 -1.428543 9 6 0 -1.667551 0.717573 0.346664 10 1 0 -1.660163 1.807974 0.314784 11 1 0 -1.596569 0.426029 1.395952 12 6 0 -2.966675 0.197889 -0.253128 13 1 0 -3.017742 -0.886999 -0.189670 14 1 0 -3.052500 0.476362 -1.304682 15 1 0 -3.823735 0.613327 0.275476 16 8 0 1.999488 0.098592 -0.447290 17 8 0 2.276427 -1.113902 -0.068524 18 8 0 -0.455815 -1.198183 -0.579296 19 8 0 -0.410094 -1.841243 0.690385 20 1 0 0.538695 -2.023612 0.755634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087595 0.000000 3 H 1.768368 1.090127 0.000000 4 H 1.761732 1.088246 1.769579 0.000000 5 C 2.146827 1.513335 2.160698 2.145888 0.000000 6 H 2.480795 2.162355 3.070280 2.515392 1.089336 7 C 2.871382 2.552523 2.761912 3.483344 1.532608 8 H 3.209896 2.761731 2.522665 3.720322 2.147860 9 C 2.847472 3.102708 3.402754 4.111459 2.536416 10 H 2.247734 2.756920 2.941536 3.786516 2.771593 11 H 3.011144 3.396126 3.981686 4.249412 2.721749 12 C 4.277352 4.519207 4.612192 5.566085 3.897600 13 H 5.003098 5.122328 5.295045 6.115377 4.210444 14 H 4.585470 4.712939 4.549158 5.793192 4.226954 15 H 4.682606 5.136961 5.272876 6.169350 4.691248 16 O 3.323868 2.367191 2.687668 2.543278 1.455437 17 O 4.346141 3.510442 3.962689 3.601770 2.298831 18 O 4.201180 3.784637 4.016544 4.563178 2.441088 19 O 4.573053 4.301641 4.836618 4.931277 2.850393 20 H 4.694816 4.260833 4.850132 4.703650 2.758743 6 7 8 9 10 6 H 0.000000 7 C 2.163133 0.000000 8 H 3.053763 1.094536 0.000000 9 C 2.790666 1.526779 2.158943 0.000000 10 H 3.150902 2.138821 2.461477 1.090891 0.000000 11 H 2.528526 2.145383 3.051855 1.091349 1.755773 12 C 4.186486 2.535527 2.802551 1.522348 2.149853 13 H 4.372198 2.811285 3.199152 2.164560 3.059472 14 H 4.750563 2.784566 2.608119 2.168688 2.516836 15 H 4.866389 3.478294 3.781127 2.159876 2.471795 16 O 2.046984 2.437452 2.677971 3.802719 4.110448 17 O 2.372991 3.032577 3.476385 4.368254 4.917420 18 O 2.757531 1.415001 1.954475 2.448638 3.359585 19 O 2.586054 2.315592 3.204303 2.871739 3.875633 20 H 2.406353 2.689757 3.525864 3.542439 4.439636 11 12 13 14 15 11 H 0.000000 12 C 2.156086 0.000000 13 H 2.501594 1.087941 0.000000 14 H 3.068500 1.091182 1.761593 0.000000 15 H 2.500163 1.089294 1.765492 1.763650 0.000000 16 O 4.054180 4.970949 5.119604 5.138133 5.890438 17 O 4.417711 5.407864 5.300413 5.696884 6.349302 18 O 2.800177 2.891336 2.610003 3.173808 3.918557 19 O 2.654444 3.403584 2.912886 4.041521 4.224927 20 H 3.312114 4.270865 3.851458 4.836471 5.120038 16 17 18 19 20 16 O 0.000000 17 O 1.300116 0.000000 18 O 2.779849 2.780852 0.000000 19 O 3.295959 2.884851 1.423976 0.000000 20 H 2.843359 2.127562 1.858069 0.968358 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 0.359799 2.670011 0.839219 2 6 0 1.084804 2.164367 0.205536 3 1 0 0.976541 2.537941 -0.812844 4 1 0 2.081171 2.415211 0.564161 5 6 0 0.873900 0.666900 0.262927 6 1 0 0.931376 0.297697 1.286175 7 6 0 -0.430657 0.199065 -0.391407 8 1 0 -0.443095 0.545895 -1.429464 9 6 0 -1.660532 0.725395 0.344419 10 1 0 -1.648265 1.815358 0.301114 11 1 0 -1.590462 0.444544 1.396681 12 6 0 -2.962199 0.205294 -0.249466 13 1 0 -3.018108 -0.878630 -0.174629 14 1 0 -3.047171 0.473118 -1.303852 15 1 0 -3.817188 0.630090 0.275039 16 8 0 2.003394 0.081675 -0.444216 17 8 0 2.275035 -1.128016 -0.052858 18 8 0 -0.457750 -1.205376 -0.561818 19 8 0 -0.414435 -1.835299 0.714515 20 1 0 0.533551 -2.021232 0.781359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2320024 1.2845396 0.9079345 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8679859835 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8554319753 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 0.000036 -0.000005 Ang= 0.01 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) = -497.865552523 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000000657 -0.000001362 0.000004588 2 6 -0.000003020 0.000010254 -0.000017456 3 1 -0.000004015 0.000003730 0.000002011 4 1 0.000002992 -0.000002313 -0.000004141 5 6 -0.000000050 -0.000025155 0.000003164 6 1 -0.000008872 0.000006585 0.000000813 7 6 0.000011084 -0.000022447 0.000015764 8 1 0.000000168 0.000012267 -0.000001339 9 6 0.000003969 0.000019542 0.000000984 10 1 0.000001832 0.000004459 0.000004467 11 1 0.000007405 -0.000002902 -0.000006092 12 6 0.000001783 -0.000002995 -0.000001436 13 1 -0.000000806 -0.000004289 0.000001077 14 1 -0.000002166 0.000000193 -0.000000569 15 1 0.000005449 0.000000219 0.000002708 16 8 0.000000172 0.000028533 -0.000017125 17 8 0.000002671 -0.000008001 0.000008323 18 8 0.000009408 0.000012202 -0.000023255 19 8 -0.000015733 -0.000041801 0.000049657 20 1 -0.000012926 0.000013281 -0.000022142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049657 RMS 0.000013064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042290 RMS 0.000011171 Search for a local minimum. Step number 10 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 3 2 4 5 6 7 8 9 10 DE= -2.01D-07 DEPred=-2.31D-07 R= 8.70D-01 Trust test= 8.70D-01 RLast= 7.30D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00203 0.00294 0.00361 0.00489 0.01062 Eigenvalues --- 0.01689 0.03309 0.03526 0.03869 0.04386 Eigenvalues --- 0.04718 0.04825 0.05499 0.05550 0.05610 Eigenvalues --- 0.05716 0.06119 0.07545 0.08233 0.08320 Eigenvalues --- 0.12101 0.15705 0.15971 0.16001 0.16002 Eigenvalues --- 0.16015 0.16092 0.17192 0.17943 0.18698 Eigenvalues --- 0.20196 0.21981 0.24051 0.27745 0.28923 Eigenvalues --- 0.29467 0.29884 0.32866 0.33602 0.33767 Eigenvalues --- 0.33993 0.34083 0.34136 0.34175 0.34322 Eigenvalues --- 0.34398 0.34435 0.34671 0.35934 0.37282 Eigenvalues --- 0.42543 0.46149 0.51903 0.58752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.50061394D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97355 0.03939 -0.00308 -0.00478 -0.00508 Iteration 1 RMS(Cart)= 0.00042399 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 0.00000 0.00000 0.00000 0.00001 2.05526 R2 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.85979 0.00001 -0.00002 0.00007 0.00005 2.85984 R5 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R6 2.89621 -0.00001 -0.00001 -0.00003 -0.00004 2.89617 R7 2.75038 0.00000 -0.00001 -0.00007 -0.00008 2.75030 R8 2.06837 0.00001 0.00000 0.00001 0.00001 2.06838 R9 2.88520 -0.00001 -0.00002 0.00002 0.00000 2.88519 R10 2.67397 0.00002 0.00000 -0.00002 -0.00002 2.67395 R11 2.06149 0.00000 0.00000 0.00000 0.00001 2.06149 R12 2.06235 -0.00001 0.00000 -0.00001 -0.00001 2.06234 R13 2.87682 0.00000 -0.00001 0.00003 0.00002 2.87684 R14 2.05591 0.00000 0.00000 0.00001 0.00001 2.05592 R15 2.06204 0.00000 0.00000 0.00001 0.00001 2.06204 R16 2.05847 0.00000 0.00000 -0.00001 -0.00001 2.05846 R17 2.45686 0.00001 0.00001 0.00004 0.00005 2.45691 R18 2.69092 0.00004 -0.00001 0.00012 0.00011 2.69104 R19 1.82993 -0.00002 0.00000 -0.00002 -0.00002 1.82991 A1 1.89523 0.00000 0.00000 0.00000 0.00000 1.89523 A2 1.88721 0.00000 0.00001 -0.00003 -0.00002 1.88719 A3 1.92309 0.00000 -0.00002 -0.00003 -0.00005 1.92304 A4 1.89631 0.00000 0.00000 -0.00001 0.00000 1.89630 A5 1.93980 0.00001 0.00000 0.00010 0.00010 1.93990 A6 1.92110 0.00000 0.00000 -0.00004 -0.00004 1.92106 A7 1.94297 0.00000 0.00000 -0.00001 -0.00002 1.94295 A8 1.98722 -0.00002 -0.00002 -0.00008 -0.00010 1.98712 A9 1.84554 -0.00001 0.00000 0.00001 0.00001 1.84555 A10 1.92037 0.00000 0.00000 0.00001 0.00001 1.92037 A11 1.85372 0.00000 0.00002 0.00006 0.00008 1.85380 A12 1.90752 0.00002 0.00001 0.00002 0.00003 1.90755 A13 1.89427 -0.00001 0.00001 -0.00013 -0.00012 1.89415 A14 1.95485 -0.00002 -0.00003 -0.00004 -0.00007 1.95477 A15 1.95055 0.00004 0.00001 0.00015 0.00016 1.95071 A16 1.91632 0.00001 0.00000 -0.00006 -0.00006 1.91626 A17 1.77223 0.00000 0.00001 0.00001 0.00001 1.77224 A18 1.96576 -0.00001 0.00001 0.00007 0.00007 1.96584 A19 1.89257 0.00001 -0.00001 0.00003 0.00002 1.89258 A20 1.90102 0.00000 0.00001 -0.00005 -0.00004 1.90097 A21 1.96381 -0.00001 -0.00001 -0.00001 -0.00002 1.96379 A22 1.86991 0.00000 0.00001 0.00000 0.00001 1.86992 A23 1.91291 0.00000 0.00001 0.00004 0.00005 1.91296 A24 1.92103 0.00001 0.00000 -0.00001 0.00000 1.92103 A25 1.93637 0.00000 0.00000 0.00002 0.00002 1.93639 A26 1.93873 0.00000 0.00000 0.00002 0.00002 1.93874 A27 1.92842 -0.00001 -0.00001 -0.00002 -0.00003 1.92839 A28 1.88284 0.00000 0.00000 -0.00003 -0.00003 1.88281 A29 1.89133 0.00000 0.00001 0.00001 0.00001 1.89135 A30 1.88434 0.00000 0.00000 0.00000 0.00000 1.88435 A31 1.97145 -0.00001 -0.00004 -0.00007 -0.00011 1.97134 A32 1.90767 0.00004 -0.00002 0.00010 0.00007 1.90775 A33 1.74831 -0.00004 -0.00006 -0.00012 -0.00018 1.74813 D1 -0.98960 0.00001 0.00002 0.00109 0.00112 -0.98849 D2 1.19340 0.00000 0.00000 0.00103 0.00104 1.19443 D3 -2.99537 0.00000 0.00001 0.00102 0.00102 -2.99435 D4 -3.09130 0.00000 0.00003 0.00105 0.00108 -3.09022 D5 -0.90830 0.00000 0.00001 0.00099 0.00100 -0.90730 D6 1.18612 0.00000 0.00001 0.00097 0.00099 1.18711 D7 1.09016 0.00000 0.00002 0.00102 0.00104 1.09120 D8 -3.01002 0.00000 0.00000 0.00096 0.00096 -3.00906 D9 -0.91561 0.00000 0.00000 0.00094 0.00095 -0.91466 D10 0.98900 -0.00001 0.00013 -0.00016 -0.00003 0.98896 D11 -1.12954 0.00000 0.00014 0.00003 0.00017 -1.12937 D12 2.92914 0.00000 0.00015 -0.00015 0.00000 2.92914 D13 -3.09919 -0.00001 0.00011 -0.00023 -0.00013 -3.09932 D14 1.06546 0.00000 0.00012 -0.00004 0.00008 1.06554 D15 -1.15905 0.00000 0.00013 -0.00022 -0.00010 -1.15914 D16 -1.07010 0.00000 0.00014 -0.00014 0.00000 -1.07011 D17 3.09455 0.00001 0.00015 0.00005 0.00020 3.09475 D18 0.87004 0.00001 0.00015 -0.00013 0.00003 0.87007 D19 2.68936 0.00000 -0.00007 0.00018 0.00011 2.68947 D20 0.62315 0.00000 -0.00007 0.00016 0.00009 0.62324 D21 -1.44792 -0.00002 -0.00009 0.00010 0.00002 -1.44790 D22 1.07801 -0.00002 0.00007 -0.00007 0.00000 1.07801 D23 -0.95131 -0.00002 0.00006 -0.00006 0.00001 -0.95131 D24 -3.08633 -0.00001 0.00006 -0.00001 0.00006 -3.08627 D25 -1.02777 0.00000 0.00007 0.00016 0.00024 -1.02754 D26 -3.05710 0.00000 0.00007 0.00017 0.00024 -3.05685 D27 1.09107 0.00001 0.00007 0.00022 0.00029 1.09137 D28 -2.98884 0.00001 0.00006 0.00016 0.00022 -2.98862 D29 1.26503 0.00001 0.00006 0.00017 0.00023 1.26525 D30 -0.86999 0.00001 0.00006 0.00022 0.00027 -0.86972 D31 1.10197 0.00001 -0.00006 0.00046 0.00040 1.10237 D32 3.11815 0.00001 -0.00004 0.00038 0.00034 3.11849 D33 -1.11665 0.00001 -0.00003 0.00034 0.00031 -1.11634 D34 1.08105 0.00000 0.00004 0.00010 0.00014 1.08120 D35 -1.01318 0.00000 0.00004 0.00011 0.00015 -1.01303 D36 -3.10404 0.00000 0.00004 0.00011 0.00016 -3.10388 D37 -3.09493 0.00000 0.00003 0.00016 0.00018 -3.09474 D38 1.09402 0.00000 0.00002 0.00017 0.00019 1.09421 D39 -0.99683 0.00000 0.00003 0.00017 0.00019 -0.99664 D40 -1.04263 0.00000 0.00004 0.00017 0.00022 -1.04241 D41 -3.13686 0.00000 0.00004 0.00018 0.00022 -3.13664 D42 1.05546 0.00000 0.00004 0.00019 0.00023 1.05569 D43 -1.68423 0.00000 -0.00024 0.00034 0.00010 -1.68413 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002214 0.001800 NO RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-4.139895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.344268 2.665774 0.863396 2 6 0 1.071186 2.170268 0.223917 3 1 0 0.960568 2.554206 -0.790344 4 1 0 2.066611 2.421857 0.584630 5 6 0 0.867218 0.671291 0.265565 6 1 0 0.925979 0.291707 1.284937 7 6 0 -0.434941 0.204424 -0.394163 8 1 0 -0.448493 0.562166 -1.428503 9 6 0 -1.667399 0.717634 0.346590 10 1 0 -1.659976 1.808035 0.314592 11 1 0 -1.596405 0.426195 1.395902 12 6 0 -2.966523 0.197857 -0.253143 13 1 0 -3.017680 -0.887012 -0.189391 14 1 0 -3.052274 0.476023 -1.304787 15 1 0 -3.823567 0.613521 0.275295 16 8 0 1.999619 0.098748 -0.447206 17 8 0 2.276553 -1.113764 -0.068408 18 8 0 -0.455775 -1.198233 -0.579422 19 8 0 -0.410652 -1.841535 0.690224 20 1 0 0.538116 -2.023881 0.755710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087598 0.000000 3 H 1.768369 1.090125 0.000000 4 H 1.761724 1.088247 1.769577 0.000000 5 C 2.146821 1.513364 2.160794 2.145886 0.000000 6 H 2.480378 2.162369 3.070324 2.515753 1.089337 7 C 2.871735 2.552447 2.761500 3.483219 1.532588 8 H 3.210363 2.761505 2.522087 3.719799 2.147759 9 C 2.847655 3.102426 3.401739 4.111432 2.536336 10 H 2.248087 2.756571 2.940223 3.786443 2.771516 11 H 3.010894 3.395789 3.980731 4.249531 2.721612 12 C 4.277687 4.518970 4.611183 5.566011 3.897533 13 H 5.003333 5.122169 5.294298 6.115369 4.210431 14 H 4.586122 4.712784 4.548230 5.793026 4.226885 15 H 4.682783 5.136606 5.271604 6.169277 4.691151 16 O 3.323776 2.367190 2.688242 2.542835 1.455397 17 O 4.345905 3.510446 3.963208 3.601549 2.298736 18 O 4.201468 3.784675 4.016381 4.563168 2.441195 19 O 4.573371 4.302076 4.836824 4.931987 2.850892 20 H 4.694894 4.261203 4.850529 4.704270 2.759076 6 7 8 9 10 6 H 0.000000 7 C 2.163122 0.000000 8 H 3.053698 1.094542 0.000000 9 C 2.790612 1.526778 2.158901 0.000000 10 H 3.150869 2.138834 2.461353 1.090895 0.000000 11 H 2.528403 2.145347 3.051795 1.091345 1.755777 12 C 4.186414 2.535515 2.802617 1.522356 2.149898 13 H 4.372124 2.811353 3.199412 2.164584 3.059516 14 H 4.750488 2.784499 2.608142 2.168709 2.516970 15 H 4.866326 3.478264 3.781097 2.159857 2.471748 16 O 2.047012 2.437430 2.677863 3.802651 4.110308 17 O 2.372961 3.032481 3.476274 4.368181 4.917302 18 O 2.757716 1.414991 1.954480 2.448689 3.359614 19 O 2.586695 2.315693 3.204405 2.871732 3.875729 20 H 2.406755 2.689682 3.525878 3.542256 4.439569 11 12 13 14 15 11 H 0.000000 12 C 2.156086 0.000000 13 H 2.501538 1.087944 0.000000 14 H 3.068511 1.091185 1.761582 0.000000 15 H 2.500220 1.089288 1.765499 1.763649 0.000000 16 O 4.054092 4.970920 5.119715 5.138035 5.890374 17 O 4.417634 5.407802 5.300468 5.696706 6.349261 18 O 2.800305 2.891259 2.610046 3.173499 3.918548 19 O 2.654542 3.403166 2.912290 4.040955 4.224625 20 H 3.311933 4.270409 3.850892 4.835915 5.119665 16 17 18 19 20 16 O 0.000000 17 O 1.300141 0.000000 18 O 2.780036 2.780987 0.000000 19 O 3.296643 2.885523 1.424035 0.000000 20 H 2.844038 2.128297 1.857980 0.968348 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 0.360595 2.669813 0.840025 2 6 0 1.084964 2.164266 0.205533 3 1 0 0.975733 2.538055 -0.812663 4 1 0 2.081682 2.415008 0.563250 5 6 0 0.874073 0.666769 0.262968 6 1 0 0.931469 0.297628 1.286245 7 6 0 -0.430489 0.199049 -0.391387 8 1 0 -0.442785 0.545984 -1.429417 9 6 0 -1.660271 0.725705 0.344359 10 1 0 -1.647811 1.815664 0.300925 11 1 0 -1.590222 0.444960 1.396646 12 6 0 -2.962019 0.205694 -0.249449 13 1 0 -3.018175 -0.878198 -0.174306 14 1 0 -3.046889 0.473212 -1.303924 15 1 0 -3.816926 0.630844 0.274890 16 8 0 2.003535 0.081541 -0.444142 17 8 0 2.274998 -1.128202 -0.052741 18 8 0 -0.457890 -1.205361 -0.561918 19 8 0 -0.415255 -1.835517 0.714390 20 1 0 0.532683 -2.021561 0.781464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2318323 1.2845596 0.9079071 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8609526801 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8483978007 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000015 0.000072 Ang= -0.01 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) = -497.865552572 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 -0.000000174 0.000000628 0.000001324 2 6 -0.000006029 0.000005928 -0.000001065 3 1 -0.000002473 -0.000001376 -0.000000556 4 1 0.000002346 -0.000001999 -0.000002423 5 6 -0.000003234 -0.000006430 -0.000001722 6 1 0.000001703 0.000002323 0.000000178 7 6 0.000001218 -0.000002242 0.000003182 8 1 -0.000002095 0.000000835 -0.000003114 9 6 -0.000000412 0.000002370 -0.000002135 10 1 0.000002036 -0.000000119 0.000001612 11 1 0.000002745 -0.000001443 -0.000000904 12 6 0.000003932 0.000000702 -0.000001702 13 1 0.000000533 -0.000001285 0.000003096 14 1 -0.000000704 0.000002036 0.000001802 15 1 0.000000280 -0.000000418 0.000003748 16 8 0.000001471 -0.000004455 -0.000002098 17 8 0.000000010 0.000000974 -0.000000473 18 8 -0.000002628 0.000008434 -0.000007316 19 8 0.000012434 -0.000004701 0.000011936 20 1 -0.000010958 0.000000237 -0.000003373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012434 RMS 0.000003836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011286 RMS 0.000002961 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -4.85D-08 DEPred=-4.14D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.28D-03 DXMaxT set to 4.24D-01 ITU= 0 0 0 1 1 0 0 0 -1 1 0 Eigenvalues --- 0.00198 0.00270 0.00333 0.00495 0.01064 Eigenvalues --- 0.01697 0.03478 0.03536 0.03874 0.04381 Eigenvalues --- 0.04717 0.04823 0.05510 0.05552 0.05610 Eigenvalues --- 0.05724 0.06326 0.07570 0.08221 0.08305 Eigenvalues --- 0.12091 0.15757 0.15931 0.15998 0.16002 Eigenvalues --- 0.16023 0.16098 0.17061 0.17994 0.19025 Eigenvalues --- 0.20174 0.21997 0.23160 0.27738 0.28833 Eigenvalues --- 0.29474 0.30055 0.32923 0.33606 0.33777 Eigenvalues --- 0.33994 0.34082 0.34137 0.34184 0.34304 Eigenvalues --- 0.34353 0.34400 0.34588 0.35828 0.37106 Eigenvalues --- 0.43178 0.46289 0.51906 0.58675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.05531531D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13697 -0.11720 -0.01812 -0.00473 0.00309 Iteration 1 RMS(Cart)= 0.00023479 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 0.00000 0.00000 0.00001 0.00001 2.05527 R2 2.06004 0.00000 0.00000 0.00000 0.00000 2.06003 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.85984 0.00000 0.00001 0.00001 0.00002 2.85987 R5 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R6 2.89617 -0.00001 0.00000 -0.00003 -0.00003 2.89614 R7 2.75030 0.00000 -0.00001 0.00000 -0.00001 2.75029 R8 2.06838 0.00000 0.00000 0.00001 0.00001 2.06839 R9 2.88519 -0.00001 0.00000 -0.00003 -0.00002 2.88517 R10 2.67395 0.00000 -0.00001 -0.00002 -0.00002 2.67392 R11 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 R12 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R13 2.87684 0.00000 0.00000 -0.00002 -0.00001 2.87682 R14 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R15 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R16 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R17 2.45691 0.00000 0.00001 0.00001 0.00001 2.45692 R18 2.69104 0.00001 0.00002 0.00004 0.00005 2.69109 R19 1.82991 -0.00001 0.00000 -0.00002 -0.00003 1.82989 A1 1.89523 0.00000 0.00000 0.00000 0.00000 1.89524 A2 1.88719 0.00000 0.00000 0.00001 0.00000 1.88720 A3 1.92304 0.00000 -0.00001 0.00000 0.00000 1.92304 A4 1.89630 0.00000 0.00000 0.00001 0.00001 1.89631 A5 1.93990 0.00000 0.00002 -0.00001 0.00001 1.93991 A6 1.92106 0.00000 -0.00001 -0.00002 -0.00003 1.92104 A7 1.94295 0.00000 0.00000 -0.00002 -0.00003 1.94292 A8 1.98712 -0.00001 -0.00001 -0.00005 -0.00006 1.98705 A9 1.84555 0.00001 0.00000 0.00005 0.00005 1.84560 A10 1.92037 0.00001 0.00000 0.00002 0.00003 