Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105282/Gau-39583.inp" -scrdir="/scratch/8105282/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 39595. 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-rs-avtz-16ooh-p01.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 0.35046 -0.01722 2.55943 6 1.1668 0.13157 1.84511 1 1.29151 1.20565 1.68815 1 2.08462 -0.27716 2.27922 6 0.84632 -0.57272 0.53726 1 0.81982 -1.66032 0.66021 6 -0.46057 -0.13088 -0.15406 1 -0.35344 -0.3166 -1.23127 6 -1.68206 -0.89214 0.38416 1 -1.79951 -0.67986 1.45493 1 -1.46006 -1.96309 0.29532 6 -2.985 -0.57299 -0.35872 1 -2.89 -0.78644 -1.43078 1 -3.26252 0.47929 -0.24534 1 -3.80663 -1.1844 0.03144 8 2.00551 -0.32699 -0.34232 8 1.98583 -1.10472 -1.41036 8 -0.76303 1.25081 0.05846 8 0.2676 2.05003 -0.59133 1 -0.2545 2.47021 -1.29941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0926 estimate D2E/DX2 ! ! R3 R(2,4) 1.0945 estimate D2E/DX2 ! ! R4 R(2,5) 1.5196 estimate D2E/DX2 ! ! R5 R(5,6) 1.0948 estimate D2E/DX2 ! ! R6 R(5,7) 1.5431 estimate D2E/DX2 ! ! R7 R(5,16) 1.4757 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.5366 estimate D2E/DX2 ! ! R10 R(7,18) 1.4303 estimate D2E/DX2 ! ! R11 R(9,10) 1.0979 estimate D2E/DX2 ! ! R12 R(9,11) 1.0973 estimate D2E/DX2 ! ! R13 R(9,12) 1.5334 estimate D2E/DX2 ! ! R14 R(12,13) 1.0972 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,15) 1.096 estimate D2E/DX2 ! ! R17 R(16,17) 1.3213 estimate D2E/DX2 ! ! R18 R(18,19) 1.4571 estimate D2E/DX2 ! ! R19 R(19,20) 0.9749 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2044 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4045 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.9542 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.1698 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8568 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1901 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.645 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.5623 estimate D2E/DX2 ! ! A9 A(2,5,16) 105.6724 estimate D2E/DX2 ! ! A10 A(6,5,7) 108.3161 estimate D2E/DX2 ! ! A11 A(6,5,16) 104.5576 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.5217 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.9606 estimate D2E/DX2 ! ! A14 A(5,7,9) 111.9911 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.9008 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.7122 estimate D2E/DX2 ! ! A17 A(8,7,18) 109.2504 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.9775 estimate D2E/DX2 ! ! A19 A(7,9,10) 109.3207 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.1174 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.7431 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.8164 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.9586 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.6214 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.0571 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.437 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.3916 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0775 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7108 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.0279 estimate D2E/DX2 ! ! A31 A(5,16,17) 111.8428 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.3025 estimate D2E/DX2 ! ! A33 A(18,19,20) 100.457 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -66.2283 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 58.1458 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.32 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.1682 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -61.4577 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.0765 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 53.2036 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 177.5778 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.888 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 153.6255 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -85.4901 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 32.7499 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -80.2862 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 40.5982 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 158.8382 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 33.7064 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 154.5908 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -87.1693 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 167.0834 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 49.1358 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -67.2166 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 61.6981 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -53.6907 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -174.9776 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -178.4371 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 66.1741 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -55.1128 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -61.1539 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -176.5426 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 62.1704 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 65.3764 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -54.7623 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -172.3602 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 57.4714 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -63.0852 estimate D2E/DX2 ! ! D36 D(7,9,12,15) 176.8707 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -179.5529 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 59.8906 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -60.1535 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -62.4085 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 177.0349 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 56.9908 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 112.9909 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 0.350463 -0.017220 2.559429 2 6 0 1.166802 0.131567 1.845110 3 1 0 1.291514 1.205647 1.688145 4 1 0 2.084621 -0.277164 2.279216 5 6 0 0.846316 -0.572724 0.537262 6 1 0 0.819823 -1.660320 0.660212 7 6 0 -0.460574 -0.130881 -0.154059 8 1 0 -0.353435 -0.316595 -1.231266 9 6 0 -1.682057 -0.892140 0.384159 10 1 0 -1.799513 -0.679861 1.454933 11 1 0 -1.460063 -1.963090 0.295316 12 6 0 -2.984996 -0.572989 -0.358722 13 1 0 -2.890003 -0.786437 -1.430778 14 1 0 -3.262517 0.479291 -0.245336 15 1 0 -3.806633 -1.184398 0.031438 16 8 0 2.005511 -0.326994 -0.342320 17 8 0 1.985831 -1.104723 -1.410358 18 8 0 -0.763026 1.250805 0.058460 19 8 0 0.267596 2.050030 -0.591332 20 1 0 -0.254502 2.470209 -1.299411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094897 0.000000 3 H 1.772037 1.092629 0.000000 4 H 1.775780 1.094487 1.782446 0.000000 5 C 2.154905 1.519606 2.164564 2.157582 0.000000 6 H 2.554819 2.176060 3.081056 2.476693 1.094844 7 C 2.834381 2.591121 2.872253 3.524237 1.543085 8 H 3.867101 3.460644 3.680494 4.274243 2.152370 9 C 3.102970 3.361302 3.865645 4.261138 2.553064 10 H 2.506272 3.099948 3.628219 3.991003 2.802501 11 H 3.491507 3.699982 4.421769 4.398067 2.703893 12 C 4.466517 4.752968 5.063768 5.722521 3.934684 13 H 5.197506 5.294510 5.584010 6.226580 4.228349 14 H 4.600745 4.910167 5.000514 5.961331 4.312969 15 H 5.003448 5.454927 5.869250 6.370436 4.720163 16 O 3.354891 2.387166 2.642266 2.623203 1.475731 17 O 4.429029 3.577330 3.926908 3.782535 2.318349 18 O 3.017050 2.858155 2.622794 3.921166 2.478808 19 O 3.769308 3.228827 2.637690 4.117943 2.913328 20 H 4.630759 4.168617 3.593713 5.081941 3.720834 6 7 8 9 10 6 H 0.000000 7 C 2.154446 0.000000 8 H 2.599965 1.098337 0.000000 9 C 2.631674 1.536624 2.169352 0.000000 10 H 2.907542 2.164022 3.072258 1.097914 0.000000 11 H 2.328669 2.134925 2.503203 1.097319 1.762559 12 C 4.086216 2.571002 2.784274 1.533421 2.169363 13 H 4.347266 2.821682 2.587418 2.182728 3.086722 14 H 4.697175 2.869064 3.173051 2.185164 2.524862 15 H 4.693182 3.512893 3.777841 2.173396 2.511857 16 O 2.046628 2.481024 2.520904 3.800700 4.222895 17 O 2.440394 2.917457 2.474952 4.088873 4.766469 18 O 3.367813 1.430279 2.070725 2.354339 2.598444 19 O 3.954493 2.340473 2.529053 3.661843 3.989041 20 H 4.696335 2.849555 2.789392 4.022153 4.460539 11 12 13 14 15 11 H 0.000000 12 C 2.164617 0.000000 13 H 2.531529 1.097218 0.000000 14 H 3.083240 1.094151 1.773727 0.000000 15 H 2.486440 1.095962 1.771062 1.772153 0.000000 16 O 3.885047 4.996593 5.036059 5.330255 5.886922 17 O 3.939582 5.108601 4.886254 5.604599 5.969737 18 O 3.297132 2.904723 3.300336 2.633435 3.898011 19 O 4.458260 4.184936 4.326736 3.879257 5.239152 20 H 4.863196 4.195420 4.191523 3.758056 5.267347 16 17 18 19 20 16 O 0.000000 17 O 1.321346 0.000000 18 O 3.211677 3.906681 0.000000 19 O 2.955097 3.684508 1.457111 0.000000 20 H 3.721294 4.220372 1.894560 0.974942 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 0.350463 -0.017220 2.559429 2 6 0 1.166802 0.131567 1.845110 3 1 0 1.291514 1.205647 1.688145 4 1 0 2.084621 -0.277164 2.279216 5 6 0 0.846316 -0.572724 0.537262 6 1 0 0.819823 -1.660320 0.660212 7 6 0 -0.460574 -0.130881 -0.154059 8 1 0 -0.353435 -0.316595 -1.231266 9 6 0 -1.682057 -0.892140 0.384159 10 1 0 -1.799513 -0.679861 1.454933 11 1 0 -1.460063 -1.963090 0.295316 12 6 0 -2.984996 -0.572989 -0.358722 13 1 0 -2.890003 -0.786437 -1.430778 14 1 0 -3.262517 0.479291 -0.245336 15 1 0 -3.806633 -1.184398 0.031438 16 8 0 2.005511 -0.326994 -0.342320 17 8 0 1.985831 -1.104723 -1.410358 18 8 0 -0.763026 1.250805 0.058460 19 8 0 0.267596 2.050030 -0.591332 20 1 0 -0.254502 2.470209 -1.299411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630317 1.0944189 1.0089013 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 503.7102255692 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 = 503.6983477880 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.57D-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) = -497.860047633 A.U. after 19 cycles NFock= 19 Conv=0.72D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36772 -19.32374 -19.31959 -19.31849 -10.36090 Alpha occ. eigenvalues -- -10.35829 -10.30616 -10.29102 -10.28640 -1.28868 Alpha occ. eigenvalues -- -1.22997 -1.03325 -0.98240 -0.89108 -0.84987 Alpha occ. eigenvalues -- -0.79278 -0.72098 -0.68528 -0.63687 -0.61323 Alpha occ. eigenvalues -- -0.60724 -0.57941 -0.55946 -0.54084 -0.53046 Alpha occ. eigenvalues -- -0.52449 -0.49776 -0.48923 -0.47412 -0.45965 Alpha occ. eigenvalues -- -0.44548 -0.43960 -0.43217 -0.40602 -0.37795 Alpha occ. eigenvalues -- -0.36617 -0.35164 Alpha virt. eigenvalues -- 0.02788 0.03267 0.03721 0.04184 0.05174 Alpha virt. eigenvalues -- 0.05589 0.05648 0.06389 0.06794 0.07670 Alpha virt. eigenvalues -- 0.08196 0.08912 0.10041 0.10572 0.11199 Alpha virt. eigenvalues -- 0.11660 0.11997 0.12153 0.12828 0.13181 Alpha virt. eigenvalues -- 0.13454 0.13955 0.14415 0.14624 0.15018 Alpha virt. eigenvalues -- 0.15342 0.15809 0.16470 0.17060 0.17853 Alpha virt. eigenvalues -- 0.18396 0.18700 0.19621 0.19702 0.20608 Alpha virt. eigenvalues -- 0.21360 0.21452 0.21971 0.22482 0.23057 Alpha virt. eigenvalues -- 0.23696 0.24450 0.24545 0.25077 0.26002 Alpha virt. eigenvalues -- 0.26237 0.26360 0.26676 0.27308 0.27351 Alpha virt. eigenvalues -- 0.28327 0.28877 0.29320 0.29867 0.30608 Alpha virt. eigenvalues -- 0.30903 0.31506 0.32569 0.32875 0.33420 Alpha virt. eigenvalues -- 0.33861 0.34350 0.34657 0.35692 0.35716 Alpha virt. eigenvalues -- 0.36114 0.37236 0.37345 0.37574 0.37855 Alpha virt. eigenvalues -- 0.38518 0.38951 0.39314 0.39579 0.39807 Alpha virt. eigenvalues -- 0.40444 0.40929 0.41143 0.41764 0.42308 Alpha virt. eigenvalues -- 0.42798 0.43077 0.43679 0.43922 0.44384 Alpha virt. eigenvalues -- 0.44767 0.45305 0.45916 0.46054 0.46217 Alpha virt. eigenvalues -- 0.47080 0.47584 0.47949 0.49190 0.50102 Alpha virt. eigenvalues -- 0.50343 0.51319 0.51624 0.52392 0.52924 Alpha virt. eigenvalues -- 0.53268 0.53515 0.54536 0.55103 0.55687 Alpha virt. eigenvalues -- 0.56112 0.56314 0.57019 0.57456 0.57746 Alpha virt. eigenvalues -- 0.58440 0.59664 0.60896 0.61085 0.61652 Alpha virt. eigenvalues -- 0.61997 0.62927 0.63343 0.64335 0.65364 Alpha virt. eigenvalues -- 0.65940 0.67443 0.67639 0.67957 0.69186 Alpha virt. eigenvalues -- 0.70224 0.70775 0.71064 0.72303 0.73354 Alpha virt. eigenvalues -- 0.73596 0.74846 0.74991 0.76325 0.76524 Alpha virt. eigenvalues -- 0.77665 0.77889 0.78396 0.78942 0.79518 Alpha virt. eigenvalues -- 0.79984 0.80773 0.81314 0.81629 0.82735 Alpha virt. eigenvalues -- 0.83219 0.83540 0.84277 0.85061 0.85261 Alpha virt. eigenvalues -- 0.86109 0.87007 0.87377 0.87602 0.88533 Alpha virt. eigenvalues -- 0.89062 0.89308 0.90226 0.91429 0.91950 Alpha virt. eigenvalues -- 0.92675 0.92973 0.93540 0.93921 0.95040 Alpha virt. eigenvalues -- 0.95569 0.96095 0.96392 0.97582 0.97714 Alpha virt. eigenvalues -- 0.97997 0.98768 0.99247 1.00245 1.00692 Alpha virt. eigenvalues -- 1.01019 1.01624 1.02231 1.02618 1.03663 Alpha virt. eigenvalues -- 1.04376 1.05331 1.05693 1.06192 1.06523 Alpha virt. eigenvalues -- 1.07725 1.09028 1.09266 1.10497 1.11034 Alpha virt. eigenvalues -- 1.12250 1.12505 1.13892 1.14101 1.14628 Alpha virt. eigenvalues -- 1.14828 1.15769 1.16597 1.16806 1.17757 Alpha virt. eigenvalues -- 1.18743 1.19236 1.20146 1.20698 1.21743 Alpha virt. eigenvalues -- 1.21908 1.23093 1.23744 1.24097 1.25024 Alpha virt. eigenvalues -- 1.26527 1.26775 1.27722 1.28162 1.29049 Alpha virt. eigenvalues -- 1.29482 1.30834 1.31632 1.32915 1.33552 Alpha virt. eigenvalues -- 1.34713 1.35463 1.35869 1.36807 1.37703 Alpha virt. eigenvalues -- 1.38044 1.38680 1.40589 1.41669 1.42529 Alpha virt. eigenvalues -- 1.42819 1.44304 1.44909 1.45239 1.46151 Alpha virt. eigenvalues -- 1.47161 1.48268 1.49569 1.50210 1.50594 Alpha virt. eigenvalues -- 1.51406 1.52230 1.52609 1.53199 1.53971 Alpha virt. eigenvalues -- 1.54585 1.55013 1.56069 1.56687 1.56935 Alpha virt. eigenvalues -- 1.57561 1.58108 1.59269 1.59574 1.60594 Alpha virt. eigenvalues -- 1.60767 1.61951 1.62065 1.62444 1.63259 Alpha virt. eigenvalues -- 1.64007 1.64169 1.65630 1.66306 1.66965 Alpha virt. eigenvalues -- 1.67492 1.68270 1.69733 1.70890 1.71343 Alpha virt. eigenvalues -- 1.72020 1.73612 1.74422 1.75420 1.75833 Alpha virt. eigenvalues -- 1.76902 1.78215 1.78806 1.80118 1.80289 Alpha virt. eigenvalues -- 1.81783 1.82418 1.83259 1.84180 1.84236 Alpha virt. eigenvalues -- 1.85394 1.86186 1.87501 1.87575 1.88786 Alpha virt. eigenvalues -- 1.89655 1.90398 1.91733 1.92832 1.93474 Alpha virt. eigenvalues -- 1.94511 1.95226 1.96991 1.98210 1.99779 Alpha virt. eigenvalues -- 2.00212 2.01578 2.02112 2.02948 2.04886 Alpha virt. eigenvalues -- 2.05945 2.06836 2.08783 2.09100 2.10322 Alpha virt. eigenvalues -- 2.11267 2.12117 2.12915 2.13700 2.14492 Alpha virt. eigenvalues -- 2.15164 2.16280 2.16785 2.17317 2.17633 Alpha virt. eigenvalues -- 2.17916 2.20837 2.21789 2.23454 2.23833 Alpha virt. eigenvalues -- 2.24243 2.25119 2.26696 2.27759 2.28722 Alpha virt. eigenvalues -- 2.30205 2.31372 2.32293 2.33604 2.34999 Alpha virt. eigenvalues -- 2.36175 2.36971 2.38223 2.40430 2.41772 Alpha virt. eigenvalues -- 2.43481 2.44849 2.45269 2.47547 2.47888 Alpha virt. eigenvalues -- 2.49293 2.50073 2.52011 2.53588 2.54910 Alpha virt. eigenvalues -- 2.55512 2.58141 2.60215 2.61490 2.63216 Alpha virt. eigenvalues -- 2.64000 2.64851 2.69096 2.70953 2.71791 Alpha virt. eigenvalues -- 2.72837 2.76230 2.78229 2.78938 2.80108 Alpha virt. eigenvalues -- 2.82195 2.83909 2.87728 2.89089 2.89545 Alpha virt. eigenvalues -- 2.90580 2.93053 2.94109 2.98295 2.99773 Alpha virt. eigenvalues -- 3.01933 3.02551 3.05107 3.06318 3.07182 Alpha virt. eigenvalues -- 3.11166 3.12396 3.15431 3.18844 3.19850 Alpha virt. eigenvalues -- 3.21054 3.21824 3.23733 3.25909 3.26874 Alpha virt. eigenvalues -- 3.27644 3.29033 3.30208 3.33127 3.34555 Alpha virt. eigenvalues -- 3.37259 3.37819 3.38524 3.40922 3.42345 Alpha virt. eigenvalues -- 3.43292 3.44450 3.45212 3.46006 3.47220 Alpha virt. eigenvalues -- 3.48252 3.50033 3.50979 3.52326 3.53418 Alpha virt. eigenvalues -- 3.54066 3.56094 3.57033 3.58717 3.59494 Alpha virt. eigenvalues -- 3.61955 3.62955 3.64442 3.64864 3.67226 Alpha virt. eigenvalues -- 3.67456 3.68875 3.70272 3.71193 3.71783 Alpha virt. eigenvalues -- 3.73495 3.74201 3.75576 3.77841 3.78889 Alpha virt. eigenvalues -- 3.79264 3.81089 3.81369 3.82045 3.83670 Alpha virt. eigenvalues -- 3.85269 3.87360 3.89490 3.90179 3.91306 Alpha virt. eigenvalues -- 3.93317 3.95520 3.96611 3.98473 3.99241 Alpha virt. eigenvalues -- 4.00974 4.02625 4.03432 4.05193 4.06244 Alpha virt. eigenvalues -- 4.06701 4.08518 4.08943 4.11289 4.11636 Alpha virt. eigenvalues -- 4.12439 4.14358 4.15158 4.15456 4.16666 Alpha virt. eigenvalues -- 4.17757 4.19551 4.20021 4.23585 4.24272 Alpha virt. eigenvalues -- 4.26315 4.27899 4.30052 4.31556 4.33739 Alpha virt. eigenvalues -- 4.35567 4.36780 4.37617 4.38459 4.40061 Alpha virt. eigenvalues -- 4.41485 4.42198 4.44128 4.45663 4.49180 Alpha virt. eigenvalues -- 4.50046 4.51567 4.52632 4.55087 4.56525 Alpha virt. eigenvalues -- 4.57837 4.58861 4.59520 4.61948 4.62007 Alpha virt. eigenvalues -- 4.62714 4.63935 4.66803 4.67342 4.67830 Alpha virt. eigenvalues -- 4.70575 4.71713 4.74595 4.77090 4.78255 Alpha virt. eigenvalues -- 4.80297 4.80937 4.82341 4.83196 4.84312 Alpha virt. eigenvalues -- 4.85454 4.89502 4.91603 4.92751 4.95437 Alpha virt. eigenvalues -- 4.96963 4.98826 4.99995 5.01648 5.02294 Alpha virt. eigenvalues -- 5.03866 5.05144 5.07379 5.08289 5.09464 Alpha virt. eigenvalues -- 5.11957 5.13214 5.15772 5.15813 5.17443 Alpha virt. eigenvalues -- 5.18361 5.20484 5.21945 5.23405 5.23727 Alpha virt. eigenvalues -- 5.26819 5.27424 5.29674 5.31827 5.34985 Alpha virt. eigenvalues -- 5.37521 5.39523 5.40896 5.41701 5.44268 Alpha virt. eigenvalues -- 5.47819 5.48914 5.49933 5.53472 5.57237 Alpha virt. eigenvalues -- 5.58007 5.61401 5.64162 5.65540 5.66729 Alpha virt. eigenvalues -- 5.73435 5.77744 5.81022 5.85373 5.88017 Alpha virt. eigenvalues -- 5.89911 5.92059 5.93718 5.94665 5.95614 Alpha virt. eigenvalues -- 5.96410 5.98623 6.02705 6.04407 6.12445 Alpha virt. eigenvalues -- 6.16490 6.19685 6.22840 6.25669 6.26589 Alpha virt. eigenvalues -- 6.30647 6.32537 6.35406 6.42193 6.43864 Alpha virt. eigenvalues -- 6.45994 6.48320 6.48661 6.51825 6.54081 Alpha virt. eigenvalues -- 6.54692 6.56359 6.57760 6.60254 6.64772 Alpha virt. eigenvalues -- 6.65643 6.68133 6.70228 6.71971 6.76706 Alpha virt. eigenvalues -- 6.78444 6.79866 6.83695 6.86951 6.89808 Alpha virt. eigenvalues -- 6.91091 6.93475 6.96261 6.98634 7.00457 Alpha virt. eigenvalues -- 7.03270 7.08863 7.09526 7.12442 7.17289 Alpha virt. eigenvalues -- 7.19841 7.21180 7.24656 7.27288 7.32981 Alpha virt. eigenvalues -- 7.37219 7.44779 7.49799 7.59879 7.69669 Alpha virt. eigenvalues -- 7.80314 7.82822 7.93972 8.17374 8.30597 Alpha virt. eigenvalues -- 8.34441 13.32059 14.76283 15.16099 15.51875 Alpha virt. eigenvalues -- 17.16078 17.34158 17.88513 18.15870 18.57611 Beta occ. eigenvalues -- -19.35872 -19.32367 -19.31845 -19.30289 -10.36126 Beta occ. eigenvalues -- -10.35804 -10.30617 -10.29102 -10.28639 -1.26029 Beta occ. eigenvalues -- -1.22962 -1.03246 -0.95493 -0.88803 -0.83725 Beta occ. eigenvalues -- -0.79226 -0.71765 -0.68239 -0.63211 -0.60525 Beta occ. eigenvalues -- -0.59911 -0.55517 -0.55083 -0.54012 -0.52616 Beta occ. eigenvalues -- -0.49641 -0.48816 -0.48197 -0.47362 -0.45609 Beta occ. eigenvalues -- -0.44389 -0.43597 -0.42891 -0.39505 -0.36895 Beta occ. eigenvalues -- -0.34590 Beta virt. eigenvalues -- -0.03187 0.02803 0.03300 0.03720 0.04235 Beta virt. eigenvalues -- 0.05183 0.05614 0.05685 0.06406 0.06852 Beta virt. eigenvalues -- 0.07761 0.08233 0.08942 0.10069 0.10605 Beta virt. eigenvalues -- 0.11225 0.11690 0.12053 0.12147 0.12949 Beta virt. eigenvalues -- 0.13244 0.13493 0.14034 0.14614 0.14701 Beta virt. eigenvalues -- 0.15066 0.15546 0.15851 0.16491 0.17095 Beta virt. eigenvalues -- 0.17865 0.18476 0.18760 0.19635 0.19875 Beta virt. eigenvalues -- 0.20627 0.21501 0.21915 0.22095 0.22711 Beta virt. eigenvalues -- 0.23233 0.23743 0.24467 0.24646 0.25403 Beta virt. eigenvalues -- 0.26054 0.26356 0.26461 0.26779 0.27426 Beta virt. eigenvalues -- 0.27604 0.28393 0.29173 0.29348 0.29942 Beta virt. eigenvalues -- 0.30674 0.30987 0.31512 0.32598 0.32938 Beta virt. eigenvalues -- 0.33429 0.33851 0.34363 0.34682 0.35703 Beta virt. eigenvalues -- 0.35736 0.36136 0.37286 0.37428 0.37603 Beta virt. eigenvalues -- 0.37894 0.38529 0.39016 0.39346 0.39605 Beta virt. eigenvalues -- 0.39824 0.40471 0.40963 0.41155 0.41781 Beta virt. eigenvalues -- 0.42323 0.42825 0.43125 0.43688 0.43983 Beta virt. eigenvalues -- 0.44420 0.44823 0.45336 0.45983 0.46082 Beta virt. eigenvalues -- 0.46256 0.47104 0.47635 0.47988 0.49240 Beta virt. eigenvalues -- 0.50114 0.50370 0.51325 0.51665 0.52409 Beta virt. eigenvalues -- 0.52945 0.53305 0.53547 0.54544 0.55115 Beta virt. eigenvalues -- 0.55700 0.56142 0.56352 0.57055 0.57477 Beta virt. eigenvalues -- 0.57819 0.58485 0.59752 0.60934 0.61125 Beta virt. eigenvalues -- 0.61705 0.62004 0.62999 0.63422 0.64405 Beta virt. eigenvalues -- 0.65429 0.66045 0.67481 0.67676 0.67996 Beta virt. eigenvalues -- 0.69308 0.70318 0.70793 0.71098 0.72385 Beta virt. eigenvalues -- 0.73373 0.73702 0.74894 0.75034 0.76350 Beta virt. eigenvalues -- 0.76583 0.77763 0.77958 0.78623 0.79013 Beta virt. eigenvalues -- 0.79530 0.80082 0.80849 0.81555 0.81855 Beta virt. eigenvalues -- 0.82810 0.83287 0.83586 0.84304 0.85143 Beta virt. eigenvalues -- 0.85392 0.86291 0.87140 0.87433 0.87734 Beta virt. eigenvalues -- 0.88576 0.89140 0.89371 0.90389 0.91460 Beta virt. eigenvalues -- 0.91979 0.92719 0.93037 0.93624 0.93988 Beta virt. eigenvalues -- 0.95123 0.95661 0.96146 0.96435 0.97623 Beta virt. eigenvalues -- 0.97790 0.98158 0.98836 0.99335 1.00280 Beta virt. eigenvalues -- 1.00783 1.01066 1.01672 1.02268 1.02711 Beta virt. eigenvalues -- 1.03798 1.04396 1.05352 1.05866 1.06381 Beta virt. eigenvalues -- 1.06574 1.07788 1.09067 1.09292 1.10570 Beta virt. eigenvalues -- 1.11115 1.12262 1.12570 1.14008 1.14137 Beta virt. eigenvalues -- 1.14686 1.15046 1.15864 1.16642 1.16872 Beta virt. eigenvalues -- 1.17801 1.18833 1.19266 1.20204 1.20786 Beta virt. eigenvalues -- 1.21783 1.21942 1.23138 1.23811 1.24154 Beta virt. eigenvalues -- 1.25149 1.26546 1.26812 1.27743 1.28267 Beta virt. eigenvalues -- 1.29087 1.29529 1.30860 1.31670 1.32957 Beta virt. eigenvalues -- 1.33613 1.34814 1.35515 1.35929 1.36881 Beta virt. eigenvalues -- 1.37800 1.38178 1.38738 1.40903 1.41856 Beta virt. eigenvalues -- 1.42552 1.42835 1.44403 1.44932 1.45337 Beta virt. eigenvalues -- 1.46233 1.47391 1.48304 1.49671 1.50342 Beta virt. eigenvalues -- 1.50664 1.51488 1.52324 1.52634 1.53257 Beta virt. eigenvalues -- 1.54019 1.54763 1.55072 1.56094 1.56726 Beta virt. eigenvalues -- 1.56978 1.57594 1.58146 1.59303 1.59646 Beta virt. eigenvalues -- 1.60692 1.60833 1.62040 1.62138 1.62557 Beta virt. eigenvalues -- 1.63319 1.64062 1.64260 1.65657 1.66371 Beta virt. eigenvalues -- 1.66993 1.67514 1.68326 1.69790 1.70950 Beta virt. eigenvalues -- 1.71400 1.72077 1.73735 1.74496 1.75490 Beta virt. eigenvalues -- 1.75867 1.76929 1.78243 1.78894 1.80189 Beta virt. eigenvalues -- 1.80332 1.81914 1.82492 1.83332 1.84270 Beta virt. eigenvalues -- 1.84312 1.85435 1.86204 1.87559 1.87613 Beta virt. eigenvalues -- 1.88907 1.89769 1.90487 1.91933 1.92937 Beta virt. eigenvalues -- 1.93607 1.94590 1.95336 1.97171 1.98272 Beta virt. eigenvalues -- 1.99967 2.00400 2.01703 2.02281 2.03283 Beta virt. eigenvalues -- 2.05184 2.06113 2.07093 2.09199 2.09391 Beta virt. eigenvalues -- 2.10772 2.11297 2.12241 2.13368 2.13993 Beta virt. eigenvalues -- 2.14904 2.15389 2.16543 2.17255 2.17426 Beta virt. eigenvalues -- 2.18101 2.18512 2.21335 2.22012 2.23588 Beta virt. eigenvalues -- 2.24175 2.24809 2.25603 2.27181 2.27947 Beta virt. eigenvalues -- 2.29265 2.30408 2.31587 2.32577 2.33893 Beta virt. eigenvalues -- 2.35324 2.36445 2.37178 2.38337 2.40705 Beta virt. eigenvalues -- 2.42101 2.43602 2.45072 2.45422 2.47889 Beta virt. eigenvalues -- 2.48094 2.49431 2.50184 2.52159 2.53939 Beta virt. eigenvalues -- 2.55171 2.55756 2.58321 2.60540 2.61755 Beta virt. eigenvalues -- 2.63432 2.64330 2.65157 2.69415 2.71166 Beta virt. eigenvalues -- 2.71952 2.72952 2.76523 2.78365 2.79119 Beta virt. eigenvalues -- 2.80420 2.82537 2.84140 2.87878 2.89307 Beta virt. eigenvalues -- 2.89814 2.90905 2.93122 2.94313 2.98478 Beta virt. eigenvalues -- 3.00092 3.02078 3.02777 3.05361 3.06457 Beta virt. eigenvalues -- 3.07362 3.11339 3.12900 3.15581 3.18978 Beta virt. eigenvalues -- 3.20001 3.21282 3.21935 3.23787 3.26420 Beta virt. eigenvalues -- 3.27187 3.27951 3.29263 3.30260 3.33834 Beta virt. eigenvalues -- 3.34830 3.37346 3.38170 3.38686 3.41008 Beta virt. eigenvalues -- 3.42434 3.43399 3.44517 3.45356 3.46073 Beta virt. eigenvalues -- 3.47291 3.48345 3.50151 3.51007 3.52363 Beta virt. eigenvalues -- 3.53481 3.54115 3.56149 3.57091 3.58801 Beta virt. eigenvalues -- 3.59514 3.61995 3.62995 3.64511 3.64896 Beta virt. eigenvalues -- 3.67281 3.67482 3.68919 3.70324 3.71220 Beta virt. eigenvalues -- 3.71825 3.73529 3.74271 3.75613 3.77868 Beta virt. eigenvalues -- 3.78947 3.79292 3.81185 3.81410 3.82083 Beta virt. eigenvalues -- 3.83715 3.85352 3.87405 3.89577 3.90260 Beta virt. eigenvalues -- 3.91371 3.93392 3.95574 3.96687 3.98611 Beta virt. eigenvalues -- 3.99373 4.01017 4.02664 4.03475 4.05262 Beta virt. eigenvalues -- 4.06367 4.06780 4.08535 4.09061 4.11353 Beta virt. eigenvalues -- 4.11805 4.12610 4.14481 4.15211 4.15641 Beta virt. eigenvalues -- 4.16702 4.17789 4.19651 4.20116 4.23641 Beta virt. eigenvalues -- 4.24369 4.26493 4.28017 4.30271 4.31775 Beta virt. eigenvalues -- 4.33813 4.36054 4.37260 4.38321 4.38641 Beta virt. eigenvalues -- 4.40457 4.42220 4.42304 4.44383 4.45839 Beta virt. eigenvalues -- 4.49228 4.50432 4.51737 4.52751 4.55158 Beta virt. eigenvalues -- 4.56757 4.58047 4.58954 4.59654 4.62041 Beta virt. eigenvalues -- 4.62306 4.62774 4.64303 4.67102 4.68113 Beta virt. eigenvalues -- 4.68324 4.71178 4.71800 4.74948 4.77272 Beta virt. eigenvalues -- 4.78365 4.80447 4.81009 4.82405 4.83404 Beta virt. eigenvalues -- 4.84723 4.85559 4.89706 4.91676 4.92817 Beta virt. eigenvalues -- 4.95555 4.97012 4.98946 5.00164 5.01723 Beta virt. eigenvalues -- 5.02392 5.03956 5.05207 5.07531 5.08359 Beta virt. eigenvalues -- 5.09506 5.11995 5.13252 5.15826 5.15892 Beta virt. eigenvalues -- 5.17506 5.18473 5.20517 5.22030 5.23443 Beta virt. eigenvalues -- 5.23753 5.26841 5.27509 5.29749 5.31867 Beta virt. eigenvalues -- 5.35016 5.37559 5.39564 5.40939 5.41750 Beta virt. eigenvalues -- 5.44308 5.47935 5.48947 5.50013 5.53495 Beta virt. eigenvalues -- 5.57382 5.58063 5.61531 5.64210 5.65670 Beta virt. eigenvalues -- 5.66810 5.73541 5.77852 5.81625 5.85613 Beta virt. eigenvalues -- 5.88465 5.89986 5.92366 5.94065 5.95128 Beta virt. eigenvalues -- 5.96458 5.96621 5.99674 6.02930 6.05456 Beta virt. eigenvalues -- 6.12639 6.16579 6.21114 6.25779 6.26803 Beta virt. eigenvalues -- 6.29552 6.31734 6.33885 6.35520 6.42636 Beta virt. eigenvalues -- 6.44123 6.46645 6.48708 6.50012 6.53734 Beta virt. eigenvalues -- 6.54384 6.55617 6.56504 6.58132 6.61616 Beta virt. eigenvalues -- 6.65450 6.67171 6.68916 6.71434 6.72426 Beta virt. eigenvalues -- 6.79224 6.82152 6.82873 6.85353 6.87258 Beta virt. eigenvalues -- 6.90075 6.92370 6.94653 6.98396 6.99774 Beta virt. eigenvalues -- 7.01192 7.04761 7.09018 7.10027 7.15621 Beta virt. eigenvalues -- 7.18720 7.20695 7.22078 7.24897 7.29491 Beta virt. eigenvalues -- 7.34122 7.38157 7.47861 7.49926 7.60027 Beta virt. eigenvalues -- 7.69703 7.81315 7.82881 7.95184 8.17396 Beta virt. eigenvalues -- 8.31418 8.34610 13.34940 14.76765 15.17037 Beta virt. eigenvalues -- 15.51900 17.16079 17.34149 17.88528 18.15885 Beta virt. eigenvalues -- 18.57614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375821 0.358859 -0.014852 -0.032917 0.006623 0.017686 2 C 0.358859 6.045656 0.345800 0.446840 -0.126718 -0.106614 3 H -0.014852 0.345800 0.381163 0.014944 0.011603 -0.012813 4 H -0.032917 0.446840 0.014944 0.432570 -0.050544 -0.036701 5 C 0.006623 -0.126718 0.011603 -0.050544 6.044512 0.289801 6 H 0.017686 -0.106614 -0.012813 -0.036701 0.289801 0.560931 7 C -0.022868 0.013088 -0.033966 0.002125 -0.374876 -0.019184 8 H 0.004050 0.019858 -0.002951 -0.003322 -0.047397 -0.015560 9 C 0.011518 -0.052667 -0.000402 -0.002925 0.177387 -0.004290 10 H 0.004161 -0.008993 -0.002118 -0.000582 -0.066043 -0.006381 11 H 0.001743 -0.006998 0.000451 -0.000924 0.032749 -0.011969 12 C -0.000723 0.004288 0.000453 0.000060 -0.032011 0.008670 13 H 0.000318 0.000441 0.000020 0.000085 0.004229 0.000460 14 H 0.000004 0.000764 -0.000102 0.000095 0.002413 0.000372 15 H -0.000363 -0.000519 0.000129 -0.000083 -0.002247 0.000542 16 O -0.005819 0.033960 0.010859 0.029633 -0.152619 -0.105735 17 O -0.000919 -0.011740 -0.003832 -0.004222 -0.096979 0.040057 18 O 0.011374 0.008769 0.003318 0.002854 -0.008398 0.002820 19 O 0.000027 0.002307 -0.020589 -0.001694 -0.006319 0.002748 20 H 0.000105 -0.002457 0.003248 -0.000384 0.005711 -0.000949 7 8 9 10 11 12 1 H -0.022868 0.004050 0.011518 0.004161 0.001743 -0.000723 2 C 0.013088 0.019858 -0.052667 -0.008993 -0.006998 0.004288 3 H -0.033966 -0.002951 -0.000402 -0.002118 0.000451 0.000453 4 H 0.002125 -0.003322 -0.002925 -0.000582 -0.000924 0.000060 5 C -0.374876 -0.047397 0.177387 -0.066043 0.032749 -0.032011 6 H -0.019184 -0.015560 -0.004290 -0.006381 -0.011969 0.008670 7 C 5.965626 0.229631 -0.310234 -0.005968 -0.073523 0.094905 8 H 0.229631 0.631705 -0.020070 0.001769 0.013913 -0.021731 9 C -0.310234 -0.020070 5.872666 0.412901 0.462224 -0.061917 10 H -0.005968 0.001769 0.412901 0.478175 -0.019706 -0.038092 11 H -0.073523 0.013913 0.462224 -0.019706 0.392815 -0.047497 12 C 0.094905 -0.021731 -0.061917 -0.038092 -0.047497 5.913996 13 H -0.003640 -0.019081 0.011446 0.000113 -0.003705 0.374994 14 H 0.000682 -0.001675 0.003157 -0.006774 0.000314 0.366681 15 H -0.002146 -0.002835 -0.040543 -0.002606 -0.003853 0.450583 16 O 0.110863 0.005755 -0.007404 0.008756 0.000229 -0.000370 17 O 0.095405 -0.060275 -0.014514 -0.001490 -0.005562 0.008100 18 O -0.100394 -0.086444 0.066275 0.014161 -0.001655 -0.012665 19 O -0.096206 0.020093 0.006801 -0.001218 -0.000645 -0.004373 20 H 0.000030 0.014444 -0.003585 -0.000956 0.000358 0.000242 13 14 15 16 17 18 1 H 0.000318 0.000004 -0.000363 -0.005819 -0.000919 0.011374 2 C 0.000441 0.000764 -0.000519 0.033960 -0.011740 0.008769 3 H 0.000020 -0.000102 0.000129 0.010859 -0.003832 0.003318 4 H 0.000085 0.000095 -0.000083 0.029633 -0.004222 0.002854 5 C 0.004229 0.002413 -0.002247 -0.152619 -0.096979 -0.008398 6 H 0.000460 0.000372 0.000542 -0.105735 0.040057 0.002820 7 C -0.003640 0.000682 -0.002146 0.110863 0.095405 -0.100394 8 H -0.019081 -0.001675 -0.002835 0.005755 -0.060275 -0.086444 9 C 0.011446 0.003157 -0.040543 -0.007404 -0.014514 0.066275 10 H 0.000113 -0.006774 -0.002606 0.008756 -0.001490 0.014161 11 H -0.003705 0.000314 -0.003853 0.000229 -0.005562 -0.001655 12 C 0.374994 0.366681 0.450583 -0.000370 0.008100 -0.012665 13 H 0.370390 0.009534 -0.002191 0.000375 -0.000352 -0.006318 14 H 0.009534 0.338045 -0.006203 0.000139 0.000106 -0.007950 15 H -0.002191 -0.006203 0.371063 -0.000254 0.000625 0.002564 16 O 0.000375 0.000139 -0.000254 8.593968 -0.245418 0.001983 17 O -0.000352 0.000106 0.000625 -0.245418 8.675466 0.002013 18 O -0.006318 -0.007950 0.002564 0.001983 0.002013 8.766743 19 O -0.000113 -0.000208 -0.000065 0.004983 -0.001998 -0.153981 20 H -0.000012 -0.000264 0.000045 -0.000840 -0.001172 0.011902 19 20 1 H 0.000027 0.000105 2 C 0.002307 -0.002457 3 H -0.020589 0.003248 4 H -0.001694 -0.000384 5 C -0.006319 0.005711 6 H 0.002748 -0.000949 7 C -0.096206 0.000030 8 H 0.020093 0.014444 9 C 0.006801 -0.003585 10 H -0.001218 -0.000956 11 H -0.000645 0.000358 12 C -0.004373 0.000242 13 H -0.000113 -0.000012 14 H -0.000208 -0.000264 15 H -0.000065 0.000045 16 O 0.004983 -0.000840 17 O -0.001998 -0.001172 18 O -0.153981 0.011902 19 O 8.385508 0.147407 20 H 0.147407 0.679296 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001323 -0.002488 0.004587 -0.002283 0.003221 0.000910 2 C -0.002488 0.006931 -0.000105 0.002248 -0.000984 -0.003454 3 H 0.004587 -0.000105 -0.004711 -0.002748 0.000787 0.000591 4 H -0.002283 0.002248 -0.002748 0.008524 -0.008176 -0.002329 5 C 0.003221 -0.000984 0.000787 -0.008176 -0.024560 0.001438 6 H 0.000910 -0.003454 0.000591 -0.002329 0.001438 0.017308 7 C -0.005433 -0.004353 0.000074 0.003871 0.017582 -0.006356 8 H 0.000656 0.003511 0.000717 -0.000717 0.001006 0.003385 9 C 0.001873 -0.000344 -0.000407 -0.001022 -0.012351 -0.000136 10 H 0.000308 -0.000039 0.000077 -0.000379 0.002774 0.001192 11 H 0.000173 -0.000258 -0.000028 -0.000233 0.000613 0.000043 12 C -0.000177 -0.000222 0.000126 0.000016 0.000525 -0.000188 13 H -0.000063 -0.000088 0.000005 0.000019 0.000412 0.000054 14 H -0.000022 -0.000124 0.000025 -0.000032 0.000234 0.000093 15 H -0.000011 -0.000026 0.000009 0.000006 -0.000306 -0.000046 16 O -0.000178 0.006410 -0.000504 0.005415 -0.011556 -0.009175 17 O 0.000187 -0.002511 -0.000113 -0.000695 0.013461 -0.000444 18 O -0.000297 -0.000938 0.001227 -0.000410 0.005303 0.000428 19 O -0.000060 0.000388 -0.000297 0.000310 -0.004881 -0.000257 20 H 0.000081 0.000273 -0.000039 -0.000024 0.000008 -0.000013 7 8 9 10 11 12 1 H -0.005433 0.000656 0.001873 0.000308 0.000173 -0.000177 2 C -0.004353 0.003511 -0.000344 -0.000039 -0.000258 -0.000222 3 H 0.000074 0.000717 -0.000407 0.000077 -0.000028 0.000126 4 H 0.003871 -0.000717 -0.001022 -0.000379 -0.000233 0.000016 5 C 0.017582 0.001006 -0.012351 0.002774 0.000613 0.000525 6 H -0.006356 0.003385 -0.000136 0.001192 0.000043 -0.000188 7 C 0.043132 -0.040749 0.022892 -0.009050 0.000350 0.001360 8 H -0.040749 0.030510 0.002862 0.002333 0.000694 -0.003552 9 C 0.022892 0.002862 -0.022041 0.004569 -0.002606 0.001076 10 H -0.009050 0.002333 0.004569 -0.000052 0.000469 -0.001149 11 H 0.000350 0.000694 -0.002606 0.000469 0.000460 0.000510 12 C 0.001360 -0.003552 0.001076 -0.001149 0.000510 0.001767 13 H -0.000608 0.000214 0.000576 -0.000163 -0.000198 0.000053 14 H -0.001023 -0.000440 0.000852 -0.000275 -0.000043 0.000533 15 H 0.001113 -0.000553 -0.000512 -0.000178 -0.000061 -0.000021 16 O -0.017560 0.014504 0.002886 0.000025 -0.000392 -0.000493 17 O 0.013403 -0.016634 0.000469 -0.000189 0.000616 -0.000001 18 O -0.006783 -0.001198 0.002663 -0.000153 0.000032 0.000455 19 O 0.006639 -0.002587 -0.000704 -0.000041 -0.000038 0.000221 20 H -0.002246 0.001520 0.000023 0.000018 0.000045 -0.000098 13 14 15 16 17 18 1 H -0.000063 -0.000022 -0.000011 -0.000178 0.000187 -0.000297 2 C -0.000088 -0.000124 -0.000026 0.006410 -0.002511 -0.000938 3 H 0.000005 0.000025 0.000009 -0.000504 -0.000113 0.001227 4 H 0.000019 -0.000032 0.000006 0.005415 -0.000695 -0.000410 5 C 0.000412 0.000234 -0.000306 -0.011556 0.013461 0.005303 6 H 0.000054 0.000093 -0.000046 -0.009175 -0.000444 0.000428 7 C -0.000608 -0.001023 0.001113 -0.017560 0.013403 -0.006783 8 H 0.000214 -0.000440 -0.000553 0.014504 -0.016634 -0.001198 9 C 0.000576 0.000852 -0.000512 0.002886 0.000469 0.002663 10 H -0.000163 -0.000275 -0.000178 0.000025 -0.000189 -0.000153 11 H -0.000198 -0.000043 -0.000061 -0.000392 0.000616 0.000032 12 C 0.000053 0.000533 -0.000021 -0.000493 -0.000001 0.000455 13 H -0.000296 0.000023 -0.000034 -0.000212 0.000132 0.000005 14 H 0.000023 -0.000177 0.000296 -0.000018 -0.000026 -0.000007 15 H -0.000034 0.000296 0.000410 -0.000015 0.000021 0.000051 16 O -0.000212 -0.000018 -0.000015 0.461379 -0.158273 -0.001757 17 O 0.000132 -0.000026 0.000021 -0.158273 0.851082 0.000507 18 O 0.000005 -0.000007 0.000051 -0.001757 0.000507 0.002426 19 O 0.000037 0.000020 0.000000 -0.000571 0.001287 0.000492 20 H -0.000040 -0.000003 -0.000011 0.000944 -0.000560 -0.000335 19 20 1 H -0.000060 0.000081 2 C 0.000388 0.000273 3 H -0.000297 -0.000039 4 H 0.000310 -0.000024 5 C -0.004881 0.000008 6 H -0.000257 -0.000013 7 C 0.006639 -0.002246 8 H -0.002587 0.001520 9 C -0.000704 0.000023 10 H -0.000041 0.000018 11 H -0.000038 0.000045 12 C 0.000221 -0.000098 13 H 0.000037 -0.000040 14 H 0.000020 -0.000003 15 H 0.000000 -0.000011 16 O -0.000571 0.000944 17 O 0.001287 -0.000560 18 O 0.000492 -0.000335 19 O 0.000460 0.000072 20 H 0.000072 0.000711 Mulliken charges and spin densities: 1 2 1 H 0.286176 -0.000339 2 C -0.963925 0.003826 3 H 0.319638 -0.000727 4 H 0.205094 0.001362 5 C 0.389125 -0.015450 6 H 0.396108 0.003045 7 C 0.530652 0.016255 8 H 0.340126 -0.004519 9 C -0.505823 0.000617 10 H 0.240891 0.000096 11 H 0.271241 0.000147 12 C -1.003593 0.000740 13 H 0.263007 -0.000173 14 H 0.300871 -0.000116 15 H 0.238358 0.000132 16 O -0.283044 0.290859 17 O -0.373298 0.701719 18 O -0.516970 0.001712 19 O -0.282463 0.000489 20 H 0.147830 0.000323 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.153018 0.004122 5 C 0.785233 -0.012406 7 C 0.870778 0.011737 9 C 0.006309 0.000861 12 C -0.201356 0.000584 16 O -0.283044 0.290859 17 O -0.373298 0.701719 18 O -0.516970 0.001712 19 O -0.134633 0.000813 Electronic spatial extent (au): = 1364.7386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6322 Y= -0.3722 Z= 1.0495 Tot= 2.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8292 YY= -53.2273 ZZ= -52.5284 XY= 1.2274 XZ= 5.3576 YZ= -5.7911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9675 YY= 1.6343 ZZ= 2.3332 XY= 1.2274 XZ= 5.3576 YZ= -5.7911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3139 YYY= 15.0695 ZZZ= -7.1563 XYY= -0.7039 XXY= 2.9079 XXZ= 7.7827 XZZ= -0.4305 YZZ= 11.1301 YYZ= -10.8818 XYZ= -0.9466 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -992.3368 YYYY= -366.9141 ZZZZ= -346.3586 XXXY= -0.4738 XXXZ= 3.3374 YYYX= -19.5050 YYYZ= -33.9160 ZZZX= -1.8499 ZZZY= -13.5269 XXYY= -227.8085 XXZZ= -227.0888 YYZZ= -111.6064 XXYZ= -10.0279 YYXZ= 5.6963 ZZXY= -1.5588 N-N= 5.036983477880D+02 E-N=-2.174240772498D+03 KE= 4.946838932843D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00038 -1.69123 -0.60347 -0.56413 2 C(13) -0.00036 -0.40150 -0.14327 -0.13393 3 H(1) -0.00015 -0.65067 -0.23217 -0.21704 4 H(1) -0.00008 -0.33650 -0.12007 -0.11224 5 C(13) -0.01041 -11.70286 -4.17587 -3.90366 6 H(1) 0.00388 17.35083 6.19121 5.78761 7 C(13) 0.00241 2.71420 0.96850 0.90536 8 H(1) -0.00027 -1.19339 -0.42583 -0.39807 9 C(13) -0.00072 -0.80563 -0.28747 -0.26873 10 H(1) 0.00009 0.38655 0.13793 0.12894 11 H(1) -0.00001 -0.04684 -0.01671 -0.01562 12 C(13) 0.00037 0.41840 0.14929 0.13956 13 H(1) -0.00001 -0.02523 -0.00900 -0.00842 14 H(1) -0.00001 -0.03920 -0.01399 -0.01308 15 H(1) 0.00007 0.29211 0.10423 0.09744 16 O(17) 0.04047 -24.53385 -8.75429 -8.18361 17 O(17) 0.03809 -23.09127 -8.23954 -7.70242 18 O(17) 0.00049 -0.29856 -0.10653 -0.09959 19 O(17) 0.00280 -1.69713 -0.60558 -0.56610 20 H(1) 0.00022 0.98334 0.35088 0.32801 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001116 -0.002034 0.003150 2 Atom -0.003632 -0.002642 0.006275 3 Atom -0.003463 -0.000180 0.003642 4 Atom -0.004404 -0.004197 0.008600 5 Atom 0.006226 -0.011176 0.004950 6 Atom -0.000388 -0.005787 0.006176 7 Atom 0.015902 -0.016208 0.000306 8 Atom 0.015539 -0.008647 -0.006892 9 Atom 0.003592 -0.001833 -0.001759 10 Atom 0.001679 -0.001569 -0.000110 11 Atom 0.003166 -0.001581 -0.001585 12 Atom 0.002850 -0.001456 -0.001395 13 Atom 0.002405 -0.001283 -0.001122 14 Atom 0.001654 -0.000745 -0.000909 15 Atom 0.001342 -0.000686 -0.000657 16 Atom -0.170656 0.373805 -0.203149 17 Atom -0.283125 0.664272 -0.381147 18 Atom 0.002829 -0.008469 0.005640 19 Atom 0.003461 0.002913 -0.006374 20 Atom -0.000283 0.002217 -0.001934 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000533 -0.002651 0.000982 2 Atom -0.002170 -0.004823 0.004261 3 Atom -0.001689 -0.002129 0.005370 4 Atom -0.000004 0.000190 0.001628 5 Atom 0.000386 -0.011726 0.002534 6 Atom 0.007109 -0.011760 -0.006774 7 Atom -0.007194 0.013488 -0.002898 8 Atom -0.005455 -0.000625 0.001406 9 Atom 0.000947 -0.002031 0.000043 10 Atom -0.000006 -0.002202 -0.000085 11 Atom 0.001811 -0.002056 -0.000712 12 Atom -0.000268 -0.000209 0.000002 13 Atom 0.000017 0.000324 0.000046 14 Atom -0.000619 -0.000352 0.000098 15 Atom 0.000180 -0.000392 -0.000056 16 Atom -0.873561 0.593256 -0.900904 17 Atom -1.599544 1.158875 -1.571522 18 Atom -0.003384 0.008542 -0.000537 19 Atom -0.007411 0.000538 0.000486 20 Atom -0.003136 0.000450 -0.000618 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.282 -0.457 -0.428 0.8822 0.2916 0.3697 1 H(1) Bbb -0.0022 -1.176 -0.420 -0.392 -0.1979 0.9421 -0.2708 Bcc 0.0046 2.458 0.877 0.820 -0.4272 0.1657 0.8888 Baa -0.0057 -0.766 -0.273 -0.255 0.9225 0.2710 0.2749 2 C(13) Bbb -0.0043 -0.580 -0.207 -0.193 -0.1372 0.8958 -0.4227 Bcc 0.0100 1.346 0.480 0.449 -0.3609 0.3522 0.8636 Baa -0.0042 -2.240 -0.799 -0.747 0.8170 0.5546 -0.1580 3 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.5292 0.6123 -0.5874 Bcc 0.0081 4.305 1.536 1.436 -0.2290 0.5636 0.7937 Baa -0.0044 -2.364 -0.844 -0.789 0.7438 0.6618 -0.0935 4 H(1) Bbb -0.0044 -2.334 -0.833 -0.779 -0.6682 0.7393 -0.0830 Bcc 0.0088 4.699 1.677 1.567 0.0142 0.1242 0.9922 Baa -0.0120 -1.611 -0.575 -0.537 -0.1986 0.9399 -0.2778 5 C(13) Bbb -0.0054 -0.725 -0.259 -0.242 0.6629 0.3376 0.6683 Bcc 0.0174 2.336 0.833 0.779 0.7219 -0.0514 -0.6901 Baa -0.0109 -5.829 -2.080 -1.944 0.6929 -0.6921 0.2023 6 H(1) Bbb -0.0080 -4.266 -1.522 -1.423 0.4302 0.6220 0.6543 Bcc 0.0189 10.095 3.602 3.367 -0.5787 -0.3663 0.7287 Baa -0.0177 -2.381 -0.850 -0.794 0.2086 0.9780 0.0011 7 C(13) Bbb -0.0074 -0.988 -0.353 -0.330 -0.4755 0.1004 0.8739 Bcc 0.0251 3.370 1.202 1.124 0.8546 -0.1829 0.4860 Baa -0.0103 -5.485 -1.957 -1.830 0.1858 0.9192 -0.3471 8 H(1) Bbb -0.0065 -3.450 -1.231 -1.151 0.1089 0.3319 0.9370 Bcc 0.0167 8.935 3.188 2.980 0.9765 -0.2119 -0.0384 Baa -0.0026 -0.351 -0.125 -0.117 0.3388 -0.4542 0.8240 9 C(13) Bbb -0.0018 -0.239 -0.085 -0.080 0.0245 0.8797 0.4749 Bcc 0.0044 0.591 0.211 0.197 0.9405 0.1407 -0.3092 Baa -0.0017 -0.884 -0.315 -0.295 0.4181 0.6532 0.6314 10 H(1) Bbb -0.0015 -0.803 -0.287 -0.268 -0.3704 0.7572 -0.5380 Bcc 0.0032 1.687 0.602 0.563 0.8295 0.0089 -0.5585 Baa -0.0024 -1.258 -0.449 -0.420 0.2856 0.1941 0.9385 11 H(1) Bbb -0.0022 -1.169 -0.417 -0.390 -0.3488 0.9332 -0.0869 Bcc 0.0045 2.427 0.866 0.810 0.8926 0.3025 -0.3342 Baa -0.0015 -0.198 -0.071 -0.066 0.0684 0.9862 0.1505 12 C(13) Bbb -0.0014 -0.188 -0.067 -0.063 0.0390 -0.1534 0.9874 Bcc 0.0029 0.386 0.138 0.129 0.9969 -0.0616 -0.0489 Baa -0.0013 -0.692 -0.247 -0.231 0.0208 0.9570 -0.2893 13 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 -0.0885 0.2900 0.9529 Bcc 0.0024 1.299 0.463 0.433 0.9959 0.0058 0.0908 Baa -0.0010 -0.512 -0.183 -0.171 0.0795 -0.2169 0.9729 14 H(1) Bbb -0.0009 -0.477 -0.170 -0.159 0.2567 0.9476 0.1903 Bcc 0.0019 0.989 0.353 0.330 0.9632 -0.2346 -0.1310 Baa -0.0007 -0.396 -0.141 -0.132 0.1241 0.4686 0.8747 15 H(1) Bbb -0.0007 -0.369 -0.132 -0.123 -0.1640 0.8791 -0.4476 Bcc 0.0014 0.764 0.273 0.255 0.9786 0.0879 -0.1860 Baa -0.8717 63.075 22.507 21.039 0.2913 0.6863 0.6664 16 O(17) Bbb -0.7732 55.951 19.965 18.663 0.8139 0.1882 -0.5497 Bcc 1.6449 -119.025 -42.471 -39.703 -0.5026 0.7025 -0.5038 Baa -1.5149 109.620 39.115 36.565 -0.0777 0.5450 0.8348 17 O(17) Bbb -1.4749 106.720 38.080 35.598 0.8526 0.4703 -0.2277 Bcc 2.9898 -216.339 -77.195 -72.163 -0.5167 0.6941 -0.5012 Baa -0.0097 0.703 0.251 0.234 0.3630 0.9161 -0.1700 18 O(17) Bbb -0.0035 0.253 0.090 0.084 0.6637 -0.3823 -0.6429 Bcc 0.0132 -0.956 -0.341 -0.319 0.6540 -0.1206 0.7468 Baa -0.0066 0.477 0.170 0.159 -0.2048 -0.2085 0.9563 19 O(17) Bbb -0.0040 0.290 0.103 0.097 0.6629 0.6893 0.2922 Bcc 0.0106 -0.767 -0.274 -0.256 0.7202 -0.6938 0.0030 Baa -0.0024 -1.286 -0.459 -0.429 0.8300 0.5539 -0.0646 20 H(1) Bbb -0.0020 -1.080 -0.385 -0.360 -0.0129 0.1349 0.9908 Bcc 0.0044 2.366 0.844 0.789 -0.5575 0.8216 -0.1191 --------------------------------------------------------------------------------- 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 0.002374452 0.000292489 -0.002983769 2 6 -0.000621352 -0.000833121 -0.000763612 3 1 -0.000592060 -0.003473410 -0.000007555 4 1 -0.003431002 0.001242500 -0.001929469 5 6 0.003155534 0.001095594 -0.004111766 6 1 -0.000465209 0.003201205 0.000034358 7 6 -0.001652887 0.004561851 0.002174615 8 1 -0.000081298 0.000207725 0.003043650 9 6 0.001174381 0.000188995 -0.000727638 10 1 0.000788277 -0.000305004 -0.003619068 11 1 -0.000699452 0.003957799 0.000160747 12 6 0.000796755 -0.000226297 0.000190007 13 1 0.000215214 0.000770645 0.004020451 14 1 0.001428365 -0.003628347 -0.000250405 15 1 0.003386988 0.002279881 -0.001294703 16 8 -0.005988565 -0.012352762 -0.011223623 17 8 -0.001061306 0.012017762 0.017530372 18 8 0.013126269 0.001283378 -0.007790350 19 8 -0.018069887 -0.004582945 -0.001077597 20 1 0.006216783 -0.005697939 0.008625356 ------------------------------------------------------------------- Cartesian Forces: Max 0.018069887 RMS 0.005324560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021227751 RMS 0.003901077 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 0.00281 0.00324 0.00507 0.00539 Eigenvalues --- 0.00690 0.01291 0.03389 0.03774 0.04291 Eigenvalues --- 0.04709 0.04762 0.04777 0.05441 0.05561 Eigenvalues --- 0.05678 0.05798 0.07293 0.07917 0.08475 Eigenvalues --- 0.12314 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16428 0.17233 Eigenvalues --- 0.19556 0.19804 0.21942 0.25000 0.25000 Eigenvalues --- 0.28247 0.28820 0.29110 0.30405 0.33867 Eigenvalues --- 0.33914 0.33980 0.33992 0.34133 0.34253 Eigenvalues --- 0.34259 0.34299 0.34337 0.34511 0.35063 Eigenvalues --- 0.37328 0.40949 0.52380 0.61597 RFO step: Lambda=-3.61922862D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03303804 RMS(Int)= 0.00055019 Iteration 2 RMS(Cart)= 0.00054780 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06905 -0.00376 0.00000 -0.01085 -0.01085 2.05820 R2 2.06477 -0.00348 0.00000 -0.00998 -0.00998 2.05479 R3 2.06828 -0.00411 0.00000 -0.01185 -0.01185 2.05643 R4 2.87164 -0.00666 0.00000 -0.02163 -0.02163 2.85001 R5 2.06896 -0.00317 0.00000 -0.00914 -0.00914 2.05981 R6 2.91601 -0.00750 0.00000 -0.02623 -0.02623 2.88978 R7 2.78873 -0.00935 0.00000 -0.02640 -0.02640 2.76233 R8 2.07556 -0.00303 0.00000 -0.00885 -0.00885 2.06671 R9 2.90380 -0.00767 0.00000 -0.02630 -0.02630 2.87750 R10 2.70284 -0.00900 0.00000 -0.02178 -0.02178 2.68106 R11 2.07476 -0.00367 0.00000 -0.01072 -0.01072 2.06404 R12 2.07363 -0.00402 0.00000 -0.01170 -0.01170 2.06194 R13 2.89775 -0.00641 0.00000 -0.02175 -0.02175 2.87599 R14 2.07344 -0.00406 0.00000 -0.01182 -0.01182 2.06163 R15 2.06765 -0.00388 0.00000 -0.01118 -0.01118 2.05647 R16 2.07107 -0.00427 0.00000 -0.01238 -0.01238 2.05868 R17 2.49698 -0.02123 0.00000 -0.03426 -0.03426 2.46272 R18 2.75354 -0.01739 0.00000 -0.04614 -0.04614 2.70740 R19 1.84237 -0.01205 0.00000 -0.02285 -0.02285 1.81953 A1 1.88852 0.00056 0.00000 0.00223 0.00222 1.89074 A2 1.89202 0.00061 0.00000 0.00409 0.00409 1.89610 A3 1.91906 -0.00083 0.00000 -0.00551 -0.00552 1.91354 A4 1.90537 0.00053 0.00000 0.00405 0.00405 1.90942 A5 1.93482 -0.00055 0.00000 -0.00352 -0.00353 1.93129 A6 1.92318 -0.00027 0.00000 -0.00106 -0.00106 1.92212 A7 1.94857 0.00031 0.00000 -0.00017 -0.00022 1.94836 A8 2.01694 -0.00145 0.00000 -0.00951 -0.00953 2.00742 A9 1.84433 0.00069 0.00000 0.00374 0.00373 1.84807 A10 1.89047 0.00030 0.00000 -0.00101 -0.00104 1.88944 A11 1.82487 0.00005 0.00000 0.00751 0.00750 1.83237 A12 1.92897 0.00026 0.00000 0.00133 0.00133 1.93030 A13 1.88427 0.00028 0.00000 0.00178 0.00178 1.88605 A14 1.95461 -0.00148 0.00000 -0.00999 -0.00999 1.94462 A15 1.97049 0.00044 0.00000 0.00048 0.00044 1.97094 A16 1.91484 0.00053 0.00000 0.00361 0.00361 1.91845 A17 1.90678 -0.00004 0.00000 0.00550 0.00549 1.91227 A18 1.83220 0.00029 0.00000 -0.00100 -0.00102 1.83118 A19 1.90801 0.00013 0.00000 -0.00282 -0.00282 1.90518 A20 1.86955 0.00050 0.00000 0.00175 0.00176 1.87131 A21 1.98519 -0.00167 0.00000 -0.00882 -0.00882 1.97637 A22 1.86430 -0.00012 0.00000 0.00386 0.00385 1.86814 A23 1.91914 0.00076 0.00000 0.00357 0.00354 1.92268 A24 1.91325 0.00049 0.00000 0.00318 0.00318 1.91643 A25 1.93831 -0.00064 0.00000 -0.00423 -0.00424 1.93407 A26 1.94494 -0.00049 0.00000 -0.00336 -0.00337 1.94158 A27 1.92670 -0.00016 0.00000 -0.00031 -0.00031 1.92639 A28 1.88631 0.00046 0.00000 0.00156 0.00155 1.88786 A29 1.87991 0.00049 0.00000 0.00364 0.00364 1.88355 A30 1.88544 0.00041 0.00000 0.00316 0.00316 1.88860 A31 1.95203 -0.00372 0.00000 -0.01467 -0.01467 1.93736 A32 1.89024 -0.00228 0.00000 -0.00901 -0.00901 1.88123 A33 1.75331 -0.00073 0.00000 -0.00444 -0.00444 1.74886 D1 -1.15590 0.00025 0.00000 0.00209 0.00209 -1.15381 D2 1.01484 -0.00025 0.00000 -0.00713 -0.00712 1.00772 D3 -3.12972 -0.00033 0.00000 -0.00871 -0.00871 -3.13843 D4 3.03981 0.00043 0.00000 0.00509 0.00509 3.04489 D5 -1.07264 -0.00007 0.00000 -0.00412 -0.00412 -1.07676 D6 1.06599 -0.00014 0.00000 -0.00571 -0.00572 1.06027 D7 0.92858 0.00031 0.00000 0.00303 0.00303 0.93160 D8 3.09932 -0.00019 0.00000 -0.00619 -0.00618 3.09313 D9 -1.04524 -0.00027 0.00000 -0.00777 -0.00778 -1.05302 D10 2.68127 0.00038 0.00000 0.01241 0.01240 2.69367 D11 -1.49208 0.00031 0.00000 0.01189 0.01189 -1.48020 D12 0.57159 -0.00005 0.00000 0.00398 0.00398 0.57557 D13 -1.40126 -0.00006 0.00000 0.00412 0.00412 -1.39713 D14 0.70857 -0.00013 0.00000 0.00360 0.00361 0.71218 D15 2.77225 -0.00048 0.00000 -0.00430 -0.00430 2.76795 D16 0.58829 0.00030 0.00000 0.01320 0.01320 0.60149 D17 2.69812 0.00023 0.00000 0.01269 0.01268 2.71080 D18 -1.52139 -0.00012 0.00000 0.00478 0.00478 -1.51661 D19 2.91616 0.00077 0.00000 0.01956 0.01957 2.93573 D20 0.85758 0.00010 0.00000 0.01469 0.01468 0.87226 D21 -1.17315 -0.00040 0.00000 0.01113 0.01113 -1.16202 D22 1.07684 0.00013 0.00000 0.00056 0.00056 1.07740 D23 -0.93708 -0.00006 0.00000 -0.00347 -0.00346 -0.94053 D24 -3.05394 0.00003 0.00000 -0.00317 -0.00315 -3.05709 D25 -3.11432 -0.00011 0.00000 -0.00122 -0.00123 -3.11555 D26 1.15496 -0.00030 0.00000 -0.00525 -0.00525 1.14970 D27 -0.96190 -0.00021 0.00000 -0.00495 -0.00495 -0.96685 D28 -1.06734 0.00025 0.00000 0.00642 0.00640 -1.06094 D29 -3.08125 0.00007 0.00000 0.00239 0.00238 -3.07887 D30 1.08508 0.00016 0.00000 0.00268 0.00269 1.08776 D31 1.14103 0.00075 0.00000 0.01147 0.01148 1.15252 D32 -0.95578 0.00013 0.00000 0.00512 0.00511 -0.95067 D33 -3.00825 -0.00062 0.00000 -0.00122 -0.00123 -3.00948 D34 1.00306 0.00002 0.00000 0.00087 0.00088 1.00394 D35 -1.10104 0.00020 0.00000 0.00406 0.00406 -1.09698 D36 3.08698 0.00011 0.00000 0.00250 0.00250 3.08947 D37 -3.13379 -0.00044 0.00000 -0.00644 -0.00644 -3.14023 D38 1.04529 -0.00025 0.00000 -0.00325 -0.00326 1.04203 D39 -1.04988 -0.00034 0.00000 -0.00481 -0.00482 -1.05470 D40 -1.08923 0.00015 0.00000 0.00223 0.00224 -1.08700 D41 3.08984 0.00033 0.00000 0.00542 0.00542 3.09526 D42 0.99468 0.00024 0.00000 0.00385 0.00386 0.99854 D43 1.97206 -0.00075 0.00000 -0.08298 -0.08298 1.88908 Item Value Threshold Converged? Maximum Force 0.021228 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.170833 0.001800 NO RMS Displacement 0.032976 0.001200 NO Predicted change in Energy=-1.842992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.314939 -0.032612 2.528938 2 6 0 1.138603 0.123414 1.833604 3 1 0 1.260047 1.193248 1.681845 4 1 0 2.046685 -0.284760 2.272918 5 6 0 0.837451 -0.568336 0.527720 6 1 0 0.808509 -1.651714 0.644203 7 6 0 -0.456974 -0.125205 -0.155338 8 1 0 -0.353824 -0.308141 -1.228639 9 6 0 -1.660131 -0.884694 0.387094 10 1 0 -1.767214 -0.672371 1.453136 11 1 0 -1.439068 -1.949110 0.293757 12 6 0 -2.954542 -0.560784 -0.344886 13 1 0 -2.859743 -0.770439 -1.411311 14 1 0 -3.222121 0.487511 -0.227672 15 1 0 -3.772157 -1.166403 0.044399 16 8 0 1.988576 -0.311605 -0.335844 17 8 0 1.951619 -1.063862 -1.399383 18 8 0 -0.758501 1.243266 0.066557 19 8 0 0.252461 2.024802 -0.581343 20 1 0 -0.253455 2.379808 -1.319656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089154 0.000000 3 H 1.764520 1.087347 0.000000 4 H 1.768636 1.088217 1.775577 0.000000 5 C 2.136560 1.508159 2.147968 2.142050 0.000000 6 H 2.533245 2.162110 3.061764 2.460560 1.090006 7 C 2.794595 2.561946 2.839317 3.491446 1.529206 8 H 3.826558 3.433790 3.650981 4.245455 2.138138 9 C 3.035529 3.307807 3.810730 4.201992 2.521462 10 H 2.429403 3.036742 3.563306 3.920218 2.766134 11 H 