1.92040 A11 1.85380 0.00000 0.00001 -0.00001 0.00000 1.85380 A12 1.90755 0.00000 0.00001 0.00001 0.00002 1.90757 A13 1.89415 0.00000 -0.00002 0.00002 0.00000 1.89415 A14 1.95477 -0.00001 -0.00001 -0.00003 -0.00004 1.95473 A15 1.95071 0.00001 0.00002 0.00001 0.00003 1.95074 A16 1.91626 0.00000 -0.00001 0.00000 -0.00001 1.91625 A17 1.77224 0.00000 0.00000 0.00002 0.00002 1.77226 A18 1.96584 0.00000 0.00001 0.00000 0.00001 1.96584 A19 1.89258 0.00000 0.00000 0.00001 0.00001 1.89259 A20 1.90097 0.00000 0.00000 -0.00003 -0.00003 1.90094 A21 1.96379 0.00000 0.00000 -0.00001 -0.00001 1.96378 A22 1.86992 0.00000 0.00000 0.00001 0.00001 1.86993 A23 1.91296 0.00000 0.00000 0.00002 0.00003 1.91299 A24 1.92103 0.00000 0.00000 0.00001 0.00001 1.92103 A25 1.93639 0.00000 0.00000 -0.00001 -0.00001 1.93639 A26 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A27 1.92839 0.00000 0.00000 -0.00001 -0.00001 1.92838 A28 1.88281 0.00000 -0.00001 0.00002 0.00001 1.88283 A29 1.89135 0.00000 0.00000 0.00000 0.00000 1.89135 A30 1.88435 0.00000 0.00000 0.00001 0.00001 1.88435 A31 1.97134 0.00000 -0.00001 0.00000 0.00000 1.97134 A32 1.90775 0.00000 0.00000 -0.00001 -0.00001 1.90774 A33 1.74813 0.00000 -0.00002 0.00000 -0.00002 1.74811 D1 -0.98849 0.00000 0.00018 0.00030 0.00047 -0.98801 D2 1.19443 0.00000 0.00016 0.00027 0.00044 1.19487 D3 -2.99435 0.00000 0.00017 0.00029 0.00046 -2.99389 D4 -3.09022 0.00000 0.00017 0.00029 0.00046 -3.08975 D5 -0.90730 0.00000 0.00016 0.00027 0.00043 -0.90687 D6 1.18711 0.00000 0.00016 0.00029 0.00045 1.18755 D7 1.09120 0.00000 0.00016 0.00030 0.00046 1.09167 D8 -3.00906 0.00000 0.00015 0.00027 0.00043 -3.00864 D9 -0.91466 0.00000 0.00015 0.00029 0.00045 -0.91421 D10 0.98896 0.00000 0.00003 0.00007 0.00010 0.98906 D11 -1.12937 0.00000 0.00006 0.00008 0.00014 -1.12923 D12 2.92914 0.00000 0.00004 0.00010 0.00014 2.92928 D13 -3.09932 0.00000 0.00002 0.00002 0.00004 -3.09928 D14 1.06554 0.00000 0.00004 0.00003 0.00007 1.06561 D15 -1.15914 0.00000 0.00002 0.00005 0.00007 -1.15907 D16 -1.07011 0.00000 0.00004 0.00003 0.00006 -1.07004 D17 3.09475 0.00000 0.00006 0.00004 0.00010 3.09485 D18 0.87007 0.00000 0.00004 0.00006 0.00010 0.87017 D19 2.68947 0.00000 0.00003 -0.00004 -0.00001 2.68946 D20 0.62324 0.00000 0.00003 -0.00003 0.00000 0.62323 D21 -1.44790 -0.00001 0.00001 -0.00006 -0.00004 -1.44795 D22 1.07801 0.00000 0.00000 -0.00024 -0.00024 1.07777 D23 -0.95131 0.00000 0.00000 -0.00024 -0.00024 -0.95154 D24 -3.08627 0.00000 0.00000 -0.00022 -0.00021 -3.08649 D25 -1.02754 0.00000 0.00003 -0.00024 -0.00021 -1.02775 D26 -3.05685 0.00000 0.00003 -0.00024 -0.00021 -3.05706 D27 1.09137 0.00000 0.00003 -0.00022 -0.00018 1.09118 D28 -2.98862 0.00000 0.00003 -0.00026 -0.00023 -2.98885 D29 1.26525 0.00000 0.00003 -0.00025 -0.00023 1.26503 D30 -0.86972 0.00000 0.00003 -0.00023 -0.00020 -0.86992 D31 1.10237 0.00000 0.00006 -0.00014 -0.00008 1.10229 D32 3.11849 0.00000 0.00005 -0.00011 -0.00006 3.11844 D33 -1.11634 0.00000 0.00005 -0.00011 -0.00006 -1.11640 D34 1.08120 0.00000 0.00003 -0.00014 -0.00011 1.08109 D35 -1.01303 0.00000 0.00003 -0.00015 -0.00012 -1.01315 D36 -3.10388 0.00000 0.00003 -0.00016 -0.00012 -3.10401 D37 -3.09474 0.00000 0.00003 -0.00013 -0.00009 -3.09484 D38 1.09421 0.00000 0.00004 -0.00014 -0.00010 1.09411 D39 -0.99664 0.00000 0.00004 -0.00014 -0.00011 -0.99674 D40 -1.04241 0.00000 0.00004 -0.00010 -0.00006 -1.04248 D41 -3.13664 0.00000 0.00004 -0.00011 -0.00007 -3.13671 D42 1.05569 0.00000 0.00004 -0.00011 -0.00008 1.05562 D43 -1.68413 0.00000 -0.00002 -0.00011 -0.00013 -1.68427 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-5.497876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5134 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5326 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4554 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5268 -DE/DX = 0.0 ! ! R10 R(7,18) 1.415 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3001 -DE/DX = 0.0 ! ! R18 R(18,19) 1.424 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5888 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1281 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1819 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6502 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1479 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3229 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8534 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.7422 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0294 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2148 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.2948 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5266 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.0003 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.7675 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7934 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.542 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.6342 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4371 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9178 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1386 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6045 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0667 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9471 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0817 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.4885 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8773 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3662 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.965 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.9497 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.3058 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.1606 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.6361 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.4359 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.5636 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.0564 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.9843 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.0161 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.5213 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.4066 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.4062 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.6634 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.7079 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 167.8273 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.578 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.0507 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -66.4141 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.3126 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.3161 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 49.8514 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 154.0954 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 35.7089 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -82.9587 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 61.7654 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.5058 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.8305 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -58.8735 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -175.1447 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 62.5306 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -171.2353 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 72.4935 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -49.8311 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 63.1614 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 178.6764 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -63.9617 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.948 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.0424 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.8395 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.3158 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.6938 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.1033 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.7259 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.7163 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.4867 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) -96.4938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.344268 2.665774 0.863396 2 6 0 1.071186 2.170268 0.223917 3 1 0 0.960568 2.554206 -0.790344 4 1 0 2.066611 2.421857 0.584630 5 6 0 0.867218 0.671291 0.265565 6 1 0 0.925979 0.291707 1.284937 7 6 0 -0.434941 0.204424 -0.394163 8 1 0 -0.448493 0.562166 -1.428503 9 6 0 -1.667399 0.717634 0.346590 10 1 0 -1.659976 1.808035 0.314592 11 1 0 -1.596405 0.426195 1.395902 12 6 0 -2.966523 0.197857 -0.253143 13 1 0 -3.017680 -0.887012 -0.189391 14 1 0 -3.052274 0.476023 -1.304787 15 1 0 -3.823567 0.613521 0.275295 16 8 0 1.999619 0.098748 -0.447206 17 8 0 2.276553 -1.113764 -0.068408 18 8 0 -0.455775 -1.198233 -0.579422 19 8 0 -0.410652 -1.841535 0.690224 20 1 0 0.538116 -2.023881 0.755710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087598 0.000000 3 H 1.768369 1.090125 0.000000 4 H 1.761724 1.088247 1.769577 0.000000 5 C 2.146821 1.513364 2.160794 2.145886 0.000000 6 H 2.480378 2.162369 3.070324 2.515753 1.089337 7 C 2.871735 2.552447 2.761500 3.483219 1.532588 8 H 3.210363 2.761505 2.522087 3.719799 2.147759 9 C 2.847655 3.102426 3.401739 4.111432 2.536336 10 H 2.248087 2.756571 2.940223 3.786443 2.771516 11 H 3.010894 3.395789 3.980731 4.249531 2.721612 12 C 4.277687 4.518970 4.611183 5.566011 3.897533 13 H 5.003333 5.122169 5.294298 6.115369 4.210431 14 H 4.586122 4.712784 4.548230 5.793026 4.226885 15 H 4.682783 5.136606 5.271604 6.169277 4.691151 16 O 3.323776 2.367190 2.688242 2.542835 1.455397 17 O 4.345905 3.510446 3.963208 3.601549 2.298736 18 O 4.201468 3.784675 4.016381 4.563168 2.441195 19 O 4.573371 4.302076 4.836824 4.931987 2.850892 20 H 4.694894 4.261203 4.850529 4.704270 2.759076 6 7 8 9 10 6 H 0.000000 7 C 2.163122 0.000000 8 H 3.053698 1.094542 0.000000 9 C 2.790612 1.526778 2.158901 0.000000 10 H 3.150869 2.138834 2.461353 1.090895 0.000000 11 H 2.528403 2.145347 3.051795 1.091345 1.755777 12 C 4.186414 2.535515 2.802617 1.522356 2.149898 13 H 4.372124 2.811353 3.199412 2.164584 3.059516 14 H 4.750488 2.784499 2.608142 2.168709 2.516970 15 H 4.866326 3.478264 3.781097 2.159857 2.471748 16 O 2.047012 2.437430 2.677863 3.802651 4.110308 17 O 2.372961 3.032481 3.476274 4.368181 4.917302 18 O 2.757716 1.414991 1.954480 2.448689 3.359614 19 O 2.586695 2.315693 3.204405 2.871732 3.875729 20 H 2.406755 2.689682 3.525878 3.542256 4.439569 11 12 13 14 15 11 H 0.000000 12 C 2.156086 0.000000 13 H 2.501538 1.087944 0.000000 14 H 3.068511 1.091185 1.761582 0.000000 15 H 2.500220 1.089288 1.765499 1.763649 0.000000 16 O 4.054092 4.970920 5.119715 5.138035 5.890374 17 O 4.417634 5.407802 5.300468 5.696706 6.349261 18 O 2.800305 2.891259 2.610046 3.173499 3.918548 19 O 2.654542 3.403166 2.912290 4.040955 4.224625 20 H 3.311933 4.270409 3.850892 4.835915 5.119665 16 17 18 19 20 16 O 0.000000 17 O 1.300141 0.000000 18 O 2.780036 2.780987 0.000000 19 O 3.296643 2.885523 1.424035 0.000000 20 H 2.844038 2.128297 1.857980 0.968348 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 0.360595 2.669813 0.840025 2 6 0 1.084964 2.164266 0.205533 3 1 0 0.975733 2.538055 -0.812663 4 1 0 2.081682 2.415008 0.563250 5 6 0 0.874073 0.666769 0.262968 6 1 0 0.931469 0.297628 1.286245 7 6 0 -0.430489 0.199049 -0.391387 8 1 0 -0.442785 0.545984 -1.429417 9 6 0 -1.660271 0.725705 0.344359 10 1 0 -1.647811 1.815664 0.300925 11 1 0 -1.590222 0.444960 1.396646 12 6 0 -2.962019 0.205694 -0.249449 13 1 0 -3.018175 -0.878198 -0.174306 14 1 0 -3.046889 0.473212 -1.303924 15 1 0 -3.816926 0.630844 0.274890 16 8 0 2.003535 0.081541 -0.444142 17 8 0 2.274998 -1.128202 -0.052741 18 8 0 -0.457890 -1.205361 -0.561918 19 8 0 -0.415255 -1.835517 0.714390 20 1 0 0.532683 -2.021561 0.781464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2318323 1.2845596 0.9079071 ********************************************************************** 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 -- -19.38376 -19.33438 -19.31623 -19.30527 -10.36696 Alpha occ. eigenvalues -- -10.35763 -10.30426 -10.29576 -10.27678 -1.31969 Alpha occ. eigenvalues -- -1.23878 -1.03014 -0.99635 -0.89753 -0.85918 Alpha occ. eigenvalues -- -0.79353 -0.73057 -0.69905 -0.63712 -0.62814 Alpha occ. eigenvalues -- -0.61609 -0.59036 -0.57470 -0.54990 -0.53285 Alpha occ. eigenvalues -- -0.52336 -0.50854 -0.49894 -0.47738 -0.46416 Alpha occ. eigenvalues -- -0.45461 -0.44030 -0.43002 -0.38830 -0.38546 Alpha occ. eigenvalues -- -0.37501 -0.35489 Alpha virt. eigenvalues -- 0.02625 0.03386 0.03664 0.04337 0.05201 Alpha virt. eigenvalues -- 0.05679 0.05945 0.06132 0.06876 0.07927 Alpha virt. eigenvalues -- 0.08158 0.09614 0.10226 0.10740 0.11528 Alpha virt. eigenvalues -- 0.11611 0.11689 0.12182 0.12597 0.13093 Alpha virt. eigenvalues -- 0.13388 0.14080 0.14344 0.14585 0.15258 Alpha virt. eigenvalues -- 0.15558 0.15941 0.16120 0.16759 0.17656 Alpha virt. eigenvalues -- 0.18020 0.19081 0.19682 0.20195 0.20561 Alpha virt. eigenvalues -- 0.21325 0.21562 0.22188 0.22407 0.22916 Alpha virt. eigenvalues -- 0.23547 0.23924 0.25344 0.25504 0.26039 Alpha virt. eigenvalues -- 0.26148 0.26635 0.27114 0.27486 0.27790 Alpha virt. eigenvalues -- 0.28375 0.28909 0.28959 0.29805 0.30072 Alpha virt. eigenvalues -- 0.30999 0.31556 0.32125 0.32241 0.33014 Alpha virt. eigenvalues -- 0.33492 0.34449 0.34580 0.34968 0.35480 Alpha virt. eigenvalues -- 0.35602 0.36474 0.37053 0.37426 0.38191 Alpha virt. eigenvalues -- 0.38802 0.38871 0.39260 0.39523 0.40205 Alpha virt. eigenvalues -- 0.40930 0.41089 0.41585 0.41999 0.42627 Alpha virt. eigenvalues -- 0.42874 0.43534 0.43717 0.44169 0.44769 Alpha virt. eigenvalues -- 0.45161 0.45634 0.46551 0.46930 0.47429 Alpha virt. eigenvalues -- 0.47944 0.48002 0.48909 0.49648 0.50410 Alpha virt. eigenvalues -- 0.50742 0.51112 0.51516 0.52826 0.52999 Alpha virt. eigenvalues -- 0.53514 0.54257 0.55124 0.55370 0.55916 Alpha virt. eigenvalues -- 0.56601 0.56741 0.57209 0.58375 0.58763 Alpha virt. eigenvalues -- 0.59166 0.59418 0.60182 0.60999 0.61196 Alpha virt. eigenvalues -- 0.61944 0.62472 0.62971 0.64146 0.64706 Alpha virt. eigenvalues -- 0.65186 0.66071 0.67552 0.68244 0.69751 Alpha virt. eigenvalues -- 0.70276 0.71238 0.71870 0.72326 0.73176 Alpha virt. eigenvalues -- 0.74231 0.74837 0.74972 0.76350 0.76919 Alpha virt. eigenvalues -- 0.77621 0.78211 0.78605 0.79707 0.80071 Alpha virt. eigenvalues -- 0.80427 0.80879 0.81457 0.82443 0.83739 Alpha virt. eigenvalues -- 0.84455 0.84605 0.85033 0.85165 0.85708 Alpha virt. eigenvalues -- 0.86243 0.86783 0.87773 0.88151 0.88892 Alpha virt. eigenvalues -- 0.89593 0.90174 0.91120 0.91294 0.92020 Alpha virt. eigenvalues -- 0.92508 0.93655 0.94593 0.95022 0.95652 Alpha virt. eigenvalues -- 0.96265 0.96512 0.96936 0.97507 0.98323 Alpha virt. eigenvalues -- 0.99170 1.00145 1.01300 1.01761 1.02287 Alpha virt. eigenvalues -- 1.03060 1.03523 1.04133 1.04354 1.05191 Alpha virt. eigenvalues -- 1.05957 1.06328 1.06891 1.07410 1.07699 Alpha virt. eigenvalues -- 1.08501 1.09245 1.09539 1.10365 1.11265 Alpha virt. eigenvalues -- 1.12126 1.12565 1.12651 1.13622 1.15226 Alpha virt. eigenvalues -- 1.15675 1.16352 1.17314 1.17509 1.18296 Alpha virt. eigenvalues -- 1.20143 1.20411 1.21641 1.22811 1.22984 Alpha virt. eigenvalues -- 1.23366 1.24969 1.26055 1.26415 1.27199 Alpha virt. eigenvalues -- 1.27462 1.28112 1.29026 1.29886 1.30850 Alpha virt. eigenvalues -- 1.31380 1.32286 1.33779 1.33957 1.34472 Alpha virt. eigenvalues -- 1.35515 1.36643 1.37619 1.37959 1.38117 Alpha virt. eigenvalues -- 1.38450 1.40260 1.40761 1.41875 1.42392 Alpha virt. eigenvalues -- 1.43757 1.44442 1.44769 1.46724 1.47566 Alpha virt. eigenvalues -- 1.47794 1.49503 1.50181 1.51021 1.51188 Alpha virt. eigenvalues -- 1.51744 1.52619 1.53123 1.54612 1.55231 Alpha virt. eigenvalues -- 1.56294 1.56801 1.57394 1.57797 1.58277 Alpha virt. eigenvalues -- 1.59850 1.60032 1.60572 1.61330 1.61759 Alpha virt. eigenvalues -- 1.62911 1.63307 1.63979 1.64384 1.64927 Alpha virt. eigenvalues -- 1.65765 1.66679 1.67394 1.68119 1.69592 Alpha virt. eigenvalues -- 1.70754 1.71504 1.71735 1.72544 1.72780 Alpha virt. eigenvalues -- 1.74217 1.74862 1.75840 1.76281 1.76394 Alpha virt. eigenvalues -- 1.77892 1.78741 1.79466 1.80068 1.80909 Alpha virt. eigenvalues -- 1.81688 1.82144 1.83227 1.84756 1.85528 Alpha virt. eigenvalues -- 1.86222 1.87092 1.87851 1.90111 1.91103 Alpha virt. eigenvalues -- 1.91937 1.92207 1.92665 1.93901 1.95615 Alpha virt. eigenvalues -- 1.96304 1.97435 1.98439 1.99665 2.00203 Alpha virt. eigenvalues -- 2.01843 2.02230 2.02564 2.03551 2.06094 Alpha virt. eigenvalues -- 2.06802 2.07694 2.08676 2.09949 2.11228 Alpha virt. eigenvalues -- 2.12174 2.12767 2.13081 2.14521 2.15368 Alpha virt. eigenvalues -- 2.17169 2.17696 2.18630 2.18760 2.20296 Alpha virt. eigenvalues -- 2.20880 2.22128 2.23865 2.24444 2.24956 Alpha virt. eigenvalues -- 2.25223 2.26599 2.27837 2.28986 2.30887 Alpha virt. eigenvalues -- 2.31848 2.33485 2.34466 2.36325 2.36627 Alpha virt. eigenvalues -- 2.37410 2.39561 2.40229 2.42197 2.43667 Alpha virt. eigenvalues -- 2.44820 2.46080 2.46801 2.49052 2.49908 Alpha virt. eigenvalues -- 2.51217 2.53451 2.56175 2.57167 2.58738 Alpha virt. eigenvalues -- 2.60189 2.62089 2.62834 2.67001 2.67827 Alpha virt. eigenvalues -- 2.70217 2.70394 2.71932 2.72913 2.76672 Alpha virt. eigenvalues -- 2.77224 2.78645 2.81098 2.82527 2.83866 Alpha virt. eigenvalues -- 2.86602 2.87078 2.89248 2.91349 2.92300 Alpha virt. eigenvalues -- 2.97517 2.98281 2.99707 3.01676 3.02449 Alpha virt. eigenvalues -- 3.03294 3.07313 3.08309 3.11030 3.12202 Alpha virt. eigenvalues -- 3.14545 3.16000 3.18383 3.20762 3.20927 Alpha virt. eigenvalues -- 3.22068 3.24105 3.24911 3.25159 3.27135 Alpha virt. eigenvalues -- 3.28527 3.30333 3.31916 3.34828 3.35191 Alpha virt. eigenvalues -- 3.37070 3.38564 3.40338 3.41760 3.43743 Alpha virt. eigenvalues -- 3.44334 3.44813 3.46544 3.48019 3.48646 Alpha virt. eigenvalues -- 3.49148 3.50401 3.52033 3.53280 3.54150 Alpha virt. eigenvalues -- 3.57045 3.57240 3.58842 3.60536 3.62185 Alpha virt. eigenvalues -- 3.62843 3.64994 3.66212 3.66830 3.68757 Alpha virt. eigenvalues -- 3.69527 3.70443 3.72178 3.72770 3.73984 Alpha virt. eigenvalues -- 3.74776 3.76479 3.76701 3.78111 3.79225 Alpha virt. eigenvalues -- 3.80874 3.81710 3.83638 3.84909 3.85864 Alpha virt. eigenvalues -- 3.86359 3.88274 3.90600 3.94165 3.94831 Alpha virt. eigenvalues -- 3.95800 3.96730 3.97360 3.99613 4.01098 Alpha virt. eigenvalues -- 4.02012 4.02748 4.03644 4.06293 4.06886 Alpha virt. eigenvalues -- 4.08924 4.09613 4.10121 4.12207 4.13103 Alpha virt. eigenvalues -- 4.15980 4.16384 4.16797 4.17959 4.20792 Alpha virt. eigenvalues -- 4.21422 4.22657 4.24135 4.26809 4.27503 Alpha virt. eigenvalues -- 4.29367 4.31706 4.33343 4.34678 4.35997 Alpha virt. eigenvalues -- 4.37344 4.38843 4.39838 4.40338 4.44050 Alpha virt. eigenvalues -- 4.45239 4.46762 4.47246 4.48970 4.50313 Alpha virt. eigenvalues -- 4.51869 4.53015 4.55180 4.55343 4.58085 Alpha virt. eigenvalues -- 4.58740 4.60687 4.62359 4.63316 4.64758 Alpha virt. eigenvalues -- 4.65911 4.67368 4.68044 4.71285 4.71525 Alpha virt. eigenvalues -- 4.72800 4.74757 4.76035 4.79842 4.82030 Alpha virt. eigenvalues -- 4.83284 4.85839 4.87083 4.88263 4.89685 Alpha virt. eigenvalues -- 4.91625 4.92848 4.94077 4.95980 4.97460 Alpha virt. eigenvalues -- 4.98720 5.01593 5.02173 5.04211 5.06102 Alpha virt. eigenvalues -- 5.06868 5.08896 5.11064 5.12057 5.12918 Alpha virt. eigenvalues -- 5.13590 5.15889 5.17764 5.19499 5.20320 Alpha virt. eigenvalues -- 5.21107 5.23445 5.24010 5.25379 5.26833 Alpha virt. eigenvalues -- 5.29348 5.30357 5.31813 5.34009 5.40212 Alpha virt. eigenvalues -- 5.41570 5.42989 5.45076 5.46492 5.48161 Alpha virt. eigenvalues -- 5.51643 5.53600 5.54187 5.55590 5.59049 Alpha virt. eigenvalues -- 5.60523 5.61257 5.67698 5.69904 5.71160 Alpha virt. eigenvalues -- 5.77337 5.78454 5.81920 5.85030 5.89309 Alpha virt. eigenvalues -- 5.90219 5.93878 5.94405 5.94914 5.97284 Alpha virt. eigenvalues -- 5.99292 6.02106 6.04136 6.08683 6.12186 Alpha virt. eigenvalues -- 6.20788 6.21012 6.22914 6.26788 6.27982 Alpha virt. eigenvalues -- 6.33602 6.39410 6.40283 6.43088 6.46075 Alpha virt. eigenvalues -- 6.48373 6.50123 6.51559 6.52337 6.54326 Alpha virt. eigenvalues -- 6.57288 6.58433 6.60327 6.63826 6.64656 Alpha virt. eigenvalues -- 6.67389 6.69793 6.72405 6.74670 6.80052 Alpha virt. eigenvalues -- 6.81949 6.83280 6.87700 6.94374 6.95800 Alpha virt. eigenvalues -- 6.96170 6.98582 7.02003 7.02528 7.05211 Alpha virt. eigenvalues -- 7.07567 7.12153 7.14067 7.15336 7.19584 Alpha virt. eigenvalues -- 7.22956 7.26598 7.28812 7.34067 7.40048 Alpha virt. eigenvalues -- 7.44557 7.47084 7.52611 7.68202 7.75209 Alpha virt. eigenvalues -- 7.82001 7.86785 7.95307 8.25831 8.37743 Alpha virt. eigenvalues -- 8.40533 13.64420 15.25645 15.55964 15.69320 Alpha virt. eigenvalues -- 17.39682 17.51595 17.73587 18.08504 19.17211 Beta occ. eigenvalues -- -19.37465 -19.31776 -19.31608 -19.30529 -10.36728 Beta occ. eigenvalues -- -10.35733 -10.30420 -10.29568 -10.27677 -1.29159 Beta occ. eigenvalues -- -1.23821 -1.02626 -0.97312 -0.89163 -0.84930 Beta occ. eigenvalues -- -0.79239 -0.72558 -0.69722 -0.62663 -0.61749 Beta occ. eigenvalues -- -0.60061 -0.58138 -0.56594 -0.53207 -0.52270 Beta occ. eigenvalues -- -0.51172 -0.50386 -0.49054 -0.47619 -0.46247 Beta occ. eigenvalues -- -0.44637 -0.43593 -0.42770 -0.38374 -0.36593 Beta occ. eigenvalues -- -0.35888 Beta virt. eigenvalues -- -0.04244 0.02630 0.03415 0.03663 0.04388 Beta virt. eigenvalues -- 0.05201 0.05694 0.05999 0.06149 0.06894 Beta virt. eigenvalues -- 0.07992 0.08165 0.09630 0.10243 0.10762 Beta virt. eigenvalues -- 0.11534 0.11662 0.11776 0.12216 0.12700 Beta virt. eigenvalues -- 0.13121 0.13431 0.14319 0.14462 0.14659 Beta virt. eigenvalues -- 0.15293 0.15601 0.15964 0.16204 0.16767 Beta virt. eigenvalues -- 0.17780 0.18086 0.19187 0.19698 0.20227 Beta virt. eigenvalues -- 0.20740 0.21401 0.21633 0.22419 0.22485 Beta virt. eigenvalues -- 0.23193 0.23624 0.24000 0.25581 0.25701 Beta virt. eigenvalues -- 0.26119 0.26350 0.26737 0.27221 0.27546 Beta virt. eigenvalues -- 0.27839 0.28440 0.28948 0.29064 0.29861 Beta virt. eigenvalues -- 0.30359 0.31030 0.31686 0.32146 0.32281 Beta virt. eigenvalues -- 0.33043 0.33525 0.34477 0.34596 0.34998 Beta virt. eigenvalues -- 0.35529 0.35633 0.36501 0.37068 0.37480 Beta virt. eigenvalues -- 0.38287 0.38827 0.38887 0.39272 0.39581 Beta virt. eigenvalues -- 0.40270 0.40933 0.41132 0.41678 0.42026 Beta virt. eigenvalues -- 0.42643 0.42914 0.43595 0.43742 0.44238 Beta virt. eigenvalues -- 0.44780 0.45197 0.45638 0.46580 0.46957 Beta virt. eigenvalues -- 0.47437 0.47973 0.48013 0.48948 0.49692 Beta virt. eigenvalues -- 0.50464 0.50761 0.51143 0.51548 0.52846 Beta virt. eigenvalues -- 0.53054 0.53522 0.54265 0.55152 0.55442 Beta virt. eigenvalues -- 0.55975 0.56629 0.56781 0.57278 0.58394 Beta virt. eigenvalues -- 0.58780 0.59196 0.59470 0.60260 0.61068 Beta virt. eigenvalues -- 0.61275 0.61996 0.62479 0.62985 0.64161 Beta virt. eigenvalues -- 0.64878 0.65223 0.66268 0.67591 0.68340 Beta virt. eigenvalues -- 0.69767 0.70338 0.71265 0.72020 0.72395 Beta virt. eigenvalues -- 0.73257 0.74374 0.74885 0.75003 0.76378 Beta virt. eigenvalues -- 0.76969 0.77891 0.78267 0.78721 0.79775 Beta virt. eigenvalues -- 0.80087 0.80648 0.80961 0.81585 0.82488 Beta virt. eigenvalues -- 0.83859 0.84520 0.84662 0.85089 0.85344 Beta virt. eigenvalues -- 0.85728 0.86275 0.86817 0.87826 0.88257 Beta virt. eigenvalues -- 0.88917 0.89653 0.90242 0.91172 0.91357 Beta virt. eigenvalues -- 0.92064 0.92544 0.93684 0.94722 0.95120 Beta virt. eigenvalues -- 0.95708 0.96441 0.96560 0.97030 0.97544 Beta virt. eigenvalues -- 0.98340 0.99291 1.00216 1.01341 1.01914 Beta virt. eigenvalues -- 1.02326 1.03125 1.03594 1.04366 1.04458 Beta virt. eigenvalues -- 1.05213 1.06032 1.06407 1.06982 1.07446 Beta virt. eigenvalues -- 1.07722 1.08561 1.09315 1.09587 1.10436 Beta virt. eigenvalues -- 1.11378 1.12199 1.12614 1.12702 1.13665 Beta virt. eigenvalues -- 1.15315 1.15693 1.16497 1.17352 1.17601 Beta virt. eigenvalues -- 1.18340 1.20195 1.20469 1.21664 1.22810 Beta virt. eigenvalues -- 1.23042 1.23401 1.24988 1.26065 1.26464 Beta virt. eigenvalues -- 1.27251 1.27508 1.28155 1.29192 1.29949 Beta virt. eigenvalues -- 1.30962 1.31615 1.32349 1.33830 1.34089 Beta virt. eigenvalues -- 1.34534 1.35658 1.36656 1.37725 1.38009 Beta virt. eigenvalues -- 1.38196 1.38534 1.40294 1.40832 1.41934 Beta virt. eigenvalues -- 1.42679 1.43955 1.44494 1.44898 1.46755 Beta virt. eigenvalues -- 1.47585 1.47862 1.49615 1.50209 1.51063 Beta virt. eigenvalues -- 1.51241 1.51850 1.52697 1.53228 1.54657 Beta virt. eigenvalues -- 1.55306 1.56352 1.56851 1.57470 1.57825 Beta virt. eigenvalues -- 1.58313 1.59865 1.60095 1.60640 1.61392 Beta virt. eigenvalues -- 1.61823 1.62983 1.63371 1.64023 1.64420 Beta virt. eigenvalues -- 1.64975 1.65797 1.66817 1.67453 1.68185 Beta virt. eigenvalues -- 1.69658 1.70769 1.71563 1.71800 1.72587 Beta virt. eigenvalues -- 1.72906 1.74261 1.74978 1.75878 1.76370 Beta virt. eigenvalues -- 1.76509 1.77982 1.78835 1.79531 1.80130 Beta virt. eigenvalues -- 1.80994 1.81779 1.82386 1.83315 1.84829 Beta virt. eigenvalues -- 1.85615 1.86279 1.87257 1.87916 1.90206 Beta virt. eigenvalues -- 1.91245 1.92043 1.92295 1.92729 1.93997 Beta virt. eigenvalues -- 1.95719 1.96486 1.97572 1.98589 1.99774 Beta virt. eigenvalues -- 2.00285 2.01907 2.02300 2.02821 2.03741 Beta virt. eigenvalues -- 2.06231 2.06963 2.08236 2.08802 2.10245 Beta virt. eigenvalues -- 2.11539 2.12719 2.12958 2.13358 2.14750 Beta virt. eigenvalues -- 2.15487 2.17620 2.17916 2.18815 2.19275 Beta virt. eigenvalues -- 2.20552 2.21009 2.22270 2.24236 2.24864 Beta virt. eigenvalues -- 2.25267 2.25749 2.26979 2.28281 2.29149 Beta virt. eigenvalues -- 2.31035 2.32313 2.33766 2.34791 2.36572 Beta virt. eigenvalues -- 2.36840 2.37739 2.39715 2.40486 2.42368 Beta virt. eigenvalues -- 2.44117 2.45010 2.46367 2.47028 2.49278 Beta virt. eigenvalues -- 2.50153 2.51542 2.53709 2.56419 2.57506 Beta virt. eigenvalues -- 2.59137 2.60474 2.62196 2.63036 2.67250 Beta virt. eigenvalues -- 2.68260 2.70489 2.70685 2.72063 2.73048 Beta virt. eigenvalues -- 2.76884 2.77385 2.78846 2.81338 2.82766 Beta virt. eigenvalues -- 2.84100 2.87037 2.87250 2.89528 2.91497 Beta virt. eigenvalues -- 2.92542 2.97830 2.98512 3.00023 3.01832 Beta virt. eigenvalues -- 3.02624 3.03674 3.07405 3.08483 3.11282 Beta virt. eigenvalues -- 3.12698 3.14629 3.16086 3.18538 3.20901 Beta virt. eigenvalues -- 3.20985 3.22369 3.24491 3.25061 3.25263 Beta virt. eigenvalues -- 3.27242 3.28935 3.30833 3.32014 3.35227 Beta virt. eigenvalues -- 3.35295 3.37561 3.38660 3.40582 3.41927 Beta virt. eigenvalues -- 3.43821 3.44398 3.44870 3.46597 3.48073 Beta virt. eigenvalues -- 3.48803 3.49344 3.50454 3.52096 3.53379 Beta virt. eigenvalues -- 3.54254 3.57184 3.57290 3.58910 3.60583 Beta virt. eigenvalues -- 3.62304 3.62896 3.65072 3.66247 3.66903 Beta virt. eigenvalues -- 3.68790 3.69562 3.70496 3.72211 3.72788 Beta virt. eigenvalues -- 3.74037 3.74827 3.76506 3.76764 3.78164 Beta virt. eigenvalues -- 3.79278 3.80938 3.81761 3.83700 3.84985 Beta virt. eigenvalues -- 3.85880 3.86399 3.88374 3.90663 3.94259 Beta virt. eigenvalues -- 3.94865 3.95855 3.96830 3.97499 3.99656 Beta virt. eigenvalues -- 4.01119 4.02089 4.02910 4.03698 4.06387 Beta virt. eigenvalues -- 4.06984 4.08966 4.09661 4.10230 4.12278 Beta virt. eigenvalues -- 4.13341 4.16056 4.16592 4.16895 4.18048 Beta virt. eigenvalues -- 4.20914 4.21551 4.22796 4.24166 4.26991 Beta virt. eigenvalues -- 4.27556 4.29576 4.31901 4.33554 4.35069 Beta virt. eigenvalues -- 4.36181 4.37449 4.39428 4.39900 4.41429 Beta virt. eigenvalues -- 4.44199 4.45479 4.47304 4.47403 4.49131 Beta virt. eigenvalues -- 4.50465 4.51990 4.53462 4.55280 4.55558 Beta virt. eigenvalues -- 4.58119 4.58926 4.60992 4.62564 4.63503 Beta virt. eigenvalues -- 4.64794 4.66016 4.67512 4.68254 4.71560 Beta virt. eigenvalues -- 4.72096 4.73075 4.75027 4.76343 4.80357 Beta virt. eigenvalues -- 4.82236 4.83437 4.85981 4.87257 4.88459 Beta virt. eigenvalues -- 4.89759 4.91811 4.93174 4.94196 4.96046 Beta virt. eigenvalues -- 4.97536 4.98919 5.01670 5.02287 5.04280 Beta virt. eigenvalues -- 5.06193 5.06962 5.08943 5.11144 5.12200 Beta virt. eigenvalues -- 5.13061 5.13653 5.16071 5.17873 5.19555 Beta virt. eigenvalues -- 5.20383 5.21159 5.23517 5.24114 5.25449 Beta virt. eigenvalues -- 5.26903 5.29385 5.30468 5.31841 5.34055 Beta virt. eigenvalues -- 5.40277 5.41636 5.43000 5.45106 5.46607 Beta virt. eigenvalues -- 5.48185 5.51789 5.53630 5.54314 5.55661 Beta virt. eigenvalues -- 5.59125 5.60602 5.61336 5.67847 5.70044 Beta virt. eigenvalues -- 5.71235 5.77352 5.78583 5.82235 5.85779 Beta virt. eigenvalues -- 5.89717 5.90948 5.94287 5.94891 5.95400 Beta virt. eigenvalues -- 5.97863 5.99325 6.02669 6.04187 6.09437 Beta virt. eigenvalues -- 6.12396 6.21223 6.22057 6.23713 6.28435 Beta virt. eigenvalues -- 6.30287 6.34508 6.40852 6.41320 6.44753 Beta virt. eigenvalues -- 6.47678 6.49150 6.51122 6.51603 6.53118 Beta virt. eigenvalues -- 6.55303 6.57534 6.58916 6.60662 6.65107 Beta virt. eigenvalues -- 6.66317 6.68126 6.70261 6.73829 6.75578 Beta virt. eigenvalues -- 6.82409 6.84228 6.84999 6.91217 6.95300 Beta virt. eigenvalues -- 6.96740 6.97253 6.99985 7.02968 7.04205 Beta virt. eigenvalues -- 7.06674 7.08457 7.12389 7.14918 7.17602 Beta virt. eigenvalues -- 7.20681 7.24273 7.27588 7.31316 7.34319 Beta virt. eigenvalues -- 7.41611 7.45148 7.48909 7.53431 7.68284 Beta virt. eigenvalues -- 7.75282 7.82557 7.87275 7.96511 8.25895 Beta virt. eigenvalues -- 8.38506 8.40735 13.67227 15.26969 15.56101 Beta virt. eigenvalues -- 15.69351 17.39682 17.51595 17.73625 18.08517 Beta virt. eigenvalues -- 19.17219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373821 0.320261 -0.033074 -0.014111 0.020463 0.014043 2 C 0.320261 6.399266 0.400185 0.558610 -0.372214 -0.200854 3 H -0.033074 0.400185 0.439425 -0.016097 0.006664 0.011323 4 H -0.014111 0.558610 -0.016097 0.470891 -0.117725 -0.078726 5 C 0.020463 -0.372214 0.006664 -0.117725 6.018305 0.387370 6 H 0.014043 -0.200854 0.011323 -0.078726 0.387370 0.786079 7 C 0.012270 0.057387 -0.066224 0.015189 -0.251402 -0.158123 8 H 0.012647 -0.059634 -0.039260 -0.001041 -0.125653 -0.011805 9 C -0.000250 0.008021 0.011396 0.002577 0.127035 -0.037982 10 H -0.009464 -0.017682 -0.001772 -0.000225 -0.044488 0.010278 11 H 0.001069 0.010916 -0.001946 0.004773 -0.004882 -0.057342 12 C -0.002031 0.010925 0.002789 0.000186 -0.006012 0.006808 13 H -0.000498 -0.000947 -0.000022 0.000054 0.006420 0.000953 14 H -0.000155 0.001821 0.000386 0.000094 -0.000182 -0.000269 15 H -0.000368 0.000521 0.000427 -0.000088 0.001964 0.000196 16 O -0.011470 0.038180 0.003710 0.045168 -0.150057 -0.113368 17 O -0.000119 -0.005255 -0.002076 -0.004838 -0.080019 0.030791 18 O 0.001448 -0.004201 0.006795 -0.004755 0.033372 0.058175 19 O 0.000580 0.001106 -0.001077 0.000553 0.027758 -0.018648 20 H 0.000643 0.000719 -0.000584 -0.000075 -0.005646 -0.006320 7 8 9 10 11 12 1 H 0.012270 0.012647 -0.000250 -0.009464 0.001069 -0.002031 2 C 0.057387 -0.059634 0.008021 -0.017682 0.010916 0.010925 3 H -0.066224 -0.039260 0.011396 -0.001772 -0.001946 0.002789 4 H 0.015189 -0.001041 0.002577 -0.000225 0.004773 0.000186 5 C -0.251402 -0.125653 0.127035 -0.044488 -0.004882 -0.006012 6 H -0.158123 -0.011805 -0.037982 0.010278 -0.057342 0.006808 7 C 6.309503 0.109272 -0.241444 0.005962 -0.058526 -0.005970 8 H 0.109272 0.761834 -0.089996 0.035972 0.010435 -0.036618 9 C -0.241444 -0.089996 5.967592 0.269990 0.482070 -0.042047 10 H 0.005962 0.035972 0.269990 0.520559 -0.044443 -0.081411 11 H -0.058526 0.010435 0.482070 -0.044443 0.501102 -0.049868 12 C -0.005970 -0.036618 -0.042047 -0.081411 -0.049868 6.061027 13 H -0.023722 -0.002171 -0.001393 0.002846 -0.003175 0.363074 14 H 0.006323 -0.017474 0.017672 -0.006050 -0.004525 0.403699 15 H -0.022272 -0.000829 -0.022259 -0.010952 0.004078 0.446318 16 O 0.081697 0.054305 0.000240 0.003341 0.003988 -0.002632 17 O 0.016249 -0.014092 -0.003978 -0.000423 -0.002134 0.003777 18 O -0.317320 -0.012922 0.047621 -0.009033 -0.004263 -0.001998 19 O -0.148190 -0.002646 -0.034288 0.015256 0.015283 0.019338 20 H 0.031228 0.005664 0.012459 -0.002345 0.001528 -0.001070 13 14 15 16 17 18 1 H -0.000498 -0.000155 -0.000368 -0.011470 -0.000119 0.001448 2 C -0.000947 0.001821 0.000521 0.038180 -0.005255 -0.004201 3 H -0.000022 0.000386 0.000427 0.003710 -0.002076 0.006795 4 H 0.000054 0.000094 -0.000088 0.045168 -0.004838 -0.004755 5 C 0.006420 -0.000182 0.001964 -0.150057 -0.080019 0.033372 6 H 0.000953 -0.000269 0.000196 -0.113368 0.030791 0.058175 7 C -0.023722 0.006323 -0.022272 0.081697 0.016249 -0.317320 8 H -0.002171 -0.017474 -0.000829 0.054305 -0.014092 -0.012922 9 C -0.001393 0.017672 -0.022259 0.000240 -0.003978 0.047621 10 H 0.002846 -0.006050 -0.010952 0.003341 -0.000423 -0.009033 11 H -0.003175 -0.004525 0.004078 0.003988 -0.002134 -0.004263 12 C 0.363074 0.403699 0.446318 -0.002632 0.003777 -0.001998 13 H 0.328422 0.008697 0.002577 -0.000379 0.000470 0.009509 14 H 0.008697 0.363641 -0.004408 -0.000236 0.000373 -0.001913 15 H 0.002577 -0.004408 0.357255 -0.000362 0.000085 0.002574 16 O -0.000379 -0.000236 -0.000362 8.634318 -0.290819 -0.009604 17 O 0.000470 0.000373 0.000085 -0.290819 8.747332 -0.012057 18 O 0.009509 -0.001913 0.002574 -0.009604 -0.012057 8.945980 19 O 0.002497 -0.001840 0.001202 0.014282 -0.001848 -0.231299 20 H 0.000405 -0.000087 -0.000008 -0.004145 -0.012473 0.011906 19 20 1 H 0.000580 0.000643 2 C 0.001106 0.000719 3 H -0.001077 -0.000584 4 H 0.000553 -0.000075 5 C 0.027758 -0.005646 6 H -0.018648 -0.006320 7 C -0.148190 0.031228 8 H -0.002646 0.005664 9 C -0.034288 0.012459 10 H 0.015256 -0.002345 11 H 0.015283 0.001528 12 C 0.019338 -0.001070 13 H 0.002497 0.000405 14 H -0.001840 -0.000087 15 H 0.001202 -0.000008 16 O 0.014282 -0.004145 17 O -0.001848 -0.012473 18 O -0.231299 0.011906 19 O 8.591981 0.153067 20 H 0.153067 0.586987 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000450 -0.008850 0.003823 -0.005197 0.011719 0.003357 2 C -0.008850 0.041199 -0.000625 0.019372 -0.036988 -0.015291 3 H 0.003823 -0.000625 -0.002922 -0.002083 0.000989 -0.000516 4 H -0.005197 0.019372 -0.002083 0.015550 -0.030046 -0.005520 5 C 0.011719 -0.036988 0.000989 -0.030046 0.047130 0.011795 6 H 0.003357 -0.015291 -0.000516 -0.005520 0.011795 0.016862 7 C -0.010579 0.011458 0.005055 0.007137 0.024864 0.000935 8 H 0.004136 -0.012113 -0.002207 -0.003721 -0.015728 0.002898 9 C 0.003033 -0.003003 -0.000991 -0.001402 -0.008886 -0.002545 10 H -0.000829 0.000404 -0.000326 0.000550 0.000535 0.000370 11 H 0.000556 -0.000587 -0.000248 -0.000359 0.001104 -0.000716 12 C -0.000450 0.000760 -0.000053 0.000358 -0.001965 -0.000825 13 H -0.000090 0.000093 0.000049 0.000025 -0.000650 -0.000046 14 H -0.000199 -0.000059 0.000083 0.000050 -0.000289 0.000036 15 H 0.000154 0.000064 -0.000081 -0.000003 -0.000369 -0.000155 16 O -0.000976 0.017662 -0.000432 0.009169 -0.053446 -0.009862 17 O 0.000309 -0.006160 -0.000259 -0.001585 0.025025 -0.000001 18 O 0.000099 -0.001066 0.000133 -0.000428 0.000560 0.002751 19 O 0.000125 -0.000346 -0.000090 -0.000068 -0.000639 -0.000331 20 H -0.000034 0.000264 0.000040 0.000040 0.000582 -0.000797 7 8 9 10 11 12 1 H -0.010579 0.004136 0.003033 -0.000829 0.000556 -0.000450 2 C 0.011458 -0.012113 -0.003003 0.000404 -0.000587 0.000760 3 H 0.005055 -0.002207 -0.000991 -0.000326 -0.000248 -0.000053 4 H 0.007137 -0.003721 -0.001402 0.000550 -0.000359 0.000358 5 C 0.024864 -0.015728 -0.008886 0.000535 0.001104 -0.001965 6 H 0.000935 0.002898 -0.002545 0.000370 -0.000716 -0.000825 7 C 0.015634 -0.055324 0.018428 -0.002416 -0.001636 0.012118 8 H -0.055324 0.064832 0.009882 -0.000868 0.002802 -0.008234 9 C 0.018428 0.009882 -0.007428 0.000763 -0.000263 -0.003822 10 H -0.002416 -0.000868 0.000763 0.002398 -0.001474 0.001046 11 H -0.001636 0.002802 -0.000263 -0.001474 0.002173 -0.001078 12 C 0.012118 -0.008234 -0.003822 0.001046 -0.001078 0.002111 13 H 0.003531 -0.001852 -0.001571 -0.000062 -0.000509 0.000572 14 H 0.000383 -0.003497 -0.000149 0.000331 -0.000615 0.001655 15 H 0.002163 0.000721 -0.001104 -0.000076 0.000547 -0.001055 16 O -0.016520 0.028901 0.002934 -0.000209 0.000140 -0.000898 17 O 0.009365 -0.010600 -0.001259 0.000068 -0.000066 0.000875 18 O -0.015083 0.005978 0.003160 -0.000690 0.000465 -0.000142 19 O 0.000009 0.001428 -0.000611 0.000188 -0.000018 -0.000371 20 H 0.000670 -0.000628 0.000303 -0.000024 0.000059 0.000101 13 14 15 16 17 18 1 H -0.000090 -0.000199 0.000154 -0.000976 0.000309 0.000099 2 C 0.000093 -0.000059 0.000064 0.017662 -0.006160 -0.001066 3 H 0.000049 0.000083 -0.000081 -0.000432 -0.000259 0.000133 4 H 0.000025 0.000050 -0.000003 0.009169 -0.001585 -0.000428 5 C -0.000650 -0.000289 -0.000369 -0.053446 0.025025 0.000560 6 H -0.000046 0.000036 -0.000155 -0.009862 -0.000001 0.002751 7 C 0.003531 0.000383 0.002163 -0.016520 0.009365 -0.015083 8 H -0.001852 -0.003497 0.000721 0.028901 -0.010600 0.005978 9 C -0.001571 -0.000149 -0.001104 0.002934 -0.001259 0.003160 10 H -0.000062 0.000331 -0.000076 -0.000209 0.000068 -0.000690 11 H -0.000509 -0.000615 0.000547 0.000140 -0.000066 0.000465 12 C 0.000572 0.001655 -0.001055 -0.000898 0.000875 -0.000142 13 H 0.000322 0.000824 -0.000271 -0.000291 0.000217 -0.000002 14 H 0.000824 0.003071 -0.001176 -0.000273 0.000159 -0.000403 15 H -0.000271 -0.001176 0.000884 0.000095 -0.000005 0.000284 16 O -0.000291 -0.000273 0.000095 0.477586 -0.157609 0.005407 17 O 0.000217 0.000159 -0.000005 -0.157609 0.838388 -0.006585 18 O -0.000002 -0.000403 0.000284 0.005407 -0.006585 0.008735 19 O -0.000190 -0.000014 -0.000083 0.000809 -0.001151 0.000923 20 H 0.000103 -0.000008 0.000005 -0.000898 -0.000204 -0.000689 19 20 1 H 0.000125 -0.000034 2 C -0.000346 0.000264 3 H -0.000090 0.000040 4 H -0.000068 0.000040 5 C -0.000639 0.000582 6 H -0.000331 -0.000797 7 C 0.000009 0.000670 8 H 0.001428 -0.000628 9 C -0.000611 0.000303 10 H 0.000188 -0.000024 11 H -0.000018 0.000059 12 C -0.000371 0.000101 13 H -0.000190 0.000103 14 H -0.000014 -0.000008 15 H -0.000083 0.000005 16 O 0.000809 -0.000898 17 O -0.001151 -0.000204 18 O 0.000923 -0.000689 19 O -0.000301 -0.000264 20 H -0.000264 0.000270 Mulliken charges and spin densities: 1 2 1 H 0.314294 -0.000342 2 C -1.147131 0.006188 3 H 0.279031 -0.000661 4 H 0.139584 0.001839 5 C 0.528930 -0.024703 6 H 0.377418 0.002398 7 C 0.648113 0.010191 8 H 0.424012 0.006803 9 C -0.473037 0.005469 10 H 0.364085 -0.000322 11 H 0.195863 0.000275 12 C -1.088285 0.000702 13 H 0.306382 0.000203 14 H 0.234432 -0.000091 15 H 0.244349 0.000540 16 O -0.296157 0.301287 17 O -0.368946 0.688921 18 O -0.508014 0.003408 19 O -0.403068 -0.000996 20 H 0.228148 -0.001110 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.414223 0.007024 5 C 0.906348 -0.022305 7 C 1.072125 0.016995 9 C 0.086911 0.005422 12 C -0.303123 0.001354 16 O -0.296157 0.301287 17 O -0.368946 0.688921 18 O -0.508014 0.003408 19 O -0.174920 -0.002106 Electronic spatial extent (au): = 1324.7837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6501 Y= 3.4733 Z= 1.0060 Tot= 3.