3.427176 3.648407 4.368801 4.340232 2.672791 12 C 4.384898 4.686980 4.994700 5.651669 3.891106 13 H 5.113566 5.226397 5.513288 6.154873 4.179705 14 H 4.514445 4.837080 4.922819 5.882999 4.262107 15 H 4.915564 5.383350 5.794158 6.293054 4.673304 16 O 3.329546 2.370275 2.620383 2.609547 1.461761 17 O 4.378802 3.538761 3.881595 3.755240 2.280492 18 O 2.973795 2.824097 2.585767 3.882262 2.457973 19 O 3.729706 3.198828 2.613185 4.086579 2.880383 20 H 4.577611 4.119732 3.564775 5.029628 3.646153 6 7 8 9 10 6 H 0.000000 7 C 2.137976 0.000000 8 H 2.581423 1.093655 0.000000 9 C 2.597808 1.522709 2.156257 0.000000 10 H 2.871904 2.145532 3.053237 1.092243 0.000000 11 H 2.294091 2.119628 2.487614 1.091129 1.755536 12 C 4.040913 2.542342 2.758367 1.521911 2.157564 13 H 4.296261 2.786951 2.554745 2.164806 3.067295 14 H 4.645689 2.833141 3.140403 2.168109 2.507428 15 H 4.645190 3.480579 3.747299 2.158114 2.499682 16 O 2.036895 2.459277 2.506777 3.763527 4.175711 17 O 2.414232 2.868806 2.432146 4.033403 4.703175 18 O 3.342170 1.418755 2.061106 2.333215 2.570947 19 O 3.915090 2.303760 2.495836 3.614007 3.936107 20 H 4.608436 2.769864 2.691362 3.943185 4.392680 11 12 13 14 15 11 H 0.000000 12 C 2.152203 0.000000 13 H 2.512935 1.090965 0.000000 14 H 3.064032 1.088237 1.764868 0.000000 15 H 2.473483 1.089409 1.763059 1.764085 0.000000 16 O 3.850527 4.949403 4.987320 5.272727 5.836207 17 O 3.891933 5.043359 4.820316 5.526957 5.903951 18 O 3.272011 2.871669 3.264096 2.593677 3.858643 19 O 4.406705 4.126262 4.264743 3.815897 5.174253 20 H 4.769519 4.110126 4.089645 3.685946 5.178564 16 17 18 19 20 16 O 0.000000 17 O 1.303216 0.000000 18 O 3.182135 3.849230 0.000000 19 O 2.921159 3.618864 1.432696 0.000000 20 H 3.638447 4.089936 1.862361 0.962853 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 0.310928 -0.104625 2.525083 2 6 0 1.137183 0.068694 1.836956 3 1 0 1.260748 1.142020 1.714376 4 1 0 2.043154 -0.352569 2.268199 5 6 0 0.839430 -0.587280 0.511971 6 1 0 0.808465 -1.673347 0.599233 7 6 0 -0.452000 -0.123916 -0.163286 8 1 0 -0.345480 -0.278146 -1.240759 9 6 0 -1.658132 -0.895773 0.354524 10 1 0 -1.768517 -0.711965 1.425516 11 1 0 -1.438352 -1.957651 0.233391 12 6 0 -2.949562 -0.550274 -0.372836 13 1 0 -2.851456 -0.731384 -1.444181 14 1 0 -3.215962 0.494923 -0.228424 15 1 0 -3.769403 -1.164820 -0.002694 16 8 0 1.993866 -0.309300 -0.340524 17 8 0 1.959393 -1.032683 -1.423990 18 8 0 -0.752223 1.238585 0.094250 19 8 0 0.262106 2.035617 -0.529043 20 1 0 -0.240766 2.411114 -1.259254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0121181 1.1191738 1.0362451 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 509.3892560512 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 = 509.3772552815 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.015107 0.001206 -0.000214 Ang= -1.74 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861874111 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.000258427 0.000242032 0.000230140 2 6 -0.000587941 -0.000323460 0.001052016 3 1 0.000122290 -0.000028566 0.000229412 4 1 -0.000053410 0.000168526 0.000240876 5 6 0.003330688 0.001719704 -0.001178788 6 1 0.000122445 -0.000064828 0.000069232 7 6 -0.002843168 0.001298134 0.002615033 8 1 -0.000133181 -0.000127553 -0.000272080 9 6 0.000100019 -0.001148433 -0.000660074 10 1 0.000031263 -0.000099418 0.000038699 11 1 -0.000366920 -0.000063300 0.000232046 12 6 -0.000559952 -0.000365848 0.000353494 13 1 -0.000058510 -0.000000340 -0.000048880 14 1 -0.000139015 -0.000040639 -0.000067094 15 1 -0.000267224 0.000208714 -0.000271095 16 8 -0.002571606 -0.004919775 -0.002946397 17 8 0.001736907 0.002785975 0.002228044 18 8 0.005808931 0.000312322 -0.002626430 19 8 -0.005991406 -0.000442764 0.001251679 20 1 0.002061363 0.000889516 -0.000469833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991406 RMS 0.001711411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005142460 RMS 0.001038933 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= -1.83D-03 DEPred=-1.84D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 5.0454D-01 4.0775D-01 Trust test= 9.91D-01 RLast= 1.36D-01 DXMaxT set to 4.08D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00281 0.00324 0.00506 0.00542 Eigenvalues --- 0.00691 0.01291 0.03442 0.03818 0.04357 Eigenvalues --- 0.04743 0.04790 0.04868 0.05479 0.05578 Eigenvalues --- 0.05707 0.05840 0.07222 0.07819 0.08392 Eigenvalues --- 0.12237 0.15735 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.16302 0.17140 Eigenvalues --- 0.19456 0.19733 0.21968 0.24136 0.25038 Eigenvalues --- 0.28431 0.28980 0.29811 0.31252 0.33864 Eigenvalues --- 0.33929 0.33985 0.34053 0.34173 0.34254 Eigenvalues --- 0.34279 0.34323 0.34465 0.34670 0.35864 Eigenvalues --- 0.36964 0.41551 0.52349 0.58716 RFO step: Lambda=-4.69607904D-04 EMin= 2.30083610D-03 Quartic linear search produced a step of -0.00680. Iteration 1 RMS(Cart)= 0.01157521 RMS(Int)= 0.00017362 Iteration 2 RMS(Cart)= 0.00018469 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00008 0.00007 -0.00170 -0.00163 2.05657 R2 2.05479 -0.00005 0.00007 -0.00148 -0.00141 2.05338 R3 2.05643 -0.00001 0.00008 -0.00163 -0.00155 2.05489 R4 2.85001 0.00149 0.00015 0.00195 0.00209 2.85210 R5 2.05981 0.00007 0.00006 -0.00103 -0.00097 2.05884 R6 2.88978 0.00208 0.00018 0.00377 0.00395 2.89373 R7 2.76233 -0.00061 0.00018 -0.00528 -0.00510 2.75723 R8 2.06671 0.00028 0.00006 -0.00039 -0.00033 2.06638 R9 2.87750 0.00160 0.00018 0.00195 0.00213 2.87963 R10 2.68106 0.00004 0.00015 -0.00283 -0.00268 2.67838 R11 2.06404 0.00002 0.00007 -0.00140 -0.00133 2.06271 R12 2.06194 -0.00003 0.00008 -0.00167 -0.00159 2.06034 R13 2.87599 0.00085 0.00015 -0.00006 0.00009 2.87609 R14 2.06163 0.00004 0.00008 -0.00147 -0.00139 2.06024 R15 2.05647 -0.00001 0.00008 -0.00154 -0.00147 2.05500 R16 2.05868 -0.00001 0.00008 -0.00171 -0.00162 2.05706 R17 2.46272 -0.00348 0.00023 -0.01022 -0.00998 2.45274 R18 2.70740 -0.00288 0.00031 -0.01388 -0.01357 2.69384 R19 1.81953 -0.00039 0.00016 -0.00383 -0.00367 1.81586 A1 1.89074 -0.00032 -0.00002 -0.00135 -0.00137 1.88937 A2 1.89610 -0.00037 -0.00003 -0.00157 -0.00160 1.89450 A3 1.91354 0.00050 0.00004 0.00260 0.00264 1.91618 A4 1.90942 -0.00029 -0.00003 -0.00172 -0.00175 1.90767 A5 1.93129 0.00019 0.00002 0.00058 0.00061 1.93190 A6 1.92212 0.00027 0.00001 0.00137 0.00138 1.92350 A7 1.94836 -0.00013 0.00000 -0.00574 -0.00575 1.94261 A8 2.00742 -0.00033 0.00006 -0.00062 -0.00062 2.00680 A9 1.84807 0.00037 -0.00003 0.00700 0.00695 1.85501 A10 1.88944 -0.00002 0.00001 -0.00436 -0.00436 1.88507 A11 1.83237 -0.00038 -0.00005 -0.00370 -0.00372 1.82865 A12 1.93030 0.00051 -0.00001 0.00760 0.00757 1.93787 A13 1.88605 -0.00001 -0.00001 -0.00387 -0.00388 1.88217 A14 1.94462 -0.00009 0.00007 0.00078 0.00081 1.94543 A15 1.97094 0.00013 0.00000 0.00494 0.00491 1.97584 A16 1.91845 -0.00034 -0.00002 -0.00588 -0.00590 1.91255 A17 1.91227 -0.00032 -0.00004 -0.00395 -0.00396 1.90831 A18 1.83118 0.00062 0.00001 0.00783 0.00782 1.83900 A19 1.90518 -0.00026 0.00002 -0.00176 -0.00174 1.90344 A20 1.87131 0.00014 -0.00001 0.00347 0.00345 1.87476 A21 1.97637 0.00059 0.00006 0.00217 0.00223 1.97860 A22 1.86814 -0.00001 -0.00003 -0.00189 -0.00191 1.86623 A23 1.92268 -0.00012 -0.00002 -0.00071 -0.00073 1.92195 A24 1.91643 -0.00037 -0.00002 -0.00141 -0.00144 1.91499 A25 1.93407 -0.00005 0.00003 -0.00109 -0.00106 1.93301 A26 1.94158 0.00010 0.00002 0.00007 0.00010 1.94167 A27 1.92639 0.00059 0.00000 0.00391 0.00391 1.93030 A28 1.88786 -0.00009 -0.00001 -0.00095 -0.00096 1.88690 A29 1.88355 -0.00025 -0.00002 -0.00086 -0.00088 1.88267 A30 1.88860 -0.00033 -0.00002 -0.00121 -0.00124 1.88737 A31 1.93736 0.00471 0.00010 0.01670 0.01680 1.95416 A32 1.88123 0.00514 0.00006 0.01917 0.01923 1.90046 A33 1.74886 0.00411 0.00003 0.02481 0.02484 1.77370 D1 -1.15381 0.00001 -0.00001 -0.00278 -0.00280 -1.15661 D2 1.00772 -0.00039 0.00005 -0.01394 -0.01389 0.99383 D3 -3.13843 0.00032 0.00006 0.00047 0.00053 -3.13790 D4 3.04489 -0.00004 -0.00003 -0.00312 -0.00316 3.04173 D5 -1.07676 -0.00043 0.00003 -0.01428 -0.01425 -1.09101 D6 1.06027 0.00027 0.00004 0.00013 0.00017 1.06044 D7 0.93160 0.00003 -0.00002 -0.00224 -0.00227 0.92933 D8 3.09313 -0.00036 0.00004 -0.01341 -0.01336 3.07977 D9 -1.05302 0.00034 0.00005 0.00100 0.00106 -1.05196 D10 2.69367 0.00042 -0.00008 0.01599 0.01591 2.70958 D11 -1.48020 -0.00006 -0.00008 0.00668 0.00660 -1.47360 D12 0.57557 0.00074 -0.00003 0.02049 0.02046 0.59604 D13 -1.39713 -0.00001 -0.00003 0.00437 0.00434 -1.39279 D14 0.71218 -0.00050 -0.00002 -0.00494 -0.00496 0.70722 D15 2.76795 0.00031 0.00003 0.00886 0.00890 2.77685 D16 0.60149 -0.00021 -0.00009 0.00155 0.00145 0.60294 D17 2.71080 -0.00069 -0.00009 -0.00776 -0.00785 2.70295 D18 -1.51661 0.00011 -0.00003 0.00605 0.00601 -1.51060 D19 2.93573 -0.00011 -0.00013 -0.00302 -0.00318 2.93255 D20 0.87226 0.00005 -0.00010 0.00203 0.00193 0.87419 D21 -1.16202 0.00004 -0.00008 0.00550 0.00545 -1.15657 D22 1.07740 0.00022 0.00000 0.00583 0.00583 1.08323 D23 -0.94053 0.00028 0.00002 0.00710 0.00713 -0.93341 D24 -3.05709 0.00028 0.00002 0.00512 0.00514 -3.05194 D25 -3.11555 -0.00007 0.00001 -0.00237 -0.00236 -3.11791 D26 1.14970 -0.00001 0.00004 -0.00111 -0.00106 1.14864 D27 -0.96685 -0.00002 0.00003 -0.00308 -0.00305 -0.96990 D28 -1.06094 -0.00027 -0.00004 -0.00558 -0.00564 -1.06657 D29 -3.07887 -0.00021 -0.00002 -0.00432 -0.00434 -3.08321 D30 1.08776 -0.00022 -0.00002 -0.00629 -0.00632 1.08144 D31 1.15252 -0.00013 -0.00008 -0.00060 -0.00070 1.15182 D32 -0.95067 0.00002 -0.00003 0.00381 0.00377 -0.94690 D33 -3.00948 0.00024 0.00001 0.00835 0.00838 -3.00110 D34 1.00394 0.00007 -0.00001 0.00150 0.00149 1.00543 D35 -1.09698 0.00015 -0.00003 0.00338 0.00335 -1.09363 D36 3.08947 0.00010 -0.00002 0.00226 0.00224 3.09172 D37 -3.14023 0.00006 0.00004 0.00022 0.00027 -3.13996 D38 1.04203 0.00014 0.00002 0.00211 0.00213 1.04416 D39 -1.05470 0.00009 0.00003 0.00098 0.00102 -1.05368 D40 -1.08700 -0.00024 -0.00002 -0.00336 -0.00337 -1.09037 D41 3.09526 -0.00016 -0.00004 -0.00148 -0.00151 3.09375 D42 0.99854 -0.00021 -0.00003 -0.00260 -0.00262 0.99591 D43 1.88908 -0.00015 0.00056 -0.03699 -0.03643 1.85265 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.057160 0.001800 NO RMS Displacement 0.011489 0.001200 NO Predicted change in Energy=-2.360857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312774 -0.038212 2.530101 2 6 0 1.139682 0.115133 1.839388 3 1 0 1.270604 1.184414 1.697276 4 1 0 2.041459 -0.301774 2.281453 5 6 0 0.840778 -0.564755 0.525503 6 1 0 0.806886 -1.647792 0.638972 7 6 0 -0.457800 -0.118975 -0.152615 8 1 0 -0.357175 -0.306643 -1.225164 9 6 0 -1.660230 -0.882557 0.388849 10 1 0 -1.767051 -0.670217 1.454195 11 1 0 -1.439266 -1.946327 0.297783 12 6 0 -2.956849 -0.563020 -0.341243 13 1 0 -2.862066 -0.773088 -1.406837 14 1 0 -3.226419 0.484155 -0.225792 15 1 0 -3.774145 -1.168139 0.047088 16 8 0 1.992731 -0.316659 -0.334914 17 8 0 1.969156 -1.054472 -1.402485 18 8 0 -0.756449 1.250399 0.058264 19 8 0 0.234663 2.043988 -0.589821 20 1 0 -0.250127 2.376554 -1.349904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088291 0.000000 3 H 1.762343 1.086600 0.000000 4 H 1.766252 1.087398 1.773200 0.000000 5 C 2.138796 1.509266 2.148813 2.143398 0.000000 6 H 2.532048 2.158624 3.058829 2.456355 1.089492 7 C 2.792360 2.564144 2.847508 3.493480 1.531297 8 H 3.823990 3.436561 3.662454 4.248510 2.136948 9 C 3.031604 3.307409 3.817609 4.197828 2.524819 10 H 2.425423 3.035498 3.567366 3.914698 2.770265 11 H 3.419618 3.643780 4.370757 4.330698 2.675667 12 C 4.382975 4.690054 5.008038 5.650652 3.895282 13 H 5.110688 5.228853 5.526870 6.153875 4.181913 14 H 4.515938 4.843964 4.940827 5.886808 4.266936 15 H 4.913756 5.385613 5.805783 6.290010 4.678725 16 O 3.332882 2.375232 2.627638 2.616863 1.459063 17 O 4.386527 3.544819 3.887043 3.760742 2.286962 18 O 2.985588 2.838406 2.607616 3.896165 2.462566 19 O 3.751742 3.231191 2.653838 4.124479 2.901183 20 H 4.604605 4.149359 3.608202 5.060787 3.654932 6 7 8 9 10 6 H 0.000000 7 C 2.136193 0.000000 8 H 2.574630 1.093483 0.000000 9 C 2.595150 1.523836 2.152827 0.000000 10 H 2.871480 2.144726 3.049410 1.091541 0.000000 11 H 2.291447 2.122580 2.485729 1.090287 1.753051 12 C 4.037728 2.545191 2.757779 1.521959 2.156550 13 H 4.290880 2.789521 2.554418 2.163535 3.065150 14 H 4.643335 2.834496 3.139532 2.167633 2.506928 15 H 4.643946 3.484073 3.746529 2.160323 2.501260 16 O 2.031403 2.465241 2.512908 3.766722 4.178742 17 O 2.422900 2.885731 2.450001 4.051033 4.718847 18 O 3.343763 1.417338 2.056936 2.340001 2.580447 19 O 3.932761 2.312804 2.505873 3.621198 3.943573 20 H 4.611753 2.775661 2.688228 3.953917 4.409858 11 12 13 14 15 11 H 0.000000 12 C 2.150570 0.000000 13 H 2.511290 1.090230 0.000000 14 H 3.061909 1.087461 1.763032 0.000000 15 H 2.473881 1.088551 1.761206 1.761971 0.000000 16 O 3.851588 4.955711 4.992635 5.281357 5.841900 17 O 3.911988 5.062932 4.839411 5.544905 5.924498 18 O 3.277600 2.879210 3.267207 2.601647 3.867290 19 O 4.417294 4.128440 4.265344 3.813748 5.176287 20 H 4.776633 4.121266 4.092153 3.701772 5.189907 16 17 18 19 20 16 O 0.000000 17 O 1.297933 0.000000 18 O 3.188769 3.856830 0.000000 19 O 2.954393 3.642710 1.425517 0.000000 20 H 3.648838 4.086554 1.872839 0.960910 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 0.305371 -0.208253 2.521303 2 6 0 1.135092 -0.009026 1.845843 3 1 0 1.264500 1.067443 1.773960 4 1 0 2.035695 -0.452167 2.264145 5 6 0 0.843522 -0.602808 0.489268 6 1 0 0.811301 -1.690979 0.532127 7 6 0 -0.452864 -0.116231 -0.164564 8 1 0 -0.346997 -0.233790 -1.246542 9 6 0 -1.656194 -0.915379 0.320654 10 1 0 -1.768274 -0.772745 1.397016 11 1 0 -1.432674 -1.970625 0.161847 12 6 0 -2.950130 -0.551406 -0.393217 13 1 0 -2.850092 -0.691780 -1.469735 14 1 0 -3.222333 0.485614 -0.211378 15 1 0 -3.767957 -1.181835 -0.048742 16 8 0 1.998863 -0.297466 -0.347882 17 8 0 1.981618 -0.964548 -1.461137 18 8 0 -0.755228 1.236073 0.133253 19 8 0 0.237210 2.071715 -0.457399 20 1 0 -0.244798 2.452030 -1.196572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9992656 1.1135689 1.0309299 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 508.6859264515 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 = 508.6739196017 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.34D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.019138 0.000749 -0.002455 Ang= -2.21 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) = -497.862080121 A.U. after 15 cycles NFock= 15 Conv=0.63D-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 -0.000357575 -0.000060916 0.000189636 2 6 0.000162535 0.000063525 -0.000308468 3 1 0.000104435 0.000636229 -0.000008906 4 1 0.000470707 -0.000098125 0.000316560 5 6 0.000574892 -0.000375714 -0.000472296 6 1 -0.000222197 -0.000688231 0.000096418 7 6 -0.000028131 0.000332064 -0.000455511 8 1 0.000144275 -0.000362003 -0.000762628 9 6 -0.000070704 0.000338959 0.000087065 10 1 -0.000157344 0.000022541 0.000570557 11 1 0.000250155 -0.000352073 -0.000051025 12 6 0.000076736 0.000062346 0.000027547 13 1 -0.000039209 -0.000100362 -0.000577668 14 1 -0.000182300 0.000521248 0.000022792 15 1 -0.000385052 -0.000286969 0.000179631 16 8 0.000030762 0.001014217 0.000829311 17 8 -0.000312905 -0.000346621 -0.000374680 18 8 0.000585706 0.000896966 -0.000164865 19 8 0.000400352 -0.001484199 0.002256844 20 1 -0.001045141 0.000267118 -0.001400313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002256844 RMS 0.000558906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001727582 RMS 0.000391779 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-04 DEPred=-2.36D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 7.27D-02 DXNew= 6.8575D-01 2.1807D-01 Trust test= 8.73D-01 RLast= 7.27D-02 DXMaxT set to 4.08D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00281 0.00324 0.00496 0.00512 Eigenvalues --- 0.00689 0.01301 0.03432 0.03930 0.04377 Eigenvalues --- 0.04722 0.04782 0.04992 0.05480 0.05559 Eigenvalues --- 0.05698 0.05818 0.07226 0.07800 0.08419 Eigenvalues --- 0.12293 0.15685 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16138 0.16576 0.17218 Eigenvalues --- 0.19617 0.20106 0.21968 0.24996 0.25428 Eigenvalues --- 0.28307 0.28959 0.29435 0.30465 0.33895 Eigenvalues --- 0.33947 0.33987 0.34059 0.34170 0.34262 Eigenvalues --- 0.34285 0.34324 0.34468 0.35361 0.36055 Eigenvalues --- 0.37172 0.41573 0.53977 0.59441 RFO step: Lambda=-7.29585708D-05 EMin= 2.29220524D-03 Quartic linear search produced a step of -0.10807. Iteration 1 RMS(Cart)= 0.01574581 RMS(Int)= 0.00048966 Iteration 2 RMS(Cart)= 0.00048127 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05657 0.00040 0.00018 0.00061 0.00079 2.05736 R2 2.05338 0.00064 0.00015 0.00128 0.00143 2.05480 R3 2.05489 0.00056 0.00017 0.00104 0.00120 2.05609 R4 2.85210 0.00048 -0.00023 0.00193 0.00171 2.85381 R5 2.05884 0.00070 0.00011 0.00156 0.00166 2.06050 R6 2.89373 0.00046 -0.00043 0.00244 0.00201 2.89574 R7 2.75723 -0.00038 0.00055 -0.00227 -0.00172 2.75551 R8 2.06638 0.00082 0.00004 0.00207 0.00210 2.06848 R9 2.87963 0.00039 -0.00023 0.00174 0.00151 2.88114 R10 2.67838 -0.00019 0.00029 -0.00111 -0.00082 2.67756 R11 2.06271 0.00058 0.00014 0.00116 0.00130 2.06402 R12 2.06034 0.00040 0.00017 0.00063 0.00080 2.06114 R13 2.87609 0.00066 -0.00001 0.00202 0.00201 2.87809 R14 2.06024 0.00058 0.00015 0.00115 0.00130 2.06154 R15 2.05500 0.00055 0.00016 0.00104 0.00119 2.05620 R16 2.05706 0.00051 0.00018 0.00091 0.00109 2.05815 R17 2.45274 0.00051 0.00108 -0.00184 -0.00076 2.45198 R18 2.69384 -0.00152 0.00147 -0.00709 -0.00562 2.68821 R19 1.81586 0.00173 0.00040 0.00197 0.00237 1.81822 A1 1.88937 -0.00001 0.00015 -0.00071 -0.00056 1.88881 A2 1.89450 -0.00001 0.00017 -0.00034 -0.00016 1.89434 A3 1.91618 -0.00016 -0.00029 -0.00030 -0.00059 1.91560 A4 1.90767 -0.00013 0.00019 -0.00099 -0.00081 1.90686 A5 1.93190 0.00009 -0.00007 0.00058 0.00051 1.93241 A6 1.92350 0.00021 -0.00015 0.00170 0.00155 1.92505 A7 1.94261 0.00011 0.00062 0.00107 0.00169 1.94430 A8 2.00680 0.00010 0.00007 -0.00120 -0.00114 2.00566 A9 1.85501 -0.00024 -0.00075 -0.00135 -0.00210 1.85291 A10 1.88507 -0.00006 0.00047 -0.00007 0.00041 1.88548 A11 1.82865 0.00027 0.00040 0.00285 0.00325 1.83190 A12 1.93787 -0.00017 -0.00082 -0.00092 -0.00174 1.93613 A13 1.88217 -0.00018 0.00042 -0.00166 -0.00124 1.88092 A14 1.94543 0.00067 -0.00009 0.00262 0.00254 1.94797 A15 1.97584 -0.00049 -0.00053 -0.00232 -0.00285 1.97300 A16 1.91255 -0.00011 0.00064 -0.00056 0.00008 1.91263 A17 1.90831 0.00034 0.00043 0.00147 0.00190 1.91021 A18 1.83900 -0.00020 -0.00084 0.00054 -0.00030 1.83869 A19 1.90344 0.00013 0.00019 0.00085 0.00104 1.90448 A20 1.87476 -0.00016 -0.00037 -0.00071 -0.00108 1.87368 A21 1.97860 -0.00001 -0.00024 0.00058 0.00034 1.97893 A22 1.86623 -0.00001 0.00021 -0.00069 -0.00048 1.86575 A23 1.92195 -0.00008 0.00008 -0.00031 -0.00023 1.92172 A24 1.91499 0.00012 0.00016 0.00019 0.00035 1.91534 A25 1.93301 0.00012 0.00011 0.00044 0.00055 1.93356 A26 1.94167 0.00007 -0.00001 0.00043 0.00042 1.94209 A27 1.93030 -0.00004 -0.00042 0.00069 0.00027 1.93056 A28 1.88690 -0.00008 0.00010 -0.00048 -0.00038 1.88652 A29 1.88267 -0.00005 0.00010 -0.00059 -0.00049 1.88218 A30 1.88737 -0.00003 0.00013 -0.00057 -0.00043 1.88693 A31 1.95416 -0.00073 -0.00182 0.00172 -0.00009 1.95407 A32 1.90046 -0.00113 -0.00208 0.00093 -0.00115 1.89931 A33 1.77370 -0.00054 -0.00268 0.00340 0.00071 1.77442 D1 -1.15661 0.00002 0.00030 -0.00118 -0.00087 -1.15748 D2 0.99383 0.00011 0.00150 -0.00133 0.00017 0.99400 D3 -3.13790 -0.00022 -0.00006 -0.00431 -0.00437 3.14092 D4 3.04173 0.00007 0.00034 -0.00047 -0.00013 3.04161 D5 -1.09101 0.00016 0.00154 -0.00062 0.00092 -1.09010 D6 1.06044 -0.00016 -0.00002 -0.00360 -0.00362 1.05682 D7 0.92933 0.00004 0.00025 -0.00072 -0.00048 0.92885 D8 3.07977 0.00013 0.00144 -0.00088 0.00057 3.08034 D9 -1.05196 -0.00019 -0.00011 -0.00386 -0.00397 -1.05593 D10 2.70958 -0.00022 -0.00172 0.00596 0.00424 2.71382 D11 -1.47360 -0.00007 -0.00071 0.00578 0.00507 -1.46853 D12 0.59604 -0.00020 -0.00221 0.00673 0.00452 0.60055 D13 -1.39279 -0.00005 -0.00047 0.00644 0.00597 -1.38682 D14 0.70722 0.00010 0.00054 0.00626 0.00680 0.71402 D15 2.77685 -0.00003 -0.00096 0.00721 0.00625 2.78310 D16 0.60294 0.00015 -0.00016 0.00932 0.00916 0.61210 D17 2.70295 0.00030 0.00085 0.00914 0.00999 2.71294 D18 -1.51060 0.00017 -0.00065 0.01009 0.00944 -1.50116 D19 2.93255 0.00017 0.00034 0.01115 0.01150 2.94404 D20 0.87419 0.00002 -0.00021 0.00921 0.00901 0.88320 D21 -1.15657 0.00002 -0.00059 0.00815 0.00755 -1.14902 D22 1.08323 -0.00016 -0.00063 -0.00038 -0.00101 1.08222 D23 -0.93341 -0.00013 -0.00077 0.00037 -0.00041 -0.93381 D24 -3.05194 -0.00017 -0.00056 0.00025 -0.00030 -3.05225 D25 -3.11791 -0.00004 0.00026 -0.00117 -0.00091 -3.11882 D26 1.14864 -0.00001 0.00011 -0.00042 -0.00030 1.14834 D27 -0.96990 -0.00005 0.00033 -0.00053 -0.00020 -0.97010 D28 -1.06657 0.00019 0.00061 0.00057 0.00118 -1.06539 D29 -3.08321 0.00021 0.00047 0.00132 0.00179 -3.08142 D30 1.08144 0.00017 0.00068 0.00121 0.00189 1.08333 D31 1.15182 -0.00043 0.00008 -0.01335 -0.01328 1.13854 D32 -0.94690 -0.00011 -0.00041 -0.01076 -0.01116 -0.95806 D33 -3.00110 -0.00003 -0.00091 -0.01112 -0.01203 -3.01312 D34 1.00543 -0.00006 -0.00016 0.00042 0.00026 1.00570 D35 -1.09363 -0.00009 -0.00036 0.00045 0.00008 -1.09355 D36 3.09172 -0.00007 -0.00024 0.00041 0.00017 3.09189 D37 -3.13996 0.00005 -0.00003 0.00171 0.00168 -3.13828 D38 1.04416 0.00002 -0.00023 0.00174 0.00151 1.04566 D39 -1.05368 0.00004 -0.00011 0.00170 0.00159 -1.05209 D40 -1.09037 0.00006 0.00036 0.00081 0.00117 -1.08920 D41 3.09375 0.00003 0.00016 0.00083 0.00099 3.09474 D42 0.99591 0.00005 0.00028 0.00080 0.00108 0.99699 D43 1.85265 -0.00041 0.00394 -0.07584 -0.07190 1.78075 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.098235 0.001800 NO RMS Displacement 0.015914 0.001200 NO Predicted change in Energy=-3.994825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.311156 -0.045025 2.530568 2 6 0 1.137889 0.114732 1.840442 3 1 0 1.263484 1.185967 1.702513 4 1 0 2.042161 -0.298600 2.282333 5 6 0 0.841611 -0.562406 0.523508 6 1 0 0.813014 -1.647048 0.631413 7 6 0 -0.460138 -0.118508 -0.152168 8 1 0 -0.360094 -0.306311 -1.225881 9 6 0 -1.663099 -0.882115 0.390326 10 1 0 -1.769589 -0.671055 1.456667 11 1 0 -1.441535 -1.946109 0.298286 12 6 0 -2.961291 -0.562023 -0.338943 13 1 0 -2.868199 -0.772169 -1.405374 14 1 0 -3.231044 0.485745 -0.223343 15 1 0 -3.778959 -1.167115 0.050257 16 8 0 1.990258 -0.299738 -0.335464 17 8 0 1.965620 -1.022149 -1.413009 18 8 0 -0.757247 1.250297 0.061636 19 8 0 0.240971 2.041073 -0.572287 20 1 0 -0.213812 2.324570 -1.371385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088708 0.000000 3 H 1.762937 1.087356 0.000000 4 H 1.767004 1.088035 1.773829 0.000000 5 C 2.139476 1.510170 2.150544 2.145782 0.000000 6 H 2.534784 2.161288 3.062051 2.460621 1.090372 7 C 2.792377 2.564875 2.848222 3.495816 1.532362 8 H 3.824886 3.438541 3.665841 4.251876 2.137765 9 C 3.029692 3.307880 3.816240 4.201087 2.528541 10 H 2.423773 3.036144 3.564898 3.917893 2.775059 11 H 3.416011 3.644000 4.370227 4.334382 2.679200 12 C 4.382954 4.691587 5.007168 5.654645 3.899472 13 H 5.111621 5.231696 5.528477 6.159146 4.186558 14 H 4.518066 4.846074 4.939637 5.890696 4.271174 15 H 4.913254 5.387326 5.804582 6.294595 4.683941 16 O 3.331427 2.373370 2.624665 2.618311 1.458155 17 O 4.386779 3.544373 3.882686 3.766289 2.285795 18 O 2.985795 2.836406 2.603838 3.894517 2.460805 19 O 3.739578 3.215045 2.636561 4.106971 2.887843 20 H 4.595194 4.126295 3.595507 5.031907 3.610979 6 7 8 9 10 6 H 0.000000 7 C 2.138072 0.000000 8 H 2.573577 1.094594 0.000000 9 C 2.602764 1.524635 2.154413 0.000000 10 H 2.881569 2.146700 3.052175 1.092231 0.000000 11 H 2.298565 2.122776 2.486269 1.090709 1.753634 12 C 4.045274 2.547029 2.760122 1.523022 2.157836 13 H 4.297120 2.792231 2.557309 2.165385 3.067319 14 H 4.651217 2.836919 3.142418 2.169351 2.509277 15 H 4.653417 3.486420 3.749420 2.161883 2.502326 16 O 2.033716 2.463916 2.513372 3.770007 4.181633 17 O 2.428716 2.879338 2.440571 4.054532 4.723356 18 O 3.344394 1.416903 2.058752 2.340040 2.581190 19 O 3.921526 2.309078 2.509717 3.618997 3.938863 20 H 4.565011 2.741495 2.638960 3.935339 4.403645 11 12 13 14 15 11 H 0.000000 12 C 2.152072 0.000000 13 H 2.513158 1.090918 0.000000 14 H 3.064042 1.088093 1.763860 0.000000 15 H 2.476268 1.089125 1.761910 1.762672 0.000000 16 O 3.858676 4.958492 4.997249 5.281245 5.846793 17 O 3.923128 5.063574 4.840284 5.540250 5.929784 18 O 3.277387 2.881454 3.270872 2.604885 3.869723 19 O 4.414334 4.133405 4.274962 3.820432 5.180721 20 H 4.746979 4.116673 4.078813 3.715235 5.188758 16 17 18 19 20 16 O 0.000000 17 O 1.297532 0.000000 18 O 3.179478 3.840910 0.000000 19 O 2.931806 3.614493 1.422541 0.000000 20 H 3.580230 3.994019 1.871612 0.962162 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 0.298220 -0.229953 2.519697 2 6 0 1.130718 -0.029759 1.847272 3 1 0 1.264508 1.047426 1.783125 4 1 0 2.029126 -0.478614 2.265857 5 6 0 0.838875 -0.613916 0.485582 6 1 0 0.802194 -1.703143 0.519484 7 6 0 -0.455184 -0.115850 -0.166701 8 1 0 -0.349073 -0.231159 -1.250020 9 6 0 -1.666973 -0.905765 0.315081 10 1 0 -1.779323 -0.766706 1.392583 11 1 0 -1.451997 -1.962645 0.152494 12 6 0 -2.957948 -0.527609 -0.399046 13 1 0 -2.858989 -0.665652 -1.476660 14 1 0 -3.221382 0.511834 -0.214361 15 1 0 -3.782339 -1.151769 -0.056998 16 8 0 1.995124 -0.301931 -0.346265 17 8 0 1.972964 -0.949445 -1.470465 18 8 0 -0.744470 1.237425 0.137561 19 8 0 0.263395 2.062121 -0.434897 20 1 0 -0.183980 2.402409 -1.215804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105797 1.1127616 1.0340988 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 509.0892783113 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 = 509.0772501067 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003880 0.000556 0.003474 Ang= -0.60 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) = -497.862121026 A.U. after 16 cycles NFock= 16 Conv=0.62D-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 -0.000115868 -0.000045900 0.000080488 2 6 -0.000007874 0.000027131 -0.000083140 3 1 0.000045008 0.000060619 -0.000045941 4 1 0.000113532 -0.000050841 0.000033169 5 6 -0.000015161 -0.000061203 -0.000076101 6 1 -0.000042067 -0.000136493 0.000027215 7 6 -0.000168437 -0.000248697 0.000260797 8 1 0.000004900 -0.000210240 -0.000218034 9 6 0.000092801 0.000137539 0.000019448 10 1 -0.000023110 0.000053122 0.000061198 11 1 0.000066283 -0.000163123 -0.000038898 12 6 0.000149393 0.000090810 -0.000049823 13 1 -0.000006161 -0.000032515 -0.000135088 14 1 -0.000003089 0.000137417 0.000021394 15 1 -0.000046981 -0.000109997 0.000088165 16 8 0.000283471 0.000634670 0.000837091 17 8 -0.000123602 -0.000604420 -0.000802004 18 8 -0.000189840 0.000171792 0.000086921 19 8 0.000139684 0.000034582 0.000602695 20 1 -0.000152883 0.000315746 -0.000669554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837091 RMS 0.000249415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005184 RMS 0.000183990 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.09D-05 DEPred=-3.99D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 6.8575D-01 2.4262D-01 Trust test= 1.02D+00 RLast= 8.09D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00281 0.00323 0.00456 0.00510 Eigenvalues --- 0.00686 0.01234 0.03431 0.03936 0.04344 Eigenvalues --- 0.04774 0.04849 0.04954 0.05475 0.05555 Eigenvalues --- 0.05694 0.05818 0.07296 0.07784 0.08423 Eigenvalues --- 0.12270 0.15454 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16061 0.16184 0.16998 0.17172 Eigenvalues --- 0.19617 0.19985 0.21994 0.24651 0.25966 Eigenvalues --- 0.28224 0.29050 0.29933 0.32060 0.33806 Eigenvalues --- 0.33948 0.33982 0.34041 0.34171 0.34257 Eigenvalues --- 0.34277 0.34322 0.34409 0.34850 0.35606 Eigenvalues --- 0.37960 0.43609 0.52002 0.60819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.46165808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01702 -0.01702 Iteration 1 RMS(Cart)= 0.00816709 RMS(Int)= 0.00005004 Iteration 2 RMS(Cart)= 0.00005378 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05736 0.00015 0.00001 0.00047 0.00048 2.05784 R2 2.05480 0.00007 0.00002 0.00036 0.00038 2.05519 R3 2.05609 0.00013 0.00002 0.00048 0.00050 2.05658 R4 2.85381 -0.00001 0.00003 0.00012 0.00015 2.85396 R5 2.06050 0.00014 0.00003 0.00060 0.00063 2.06113 R6 2.89574 0.00015 0.00003 0.00074 0.00077 2.89652 R7 2.75551 0.00011 -0.00003 -0.00014 -0.00017 2.75534 R8 2.06848 0.00025 0.00004 0.00101 0.00104 2.06953 R9 2.88114 -0.00025 0.00003 -0.00075 -0.00072 2.88042 R10 2.67756 0.00055 -0.00001 0.00106 0.00105 2.67861 R11 2.06402 0.00007 0.00002 0.00034 0.00037 2.06438 R12 2.06114 0.00018 0.00001 0.00056 0.00057 2.06171 R13 2.87809 -0.00003 0.00003 0.00010 0.00013 2.87822 R14 2.06154 0.00014 0.00002 0.00052 0.00055 2.06208 R15 2.05620 0.00013 0.00002 0.00050 0.00052 2.05672 R16 2.05815 0.00013 0.00002 0.00046 0.00048 2.05863 R17 2.45198 0.00101 -0.00001 0.00123 0.00122 2.45320 R18 2.68821 0.00021 -0.00010 -0.00068 -0.00077 2.68744 R19 1.81822 0.00072 0.00004 0.00158 0.00162 1.81984 A1 1.88881 0.00004 -0.00001 0.00034 0.00033 1.88914 A2 1.89434 0.00002 0.00000 0.00013 0.00013 1.89446 A3 1.91560 -0.00002 -0.00001 -0.00011 -0.00012 1.91548 A4 1.90686 0.00001 -0.00001 -0.00022 -0.00023 1.90663 A5 1.93241 -0.00004 0.00001 -0.00018 -0.00017 1.93224 A6 1.92505 -0.00002 0.00003 0.00005 0.00007 1.92512 A7 1.94430 0.00001 0.00003 0.00014 0.00017 1.94447 A8 2.00566 0.00004 -0.00002 0.00012 0.00010 2.00577 A9 1.85291 -0.00006 -0.00004 -0.00034 -0.00038 1.85253 A10 1.88548 -0.00006 0.00001 -0.00057 -0.00056 1.88492 A11 1.83190 0.00000 0.00006 0.00030 0.00036 1.83226 A12 1.93613 0.00006 -0.00003 0.00039 0.00036 1.93648 A13 1.88092 -0.00009 -0.00002 -0.00090 -0.00093 1.88000 A14 1.94797 -0.00003 0.00004 -0.00025 -0.00021 1.94776 A15 1.97300 0.00026 -0.00005 0.00153 0.00148 1.97448 A16 1.91263 0.00001 0.00000 -0.00105 -0.00105 1.91158 A17 1.91021 0.00007 0.00003 0.00196 0.00199 1.91220 A18 1.83869 -0.00022 -0.00001 -0.00128 -0.00128 1.83741 A19 1.90448 0.00005 0.00002 0.00017 0.00019 1.90467 A20 1.87368 0.00003 -0.00002 -0.00010 -0.00012 1.87356 A21 1.97893 -0.00016 0.00001 -0.00088 -0.00088 1.97806 A22 1.86575 -0.00001 -0.00001 0.00045 0.00044 1.86619 A23 1.92172 0.00003 0.00000 -0.00004 -0.00004 1.92168 A24 1.91534 0.00007 0.00001 0.00048 0.00048 1.91582 A25 1.93356 0.00005 0.00001 0.00039 0.00040 1.93397 A26 1.94209 -0.00003 0.00001 -0.00008 -0.00007 1.94202 A27 1.93056 -0.00011 0.00000 -0.00070 -0.00069 1.92987 A28 1.88652 0.00001 -0.00001 0.00013 0.00013 1.88665 A29 1.88218 0.00003 -0.00001 0.00003 0.00002 1.88220 A30 1.88693 0.00006 -0.00001 0.00024 0.00023 1.88717 A31 1.95407 -0.00029 0.00000 -0.00111 -0.00111 1.95296 A32 1.89931 0.00066 -0.00002 0.00254 0.00252 1.90183 A33 1.77442 0.00041 0.00001 0.00283 0.00284 1.77726 D1 -1.15748 0.00000 -0.00001 -0.00068 -0.00070 -1.15818 D2 0.99400 -0.00003 0.00000 -0.00124 -0.00124 0.99276 D3 3.14092 0.00003 -0.00007 -0.00092 -0.00100 3.13992 D4 3.04161 -0.00002 0.00000 -0.00092 -0.00092 3.04068 D5 -1.09010 -0.00005 0.00002 -0.00148 -0.00146 -1.09156 D6 1.05682 0.00001 -0.00006 -0.00116 -0.00122 1.05560 D7 0.92885 0.00001 -0.00001 -0.00056 -0.00057 0.92828 D8 3.08034 -0.00003 0.00001 -0.00112 -0.00111 3.07922 D9 -1.05593 0.00004 -0.00007 -0.00080 -0.00087 -1.05680 D10 2.71382 0.00005 0.00007 -0.00864 -0.00857 2.70525 D11 -1.46853 -0.00001 0.00009 -0.01067 -0.01059 -1.47911 D12 0.60055 -0.00014 0.00008 -0.01144 -0.01137 0.58919 D13 -1.38682 0.00006 0.00010 -0.00882 -0.00871 -1.39553 D14 0.71402 0.00000 0.00012 -0.01085 -0.01073 0.70328 D15 2.78310 -0.00013 0.00011 -0.01162 -0.01152 2.77159 D16 0.61210 0.00006 0.00016 -0.00857 -0.00841 0.60369 D17 2.71294 0.00000 0.00017 -0.01061 -0.01044 2.70250 D18 -1.50116 -0.00013 0.00016 -0.01138 -0.01122 -1.51238 D19 2.94404 -0.00002 0.00020 0.00251 0.00271 2.94675 D20 0.88320 0.00000 0.00015 0.00236 0.00251 0.88571 D21 -1.14902 0.00004 0.00013 0.00267 0.00280 -1.14621 D22 1.08222 0.00012 -0.00002 0.00226 0.00224 1.08446 D23 -0.93381 0.00008 -0.00001 0.00170 0.00169 -0.93212 D24 -3.05225 0.00009 -0.00001 0.00172 0.00172 -3.05053 D25 -3.11882 -0.00001 -0.00002 0.00029 0.00027 -3.11855 D26 1.14834 -0.00004 -0.00001 -0.00028 -0.00028 1.14806 D27 -0.97010 -0.00004 0.00000 -0.00025 -0.00025 -0.97035 D28 -1.06539 -0.00004 0.00002 0.00136 0.00138 -1.06400 D29 -3.08142 -0.00007 0.00003 0.00080 0.00083 -3.08058 D30 1.08333 -0.00007 0.00003 0.00083 0.00086 1.08420 D31 1.13854 -0.00002 -0.00023 -0.00665 -0.00687 1.13167 D32 -0.95806 -0.00013 -0.00019 -0.00787 -0.00806 -0.96612 D33 -3.01312 -0.00006 -0.00020 -0.00692 -0.00712 -3.02024 D34 1.00570 0.00001 0.00000 0.00126 0.00127 1.00696 D35 -1.09355 -0.00001 0.00000 0.00089 0.00089 -1.09266 D36 3.09189 0.00000 0.00000 0.00111 0.00111 3.09300 D37 -3.13828 -0.00001 0.00003 0.00083 0.00086 -3.13742 D38 1.04566 -0.00003 0.00003 0.00046 0.00048 1.04614 D39 -1.05209 -0.00002 0.00003 0.00067 0.00070 -1.05139 D40 -1.08920 0.00004 0.00002 0.00164 0.00166 -1.08754 D41 3.09474 0.00002 0.00002 0.00126 0.00128 3.09602 D42 0.99699 0.00003 0.00002 0.00148 0.00150 0.99849 D43 1.78075 -0.00002 -0.00122 -0.01758 -0.01880 1.76195 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.037146 0.001800 NO RMS Displacement 0.008188 0.001200 NO Predicted change in Energy=-7.106175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.316002 -0.031835 2.529813 2 6 0 1.142350 0.120541 1.837159 3 1 0 1.272776 1.190582 1.692992 4 1 0 2.045879 -0.294508 2.279609 5 6 0 0.840373 -0.562324 0.524390 6 1 0 0.807685 -1.646615 0.637887 7 6 0 -0.461845 -0.117323 -0.150583 8 1 0 -0.360711 -0.303291 -1.225075 9 6 0 -1.663711 -0.884444 0.388297 10 1 0 -1.772553 -0.675864 1.455087 11 1 0 -1.439747 -1.948036 0.293858 12 6 0 -2.960962 -0.564280 -0.342758 13 1 0 -2.866252 -0.772657 -1.409689 14 1 0 -3.231967 0.483282 -0.225644 15 1 0 -3.778492 -1.171206 0.044579 16 8 0 1.988070 -0.308082 -0.338224 17 8 0 1.955668 -1.034397 -1.413714 18 8 0 -0.763155 1.250376 0.068044 19 8 0 0.236649 2.048884 -0.552630 20 1 0 -0.204898 2.323211 -1.363301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088962 0.000000 3 H 1.763517 1.087558 0.000000 4 H 1.767505 1.088297 1.774062 0.000000 5 C 2.139650 1.510250 2.150646 2.146104 0.000000 6 H 2.535479 2.161734 3.062555 2.461010 1.090706 7 C 2.792289 2.565373 2.849262 3.496556 1.532771 8 H 3.825025 3.437456 3.662656 4.251419 2.137833 9 C 3.038469 3.314087 3.825038 4.205489 2.528383 10 H 2.435543 3.045800 3.579700 3.925008 2.776052 11 H 3.428407 3.650755 4.377931 4.339003 2.678113 12 C 4.390177 4.696614 5.014813 5.658448 3.898986 13 H 5.118128 5.235333 5.532855 6.161864 4.186164 14 H 4.521722 4.849885 4.947135 5.893802 4.270807 15 H 4.923356 5.394130 5.814690 6.299782 4.683467 16 O 3.331330 2.373026 2.623638 2.618506 1.458064 17 O 4.386917 3.544509 3.881815 3.767785 2.285385 18 O 2.978079 2.835004 2.605580 3.894657 2.462810 19 O 3.719832 3.201546 2.617835 4.097118 2.888401 20 H 4.579728 4.112150 3.578728 5.018888 3.603093 6 7 8 9 10 6 H 0.000000 7 C 2.138253 0.000000 8 H 2.576878 1.095147 0.000000 9 C 2.598269 1.524253 2.153722 0.000000 10 H 2.875379 2.146648 3.052110 1.092425 0.000000 11 H 2.293504 2.122576 2.485289 1.091012 1.754319 12 C 4.041759 2.546033 2.758242 1.523091 2.158011 13 H 4.295833 2.792129 2.555801 2.165954 3.067978 14 H 4.647681 2.835478 3.140330 2.169568 2.509655 15 H 4.648769 3.485527 3.747869 2.161636 2.501737 16 O 2.034151 2.464484 2.510637 3.767695 4.182524 17 O 2.429350 2.877654 2.436332 4.045941 4.717859 18 O 3.344372 1.417458 2.061068 2.339021 2.579375 19 O 3.924300 2.311275 2.518283 3.619548 3.935998 20 H 4.559561 2.737318 2.634747 3.935134 4.404010 11 12 13 14 15 11 H 0.000000 12 C 2.152709 0.000000 13 H 2.513664 1.091207 0.000000 14 H 3.064840 1.088369 1.764397 0.000000 15 H 2.476960 1.089378 1.762362 1.763247 0.000000 16 O 3.852129 4.955660 4.992825 5.280882 5.843351 17 O 3.908884 5.053830 4.829020 5.534114 5.918270 18 O 3.276982 2.879599 3.270990 2.601868 3.867411 19 O 4.416132 4.134899 4.280612 3.819598 5.181409 20 H 4.744952 4.120072 4.082812 3.720584 5.192653 16 17 18 19 20 16 O 0.000000 17 O 1.298176 0.000000 18 O 3.187960 3.848090 0.000000 19 O 2.944272 3.633609 1.422133 0.000000 20 H 3.575415 3.993009 1.873866 0.963019 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 0.310113 -0.093768 2.525127 2 6 0 1.140688 0.067632 1.839610 3 1 0 1.277660 1.139565 1.717207 4 1 0 2.039745 -0.361060 2.278142 5 6 0 0.841473 -0.587555 0.512185 6 1 0 0.802311 -1.673674 0.604114 7 6 0 -0.454952 -0.122123 -0.160156 8 1 0 -0.349532 -0.287449 -1.237607 9 6 0 -1.663629 -0.893026 0.357681 10 1 0 -1.776594 -0.704899 1.427840 11 1 0 -1.445006 -1.955779 0.243364 12 6 0 -2.955490 -0.551328 -0.373170 13 1 0 -2.856654 -0.739172 -1.443534 14 1 0 -3.221352 0.495212 -0.236725 15 1 0 -3.778220 -1.161219 -0.001829 16 8 0 1.994782 -0.322747 -0.339698 17 8 0 1.963727 -1.027545 -1.429448 18 8 0 -0.749872 1.242656 0.083948 19 8 0 0.257325 2.047672 -0.516023 20 1 0 -0.178714 2.340360 -1.323246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051711 1.1152310 1.0325547 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 508.9934796586 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 = 508.9814532843 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.023381 -0.001221 -0.000421 Ang= 2.68 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) = -497.862126325 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 0.000001680 -0.000000576 -0.000021911 2 6 -0.000026047 0.000007911 0.000080420 3 1 -0.000003444 -0.000098273 0.000003729 4 1 -0.000035119 -0.000017620 -0.000039678 5 6 -0.000074875 0.000081467 0.000109758 6 1 0.000048789 0.000107853 -0.000004300 7 6 0.000115306 -0.000164096 0.000091336 8 1 -0.000041780 0.000067818 0.000037222 9 6 -0.000040496 0.000009658 0.000000843 10 1 0.000031996 0.000011065 -0.000034193 11 1 -0.000042109 0.000033768 -0.000025342 12 6 -0.000056607 0.000018502 -0.000000103 13 1 0.000011240 0.000000864 0.000056901 14 1 0.000027129 -0.000058685 0.000000236 15 1 0.000022121 0.000010825 -0.000014868 16 8 0.000057700 0.000279056 0.000293272 17 8 0.000024989 -0.000288899 -0.000433559 18 8 -0.000157030 -0.000047855 -0.000038005 19 8 0.000107729 0.000066375 -0.000105785 20 1 0.000028828 -0.000019158 0.000044027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433559 RMS 0.000102684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520256 RMS 0.000068106 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.30D-06 DEPred=-7.11D-06 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 6.8575D-01 1.1836D-01 Trust test= 7.46D-01 RLast= 3.95D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.00301 0.00326 0.00407 0.00514 Eigenvalues --- 0.00696 0.01166 0.03436 0.03953 0.04423 Eigenvalues --- 0.04788 0.04896 0.05150 0.05480 0.05557 Eigenvalues --- 0.05694 0.05821 0.07284 0.07813 0.08416 Eigenvalues --- 0.12324 0.15567 0.15992 0.16000 0.16000 Eigenvalues --- 0.16026 0.16082 0.16187 0.16800 0.17423 Eigenvalues --- 0.19607 0.20001 0.22139 0.25766 0.26369 Eigenvalues --- 0.28258 0.29054 0.29981 0.32018 0.33752 Eigenvalues --- 0.33959 0.33993 0.34050 0.34177 0.34249 Eigenvalues --- 0.34298 0.34323 0.34421 0.35603 0.36327 Eigenvalues --- 0.38076 0.43019 0.50879 0.58921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.25433436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82368 0.20053 -0.02421 Iteration 1 RMS(Cart)= 0.00539028 RMS(Int)= 0.00000824 Iteration 2 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 -0.00002 -0.00007 0.00012 0.00005 2.05789 R2 2.05519 -0.00010 -0.00003 -0.00012 -0.00015 2.05503 R3 2.05658 -0.00004 -0.00006 0.00006 0.00000 2.05658 R4 2.85396 -0.00004 0.00001 -0.00011 -0.00009 2.85386 R5 2.06113 -0.00011 -0.00007 -0.00008 -0.00015 2.06099 R6 2.89652 -0.00003 -0.00009 0.00011 0.00002 2.89654 R7 2.75534 0.00015 -0.00001 0.00036 0.00035 2.75569 R8 2.06953 -0.00005 -0.00013 0.00018 0.00005 2.06957 R9 2.88042 0.00002 0.00016 -0.00024 -0.00008 2.88034 R10 2.67861 -0.00001 -0.00020 0.00039 0.00019 2.67879 R11 2.06438 -0.00003 -0.00003 0.00002 -0.00002 2.06437 R12 2.06171 -0.00004 -0.00008 0.00010 0.00001 2.06173 R13 2.87822 -0.00003 0.00003 -0.00009 -0.00006 2.87816 R14 2.06208 -0.00006 -0.00006 0.00003 -0.00003 2.06205 R15 2.05672 -0.00006 -0.00006 0.00001 -0.00005 2.05667 R16 2.05863 -0.00003 -0.00006 0.00008 0.00002 2.05865 R17 2.45320 0.00052 -0.00023 0.00117 0.00094 2.45414 R18 2.68744 0.00015 0.00000 0.00032 0.00032 2.68776 R19 1.81984 -0.00006 -0.00023 0.00043 0.00020 1.82005 A1 1.88914 0.00001 -0.00007 0.00025 0.00018 1.88932 A2 1.89446 0.00003 -0.00003 0.00014 0.00011 1.89458 A3 1.91548 -0.00001 0.00001 -0.00008 -0.00007 1.91540 A4 1.90663 0.00003 0.00002 0.00007 0.00009 1.90672 A5 1.93224 0.00000 0.00004 -0.00004 0.00000 1.93224 A6 1.92512 -0.00005 0.00002 -0.00032 -0.00029 1.92483 A7 1.94447 -0.00007 0.00001 -0.00061 -0.00059 1.94387 A8 2.00577 0.00003 -0.00005 0.00034 0.00029 2.00606 A9 1.85253 0.00007 0.00002 0.00043 0.00045 1.85298 A10 1.88492 0.00002 0.00011 -0.00024 -0.00013 1.88479 A11 1.83226 -0.00001 0.00002 -0.00015 -0.00013 1.83213 A12 1.93648 -0.00005 -0.00010 0.00019 0.00008 1.93657 A13 1.88000 0.00002 0.00013 -0.00004 0.00009 1.88009 A14 1.94776 0.00002 0.00010 0.00017 0.00027 1.94803 A15 1.97448 0.00001 -0.00033 0.00063 0.00030 1.97478 A16 1.91158 0.00001 0.00019 -0.00013 0.00006 1.91163 A17 1.91220 -0.00005 -0.00031 -0.00026 -0.00056 1.91164 A18 1.83741 0.00000 0.00022 -0.00041 -0.00019 1.83722 A19 1.90467 -0.00005 -0.00001 -0.00024 -0.00025 1.90443 A20 1.87356 0.00000 -0.00001 0.00011 0.00011 1.87367 A21 1.97806 0.00007 0.00016 -0.00009 0.00007 1.97813 A22 1.86619 0.00002 -0.00009 0.00029 0.00020 1.86639 A23 1.92168 0.00000 0.00000 -0.00001 -0.00001 1.92166 A24 1.91582 -0.00004 -0.00008 -0.00003 -0.00010 1.91572 A25 1.93397 -0.00002 -0.00006 -0.00001 -0.00007 1.93389 A26 1.94202 -0.00001 0.00002 -0.00009 -0.00007 1.94195 A27 1.92987 0.00001 0.00013 -0.00022 -0.00009 1.92978 A28 1.88665 0.00002 -0.00003 0.00013 0.00010 1.88675 A29 1.88220 0.00001 -0.00002 0.00003 0.00002 1.88222 A30 1.88717 0.00001 -0.00005 0.00018 0.00013 1.88729 A31 1.95296 0.00008 0.00019 -0.00019 0.00000 1.95296 A32 1.90183 -0.00012 -0.00047 0.00044 -0.00003 1.90180 A33 1.77726 0.00000 -0.00048 0.00085 0.00036 1.77762 D1 -1.15818 0.00000 0.00010 -0.00099 -0.00089 -1.15907 D2 0.99276 0.00000 0.00022 -0.00154 -0.00132 0.99144 D3 3.13992 0.00000 0.00007 -0.00076 -0.00069 3.13923 D4 3.04068 -0.00001 0.00016 -0.00122 -0.00106 3.03962 D5 -1.09156 -0.00001 0.00028 -0.00177 -0.00149 -1.09305 D6 1.05560 -0.00001 0.00013 -0.00099 -0.00086 1.05474 D7 0.92828 -0.00001 0.00009 -0.00107 -0.00098 0.92730 D8 3.07922 -0.00001 0.00021 -0.00162 -0.00141 3.07781 D9 -1.05680 0.00000 0.00006 -0.00084 -0.00078 -1.05758 D10 2.70525 0.00004 0.00161 0.00595 0.00757 2.71282 D11 -1.47911 0.00007 0.00199 0.00587 0.00786 -1.47125 D12 0.58919 0.00009 0.00211 0.00590 0.00802 0.59720 D13 -1.39553 -0.00001 0.00168 0.00521 0.00689 -1.38864 D14 0.70328 0.00002 0.00206 0.00513 0.00718 0.71047 D15 2.77159 0.00004 0.00218 0.00516 0.00734 2.77893 D16 0.60369 -0.00003 0.00171 0.00500 0.00670 0.61039 D17 2.70250 0.00000 0.00208 0.00491 0.00700 2.70950 D18 -1.51238 0.00002 0.00221 0.00495 0.00715 -1.50523 D19 2.94675 -0.00005 -0.00020 -0.00120 -0.00140 2.94535 D20 0.88571 0.00000 -0.00023 -0.00064 -0.00086 0.88485 D21 -1.14621 0.00001 -0.00031 -0.00037 -0.00068 -1.14689 D22 1.08446 -0.00002 -0.00042 -0.00205 -0.00247 1.08199 D23 -0.93212 -0.00002 -0.00031 -0.00233 -0.00264 -0.93476 D24 -3.05053 -0.00001 -0.00031 -0.00231 -0.00262 -3.05315 D25 -3.11855 0.00002 -0.00007 -0.00208 -0.00215 -3.12070 D26 1.14806 0.00002 0.00004 -0.00235 -0.00231 1.14574 D27 -0.97035 0.00003 0.00004 -0.00234 -0.00230 -0.97265 D28 -1.06400 -0.00004 -0.00022 -0.00267 -0.00288 -1.06689 D29 -3.08058 -0.00004 -0.00010 -0.00294 -0.00305 -3.08363 D30 1.08420 -0.00003 -0.00011 -0.00293 -0.00303 1.08116 D31 1.13167 -0.00003 0.00089 -0.00335 -0.00246 1.12921 D32 -0.96612 -0.00002 0.00115 -0.00354 -0.00239 -0.96851 D33 -3.02024 0.00000 0.00096 -0.00303 -0.00207 -3.02231 D34 1.00696 0.00001 -0.00022 0.00044 0.00022 1.00719 D35 -1.09266 0.00001 -0.00015 0.00035 0.00019 -1.09247 D36 3.09300 0.00001 -0.00019 0.00033 0.00014 3.09314 D37 -3.13742 -0.00001 -0.00011 0.00005 -0.00006 -3.13748 D38 1.04614 0.00000 -0.00005 -0.00004 -0.00009 1.04605 D39 -1.05139 -0.00001 -0.00008 -0.00006 -0.00014 -1.05153 D40 -1.08754 -0.00001 -0.00026 0.00038 0.00011 -1.08742 D41 3.09602 0.00000 -0.00020 0.00028 0.00008 3.09611 D42 0.99849 -0.00001 -0.00024 0.00027 0.00003 0.99853 D43 1.76195 -0.00001 0.00157 -0.00544 -0.00387 1.75808 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.018970 0.001800 NO RMS Displacement 0.005389 0.001200 NO Predicted change in Energy=-1.660646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.311441 -0.039585 2.529562 2 6 0 1.138894 0.117359 1.839206 3 1 0 1.267331 1.188132 1.699366 4 1 0 2.042456 -0.297577 2.281695 5 6 0 0.841134 -0.561157 0.523281 6 1 0 0.811712 -1.645851 0.633026 7 6 0 -0.461575 -0.118151 -0.152082 8 1 0 -0.361088 -0.306748 -1.226202 9 6 0 -1.663230 -0.883682 0.389407 10 1 0 -1.769844 -0.674022 1.456201 11 1 0 -1.440618 -1.947596 0.295293 12 6 0 -2.961472 -0.562749 -0.339478 13 1 0 -2.868910 -0.772152 -1.406380 14 1 0 -3.231079 0.485181 -0.222680 15 1 0 -3.778858 -1.168577 0.049913 16 8 0 1.989422 -0.300515 -0.336948 17 8 0 1.961294 -1.024359 -1.414822 18 8 0 -0.763170 1.250215 0.062587 19 8 0 0.237933 2.047135 -0.558417 20 1 0 -0.200614 2.316711 -1.372430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088991 0.000000 3 H 1.763587 1.087476 0.000000 4 H 1.767600 1.088298 1.774051 0.000000 5 C 2.139573 1.510200 2.150542 2.145849 0.000000 6 H 2.535193 2.161209 3.062046 2.459813 1.090628 7 C 2.791942 2.565579 2.850149 3.496518 1.532782 8 H 3.824844 3.438974 3.666792 4.252347 2.137932 9 C 3.031846 3.309970 3.820549 4.201950 2.528593 10 H 2.426182 3.038706 3.570878 3.918773 2.774938 11 H 3.420844 3.647134 4.374608 4.335915 2.679661 12 C 4.383726 4.692783 5.010513 5.655100 3.899253 13 H 5.113015 5.233312 5.531443 6.160246 4.187187 14 H 4.516598 4.845960 4.942073 5.890227 4.270152 15 H 4.914654 5.388830 5.808510 6.295013 4.683734 16 O 3.331753 2.373533 2.623749 2.619182 1.458250 17 O 4.387477 3.545216 3.882637 3.768161 2.285948 18 O 2.984014 2.838589 2.608800 3.897645 2.463148 19 O 3.727656 3.206924 2.625858 4.101245 2.887405 20 H 4.586924 4.116557 3.586710 5.021802 3.600151 6 7 8 9 10 6 H 0.000000 7 C 2.138112 0.000000 8 H 2.573983 1.095171 0.000000 9 C 2.601075 1.524212 2.153745 0.000000 10 H 2.878628 2.146424 3.052011 1.092417 0.000000 11 H 2.297413 2.122625 2.484494 1.091020 1.754448 12 C 4.044230 2.546031 2.759314 1.523058 2.157967 13 H 4.297617 2.792175 2.556998 2.165861 3.067890 14 H 4.649483 2.835338 3.141823 2.169467 2.509502 15 H 4.652005 3.485479 3.748649 2.161551 2.501673 16 O 2.034153 2.464715 2.513107 3.769554 4.181742 17 O 2.429295 2.878544 2.438032 4.051197 4.720900 18 O 3.345572 1.417557 2.060772 2.338896 2.580356 19 O 3.922615 2.311468 2.519033 3.619735 3.936311 20 H 4.555059 2.736038 2.632427 3.935204 4.405465 11 12 13 14 15 11 H 0.000000 12 C 2.152610 0.000000 13 H 2.513439 1.091191 0.000000 14 H 3.064710 1.088341 1.764425 0.000000 15 H 2.476782 1.089391 1.762370 1.763316 0.000000 16 O 3.857172 4.957835 4.996951 5.280530 5.846046 17 O 3.917890 5.059948 4.836791 5.537205 5.925841 18 O 3.277053 2.877677 3.268328 2.599467 3.865888 19 O 4.416359 4.134686 4.280174 3.819223 5.181262 20 H 4.743756 4.120755 4.081915 3.722921 5.193662 16 17 18 19 20 16 O 0.000000 17 O 1.298674 0.000000 18 O 3.184518 3.844363 0.000000 19 O 2.937384 3.624566 1.422299 0.000000 20 H 3.566280 3.979748 1.874342 0.963126 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 0.300924 -0.165442 2.522621 2 6 0 1.133885 0.015975 1.845004 3 1 0 1.270579 1.090941 1.753525 4 1 0 2.031692 -0.424587 2.274235 5 6 0 0.839988 -0.601499 0.498507 6 1 0 0.802403 -1.689748 0.559915 7 6 0 -0.455250 -0.119735 -0.164580 8 1 0 -0.349115 -0.261331 -1.245361 9 6 0 -1.665615 -0.899864 0.335057 10 1 0 -1.777685 -0.736859 1.409415 11 1 0 -1.449716 -1.960136 0.195282 12 6 0 -2.956879 -0.537715 -0.386877 13 1 0 -2.858858 -0.700358 -1.461418 14 1 0 -3.220027 0.505921 -0.225438 15 1 0 -3.780911 -1.154319 -0.029745 16 8 0 1.995581 -0.311265 -0.342245 17 8 0 1.969452 -0.986484 -1.451276 18 8 0 -0.748816 1.239913 0.108629 19 8 0 0.261736 2.056352 -0.470289 20 1 0 -0.169673 2.364814 -1.274247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084849 1.1136930 1.0332546 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 509.0023136442 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 = 508.9902807647 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012295 0.000886 0.000315 Ang= -1.41 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) = -497.862127669 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 0.000041060 0.000004786 -0.000026631 2 6 0.000003201 0.000015422 0.000021105 3 1 -0.000001647 -0.000024839 0.000006318 4 1 -0.000038766 0.000015000 -0.000012410 5 6 -0.000127053 0.000033385 -0.000025999 6 1 -0.000010999 0.000038615 -0.000031168 7 6 0.000142086 -0.000043664 0.000016394 8 1 -0.000002418 0.000024406 0.000039179 9 6 0.000010970 -0.000020630 0.000049597 10 1 -0.000005825 -0.000010116 -0.000049020 11 1 -0.000019614 0.000030229 0.000002552 12 6 -0.000059890 -0.000003264 -0.000010999 13 1 0.000001867 0.000009818 0.000043963 14 1 0.000013390 -0.000056667 -0.000006411 15 1 0.000027397 0.000017355 -0.000019888 16 8 -0.000007372 -0.000011055 0.000000314 17 8 0.000004409 -0.000015447 -0.000000286 18 8 0.000008478 0.000000124 -0.000032926 19 8 -0.000016614 0.000049046 -0.000097282 20 1 0.000037340 -0.000052507 0.000133599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142086 RMS 0.000041610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163762 RMS 0.000030158 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.34D-06 DEPred=-1.66D-06 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 6.8575D-01 7.2945D-02 Trust test= 8.10D-01 RLast= 2.43D-02 DXMaxT set to 4.08D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00324 0.00393 0.00433 0.00513 Eigenvalues --- 0.00692 0.01078 0.03450 0.03958 0.04413 Eigenvalues --- 0.04806 0.04912 0.05099 0.05480 0.05556 Eigenvalues --- 0.05695 0.05817 0.07311 0.07878 0.08425 Eigenvalues --- 0.12308 0.15671 0.15994 0.16000 0.16004 Eigenvalues --- 0.16027 0.16064 0.16182 0.17228 0.17429 Eigenvalues --- 0.19600 0.20029 0.22094 0.25847 0.26330 Eigenvalues --- 0.28826 0.29113 0.29962 0.32024 0.33792 Eigenvalues --- 0.33961 0.33994 0.34054 0.34170 0.34278 Eigenvalues --- 0.34305 0.34316 0.34521 0.35478 0.36058 Eigenvalues --- 0.38181 0.43328 0.53222 0.55716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.70312613D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80022 0.17234 0.00941 0.01803 Iteration 1 RMS(Cart)= 0.00178782 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 -0.00005 -0.00004 -0.00007 -0.00011 2.05778 R2 2.05503 -0.00003 -0.00001 -0.00008 -0.00008 2.05495 R3 2.05658 -0.00004 -0.00004 -0.00007 -0.00010 2.05648 R4 2.85386 -0.00001 -0.00002 0.00000 -0.00002 2.85385 R5 2.06099 -0.00004 -0.00002 -0.00011 -0.00013 2.06086 R6 2.89654 -0.00016 -0.00006 -0.00040 -0.00046 2.89608 R7 2.75569 -0.00001 -0.00003 0.00009 0.00006 2.75575 R8 2.06957 -0.00004 -0.00008 -0.00004 -0.00012 2.06946 R9 2.88034 0.00005 0.00001 0.00015 0.00016 2.88050 R10 2.67879 -0.00001 -0.00005 0.00004 -0.00001 2.67878 R11 2.06437 -0.00005 -0.00003 -0.00009 -0.00012 2.06425 R12 2.06173 -0.00003 -0.00003 -0.00005 -0.00008 2.06165 R13 2.87816 0.00000 -0.00003 0.00004 0.00001 2.87818 R14 2.06205 -0.00005 -0.00003 -0.00008 -0.00011 2.06194 R15 2.05667 -0.00006 -0.00003 -0.00012 -0.00015 2.05652 R16 2.05865 -0.00004 -0.00004 -0.00005 -0.00008 2.05857 R17 2.45414 0.00001 -0.00021 0.00035 0.00014 2.45428 R18 2.68776 0.00000 0.00006 0.00003 0.00009 2.68785 R19 1.82005 -0.00014 -0.00013 -0.00009 -0.00022 1.81983 A1 1.88932 0.00000 -0.00003 0.00005 0.00002 1.88934 A2 1.89458 -0.00001 -0.00002 -0.00002 -0.00004 1.89454 A3 1.91540 0.00000 0.00003 -0.00002 0.00001 1.91541 A4 1.90672 0.00000 0.00000 0.00001 0.00001 1.90673 A5 1.93224 0.00000 -0.00001 0.00004 0.00004 1.93228 A6 1.92483 0.00000 0.00003 -0.00007 -0.00004 1.92479 A7 1.94387 0.00002 0.00008 0.00002 0.00011 1.94398 A8 2.00606 0.00000 -0.00004 0.00013 0.00009 2.00615 A9 1.85298 0.00000 -0.00004 0.00014 0.00010 1.85308 A10 1.88479 -0.00002 0.00003 -0.00018 -0.00015 1.88464 A11 1.83213 -0.00001 -0.00004 -0.00016 -0.00021 1.83192 A12 1.93657 0.00001 0.00001 0.00003 0.00004 1.93660 A13 1.88009 0.00001 0.00003 -0.00001 0.00002 1.88011 A14 1.94803 -0.00003 -0.00009 0.00003 -0.00006 1.94797 A15 1.97478 -0.00002 -0.00005 -0.00008 -0.00013 1.97465 A16 1.91163 0.00000 0.00002 0.00009 0.00010 1.91173 A17 1.91164 0.00000 0.00002 -0.00014 -0.00011 1.91152 A18 1.83722 0.00004 0.00008 0.00011 0.00019 1.83742 A19 1.90443 -0.00001 0.00003 0.00003 0.00006 1.90448 A20 1.87367 -0.00001 0.00000 -0.00005 -0.00005 1.87362 A21 1.97813 0.00005 0.00000 0.00026 0.00026 1.97839 A22 1.86639 0.00001 -0.00004 0.00001 -0.00003 1.86636 A23 1.92166 -0.00002 0.00001 -0.00001 0.00000 1.92166 A24 1.91572 -0.00003 0.00000 -0.00026 -0.00026 1.91546 A25 1.93389 -0.00001 -0.00001 -0.00007 -0.00008 1.93382 A26 1.94195 0.00000 0.00001 0.00001 0.00002 1.94197 A27 1.92978 0.00000 0.00003 0.00000 0.00003 1.92981 A28 1.88675 0.00000 -0.00002 0.00003 0.00001 1.88675 A29 1.88222 0.00000 0.00000 -0.00002 -0.00001 1.88220 A30 1.88729 0.00000 -0.00002 0.00006 0.00003 1.88732 A31 1.95296 -0.00001 0.00003 -0.00003 0.00000 1.95296 A32 1.90180 0.00001 -0.00004 -0.00004 -0.00009 1.90171 A33 1.77762 -0.00006 -0.00016 -0.00021 -0.00037 1.77725 D1 -1.15907 0.00000 0.00021 -0.00032 -0.00011 -1.15918 D2 0.99144 0.00000 0.00029 -0.00045 -0.00015 0.99129 D3 3.13923 0.00001 0.00024 -0.00022 0.00003 3.13926 D4 3.03962 0.00000 0.00024 -0.00040 -0.00016 3.03946 D5 -1.09305 -0.00001 0.00032 -0.00052 -0.00020 -1.09326 D6 1.05474 0.00001 0.00027 -0.00030 -0.00002 1.05471 D7 0.92730 0.00000 0.00022 -0.00040 -0.00018 0.92713 D8 3.07781 -0.00001 0.00030 -0.00052 -0.00022 3.07759 D9 -1.05758 0.00000 0.00025 -0.00029 -0.00004 -1.05762 D10 2.71282 -0.00001 -0.00135 -0.00051 -0.00186 2.71096 D11 -1.47125 -0.00002 -0.00137 -0.00039 -0.00176 -1.47302 D12 0.59720 0.00000 -0.00137 -0.00028 -0.00165 0.59556 D13 -1.38864 0.00000 -0.00125 -0.00053 -0.00177 -1.39042 D14 0.71047 -0.00001 -0.00126 -0.00041 -0.00167 0.70880 D15 2.77893 0.00001 -0.00126 -0.00030 -0.00156 2.77737 D16 0.61039 -0.00002 -0.00127 -0.00081 -0.00208 0.60830 D17 2.70950 -0.00002 -0.00129 -0.00069 -0.00198 2.70752 D18 -1.50523 -0.00001 -0.00129 -0.00058 -0.00187 -1.50710 D19 2.94535 -0.00001 0.00000 -0.00135 -0.00136 2.94400 D20 0.88485 -0.00002 -0.00006 -0.00137 -0.00142 0.88342 D21 -1.14689 0.00000 -0.00008 -0.00108 -0.00115 -1.14805 D22 1.08199 0.00000 0.00045 0.00053 0.00098 1.08296 D23 -0.93476 0.00000 0.00049 0.00052 0.00101 -0.93375 D24 -3.05315 0.00001 0.00048 0.00072 0.00120 -3.05195 D25 -3.12070 -0.00001 0.00044 0.00059 0.00103 -3.11967 D26 1.14574 0.00000 0.00047 0.00058 0.00106 1.14680 D27 -0.97265 0.00001 0.00047 0.00078 0.00125 -0.97140 D28 -1.06689 0.00001 0.00052 0.00053 0.00105 -1.06584 D29 -3.08363 0.00001 0.00055 0.00053 0.00108 -3.08255 D30 1.08116 0.00002 0.00055 0.00072 0.00127 1.08243 D31 1.12921 -0.00001 0.00092 -0.00200 -0.00108 1.12812 D32 -0.96851 -0.00001 0.00090 -0.00184 -0.00094 -0.96944 D33 -3.02231 -0.00003 0.00083 -0.00193 -0.00111 -3.02342 D34 1.00719 -0.00001 -0.00008 -0.00058 -0.00066 1.00653 D35 -1.09247 0.00000 -0.00006 -0.00057 -0.00063 -1.09310 D36 3.09314 -0.00001 -0.00006 -0.00064 -0.00070 3.09243 D37 -3.13748 0.00001 -0.00004 -0.00036 -0.00040 -3.13788 D38 1.04605 0.00001 -0.00002 -0.00035 -0.00037 1.04568 D39 -1.05153 0.00001 -0.00002 -0.00043 -0.00045 -1.05198 D40 -1.08742 -0.00001 -0.00009 -0.00050 -0.00059 -1.08802 D41 3.09611 -0.00001 -0.00007 -0.00049 -0.00056 3.09554 D42 0.99853 -0.00001 -0.00007 -0.00057 -0.00064 0.99789 D43 1.75808 0.00001 0.00259 -0.00105 0.00154 1.75962 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007282 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-2.831070D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312456 -0.037175 2.529246 2 6 0 1.139669 0.118404 1.838386 3 1 0 1.269078 1.188893 1.697608 4 1 0 2.042984 -0.297040 2.280770 5 6 0 0.840644 -0.560957 0.523196 6 1 0 0.810362 -1.645478 0.633741 7 6 0 -0.461856 -0.117634 -0.151806 8 1 0 -0.361327 -0.305441 -1.225998 9 6 0 -1.663511 -0.883628 0.389264 10 1 0 -1.770754 -0.673900 1.455920 11 1 0 -1.440361 -1.947407 0.295426 12 6 0 -2.961692 -0.563831 -0.340244 13 1 0 -2.868291 -0.772953 -1.407066 14 1 0 -3.232368 0.483741 -0.223432 15 1 0 -3.778667 -1.170525 0.048534 16 8 0 1.988731 -0.302211 -0.337927 17 8 0 1.960131 -1.028212 -1.414425 18 8 0 -0.763259 1.250636 0.063694 19 8 0 0.238792 2.047699 -0.555706 20 1 0 -0.199604 2.319031 -1.369082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088933 0.000000 3 H 1.763517 1.087434 0.000000 4 H 1.767483 1.088244 1.773980 0.000000 5 C 2.139526 1.510190 2.150529 2.145773 0.000000 6 H 2.535249 2.161225 3.062008 2.459745 1.090562 7 C 2.791787 2.565437 2.850172 3.496261 1.532537 8 H 3.824632 3.438472 3.665887 4.251847 2.137686 9 C 3.033224 3.310867 3.821934 4.202378 2.528408 10 H 2.428418 3.040492 3.573373 3.920077 2.775272 11 H 3.422179 3.647582 4.375334 4.335780 2.679012 12 C 4.385360 4.693936 5.012414 5.655764 3.899140 13 H 5.114008 5.233663 5.532238 6.160134 4.186532 14 H 4.518226 4.847605 4.944760 5.891518 4.270629 15 H 4.916879 5.390263 5.810854 6.295830 4.683472 16 O 3.331790 2.373639 2.623870 2.619264 1.458281 17 O 4.387429 3.545232 3.883022 3.767750 2.286034 18 O 2.982376 2.837714 2.608425 3.896887 2.462827 19 O 3.724118 3.203972 2.622300 4.098598 2.886406 20 H 4.583762 4.113911 3.583130 5.019407 3.599606 6 7 8 9 10 6 H 0.000000 7 C 2.137740 0.000000 8 H 2.574332 1.095110 0.000000 9 C 2.600044 1.524296 2.153847 0.000000 10 H 2.877864 2.146492 3.052037 1.092356 0.000000 11 H 2.295946 2.122630 2.484975 1.090976 1.754345 12 C 4.043142 2.546326 2.759207 1.523065 2.157928 13 H 4.296357 2.792140 2.556604 2.165767 3.067749 14 H 4.648869 2.835933 3.141787 2.169425 2.509316 15 H 4.650509 3.485677 3.748468 2.161549 2.501816 16 O 2.033977 2.464566 2.512260 3.769048 4.182077 17 O 2.428574 2.879129 2.438662 4.050306 4.720585 18 O 3.344954 1.417550 2.060639 2.339131 2.580151 19 O 3.921867 2.311431 2.519266 3.620001 3.935990 20 H 4.555071 2.736398 2.633341 3.935966 4.405313 11 12 13 14 15 11 H 0.000000 12 C 2.152396 0.000000 13 H 2.513326 1.091130 0.000000 14 H 3.064471 1.088263 1.764319 0.000000 15 H 2.476323 1.089346 1.762276 1.763237 0.000000 16 O 3.855707 4.957331 4.995529 5.281164 5.845185 17 O 3.915591 5.059037 4.835171 5.537736 5.924045 18 O 3.277140 2.878986 3.269435 2.601359 3.867161 19 O 4.416430 4.136376 4.281922 3.821691 5.182861 20 H 4.744741 4.122927 4.084568 3.725381 5.195799 16 17 18 19 20 16 O 0.000000 17 O 1.298747 0.000000 18 O 3.185291 3.846406 0.000000 19 O 2.937991 3.627897 1.422348 0.000000 20 H 3.566931 3.983786 1.874039 0.963012 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 0.302600 -0.138768 2.523598 2 6 0 1.135163 0.034998 1.843585 3 1 0 1.272683 1.108811 1.740989 4 1 0 2.032857 -0.401883 2.276661 5 6 0 0.839811 -0.596062 0.503732 6 1 0 0.801508 -1.683537 0.576223 7 6 0 -0.455404 -0.120438 -0.163253 8 1 0 -0.349409 -0.271429 -1.242713 9 6 0 -1.665578 -0.896408 0.343528 10 1 0 -1.778091 -0.723200 1.416179 11 1 0 -1.449037 -1.957806 0.214015 12 6 0 -2.956966 -0.542364 -0.382210 13 1 0 -2.858290 -0.714864 -1.455090 14 1 0 -3.221285 0.502367 -0.230589 15 1 0 -3.780445 -1.156516 -0.019753 16 8 0 1.994999 -0.315503 -0.340905 17 8 0 1.968248 -1.003370 -1.442207 18 8 0 -0.748900 1.241569 0.097987 19 8 0 0.262380 2.052707 -0.487196 20 1 0 -0.169061 2.355242 -1.293249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075114 1.1141304 1.0328455 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 508.9933093259 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 = 508.9812785835 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004727 -0.000137 0.000087 Ang= 0.54 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) = -497.862127869 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.000003387 0.000000690 -0.000007620 2 6 0.000011231 -0.000000164 0.000002735 3 1 0.000000477 -0.000003577 0.000004505 4 1 -0.000007037 0.000000994 -0.000000465 5 6 -0.000024760 -0.000018959 -0.000004197 6 1 0.000005616 0.000002566 -0.000002509 7 6 0.000054381 -0.000008662 0.000004077 8 1 -0.000013741 -0.000004489 -0.000000902 9 6 0.000006001 -0.000003851 -0.000003687 10 1 0.000006293 0.000003783 -0.000007735 11 1 -0.000000039 0.000006469 -0.000000976 12 6 -0.000005063 0.000005179 -0.000000522 13 1 0.000001238 0.000002831 0.000005024 14 1 -0.000002199 0.000000617 -0.000003429 15 1 0.000008980 0.000004827 -0.000001869 16 8 0.000003770 -0.000021135 -0.000037982 17 8 -0.000012942 0.000026614 0.000057149 18 8 -0.000029154 0.000008774 0.000003403 19 8 -0.000028220 0.000003951 -0.000036476 20 1 0.000021781 -0.000006459 0.000031476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057149 RMS 0.000016149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061802 RMS 0.000011472 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.99D-07 DEPred=-2.83D-07 R= 7.03D-01 Trust test= 7.03D-01 RLast= 7.44D-03 DXMaxT set to 4.08D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.00322 0.00416 0.00435 0.00507 Eigenvalues --- 0.00676 0.01132 0.03486 0.03958 0.04392 Eigenvalues --- 0.04808 0.04835 0.05106 0.05478 0.05553 Eigenvalues --- 0.05700 0.05810 0.07433 0.07930 0.08482 Eigenvalues --- 0.12286 0.15662 0.15973 0.15999 0.16009 Eigenvalues --- 0.16019 0.16117 0.16159 0.17421 0.17879 Eigenvalues --- 0.19524 0.20021 0.22194 0.25659 0.26540 Eigenvalues --- 0.28509 0.29383 0.30309 0.32791 0.33789 Eigenvalues --- 0.33960 0.33989 0.34044 0.34176 0.34242 Eigenvalues --- 0.34304 0.34338 0.34534 0.34944 0.35923 Eigenvalues --- 0.38251 0.43224 0.51706 0.58724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.30231216D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84742 0.11806 0.02644 -0.00476 0.01284 Iteration 1 RMS(Cart)= 0.00036523 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 -0.00001 0.00000 -0.00003 -0.00003 2.05775 R2 2.05495 0.00000 0.00000 -0.00001 -0.00001 2.05494 R3 2.05648 -0.00001 0.00000 -0.00002 -0.00002 2.05646 R4 2.85385 0.00000 -0.00002 0.00002 0.00001 2.85385 R5 2.06086 0.00000 0.00000 -0.00002 -0.00002 2.06084 R6 2.89608 -0.00001 0.00004 -0.00010 -0.00007 2.89601 R7 2.75575 -0.00002 0.00000 -0.00004 -0.00003 2.75572 R8 2.06946 0.00000 -0.00002 0.00001 -0.00001 2.06945 R9 2.88050 -0.00002 -0.00003 -0.00001 -0.00004 2.88046 R10 2.67878 0.00001 0.00000 0.00002 0.00002 2.67880 R11 2.06425 -0.00001 0.00000 -0.00002 -0.00003 2.06423 R12 2.06165 -0.00001 0.00000 -0.00002 -0.00002 2.06162 R13 2.87818 0.00000 -0.00003 0.00004 0.00001 2.87819 R14 2.06194 -0.00001 0.00000 -0.00002 -0.00002 2.06191 R15 2.05652 0.00000 0.00000 -0.00002 -0.00001 2.05651 R16 2.05857 -0.00001 -0.00001 -0.00003 -0.00003 2.05853 R17 2.45428 -0.00006 -0.00005 -0.00003 -0.00008 2.45419 R18 2.68785 0.00000 0.00005 -0.00005 0.00000 2.68785 R19 1.81983 -0.00004 -0.00002 -0.00007 -0.00009 1.81974 A1 1.88934 0.00000 0.00000 -0.00001 -0.00001 1.88933 A2 1.89454 0.00000 0.00000 -0.00002 -0.00001 1.89453 A3 1.91541 -0.00001 0.00001 -0.00005 -0.00004 1.91537 A4 1.90673 0.00000 0.00001 0.00000 0.00000 1.90674 A5 1.93228 0.00001 -0.00001 0.00006 0.00005 1.93233 A6 1.92479 0.00000 0.00000 0.00001 0.00001 1.92480 A7 1.94398 0.00000 -0.00002 0.00003 0.00001 1.94399 A8 2.00615 0.00001 -0.00001 0.00008 0.00007 2.00622 A9 1.85308 0.00000 0.00000 0.00000 0.00000 1.85308 A10 1.88464 0.00000 0.00003 -0.00003 0.00000 1.88464 A11 1.83192 0.00000 -0.00001 -0.00005 -0.00006 1.83186 A12 1.93660 -0.00001 0.00001 -0.00004 -0.00003 1.93657 A13 1.88011 0.00000 0.00002 0.00010 0.00012 1.88023 A14 1.94797 -0.00001 -0.00003 -0.00001 -0.00004 1.94792 A15 1.97465 0.00003 0.00003 0.00011 0.00014 1.97479 A16 1.91173 0.00000 -0.00001 -0.00007 -0.00008 1.91166 A17 1.91152 0.00000 0.00000 -0.00001 -0.00002 1.91151 A18 1.83742 -0.00002 -0.00001 -0.00013 -0.00014 1.83728 A19 1.90448 0.00000 -0.00001 -0.00005 -0.00006 1.90442 A20 1.87362 0.00000 0.00002 0.00000 0.00002 1.87364 A21 1.97839 -0.00001 -0.00004 0.00004 0.00000 1.97839 A22 1.86636 0.00000 0.00000 0.00002 0.00002 1.86638 A23 1.92166 0.00000 0.00000 -0.00001 -0.00001 1.92166 A24 1.91546 0.00000 0.00003 0.00000 0.00003 1.91549 A25 1.93382 0.00000 0.00000 -0.00002 -0.00002 1.93380 A26 1.94197 0.00001 0.00000 0.00004 0.00004 1.94200 A27 1.92981 0.00000 0.00000 -0.00001 -0.00001 1.92980 A28 1.88675 0.00000 0.00000 -0.00001 -0.00001 1.88674 A29 1.88220 0.00000 0.00001 0.00000 0.00001 1.88221 A30 1.88732 0.00000 -0.00001 0.00001 0.00000 1.88733 A31 1.95296 -0.00004 0.00001 -0.00014 -0.00013 1.95284 A32 1.90171 0.00000 0.00001 -0.00004 -0.00004 1.90168 A33 1.77725 0.00001 0.00001 -0.00002 -0.00001 1.77724 D1 -1.15918 0.00000 0.00006 -0.00025 -0.00018 -1.15936 D2 0.99129 0.00000 0.00008 -0.00020 -0.00012 0.99117 D3 3.13926 0.00000 0.00008 -0.00020 -0.00011 3.13914 D4 3.03946 0.00000 0.00007 -0.00024 -0.00017 3.03929 D5 -1.09326 0.00000 0.00008 -0.00019 -0.00011 -1.09337 D6 1.05471 0.00000 0.00009 -0.00019 -0.00010 1.05461 D7 0.92713 0.00000 0.00007 -0.00029 -0.00022 0.92691 D8 3.07759 0.00000 0.00008 -0.00024 -0.00015 3.07744 D9 -1.05762 0.00000 0.00009 -0.00024 -0.00015 -1.05777 D10 2.71096 0.00001 0.00004 -0.00006 -0.00002 2.71093 D11 -1.47302 0.00000 0.00002 -0.00009 -0.00007 -1.47308 D12 0.59556 -0.00001 0.00001 -0.00019 -0.00018 0.59538 D13 -1.39042 0.00001 0.00003 0.00001 0.00004 -1.39038 D14 0.70880 0.00001 0.00001 -0.00001 0.00000 0.70879 D15 2.77737 -0.00001 0.00000 -0.00011 -0.00011 2.77726 D16 0.60830 0.00001 0.00004 -0.00009 -0.00005 0.60825 D17 2.70752 0.00000 0.00002 -0.00011 -0.00009 2.70742 D18 -1.50710 -0.00001 0.00001 -0.00021 -0.00020 -1.50730 D19 2.94400 -0.00001 0.00009 -0.00029 -0.00021 2.94379 D20 0.88342 0.00000 0.00011 -0.00030 -0.00019 0.88323 D21 -1.14805 0.00000 0.00008 -0.00022 -0.00014 -1.14819 D22 1.08296 0.00000 -0.00007 -0.00038 -0.00045 1.08251 D23 -0.93375 0.00000 -0.00007 -0.00038 -0.00045 -0.93420 D24 -3.05195 0.00000 -0.00010 -0.00040 -0.00051 -3.05246 D25 -3.11967 0.00000 -0.00007 -0.00031 -0.00038 -3.12005 D26 1.14680 0.00000 -0.00008 -0.00031 -0.00038 1.14642 D27 -0.97140 0.00000 -0.00011 -0.00033 -0.00043 -0.97183 D28 -1.06584 -0.00001 -0.00009 -0.00042 -0.00051 -1.06635 D29 -3.08255 -0.00001 -0.00009 -0.00042 -0.00051 -3.08306 D30 1.08243 -0.00001 -0.00012 -0.00044 -0.00056 1.08187 D31 1.12812 0.00001 0.00048 -0.00015 0.00033 1.12845 D32 -0.96944 -0.00001 0.00043 -0.00034 0.00009 -0.96935 D33 -3.02342 0.00001 0.00045 -0.00019 0.00027 -3.02316 D34 1.00653 0.00000 0.00008 -0.00011 -0.00003 1.00650 D35 -1.09310 0.00000 0.00008 -0.00011 -0.00003 -1.09312 D36 3.09243 0.00000 0.00009 -0.00014 -0.00005 3.09239 D37 -3.13788 0.00000 0.00003 -0.00015 -0.00012 -3.13800 D38 1.04568 0.00000 0.00004 -0.00015 -0.00011 1.04557 D39 -1.05198 0.00000 0.00005 -0.00018 -0.00013 -1.05211 D40 -1.08802 0.00000 0.00006 -0.00013 -0.00008 -1.08809 D41 3.09554 0.00000 0.00006 -0.00013 -0.00007 3.09547 D42 0.99789 0.00000 0.00007 -0.00016 -0.00009 0.99780 D43 1.75962 0.00000 0.00097 -0.00021 0.00076 1.76038 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-2.883604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0874 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5102 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5325 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4583 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0951 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5243 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4175 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.091 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5231 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0883 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0893 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2987 -DE/DX = -0.0001 ! ! R18 R(18,19) 1.4223 -DE/DX = 0.0 ! ! R19 R(19,20) 0.963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2511 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.549 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.7448 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.2478 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7114 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2823 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.3818 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.9438 -DE/DX = 0.0 ! ! A9 A(2,5,16) 106.1739 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.982 -DE/DX = 0.0 ! ! A11 A(6,5,16) 104.9614 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.9591 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.7224 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.6104 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.1392 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.5343 -DE/DX = 0.0 ! ! A17 A(8,7,18) 109.5222 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.2762 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.1187 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3506 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.3534 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9346 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.1031 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.7476 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.7996 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.2664 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.5701 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.1031 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8422 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.1356 -DE/DX = 0.0 ! ! A31 A(5,16,17) 111.8966 -DE/DX = 0.0 ! ! A32 A(7,18,19) 108.96 -DE/DX = 0.0 ! ! A33 A(18,19,20) 101.8288 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.4159 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 56.7968 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.8663 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 174.1483 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.6389 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 60.4305 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.1204 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 176.3332 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -60.5974 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 155.3265 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -84.3976 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 34.1229 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -79.6649 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 40.611 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 159.1315 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 34.8533 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 155.1292 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -86.3502 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 168.6786 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 50.6164 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.7783 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 62.0492 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -53.5 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -174.8639 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -178.744 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 65.7069 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -55.6571 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -61.068 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -176.6172 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 62.0189 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 64.6367 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -55.5451 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -173.2293 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 57.6697 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -62.6299 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) 177.1833 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -179.7874 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 59.913 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -60.2738 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -62.3387 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 177.3616 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 57.1749 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 100.8187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.312456 -0.037175 2.529246 2 6 0 1.139669 0.118404 1.838386 3 1 0 1.269078 1.188893 1.697608 4 1 0 2.042984 -0.297040 2.280770 5 6 0 0.840644 -0.560957 0.523196 6 1 0 0.810362 -1.645478 0.633741 7 6 0 -0.461856 -0.117634 -0.151806 8 1 0 -0.361327 -0.305441 -1.225998 9 6 0 -1.663511 -0.883628 0.389264 10 1 0 -1.770754 -0.673900 1.455920 11 1 0 -1.440361 -1.947407 0.295426 12 6 0 -2.961692 -0.563831 -0.340244 13 1 0 -2.868291 -0.772953 -1.407066 14 1 0 -3.232368 0.483741 -0.223432 15 1 0 -3.778667 -1.170525 0.048534 16 8 0 1.988731 -0.302211 -0.337927 17 8 0 1.960131 -1.028212 -1.414425 18 8 0 -0.763259 1.250636 0.063694 19 8 0 0.238792 2.047699 -0.555706 20 1 0 -0.199604 2.319031 -1.369082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088933 0.000000 3 H 1.763517 1.087434 0.000000 4 H 1.767483 1.088244 1.773980 0.000000 5 C 2.139526 1.510190 2.150529 2.145773 0.000000 6 H 2.535249 2.161225 3.062008 2.459745 1.090562 7 C 2.791787 2.565437 2.850172 3.496261 1.532537 8 H 3.824632 3.438472 3.665887 4.251847 2.137686 9 C 3.033224 3.310867 3.821934 4.202378 2.528408 10 H 2.428418 3.040492 3.573373 3.920077 2.775272 11 H 3.422179 3.647582 4.375334 4.335780 2.679012 12 C 4.385360 4.693936 5.012414 5.655764 3.899140 13 H 5.114008 5.233663 5.532238 6.160134 4.186532 14 H 4.518226 4.847605 4.944760 5.891518 4.270629 15 H 4.916879 5.390263 5.810854 6.295830 4.683472 16 O 3.331790 2.373639 2.623870 2.619264 1.458281 17 O 4.387429 3.545232 3.883022 3.767750 2.286034 18 O 2.982376 2.837714 2.608425 3.896887 2.462827 19 O 3.724118 3.203972 2.622300 4.098598 2.886406 20 H 4.583762 4.113911 3.583130 5.019407 3.599606 6 7 8 9 10 6 H 0.000000 7 C 2.137740 0.000000 8 H 2.574332 1.095110 0.000000 9 C 2.600044 1.524296 2.153847 0.000000 10 H 2.877864 2.146492 3.052037 1.092356 0.000000 11 H 2.295946 2.122630 2.484975 1.090976 1.754345 12 C 4.043142 2.546326 2.759207 1.523065 2.157928 13 H 4.296357 2.792140 2.556604 2.165767 3.067749 14 H 4.648869 2.835933 3.141787 2.169425 2.509316 15 H 4.650509 3.485677 3.748468 2.161549 2.501816 16 O 2.033977 2.464566 2.512260 3.769048 4.182077 17 O 2.428574 2.879129 2.438662 4.050306 4.720585 18 O 3.344954 1.417550 2.060639 2.339131 2.580151 19 O 3.921867 2.311431 2.519266 3.620001 3.935990 20 H 4.555071 2.736398 2.633341 3.935966 4.405313 11 12 13 14 15 11 H 0.000000 12 C 2.152396 0.000000 13 H 2.513326 1.091130 0.000000 14 H 3.064471 1.088263 1.764319 0.000000 15 H 2.476323 1.089346 1.762276 1.763237 0.000000 16 O 3.855707 4.957331 4.995529 5.281164 5.845185 17 O 3.915591 5.059037 4.835171 5.537736 5.924045 18 O 3.277140 2.878986 3.269435 2.601359 3.867161 19 O 4.416430 4.136376 4.281922 3.821691 5.182861 20 H 4.744741 4.122927 4.084568 3.725381 5.195799 16 17 18 19 20 16 O 0.000000 17 O 1.298747 0.000000 18 O 3.185291 3.846406 0.000000 19 O 2.937991 3.627897 1.422348 0.000000 20 H 3.566931 3.983786 1.874039 0.963012 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 0.302600 -0.138768 2.523598 2 6 0 1.135163 0.034998 1.843585 3 1 0 1.272683 1.108811 1.740989 4 1 0 2.032857 -0.401883 2.276661 5 6 0 0.839811 -0.596062 0.503732 6 1 0 0.801508 -1.683537 0.576223 7 6 0 -0.455404 -0.120438 -0.163253 8 1 0 -0.349409 -0.271429 -1.242713 9 6 0 -1.665578 -0.896408 0.343528 10 1 0 -1.778091 -0.723200 1.416179 11 1 0 -1.449037 -1.957806 0.214015 12 6 0 -2.956966 -0.542364 -0.382210 13 1 0 -2.858290 -0.714864 -1.455090 14 1 0 -3.221285 0.502367 -0.230589 15 1 0 -3.780445 -1.156516 -0.019753 16 8 0 1.994999 -0.315503 -0.340905 17 8 0 1.968248 -1.003370 -1.442207 18 8 0 -0.748900 1.241569 0.097987 19 8 0 0.262380 2.052707 -0.487196 20 1 0 -0.169061 2.355242 -1.293249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075114 1.1141304 1.0328455 ********************************************************************** 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 -- -19.36986 -19.32301 -19.31749 -19.31724 -10.35725 Alpha occ. eigenvalues -- -10.35473 -10.30238 -10.28803 -10.28305 -1.30573 Alpha occ. eigenvalues -- -1.24754 -1.03518 -0.98532 -0.89445 -0.85121 Alpha occ. eigenvalues -- -0.79555 -0.72300 -0.69176 -0.64555 -0.61914 Alpha occ. eigenvalues -- -0.61288 -0.58416 -0.56522 -0.54993 -0.53144 Alpha occ. eigenvalues -- -0.52725 -0.50031 -0.49093 -0.47634 -0.46019 Alpha occ. eigenvalues -- -0.44583 -0.44014 -0.43294 -0.39755 -0.38181 Alpha occ. eigenvalues -- -0.36399 -0.34895 Alpha virt. eigenvalues -- 0.02803 0.03287 0.03774 0.04156 0.05225 Alpha virt. eigenvalues -- 0.05612 0.05722 0.06414 0.06801 0.07866 Alpha virt. eigenvalues -- 0.08209 0.09960 0.10011 0.10561 0.11250 Alpha virt. eigenvalues -- 0.11725 0.12043 0.12209 0.12957 0.13201 Alpha virt. eigenvalues -- 0.13478 0.14078 0.14663 0.14769 0.15135 Alpha virt. eigenvalues -- 0.15600 0.15816 0.16505 0.17219 0.18085 Alpha virt. eigenvalues -- 0.18561 0.18932 0.19824 0.19836 0.20699 Alpha virt. eigenvalues -- 0.21517 0.21951 0.22299 0.22801 0.23205 Alpha virt. eigenvalues -- 0.23819 0.24439 0.24608 0.25519 0.26179 Alpha virt. eigenvalues -- 0.26321 0.26351 0.26979 0.27414 0.27544 Alpha virt. eigenvalues -- 0.28486 0.29324 0.29461 0.30051 0.30630 Alpha virt. eigenvalues -- 0.30963 0.31911 0.32565 0.33035 0.33419 Alpha virt. eigenvalues -- 0.33967 0.34475 0.34840 0.35564 0.35863 Alpha virt. eigenvalues -- 0.36391 0.37317 0.37650 0.37872 0.38042 Alpha virt. eigenvalues -- 0.38633 0.39286 0.39607 0.39822 0.40123 Alpha virt. eigenvalues -- 0.40737 0.41210 0.41480 0.42097 0.42599 Alpha virt. eigenvalues -- 0.43117 0.43474 0.43809 0.44319 0.44638 Alpha virt. eigenvalues -- 0.44735 0.45449 0.45982 0.46213 0.46637 Alpha virt. eigenvalues -- 0.47305 0.47520 0.48273 0.49531 0.50094 Alpha virt. eigenvalues -- 0.50666 0.51508 0.51875 0.52528 0.53280 Alpha virt. eigenvalues -- 0.53534 0.53674 0.54640 0.55353 0.55980 Alpha