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5271 YY= -54.6645 ZZ= -53.8418 XY= -0.1466 XZ= 2.5575 YZ= -1.1150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8493 YY= 1.0133 ZZ= 1.8360 XY= -0.1466 XZ= 2.5575 YZ= -1.1150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3772 YYY= -8.1836 ZZZ= -1.2595 XYY= 10.8282 XXY= 3.3307 XXZ= 5.1496 XZZ= 5.2859 YZZ= -2.6676 YYZ= 2.6512 XYZ= -1.8785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.3572 YYYY= -542.3466 ZZZZ= -137.0556 XXXY= 13.4000 XXXZ= 1.5647 YYYX= -11.9673 YYYZ= -6.3779 ZZZX= -0.3605 ZZZY= -6.8514 XXYY= -257.0154 XXZZ= -187.8939 YYZZ= -113.8420 XXYZ= 0.7635 YYXZ= 4.4817 ZZXY= -4.4891 N-N= 5.138483978007D+02 E-N=-2.194451645205D+03 KE= 4.950149295864D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.42647 -0.15218 -0.14226 2 C(13) 0.00238 2.67199 0.95343 0.89128 3 H(1) -0.00013 -0.59988 -0.21405 -0.20010 4 H(1) -0.00014 -0.61098 -0.21801 -0.20380 5 C(13) -0.01021 -11.48182 -4.09700 -3.82992 6 H(1) 0.00215 9.61795 3.43192 3.20820 7 C(13) 0.00985 11.07535 3.95196 3.69434 8 H(1) -0.00016 -0.71119 -0.25377 -0.23723 9 C(13) 0.00256 2.87919 1.02737 0.96040 10 H(1) -0.00007 -0.30241 -0.10791 -0.10087 11 H(1) -0.00007 -0.31370 -0.11194 -0.10464 12 C(13) 0.00007 0.08190 0.02922 0.02732 13 H(1) -0.00002 -0.07510 -0.02680 -0.02505 14 H(1) 0.00001 0.05573 0.01989 0.01859 15 H(1) 0.00010 0.46932 0.16747 0.15655 16 O(17) 0.04165 -25.24788 -9.00907 -8.42179 17 O(17) 0.04148 -25.14257 -8.97149 -8.38666 18 O(17) 0.00029 -0.17510 -0.06248 -0.05841 19 O(17) 0.00024 -0.14246 -0.05083 -0.04752 20 H(1) 0.00016 0.72464 0.25857 0.24171 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000867 0.002520 -0.001653 2 Atom -0.004015 0.010620 -0.006606 3 Atom -0.002529 0.006061 -0.003532 4 Atom -0.004800 0.008729 -0.003929 5 Atom 0.008683 0.001020 -0.009703 6 Atom 0.000409 -0.003552 0.003144 7 Atom 0.027966 -0.012831 -0.015135 8 Atom 0.005200 -0.003899 -0.001302 9 Atom 0.006468 -0.003812 -0.002656 10 Atom 0.001486 0.000295 -0.001781 11 Atom 0.002226 -0.001775 -0.000451 12 Atom 0.002852 -0.001220 -0.001632 13 Atom 0.002161 -0.000955 -0.001205 14 Atom 0.001639 -0.000896 -0.000744 15 Atom 0.001245 -0.000565 -0.000680 16 Atom 0.167637 -0.524622 0.356984 17 Atom 0.277589 -0.891502 0.613912 18 Atom 0.039853 -0.019972 -0.019881 19 Atom 0.002348 -0.001854 -0.000494 20 Atom 0.007970 -0.004297 -0.003674 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002895 -0.001141 0.001874 2 Atom -0.007671 -0.000623 0.001446 3 Atom -0.003850 0.000757 -0.001692 4 Atom -0.000159 0.000060 0.004290 5 Atom -0.008696 -0.006955 0.006139 6 Atom -0.007298 -0.012373 0.007799 7 Atom 0.004552 0.007586 0.001176 8 Atom -0.004032 0.005232 -0.002219 9 Atom -0.003754 -0.004893 0.001473 10 Atom -0.002216 -0.000641 0.000495 11 Atom -0.001255 -0.002017 0.000431 12 Atom 0.000203 0.000201 0.000103 13 Atom 0.000158 -0.000057 0.000010 14 Atom -0.000533 0.000654 -0.000110 15 Atom -0.000417 -0.000204 0.000116 16 Atom 0.554582 1.061492 0.656198 17 Atom 1.050171 1.904247 1.138652 18 Atom 0.004819 0.002001 -0.001288 19 Atom 0.001366 -0.007586 0.000643 20 Atom 0.011287 -0.011656 -0.006871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.358 -0.485 -0.453 0.8710 0.3847 0.3056 1 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 -0.1291 -0.4209 0.8979 Bcc 0.0049 2.621 0.935 0.874 -0.4740 0.8215 0.3169 Baa -0.0073 -0.979 -0.349 -0.327 0.9195 0.3931 0.0067 2 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 0.0237 -0.0726 0.9971 Bcc 0.0140 1.882 0.672 0.628 -0.3924 0.9166 0.0761 Baa -0.0040 -2.161 -0.771 -0.721 0.8697 0.2611 -0.4189 3 H(1) Bbb -0.0038 -2.020 -0.721 -0.674 0.3440 0.2881 0.8937 Bcc 0.0078 4.181 1.492 1.394 -0.3540 0.9213 -0.1607 Baa -0.0053 -2.811 -1.003 -0.938 -0.2174 -0.2883 0.9325 4 H(1) Bbb -0.0048 -2.549 -0.910 -0.850 0.9760 -0.0554 0.2104 Bcc 0.0100 5.361 1.913 1.788 -0.0090 0.9559 0.2934 Baa -0.0130 -1.744 -0.622 -0.582 0.1811 -0.2980 0.9372 5 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 0.5957 0.7915 0.1366 Bcc 0.0175 2.344 0.836 0.782 0.7825 -0.5336 -0.3209 Baa -0.0107 -5.706 -2.036 -1.903 0.7672 0.0905 0.6350 6 H(1) Bbb -0.0085 -4.555 -1.625 -1.519 0.2087 0.9009 -0.3805 Bcc 0.0192 10.261 3.661 3.423 -0.6065 0.4244 0.6723 Baa -0.0165 -2.211 -0.789 -0.738 -0.1547 -0.1228 0.9803 7 C(13) Bbb -0.0133 -1.784 -0.637 -0.595 -0.1278 0.9864 0.1034 Bcc 0.0298 3.996 1.426 1.333 0.9797 0.1093 0.1683 Baa -0.0055 -2.913 -1.039 -0.972 0.2880 0.9469 0.1429 8 H(1) Bbb -0.0042 -2.246 -0.802 -0.749 -0.4812 0.0141 0.8765 Bcc 0.0097 5.159 1.841 1.721 0.8279 -0.3212 0.4598 Baa -0.0051 -0.681 -0.243 -0.227 0.4072 0.8633 0.2981 9 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.2431 -0.4171 0.8757 Bcc 0.0098 1.314 0.469 0.438 0.8804 -0.2841 -0.3797 Baa -0.0019 -1.019 -0.364 -0.340 0.1211 -0.1000 0.9876 10 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 0.6092 0.7930 0.0056 Bcc 0.0033 1.768 0.631 0.590 0.7837 -0.6009 -0.1570 Baa -0.0022 -1.153 -0.411 -0.385 0.3433 0.9233 0.1721 11 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.3756 -0.3029 0.8759 Bcc 0.0036 1.935 0.690 0.645 0.8608 -0.2360 -0.4508 Baa -0.0017 -0.223 -0.080 -0.074 -0.0340 -0.2119 0.9767 12 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 -0.0592 0.9760 0.2097 Bcc 0.0029 0.385 0.137 0.129 0.9977 0.0507 0.0457 Baa -0.0012 -0.644 -0.230 -0.215 0.0192 -0.0519 0.9985 13 H(1) Bbb -0.0010 -0.514 -0.183 -0.171 -0.0495 0.9974 0.0528 Bcc 0.0022 1.158 0.413 0.386 0.9986 0.0504 -0.0166 Baa -0.0010 -0.538 -0.192 -0.179 0.2409 0.9494 -0.2016 14 H(1) Bbb -0.0009 -0.483 -0.172 -0.161 -0.1916 0.2501 0.9491 Bcc 0.0019 1.020 0.364 0.340 0.9515 -0.1900 0.2421 Baa -0.0008 -0.402 -0.144 -0.134 -0.0391 -0.5844 0.8105 15 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 0.2394 0.7820 0.5754 Bcc 0.0014 0.726 0.259 0.242 0.9701 -0.2165 -0.1093 Baa -0.8750 63.317 22.593 21.120 0.0719 0.8533 -0.5164 16 O(17) Bbb -0.7897 57.142 20.390 19.060 0.7776 -0.3722 -0.5068 Bcc 1.6647 -120.458 -42.983 -40.181 0.6247 0.3651 0.6903 Baa -1.5122 109.424 39.045 36.500 -0.3321 0.9225 -0.1966 17 O(17) Bbb -1.4653 106.029 37.834 35.368 0.7044 0.1040 -0.7021 Bcc 2.9776 -215.453 -76.879 -71.868 0.6273 0.3717 0.6844 Baa -0.0216 1.563 0.558 0.522 -0.0803 0.7520 0.6543 18 O(17) Bbb -0.0187 1.353 0.483 0.451 0.0280 -0.6545 0.7556 Bcc 0.0403 -2.916 -1.040 -0.973 0.9964 0.0790 0.0314 Baa -0.0071 0.517 0.185 0.172 0.6260 -0.2513 0.7382 19 O(17) Bbb -0.0015 0.111 0.040 0.037 0.1139 0.9660 0.2322 Bcc 0.0087 -0.628 -0.224 -0.210 0.7714 0.0613 -0.6333 Baa -0.0110 -5.880 -2.098 -1.962 -0.5961 0.7709 -0.2247 20 H(1) Bbb -0.0108 -5.780 -2.062 -1.928 0.2597 0.4499 0.8545 Bcc 0.0219 11.660 4.161 3.889 0.7598 0.4510 -0.4683 --------------------------------------------------------------------------------- 1\1\GINC-NODE228\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.3442677 652,2.6657735997,0.8633955026\C,1.0711863745,2.170268253,0.2239172331\ H,0.9605684109,2.5542061255,-0.790344483\H,2.0666110921,2.4218573961,0 .5846301008\C,0.8672181623,0.6712910557,0.2655651576\H,0.9259785402,0. 2917074033,1.2849368218\C,-0.4349411858,0.2044238081,-0.3941631008\H,- 0.4484931352,0.5621657081,-1.4285026722\C,-1.667399213,0.717634171,0.3 46589569\H,-1.6599759501,1.8080348439,0.3145923995\H,-1.5964052414,0.4 261953592,1.3959018041\C,-2.9665227399,0.1978572574,-0.2531428382\H,-3 .0176800753,-0.8870120095,-0.1893913974\H,-3.0522742836,0.4760234908,- 1.3047868956\H,-3.8235674848,0.6135208606,0.275295462\O,1.999618976,0. 0987478735,-0.4472061863\O,2.2765533109,-1.1137642594,-0.0684077715\O, -0.4557751109,-1.1982326508,-0.579422151\O,-0.4106519814,-1.8415353872 ,0.690223633\H,0.5381157692,-2.023880899,0.7557098125\\Version=EM64L-G 09RevD.01\State=2-A\HF=-497.8655526\S2=0.754596\S2-1=0.\S2A=0.750014\R MSD=6.487e-09\RMSF=3.836e-06\Dipole=-0.262229,1.3610714,0.4099887\Quad rupole=-2.1185776,0.7695269,1.3490507,-0.1419778,1.9026635,-0.8264215\ PG=C01 [X(C5H11O4)]\\@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 3 days 4 hours 56 minutes 10.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 21:13:57 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3442677652,2.6657735997,0.8633955026 C,0,1.0711863745,2.170268253,0.2239172331 H,0,0.9605684109,2.5542061255,-0.790344483 H,0,2.0666110921,2.4218573961,0.5846301008 C,0,0.8672181623,0.6712910557,0.2655651576 H,0,0.9259785402,0.2917074033,1.2849368218 C,0,-0.4349411858,0.2044238081,-0.3941631008 H,0,-0.4484931352,0.5621657081,-1.4285026722 C,0,-1.667399213,0.717634171,0.346589569 H,0,-1.6599759501,1.8080348439,0.3145923995 H,0,-1.5964052414,0.4261953592,1.3959018041 C,0,-2.9665227399,0.1978572574,-0.2531428382 H,0,-3.0176800753,-0.8870120095,-0.1893913974 H,0,-3.0522742836,0.4760234908,-1.3047868956 H,0,-3.8235674848,0.6135208606,0.275295462 O,0,1.999618976,0.0987478735,-0.4472061863 O,0,2.2765533109,-1.1137642594,-0.0684077715 O,0,-0.4557751109,-1.1982326508,-0.579422151 O,0,-0.4106519814,-1.8415353872,0.690223633 H,0,0.5381157692,-2.023880899,0.7557098125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5134 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5326 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4554 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5268 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.415 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5224 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0879 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3001 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.424 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9683 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5888 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1281 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1819 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6502 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.1479 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0689 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.3229 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8534 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 105.7422 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.0294 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.2148 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 109.2948 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5266 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.0003 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 111.7675 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.7934 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 101.542 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 112.6342 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.4371 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.9178 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.517 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1386 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.6045 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0667 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9471 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.0817 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.4885 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8773 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.3662 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.965 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.9497 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.3058 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.1606 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.6361 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 68.4359 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -171.5636 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.0564 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -51.9843 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.0161 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 62.5213 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -172.4066 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.4062 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 56.6634 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -64.7079 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 167.8273 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -177.578 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.0507 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -66.4141 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -61.3126 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.3161 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) 49.8514 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 154.0954 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 35.7089 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -82.9587 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 61.7654 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -54.5058 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -176.8305 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -58.8735 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -175.1447 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) 62.5306 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -171.2353 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) 72.4935 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) -49.8311 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 63.1614 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) 178.6764 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -63.9617 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 61.948 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -58.0424 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -177.8395 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.3158 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 62.6938 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -57.1033 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -59.7259 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -179.7163 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 60.4867 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) -96.4938 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 0.344268 2.665774 0.863396 2 6 0 1.071186 2.170268 0.223917 3 1 0 0.960568 2.554206 -0.790344 4 1 0 2.066611 2.421857 0.584630 5 6 0 0.867218 0.671291 0.265565 6 1 0 0.925979 0.291707 1.284937 7 6 0 -0.434941 0.204424 -0.394163 8 1 0 -0.448493 0.562166 -1.428503 9 6 0 -1.667399 0.717634 0.346590 10 1 0 -1.659976 1.808035 0.314592 11 1 0 -1.596405 0.426195 1.395902 12 6 0 -2.966523 0.197857 -0.253143 13 1 0 -3.017680 -0.887012 -0.189391 14 1 0 -3.052274 0.476023 -1.304787 15 1 0 -3.823567 0.613521 0.275295 16 8 0 1.999619 0.098748 -0.447206 17 8 0 2.276553 -1.113764 -0.068408 18 8 0 -0.455775 -1.198233 -0.579422 19 8 0 -0.410652 -1.841535 0.690224 20 1 0 0.538116 -2.023881 0.755710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087598 0.000000 3 H 1.768369 1.090125 0.000000 4 H 1.761724 1.088247 1.769577 0.000000 5 C 2.146821 1.513364 2.160794 2.145886 0.000000 6 H 2.480378 2.162369 3.070324 2.515753 1.089337 7 C 2.871735 2.552447 2.761500 3.483219 1.532588 8 H 3.210363 2.761505 2.522087 3.719799 2.147759 9 C 2.847655 3.102426 3.401739 4.111432 2.536336 10 H 2.248087 2.756571 2.940223 3.786443 2.771516 11 H 3.010894 3.395789 3.980731 4.249531 2.721612 12 C 4.277687 4.518970 4.611183 5.566011 3.897533 13 H 5.003333 5.122169 5.294298 6.115369 4.210431 14 H 4.586122 4.712784 4.548230 5.793026 4.226885 15 H 4.682783 5.136606 5.271604 6.169277 4.691151 16 O 3.323776 2.367190 2.688242 2.542835 1.455397 17 O 4.345905 3.510446 3.963208 3.601549 2.298736 18 O 4.201468 3.784675 4.016381 4.563168 2.441195 19 O 4.573371 4.302076 4.836824 4.931987 2.850892 20 H 4.694894 4.261203 4.850529 4.704270 2.759076 6 7 8 9 10 6 H 0.000000 7 C 2.163122 0.000000 8 H 3.053698 1.094542 0.000000 9 C 2.790612 1.526778 2.158901 0.000000 10 H 3.150869 2.138834 2.461353 1.090895 0.000000 11 H 2.528403 2.145347 3.051795 1.091345 1.755777 12 C 4.186414 2.535515 2.802617 1.522356 2.149898 13 H 4.372124 2.811353 3.199412 2.164584 3.059516 14 H 4.750488 2.784499 2.608142 2.168709 2.516970 15 H 4.866326 3.478264 3.781097 2.159857 2.471748 16 O 2.047012 2.437430 2.677863 3.802651 4.110308 17 O 2.372961 3.032481 3.476274 4.368181 4.917302 18 O 2.757716 1.414991 1.954480 2.448689 3.359614 19 O 2.586695 2.315693 3.204405 2.871732 3.875729 20 H 2.406755 2.689682 3.525878 3.542256 4.439569 11 12 13 14 15 11 H 0.000000 12 C 2.156086 0.000000 13 H 2.501538 1.087944 0.000000 14 H 3.068511 1.091185 1.761582 0.000000 15 H 2.500220 1.089288 1.765499 1.763649 0.000000 16 O 4.054092 4.970920 5.119715 5.138035 5.890374 17 O 4.417634 5.407802 5.300468 5.696706 6.349261 18 O 2.800305 2.891259 2.610046 3.173499 3.918548 19 O 2.654542 3.403166 2.912290 4.040955 4.224625 20 H 3.311933 4.270409 3.850892 4.835915 5.119665 16 17 18 19 20 16 O 0.000000 17 O 1.300141 0.000000 18 O 2.780036 2.780987 0.000000 19 O 3.296643 2.885523 1.424035 0.000000 20 H 2.844038 2.128297 1.857980 0.968348 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 0.360595 2.669813 0.840025 2 6 0 1.084964 2.164266 0.205533 3 1 0 0.975733 2.538055 -0.812663 4 1 0 2.081682 2.415008 0.563250 5 6 0 0.874073 0.666769 0.262968 6 1 0 0.931469 0.297628 1.286245 7 6 0 -0.430489 0.199049 -0.391387 8 1 0 -0.442785 0.545984 -1.429417 9 6 0 -1.660271 0.725705 0.344359 10 1 0 -1.647811 1.815664 0.300925 11 1 0 -1.590222 0.444960 1.396646 12 6 0 -2.962019 0.205694 -0.249449 13 1 0 -3.018175 -0.878198 -0.174306 14 1 0 -3.046889 0.473212 -1.303924 15 1 0 -3.816926 0.630844 0.274890 16 8 0 2.003535 0.081541 -0.444142 17 8 0 2.274998 -1.128202 -0.052741 18 8 0 -0.457890 -1.205361 -0.561918 19 8 0 -0.415255 -1.835517 0.714390 20 1 0 0.532683 -2.021561 0.781464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2318323 1.2845596 0.9079071 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.8609526801 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.8483978007 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-p18.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) = -497.865552572 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 0.10701236D+03 **** Warning!!: The largest beta MO coefficient is 0.10451867D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.52D+01 1.46D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D+01 4.01D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.13D-01 1.31D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-02 1.43D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.63D-04 1.29D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.46D-06 8.46D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-08 1.08D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.08D-10 9.61D-07. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.96D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.82D-14 8.33D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.48D-15 3.59D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 5.12D-15 4.60D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 482 with 63 vectors. Isotropic polarizability for W= 0.000000 82.52 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 -- -19.38376 -19.33438 -19.31623 -19.30527 -10.36696 Alpha occ. eigenvalues -- -10.35763 -10.30426 -10.29576 -10.27678 -1.31969 Alpha occ. eigenvalues -- -1.23878 -1.03014 -0.99635 -0.89753 -0.85918 Alpha occ. eigenvalues -- -0.79353 -0.73057 -0.69905 -0.63712 -0.62814 Alpha occ. eigenvalues -- -0.61609 -0.59036 -0.57470 -0.54990 -0.53285 Alpha occ. eigenvalues -- -0.52336 -0.50854 -0.49894 -0.47738 -0.46416 Alpha occ. eigenvalues -- -0.45461 -0.44030 -0.43002 -0.38830 -0.38546 Alpha occ. eigenvalues -- -0.37501 -0.35489 Alpha virt. eigenvalues -- 0.02625 0.03386 0.03664 0.04337 0.05201 Alpha virt. eigenvalues -- 0.05679 0.05945 0.06132 0.06876 0.07927 Alpha virt. eigenvalues -- 0.08158 0.09614 0.10226 0.10740 0.11528 Alpha virt. eigenvalues -- 0.11611 0.11689 0.12182 0.12597 0.13093 Alpha virt. eigenvalues -- 0.13388 0.14080 0.14344 0.14585 0.15258 Alpha virt. eigenvalues -- 0.15558 0.15941 0.16120 0.16759 0.17656 Alpha virt. eigenvalues -- 0.18020 0.19081 0.19682 0.20195 0.20561 Alpha virt. eigenvalues -- 0.21325 0.21562 0.22188 0.22407 0.22916 Alpha virt. eigenvalues -- 0.23547 0.23924 0.25344 0.25504 0.26039 Alpha virt. eigenvalues -- 0.26148 0.26635 0.27114 0.27486 0.27790 Alpha virt. eigenvalues -- 0.28375 0.28909 0.28959 0.29805 0.30072 Alpha virt. eigenvalues -- 0.30999 0.31556 0.32125 0.32241 0.33014 Alpha virt. eigenvalues -- 0.33492 0.34449 0.34580 0.34968 0.35480 Alpha virt. eigenvalues -- 0.35602 0.36474 0.37053 0.37426 0.38191 Alpha virt. eigenvalues -- 0.38802 0.38871 0.39260 0.39523 0.40205 Alpha virt. eigenvalues -- 0.40930 0.41089 0.41585 0.41999 0.42627 Alpha virt. eigenvalues -- 0.42874 0.43534 0.43717 0.44169 0.44769 Alpha virt. eigenvalues -- 0.45161 0.45634 0.46551 0.46930 0.47429 Alpha virt. eigenvalues -- 0.47944 0.48002 0.48909 0.49648 0.50410 Alpha virt. eigenvalues -- 0.50742 0.51112 0.51516 0.52826 0.52999 Alpha virt. eigenvalues -- 0.53514 0.54257 0.55124 0.55370 0.55916 Alpha virt. eigenvalues -- 0.56601 0.56741 0.57209 0.58375 0.58763 Alpha virt. eigenvalues -- 0.59166 0.59418 0.60182 0.60999 0.61196 Alpha virt. eigenvalues -- 0.61944 0.62472 0.62971 0.64146 0.64706 Alpha virt. eigenvalues -- 0.65186 0.66071 0.67552 0.68244 0.69751 Alpha virt. eigenvalues -- 0.70276 0.71238 0.71870 0.72326 0.73176 Alpha virt. eigenvalues -- 0.74231 0.74837 0.74972 0.76350 0.76919 Alpha virt. eigenvalues -- 0.77621 0.78211 0.78605 0.79707 0.80071 Alpha virt. eigenvalues -- 0.80427 0.80879 0.81457 0.82443 0.83739 Alpha virt. eigenvalues -- 0.84455 0.84605 0.85033 0.85165 0.85708 Alpha virt. eigenvalues -- 0.86243 0.86783 0.87773 0.88151 0.88892 Alpha virt. eigenvalues -- 0.89593 0.90174 0.91120 0.91294 0.92020 Alpha virt. eigenvalues -- 0.92508 0.93655 0.94593 0.95022 0.95652 Alpha virt. eigenvalues -- 0.96265 0.96512 0.96936 0.97507 0.98323 Alpha virt. eigenvalues -- 0.99170 1.00145 1.01300 1.01761 1.02287 Alpha virt. eigenvalues -- 1.03060 1.03523 1.04133 1.04354 1.05191 Alpha virt. eigenvalues -- 1.05957 1.06328 1.06891 1.07410 1.07699 Alpha virt. eigenvalues -- 1.08501 1.09245 1.09539 1.10365 1.11265 Alpha virt. eigenvalues -- 1.12126 1.12565 1.12651 1.13622 1.15226 Alpha virt. eigenvalues -- 1.15675 1.16352 1.17314 1.17509 1.18296 Alpha virt. eigenvalues -- 1.20143 1.20411 1.21641 1.22811 1.22984 Alpha virt. eigenvalues -- 1.23366 1.24969 1.26055 1.26415 1.27199 Alpha virt. eigenvalues -- 1.27462 1.28112 1.29026 1.29886 1.30850 Alpha virt. eigenvalues -- 1.31380 1.32286 1.33779 1.33957 1.34472 Alpha virt. eigenvalues -- 1.35515 1.36643 1.37619 1.37959 1.38117 Alpha virt. eigenvalues -- 1.38450 1.40260 1.40761 1.41875 1.42392 Alpha virt. eigenvalues -- 1.43757 1.44442 1.44769 1.46724 1.47566 Alpha virt. eigenvalues -- 1.47794 1.49503 1.50181 1.51021 1.51188 Alpha virt. eigenvalues -- 1.51744 1.52619 1.53123 1.54612 1.55231 Alpha virt. eigenvalues -- 1.56294 1.56801 1.57394 1.57797 1.58277 Alpha virt. eigenvalues -- 1.59850 1.60032 1.60572 1.61330 1.61759 Alpha virt. eigenvalues -- 1.62911 1.63307 1.63979 1.64384 1.64927 Alpha virt. eigenvalues -- 1.65765 1.66679 1.67394 1.68119 1.69592 Alpha virt. eigenvalues -- 1.70754 1.71504 1.71735 1.72544 1.72780 Alpha virt. eigenvalues -- 1.74217 1.74862 1.75840 1.76281 1.76394 Alpha virt. eigenvalues -- 1.77892 1.78741 1.79466 1.80068 1.80909 Alpha virt. eigenvalues -- 1.81688 1.82144 1.83227 1.84756 1.85528 Alpha virt. eigenvalues -- 1.86222 1.87092 1.87851 1.90111 1.91103 Alpha virt. eigenvalues -- 1.91937 1.92207 1.92665 1.93901 1.95615 Alpha virt. eigenvalues -- 1.96304 1.97435 1.98439 1.99665 2.00203 Alpha virt. eigenvalues -- 2.01843 2.02230 2.02564 2.03551 2.06094 Alpha virt. eigenvalues -- 2.06802 2.07694 2.08676 2.09949 2.11228 Alpha virt. eigenvalues -- 2.12174 2.12767 2.13081 2.14521 2.15368 Alpha virt. eigenvalues -- 2.17169 2.17696 2.18630 2.18760 2.20296 Alpha virt. eigenvalues -- 2.20880 2.22128 2.23865 2.24444 2.24956 Alpha virt. eigenvalues -- 2.25223 2.26599 2.27837 2.28986 2.30887 Alpha virt. eigenvalues -- 2.31848 2.33485 2.34466 2.36325 2.36627 Alpha virt. eigenvalues -- 2.37410 2.39561 2.40229 2.42197 2.43667 Alpha virt. eigenvalues -- 2.44820 2.46080 2.46801 2.49052 2.49908 Alpha virt. eigenvalues -- 2.51217 2.53451 2.56175 2.57167 2.58738 Alpha virt. eigenvalues -- 2.60189 2.62089 2.62834 2.67001 2.67827 Alpha virt. eigenvalues -- 2.70217 2.70394 2.71932 2.72913 2.76672 Alpha virt. eigenvalues -- 2.77224 2.78645 2.81098 2.82527 2.83866 Alpha virt. eigenvalues -- 2.86602 2.87078 2.89248 2.91349 2.92300 Alpha virt. eigenvalues -- 2.97517 2.98281 2.99707 3.01676 3.02449 Alpha virt. eigenvalues -- 3.03294 3.07313 3.08309 3.11030 3.12202 Alpha virt. eigenvalues -- 3.14545 3.16000 3.18383 3.20762 3.20927 Alpha virt. eigenvalues -- 3.22068 3.24105 3.24911 3.25159 3.27135 Alpha virt. eigenvalues -- 3.28527 3.30333 3.31916 3.34828 3.35191 Alpha virt. eigenvalues -- 3.37070 3.38564 3.40338 3.41760 3.43743 Alpha virt. eigenvalues -- 3.44334 3.44812 3.46544 3.48019 3.48646 Alpha virt. eigenvalues -- 3.49148 3.50401 3.52033 3.53280 3.54150 Alpha virt. eigenvalues -- 3.57045 3.57240 3.58842 3.60536 3.62185 Alpha virt. eigenvalues -- 3.62843 3.64994 3.66212 3.66829 3.68757 Alpha virt. eigenvalues -- 3.69527 3.70443 3.72178 3.72770 3.73984 Alpha virt. eigenvalues -- 3.74776 3.76479 3.76701 3.78111 3.79225 Alpha virt. eigenvalues -- 3.80874 3.81710 3.83638 3.84909 3.85864 Alpha virt. eigenvalues -- 3.86359 3.88274 3.90600 3.94165 3.94831 Alpha virt. eigenvalues -- 3.95800 3.96730 3.97360 3.99613 4.01098 Alpha virt. eigenvalues -- 4.02012 4.02748 4.03644 4.06293 4.06886 Alpha virt. eigenvalues -- 4.08924 4.09613 4.10121 4.12207 4.13103 Alpha virt. eigenvalues -- 4.15980 4.16384 4.16797 4.17959 4.20792 Alpha virt. eigenvalues -- 4.21422 4.22657 4.24135 4.26809 4.27503 Alpha virt. eigenvalues -- 4.29367 4.31706 4.33343 4.34678 4.35997 Alpha virt. eigenvalues -- 4.37344 4.38843 4.39838 4.40338 4.44050 Alpha virt. eigenvalues -- 4.45239 4.46762 4.47246 4.48970 4.50313 Alpha virt. eigenvalues -- 4.51869 4.53015 4.55180 4.55343 4.58085 Alpha virt. eigenvalues -- 4.58740 4.60687 4.62359 4.63316 4.64758 Alpha virt. eigenvalues -- 4.65911 4.67368 4.68044 4.71285 4.71525 Alpha virt. eigenvalues -- 4.72800 4.74757 4.76035 4.79842 4.82030 Alpha virt. eigenvalues -- 4.83284 4.85839 4.87083 4.88263 4.89685 Alpha virt. eigenvalues -- 4.91625 4.92848 4.94077 4.95980 4.97460 Alpha virt. eigenvalues -- 4.98720 5.01593 5.02173 5.04211 5.06102 Alpha virt. eigenvalues -- 5.06868 5.08896 5.11064 5.12057 5.12918 Alpha virt. eigenvalues -- 5.13590 5.15889 5.17764 5.19499 5.20320 Alpha virt. eigenvalues -- 5.21107 5.23445 5.24010 5.25379 5.26833 Alpha virt. eigenvalues -- 5.29348 5.30357 5.31813 5.34009 5.40212 Alpha virt. eigenvalues -- 5.41570 5.42989 5.45076 5.46492 5.48161 Alpha virt. eigenvalues -- 5.51643 5.53600 5.54187 5.55590 5.59049 Alpha virt. eigenvalues -- 5.60523 5.61257 5.67698 5.69904 5.71160 Alpha virt. eigenvalues -- 5.77337 5.78454 5.81920 5.85030 5.89309 Alpha virt. eigenvalues -- 5.90219 5.93878 5.94405 5.94914 5.97284 Alpha virt. eigenvalues -- 5.99292 6.02106 6.04136 6.08683 6.12186 Alpha virt. eigenvalues -- 6.20788 6.21012 6.22914 6.26788 6.27982 Alpha virt. eigenvalues -- 6.33602 6.39410 6.40283 6.43088 6.46075 Alpha virt. eigenvalues -- 6.48373 6.50123 6.51559 6.52337 6.54326 Alpha virt. eigenvalues -- 6.57288 6.58433 6.60327 6.63826 6.64656 Alpha virt. eigenvalues -- 6.67389 6.69793 6.72405 6.74670 6.80052 Alpha virt. eigenvalues -- 6.81949 6.83280 6.87700 6.94374 6.95800 Alpha virt. eigenvalues -- 6.96170 6.98582 7.02003 7.02528 7.05211 Alpha virt. eigenvalues -- 7.07567 7.12153 7.14067 7.15336 7.19584 Alpha virt. eigenvalues -- 7.22956 7.26598 7.28812 7.34067 7.40048 Alpha virt. eigenvalues -- 7.44557 7.47085 7.52611 7.68202 7.75209 Alpha virt. eigenvalues -- 7.82001 7.86785 7.95308 8.25831 8.37743 Alpha virt. eigenvalues -- 8.40534 13.64420 15.25645 15.55964 15.69320 Alpha virt. eigenvalues -- 17.39682 17.51595 17.73587 18.08504 19.17211 Beta occ. eigenvalues -- -19.37465 -19.31776 -19.31608 -19.30529 -10.36728 Beta occ. eigenvalues -- -10.35733 -10.30420 -10.29568 -10.27677 -1.29159 Beta occ. eigenvalues -- -1.23821 -1.02626 -0.97312 -0.89163 -0.84930 Beta occ. eigenvalues -- -0.79239 -0.72558 -0.69722 -0.62663 -0.61749 Beta occ. eigenvalues -- -0.60061 -0.58138 -0.56594 -0.53207 -0.52270 Beta occ. eigenvalues -- -0.51172 -0.50386 -0.49054 -0.47619 -0.46247 Beta occ. eigenvalues -- -0.44637 -0.43593 -0.42770 -0.38374 -0.36593 Beta occ. eigenvalues -- -0.35888 Beta virt. eigenvalues -- -0.04244 0.02630 0.03415 0.03663 0.04388 Beta virt. eigenvalues -- 0.05201 0.05694 0.05999 0.06149 0.06894 Beta virt. eigenvalues -- 0.07992 0.08165 0.09630 0.10243 0.10762 Beta virt. eigenvalues -- 0.11534 0.11662 0.11776 0.12216 0.12700 Beta virt. eigenvalues -- 0.13121 0.13431 0.14319 0.14462 0.14659 Beta virt. eigenvalues -- 0.15293 0.15601 0.15964 0.16204 0.16767 Beta virt. eigenvalues -- 0.17780 0.18086 0.19187 0.19698 0.20227 Beta virt. eigenvalues -- 0.20740 0.21401 0.21633 0.22419 0.22485 Beta virt. eigenvalues -- 0.23193 0.23624 0.24000 0.25581 0.25701 Beta virt. eigenvalues -- 0.26119 0.26350 0.26737 0.27221 0.27546 Beta virt. eigenvalues -- 0.27839 0.28440 0.28948 0.29064 0.29861 Beta virt. eigenvalues -- 0.30359 0.31030 0.31686 0.32146 0.32281 Beta virt. eigenvalues -- 0.33043 0.33525 0.34477 0.34596 0.34998 Beta virt. eigenvalues -- 0.35529 0.35633 0.36501 0.37068 0.37480 Beta virt. eigenvalues -- 0.38287 0.38827 0.38887 0.39272 0.39581 Beta virt. eigenvalues -- 0.40270 0.40933 0.41132 0.41678 0.42026 Beta virt. eigenvalues -- 0.42643 0.42914 0.43595 0.43742 0.44238 Beta virt. eigenvalues -- 0.44780 0.45197 0.45638 0.46580 0.46957 Beta virt. eigenvalues -- 0.47437 0.47973 0.48013 0.48948 0.49692 Beta virt. eigenvalues -- 0.50464 0.50761 0.51143 0.51548 0.52846 Beta virt. eigenvalues -- 0.53054 0.53522 0.54265 0.55152 0.55442 Beta virt. eigenvalues -- 0.55975 0.56629 0.56781 0.57278 0.58394 Beta virt. eigenvalues -- 0.58780 0.59196 0.59470 0.60260 0.61068 Beta virt. eigenvalues -- 0.61275 0.61996 0.62479 0.62985 0.64161 Beta virt. eigenvalues -- 0.64878 0.65223 0.66268 0.67591 0.68340 Beta virt. eigenvalues -- 0.69767 0.70338 0.71265 0.72020 0.72395 Beta virt. eigenvalues -- 0.73257 0.74374 0.74885 0.75003 0.76378 Beta virt. eigenvalues -- 0.76969 0.77891 0.78267 0.78721 0.79775 Beta virt. eigenvalues -- 0.80087 0.80648 0.80961 0.81585 0.82488 Beta virt. eigenvalues -- 0.83859 0.84520 0.84662 0.85089 0.85344 Beta virt. eigenvalues -- 0.85728 0.86275 0.86817 0.87826 0.88257 Beta virt. eigenvalues -- 0.88917 0.89653 0.90242 0.91172 0.91357 Beta virt. eigenvalues -- 0.92064 0.92544 0.93684 0.94722 0.95120 Beta virt. eigenvalues -- 0.95708 0.96441 0.96560 0.97030 0.97544 Beta virt. eigenvalues -- 0.98340 0.99291 1.00216 1.01341 1.01914 Beta virt. eigenvalues -- 1.02326 1.03125 1.03594 1.04366 1.04458 Beta virt. eigenvalues -- 1.05213 1.06032 1.06407 1.06982 1.07446 Beta virt. eigenvalues -- 1.07722 1.08561 1.09315 1.09587 1.10436 Beta virt. eigenvalues -- 1.11378 1.12199 1.12614 1.12702 1.13665 Beta virt. eigenvalues -- 1.15315 1.15693 1.16497 1.17352 1.17601 Beta virt. eigenvalues -- 1.18340 1.20195 1.20469 1.21664 1.22810 Beta virt. eigenvalues -- 1.23042 1.23401 1.24988 1.26065 1.26464 Beta virt. eigenvalues -- 1.27251 1.27508 1.28155 1.29192 1.29949 Beta virt. eigenvalues -- 1.30962 1.31615 1.32349 1.33830 1.34089 Beta virt. eigenvalues -- 1.34534 1.35658 1.36656 1.37725 1.38009 Beta virt. eigenvalues -- 1.38196 1.38534 1.40294 1.40832 1.41934 Beta virt. eigenvalues -- 1.42679 1.43955 1.44494 1.44898 1.46755 Beta virt. eigenvalues -- 1.47585 1.47862 1.49615 1.50209 1.51063 Beta virt. eigenvalues -- 1.51241 1.51850 1.52697 1.53228 1.54657 Beta virt. eigenvalues -- 1.55306 1.56352 1.56851 1.57470 1.57825 Beta virt. eigenvalues -- 1.58313 1.59865 1.60095 1.60640 1.61392 Beta virt. eigenvalues -- 1.61823 1.62983 1.63371 1.64023 1.64420 Beta virt. eigenvalues -- 1.64975 1.65797 1.66817 1.67453 1.68185 Beta virt. eigenvalues -- 1.69658 1.70769 1.71563 1.71800 1.72587 Beta virt. eigenvalues -- 1.72906 1.74261 1.74978 1.75878 1.76370 Beta virt. eigenvalues -- 1.76509 1.77982 1.78835 1.79531 1.80130 Beta virt. eigenvalues -- 1.80994 1.81779 1.82386 1.83315 1.84829 Beta virt. eigenvalues -- 1.85615 1.86279 1.87257 1.87916 1.90206 Beta virt. eigenvalues -- 1.91245 1.92043 1.92295 1.92729 1.93997 Beta virt. eigenvalues -- 1.95719 1.96486 1.97572 1.98589 1.99774 Beta virt. eigenvalues -- 2.00285 2.01907 2.02300 2.02821 2.03741 Beta virt. eigenvalues -- 2.06231 2.06963 2.08236 2.08802 2.10245 Beta virt. eigenvalues -- 2.11539 2.12719 2.12958 2.13358 2.14750 Beta virt. eigenvalues -- 2.15487 2.17620 2.17916 2.18815 2.19275 Beta virt. eigenvalues -- 2.20552 2.21009 2.22270 2.24236 2.24864 Beta virt. eigenvalues -- 2.25267 2.25749 2.26979 2.28281 2.29149 Beta virt. eigenvalues -- 2.31035 2.32313 2.33766 2.34791 2.36572 Beta virt. eigenvalues -- 2.36840 2.37739 2.39715 2.40486 2.42368 Beta virt. eigenvalues -- 2.44117 2.45010 2.46367 2.47028 2.49278 Beta virt. eigenvalues -- 2.50153 2.51542 2.53709 2.56419 2.57506 Beta virt. eigenvalues -- 2.59137 2.60474 2.62196 2.63036 2.67250 Beta virt. eigenvalues -- 2.68260 2.70489 2.70685 2.72063 2.73048 Beta virt. eigenvalues -- 2.76884 2.77385 2.78846 2.81338 2.82766 Beta virt. eigenvalues -- 2.84100 2.87037 2.87250 2.89528 2.91497 Beta virt. eigenvalues -- 2.92542 2.97830 2.98512 3.00023 3.01832 Beta virt. eigenvalues -- 3.02624 3.03674 3.07405 3.08483 3.11282 Beta virt. eigenvalues -- 3.12698 3.14629 3.16086 3.18538 3.20901 Beta virt. eigenvalues -- 3.20985 3.22369 3.24491 3.25061 3.25263 Beta virt. eigenvalues -- 3.27242 3.28935 3.30833 3.32014 3.35227 Beta virt. eigenvalues -- 3.35295 3.37561 3.38660 3.40582 3.41927 Beta virt. eigenvalues -- 3.43821 3.44398 3.44870 3.46597 3.48073 Beta virt. eigenvalues -- 3.48803 3.49344 3.50454 3.52096 3.53379 Beta virt. eigenvalues -- 3.54254 3.57184 3.57290 3.58910 3.60583 Beta virt. eigenvalues -- 3.62304 3.62896 3.65072 3.66247 3.66903 Beta virt. eigenvalues -- 3.68790 3.69562 3.70496 3.72211 3.72788 Beta virt. eigenvalues -- 3.74037 3.74827 3.76506 3.76764 3.78164 Beta virt. eigenvalues -- 3.79278 3.80938 3.81761 3.83700 3.84985 Beta virt. eigenvalues -- 3.85880 3.86399 3.88374 3.90663 3.94259 Beta virt. eigenvalues -- 3.94865 3.95855 3.96830 3.97499 3.99656 Beta virt. eigenvalues -- 4.01119 4.02089 4.02910 4.03698 4.06387 Beta virt. eigenvalues -- 4.06984 4.08966 4.09661 4.10230 4.12278 Beta virt. eigenvalues -- 4.13341 4.16056 4.16592 4.16895 4.18048 Beta virt. eigenvalues -- 4.20914 4.21551 4.22796 4.24166 4.26991 Beta virt. eigenvalues -- 4.27556 4.29576 