virt. eigenvalues -- 0.56363 0.56550 0.57148 0.57679 0.58096 Alpha virt. eigenvalues -- 0.58889 0.59864 0.60879 0.61378 0.61651 Alpha virt. eigenvalues -- 0.62219 0.63330 0.63563 0.64623 0.65499 Alpha virt. eigenvalues -- 0.65941 0.67843 0.67900 0.68175 0.69384 Alpha virt. eigenvalues -- 0.70212 0.70815 0.71357 0.72622 0.73695 Alpha virt. eigenvalues -- 0.74072 0.75143 0.75513 0.76209 0.76814 Alpha virt. eigenvalues -- 0.77655 0.78274 0.78588 0.79557 0.79797 Alpha virt. eigenvalues -- 0.80363 0.81052 0.81612 0.82148 0.82878 Alpha virt. eigenvalues -- 0.83668 0.83784 0.84785 0.85111 0.85404 Alpha virt. eigenvalues -- 0.86521 0.87324 0.87813 0.87902 0.88740 Alpha virt. eigenvalues -- 0.89324 0.90201 0.90712 0.91491 0.92338 Alpha virt. eigenvalues -- 0.92857 0.93119 0.93729 0.94625 0.95407 Alpha virt. eigenvalues -- 0.96013 0.96249 0.96798 0.97956 0.98361 Alpha virt. eigenvalues -- 0.98819 0.99253 0.99622 1.00633 1.01180 Alpha virt. eigenvalues -- 1.01535 1.02111 1.02231 1.03391 1.04411 Alpha virt. eigenvalues -- 1.04751 1.05716 1.06268 1.06843 1.07197 Alpha virt. eigenvalues -- 1.08216 1.09582 1.09955 1.10942 1.11375 Alpha virt. eigenvalues -- 1.12482 1.13172 1.14589 1.14708 1.15532 Alpha virt. eigenvalues -- 1.15636 1.16278 1.17102 1.17523 1.18213 Alpha virt. eigenvalues -- 1.18971 1.19893 1.20804 1.21154 1.21898 Alpha virt. eigenvalues -- 1.22753 1.23615 1.24273 1.24733 1.25998 Alpha virt. eigenvalues -- 1.26540 1.27417 1.28096 1.28896 1.29712 Alpha virt. eigenvalues -- 1.30117 1.31405 1.32289 1.33405 1.34348 Alpha virt. eigenvalues -- 1.35647 1.36487 1.36790 1.37570 1.38157 Alpha virt. eigenvalues -- 1.39012 1.39641 1.41952 1.42478 1.42509 Alpha virt. eigenvalues -- 1.43280 1.45147 1.45861 1.45987 1.46954 Alpha virt. eigenvalues -- 1.47520 1.48800 1.50069 1.50542 1.51720 Alpha virt. eigenvalues -- 1.51874 1.52561 1.53291 1.53811 1.54795 Alpha virt. eigenvalues -- 1.55253 1.55652 1.56550 1.56950 1.57286 Alpha virt. eigenvalues -- 1.58095 1.58651 1.59383 1.60027 1.61223 Alpha virt. eigenvalues -- 1.61483 1.62015 1.62648 1.63200 1.63399 Alpha virt. eigenvalues -- 1.64748 1.65142 1.66081 1.66714 1.68011 Alpha virt. eigenvalues -- 1.68267 1.69077 1.70744 1.71346 1.72190 Alpha virt. eigenvalues -- 1.72472 1.74487 1.75421 1.76011 1.76507 Alpha virt. eigenvalues -- 1.77589 1.79268 1.79921 1.80820 1.81325 Alpha virt. eigenvalues -- 1.82784 1.83242 1.84426 1.84827 1.85572 Alpha virt. eigenvalues -- 1.86575 1.87343 1.88220 1.88827 1.89640 Alpha virt. eigenvalues -- 1.90656 1.91365 1.92469 1.93283 1.94619 Alpha virt. eigenvalues -- 1.95590 1.96574 1.96938 1.98849 2.00151 Alpha virt. eigenvalues -- 2.01766 2.02677 2.03395 2.04570 2.05598 Alpha virt. eigenvalues -- 2.06759 2.07912 2.09781 2.10143 2.10679 Alpha virt. eigenvalues -- 2.12118 2.13075 2.13702 2.14600 2.15665 Alpha virt. eigenvalues -- 2.16731 2.17430 2.17642 2.18044 2.18876 Alpha virt. eigenvalues -- 2.19516 2.21880 2.22861 2.23942 2.24272 Alpha virt. eigenvalues -- 2.25756 2.26401 2.27979 2.29246 2.30084 Alpha virt. eigenvalues -- 2.31589 2.32609 2.32723 2.34648 2.35025 Alpha virt. eigenvalues -- 2.36230 2.38739 2.40512 2.40594 2.43673 Alpha virt. eigenvalues -- 2.44393 2.45828 2.46916 2.48793 2.49583 Alpha virt. eigenvalues -- 2.50692 2.51885 2.53014 2.55550 2.56715 Alpha virt. eigenvalues -- 2.57195 2.59379 2.61880 2.62482 2.65151 Alpha virt. eigenvalues -- 2.65371 2.66411 2.70731 2.71750 2.73726 Alpha virt. eigenvalues -- 2.74791 2.76730 2.79224 2.80453 2.81389 Alpha virt. eigenvalues -- 2.83507 2.83966 2.89460 2.89636 2.91214 Alpha virt. eigenvalues -- 2.91471 2.94672 2.95873 2.99759 3.01627 Alpha virt. eigenvalues -- 3.03071 3.04437 3.05428 3.08282 3.10183 Alpha virt. eigenvalues -- 3.12517 3.13718 3.16912 3.19785 3.20368 Alpha virt. eigenvalues -- 3.21906 3.22195 3.24466 3.27214 3.27660 Alpha virt. eigenvalues -- 3.28567 3.30311 3.31443 3.34154 3.35011 Alpha virt. eigenvalues -- 3.37800 3.39408 3.39744 3.41445 3.43115 Alpha virt. eigenvalues -- 3.44422 3.45708 3.45930 3.47154 3.48400 Alpha virt. eigenvalues -- 3.49069 3.51433 3.52110 3.53853 3.54814 Alpha virt. eigenvalues -- 3.54939 3.57004 3.57957 3.60190 3.61425 Alpha virt. eigenvalues -- 3.62551 3.63915 3.64904 3.65580 3.68224 Alpha virt. eigenvalues -- 3.69249 3.70195 3.71197 3.72049 3.73460 Alpha virt. eigenvalues -- 3.74495 3.76576 3.77307 3.78734 3.80175 Alpha virt. eigenvalues -- 3.80535 3.81541 3.82282 3.83539 3.84487 Alpha virt. eigenvalues -- 3.86559 3.88705 3.90699 3.91440 3.92476 Alpha virt. eigenvalues -- 3.94684 3.96741 3.97459 4.00042 4.01240 Alpha virt. eigenvalues -- 4.02727 4.04353 4.04784 4.06820 4.07709 Alpha virt. eigenvalues -- 4.08813 4.10611 4.11725 4.12496 4.12953 Alpha virt. eigenvalues -- 4.13974 4.16079 4.16397 4.17187 4.18060 Alpha virt. eigenvalues -- 4.19873 4.21015 4.22103 4.25838 4.26353 Alpha virt. eigenvalues -- 4.28181 4.30297 4.31476 4.33043 4.35937 Alpha virt. eigenvalues -- 4.37266 4.38156 4.38734 4.41502 4.42133 Alpha virt. eigenvalues -- 4.43505 4.45311 4.45918 4.47667 4.50815 Alpha virt. eigenvalues -- 4.51808 4.53187 4.54157 4.57076 4.58667 Alpha virt. eigenvalues -- 4.60240 4.60845 4.61777 4.63631 4.65116 Alpha virt. eigenvalues -- 4.65357 4.65648 4.68526 4.69953 4.70543 Alpha virt. eigenvalues -- 4.72223 4.74169 4.76087 4.79557 4.80507 Alpha virt. eigenvalues -- 4.82352 4.82416 4.83552 4.85015 4.86342 Alpha virt. eigenvalues -- 4.87903 4.91149 4.93531 4.95102 4.96830 Alpha virt. eigenvalues -- 4.99883 5.01008 5.02468 5.04347 5.04607 Alpha virt. eigenvalues -- 5.06596 5.07862 5.09531 5.09672 5.11944 Alpha virt. eigenvalues -- 5.14537 5.15541 5.17378 5.18434 5.20132 Alpha virt. eigenvalues -- 5.21263 5.22902 5.23507 5.25106 5.26408 Alpha virt. eigenvalues -- 5.28967 5.29779 5.32078 5.34215 5.37060 Alpha virt. eigenvalues -- 5.40243 5.42031 5.43201 5.44892 5.47555 Alpha virt. eigenvalues -- 5.50320 5.51822 5.52841 5.56737 5.60680 Alpha virt. eigenvalues -- 5.61999 5.64540 5.67049 5.68679 5.71377 Alpha virt. eigenvalues -- 5.76840 5.81220 5.84543 5.87891 5.90567 Alpha virt. eigenvalues -- 5.92556 5.94329 5.95349 5.97264 5.98476 Alpha virt. eigenvalues -- 5.99672 6.01997 6.04923 6.06470 6.14855 Alpha virt. eigenvalues -- 6.18951 6.20738 6.24547 6.26512 6.26903 Alpha virt. eigenvalues -- 6.31509 6.32606 6.34479 6.43996 6.45523 Alpha virt. eigenvalues -- 6.48097 6.49610 6.49934 6.51831 6.54296 Alpha virt. eigenvalues -- 6.55382 6.57599 6.58995 6.61312 6.66449 Alpha virt. eigenvalues -- 6.66775 6.69731 6.70856 6.74096 6.78060 Alpha virt. eigenvalues -- 6.80173 6.81707 6.83764 6.90578 6.93323 Alpha virt. eigenvalues -- 6.94606 6.96970 6.97665 7.02664 7.03315 Alpha virt. eigenvalues -- 7.05831 7.10607 7.13287 7.16906 7.20878 Alpha virt. eigenvalues -- 7.22913 7.26521 7.29122 7.30506 7.36868 Alpha virt. eigenvalues -- 7.40547 7.47037 7.51538 7.67257 7.75118 Alpha virt. eigenvalues -- 7.82969 7.83678 7.98601 8.27429 8.34119 Alpha virt. eigenvalues -- 8.39900 13.52791 15.08938 15.49380 15.70230 Alpha virt. eigenvalues -- 17.39059 17.60673 18.13882 18.38410 18.78276 Beta occ. eigenvalues -- -19.36067 -19.32293 -19.31744 -19.30078 -10.35762 Beta occ. eigenvalues -- -10.35446 -10.30239 -10.28802 -10.28304 -1.27758 Beta occ. eigenvalues -- -1.24716 -1.03426 -0.95947 -0.89148 -0.83818 Beta occ. eigenvalues -- -0.79499 -0.71915 -0.68918 -0.63920 -0.61084 Beta occ. eigenvalues -- -0.60409 -0.56037 -0.55264 -0.54893 -0.52909 Beta occ. eigenvalues -- -0.49884 -0.49071 -0.48685 -0.47581 -0.45659 Beta occ. eigenvalues -- -0.44433 -0.43591 -0.42969 -0.38873 -0.37245 Beta occ. eigenvalues -- -0.34426 Beta virt. eigenvalues -- -0.02893 0.02822 0.03329 0.03772 0.04216 Beta virt. eigenvalues -- 0.05234 0.05652 0.05746 0.06441 0.06866 Beta virt. eigenvalues -- 0.07974 0.08243 0.09974 0.10045 0.10603 Beta virt. eigenvalues -- 0.11265 0.11746 0.12089 0.12221 0.13043 Beta virt. eigenvalues -- 0.13290 0.13520 0.14122 0.14735 0.14851 Beta virt. eigenvalues -- 0.15182 0.15780 0.15943 0.16544 0.17260 Beta virt. eigenvalues -- 0.18120 0.18655 0.18981 0.19846 0.19981 Beta virt. eigenvalues -- 0.20735 0.21651 0.22127 0.22372 0.23079 Beta virt. eigenvalues -- 0.23452 0.23908 0.24527 0.24629 0.25865 Beta virt. eigenvalues -- 0.26227 0.26417 0.26513 0.27167 0.27601 Beta virt. eigenvalues -- 0.27778 0.28553 0.29419 0.29799 0.30135 Beta virt. eigenvalues -- 0.30693 0.31062 0.31932 0.32590 0.33111 Beta virt. eigenvalues -- 0.33436 0.33961 0.34506 0.34871 0.35587 Beta virt. eigenvalues -- 0.35877 0.36417 0.37379 0.37663 0.37958 Beta virt. eigenvalues -- 0.38094 0.38645 0.39323 0.39651 0.39877 Beta virt. eigenvalues -- 0.40138 0.40791 0.41241 0.41497 0.42119 Beta virt. eigenvalues -- 0.42616 0.43142 0.43542 0.43831 0.44352 Beta virt. eigenvalues -- 0.44676 0.44789 0.45493 0.46008 0.46279 Beta virt. eigenvalues -- 0.46691 0.47306 0.47592 0.48316 0.49594 Beta virt. eigenvalues -- 0.50104 0.50699 0.51513 0.51919 0.52539 Beta virt. eigenvalues -- 0.53334 0.53567 0.53693 0.54645 0.55366 Beta virt. eigenvalues -- 0.56004 0.56411 0.56569 0.57197 0.57693 Beta virt. eigenvalues -- 0.58170 0.58932 0.59949 0.60920 0.61416 Beta virt. eigenvalues -- 0.61723 0.62238 0.63370 0.63639 0.64721 Beta virt. eigenvalues -- 0.65553 0.66022 0.67894 0.67936 0.68205 Beta virt. eigenvalues -- 0.69505 0.70316 0.70847 0.71410 0.72694 Beta virt. eigenvalues -- 0.73729 0.74180 0.75208 0.75586 0.76280 Beta virt. eigenvalues -- 0.76854 0.77772 0.78318 0.78745 0.79613 Beta virt. eigenvalues -- 0.79826 0.80502 0.81140 0.81810 0.82293 Beta virt. eigenvalues -- 0.82974 0.83721 0.83819 0.84839 0.85159 Beta virt. eigenvalues -- 0.85592 0.86686 0.87400 0.87853 0.88027 Beta virt. eigenvalues -- 0.88817 0.89391 0.90224 0.90907 0.91540 Beta virt. eigenvalues -- 0.92370 0.92888 0.93221 0.93798 0.94700 Beta virt. eigenvalues -- 0.95483 0.96086 0.96310 0.96825 0.98012 Beta virt. eigenvalues -- 0.98398 0.98979 0.99351 0.99708 1.00681 Beta virt. eigenvalues -- 1.01232 1.01590 1.02162 1.02303 1.03565 Beta virt. eigenvalues -- 1.04477 1.04794 1.05909 1.06368 1.06922 Beta virt. eigenvalues -- 1.07245 1.08305 1.09619 1.09982 1.11047 Beta virt. eigenvalues -- 1.11433 1.12512 1.13213 1.14654 1.14775 Beta virt. eigenvalues -- 1.15682 1.15706 1.16365 1.17220 1.17568 Beta virt. eigenvalues -- 1.18264 1.19086 1.19932 1.20832 1.21233 Beta virt. eigenvalues -- 1.21949 1.22781 1.23700 1.24315 1.24815 Beta virt. eigenvalues -- 1.26079 1.26579 1.27457 1.28116 1.28977 Beta virt. eigenvalues -- 1.29734 1.30178 1.31426 1.32319 1.33469 Beta virt. eigenvalues -- 1.34402 1.35760 1.36530 1.36851 1.37715 Beta virt. eigenvalues -- 1.38208 1.39190 1.39663 1.42141 1.42504 Beta virt. eigenvalues -- 1.42801 1.43306 1.45200 1.45951 1.46041 Beta virt. eigenvalues -- 1.47129 1.47632 1.48863 1.50162 1.50657 Beta virt. eigenvalues -- 1.51784 1.51909 1.52656 1.53365 1.53872 Beta virt. eigenvalues -- 1.54910 1.55350 1.55701 1.56613 1.57017 Beta virt. eigenvalues -- 1.57313 1.58125 1.58697 1.59422 1.60067 Beta virt. eigenvalues -- 1.61320 1.61499 1.62152 1.62711 1.63309 Beta virt. eigenvalues -- 1.63448 1.64803 1.65248 1.66111 1.66750 Beta virt. eigenvalues -- 1.68050 1.68361 1.69116 1.70807 1.71418 Beta virt. eigenvalues -- 1.72251 1.72542 1.74608 1.75472 1.76088 Beta virt. eigenvalues -- 1.76542 1.77632 1.79353 1.79952 1.80882 Beta virt. eigenvalues -- 1.81386 1.82918 1.83301 1.84486 1.84915 Beta virt. eigenvalues -- 1.85663 1.86623 1.87376 1.88255 1.88855 Beta virt. eigenvalues -- 1.89771 1.90798 1.91439 1.92682 1.93387 Beta virt. eigenvalues -- 1.94754 1.95666 1.96719 1.97058 1.99082 Beta virt. eigenvalues -- 2.00262 2.01910 2.02942 2.03497 2.04900 Beta virt. eigenvalues -- 2.05802 2.07055 2.08183 2.09971 2.10364 Beta virt. eigenvalues -- 2.11223 2.12160 2.13123 2.14061 2.15227 Beta virt. eigenvalues -- 2.15919 2.16959 2.17628 2.17889 2.18491 Beta virt. eigenvalues -- 2.19295 2.19996 2.22299 2.23201 2.24105 Beta virt. eigenvalues -- 2.24605 2.26272 2.26895 2.28408 2.29390 Beta virt. eigenvalues -- 2.30641 2.31697 2.32889 2.32926 2.34988 Beta virt. eigenvalues -- 2.35410 2.36538 2.38929 2.40696 2.40795 Beta virt. eigenvalues -- 2.43892 2.44621 2.46081 2.47084 2.49155 Beta virt. eigenvalues -- 2.49742 2.50894 2.51976 2.53173 2.55864 Beta virt. eigenvalues -- 2.56949 2.57406 2.59605 2.62180 2.62816 Beta virt. eigenvalues -- 2.65432 2.65652 2.66627 2.70953 2.71921 Beta virt. eigenvalues -- 2.74001 2.74909 2.77129 2.79349 2.80572 Beta virt. eigenvalues -- 2.81634 2.83768 2.84346 2.89671 2.89827 Beta virt. eigenvalues -- 2.91536 2.91799 2.94795 2.96065 2.99912 Beta virt. eigenvalues -- 3.02018 3.03292 3.04548 3.05789 3.08519 Beta virt. eigenvalues -- 3.10369 3.12730 3.13957 3.17017 3.19937 Beta virt. eigenvalues -- 3.20460 3.22026 3.22332 3.24509 3.27640 Beta virt. eigenvalues -- 3.27966 3.28969 3.30412 3.31649 3.34835 Beta virt. eigenvalues -- 3.35209 3.37841 3.39748 3.40010 3.41589 Beta virt. eigenvalues -- 3.43245 3.44508 3.45845 3.46031 3.47197 Beta virt. eigenvalues -- 3.48484 3.49166 3.51555 3.52217 3.53919 Beta virt. eigenvalues -- 3.54873 3.54984 3.57045 3.58055 3.60276 Beta virt. eigenvalues -- 3.61438 3.62624 3.63958 3.64956 3.65636 Beta virt. eigenvalues -- 3.68281 3.69272 3.70267 3.71260 3.72107 Beta virt. eigenvalues -- 3.73500 3.74521 3.76631 3.77330 3.78763 Beta virt. eigenvalues -- 3.80195 3.80600 3.81634 3.82344 3.83582 Beta virt. eigenvalues -- 3.84543 3.86616 3.88761 3.90788 3.91504 Beta virt. eigenvalues -- 3.92651 3.94739 3.96768 3.97540 4.00157 Beta virt. eigenvalues -- 4.01415 4.02788 4.04380 4.04853 4.06878 Beta virt. eigenvalues -- 4.07793 4.08889 4.10661 4.11800 4.12579 Beta virt. eigenvalues -- 4.13029 4.14174 4.16135 4.16663 4.17248 Beta virt. eigenvalues -- 4.18101 4.19917 4.21122 4.22198 4.25980 Beta virt. eigenvalues -- 4.26437 4.28273 4.30455 4.31733 4.33285 Beta virt. eigenvalues -- 4.35962 4.38100 4.38564 4.39380 4.41721 Beta virt. eigenvalues -- 4.42285 4.43584 4.45394 4.46462 4.47994 Beta virt. eigenvalues -- 4.50872 4.52093 4.53356 4.54310 4.57167 Beta virt. eigenvalues -- 4.58862 4.60422 4.60953 4.61905 4.63753 Beta virt. eigenvalues -- 4.65158 4.65524 4.65852 4.68856 4.70528 Beta virt. eigenvalues -- 4.70979 4.73001 4.74286 4.76835 4.79759 Beta virt. eigenvalues -- 4.80639 4.82535 4.82609 4.83626 4.85200 Beta virt. eigenvalues -- 4.86728 4.88031 4.91376 4.93624 4.95163 Beta virt. eigenvalues -- 4.96964 4.99957 5.01104 5.02622 5.04461 Beta virt. eigenvalues -- 5.04680 5.06687 5.07922 5.09661 5.09787 Beta virt. eigenvalues -- 5.11988 5.14577 5.15568 5.17433 5.18506 Beta virt. eigenvalues -- 5.20179 5.21453 5.22923 5.23594 5.25139 Beta virt. eigenvalues -- 5.26457 5.28996 5.29864 5.32173 5.34239 Beta virt. eigenvalues -- 5.37094 5.40282 5.42075 5.43253 5.44937 Beta virt. eigenvalues -- 5.47600 5.50426 5.51855 5.52930 5.56767 Beta virt. eigenvalues -- 5.60775 5.62128 5.64661 5.67108 5.68779 Beta virt. eigenvalues -- 5.71478 5.76962 5.81313 5.85244 5.88250 Beta virt. eigenvalues -- 5.90782 5.92717 5.95523 5.95936 5.97442 Beta virt. eigenvalues -- 5.98535 5.99955 6.03033 6.05503 6.07097 Beta virt. eigenvalues -- 6.15152 6.19194 6.22427 6.26648 6.27755 Beta virt. eigenvalues -- 6.29475 6.32690 6.33571 6.35151 6.44551 Beta virt. eigenvalues -- 6.45887 6.49032 6.49935 6.50429 6.54084 Beta virt. eigenvalues -- 6.54860 6.55848 6.57739 6.59293 6.62756 Beta virt. eigenvalues -- 6.66773 6.68809 6.70432 6.72432 6.74250 Beta virt. eigenvalues -- 6.81669 6.82779 6.83919 6.86128 6.91109 Beta virt. eigenvalues -- 6.94243 6.95368 6.97432 7.01135 7.03115 Beta virt. eigenvalues -- 7.05005 7.06322 7.10715 7.13715 7.19405 Beta virt. eigenvalues -- 7.22248 7.24463 7.27445 7.29644 7.32510 Beta virt. eigenvalues -- 7.37894 7.41394 7.49997 7.51789 7.67379 Beta virt. eigenvalues -- 7.75155 7.83721 7.83957 7.99825 8.27459 Beta virt. eigenvalues -- 8.35048 8.39990 13.55607 15.09566 15.50188 Beta virt. eigenvalues -- 15.70267 17.39060 17.60666 18.13897 18.38423 Beta virt. eigenvalues -- 18.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388332 0.353837 -0.015593 -0.040666 0.013785 0.017540 2 C 0.353837 6.090115 0.343050 0.451126 -0.163031 -0.104131 3 H -0.015593 0.343050 0.388689 0.015340 0.010741 -0.011274 4 H -0.040666 0.451126 0.015340 0.440335 -0.044007 -0.036408 5 C 0.013785 -0.163031 0.010741 -0.044007 6.098402 0.294501 6 H 0.017540 -0.104131 -0.011274 -0.036408 0.294501 0.544780 7 C -0.030273 0.006044 -0.034156 -0.000668 -0.438800 -0.018679 8 H 0.004887 0.020789 -0.003920 -0.004231 -0.083836 -0.013500 9 C 0.016025 -0.046811 -0.001139 -0.004825 0.198438 -0.003603 10 H 0.004562 -0.010163 -0.002615 -0.001368 -0.069502 -0.005546 11 H 0.002997 -0.007354 0.000580 -0.001494 0.043627 -0.016054 12 C -0.001538 0.003316 0.000687 0.000049 -0.032665 0.009914 13 H 0.000350 0.000592 0.000031 0.000125 0.006273 0.000620 14 H 0.000058 0.000756 -0.000108 0.000084 0.003040 0.000376 15 H -0.000452 -0.000472 0.000163 -0.000093 -0.003353 0.000705 16 O -0.007021 0.028247 0.013168 0.030976 -0.154643 -0.098149 17 O -0.001368 -0.012341 -0.004023 -0.004667 -0.094896 0.045271 18 O 0.014734 0.003498 0.004517 0.002628 -0.002625 -0.001069 19 O -0.002597 0.003285 -0.023953 0.000177 0.043642 0.003992 20 H 0.000549 -0.001183 0.003978 -0.000522 0.000027 -0.000978 7 8 9 10 11 12 1 H -0.030273 0.004887 0.016025 0.004562 0.002997 -0.001538 2 C 0.006044 0.020789 -0.046811 -0.010163 -0.007354 0.003316 3 H -0.034156 -0.003920 -0.001139 -0.002615 0.000580 0.000687 4 H -0.000668 -0.004231 -0.004825 -0.001368 -0.001494 0.000049 5 C -0.438800 -0.083836 0.198438 -0.069502 0.043627 -0.032665 6 H -0.018679 -0.013500 -0.003603 -0.005546 -0.016054 0.009914 7 C 6.156912 0.216656 -0.397921 0.012195 -0.113098 0.106027 8 H 0.216656 0.644090 0.000354 0.000414 0.023505 -0.022137 9 C -0.397921 0.000354 5.937991 0.399534 0.491605 -0.100126 10 H 0.012195 0.000414 0.399534 0.481878 -0.025762 -0.037365 11 H -0.113098 0.023505 0.491605 -0.025762 0.419685 -0.054365 12 C 0.106027 -0.022137 -0.100126 -0.037365 -0.054365 5.953184 13 H -0.001433 -0.023277 0.010044 0.000868 -0.004585 0.370048 14 H -0.000922 -0.001885 0.006845 -0.005657 -0.000340 0.361886 15 H -0.001378 -0.004362 -0.048897 -0.000698 -0.007733 0.462349 16 O 0.112427 0.003270 -0.011065 0.009802 0.000057 -0.001385 17 O 0.101170 -0.067534 -0.016353 -0.001486 -0.008368 0.008508 18 O -0.106411 -0.085265 0.059913 0.010458 -0.001406 -0.010617 19 O -0.124133 0.002555 0.009265 -0.001428 -0.001878 -0.002358 20 H 0.001028 0.016274 -0.004280 -0.001136 0.000619 -0.001337 13 14 15 16 17 18 1 H 0.000350 0.000058 -0.000452 -0.007021 -0.001368 0.014734 2 C 0.000592 0.000756 -0.000472 0.028247 -0.012341 0.003498 3 H 0.000031 -0.000108 0.000163 0.013168 -0.004023 0.004517 4 H 0.000125 0.000084 -0.000093 0.030976 -0.004667 0.002628 5 C 0.006273 0.003040 -0.003353 -0.154643 -0.094896 -0.002625 6 H 0.000620 0.000376 0.000705 -0.098149 0.045271 -0.001069 7 C -0.001433 -0.000922 -0.001378 0.112427 0.101170 -0.106411 8 H -0.023277 -0.001885 -0.004362 0.003270 -0.067534 -0.085265 9 C 0.010044 0.006845 -0.048897 -0.011065 -0.016353 0.059913 10 H 0.000868 -0.005657 -0.000698 0.009802 -0.001486 0.010458 11 H -0.004585 -0.000340 -0.007733 0.000057 -0.008368 -0.001406 12 C 0.370048 0.361886 0.462349 -0.001385 0.008508 -0.010617 13 H 0.379517 0.009942 -0.001808 0.000538 -0.000274 -0.006154 14 H 0.009942 0.338904 -0.007150 0.000131 0.000020 -0.008543 15 H -0.001808 -0.007150 0.377809 -0.000343 0.000759 0.003138 16 O 0.000538 0.000131 -0.000343 8.648766 -0.302387 0.005666 17 O -0.000274 0.000020 0.000759 -0.302387 8.750898 0.002375 18 O -0.006154 -0.008543 0.003138 0.005666 0.002375 8.819232 19 O -0.000242 0.000258 0.000165 -0.001041 -0.002106 -0.212972 20 H -0.000030 -0.000447 -0.000050 0.000109 -0.002078 0.019808 19 20 1 H -0.002597 0.000549 2 C 0.003285 -0.001183 3 H -0.023953 0.003978 4 H 0.000177 -0.000522 5 C 0.043642 0.000027 6 H 0.003992 -0.000978 7 C -0.124133 0.001028 8 H 0.002555 0.016274 9 C 0.009265 -0.004280 10 H -0.001428 -0.001136 11 H -0.001878 0.000619 12 C -0.002358 -0.001337 13 H -0.000242 -0.000030 14 H 0.000258 -0.000447 15 H 0.000165 -0.000050 16 O -0.001041 0.000109 17 O -0.002106 -0.002078 18 O -0.212972 0.019808 19 O 8.452777 0.123893 20 H 0.123893 0.724088 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001743 -0.002742 0.005165 -0.002120 0.002626 0.001199 2 C -0.002742 0.007874 0.000043 0.002250 -0.002100 -0.003477 3 H 0.005165 0.000043 -0.004622 -0.003525 0.001224 0.000464 4 H -0.002120 0.002250 -0.003525 0.008782 -0.007486 -0.002577 5 C 0.002626 -0.002100 0.001224 -0.007486 -0.025297 0.001856 6 H 0.001199 -0.003477 0.000464 -0.002577 0.001856 0.017281 7 C -0.005673 -0.004474 -0.000327 0.003973 0.027143 -0.006778 8 H 0.000490 0.003832 0.000916 -0.000633 -0.001677 0.004130 9 C 0.002145 -0.000596 -0.000566 -0.001030 -0.014386 -0.000629 10 H 0.000351 -0.000129 0.000123 -0.000479 0.002422 0.001428 11 H 0.000233 -0.000140 -0.000021 -0.000260 -0.000273 -0.000022 12 C -0.000109 -0.000149 0.000090 0.000008 0.000896 -0.000237 13 H -0.000052 -0.000053 -0.000001 0.000021 0.000325 0.000042 14 H -0.000032 -0.000162 0.000028 -0.000038 0.000211 0.000120 15 H -0.000020 -0.000070 0.000008 0.000005 -0.000054 -0.000028 16 O -0.000032 0.007123 -0.000598 0.005258 -0.013548 -0.009623 17 O 0.000179 -0.002798 -0.000116 -0.000683 0.014051 -0.000275 18 O -0.000267 -0.000821 0.001385 -0.000467 0.004877 0.000559 19 O -0.000051 0.000493 -0.000412 0.000294 -0.004508 -0.000349 20 H 0.000113 0.000438 -0.000075 -0.000023 -0.001197 -0.000068 7 8 9 10 11 12 1 H -0.005673 0.000490 0.002145 0.000351 0.000233 -0.000109 2 C -0.004474 0.003832 -0.000596 -0.000129 -0.000140 -0.000149 3 H -0.000327 0.000916 -0.000566 0.000123 -0.000021 0.000090 4 H 0.003973 -0.000633 -0.001030 -0.000479 -0.000260 0.000008 5 C 0.027143 -0.001677 -0.014386 0.002422 -0.000273 0.000896 6 H -0.006778 0.004130 -0.000629 0.001428 -0.000022 -0.000237 7 C 0.023146 -0.036254 0.031751 -0.010136 0.002998 0.000000 8 H -0.036254 0.027580 0.002050 0.002323 0.000831 -0.002953 9 C 0.031751 0.002050 -0.026880 0.005488 -0.004945 0.001301 10 H -0.010136 0.002323 0.005488 -0.000317 0.001199 -0.000979 11 H 0.002998 0.000831 -0.004945 0.001199 -0.000272 0.000625 12 C 0.000000 -0.002953 0.001301 -0.000979 0.000625 0.001492 13 H -0.000677 0.000276 0.000620 -0.000171 -0.000067 0.000018 14 H -0.000986 -0.000632 0.000801 -0.000250 -0.000133 0.000681 15 H 0.000651 -0.000618 -0.000056 -0.000352 -0.000025 -0.000156 16 O -0.017530 0.013889 0.003337 0.000004 -0.000402 -0.000360 17 O 0.012425 -0.015514 0.000410 -0.000213 0.000764 -0.000088 18 O -0.008847 -0.000681 0.003340 -0.000112 0.000096 0.000557 19 O 0.007367 -0.002974 -0.000912 -0.000054 -0.000083 0.000179 20 H -0.001119 0.001398 -0.000206 0.000029 0.000045 -0.000036 13 14 15 16 17 18 1 H -0.000052 -0.000032 -0.000020 -0.000032 0.000179 -0.000267 2 C -0.000053 -0.000162 -0.000070 0.007123 -0.002798 -0.000821 3 H -0.000001 0.000028 0.000008 -0.000598 -0.000116 0.001385 4 H 0.000021 -0.000038 0.000005 0.005258 -0.000683 -0.000467 5 C 0.000325 0.000211 -0.000054 -0.013548 0.014051 0.004877 6 H 0.000042 0.000120 -0.000028 -0.009623 -0.000275 0.000559 7 C -0.000677 -0.000986 0.000651 -0.017530 0.012425 -0.008847 8 H 0.000276 -0.000632 -0.000618 0.013889 -0.015514 -0.000681 9 C 0.000620 0.000801 -0.000056 0.003337 0.000410 0.003340 10 H -0.000171 -0.000250 -0.000352 0.000004 -0.000213 -0.000112 11 H -0.000067 -0.000133 -0.000025 -0.000402 0.000764 0.000096 12 C 0.000018 0.000681 -0.000156 -0.000360 -0.000088 0.000557 13 H -0.000295 0.000045 -0.000162 -0.000203 0.000138 -0.000012 14 H 0.000045 -0.000143 0.000338 -0.000023 -0.000014 0.000033 15 H -0.000162 0.000338 0.000631 -0.000016 0.000015 0.000071 16 O -0.000203 -0.000023 -0.000016 0.478713 -0.168506 -0.001376 17 O 0.000138 -0.000014 0.000015 -0.168506 0.852254 0.000247 18 O -0.000012 0.000033 0.000071 -0.001376 0.000247 0.003097 19 O 0.000058 0.000027 0.000003 -0.001132 0.001657 0.000520 20 H -0.000036 -0.000006 -0.000015 0.001574 -0.000708 -0.000099 19 20 1 H -0.000051 0.000113 2 C 0.000493 0.000438 3 H -0.000412 -0.000075 4 H 0.000294 -0.000023 5 C -0.004508 -0.001197 6 H -0.000349 -0.000068 7 C 0.007367 -0.001119 8 H -0.002974 0.001398 9 C -0.000912 -0.000206 10 H -0.000054 0.000029 11 H -0.000083 0.000045 12 C 0.000179 -0.000036 13 H 0.000058 -0.000036 14 H 0.000027 -0.000006 15 H 0.000003 -0.000015 16 O -0.001132 0.001574 17 O 0.001657 -0.000708 18 O 0.000520 -0.000099 19 O 0.001128 -0.000519 20 H -0.000519 0.000931 Mulliken charges and spin densities: 1 2 1 H 0.281852 -0.000341 2 C -0.959170 0.004345 3 H 0.315837 -0.000817 4 H 0.198108 0.001269 5 C 0.374885 -0.014897 6 H 0.391690 0.003016 7 C 0.555413 0.016655 8 H 0.377152 -0.004221 9 C -0.494993 0.001036 10 H 0.243014 0.000176 11 H 0.259764 0.000149 12 C -1.012077 0.000780 13 H 0.258855 -0.000187 14 H 0.302750 -0.000136 15 H 0.231702 0.000150 16 O -0.277121 0.296549 17 O -0.391120 0.693224 18 O -0.510906 0.002100 19 O -0.267302 0.000731 20 H 0.121669 0.000421 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.163374 0.004456 5 C 0.766575 -0.011880 7 C 0.932565 0.012434 9 C 0.007785 0.001361 12 C -0.218770 0.000606 16 O -0.277121 0.296549 17 O -0.391120 0.693224 18 O -0.510906 0.002100 19 O -0.145633 0.001151 Electronic spatial extent (au): = 1338.7917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4732 Y= -0.6243 Z= 0.8658 Tot= 2.6937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8474 YY= -53.8731 ZZ= -52.4842 XY= 1.3367 XZ= 5.1371 YZ= -5.8611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7792 YY= 1.1952 ZZ= 2.5840 XY= 1.3367 XZ= 5.1371 YZ= -5.8611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8570 YYY= 11.1027 ZZZ= -6.7773 XYY= 0.9105 XXY= 2.3002 XXZ= 7.8906 XZZ= -0.4469 YZZ= 11.3991 YYZ= -10.2804 XYZ= -1.4675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.8664 YYYY= -367.9855 ZZZZ= -343.8798 XXXY= -0.6654 XXXZ= 2.6240 YYYX= -15.6612 YYYZ= -28.4299 ZZZX= -1.8890 ZZZY= -13.8204 XXYY= -222.0594 XXZZ= -224.2264 YYZZ= -109.9384 XXYZ= -9.1497 YYXZ= 3.4266 ZZXY= -0.4018 N-N= 5.089812785835D+02 E-N=-2.184934558851D+03 KE= 4.950156183347D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00038 -1.69974 -0.60651 -0.56697 2 C(13) -0.00044 -0.49216 -0.17562 -0.16417 3 H(1) -0.00016 -0.69720 -0.24878 -0.23256 4 H(1) -0.00009 -0.38440 -0.13716 -0.12822 5 C(13) -0.01088 -12.23036 -4.36410 -4.07961 6 H(1) 0.00438 19.58344 6.98786 6.53233 7 C(13) 0.00258 2.90446 1.03638 0.96882 8 H(1) -0.00026 -1.16093 -0.41425 -0.38724 9 C(13) -0.00080 -0.89643 -0.31987 -0.29902 10 H(1) 0.00011 0.48884 0.17443 0.16306 11 H(1) -0.00001 -0.03879 -0.01384 -0.01294 12 C(13) 0.00040 0.44417 0.15849 0.14816 13 H(1) -0.00001 -0.02541 -0.00907 -0.00848 14 H(1) -0.00001 -0.03962 -0.01414 -0.01321 15 H(1) 0.00007 0.30421 0.10855 0.10147 16 O(17) 0.04062 -24.62491 -8.78678 -8.21399 17 O(17) 0.03940 -23.88193 -8.52167 -7.96615 18 O(17) 0.00060 -0.36599 -0.13059 -0.12208 19 O(17) 0.00290 -1.75660 -0.62680 -0.58594 20 H(1) 0.00020 0.89287 0.31860 0.29783 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001081 -0.002194 0.003275 2 Atom -0.003664 -0.003158 0.006822 3 Atom -0.003572 -0.000745 0.004317 4 Atom -0.004469 -0.004401 0.008870 5 Atom 0.007320 -0.012520 0.005200 6 Atom -0.000214 -0.005015 0.005229 7 Atom 0.016508 -0.017024 0.000516 8 Atom 0.016095 -0.009271 -0.006824 9 Atom 0.003648 -0.001828 -0.001820 10 Atom 0.001753 -0.001616 -0.000138 11 Atom 0.003248 -0.001526 -0.001722 12 Atom 0.002955 -0.001499 -0.001455 13 Atom 0.002474 -0.001328 -0.001145 14 Atom 0.001729 -0.000786 -0.000943 15 Atom 0.001382 -0.000699 -0.000684 16 Atom -0.218001 0.543375 -0.325373 17 Atom -0.345691 0.931064 -0.585373 18 Atom 0.003171 -0.009348 0.006177 19 Atom 0.004797 0.002532 -0.007330 20 Atom -0.000348 0.002468 -0.002120 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000423 -0.002814 0.000740 2 Atom -0.001962 -0.005101 0.003762 3 Atom -0.001648 -0.002324 0.005332 4 Atom -0.000017 0.000036 0.000920 5 Atom 0.001379 -0.013063 0.001512 6 Atom 0.007986 -0.011557 -0.007476 7 Atom -0.008292 0.014647 -0.004291 8 Atom -0.005289 -0.000877 0.001352 9 Atom 0.001062 -0.001963 0.000066 10 Atom 0.000095 -0.002282 -0.000169 11 Atom 0.001970 -0.001971 -0.000734 12 Atom -0.000275 -0.000221 -0.000009 13 Atom 0.000026 0.000360 0.000041 14 Atom -0.000625 -0.000380 0.000105 15 Atom 0.000206 -0.000386 -0.000059 16 Atom -0.914321 0.528133 -0.877219 17 Atom -1.629125 1.004354 -1.492881 18 Atom -0.004355 0.010081 -0.001681 19 Atom -0.009013 0.000616 0.000613 20 Atom -0.003660 0.000493 -0.000661 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.322 -0.472 -0.441 0.8755 0.2825 0.3920 1 H(1) Bbb -0.0023 -1.218 -0.434 -0.406 -0.2040 0.9515 -0.2301 Bcc 0.0048 2.539 0.906 0.847 -0.4380 0.1215 0.8907 Baa -0.0058 -0.784 -0.280 -0.262 0.9197 0.2617 0.2926 2 C(13) Bbb -0.0044 -0.588 -0.210 -0.196 -0.1423 0.9170 -0.3727 Bcc 0.0102 1.372 0.490 0.458 -0.3659 0.3011 0.8806 Baa -0.0043 -2.318 -0.827 -0.773 0.8185 0.5607 -0.1256 3 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 -0.5257 0.6426 -0.5574 Bcc 0.0084 4.464 1.593 1.489 -0.2318 0.5222 0.8207 Baa -0.0045 -2.394 -0.854 -0.798 0.7489 0.6610 -0.0475 4 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 -0.6627 0.7472 -0.0498 Bcc 0.0089 4.767 1.701 1.590 0.0026 0.0688 0.9976 Baa -0.0132 -1.769 -0.631 -0.590 -0.2081 0.9516 -0.2262 5 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.6452 0.3074 0.6995 Bcc 0.0194 2.599 0.927 0.867 0.7351 -0.0003 -0.6779 Baa -0.0111 -5.928 -2.115 -1.977 -0.6936 0.6999 -0.1704 6 H(1) Bbb -0.0081 -4.331 -1.545 -1.445 0.4209 0.5858 0.6926 Bcc 0.0192 10.259 3.661 3.422 -0.5845 -0.4087 0.7009 Baa -0.0190 -2.552 -0.911 -0.851 0.2021 0.9773 0.0632 7 C(13) Bbb -0.0082 -1.094 -0.390 -0.365 -0.4984 0.0471 0.8657 Bcc 0.0272 3.645 1.301 1.216 0.8431 -0.2064 0.4966 Baa -0.0107 -5.698 -2.033 -1.901 0.1763 0.9407 -0.2897 8 H(1) Bbb -0.0065 -3.483 -1.243 -1.162 0.1015 0.2754 0.9560 Bcc 0.0172 9.181 3.276 3.062 0.9791 -0.1980 -0.0469 Baa -0.0027 -0.358 -0.128 -0.119 0.3329 -0.4853 0.8085 9 C(13) Bbb -0.0018 -0.237 -0.085 -0.079 0.0160 0.8602 0.5098 Bcc 0.0044 0.595 0.212 0.199 0.9428 0.1568 -0.2941 Baa -0.0017 -0.924 -0.330 -0.308 0.4168 0.6223 0.6626 10 H(1) Bbb -0.0016 -0.828 -0.295 -0.276 -0.3692 0.7820 -0.5022 Bcc 0.0033 1.752 0.625 0.584 0.8306 0.0353 -0.5557 Baa -0.0024 -1.291 -0.461 -0.431 0.2511 0.2206 0.9425 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 -0.3728 0.9206 -0.1161 Bcc 0.0047 2.481 0.885 0.828 0.8933 0.3222 -0.3134 Baa -0.0015 -0.205 -0.073 -0.068 0.0748 0.9304 0.3589 12 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0241 -0.3615 0.9321 Bcc 0.0030 0.400 0.143 0.133 0.9969 -0.0610 -0.0495 Baa -0.0013 -0.714 -0.255 -0.238 0.0158 0.9716 -0.2363 13 H(1) Bbb -0.0012 -0.625 -0.223 -0.209 -0.0971 0.2367 0.9667 Bcc 0.0025 1.339 0.478 0.447 0.9952 0.0077 0.0981 Baa -0.0010 -0.534 -0.190 -0.178 0.0792 -0.2425 0.9669 14 H(1) Bbb -0.0009 -0.496 -0.177 -0.165 0.2525 0.9432 0.2159 Bcc 0.0019 1.030 0.367 0.343 0.9643 -0.2271 -0.1359 Baa -0.0008 -0.408 -0.145 -0.136 0.1190 0.4344 0.8928 15 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.1645 0.8954 -0.4137 Bcc 0.0015 0.786 0.280 0.262 0.9792 0.0976 -0.1780 Baa -0.8813 63.773 22.756 21.272 0.3192 0.6369 0.7017 16 O(17) Bbb -0.7947 57.505 20.519 19.182 0.8131 0.1963 -0.5481 Bcc 1.6761 -121.278 -43.275 -40.454 -0.4868 0.7455 -0.4552 Baa -1.5018 108.668 38.776 36.248 -0.0622 0.4914 0.8687 17 O(17) Bbb -1.4547 105.258 37.559 35.110 0.8630 0.4638 -0.2006 Bcc 2.9564 -213.926 -76.334 -71.358 -0.5014 0.7372 -0.4529 Baa -0.0109 0.789 0.282 0.263 0.3789 0.9157 -0.1335 18 O(17) Bbb -0.0046 0.336 0.120 0.112 -0.6518 0.3665 0.6639 Bcc 0.0156 -1.125 -0.402 -0.375 0.6569 -0.1646 0.7358 Baa -0.0077 0.555 0.198 0.185 -0.2402 -0.2684 0.9329 19 O(17) Bbb -0.0051 0.368 0.131 0.123 0.6163 0.7003 0.3602 Bcc 0.0127 -0.923 -0.329 -0.308 0.7500 -0.6615 0.0028 Baa -0.0029 -1.528 -0.545 -0.510 0.8262 0.5612 -0.0493 20 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 -0.0235 0.1217 0.9923 Bcc 0.0051 2.708 0.966 0.903 -0.5628 0.8187 -0.1138 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.3124559 313,-0.0371747594,2.5292463065\C,1.1396692425,0.1184041311,1.838386355 2\H,1.2690779449,1.1888932265,1.697607621\H,2.0429838897,-0.2970400655 ,2.2807699392\C,0.8406442975,-0.5609567463,0.5231955277\H,0.8103617797 ,-1.6454783182,0.6337412575\C,-0.461856297,-0.1176340725,-0.151806418\ H,-0.3613267987,-0.3054409517,-1.2259982101\C,-1.663510658,-0.88362795 15,0.3892644339\H,-1.7707543741,-0.6738999797,1.4559197356\H,-1.440360 7416,-1.9474072482,0.2954261982\C,-2.9616916836,-0.5638306886,-0.34024 4061\H,-2.8682910272,-0.7729526131,-1.4070661169\H,-3.2323679578,0.483 7405833,-0.2234318562\H,-3.7786666677,-1.1705253218,0.0485335278\O,1.9 887305356,-0.3022106224,-0.3379273562\O,1.9601313572,-1.0282123903,-1. 4144249465\O,-0.7632591144,1.2506362195,0.0636940308\O,0.2387920717,2. 0476991858,-0.5557061625\H,-0.19960373,2.3190313833,-1.369081806\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8621279\S2=0.754649\S2-1=0.\S2A =0.750014\RMSD=8.249e-09\RMSF=1.615e-05\Dipole=-0.969233,-0.2401698,0. 3550784\Quadrupole=-2.7767864,0.6012785,2.1755079,1.0764009,3.842744,- 4.2922287\PG=C01 [X(C5H11O4)]\\@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 2 days 9 hours 0 minutes 59.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:45:02 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-rs-avtz-16ooh-p01.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3124559313,-0.0371747594,2.5292463065 C,0,1.1396692425,0.1184041311,1.8383863552 H,0,1.2690779449,1.1888932265,1.697607621 H,0,2.0429838897,-0.2970400655,2.2807699392 C,0,0.8406442975,-0.5609567463,0.5231955277 H,0,0.8103617797,-1.6454783182,0.6337412575 C,0,-0.461856297,-0.1176340725,-0.151806418 H,0,-0.3613267987,-0.3054409517,-1.2259982101 C,0,-1.663510658,-0.8836279515,0.3892644339 H,0,-1.7707543741,-0.6738999797,1.4559197356 H,0,-1.4403607416,-1.9474072482,0.2954261982 C,0,-2.9616916836,-0.5638306886,-0.340244061 H,0,-2.8682910272,-0.7729526131,-1.4070661169 H,0,-3.2323679578,0.4837405833,-0.2234318562 H,0,-3.7786666677,-1.1705253218,0.0485335278 O,0,1.9887305356,-0.3022106224,-0.3379273562 O,0,1.9601313572,-1.0282123903,-1.4144249465 O,0,-0.7632591144,1.2506362195,0.0636940308 O,0,0.2387920717,2.0476991858,-0.5557061625 H,0,-0.19960373,2.3190313833,-1.369081806 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5102 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5325 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4583 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0951 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5243 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4175 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5231 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2987 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4223 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.963 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2511 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.549 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.7448 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.2478 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7114 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2823 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.3818 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.9438 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 106.1739 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.982 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 104.9614 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.9591 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7224 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.6104 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 113.1392 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.5343 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 109.5222 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.2762 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.1187 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3506 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.3534 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9346 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.1031 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.7476 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.7996 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.2664 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.5701 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.1031 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8422 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.1356 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 111.8966 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 108.96 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 101.8288 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.4159 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 56.7968 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 179.8663 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 174.1483 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.6389 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 60.4305 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 53.1204 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 176.3332 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -60.5974 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 155.3265 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -84.3976 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 34.1229 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -79.6649 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 40.611 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 159.1315 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 34.8533 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 155.1292 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -86.3502 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 168.6786 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 50.6164 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.7783 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 62.0492 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -53.5 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -174.8639 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -178.744 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 65.7069 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -55.6571 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -61.068 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -176.6172 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 62.0189 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 64.6367 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -55.5451 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -173.2293 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 57.6697 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -62.6299 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) 177.1833 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -179.7874 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 59.913 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -60.2738 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -62.3387 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 177.3616 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 57.1749 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 100.8187 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 0.312456 -0.037175 2.529246 2 6 0 1.139669 0.118404 1.838386 3 1 0 1.269078 1.188893 1.697608 4 1 0 2.042984 -0.297040 2.280770 5 6 0 0.840644 -0.560957 0.523196 6 1 0 0.810362 -1.645478 0.633741 7 6 0 -0.461856 -0.117634 -0.151806 8 1 0 -0.361327 -0.305441 -1.225998 9 6 0 -1.663511 -0.883628 0.389264 10 1 0 -1.770754 -0.673900 1.455920 11 1 0 -1.440361 -1.947407 0.295426 12 6 0 -2.961692 -0.563831 -0.340244 13 1 0 -2.868291 -0.772953 -1.407066 14 1 0 -3.232368 0.483741 -0.223432 15 1 0 -3.778667 -1.170525 0.048534 16 8 0 1.988731 -0.302211 -0.337927 17 8 0 1.960131 -1.028212 -1.414425 18 8 0 -0.763259 1.250636 0.063694 19 8 0 0.238792 2.047699 -0.555706 20 1 0 -0.199604 2.319031 -1.369082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088933 0.000000 3 H 1.763517 1.087434 0.000000 4 H 1.767483 1.088244 1.773980 0.000000 5 C 2.139526 1.510190 2.150529 2.145773 0.000000 6 H 2.535249 2.161225 3.062008 2.459745 1.090562 7 C 2.791787 2.565437 2.850172 3.496261 1.532537 8 H 3.824632 3.438472 3.665887 4.251847 2.137686 9 C 3.033224 3.310867 3.821934 4.202378 2.528408 10 H 2.428418 3.040492 3.573373 3.920077 2.775272 11 H 3.422179 3.647582 4.375334 4.335780 2.679012 12 C 4.385360 4.693936 5.012414 5.655764 3.899140 13 H 5.114008 5.233663 5.532238 6.160134 4.186532 14 H 4.518226 4.847605 4.944760 5.891518 4.270629 15 H 4.916879 5.390263 5.810854 6.295830 4.683472 16 O 3.331790 2.373639 2.623870 2.619264 1.458281 17 O 4.387429 3.545232 3.883022 3.767750 2.286034 18 O 2.982376 2.837714 2.608425 3.896887 2.462827 19 O 3.724118 3.203972 2.622300 4.098598 2.886406 20 H 4.583762 4.113911 3.583130 5.019407 3.599606 6 7 8 9 10 6 H 0.000000 7 C 2.137740 0.000000 8 H 2.574332 1.095110 0.000000 9 C 2.600044 1.524296 2.153847 0.000000 10 H 2.877864 2.146492 3.052037 1.092356 0.000000 11 H 2.295946 2.122630 2.484975 1.090976 1.754345 12 C 4.043142 2.546326 2.759207 1.523065 2.157928 13 H 4.296357 2.792140 2.556604 2.165767 3.067749 14 H 4.648869 2.835933 3.141787 2.169425 2.509316 15 H 4.650509 3.485677 3.748468 2.161549 2.501816 16 O 2.033977 2.464566 2.512260 3.769048 4.182077 17 O 2.428574 2.879129 2.438662 4.050306 4.720585 18 O 3.344954 1.417550 2.060639 2.339131 2.580151 19 O 3.921867 2.311431 2.519266 3.620001 3.935990 20 H 4.555071 2.736398 2.633341 3.935966 4.405313 11 12 13 14 15 11 H 0.000000 12 C 2.152396 0.000000 13 H 2.513326 1.091130 0.000000 14 H 3.064471 1.088263 1.764319 0.000000 15 H 2.476323 1.089346 1.762276 1.763237 0.000000 16 O 3.855707 4.957331 4.995529 5.281164 5.845185 17 O 3.915591 5.059037 4.835171 5.537736 5.924045 18 O 3.277140 2.878986 3.269435 2.601359 3.867161 19 O 4.416430 4.136376 4.281922 3.821691 5.182861 20 H 4.744741 4.122927 4.084568 3.725381 5.195799 16 17 18 19 20 16 O 0.000000 17 O 1.298747 0.000000 18 O 3.185291 3.846406 0.000000 19 O 2.937991 3.627897 1.422348 0.000000 20 H 3.566931 3.983786 1.874039 0.963012 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 0.302600 -0.138768 2.523598 2 6 0 1.135163 0.034998 1.843585 3 1 0 1.272683 1.108811 1.740989 4 1 0 2.032857 -0.401883 2.276661 5 6 0 0.839811 -0.596062 0.503732 6 1 0 0.801508 -1.683537 0.576223 7 6 0 -0.455404 -0.120438 -0.163253 8 1 0 -0.349409 -0.271429 -1.242713 9 6 0 -1.665578 -0.896408 0.343528 10 1 0 -1.778091 -0.723200 1.416179 11 1 0 -1.449037 -1.957806 0.214015 12 6 0 -2.956966 -0.542364 -0.382210 13 1 0 -2.858290 -0.714864 -1.455090 14 1 0 -3.221285 0.502367 -0.230589 15 1 0 -3.780445 -1.156516 -0.019753 16 8 0 1.994999 -0.315503 -0.340905 17 8 0 1.968248 -1.003370 -1.442207 18 8 0 -0.748900 1.241569 0.097987 19 8 0 0.262380 2.052707 -0.487196 20 1 0 -0.169061 2.355242 -1.293249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0075114 1.1141304 1.0328455 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 508.9933093259 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 = 508.9812785835 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p01.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) = -497.862127869 A.U. after 1 cycles NFock= 1 Conv=0.21D-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 0.78402197D+02 **** Warning!!: The largest beta MO coefficient is 0.87234809D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.25D+01 1.30D+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= 8.05D+00 3.84D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.58D-01 9.01D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.76D-03 1.02D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-04 1.10D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-06 1.11D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-08 1.10D-05. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-10 1.10D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-12 8.36D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-14 1.10D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.98D-15 4.00D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-15 5.62D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 63 vectors. Isotropic polarizability for W= 0.000000 83.15 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 -- -19.36986 -19.32301 -19.31749 -19.31724 -10.35724 Alpha occ. eigenvalues -- -10.35473 -10.30238 -10.28803 -10.28305 -1.30573 Alpha occ. eigenvalues -- -1.24754 -1.03518 -0.98532 -0.89445 -0.85121 Alpha occ. eigenvalues -- -0.79555 -0.72300 -0.69176 -0.64555 -0.61914 Alpha occ. eigenvalues -- -0.61288 -0.58416 -0.56522 -0.54993 -0.53144 Alpha occ. eigenvalues -- -0.52725 -0.50031 -0.49093 -0.47634 -0.46019 Alpha occ. eigenvalues -- -0.44583 -0.44014 -0.43294 -0.39755 -0.38181 Alpha occ. eigenvalues -- -0.36399 -0.34895 Alpha virt. eigenvalues -- 0.02803 0.03287 0.03774 0.04156 0.05225 Alpha virt. eigenvalues -- 0.05612 0.05722 0.06414 0.06801 0.07866 Alpha virt. eigenvalues -- 0.08209 0.09960 0.10011 0.10561 0.11250 Alpha virt. eigenvalues -- 0.11725 0.12043 0.12209 0.12957 0.13201 Alpha virt. eigenvalues -- 0.13478 0.14078 0.14663 0.14769 0.15135 Alpha virt. eigenvalues -- 0.15600 0.15816 0.16505 0.17219 0.18085 Alpha virt. eigenvalues -- 0.18561 0.18932 0.19824 0.19836 0.20699 Alpha virt. eigenvalues -- 0.21517 0.21951 0.22299 0.22801 0.23205 Alpha virt. eigenvalues -- 0.23819 0.24439 0.24608 0.25519 0.26179 Alpha virt. eigenvalues -- 0.26321 0.26351 0.26979 0.27414 0.27544 Alpha virt. eigenvalues -- 0.28486 0.29324 0.29461 0.30051 0.30630 Alpha virt. eigenvalues -- 0.30963 0.31911 0.32565 0.33035 0.33419 Alpha virt. eigenvalues -- 0.33967 0.34475 0.34840 0.35564 0.35863 Alpha virt. eigenvalues -- 0.36391 0.37317 0.37650 0.37872 0.38042 Alpha virt. eigenvalues -- 0.38633 0.39286 0.39607 0.39822 0.40123 Alpha virt. eigenvalues -- 0.40737 0.41210 0.41480 0.42097 0.42599 Alpha virt. eigenvalues -- 0.43117 0.43474 0.43809 0.44319 0.44638 Alpha virt. eigenvalues -- 0.44735 0.45449 0.45982 0.46213 0.46637 Alpha virt. eigenvalues -- 0.47305 0.47520 0.48273 0.49531 0.50094 Alpha virt. eigenvalues -- 0.50666 0.51508 0.51875 0.52528 0.53280 Alpha virt. eigenvalues -- 0.53534 0.53674 0.54640 0.55353 0.55980 Alpha virt. eigenvalues -- 0.56363 0.56550 0.57148 0.57679 0.58096 Alpha virt. eigenvalues -- 0.58889 0.59864 0.60879 0.61378 0.61651 Alpha virt. eigenvalues -- 0.62219 0.63330 0.63563 0.64623 0.65499 Alpha virt. eigenvalues -- 0.65941 0.67843 0.67900 0.68175 0.69384 Alpha virt. eigenvalues -- 0.70212 0.70815 0.71357 0.72622 0.73695 Alpha virt. eigenvalues -- 0.74072 0.75143 0.75513 0.76209 0.76814 Alpha virt. eigenvalues -- 0.77655 0.78274 0.78588 0.79557 0.79797 Alpha virt. eigenvalues -- 0.80363 0.81052 0.81612 0.82148 0.82878 Alpha virt. eigenvalues -- 0.83668 0.83784 0.84785 0.85111 0.85404 Alpha virt. eigenvalues -- 0.86521 0.87324 0.87813 0.87902 0.88740 Alpha virt. eigenvalues -- 0.89324 0.90201 0.90712 0.91491 0.92338 Alpha virt. eigenvalues -- 0.92857 0.93119 0.93729 0.94625 0.95407 Alpha virt. eigenvalues -- 0.96013 0.96249 0.96798 0.97956 0.98361 Alpha virt. eigenvalues -- 0.98819 0.99253 0.99622 1.00633 1.01180 Alpha virt. eigenvalues -- 1.01535 1.02111 1.02231 1.03391 1.04411 Alpha virt. eigenvalues -- 1.04751 1.05716 1.06268 1.06843 1.07197 Alpha virt. eigenvalues -- 1.08216 1.09582 1.09955 1.10942 1.11375 Alpha virt. eigenvalues -- 1.12482 1.13172 1.14589 1.14708 1.15532 Alpha virt. eigenvalues -- 1.15636 1.16278 1.17102 1.17523 1.18213 Alpha virt. eigenvalues -- 1.18971 1.19893 1.20804 1.21154 1.21898 Alpha virt. eigenvalues -- 1.22753 1.23615 1.24273 1.24733 1.25998 Alpha virt. eigenvalues -- 1.26540 1.27417 1.28096 1.28896 1.29712 Alpha virt. eigenvalues -- 1.30117 1.31405 1.32289 1.33405 1.34348 Alpha virt. eigenvalues -- 1.35647 1.36487 1.36790 1.37570 1.38157 Alpha virt. eigenvalues -- 1.39012 1.39641 1.41952 1.42478 1.42509 Alpha virt. eigenvalues -- 1.43280 1.45147 1.45861 1.45987 1.46954 Alpha virt. eigenvalues -- 1.47520 1.48800 1.50069 1.50542 1.51720 Alpha virt. eigenvalues -- 1.51874 1.52561 1.53291 1.53811 1.54795 Alpha virt. eigenvalues -- 1.55253 1.55652 1.56550 1.56950 1.57286 Alpha virt. eigenvalues -- 1.58095 1.58651 1.59383 1.60027 1.61223 Alpha virt. eigenvalues -- 1.61483 1.62015 1.62648 1.63200 1.63399 Alpha virt. eigenvalues -- 1.64748 1.65142 1.66081 1.66714 1.68011 Alpha virt. eigenvalues -- 1.68267 1.69077 1.70744 1.71346 1.72190 Alpha virt. eigenvalues -- 1.72472 1.74487 1.75421 1.76011 1.76507 Alpha virt. eigenvalues -- 1.77589 1.79268 1.79921 1.80820 1.81325 Alpha virt. eigenvalues -- 1.82784 1.83242 1.84426 1.84827 1.85572 Alpha virt. eigenvalues -- 1.86575 1.87343 1.88220 1.88827 1.89640 Alpha virt. eigenvalues -- 1.90656 1.91365 1.92469 1.93283 1.94619 Alpha virt. eigenvalues -- 1.95590 1.96574 1.96938 1.98849 2.00151 Alpha virt. eigenvalues -- 2.01766 2.02677 2.03395 2.04570 2.05598 Alpha virt. eigenvalues -- 2.06759 2.07912 2.09781 2.10143 2.10679 Alpha virt. eigenvalues -- 2.12118 2.13075 2.13702 2.14600 2.15665 Alpha virt. eigenvalues -- 2.16731 2.17430 2.17642 2.18044 2.18876 Alpha virt. eigenvalues -- 2.19516 2.21880 2.22861 2.23942 2.24272 Alpha virt. eigenvalues -- 2.25756 2.26401 2.27979 2.29246 2.30084 Alpha virt. eigenvalues -- 2.31589 2.32609 2.32723 2.34648 2.35025 Alpha virt. eigenvalues -- 2.36230 2.38739 2.40512 2.40594 2.43673 Alpha virt. eigenvalues -- 2.44393 2.45828 2.46916 2.48793 2.49583 Alpha virt. eigenvalues -- 2.50692 2.51885 2.53014 2.55550 2.56715 Alpha virt. eigenvalues -- 2.57195 2.59379 2.61880 2.62482 2.65151 Alpha virt. eigenvalues -- 2.65371 2.66411 2.70731 2.71750 2.73726 Alpha virt. eigenvalues -- 2.74791 2.76730 2.79224 2.80453 2.81389 Alpha virt. eigenvalues -- 2.83507 2.83966 2.89460 2.89636 2.91214 Alpha virt. eigenvalues -- 2.91471 2.94672 2.95873 2.99759 3.01627 Alpha virt. eigenvalues -- 3.03071 3.04437 3.05428 3.08282 3.10183 Alpha virt. eigenvalues -- 3.12517 3.13718 3.16912 3.19785 3.20368 Alpha virt. eigenvalues -- 3.21906 3.22195 3.24466 3.27214 3.27660 Alpha virt. eigenvalues -- 3.28567 3.30311 3.31443 3.34154 3.35011 Alpha virt. eigenvalues -- 3.37800 3.39408 3.39744 3.41445 3.43115 Alpha virt. eigenvalues -- 3.44422 3.45708 3.45930 3.47154 3.48400 Alpha virt. eigenvalues -- 3.49069 3.51433 3.52110 3.53853 3.54814 Alpha virt. eigenvalues -- 3.54939 3.57004 3.57957 3.60190 3.61425 Alpha virt. eigenvalues -- 3.62551 3.63915 3.64904 3.65580 3.68224 Alpha virt. eigenvalues -- 3.69249 3.70195 3.71197 3.72049 3.73460 Alpha virt. eigenvalues -- 3.74495 3.76576 3.77307 3.78734 3.80175 Alpha virt. eigenvalues -- 3.80535 3.81541 3.82282 3.83539 3.84488 Alpha virt. eigenvalues -- 3.86559 3.88705 3.90699 3.91440 3.92476 Alpha virt. eigenvalues -- 3.94684 3.96741 3.97459 4.00042 4.01240 Alpha virt. eigenvalues -- 4.02727 4.04353 4.04784 4.06820 4.07709 Alpha virt. eigenvalues -- 4.08813 4.10612 4.11725 4.12496 4.12953 Alpha virt. eigenvalues -- 4.13974 4.16079 4.16397 4.17187 4.18060 Alpha virt. eigenvalues -- 4.19873 4.21015 4.22103 4.25838 4.26353 Alpha virt. eigenvalues -- 4.28181 4.30297 4.31476 4.33043 4.35937 Alpha virt. eigenvalues -- 4.37266 4.38156 4.38734 4.41502 4.42133 Alpha virt. eigenvalues -- 4.43505 4.45311 4.45918 4.47667 4.50815 Alpha virt. eigenvalues -- 4.51808 4.53187 4.54157 4.57076 4.58667 Alpha virt. eigenvalues -- 4.60240 4.60845 4.61777 4.63631 4.65116 Alpha virt. eigenvalues -- 4.65357 4.65648 4.68526 4.69953 4.70543 Alpha virt. eigenvalues -- 4.72223 4.74169 4.76087 4.79557 4.80507 Alpha virt. eigenvalues -- 4.82352 4.82416 4.83552 4.85015 4.86342 Alpha virt. eigenvalues -- 4.87903 4.91149 4.93531 4.95102 4.96830 Alpha virt. eigenvalues -- 4.99883 5.01008 5.02468 5.04347 5.04607 Alpha virt. eigenvalues -- 5.06596 5.07862 5.09531 5.09672 5.11944 Alpha virt. eigenvalues -- 5.14537 5.15541 5.17378 5.18434 5.20132 Alpha virt. eigenvalues -- 5.21263 5.22902 5.23507 5.25106 5.26408 Alpha virt. eigenvalues -- 5.28967 5.29779 5.32078 5.34215 5.37060 Alpha virt. eigenvalues -- 5.40243 5.42031 5.43201 5.44892 5.47555 Alpha virt. eigenvalues -- 5.50320 