4.31901 4.33554 4.35069 Beta virt. eigenvalues -- 4.36181 4.37449 4.39428 4.39900 4.41429 Beta virt. eigenvalues -- 4.44199 4.45479 4.47304 4.47403 4.49131 Beta virt. eigenvalues -- 4.50465 4.51990 4.53462 4.55280 4.55558 Beta virt. eigenvalues -- 4.58119 4.58926 4.60992 4.62564 4.63503 Beta virt. eigenvalues -- 4.64794 4.66016 4.67512 4.68254 4.71560 Beta virt. eigenvalues -- 4.72096 4.73075 4.75027 4.76343 4.80357 Beta virt. eigenvalues -- 4.82236 4.83437 4.85981 4.87257 4.88459 Beta virt. eigenvalues -- 4.89759 4.91811 4.93174 4.94196 4.96046 Beta virt. eigenvalues -- 4.97536 4.98919 5.01670 5.02287 5.04280 Beta virt. eigenvalues -- 5.06193 5.06962 5.08943 5.11144 5.12200 Beta virt. eigenvalues -- 5.13061 5.13653 5.16071 5.17873 5.19555 Beta virt. eigenvalues -- 5.20383 5.21159 5.23517 5.24114 5.25449 Beta virt. eigenvalues -- 5.26903 5.29385 5.30468 5.31841 5.34055 Beta virt. eigenvalues -- 5.40277 5.41636 5.43000 5.45106 5.46607 Beta virt. eigenvalues -- 5.48185 5.51789 5.53630 5.54314 5.55661 Beta virt. eigenvalues -- 5.59125 5.60602 5.61336 5.67847 5.70044 Beta virt. eigenvalues -- 5.71235 5.77352 5.78583 5.82235 5.85779 Beta virt. eigenvalues -- 5.89717 5.90948 5.94287 5.94891 5.95400 Beta virt. eigenvalues -- 5.97863 5.99325 6.02669 6.04187 6.09437 Beta virt. eigenvalues -- 6.12396 6.21223 6.22057 6.23713 6.28435 Beta virt. eigenvalues -- 6.30287 6.34508 6.40852 6.41320 6.44753 Beta virt. eigenvalues -- 6.47678 6.49150 6.51122 6.51603 6.53118 Beta virt. eigenvalues -- 6.55303 6.57534 6.58916 6.60662 6.65107 Beta virt. eigenvalues -- 6.66317 6.68126 6.70261 6.73829 6.75578 Beta virt. eigenvalues -- 6.82409 6.84228 6.84999 6.91217 6.95300 Beta virt. eigenvalues -- 6.96740 6.97253 6.99985 7.02968 7.04205 Beta virt. eigenvalues -- 7.06674 7.08457 7.12389 7.14918 7.17602 Beta virt. eigenvalues -- 7.20681 7.24273 7.27588 7.31316 7.34320 Beta virt. eigenvalues -- 7.41611 7.45148 7.48909 7.53431 7.68284 Beta virt. eigenvalues -- 7.75282 7.82557 7.87275 7.96511 8.25895 Beta virt. eigenvalues -- 8.38506 8.40735 13.67227 15.26969 15.56101 Beta virt. eigenvalues -- 15.69351 17.39682 17.51595 17.73625 18.08517 Beta virt. eigenvalues -- 19.17219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.373821 0.320261 -0.033074 -0.014111 0.020463 0.014043 2 C 0.320261 6.399267 0.400185 0.558610 -0.372214 -0.200854 3 H -0.033074 0.400185 0.439425 -0.016097 0.006664 0.011323 4 H -0.014111 0.558610 -0.016097 0.470891 -0.117725 -0.078726 5 C 0.020463 -0.372214 0.006664 -0.117725 6.018305 0.387370 6 H 0.014043 -0.200854 0.011323 -0.078726 0.387370 0.786079 7 C 0.012270 0.057387 -0.066224 0.015189 -0.251403 -0.158123 8 H 0.012647 -0.059634 -0.039260 -0.001041 -0.125653 -0.011805 9 C -0.000250 0.008021 0.011396 0.002577 0.127035 -0.037982 10 H -0.009465 -0.017682 -0.001772 -0.000225 -0.044488 0.010278 11 H 0.001069 0.010916 -0.001946 0.004773 -0.004882 -0.057342 12 C -0.002031 0.010925 0.002789 0.000186 -0.006012 0.006808 13 H -0.000498 -0.000947 -0.000022 0.000054 0.006420 0.000953 14 H -0.000155 0.001821 0.000386 0.000094 -0.000182 -0.000269 15 H -0.000368 0.000521 0.000427 -0.000088 0.001964 0.000196 16 O -0.011470 0.038180 0.003710 0.045168 -0.150057 -0.113368 17 O -0.000119 -0.005255 -0.002076 -0.004838 -0.080019 0.030792 18 O 0.001448 -0.004201 0.006795 -0.004755 0.033372 0.058175 19 O 0.000580 0.001106 -0.001077 0.000553 0.027758 -0.018648 20 H 0.000643 0.000719 -0.000584 -0.000075 -0.005646 -0.006320 7 8 9 10 11 12 1 H 0.012270 0.012647 -0.000250 -0.009465 0.001069 -0.002031 2 C 0.057387 -0.059634 0.008021 -0.017682 0.010916 0.010925 3 H -0.066224 -0.039260 0.011396 -0.001772 -0.001946 0.002789 4 H 0.015189 -0.001041 0.002577 -0.000225 0.004773 0.000186 5 C -0.251403 -0.125653 0.127035 -0.044488 -0.004882 -0.006012 6 H -0.158123 -0.011805 -0.037982 0.010278 -0.057342 0.006808 7 C 6.309504 0.109272 -0.241444 0.005962 -0.058526 -0.005970 8 H 0.109272 0.761834 -0.089996 0.035972 0.010435 -0.036618 9 C -0.241444 -0.089996 5.967593 0.269989 0.482070 -0.042047 10 H 0.005962 0.035972 0.269989 0.520559 -0.044443 -0.081411 11 H -0.058526 0.010435 0.482070 -0.044443 0.501102 -0.049868 12 C -0.005970 -0.036618 -0.042047 -0.081411 -0.049868 6.061027 13 H -0.023722 -0.002171 -0.001393 0.002846 -0.003175 0.363074 14 H 0.006323 -0.017474 0.017673 -0.006050 -0.004525 0.403699 15 H -0.022272 -0.000829 -0.022259 -0.010952 0.004078 0.446318 16 O 0.081697 0.054305 0.000240 0.003341 0.003988 -0.002632 17 O 0.016249 -0.014092 -0.003978 -0.000423 -0.002134 0.003777 18 O -0.317320 -0.012922 0.047621 -0.009033 -0.004263 -0.001998 19 O -0.148190 -0.002646 -0.034288 0.015256 0.015283 0.019338 20 H 0.031228 0.005664 0.012459 -0.002345 0.001528 -0.001070 13 14 15 16 17 18 1 H -0.000498 -0.000155 -0.000368 -0.011470 -0.000119 0.001448 2 C -0.000947 0.001821 0.000521 0.038180 -0.005255 -0.004201 3 H -0.000022 0.000386 0.000427 0.003710 -0.002076 0.006795 4 H 0.000054 0.000094 -0.000088 0.045168 -0.004838 -0.004755 5 C 0.006420 -0.000182 0.001964 -0.150057 -0.080019 0.033372 6 H 0.000953 -0.000269 0.000196 -0.113368 0.030792 0.058175 7 C -0.023722 0.006323 -0.022272 0.081697 0.016249 -0.317320 8 H -0.002171 -0.017474 -0.000829 0.054305 -0.014092 -0.012922 9 C -0.001393 0.017673 -0.022259 0.000240 -0.003978 0.047621 10 H 0.002846 -0.006050 -0.010952 0.003341 -0.000423 -0.009033 11 H -0.003175 -0.004525 0.004078 0.003988 -0.002134 -0.004263 12 C 0.363074 0.403699 0.446318 -0.002632 0.003777 -0.001998 13 H 0.328422 0.008697 0.002577 -0.000379 0.000470 0.009509 14 H 0.008697 0.363641 -0.004408 -0.000236 0.000373 -0.001913 15 H 0.002577 -0.004408 0.357254 -0.000362 0.000085 0.002574 16 O -0.000379 -0.000236 -0.000362 8.634317 -0.290819 -0.009604 17 O 0.000470 0.000373 0.000085 -0.290819 8.747333 -0.012057 18 O 0.009509 -0.001913 0.002574 -0.009604 -0.012057 8.945979 19 O 0.002497 -0.001840 0.001202 0.014282 -0.001848 -0.231299 20 H 0.000405 -0.000087 -0.000008 -0.004145 -0.012473 0.011906 19 20 1 H 0.000580 0.000643 2 C 0.001106 0.000719 3 H -0.001077 -0.000584 4 H 0.000553 -0.000075 5 C 0.027758 -0.005646 6 H -0.018648 -0.006320 7 C -0.148190 0.031228 8 H -0.002646 0.005664 9 C -0.034288 0.012459 10 H 0.015256 -0.002345 11 H 0.015283 0.001528 12 C 0.019338 -0.001070 13 H 0.002497 0.000405 14 H -0.001840 -0.000087 15 H 0.001202 -0.000008 16 O 0.014282 -0.004145 17 O -0.001848 -0.012473 18 O -0.231299 0.011906 19 O 8.591981 0.153067 20 H 0.153067 0.586988 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000450 -0.008850 0.003823 -0.005197 0.011719 0.003357 2 C -0.008850 0.041199 -0.000625 0.019372 -0.036988 -0.015291 3 H 0.003823 -0.000625 -0.002922 -0.002083 0.000989 -0.000516 4 H -0.005197 0.019372 -0.002083 0.015550 -0.030046 -0.005520 5 C 0.011719 -0.036988 0.000989 -0.030046 0.047130 0.011795 6 H 0.003357 -0.015291 -0.000516 -0.005520 0.011795 0.016862 7 C -0.010579 0.011458 0.005055 0.007137 0.024864 0.000935 8 H 0.004136 -0.012113 -0.002207 -0.003721 -0.015728 0.002898 9 C 0.003033 -0.003003 -0.000991 -0.001402 -0.008886 -0.002545 10 H -0.000829 0.000404 -0.000326 0.000550 0.000535 0.000370 11 H 0.000556 -0.000587 -0.000248 -0.000359 0.001104 -0.000716 12 C -0.000450 0.000760 -0.000053 0.000358 -0.001965 -0.000825 13 H -0.000090 0.000093 0.000049 0.000025 -0.000650 -0.000046 14 H -0.000199 -0.000059 0.000083 0.000050 -0.000289 0.000036 15 H 0.000154 0.000064 -0.000081 -0.000003 -0.000369 -0.000155 16 O -0.000976 0.017662 -0.000432 0.009169 -0.053446 -0.009862 17 O 0.000309 -0.006160 -0.000259 -0.001585 0.025025 -0.000001 18 O 0.000099 -0.001066 0.000133 -0.000428 0.000561 0.002751 19 O 0.000125 -0.000346 -0.000090 -0.000068 -0.000639 -0.000331 20 H -0.000034 0.000264 0.000040 0.000040 0.000582 -0.000797 7 8 9 10 11 12 1 H -0.010579 0.004136 0.003033 -0.000829 0.000556 -0.000450 2 C 0.011458 -0.012113 -0.003003 0.000404 -0.000587 0.000760 3 H 0.005055 -0.002207 -0.000991 -0.000326 -0.000248 -0.000053 4 H 0.007137 -0.003721 -0.001402 0.000550 -0.000359 0.000358 5 C 0.024864 -0.015728 -0.008886 0.000535 0.001104 -0.001965 6 H 0.000935 0.002898 -0.002545 0.000370 -0.000716 -0.000825 7 C 0.015634 -0.055324 0.018428 -0.002416 -0.001636 0.012118 8 H -0.055324 0.064832 0.009881 -0.000868 0.002802 -0.008234 9 C 0.018428 0.009881 -0.007428 0.000763 -0.000263 -0.003822 10 H -0.002416 -0.000868 0.000763 0.002398 -0.001475 0.001046 11 H -0.001636 0.002802 -0.000263 -0.001475 0.002173 -0.001078 12 C 0.012118 -0.008234 -0.003822 0.001046 -0.001078 0.002111 13 H 0.003531 -0.001852 -0.001571 -0.000062 -0.000509 0.000572 14 H 0.000383 -0.003497 -0.000149 0.000331 -0.000615 0.001655 15 H 0.002163 0.000721 -0.001104 -0.000076 0.000547 -0.001055 16 O -0.016520 0.028901 0.002934 -0.000209 0.000140 -0.000898 17 O 0.009365 -0.010600 -0.001259 0.000068 -0.000066 0.000875 18 O -0.015083 0.005978 0.003160 -0.000690 0.000465 -0.000142 19 O 0.000009 0.001428 -0.000611 0.000188 -0.000018 -0.000371 20 H 0.000670 -0.000628 0.000303 -0.000024 0.000059 0.000101 13 14 15 16 17 18 1 H -0.000090 -0.000199 0.000154 -0.000976 0.000309 0.000099 2 C 0.000093 -0.000059 0.000064 0.017662 -0.006160 -0.001066 3 H 0.000049 0.000083 -0.000081 -0.000432 -0.000259 0.000133 4 H 0.000025 0.000050 -0.000003 0.009169 -0.001585 -0.000428 5 C -0.000650 -0.000289 -0.000369 -0.053446 0.025025 0.000561 6 H -0.000046 0.000036 -0.000155 -0.009862 -0.000001 0.002751 7 C 0.003531 0.000383 0.002163 -0.016520 0.009365 -0.015083 8 H -0.001852 -0.003497 0.000721 0.028901 -0.010600 0.005978 9 C -0.001571 -0.000149 -0.001104 0.002934 -0.001259 0.003160 10 H -0.000062 0.000331 -0.000076 -0.000209 0.000068 -0.000690 11 H -0.000509 -0.000615 0.000547 0.000140 -0.000066 0.000465 12 C 0.000572 0.001655 -0.001055 -0.000898 0.000875 -0.000142 13 H 0.000322 0.000824 -0.000271 -0.000291 0.000217 -0.000002 14 H 0.000824 0.003071 -0.001176 -0.000273 0.000159 -0.000403 15 H -0.000271 -0.001176 0.000884 0.000095 -0.000005 0.000284 16 O -0.000291 -0.000273 0.000095 0.477586 -0.157609 0.005407 17 O 0.000217 0.000159 -0.000005 -0.157609 0.838389 -0.006585 18 O -0.000002 -0.000403 0.000284 0.005407 -0.006585 0.008735 19 O -0.000190 -0.000014 -0.000083 0.000809 -0.001151 0.000923 20 H 0.000103 -0.000008 0.000005 -0.000898 -0.000204 -0.000689 19 20 1 H 0.000125 -0.000034 2 C -0.000346 0.000264 3 H -0.000090 0.000040 4 H -0.000068 0.000040 5 C -0.000639 0.000582 6 H -0.000331 -0.000797 7 C 0.000009 0.000670 8 H 0.001428 -0.000628 9 C -0.000611 0.000303 10 H 0.000188 -0.000024 11 H -0.000018 0.000059 12 C -0.000371 0.000101 13 H -0.000190 0.000103 14 H -0.000014 -0.000008 15 H -0.000083 0.000005 16 O 0.000809 -0.000898 17 O -0.001151 -0.000204 18 O 0.000923 -0.000689 19 O -0.000301 -0.000264 20 H -0.000264 0.000270 Mulliken charges and spin densities: 1 2 1 H 0.314294 -0.000342 2 C -1.147131 0.006188 3 H 0.279031 -0.000661 4 H 0.139584 0.001839 5 C 0.528930 -0.024703 6 H 0.377418 0.002398 7 C 0.648113 0.010191 8 H 0.424012 0.006803 9 C -0.473037 0.005469 10 H 0.364085 -0.000322 11 H 0.195863 0.000275 12 C -1.088286 0.000702 13 H 0.306382 0.000203 14 H 0.234432 -0.000091 15 H 0.244349 0.000540 16 O -0.296156 0.301287 17 O -0.368947 0.688921 18 O -0.508013 0.003408 19 O -0.403068 -0.000996 20 H 0.228148 -0.001110 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.414223 0.007024 5 C 0.906348 -0.022305 7 C 1.072125 0.016995 9 C 0.086911 0.005422 12 C -0.303123 0.001354 16 O -0.296156 0.301287 17 O -0.368947 0.688921 18 O -0.508013 0.003408 19 O -0.174921 -0.002106 APT charges: 1 1 H 0.019897 2 C 0.011106 3 H 0.008187 4 H 0.008831 5 C 0.325912 6 H -0.010816 7 C 0.376569 8 H -0.023259 9 C 0.044027 10 H -0.019516 11 H -0.012698 12 C 0.057856 13 H 0.010011 14 H -0.017826 15 H -0.022861 16 O -0.289732 17 O -0.125832 18 O -0.338455 19 O -0.298549 20 H 0.297148 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.048021 5 C 0.315096 7 C 0.353310 9 C 0.011813 12 C 0.027180 16 O -0.289732 17 O -0.125832 18 O -0.338455 19 O -0.001401 Electronic spatial extent (au): = 1324.7837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6501 Y= 3.4733 Z= 1.0060 Tot= 3.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5271 YY= -54.6645 ZZ= -53.8418 XY= -0.1466 XZ= 2.5575 YZ= -1.1149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8493 YY= 1.0132 ZZ= 1.8360 XY= -0.1466 XZ= 2.5575 YZ= -1.1149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3772 YYY= -8.1836 ZZZ= -1.2595 XYY= 10.8282 XXY= 3.3307 XXZ= 5.1496 XZZ= 5.2859 YZZ= -2.6676 YYZ= 2.6512 XYZ= -1.8785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1011.3572 YYYY= -542.3467 ZZZZ= -137.0556 XXXY= 13.4001 XXXZ= 1.5647 YYYX= -11.9673 YYYZ= -6.3778 ZZZX= -0.3605 ZZZY= -6.8514 XXYY= -257.0155 XXZZ= -187.8939 YYZZ= -113.8420 XXYZ= 0.7635 YYXZ= 4.4817 ZZXY= -4.4891 N-N= 5.138483978007D+02 E-N=-2.194451636307D+03 KE= 4.950149250765D+02 Exact polarizability: 89.578 -3.478 87.812 0.976 -2.620 70.162 Approx polarizability: 84.708 -4.335 93.555 0.355 -5.464 85.011 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.42645 -0.15217 -0.14225 2 C(13) 0.00238 2.67199 0.95343 0.89128 3 H(1) -0.00013 -0.59988 -0.21405 -0.20010 4 H(1) -0.00014 -0.61099 -0.21801 -0.20380 5 C(13) -0.01021 -11.48177 -4.09698 -3.82991 6 H(1) 0.00215 9.61791 3.43191 3.20819 7 C(13) 0.00985 11.07535 3.95196 3.69434 8 H(1) -0.00016 -0.71117 -0.25376 -0.23722 9 C(13) 0.00256 2.87920 1.02737 0.96040 10 H(1) -0.00007 -0.30242 -0.10791 -0.10087 11 H(1) -0.00007 -0.31370 -0.11194 -0.10464 12 C(13) 0.00007 0.08190 0.02922 0.02732 13 H(1) -0.00002 -0.07510 -0.02680 -0.02505 14 H(1) 0.00001 0.05573 0.01989 0.01859 15 H(1) 0.00010 0.46932 0.16747 0.15655 16 O(17) 0.04165 -25.24780 -9.00904 -8.42176 17 O(17) 0.04148 -25.14259 -8.97150 -8.38666 18 O(17) 0.00029 -0.17511 -0.06249 -0.05841 19 O(17) 0.00024 -0.14247 -0.05084 -0.04752 20 H(1) 0.00016 0.72468 0.25858 0.24173 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000867 0.002520 -0.001653 2 Atom -0.004015 0.010620 -0.006606 3 Atom -0.002529 0.006061 -0.003532 4 Atom -0.004800 0.008729 -0.003929 5 Atom 0.008683 0.001020 -0.009703 6 Atom 0.000409 -0.003552 0.003144 7 Atom 0.027966 -0.012831 -0.015135 8 Atom 0.005200 -0.003899 -0.001302 9 Atom 0.006468 -0.003812 -0.002656 10 Atom 0.001486 0.000295 -0.001781 11 Atom 0.002226 -0.001775 -0.000451 12 Atom 0.002852 -0.001220 -0.001632 13 Atom 0.002161 -0.000955 -0.001205 14 Atom 0.001639 -0.000896 -0.000744 15 Atom 0.001245 -0.000565 -0.000680 16 Atom 0.167637 -0.524620 0.356983 17 Atom 0.277588 -0.891501 0.613913 18 Atom 0.039853 -0.019972 -0.019881 19 Atom 0.002348 -0.001854 -0.000494 20 Atom 0.007970 -0.004297 -0.003674 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002895 -0.001141 0.001874 2 Atom -0.007671 -0.000623 0.001446 3 Atom -0.003850 0.000757 -0.001692 4 Atom -0.000159 0.000060 0.004290 5 Atom -0.008696 -0.006955 0.006139 6 Atom -0.007298 -0.012373 0.007799 7 Atom 0.004552 0.007586 0.001176 8 Atom -0.004032 0.005232 -0.002219 9 Atom -0.003754 -0.004893 0.001473 10 Atom -0.002216 -0.000641 0.000495 11 Atom -0.001255 -0.002017 0.000431 12 Atom 0.000203 0.000201 0.000103 13 Atom 0.000158 -0.000057 0.000010 14 Atom -0.000533 0.000654 -0.000110 15 Atom -0.000417 -0.000204 0.000116 16 Atom 0.554582 1.061491 0.656198 17 Atom 1.050172 1.904247 1.138653 18 Atom 0.004819 0.002001 -0.001288 19 Atom 0.001366 -0.007586 0.000643 20 Atom 0.011287 -0.011656 -0.006871 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.358 -0.485 -0.453 0.8710 0.3847 0.3056 1 H(1) Bbb -0.0024 -1.263 -0.451 -0.421 -0.1291 -0.4209 0.8979 Bcc 0.0049 2.621 0.935 0.874 -0.4740 0.8215 0.3169 Baa -0.0073 -0.979 -0.349 -0.327 0.9195 0.3931 0.0067 2 C(13) Bbb -0.0067 -0.903 -0.322 -0.301 0.0237 -0.0726 0.9971 Bcc 0.0140 1.882 0.672 0.628 -0.3924 0.9166 0.0761 Baa -0.0040 -2.161 -0.771 -0.721 0.8697 0.2611 -0.4189 3 H(1) Bbb -0.0038 -2.020 -0.721 -0.674 0.3440 0.2881 0.8937 Bcc 0.0078 4.181 1.492 1.394 -0.3540 0.9213 -0.1607 Baa -0.0053 -2.811 -1.003 -0.938 -0.2174 -0.2883 0.9325 4 H(1) Bbb -0.0048 -2.549 -0.910 -0.850 0.9760 -0.0554 0.2104 Bcc 0.0100 5.361 1.913 1.788 -0.0090 0.9559 0.2934 Baa -0.0130 -1.744 -0.622 -0.582 0.1811 -0.2980 0.9372 5 C(13) Bbb -0.0045 -0.599 -0.214 -0.200 0.5957 0.7915 0.1366 Bcc 0.0175 2.344 0.836 0.782 0.7825 -0.5336 -0.3209 Baa -0.0107 -5.706 -2.036 -1.903 0.7672 0.0905 0.6350 6 H(1) Bbb -0.0085 -4.555 -1.625 -1.519 0.2087 0.9009 -0.3805 Bcc 0.0192 10.261 3.661 3.423 -0.6065 0.4244 0.6723 Baa -0.0165 -2.211 -0.789 -0.738 -0.1547 -0.1228 0.9803 7 C(13) Bbb -0.0133 -1.784 -0.637 -0.595 -0.1278 0.9864 0.1034 Bcc 0.0298 3.996 1.426 1.333 0.9797 0.1093 0.1683 Baa -0.0055 -2.913 -1.039 -0.972 0.2880 0.9469 0.1429 8 H(1) Bbb -0.0042 -2.246 -0.802 -0.749 -0.4812 0.0141 0.8765 Bcc 0.0097 5.159 1.841 1.721 0.8279 -0.3212 0.4598 Baa -0.0051 -0.681 -0.243 -0.227 0.4072 0.8633 0.2981 9 C(13) Bbb -0.0047 -0.633 -0.226 -0.211 0.2431 -0.4171 0.8757 Bcc 0.0098 1.314 0.469 0.438 0.8804 -0.2841 -0.3797 Baa -0.0019 -1.019 -0.364 -0.340 0.1211 -0.1000 0.9876 10 H(1) Bbb -0.0014 -0.749 -0.267 -0.250 0.6092 0.7930 0.0056 Bcc 0.0033 1.768 0.631 0.590 0.7837 -0.6009 -0.1570 Baa -0.0022 -1.153 -0.411 -0.385 0.3433 0.9233 0.1721 11 H(1) Bbb -0.0015 -0.782 -0.279 -0.261 0.3756 -0.3029 0.8759 Bcc 0.0036 1.935 0.690 0.645 0.8608 -0.2360 -0.4508 Baa -0.0017 -0.223 -0.080 -0.074 -0.0340 -0.2119 0.9767 12 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 -0.0592 0.9760 0.2097 Bcc 0.0029 0.385 0.137 0.129 0.9977 0.0507 0.0457 Baa -0.0012 -0.644 -0.230 -0.215 0.0192 -0.0520 0.9985 13 H(1) Bbb -0.0010 -0.514 -0.183 -0.171 -0.0495 0.9974 0.0528 Bcc 0.0022 1.158 0.413 0.386 0.9986 0.0504 -0.0166 Baa -0.0010 -0.538 -0.192 -0.179 0.2409 0.9494 -0.2016 14 H(1) Bbb -0.0009 -0.483 -0.172 -0.161 -0.1916 0.2501 0.9491 Bcc 0.0019 1.020 0.364 0.340 0.9515 -0.1900 0.2421 Baa -0.0008 -0.402 -0.144 -0.134 -0.0391 -0.5844 0.8105 15 H(1) Bbb -0.0006 -0.324 -0.116 -0.108 0.2394 0.7820 0.5754 Bcc 0.0014 0.726 0.259 0.242 0.9701 -0.2165 -0.1093 Baa -0.8750 63.317 22.593 21.120 0.0719 0.8533 -0.5164 16 O(17) Bbb -0.7897 57.141 20.390 19.060 0.7776 -0.3722 -0.5068 Bcc 1.6647 -120.458 -42.983 -40.181 0.6247 0.3651 0.6903 Baa -1.5122 109.424 39.045 36.500 -0.3321 0.9225 -0.1966 17 O(17) Bbb -1.4653 106.029 37.834 35.368 0.7044 0.1040 -0.7021 Bcc 2.9776 -215.454 -76.879 -71.868 0.6273 0.3717 0.6844 Baa -0.0216 1.563 0.558 0.522 -0.0803 0.7520 0.6543 18 O(17) Bbb -0.0187 1.353 0.483 0.451 0.0280 -0.6544 0.7556 Bcc 0.0403 -2.916 -1.040 -0.973 0.9964 0.0790 0.0314 Baa -0.0071 0.517 0.185 0.172 0.6260 -0.2513 0.7382 19 O(17) Bbb -0.0015 0.111 0.040 0.037 0.1139 0.9660 0.2322 Bcc 0.0087 -0.628 -0.224 -0.210 0.7715 0.0613 -0.6333 Baa -0.0110 -5.880 -2.098 -1.962 -0.5961 0.7708 -0.2248 20 H(1) Bbb -0.0108 -5.780 -2.062 -1.928 0.2596 0.4499 0.8545 Bcc 0.0219 11.660 4.161 3.889 0.7598 0.4510 -0.4683 --------------------------------------------------------------------------------- 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 --- -4.6915 -0.0011 -0.0008 -0.0007 3.0058 6.6298 Low frequencies --- 70.5955 82.3524 136.8554 Diagonal vibrational polarizability: 8.3053574 26.4937990 5.9698270 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 -- 70.5941 82.3510 136.8516 Red. masses -- 4.1191 2.2167 6.7909 Frc consts -- 0.0121 0.0089 0.0749 IR Inten -- 0.2715 1.1804 2.2395 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.11 -0.28 -0.01 -0.09 0.19 0.08 -0.19 0.32 2 6 0.07 0.03 -0.12 0.00 -0.02 0.14 -0.05 -0.08 0.09 3 1 0.23 -0.06 -0.17 -0.01 0.07 0.17 -0.26 0.08 0.18 4 1 0.02 0.03 0.01 0.00 -0.04 0.17 0.03 -0.14 -0.07 5 6 0.00 0.05 -0.03 0.01 -0.03 0.01 -0.02 -0.10 -0.09 6 1 -0.07 0.11 0.00 0.00 -0.10 -0.02 0.05 -0.21 -0.13 7 6 0.00 0.07 -0.05 0.03 0.01 -0.04 -0.04 -0.05 -0.06 8 1 -0.02 0.13 -0.03 0.10 -0.04 -0.05 -0.04 -0.07 -0.07 9 6 0.03 0.02 0.02 0.01 0.10 -0.13 0.02 0.05 -0.03 10 1 -0.08 0.01 -0.09 -0.05 0.09 -0.40 0.09 0.04 -0.10 11 1 0.16 0.13 0.05 0.05 0.37 -0.06 0.06 0.11 -0.02 12 6 0.01 -0.17 0.23 0.03 -0.14 0.04 -0.06 0.12 0.08 13 1 0.10 -0.17 0.40 0.07 -0.11 0.40 -0.15 0.13 0.15 14 1 -0.12 -0.35 0.20 0.03 -0.49 -0.05 -0.11 0.07 0.07 15 1 0.03 -0.16 0.25 0.02 0.01 -0.10 0.01 0.23 0.12 16 8 0.02 -0.05 0.08 0.02 0.02 -0.02 -0.06 -0.05 -0.20 17 8 -0.04 -0.02 0.20 0.00 -0.01 -0.11 0.40 0.20 0.23 18 8 0.02 0.08 -0.15 -0.02 0.00 0.03 -0.08 -0.06 -0.04 19 8 -0.09 0.00 -0.19 -0.08 0.07 0.06 -0.14 -0.04 -0.02 20 1 -0.09 0.04 -0.09 -0.10 -0.03 0.07 -0.17 -0.17 0.00 4 5 6 A A A Frequencies -- 166.1484 176.5958 212.6417 Red. masses -- 4.0097 2.2463 1.3284 Frc consts -- 0.0652 0.0413 0.0354 IR Inten -- 7.1203 0.6605 0.2591 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.03 0.05 -0.07 0.06 -0.26 -0.02 0.06 -0.13 2 6 -0.02 0.06 -0.07 0.15 -0.02 0.05 0.02 0.01 -0.04 3 1 -0.24 0.02 -0.06 0.58 -0.04 -0.01 0.10 -0.07 -0.08 4 1 0.03 0.13 -0.26 0.03 -0.09 0.44 0.00 0.03 0.01 5 6 0.07 0.04 0.01 0.01 0.01 -0.01 0.01 0.01 0.03 6 1 0.14 0.08 0.02 0.04 -0.05 -0.03 0.06 0.04 0.04 7 6 0.07 -0.02 0.06 -0.03 0.06 0.03 -0.01 0.01 0.08 8 1 0.04 -0.01 0.06 -0.06 0.08 0.04 -0.02 0.04 0.09 9 6 0.06 -0.10 0.08 -0.07 -0.05 0.04 -0.02 -0.01 0.06 10 1 0.05 -0.09 0.21 -0.15 -0.04 0.13 -0.01 -0.01 0.07 11 1 0.03 -0.23 0.05 -0.09 -0.13 0.02 -0.08 -0.02 0.06 12 6 0.10 -0.05 -0.03 0.00 -0.11 -0.07 0.02 0.01 -0.04 13 1 0.16 -0.07 -0.26 0.14 -0.13 -0.25 -0.22 0.05 0.39 14 1 0.09 0.17 0.02 -0.01 0.05 -0.03 0.35 -0.42 -0.18 15 1 0.06 -0.21 0.04 -0.07 -0.30 -0.03 -0.03 0.40 -0.45 16 8 0.06 0.08 -0.02 -0.09 -0.05 -0.12 -0.02 0.01 -0.02 17 8 0.01 0.04 -0.08 0.05 0.02 0.01 0.02 0.02 -0.01 18 8 0.08 -0.01 0.02 0.01 0.06 0.03 -0.01 0.02 0.01 19 8 -0.36 -0.03 0.03 -0.02 0.08 0.04 -0.01 -0.07 -0.03 20 1 -0.42 -0.23 0.27 -0.04 0.02 0.05 -0.01 -0.07 -0.04 7 8 9 A A A Frequencies -- 216.6429 277.8926 298.7136 Red. masses -- 1.5044 3.0760 4.3418 Frc consts -- 0.0416 0.1400 0.2283 IR Inten -- 1.6022 1.3804 3.7249 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.05 -0.45 0.03 0.04 -0.11 -0.08 -0.13 0.02 2 6 -0.02 -0.01 -0.02 -0.01 -0.04 -0.10 -0.08 -0.08 -0.02 3 1 0.50 -0.14 -0.12 -0.11 -0.19 -0.14 -0.17 -0.07 -0.01 4 1 -0.21 0.04 0.46 0.02 0.03 -0.23 -0.08 -0.01 -0.08 5 6 -0.01 -0.01 0.00 0.02 -0.04 0.08 -0.01 -0.08 -0.03 6 1 -0.05 -0.01 0.01 0.05 0.02 0.10 -0.09 -0.07 -0.02 7 6 0.00 -0.05 -0.03 -0.02 0.04 0.10 -0.03 0.02 -0.08 8 1 0.01 -0.07 -0.04 0.03 0.06 0.11 -0.10 0.13 -0.04 9 6 0.02 0.00 -0.03 -0.05 0.14 0.01 -0.01 -0.15 0.10 10 1 0.05 0.00 -0.05 -0.12 0.13 -0.14 -0.05 -0.14 0.41 11 1 0.04 0.03 -0.02 -0.11 0.28 0.05 0.03 -0.45 0.02 12 6 -0.04 0.07 0.05 0.06 -0.08 -0.06 -0.02 -0.03 -0.01 13 1 -0.09 0.07 0.02 0.38 -0.11 -0.29 -0.22 -0.01 0.15 14 1 -0.11 0.11 0.06 -0.04 0.13 0.00 0.19 -0.18 -0.06 15 1 0.02 0.10 0.12 -0.05 -0.44 0.06 -0.02 0.21 -0.21 16 8 0.06 0.06 0.06 0.06 0.01 0.07 0.15 -0.01 0.11 17 8 0.04 0.02 -0.06 0.14 -0.01 -0.06 0.13 -0.07 -0.05 18 8 -0.01 -0.05 0.00 -0.21 0.06 0.04 -0.12 0.04 -0.08 19 8 -0.03 -0.04 0.01 0.02 -0.07 -0.03 -0.01 0.31 0.04 20 1 -0.04 -0.07 0.01 0.03 -0.12 -0.25 -0.03 0.16 -0.09 10 11 12 A A A Frequencies -- 321.7918 360.8324 429.3837 Red. masses -- 2.7002 4.3550 3.9903 Frc consts -- 0.1647 0.3341 0.4335 IR Inten -- 2.0378 8.2240 3.8112 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.17 0.17 0.30 0.08 0.19 0.26 0.21 -0.10 2 6 0.21 0.00 -0.03 0.17 0.06 0.06 0.05 -0.14 -0.06 3 1 0.02 0.00 -0.01 0.24 0.30 0.14 0.08 -0.35 -0.14 4 1 0.38 -0.23 -0.32 0.23 -0.24 0.10 0.17 -0.37 -0.23 5 6 -0.02 0.03 0.04 -0.02 0.06 -0.16 -0.18 -0.08 0.13 6 1 -0.06 0.05 0.05 -0.10 0.03 -0.17 -0.27 -0.08 0.13 7 6 -0.04 -0.01 0.00 -0.04 -0.05 -0.11 -0.01 -0.05 -0.04 8 1 0.00 -0.03 -0.01 -0.17 -0.15 -0.14 0.07 0.00 -0.02 9 6 -0.13 -0.05 -0.07 0.08 -0.06 0.03 0.13 0.00 0.01 10 1 -0.10 -0.04 -0.06 0.08 -0.05 0.20 0.20 0.00 -0.02 11 1 -0.14 -0.03 -0.06 0.14 -0.23 -0.02 0.17 0.01 0.00 12 6 -0.21 -0.01 0.01 0.11 -0.04 -0.02 0.17 0.02 0.02 13 1 -0.28 0.00 0.06 0.11 -0.04 -0.01 0.20 0.02 0.01 14 1 -0.30 -0.04 0.01 0.20 -0.07 -0.04 0.20 0.02 0.02 15 1 -0.13 0.06 0.09 0.06 -0.04 -0.10 0.13 -0.01 -0.01 16 8 0.04 0.06 0.09 0.09 0.12 0.02 -0.24 0.08 0.09 17 8 0.07 0.02 -0.07 -0.12 0.10 0.07 0.00 0.11 -0.05 18 8 0.05 -0.02 0.01 -0.27 -0.10 0.03 0.04 -0.05 -0.06 19 8 -0.02 -0.02 0.01 0.01 -0.09 0.03 0.00 0.09 0.01 20 1 -0.03 -0.07 0.03 0.06 0.10 -0.10 -0.02 -0.05 -0.02 13 14 15 A A A Frequencies -- 512.0783 533.9406 563.6493 Red. masses -- 1.2112 2.7365 3.8914 Frc consts -- 0.1871 0.4596 0.7284 IR Inten -- 80.9882 30.1312 30.6288 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 -0.01 -0.03 0.02 -0.09 0.00 0.24 0.04 2 6 0.00 0.05 0.00 0.02 -0.02 0.00 0.00 0.24 0.03 3 1 -0.01 0.03 -0.01 -0.05 -0.23 -0.07 0.01 0.28 0.04 4 1 -0.01 0.08 -0.01 0.00 0.16 -0.08 0.00 0.21 0.05 5 6 0.02 0.03 0.03 0.15 -0.03 0.16 -0.08 0.13 0.07 6 1 0.01 0.01 0.02 0.33 -0.01 0.16 -0.20 0.25 0.12 7 6 0.05 0.01 -0.01 0.13 -0.04 0.07 0.02 0.03 -0.08 8 1 0.09 -0.01 -0.02 0.37 0.05 0.09 0.12 -0.05 -0.11 9 6 0.03 -0.04 -0.04 0.05 -0.10 -0.10 0.08 -0.06 -0.08 10 1 0.01 -0.04 0.03 0.03 -0.10 -0.05 0.06 -0.05 0.14 11 1 0.05 -0.10 -0.06 0.00 -0.11 -0.10 0.16 -0.27 -0.14 12 6 -0.01 -0.01 0.00 -0.06 -0.02 0.00 0.04 0.00 0.01 13 1 -0.07 0.00 0.02 -0.21 -0.01 0.02 -0.01 0.00 0.07 14 1 -0.07 -0.01 0.01 -0.23 0.01 0.02 -0.05 -0.04 0.01 15 1 0.05 0.05 0.06 0.10 0.10 0.17 0.12 0.07 0.09 16 8 -0.03 -0.02 -0.01 -0.03 0.03 -0.07 -0.14 -0.13 0.07 17 8 -0.01 0.00 0.01 -0.07 0.07 0.03 0.17 -0.13 -0.09 18 8 -0.03 0.01 0.01 -0.14 -0.01 -0.03 -0.08 -0.01 0.03 19 8 0.02 0.03 0.03 0.00 0.04 -0.03 -0.02 -0.07 0.00 20 1 -0.12 -0.83 -0.47 0.09 0.51 0.12 0.07 0.45 0.22 16 17 18 A A A Frequencies -- 635.2446 790.3971 867.8730 Red. masses -- 2.8562 1.7010 2.5956 Frc consts -- 0.6791 0.6261 1.1518 IR Inten -- 0.2576 1.6285 3.6777 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.14 0.04 -0.01 0.09 -0.05 -0.20 -0.59 0.07 2 6 0.03 0.15 0.02 0.01 0.03 0.02 0.09 -0.04 -0.04 3 1 0.07 0.21 0.04 -0.02 -0.10 -0.03 -0.16 0.17 0.06 4 1 0.03 0.10 0.07 0.00 0.13 -0.04 -0.07 0.39 0.09 5 6 0.02 0.05 0.03 0.04 -0.01 0.06 0.19 -0.04 -0.07 6 1 0.15 0.16 0.07 0.07 -0.06 0.04 -0.02 0.10 0.00 7 6 -0.05 -0.18 0.10 0.00 0.00 -0.05 0.05 0.06 -0.09 8 1 -0.15 -0.01 0.16 0.13 -0.01 -0.05 0.02 0.03 -0.10 9 6 -0.03 0.00 0.09 -0.06 0.14 0.02 -0.01 0.03 0.07 10 1 0.10 -0.02 -0.46 0.07 0.15 0.52 -0.18 0.03 -0.04 11 1 -0.15 0.51 0.23 -0.09 -0.37 -0.11 0.16 0.13 0.08 12 6 0.01 0.01 0.00 -0.03 0.04 0.00 -0.06 -0.02 0.01 13 1 0.01 0.00 -0.15 0.41 0.03 0.22 -0.12 -0.03 -0.16 14 1 0.18 0.13 0.02 -0.13 -0.27 -0.07 0.20 0.11 0.02 15 1 -0.08 -0.05 -0.10 -0.20 -0.25 -0.05 -0.17 -0.01 -0.17 16 8 0.00 -0.03 -0.01 0.01 0.00 -0.02 -0.16 0.02 0.12 17 8 0.02 -0.03 0.00 -0.01 0.00 0.01 0.01 0.03 -0.03 18 8 -0.02 -0.16 -0.14 0.01 -0.12 -0.07 -0.01 -0.04 -0.04 19 8 0.00 0.12 -0.02 0.00 0.01 0.03 0.00 -0.03 0.04 20 1 -0.03 -0.07 -0.08 -0.01 -0.04 0.03 0.01 -0.01 0.03 19 20 21 A A A Frequencies -- 873.3801 950.9167 959.3270 Red. masses -- 1.6694 1.7689 3.0633 Frc consts -- 0.7503 0.9424 1.6610 IR Inten -- 8.2800 7.9816 15.7475 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.32 0.15 0.13 0.08 0.11 0.07 -0.08 0.11 2 6 0.00 -0.04 -0.06 -0.08 -0.02 -0.04 -0.05 -0.05 -0.05 3 1 0.07 0.38 0.09 0.18 0.24 0.04 0.11 0.23 0.04 4 1 -0.05 -0.18 0.20 0.00 -0.50 0.11 -0.02 -0.37 0.11 5 6 0.02 0.00 -0.09 -0.06 0.03 -0.01 -0.05 0.04 -0.01 6 1 0.09 0.29 0.02 0.02 0.22 0.06 0.05 0.23 0.05 7 6 0.01 -0.09 0.12 0.17 -0.01 -0.01 0.04 0.13 0.07 8 1 -0.02 -0.07 0.13 0.42 -0.05 -0.02 0.09 0.46 0.17 9 6 0.01 0.01 -0.05 0.03 0.06 0.07 -0.03 0.00 -0.01 10 1 0.21 0.01 0.15 -0.05 0.06 0.09 -0.22 0.00 -0.02 11 1 -0.26 -0.19 -0.08 0.22 0.05 0.05 -0.20 0.03 0.01 12 6 0.02 0.03 -0.04 -0.12 -0.03 0.01 0.07 -0.01 -0.02 13 1 0.20 0.03 0.23 -0.07 -0.05 -0.17 -0.14 0.01 0.06 14 1 -0.33 -0.21 -0.06 0.19 0.05 0.00 -0.17 0.05 0.02 15 1 0.11 -0.06 0.18 -0.32 -0.11 -0.25 0.29 0.18 0.21 16 8 -0.05 0.01 0.06 0.01 -0.01 -0.02 0.02 0.00 -0.01 17 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 18 8 0.00 0.02 0.03 -0.01 -0.01 0.02 -0.01 -0.02 -0.23 19 8 0.00 0.04 -0.06 0.00 0.01 -0.03 0.00 -0.09 0.21 20 1 -0.01 0.00 -0.03 -0.01 0.01 0.00 0.04 0.00 0.02 22 23 24 A A A Frequencies -- 1019.2538 1044.7219 1085.2758 Red. masses -- 2.2946 2.0784 3.0143 Frc consts -- 1.4045 1.3365 2.0918 IR Inten -- 6.7889 0.7900 19.1165 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.16 -0.05 -0.06 -0.37 0.09 -0.13 -0.36 -0.01 2 6 -0.01 0.04 0.02 0.03 -0.09 -0.04 0.05 -0.13 0.01 3 1 0.02 -0.07 -0.03 -0.07 0.11 0.05 -0.19 -0.20 0.01 4 1 0.01 0.06 -0.05 -0.06 0.01 0.14 -0.05 0.15 0.05 5 6 0.01 -0.05 -0.04 -0.02 0.11 0.11 -0.07 0.20 0.07 6 1 -0.04 -0.15 -0.07 0.18 0.36 0.19 -0.16 0.26 0.10 7 6 -0.01 -0.07 0.01 -0.12 -0.05 -0.03 -0.04 0.14 0.01 8 1 -0.20 0.10 0.06 0.12 -0.07 -0.05 -0.35 0.19 0.05 9 6 0.15 -0.03 0.04 -0.05 -0.07 -0.10 0.18 0.02 0.07 10 1 0.62 -0.04 -0.13 0.15 -0.07 -0.09 0.30 0.02 -0.06 11 1 0.12 0.09 0.07 0.22 -0.10 -0.12 0.17 0.12 0.09 12 6 -0.14 0.02 -0.05 0.02 0.06 0.10 -0.09 -0.04 -0.10 13 1 0.21 -0.01 0.03 0.30 0.04 -0.06 -0.11 -0.03 0.03 14 1 -0.14 -0.23 -0.11 0.40 0.01 0.05 -0.34 -0.13 -0.11 15 1 -0.34 -0.28 -0.13 -0.26 -0.14 -0.21 0.01 -0.04 0.07 16 8 -0.02 0.01 0.02 0.05 -0.01 -0.04 0.04 -0.02 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.14 -0.09 0.00 0.06 -0.02 -0.01 -0.14 0.04 19 8 0.00 -0.06 0.11 0.00 -0.02 0.04 0.00 0.03 -0.05 20 1 0.04 0.06 -0.04 0.01 0.00 -0.07 -0.02 -0.06 0.04 25 26 27 A A A Frequencies -- 1133.0905 1151.7894 1161.5948 Red. masses -- 2.1304 2.3697 2.1796 Frc consts -- 1.6115 1.8522 1.7328 IR Inten -- 4.8188 7.7894 1.8303 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 -0.07 0.16 0.32 0.06 0.07 0.26 -0.03 2 6 0.00 -0.05 0.05 -0.11 0.01 0.00 -0.08 -0.08 0.09 3 1 -0.08 -0.28 -0.03 0.24 0.02 -0.03 0.10 -0.42 -0.06 4 1 0.03 0.02 -0.10 0.02 -0.41 -0.05 0.06 -0.31 -0.14 5 6 -0.01 0.11 -0.06 0.15 -0.04 -0.03 0.15 0.16 -0.02 6 1 -0.31 -0.01 -0.09 0.33 0.01 -0.02 0.23 0.38 0.05 7 6 0.18 0.02 -0.05 -0.08 0.19 0.02 -0.03 -0.10 -0.07 8 1 0.03 0.04 -0.04 -0.21 0.33 0.07 -0.30 -0.31 -0.15 9 6 -0.10 -0.13 0.04 0.01 -0.09 -0.08 -0.01 0.06 0.03 10 1 -0.01 -0.13 -0.26 0.15 -0.10 -0.18 -0.10 0.07 0.10 11 1 -0.49 0.20 0.15 0.14 0.02 -0.06 -0.02 -0.04 0.00 12 6 0.03 0.11 0.02 -0.02 0.06 0.04 0.02 -0.04 -0.02 13 1 0.41 0.10 0.19 0.26 0.04 0.01 -0.18 -0.03 -0.01 14 1 0.00 -0.17 -0.04 0.14 -0.08 -0.01 -0.10 0.06 0.01 15 1 -0.12 -0.19 0.03 -0.17 -0.12 -0.08 0.13 0.10 0.05 16 8 -0.01 -0.01 0.00 -0.04 0.02 0.04 -0.05 0.01 0.02 17 8 0.01 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 18 8 -0.03 0.00 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 19 8 0.00 0.00 -0.01 0.01 0.01 -0.04 0.00 -0.01 0.02 20 1 0.00 0.02 0.00 -0.02 -0.07 0.09 0.01 0.00 -0.06 28 29 30 A A A Frequencies -- 1191.0906 1273.1017 1287.7309 Red. masses -- 2.5975 1.9339 3.1107 Frc consts -- 2.1712 1.8467 3.0392 IR Inten -- 0.3330 3.0458 7.1894 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.05 -0.17 -0.07 -0.01 -0.08 0.04 -0.14 0.10 2 6 0.04 -0.03 0.10 0.03 -0.01 0.03 0.00 0.00 -0.06 3 1 -0.15 -0.43 -0.04 -0.07 -0.09 0.01 0.02 0.13 -0.01 4 1 0.07 0.21 -0.18 0.03 0.10 -0.06 -0.04 -0.06 0.12 5 6 -0.06 0.08 -0.18 -0.05 -0.01 -0.06 0.03 0.00 0.08 6 1 -0.06 -0.01 -0.22 0.37 0.13 -0.04 -0.43 -0.18 0.05 7 6 0.03 0.01 0.22 -0.07 0.01 -0.01 0.06 -0.01 -0.01 8 1 0.13 0.01 0.22 0.68 0.00 -0.03 -0.48 0.04 0.02 9 6 0.02 0.04 -0.14 -0.02 -0.04 0.08 0.02 0.04 -0.05 10 1 0.00 0.04 0.19 -0.08 -0.04 -0.12 0.16 0.04 0.10 11 1 0.17 -0.22 -0.21 0.34 0.12 0.10 -0.43 -0.09 -0.06 12 6 -0.03 -0.03 0.09 0.01 0.03 -0.07 -0.01 -0.04 0.06 13 1 -0.03 -0.04 -0.20 0.06 0.04 0.17 -0.08 -0.05 -0.16 14 1 0.33 0.13 0.09 -0.18 -0.10 -0.08 0.15 0.10 0.08 15 1 -0.15 0.04 -0.18 0.09 -0.06 0.14 -0.07 0.07 -0.12 16 8 -0.02 0.02 0.03 -0.03 0.14 -0.02 -0.05 0.23 -0.10 17 8 0.02 -0.03 0.00 0.03 -0.13 0.04 0.04 -0.22 0.08 18 8 -0.01 -0.04 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.00 0.03 31 32 33 A A A Frequencies -- 1324.5711 1346.9806 1364.6969 Red. masses -- 1.1870 1.3370 1.2165 Frc consts -- 1.2271 1.4292 1.3349 IR Inten -- 0.4988 3.9703 8.4640 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.06 -0.03 -0.07 0.06 -0.11 -0.05 -0.16 0.03 2 6 0.00 -0.02 0.02 0.03 0.01 0.04 0.01 0.01 -0.03 3 1 0.00 -0.03 0.01 -0.07 -0.03 0.03 -0.07 -0.02 -0.03 4 1 -0.01 0.10 -0.03 0.04 0.13 -0.08 0.00 -0.13 0.10 5 6 -0.01 0.00 -0.03 -0.07 -0.08 -0.02 -0.06 0.09 0.02 6 1 0.14 0.14 0.01 0.34 0.49 0.16 0.68 -0.58 -0.27 7 6 -0.02 0.01 -0.07 0.05 -0.05 -0.06 0.03 -0.02 -0.03 8 1 0.32 0.29 0.02 -0.33 0.47 0.12 -0.13 0.07 0.00 9 6 -0.04 0.03 0.01 0.05 0.01 -0.02 0.02 0.01 0.00 10 1 0.68 0.02 0.00 -0.37 0.01 0.02 -0.04 0.01 0.02 11 1 -0.43 -0.03 0.02 -0.14 -0.03 -0.02 -0.13 -0.01 0.00 12 6 0.01 -0.07 0.03 -0.01 0.02 0.02 0.00 0.00 0.01 13 1 -0.16 -0.07 -0.08 0.01 0.01 -0.06 -0.03 0.00 -0.04 14 1 0.08 0.16 0.08 -0.01 -0.06 -0.01 -0.01 -0.01 0.01 15 1 0.07 0.12 -0.04 -0.10 -0.05 -0.07 -0.03 -0.01 -0.04 16 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.00 0.04 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 8 0.00 0.00 0.03 0.00 0.01 0.03 0.00 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.01 0.04 -0.06 34 35 36 A A A Frequencies -- 1396.8571 1400.9693 1424.2125 Red. masses -- 1.4406 1.4059 1.2614 Frc consts -- 1.6562 1.6258 1.5075 IR Inten -- 1.3311 4.1717 2.2142 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.02 0.01 -0.07 0.07 -0.13 -0.23 0.08 2 6 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.07 0.00 3 1 -0.01 -0.02 -0.01 0.10 -0.03 -0.03 0.00 -0.22 -0.10 4 1 -0.01 0.00 0.03 0.01 -0.08 -0.04 0.08 -0.23 -0.01 5 6 0.00 0.02 0.00 0.07 0.08 0.00 0.00 -0.01 0.00 6 1 -0.07 -0.08 -0.03 -0.39 -0.24 -0.09 -0.04 0.03 0.02 7 6 0.08 -0.07 -0.01 -0.09 -0.10 -0.02 -0.02 -0.02 -0.01 8 1 -0.29 0.45 0.17 0.35 0.62 0.22 0.05 0.09 0.02 9 6 -0.15 0.02 0.00 0.06 0.02 0.00 0.04 0.01 0.00 10 1 0.29 0.02 -0.02 -0.31 0.01 0.00 -0.09 0.01 0.02 11 1 0.68 -0.05 -0.07 -0.07 -0.05 -0.01 -0.10 0.00 0.01 12 6 0.02 -0.01 -0.04 0.02 0.02 0.01 -0.11 -0.04 -0.04 13 1 0.02 0.00 0.16 -0.11 0.02 -0.06 0.48 -0.04 0.18 14 1 -0.03 0.12 0.01 -0.09 -0.10 -0.02 0.45 0.20 -0.02 15 1 0.13 0.06 0.08 -0.09 -0.10 -0.06 0.27 0.29 0.30 16 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.02 0.01 0.00 0.03 0.00 0.00 0.01 19 8 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.01 0.03 -0.07 0.01 0.02 -0.05 37 38 39 A A A Frequencies -- 1427.0372 1440.3426 1490.3132 Red. masses -- 1.2833 1.1273 1.0746 Frc consts -- 1.5398 1.3779 1.4062 IR Inten -- 14.6370 68.9268 3.2369 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.44 0.16 0.00 -0.01 0.02 0.02 0.03 -0.01 2 6 0.01 0.13 0.01 0.00 0.01 0.00 0.01 0.01 0.00 3 1 -0.03 -0.46 -0.20 0.01 -0.03 -0.01 -0.12 -0.06 -0.01 4 1 0.14 -0.43 0.01 0.00 -0.01 0.00 -0.02 -0.06 0.12 5 6 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 6 1 -0.04 0.13 0.07 -0.03 0.04 0.02 -0.01 0.02 0.01 7 6 0.00 0.02 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 8 1 0.01 -0.06 -0.03 -0.03 -0.05 -0.01 0.01 0.05 0.01 9 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.06 10 1 0.13 0.00 -0.05 0.04 0.00 0.02 0.07 0.00 0.66 11 1 0.02 -0.04 -0.01 0.02 0.02 0.00 0.04 0.64 0.14 12 6 0.06 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 13 1 -0.24 0.02 -0.08 -0.03 0.00 -0.02 -0.03 0.00 -0.16 14 1 -0.23 -0.07 0.02 -0.02 -0.02 0.00 0.04 -0.17 -0.05 15 1 -0.13 -0.13 -0.16 -0.01 -0.02 -0.01 0.06 0.01 0.09 16 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 20 1 -0.01 -0.05 0.08 0.11 0.44 -0.88 0.00 -0.01 0.03 40 41 42 A A A Frequencies -- 1498.2030 1502.6692 1507.4878 Red. masses -- 1.0488 1.0397 1.0447 Frc consts -- 1.3870 1.3833 1.3988 IR Inten -- 7.3811 8.2853 6.3000 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.15 0.53 -0.03 0.05 -0.08 0.33 0.25 0.14 2 6 -0.04 0.00 -0.02 0.01 0.00 0.00 0.02 0.01 -0.04 3 1 0.49 -0.27 -0.17 -0.13 0.01 0.02 -0.46 -0.29 -0.08 4 1 -0.13 0.42 -0.01 0.00 -0.07 0.07 -0.22 -0.02 0.64 5 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 6 1 0.09 0.04 -0.01 -0.01 0.00 0.00 -0.02 0.07 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.02 -0.01 0.00 -0.03 0.01 0.00 0.04 0.03 0.01 9 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 0.00 0.01 10 1 -0.02 0.00 0.03 0.06 0.02 -0.10 -0.06 0.00 -0.12 11 1 0.00 0.03 0.01 -0.03 -0.13 -0.04 -0.01 -0.10 -0.02 12 6 0.00 0.01 0.00 -0.01 0.04 -0.02 0.00 0.00 0.00 13 1 -0.05 0.01 -0.04 -0.41 0.04 -0.03 0.07 -0.01 -0.01 14 1 0.09 -0.08 -0.03 0.48 -0.28 -0.13 -0.06 0.02 0.01 15 1 0.02 -0.06 0.10 0.07 -0.43 0.49 -0.01 0.07 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 43 44 45 A A A Frequencies -- 1511.5659 3054.4127 3056.4933 Red. masses -- 1.0558 1.0384 1.0822 Frc consts -- 1.4214 5.7077 5.9568 IR Inten -- 8.2689 27.0739 6.3208 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 0.03 0.01 0.00 0.00 -0.02 0.02 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 4 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.03 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.09 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.31 0.89 9 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 10 1 -0.05 -0.01 0.15 0.00 0.03 0.00 0.00 -0.08 0.01 11 1 -0.08 0.14 0.02 0.00 0.01 -0.04 -0.02 0.08 -0.28 12 6 0.02 -0.01 -0.04 -0.04 0.00 -0.03 0.00 0.00 0.00 13 1 -0.20 0.05 0.65 0.01 0.43 -0.04 0.00 0.00 0.00 14 1 0.08 0.53 0.11 0.05 -0.18 0.70 0.00 -0.01 0.02 15 1 -0.20 -0.36 -0.08 0.41 -0.21 -0.26 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3063.6241 3066.2548 3103.8995 Red. masses -- 1.0559 1.0433 1.0988 Frc consts -- 5.8389 5.7795 6.2369 IR Inten -- 11.6031 18.8117 6.9686 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.12 -0.16 0.26 -0.18 -0.23 0.06 -0.04 -0.05 2 6 0.00 0.02 -0.01 0.01 0.04 -0.02 0.00 0.00 0.01 3 1 0.03 -0.11 0.32 0.06 -0.20 0.58 -0.01 0.04 -0.10 4 1 -0.23 -0.05 -0.08 -0.42 -0.10 -0.16 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 6 1 0.00 0.02 -0.06 0.00 0.00 -0.01 0.02 -0.14 0.39 7 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 -0.08 0.24 0.00 0.03 -0.08 0.00 0.03 -0.08 9 6 0.00 -0.04 -0.04 0.00 0.02 0.03 0.00 -0.06 0.05 10 1 0.01 0.60 -0.04 0.00 -0.31 0.02 0.01 0.62 -0.02 11 1 0.03 -0.16 0.53 -0.02 0.10 -0.36 -0.03 0.14 -0.53 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.02 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.22 0.01 14 1 0.00 0.01 -0.03 0.00 -0.01 0.02 0.01 -0.04 0.17 15 1 0.05 -0.03 -0.04 -0.04 0.02 0.03 -0.12 0.07 0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3109.8698 3125.5281 3144.9577 Red. masses -- 1.0889 1.1013 1.1016 Frc consts -- 6.2048 6.3385 6.4198 IR Inten -- 5.1029 35.6012 15.1108 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.04 -0.05 0.01 -0.01 -0.01 -0.17 0.11 0.12 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 -0.08 3 1 -0.01 0.03 -0.10 0.00 0.00 0.00 0.06 -0.23 0.61 4 1 -0.15 -0.03 -0.05 0.03 0.01 0.01 0.62 0.15 0.21 5 6 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 -0.02 6 1 0.05 -0.29 0.81 0.00 0.02 -0.04 0.01 -0.08 0.22 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.05 0.14 0.00 0.02 -0.05 0.00 -0.01 0.03 9 6 0.00 0.03 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 10 1 0.00 -0.26 0.01 0.00 0.17 0.00 0.00 0.01 0.00 11 1 0.01 -0.06 0.24 -0.02 0.07 -0.27 0.00 0.00 0.01 12 6 -0.01 -0.01 0.01 -0.04 0.00 0.08 0.00 0.00 0.00 13 1 0.00 0.12 -0.01 0.00 0.14 0.01 0.00 -0.02 0.00 14 1 -0.01 0.03 -0.12 -0.05 0.16 -0.58 0.00 0.00 0.01 15 1 0.09 -0.05 -0.05 0.55 -0.28 -0.33 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3148.8048 3158.6385 3728.2791 Red. masses -- 1.1020 1.1012 1.0677 Frc consts -- 6.4377 6.4734 8.7439 IR Inten -- 16.3707 9.8099 82.2407 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 -0.05 0.56 -0.39 -0.49 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.08 0.02 0.04 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 -0.03 0.07 -0.17 0.00 0.00 0.00 4 1 0.07 0.02 0.03 0.44 0.11 0.17 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 0.00 0.02 -0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.16 -0.01 0.00 -0.10 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 -0.09 0.00 -0.01 0.04 0.00 0.00 0.00 12 6 0.02 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.04 0.85 -0.06 0.00 -0.08 0.01 0.00 0.00 0.00 14 1 -0.01 0.04 -0.20 0.00 0.00 0.02 0.00 0.00 0.00 15 1 -0.33 0.15 0.21 0.03 -0.01 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.97 0.21 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 808.636561404.949391987.80392 X 0.99988 0.01154 0.01068 Y -0.01157 0.99993 0.00347 Z -0.01064 -0.00359 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10711 0.06165 0.04357 Rotational constants (GHZ): 2.23183 1.28456 0.90791 Zero-point vibrational energy 437723.0 (Joules/Mol) 104.61830 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.57 118.48 196.90 239.05 254.08 (Kelvin) 305.94 311.70 399.82 429.78 462.99 519.16 617.79 736.77 768.22 810.96 913.97 1137.20 1248.67 1256.60 1368.16 1380.26 1466.48 1503.12 1561.47 1630.26 1657.17 1671.27 1713.71 1831.71 1852.76 1905.76 1938.00 1963.49 2009.76 2015.68 2049.12 2053.19 2072.33 2144.23 2155.58 2162.00 2168.94 2174.80 4394.61 4397.61 4407.87 4411.65 4465.81 4474.40 4496.93 4524.89 4530.42 4544.57 5364.16 Zero-point correction= 0.166720 (Hartree/Particle) Thermal correction to Energy= 0.177275 Thermal correction to Enthalpy= 0.178220 Thermal correction to Gibbs Free Energy= 0.130383 Sum of electronic and zero-point Energies= -497.698833 Sum of electronic and thermal Energies= -497.688277 Sum of electronic and thermal Enthalpies= -497.687333 Sum of electronic and thermal Free Energies= -497.735169 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.242 37.739 100.680 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.203 Vibrational 109.465 31.777 29.486 Vibration 1 0.598 1.968 4.137 Vibration 2 0.600 1.961 3.834 Vibration 3 0.614 1.917 2.847 Vibration 4 0.624 1.884 2.479 Vibration 5 0.628 1.871 2.364 Vibration 6 0.644 1.822 2.021 Vibration 7 0.645 1.816 1.987 Vibration 8 0.679 1.714 1.547 Vibration 9 0.692 1.676 1.424 Vibration 10 0.707 1.632 1.301 Vibration 11 0.735 1.553 1.119 Vibration 12 0.791 1.406 0.861 Vibration 13 0.867 1.223 0.629 Vibration 14 0.889 1.175 0.578 Vibration 15 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.106659D-59 -59.972004 -138.090643 Total V=0 0.517189D+17 16.713649 38.484600 Vib (Bot) 0.160677D-73 -73.794047 -169.917073 Vib (Bot) 1 0.292130D+01 0.465576 1.072028 Vib (Bot) 2 0.249988D+01 0.397919 0.916242 Vib (Bot) 3 0.148706D+01 0.172329 0.396801 Vib (Bot) 4 0.121444D+01 0.084375 0.194280 Vib (Bot) 5 0.113867D+01 0.056399 0.129863 Vib (Bot) 6 0.933048D+00 -0.030096 -0.069299 Vib (Bot) 7 0.914317D+00 -0.038903 -0.089578 Vib (Bot) 8 0.692623D+00 -0.159503 -0.367269 Vib (Bot) 9 0.637113D+00 -0.195784 -0.450808 Vib (Bot) 10 0.583547D+00 -0.233924 -0.538630 Vib (Bot) 11 0.507684D+00 -0.294406 -0.677895 Vib (Bot) 12 0.405983D+00 -0.391492 -0.901444 Vib (Bot) 13 0.317497D+00 -0.498261 -1.147288 Vib (Bot) 14 0.298425D+00 -0.525165 -1.209236 Vib (Bot) 15 0.274762D+00 -0.561043 -1.291849 Vib (V=0) 0.779123D+03 2.891606 6.658170 Vib (V=0) 1 0.346378D+01 0.539550 1.242360 Vib (V=0) 2 0.304939D+01 0.484213 1.114942 Vib (V=0) 3 0.206887D+01 0.315733 0.727002 Vib (V=0) 4 0.181334D+01 0.258479 0.595169 Vib (V=0) 5 0.174361D+01 0.241450 0.555959 Vib (V=0) 6 0.155857D+01 0.192727 0.443771 Vib (V=0) 7 0.154210D+01 0.188113 0.433146 Vib (V=0) 8 0.135424D+01 0.131696 0.303241 Vib (V=0) 9 0.130988D+01 0.117233 0.269939 Vib (V=0) 10 0.126846D+01 0.103276 0.237802 Vib (V=0) 11 0.121256D+01 0.083704 0.192735 Vib (V=0) 12 0.114407D+01 0.058451 0.134589 Vib (V=0) 13 0.109229D+01 0.038337 0.088274 Vib (V=0) 14 0.108229D+01 0.034342 0.079076 Vib (V=0) 15 0.107052D+01 0.029595 0.068146 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.537948D+06 5.730740 13.195517 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000224 0.000000663 0.000001348 2 6 -0.000005918 0.000005881 -0.000001100 3 1 -0.000002463 -0.000001394 -0.000000531 4 1 0.000002344 -0.000002012 -0.000002428 5 6 -0.000003119 -0.000006427 -0.000001776 6 1 0.000001633 0.000002304 0.000000283 7 6 0.000001265 -0.000002281 0.000003224 8 1 -0.000002094 0.000000872 -0.000003150 9 6 -0.000000494 0.000002295 -0.000002224 10 1 0.000002055 -0.000000027 0.000001617 11 1 0.000002728 -0.000001468 -0.000000795 12 6 0.000003934 0.000000660 -0.000001709 13 1 0.000000541 -0.000001269 0.000003092 14 1 -0.000000716 0.000002046 0.000001785 15 1 0.000000263 -0.000000406 0.000003764 16 8 0.000001510 -0.000004454 -0.000002176 17 8 -0.000000083 0.000001112 -0.000000425 18 8 -0.000002577 0.000008333 -0.000007368 19 8 0.000012290 -0.000004633 0.000011931 20 1 -0.000010873 0.000000205 -0.000003362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012290 RMS 0.000003818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011193 RMS 0.000002944 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 --- 0.00169 0.00189 0.00257 0.00513 0.00923 Eigenvalues --- 0.01854 0.03398 0.03523 0.03831 0.03878 Eigenvalues --- 0.04378 0.04417 0.04539 0.04576 0.04717 Eigenvalues --- 0.05430 0.06178 0.06397 0.07087 0.07238 Eigenvalues --- 0.10771 0.12324 0.12484 0.13189 0.14337 Eigenvalues --- 0.14743 0.16053 0.17132 0.18480 0.19369 Eigenvalues --- 0.20847 0.21188 0.22920 0.24806 0.28597 Eigenvalues --- 0.29883 0.30779 0.31457 0.32462 0.33006 Eigenvalues --- 0.33707 0.33833 0.34212 0.34248 0.34441 Eigenvalues --- 0.34625 0.34874 0.35030 0.35331 0.36035 Eigenvalues --- 0.42308 0.45998 0.50308 0.54957 Angle between quadratic step and forces= 78.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036554 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05526 0.00000 0.00000 0.00000 0.00000 2.05527 R2 2.06004 0.00000 0.00000 0.00000 0.00000 2.06003 R3 2.05649 0.00000 0.00000 0.00000 0.00000 2.05649 R4 2.85984 0.00000 0.00000 0.00002 0.00002 2.85987 R5 2.05855 0.00000 0.00000 0.00000 0.00000 2.05855 R6 2.89617 -0.00001 0.00000 -0.00003 -0.00003 2.89614 R7 2.75030 0.00000 0.00000 0.00001 0.00001 2.75031 R8 2.06838 0.00000 0.00000 0.00001 0.00001 2.06840 R9 2.88519 -0.00001 0.00000 -0.00002 -0.00002 2.88517 R10 2.67395 0.00000 0.00000 -0.00001 -0.00001 2.67394 R11 2.06149 0.00000 0.00000 0.00000 0.00000 2.06149 R12 2.06234 0.00000 0.00000 0.00000 0.00000 2.06234 R13 2.87684 0.00000 0.00000 -0.00001 -0.00001 2.87682 R14 2.05592 0.00000 0.00000 0.00001 0.00001 2.05592 R15 2.06204 0.00000 0.00000 0.00000 0.00000 2.06204 R16 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R17 2.45691 0.00000 0.00000 0.00000 0.00000 2.45691 R18 2.69104 0.00001 0.00000 0.00004 0.00004 2.69107 R19 1.82991 -0.00001 0.00000 -0.00003 -0.00003 1.82989 A1 1.89523 0.00000 0.00000 0.00001 0.00001 1.89524 A2 1.88719 0.00000 0.00000 0.00000 0.00000 1.88720 A3 1.92304 0.00000 0.00000 -0.00001 -0.00001 1.92303 A4 1.89630 0.00000 0.00000 0.00001 0.00001 1.89631 A5 1.93990 0.00000 0.00000 0.00002 0.00002 1.93992 A6 1.92106 0.00000 0.00000 -0.00003 -0.00003 1.92103 A7 1.94295 0.00000 0.00000 -0.00003 -0.00003 1.94293 A8 1.98712 -0.00001 0.00000 -0.00005 -0.00005 1.98707 A9 1.84555 0.00001 0.00000 0.00005 0.00005 1.84560 A10 1.92037 0.00001 0.00000 0.00004 0.00004 1.92042 A11 1.85380 0.00000 0.00000 -0.00001 -0.00001 1.85379 A12 1.90755 0.00000 0.00000 -0.00001 -0.00001 1.90755 A13 1.89415 0.00000 0.00000 -0.00001 -0.00001 1.89414 A14 1.95477 -0.00001 0.00000 -0.00001 -0.00001 1.95476 A15 1.95071 0.00001 0.00000 0.00003 0.00003 1.95074 A16 1.91626 0.00000 0.00000 0.00000 0.00000 1.91626 A17 1.77224 0.00000 0.00000 0.00000 0.00000 1.77224 A18 1.96584 0.00000 0.00000 -0.00002 -0.00002 1.96582 A19 1.89258 0.00000 0.00000 0.00003 0.00003 1.89261 A20 1.90097 0.00000 0.00000 -0.00006 -0.00006 1.90092 A21 1.96379 0.00000 0.00000 -0.00002 -0.00002 1.96378 A22 1.86992 0.00000 0.00000 0.00001 0.00001 1.86993 A23 1.91296 0.00000 0.00000 0.00003 0.00003 1.91299 A24 1.92103 0.00000 0.00000 0.00001 0.00001 1.92104 A25 1.93639 0.00000 0.00000 -0.00002 -0.00002 1.93638 A26 1.93874 0.00000 0.00000 0.00000 0.00000 1.93874 A27 1.92839 0.00000 0.00000 0.00000 0.00000 1.92839 A28 1.88281 0.00000 0.00000 0.00003 0.00003 1.88284 A29 1.89135 0.00000 0.00000 -0.00001 -0.00001 1.89133 A30 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A31 1.97134 0.00000 0.00000 -0.00001 -0.00001 1.97133 A32 1.90775 0.00000 0.00000 0.00000 0.00000 1.90774 A33 1.74813 0.00000 0.00000 -0.00002 -0.00002 1.74811 D1 -0.98849 0.00000 0.00000 0.00065 0.00065 -0.98784 D2 1.19443 0.00000 0.00000 0.00064 0.00064 1.19508 D3 -2.99435 0.00000 0.00000 0.00064 0.00064 -2.99371 D4 -3.09022 0.00000 0.00000 0.00063 0.00063 -3.08958 D5 -0.90730 0.00000 0.00000 0.00063 0.00063 -0.90667 D6 1.18711 0.00000 0.00000 0.00063 0.00063 1.18773 D7 1.09120 0.00000 0.00000 0.00063 0.00063 1.09183 D8 -3.00906 0.00000 0.00000 0.00062 0.00062 -3.00844 D9 -0.91466 0.00000 0.00000 0.00062 0.00062 -0.91404 D10 0.98896 0.00000 0.00000 0.00011 0.00011 0.98908 D11 -1.12937 0.00000 0.00000 0.00012 0.00012 -1.12925 D12 2.92914 0.00000 0.00000 0.00013 0.00013 2.92927 D13 -3.09932 0.00000 0.00000 0.00007 0.00007 -3.09925 D14 1.06554 0.00000 0.00000 0.00008 0.00008 1.06562 D15 -1.15914 0.00000 0.00000 0.00009 0.00009 -1.15906 D16 -1.07011 0.00000 0.00000 0.00008 0.00008 -1.07002 D17 3.09475 0.00000 0.00000 0.00009 0.00009 3.09484 D18 0.87007 0.00000 0.00000 0.00010 0.00010 0.87017 D19 2.68947 0.00000 0.00000 -0.00003 -0.00003 2.68944 D20 0.62324 0.00000 0.00000 -0.00002 -0.00002 0.62322 D21 -1.44790 -0.00001 0.00000 -0.00006 -0.00006 -1.44796 D22 1.07801 0.00000 0.00000 -0.00042 -0.00042 1.07759 D23 -0.95131 0.00000 0.00000 -0.00042 -0.00042 -0.95172 D24 -3.08627 0.00000 0.00000 -0.00038 -0.00038 -3.08665 D25 -1.02754 0.00000 0.00000 -0.00041 -0.00041 -1.02795 D26 -3.05685 0.00000 0.00000 -0.00040 -0.00040 -3.05726 D27 1.09137 0.00000 0.00000 -0.00037 -0.00037 1.09100 D28 -2.98862 0.00000 0.00000 -0.00041 -0.00041 -2.98903 D29 1.26525 0.00000 0.00000 -0.00040 -0.00040 1.26485 D30 -0.86972 0.00000 0.00000 -0.00036 -0.00036 -0.87008 D31 1.10237 0.00000 0.00000 -0.00010 -0.00010 1.10227 D32 3.11849 0.00000 0.00000 -0.00009 -0.00009 3.11840 D33 -1.11634 0.00000 0.00000 -0.00010 -0.00010 -1.11644 D34 1.08120 0.00000 0.00000 -0.00033 -0.00033 1.08087 D35 -1.01303 0.00000 0.00000 -0.00035 -0.00035 -1.01338 D36 -3.10388 0.00000 0.00000 -0.00035 -0.00035 -3.10424 D37 -3.09474 0.00000 0.00000 -0.00029 -0.00029 -3.09503 D38 1.09421 0.00000 0.00000 -0.00031 -0.00031 1.09390 D39 -0.99664 0.00000 0.00000 -0.00031 -0.00031 -0.99695 D40 -1.04241 0.00000 0.00000 -0.00025 -0.00025 -1.04267 D41 -3.13664 0.00000 0.00000 -0.00028 -0.00028 -3.13692 D42 1.05569 0.00000 0.00000 -0.00028 -0.00028 1.05541 D43 -1.68413 0.00000 0.00000 -0.00014 -0.00014 -1.68428 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-7.181678D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5134 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0893 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5326 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4554 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5268 -DE/DX = 0.0 ! ! R10 R(7,18) 1.415 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0909 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0913 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5224 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0879 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0912 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3001 -DE/DX = 0.0 ! ! R18 R(18,19) 1.424 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9683 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.5888 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1281 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1819 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6502 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.1479 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3229 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8534 -DE/DX = 0.0 ! ! A9 A(2,5,16) 105.7422 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0294 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.2148 -DE/DX = 0.0 ! ! A12 A(7,5,16) 109.2948 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5266 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.0003 -DE/DX = 0.0 ! ! A15 A(5,7,18) 111.7675 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.7934 -DE/DX = 0.0 ! ! A17 A(8,7,18) 101.542 -DE/DX = 0.0 ! ! A18 A(9,7,18) 112.6342 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.4371 -DE/DX = 0.0 ! ! A20 A(7,9,11) 108.9178 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.517 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1386 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.6045 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0667 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9471 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.0817 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.4885 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8773 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.3662 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.965 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.9497 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.3058 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.1606 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.6361 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 68.4359 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -171.5636 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.0564 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -51.9843 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.0161 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 62.5213 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -172.4066 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.4062 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 56.6634 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -64.7079 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 167.8273 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -177.578 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.0507 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -66.4141 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -61.3126 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.3161 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) 49.8514 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 154.0954 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 35.7089 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -82.9587 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 61.7654 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -54.5058 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -176.8305 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -58.8735 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -175.1447 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) 62.5306 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -171.2353 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) 72.4935 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) -49.8311 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 63.1614 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) 178.6764 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -63.9617 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 61.948 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -58.0424 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -177.8395 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.3158 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 62.6938 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -57.1033 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -59.7259 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -179.7163 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 60.4867 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 04:36:18 2017.