5.51822 5.52841 5.56737 5.60680 Alpha virt. eigenvalues -- 5.61999 5.64540 5.67049 5.68679 5.71377 Alpha virt. eigenvalues -- 5.76840 5.81220 5.84543 5.87891 5.90567 Alpha virt. eigenvalues -- 5.92556 5.94329 5.95349 5.97264 5.98476 Alpha virt. eigenvalues -- 5.99672 6.01997 6.04923 6.06470 6.14855 Alpha virt. eigenvalues -- 6.18951 6.20738 6.24547 6.26512 6.26903 Alpha virt. eigenvalues -- 6.31509 6.32606 6.34479 6.43996 6.45523 Alpha virt. eigenvalues -- 6.48097 6.49610 6.49934 6.51831 6.54296 Alpha virt. eigenvalues -- 6.55382 6.57599 6.58995 6.61312 6.66449 Alpha virt. eigenvalues -- 6.66775 6.69731 6.70856 6.74096 6.78060 Alpha virt. eigenvalues -- 6.80173 6.81707 6.83764 6.90578 6.93323 Alpha virt. eigenvalues -- 6.94606 6.96970 6.97665 7.02664 7.03315 Alpha virt. eigenvalues -- 7.05831 7.10607 7.13287 7.16906 7.20878 Alpha virt. eigenvalues -- 7.22913 7.26521 7.29122 7.30506 7.36868 Alpha virt. eigenvalues -- 7.40547 7.47037 7.51538 7.67257 7.75118 Alpha virt. eigenvalues -- 7.82969 7.83678 7.98601 8.27429 8.34119 Alpha virt. eigenvalues -- 8.39900 13.52791 15.08938 15.49380 15.70230 Alpha virt. eigenvalues -- 17.39059 17.60673 18.13882 18.38410 18.78276 Beta occ. eigenvalues -- -19.36067 -19.32294 -19.31744 -19.30078 -10.35761 Beta occ. eigenvalues -- -10.35446 -10.30239 -10.28802 -10.28304 -1.27758 Beta occ. eigenvalues -- -1.24716 -1.03426 -0.95947 -0.89148 -0.83818 Beta occ. eigenvalues -- -0.79499 -0.71915 -0.68918 -0.63920 -0.61084 Beta occ. eigenvalues -- -0.60409 -0.56037 -0.55264 -0.54893 -0.52909 Beta occ. eigenvalues -- -0.49884 -0.49071 -0.48685 -0.47581 -0.45659 Beta occ. eigenvalues -- -0.44433 -0.43591 -0.42969 -0.38873 -0.37245 Beta occ. eigenvalues -- -0.34426 Beta virt. eigenvalues -- -0.02893 0.02822 0.03329 0.03772 0.04216 Beta virt. eigenvalues -- 0.05234 0.05652 0.05746 0.06441 0.06866 Beta virt. eigenvalues -- 0.07974 0.08243 0.09974 0.10045 0.10603 Beta virt. eigenvalues -- 0.11265 0.11746 0.12089 0.12221 0.13043 Beta virt. eigenvalues -- 0.13290 0.13520 0.14122 0.14735 0.14851 Beta virt. eigenvalues -- 0.15182 0.15780 0.15943 0.16544 0.17260 Beta virt. eigenvalues -- 0.18120 0.18655 0.18981 0.19846 0.19981 Beta virt. eigenvalues -- 0.20735 0.21651 0.22127 0.22372 0.23079 Beta virt. eigenvalues -- 0.23452 0.23908 0.24527 0.24629 0.25865 Beta virt. eigenvalues -- 0.26227 0.26417 0.26513 0.27167 0.27601 Beta virt. eigenvalues -- 0.27778 0.28553 0.29419 0.29799 0.30135 Beta virt. eigenvalues -- 0.30693 0.31062 0.31932 0.32590 0.33111 Beta virt. eigenvalues -- 0.33436 0.33961 0.34506 0.34871 0.35587 Beta virt. eigenvalues -- 0.35877 0.36417 0.37379 0.37663 0.37958 Beta virt. eigenvalues -- 0.38094 0.38645 0.39323 0.39651 0.39877 Beta virt. eigenvalues -- 0.40138 0.40791 0.41241 0.41497 0.42119 Beta virt. eigenvalues -- 0.42616 0.43142 0.43542 0.43831 0.44352 Beta virt. eigenvalues -- 0.44676 0.44789 0.45493 0.46008 0.46279 Beta virt. eigenvalues -- 0.46691 0.47306 0.47592 0.48316 0.49594 Beta virt. eigenvalues -- 0.50104 0.50699 0.51513 0.51919 0.52539 Beta virt. eigenvalues -- 0.53334 0.53567 0.53693 0.54645 0.55366 Beta virt. eigenvalues -- 0.56004 0.56411 0.56569 0.57197 0.57693 Beta virt. eigenvalues -- 0.58170 0.58932 0.59949 0.60920 0.61416 Beta virt. eigenvalues -- 0.61723 0.62238 0.63370 0.63639 0.64721 Beta virt. eigenvalues -- 0.65553 0.66022 0.67894 0.67936 0.68205 Beta virt. eigenvalues -- 0.69505 0.70316 0.70847 0.71410 0.72694 Beta virt. eigenvalues -- 0.73729 0.74180 0.75208 0.75586 0.76280 Beta virt. eigenvalues -- 0.76854 0.77772 0.78318 0.78745 0.79613 Beta virt. eigenvalues -- 0.79826 0.80502 0.81140 0.81810 0.82293 Beta virt. eigenvalues -- 0.82974 0.83721 0.83819 0.84839 0.85159 Beta virt. eigenvalues -- 0.85592 0.86686 0.87400 0.87853 0.88027 Beta virt. eigenvalues -- 0.88817 0.89391 0.90224 0.90907 0.91540 Beta virt. eigenvalues -- 0.92370 0.92888 0.93221 0.93798 0.94700 Beta virt. eigenvalues -- 0.95483 0.96086 0.96310 0.96825 0.98012 Beta virt. eigenvalues -- 0.98398 0.98979 0.99351 0.99708 1.00681 Beta virt. eigenvalues -- 1.01232 1.01590 1.02162 1.02303 1.03565 Beta virt. eigenvalues -- 1.04477 1.04794 1.05909 1.06368 1.06922 Beta virt. eigenvalues -- 1.07245 1.08305 1.09619 1.09982 1.11047 Beta virt. eigenvalues -- 1.11433 1.12512 1.13213 1.14654 1.14775 Beta virt. eigenvalues -- 1.15682 1.15706 1.16365 1.17220 1.17568 Beta virt. eigenvalues -- 1.18264 1.19086 1.19932 1.20832 1.21233 Beta virt. eigenvalues -- 1.21949 1.22781 1.23700 1.24315 1.24815 Beta virt. eigenvalues -- 1.26079 1.26579 1.27457 1.28116 1.28977 Beta virt. eigenvalues -- 1.29734 1.30178 1.31426 1.32319 1.33469 Beta virt. eigenvalues -- 1.34402 1.35760 1.36530 1.36851 1.37715 Beta virt. eigenvalues -- 1.38208 1.39190 1.39663 1.42141 1.42504 Beta virt. eigenvalues -- 1.42801 1.43306 1.45200 1.45951 1.46041 Beta virt. eigenvalues -- 1.47129 1.47632 1.48863 1.50162 1.50657 Beta virt. eigenvalues -- 1.51784 1.51909 1.52656 1.53365 1.53872 Beta virt. eigenvalues -- 1.54910 1.55350 1.55701 1.56613 1.57017 Beta virt. eigenvalues -- 1.57313 1.58125 1.58697 1.59422 1.60067 Beta virt. eigenvalues -- 1.61320 1.61499 1.62152 1.62711 1.63309 Beta virt. eigenvalues -- 1.63448 1.64803 1.65248 1.66111 1.66750 Beta virt. eigenvalues -- 1.68050 1.68361 1.69116 1.70807 1.71418 Beta virt. eigenvalues -- 1.72251 1.72542 1.74608 1.75472 1.76088 Beta virt. eigenvalues -- 1.76542 1.77632 1.79353 1.79952 1.80882 Beta virt. eigenvalues -- 1.81386 1.82918 1.83301 1.84486 1.84915 Beta virt. eigenvalues -- 1.85663 1.86623 1.87376 1.88255 1.88855 Beta virt. eigenvalues -- 1.89771 1.90798 1.91439 1.92682 1.93387 Beta virt. eigenvalues -- 1.94754 1.95666 1.96719 1.97058 1.99082 Beta virt. eigenvalues -- 2.00262 2.01910 2.02942 2.03497 2.04900 Beta virt. eigenvalues -- 2.05802 2.07055 2.08183 2.09971 2.10364 Beta virt. eigenvalues -- 2.11223 2.12160 2.13123 2.14061 2.15227 Beta virt. eigenvalues -- 2.15919 2.16959 2.17628 2.17889 2.18491 Beta virt. eigenvalues -- 2.19295 2.19996 2.22299 2.23201 2.24105 Beta virt. eigenvalues -- 2.24605 2.26272 2.26895 2.28408 2.29390 Beta virt. eigenvalues -- 2.30641 2.31697 2.32889 2.32926 2.34988 Beta virt. eigenvalues -- 2.35410 2.36538 2.38929 2.40696 2.40795 Beta virt. eigenvalues -- 2.43892 2.44621 2.46081 2.47084 2.49155 Beta virt. eigenvalues -- 2.49742 2.50894 2.51976 2.53173 2.55864 Beta virt. eigenvalues -- 2.56949 2.57406 2.59605 2.62180 2.62816 Beta virt. eigenvalues -- 2.65432 2.65652 2.66627 2.70953 2.71921 Beta virt. eigenvalues -- 2.74001 2.74909 2.77129 2.79349 2.80572 Beta virt. eigenvalues -- 2.81634 2.83768 2.84346 2.89671 2.89827 Beta virt. eigenvalues -- 2.91536 2.91799 2.94795 2.96065 2.99912 Beta virt. eigenvalues -- 3.02018 3.03292 3.04548 3.05789 3.08519 Beta virt. eigenvalues -- 3.10369 3.12730 3.13957 3.17017 3.19937 Beta virt. eigenvalues -- 3.20460 3.22026 3.22332 3.24509 3.27640 Beta virt. eigenvalues -- 3.27966 3.28969 3.30412 3.31649 3.34835 Beta virt. eigenvalues -- 3.35209 3.37841 3.39748 3.40010 3.41589 Beta virt. eigenvalues -- 3.43245 3.44508 3.45845 3.46031 3.47197 Beta virt. eigenvalues -- 3.48484 3.49166 3.51555 3.52217 3.53919 Beta virt. eigenvalues -- 3.54873 3.54984 3.57045 3.58055 3.60276 Beta virt. eigenvalues -- 3.61438 3.62624 3.63958 3.64956 3.65636 Beta virt. eigenvalues -- 3.68281 3.69272 3.70267 3.71260 3.72107 Beta virt. eigenvalues -- 3.73500 3.74521 3.76631 3.77330 3.78763 Beta virt. eigenvalues -- 3.80195 3.80600 3.81634 3.82344 3.83582 Beta virt. eigenvalues -- 3.84543 3.86616 3.88761 3.90788 3.91504 Beta virt. eigenvalues -- 3.92651 3.94739 3.96768 3.97540 4.00157 Beta virt. eigenvalues -- 4.01415 4.02788 4.04380 4.04853 4.06878 Beta virt. eigenvalues -- 4.07793 4.08889 4.10661 4.11800 4.12579 Beta virt. eigenvalues -- 4.13029 4.14174 4.16135 4.16663 4.17248 Beta virt. eigenvalues -- 4.18101 4.19917 4.21122 4.22198 4.25980 Beta virt. eigenvalues -- 4.26437 4.28273 4.30455 4.31733 4.33285 Beta virt. eigenvalues -- 4.35962 4.38100 4.38564 4.39380 4.41721 Beta virt. eigenvalues -- 4.42285 4.43584 4.45394 4.46462 4.47994 Beta virt. eigenvalues -- 4.50872 4.52093 4.53356 4.54310 4.57167 Beta virt. eigenvalues -- 4.58862 4.60422 4.60953 4.61905 4.63753 Beta virt. eigenvalues -- 4.65158 4.65524 4.65852 4.68856 4.70528 Beta virt. eigenvalues -- 4.70979 4.73001 4.74286 4.76835 4.79759 Beta virt. eigenvalues -- 4.80639 4.82535 4.82609 4.83626 4.85200 Beta virt. eigenvalues -- 4.86728 4.88031 4.91376 4.93624 4.95163 Beta virt. eigenvalues -- 4.96964 4.99957 5.01104 5.02622 5.04461 Beta virt. eigenvalues -- 5.04680 5.06687 5.07922 5.09661 5.09787 Beta virt. eigenvalues -- 5.11988 5.14577 5.15568 5.17433 5.18506 Beta virt. eigenvalues -- 5.20179 5.21453 5.22923 5.23594 5.25139 Beta virt. eigenvalues -- 5.26457 5.28996 5.29864 5.32173 5.34239 Beta virt. eigenvalues -- 5.37094 5.40282 5.42075 5.43253 5.44937 Beta virt. eigenvalues -- 5.47600 5.50426 5.51855 5.52930 5.56767 Beta virt. eigenvalues -- 5.60775 5.62128 5.64661 5.67108 5.68779 Beta virt. eigenvalues -- 5.71478 5.76962 5.81313 5.85244 5.88250 Beta virt. eigenvalues -- 5.90782 5.92717 5.95523 5.95936 5.97442 Beta virt. eigenvalues -- 5.98535 5.99955 6.03033 6.05503 6.07097 Beta virt. eigenvalues -- 6.15152 6.19194 6.22427 6.26648 6.27755 Beta virt. eigenvalues -- 6.29475 6.32690 6.33571 6.35151 6.44551 Beta virt. eigenvalues -- 6.45887 6.49032 6.49935 6.50429 6.54084 Beta virt. eigenvalues -- 6.54860 6.55848 6.57739 6.59293 6.62756 Beta virt. eigenvalues -- 6.66773 6.68809 6.70432 6.72432 6.74250 Beta virt. eigenvalues -- 6.81669 6.82779 6.83919 6.86128 6.91109 Beta virt. eigenvalues -- 6.94243 6.95368 6.97432 7.01135 7.03115 Beta virt. eigenvalues -- 7.05005 7.06322 7.10715 7.13715 7.19405 Beta virt. eigenvalues -- 7.22248 7.24463 7.27445 7.29644 7.32510 Beta virt. eigenvalues -- 7.37894 7.41394 7.49997 7.51789 7.67379 Beta virt. eigenvalues -- 7.75155 7.83721 7.83957 7.99825 8.27459 Beta virt. eigenvalues -- 8.35048 8.39990 13.55607 15.09566 15.50188 Beta virt. eigenvalues -- 15.70267 17.39060 17.60666 18.13897 18.38423 Beta virt. eigenvalues -- 18.78284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.388332 0.353837 -0.015593 -0.040666 0.013785 0.017540 2 C 0.353837 6.090115 0.343050 0.451126 -0.163031 -0.104131 3 H -0.015593 0.343050 0.388689 0.015340 0.010741 -0.011274 4 H -0.040666 0.451126 0.015340 0.440335 -0.044007 -0.036408 5 C 0.013785 -0.163031 0.010741 -0.044007 6.098402 0.294501 6 H 0.017540 -0.104131 -0.011274 -0.036408 0.294501 0.544780 7 C -0.030273 0.006044 -0.034156 -0.000668 -0.438800 -0.018679 8 H 0.004887 0.020789 -0.003920 -0.004231 -0.083836 -0.013500 9 C 0.016025 -0.046811 -0.001139 -0.004825 0.198438 -0.003603 10 H 0.004562 -0.010163 -0.002615 -0.001368 -0.069502 -0.005546 11 H 0.002997 -0.007354 0.000580 -0.001494 0.043627 -0.016054 12 C -0.001538 0.003316 0.000687 0.000049 -0.032665 0.009914 13 H 0.000350 0.000592 0.000031 0.000125 0.006273 0.000620 14 H 0.000058 0.000756 -0.000108 0.000084 0.003040 0.000376 15 H -0.000452 -0.000472 0.000163 -0.000093 -0.003353 0.000705 16 O -0.007021 0.028247 0.013168 0.030976 -0.154643 -0.098149 17 O -0.001368 -0.012341 -0.004023 -0.004667 -0.094896 0.045271 18 O 0.014734 0.003498 0.004517 0.002628 -0.002625 -0.001069 19 O -0.002597 0.003285 -0.023953 0.000177 0.043642 0.003992 20 H 0.000549 -0.001183 0.003978 -0.000522 0.000027 -0.000978 7 8 9 10 11 12 1 H -0.030273 0.004887 0.016025 0.004562 0.002997 -0.001538 2 C 0.006044 0.020789 -0.046811 -0.010163 -0.007354 0.003316 3 H -0.034156 -0.003920 -0.001139 -0.002615 0.000580 0.000687 4 H -0.000668 -0.004231 -0.004825 -0.001368 -0.001494 0.000049 5 C -0.438800 -0.083836 0.198438 -0.069502 0.043627 -0.032665 6 H -0.018679 -0.013500 -0.003603 -0.005546 -0.016054 0.009914 7 C 6.156912 0.216656 -0.397921 0.012195 -0.113098 0.106027 8 H 0.216656 0.644090 0.000354 0.000414 0.023505 -0.022137 9 C -0.397921 0.000354 5.937991 0.399534 0.491605 -0.100126 10 H 0.012195 0.000414 0.399534 0.481878 -0.025762 -0.037365 11 H -0.113098 0.023505 0.491605 -0.025762 0.419685 -0.054365 12 C 0.106027 -0.022137 -0.100126 -0.037365 -0.054365 5.953184 13 H -0.001433 -0.023277 0.010044 0.000868 -0.004585 0.370048 14 H -0.000922 -0.001885 0.006845 -0.005657 -0.000340 0.361886 15 H -0.001378 -0.004362 -0.048897 -0.000698 -0.007733 0.462349 16 O 0.112427 0.003270 -0.011065 0.009802 0.000057 -0.001385 17 O 0.101170 -0.067534 -0.016353 -0.001486 -0.008368 0.008508 18 O -0.106411 -0.085265 0.059913 0.010458 -0.001406 -0.010617 19 O -0.124133 0.002555 0.009265 -0.001428 -0.001878 -0.002358 20 H 0.001028 0.016274 -0.004280 -0.001136 0.000619 -0.001337 13 14 15 16 17 18 1 H 0.000350 0.000058 -0.000452 -0.007021 -0.001368 0.014734 2 C 0.000592 0.000756 -0.000472 0.028247 -0.012341 0.003498 3 H 0.000031 -0.000108 0.000163 0.013168 -0.004023 0.004517 4 H 0.000125 0.000084 -0.000093 0.030976 -0.004667 0.002628 5 C 0.006273 0.003040 -0.003353 -0.154643 -0.094896 -0.002625 6 H 0.000620 0.000376 0.000705 -0.098149 0.045271 -0.001069 7 C -0.001433 -0.000922 -0.001378 0.112427 0.101170 -0.106411 8 H -0.023277 -0.001885 -0.004362 0.003270 -0.067534 -0.085265 9 C 0.010044 0.006845 -0.048897 -0.011065 -0.016353 0.059913 10 H 0.000868 -0.005657 -0.000698 0.009802 -0.001486 0.010458 11 H -0.004585 -0.000340 -0.007733 0.000057 -0.008368 -0.001406 12 C 0.370048 0.361886 0.462349 -0.001385 0.008508 -0.010617 13 H 0.379517 0.009942 -0.001808 0.000538 -0.000274 -0.006154 14 H 0.009942 0.338904 -0.007150 0.000131 0.000020 -0.008543 15 H -0.001808 -0.007150 0.377809 -0.000343 0.000759 0.003138 16 O 0.000538 0.000131 -0.000343 8.648766 -0.302387 0.005666 17 O -0.000274 0.000020 0.000759 -0.302387 8.750898 0.002375 18 O -0.006154 -0.008543 0.003138 0.005666 0.002375 8.819233 19 O -0.000242 0.000258 0.000165 -0.001041 -0.002106 -0.212972 20 H -0.000030 -0.000447 -0.000050 0.000109 -0.002078 0.019808 19 20 1 H -0.002597 0.000549 2 C 0.003285 -0.001183 3 H -0.023953 0.003978 4 H 0.000177 -0.000522 5 C 0.043642 0.000027 6 H 0.003992 -0.000978 7 C -0.124133 0.001028 8 H 0.002555 0.016274 9 C 0.009265 -0.004280 10 H -0.001428 -0.001136 11 H -0.001878 0.000619 12 C -0.002358 -0.001337 13 H -0.000242 -0.000030 14 H 0.000258 -0.000447 15 H 0.000165 -0.000050 16 O -0.001041 0.000109 17 O -0.002106 -0.002078 18 O -0.212972 0.019808 19 O 8.452777 0.123893 20 H 0.123893 0.724088 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001743 -0.002742 0.005165 -0.002120 0.002626 0.001199 2 C -0.002742 0.007874 0.000043 0.002250 -0.002100 -0.003477 3 H 0.005165 0.000043 -0.004622 -0.003525 0.001224 0.000464 4 H -0.002120 0.002250 -0.003525 0.008782 -0.007486 -0.002577 5 C 0.002626 -0.002100 0.001224 -0.007486 -0.025297 0.001856 6 H 0.001199 -0.003477 0.000464 -0.002577 0.001856 0.017281 7 C -0.005673 -0.004474 -0.000327 0.003973 0.027143 -0.006778 8 H 0.000490 0.003832 0.000916 -0.000633 -0.001677 0.004130 9 C 0.002145 -0.000596 -0.000566 -0.001030 -0.014386 -0.000629 10 H 0.000351 -0.000129 0.000123 -0.000479 0.002422 0.001428 11 H 0.000233 -0.000140 -0.000021 -0.000260 -0.000273 -0.000022 12 C -0.000109 -0.000149 0.000090 0.000008 0.000896 -0.000237 13 H -0.000052 -0.000053 -0.000001 0.000021 0.000325 0.000042 14 H -0.000032 -0.000162 0.000028 -0.000038 0.000211 0.000120 15 H -0.000020 -0.000070 0.000008 0.000005 -0.000054 -0.000028 16 O -0.000032 0.007123 -0.000598 0.005258 -0.013548 -0.009623 17 O 0.000179 -0.002798 -0.000116 -0.000683 0.014051 -0.000275 18 O -0.000267 -0.000821 0.001385 -0.000467 0.004877 0.000559 19 O -0.000051 0.000493 -0.000412 0.000294 -0.004508 -0.000349 20 H 0.000113 0.000438 -0.000075 -0.000023 -0.001197 -0.000068 7 8 9 10 11 12 1 H -0.005673 0.000490 0.002145 0.000351 0.000233 -0.000109 2 C -0.004474 0.003832 -0.000596 -0.000129 -0.000140 -0.000149 3 H -0.000327 0.000916 -0.000566 0.000123 -0.000021 0.000090 4 H 0.003973 -0.000633 -0.001030 -0.000479 -0.000260 0.000008 5 C 0.027143 -0.001677 -0.014386 0.002422 -0.000273 0.000896 6 H -0.006778 0.004130 -0.000629 0.001428 -0.000022 -0.000237 7 C 0.023146 -0.036254 0.031751 -0.010136 0.002998 0.000000 8 H -0.036254 0.027580 0.002050 0.002323 0.000831 -0.002953 9 C 0.031751 0.002050 -0.026880 0.005488 -0.004945 0.001301 10 H -0.010136 0.002323 0.005488 -0.000317 0.001199 -0.000979 11 H 0.002998 0.000831 -0.004945 0.001199 -0.000272 0.000625 12 C 0.000000 -0.002953 0.001301 -0.000979 0.000625 0.001492 13 H -0.000677 0.000276 0.000620 -0.000171 -0.000067 0.000018 14 H -0.000986 -0.000632 0.000801 -0.000250 -0.000133 0.000681 15 H 0.000651 -0.000618 -0.000056 -0.000352 -0.000025 -0.000156 16 O -0.017530 0.013889 0.003337 0.000004 -0.000402 -0.000360 17 O 0.012425 -0.015514 0.000410 -0.000213 0.000764 -0.000088 18 O -0.008847 -0.000681 0.003340 -0.000112 0.000096 0.000557 19 O 0.007367 -0.002974 -0.000912 -0.000054 -0.000083 0.000179 20 H -0.001119 0.001398 -0.000206 0.000029 0.000045 -0.000036 13 14 15 16 17 18 1 H -0.000052 -0.000032 -0.000020 -0.000032 0.000179 -0.000267 2 C -0.000053 -0.000162 -0.000070 0.007123 -0.002798 -0.000821 3 H -0.000001 0.000028 0.000008 -0.000598 -0.000116 0.001385 4 H 0.000021 -0.000038 0.000005 0.005258 -0.000683 -0.000467 5 C 0.000325 0.000211 -0.000054 -0.013548 0.014051 0.004877 6 H 0.000042 0.000120 -0.000028 -0.009623 -0.000275 0.000559 7 C -0.000677 -0.000986 0.000651 -0.017530 0.012425 -0.008847 8 H 0.000276 -0.000632 -0.000618 0.013889 -0.015514 -0.000681 9 C 0.000620 0.000801 -0.000056 0.003337 0.000410 0.003340 10 H -0.000171 -0.000250 -0.000352 0.000004 -0.000213 -0.000112 11 H -0.000067 -0.000133 -0.000025 -0.000402 0.000764 0.000096 12 C 0.000018 0.000681 -0.000156 -0.000360 -0.000088 0.000557 13 H -0.000295 0.000045 -0.000162 -0.000203 0.000138 -0.000012 14 H 0.000045 -0.000143 0.000338 -0.000023 -0.000014 0.000033 15 H -0.000162 0.000338 0.000631 -0.000016 0.000015 0.000071 16 O -0.000203 -0.000023 -0.000016 0.478713 -0.168506 -0.001376 17 O 0.000138 -0.000014 0.000015 -0.168506 0.852254 0.000247 18 O -0.000012 0.000033 0.000071 -0.001376 0.000247 0.003097 19 O 0.000058 0.000027 0.000003 -0.001132 0.001657 0.000520 20 H -0.000036 -0.000006 -0.000015 0.001574 -0.000708 -0.000099 19 20 1 H -0.000051 0.000113 2 C 0.000493 0.000438 3 H -0.000412 -0.000075 4 H 0.000294 -0.000023 5 C -0.004508 -0.001197 6 H -0.000349 -0.000068 7 C 0.007367 -0.001119 8 H -0.002974 0.001398 9 C -0.000912 -0.000206 10 H -0.000054 0.000029 11 H -0.000083 0.000045 12 C 0.000179 -0.000036 13 H 0.000058 -0.000036 14 H 0.000027 -0.000006 15 H 0.000003 -0.000015 16 O -0.001132 0.001574 17 O 0.001657 -0.000708 18 O 0.000520 -0.000099 19 O 0.001128 -0.000519 20 H -0.000519 0.000931 Mulliken charges and spin densities: 1 2 1 H 0.281852 -0.000341 2 C -0.959170 0.004345 3 H 0.315837 -0.000817 4 H 0.198108 0.001269 5 C 0.374885 -0.014897 6 H 0.391690 0.003017 7 C 0.555413 0.016655 8 H 0.377152 -0.004221 9 C -0.494992 0.001036 10 H 0.243014 0.000176 11 H 0.259764 0.000149 12 C -1.012077 0.000780 13 H 0.258855 -0.000187 14 H 0.302750 -0.000136 15 H 0.231702 0.000150 16 O -0.277121 0.296549 17 O -0.391120 0.693224 18 O -0.510907 0.002100 19 O -0.267302 0.000731 20 H 0.121669 0.000421 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.163374 0.004456 5 C 0.766575 -0.011880 7 C 0.932565 0.012434 9 C 0.007785 0.001361 12 C -0.218770 0.000606 16 O -0.277121 0.296549 17 O -0.391120 0.693224 18 O -0.510907 0.002100 19 O -0.145633 0.001151 APT charges: 1 1 H 0.016378 2 C -0.007959 3 H 0.033522 4 H 0.003947 5 C 0.360682 6 H -0.026591 7 C 0.369035 8 H -0.032222 9 C 0.076374 10 H -0.016998 11 H -0.021626 12 C 0.056145 13 H -0.015591 14 H 0.004079 15 H -0.020968 16 O -0.285275 17 O -0.132955 18 O -0.313390 19 O -0.283445 20 H 0.236858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.045888 5 C 0.334091 7 C 0.336814 9 C 0.037750 12 C 0.023665 16 O -0.285275 17 O -0.132955 18 O -0.313390 19 O -0.046588 Electronic spatial extent (au): = 1338.7917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4732 Y= -0.6243 Z= 0.8658 Tot= 2.6937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.8474 YY= -53.8731 ZZ= -52.4842 XY= 1.3367 XZ= 5.1371 YZ= -5.8611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7792 YY= 1.1952 ZZ= 2.5840 XY= 1.3367 XZ= 5.1371 YZ= -5.8611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8570 YYY= 11.1027 ZZZ= -6.7773 XYY= 0.9105 XXY= 2.3002 XXZ= 7.8906 XZZ= -0.4469 YZZ= 11.3991 YYZ= -10.2804 XYZ= -1.4675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.8665 YYYY= -367.9855 ZZZZ= -343.8798 XXXY= -0.6654 XXXZ= 2.6240 YYYX= -15.6612 YYYZ= -28.4299 ZZZX= -1.8890 ZZZY= -13.8204 XXYY= -222.0594 XXZZ= -224.2264 YYZZ= -109.9384 XXYZ= -9.1497 YYXZ= 3.4266 ZZXY= -0.4018 N-N= 5.089812785835D+02 E-N=-2.184934558306D+03 KE= 4.950156188799D+02 Exact polarizability: 88.069 2.269 78.714 -1.874 0.621 82.675 Approx polarizability: 85.408 2.712 86.496 -4.026 1.902 90.641 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00038 -1.69974 -0.60651 -0.56697 2 C(13) -0.00044 -0.49216 -0.17562 -0.16417 3 H(1) -0.00016 -0.69720 -0.24878 -0.23256 4 H(1) -0.00009 -0.38439 -0.13716 -0.12822 5 C(13) -0.01088 -12.23037 -4.36410 -4.07961 6 H(1) 0.00438 19.58348 6.98787 6.53235 7 C(13) 0.00258 2.90445 1.03638 0.96882 8 H(1) -0.00026 -1.16092 -0.41424 -0.38724 9 C(13) -0.00080 -0.89643 -0.31987 -0.29902 10 H(1) 0.00011 0.48884 0.17443 0.16306 11 H(1) -0.00001 -0.03879 -0.01384 -0.01294 12 C(13) 0.00040 0.44417 0.15849 0.14816 13 H(1) -0.00001 -0.02541 -0.00907 -0.00848 14 H(1) -0.00001 -0.03962 -0.01414 -0.01321 15 H(1) 0.00007 0.30421 0.10855 0.10147 16 O(17) 0.04062 -24.62492 -8.78678 -8.21399 17 O(17) 0.03940 -23.88193 -8.52167 -7.96615 18 O(17) 0.00060 -0.36598 -0.13059 -0.12208 19 O(17) 0.00290 -1.75660 -0.62680 -0.58594 20 H(1) 0.00020 0.89287 0.31860 0.29783 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001081 -0.002194 0.003275 2 Atom -0.003664 -0.003158 0.006822 3 Atom -0.003572 -0.000745 0.004317 4 Atom -0.004469 -0.004401 0.008870 5 Atom 0.007320 -0.012520 0.005200 6 Atom -0.000214 -0.005015 0.005229 7 Atom 0.016508 -0.017024 0.000516 8 Atom 0.016095 -0.009271 -0.006824 9 Atom 0.003648 -0.001828 -0.001820 10 Atom 0.001753 -0.001616 -0.000138 11 Atom 0.003248 -0.001526 -0.001722 12 Atom 0.002955 -0.001499 -0.001455 13 Atom 0.002474 -0.001328 -0.001145 14 Atom 0.001729 -0.000786 -0.000943 15 Atom 0.001382 -0.000699 -0.000684 16 Atom -0.218001 0.543375 -0.325374 17 Atom -0.345690 0.931064 -0.585373 18 Atom 0.003171 -0.009348 0.006177 19 Atom 0.004797 0.002532 -0.007330 20 Atom -0.000348 0.002468 -0.002120 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000423 -0.002814 0.000740 2 Atom -0.001962 -0.005101 0.003762 3 Atom -0.001648 -0.002324 0.005332 4 Atom -0.000017 0.000036 0.000920 5 Atom 0.001379 -0.013063 0.001512 6 Atom 0.007986 -0.011557 -0.007476 7 Atom -0.008292 0.014647 -0.004291 8 Atom -0.005289 -0.000877 0.001352 9 Atom 0.001062 -0.001963 0.000066 10 Atom 0.000095 -0.002282 -0.000169 11 Atom 0.001970 -0.001971 -0.000734 12 Atom -0.000275 -0.000221 -0.000009 13 Atom 0.000026 0.000360 0.000041 14 Atom -0.000625 -0.000380 0.000105 15 Atom 0.000206 -0.000386 -0.000059 16 Atom -0.914321 0.528133 -0.877219 17 Atom -1.629126 1.004354 -1.492881 18 Atom -0.004355 0.010081 -0.001681 19 Atom -0.009014 0.000616 0.000613 20 Atom -0.003660 0.000493 -0.000661 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.322 -0.472 -0.441 0.8755 0.2825 0.3920 1 H(1) Bbb -0.0023 -1.218 -0.434 -0.406 -0.2040 0.9515 -0.2301 Bcc 0.0048 2.539 0.906 0.847 -0.4380 0.1215 0.8907 Baa -0.0058 -0.784 -0.280 -0.262 0.9197 0.2617 0.2926 2 C(13) Bbb -0.0044 -0.588 -0.210 -0.196 -0.1423 0.9170 -0.3727 Bcc 0.0102 1.372 0.490 0.458 -0.3659 0.3011 0.8806 Baa -0.0043 -2.318 -0.827 -0.773 0.8185 0.5607 -0.1256 3 H(1) Bbb -0.0040 -2.146 -0.766 -0.716 -0.5257 0.6426 -0.5574 Bcc 0.0084 4.464 1.593 1.489 -0.2318 0.5222 0.8207 Baa -0.0045 -2.394 -0.854 -0.798 0.7489 0.6610 -0.0475 4 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 -0.6627 0.7472 -0.0498 Bcc 0.0089 4.767 1.701 1.590 0.0026 0.0688 0.9976 Baa -0.0132 -1.769 -0.631 -0.590 -0.2081 0.9516 -0.2262 5 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.6452 0.3074 0.6995 Bcc 0.0194 2.599 0.927 0.867 0.7351 -0.0003 -0.6779 Baa -0.0111 -5.928 -2.115 -1.977 -0.6936 0.6999 -0.1704 6 H(1) Bbb -0.0081 -4.331 -1.545 -1.445 0.4209 0.5858 0.6926 Bcc 0.0192 10.259 3.661 3.422 -0.5845 -0.4087 0.7009 Baa -0.0190 -2.552 -0.911 -0.851 0.2021 0.9773 0.0632 7 C(13) Bbb -0.0082 -1.094 -0.390 -0.365 -0.4984 0.0471 0.8657 Bcc 0.0272 3.645 1.301 1.216 0.8431 -0.2064 0.4966 Baa -0.0107 -5.698 -2.033 -1.901 0.1763 0.9407 -0.2897 8 H(1) Bbb -0.0065 -3.483 -1.243 -1.162 0.1015 0.2754 0.9560 Bcc 0.0172 9.181 3.276 3.062 0.9791 -0.1980 -0.0469 Baa -0.0027 -0.358 -0.128 -0.119 0.3329 -0.4853 0.8085 9 C(13) Bbb -0.0018 -0.237 -0.085 -0.079 0.0160 0.8602 0.5098 Bcc 0.0044 0.595 0.212 0.199 0.9428 0.1568 -0.2941 Baa -0.0017 -0.924 -0.330 -0.308 0.4168 0.6223 0.6626 10 H(1) Bbb -0.0016 -0.828 -0.295 -0.276 -0.3692 0.7820 -0.5022 Bcc 0.0033 1.752 0.625 0.584 0.8306 0.0353 -0.5557 Baa -0.0024 -1.291 -0.461 -0.431 0.2511 0.2206 0.9425 11 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 -0.3728 0.9206 -0.1161 Bcc 0.0047 2.481 0.885 0.828 0.8933 0.3222 -0.3134 Baa -0.0015 -0.205 -0.073 -0.068 0.0748 0.9304 0.3589 12 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 0.0241 -0.3615 0.9321 Bcc 0.0030 0.400 0.143 0.133 0.9969 -0.0610 -0.0495 Baa -0.0013 -0.714 -0.255 -0.238 0.0158 0.9716 -0.2363 13 H(1) Bbb -0.0012 -0.625 -0.223 -0.209 -0.0971 0.2367 0.9667 Bcc 0.0025 1.339 0.478 0.447 0.9952 0.0077 0.0981 Baa -0.0010 -0.534 -0.190 -0.178 0.0792 -0.2425 0.9669 14 H(1) Bbb -0.0009 -0.496 -0.177 -0.165 0.2525 0.9432 0.2159 Bcc 0.0019 1.030 0.367 0.343 0.9643 -0.2271 -0.1359 Baa -0.0008 -0.408 -0.145 -0.136 0.1190 0.4344 0.8928 15 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.1645 0.8954 -0.4137 Bcc 0.0015 0.786 0.280 0.262 0.9792 0.0976 -0.1780 Baa -0.8813 63.773 22.756 21.272 0.3192 0.6369 0.7017 16 O(17) Bbb -0.7947 57.505 20.519 19.182 0.8131 0.1963 -0.5481 Bcc 1.6761 -121.278 -43.275 -40.454 -0.4868 0.7455 -0.4552 Baa -1.5018 108.668 38.776 36.248 -0.0622 0.4914 0.8687 17 O(17) Bbb -1.4547 105.258 37.559 35.110 0.8630 0.4638 -0.2006 Bcc 2.9564 -213.926 -76.334 -71.358 -0.5014 0.7372 -0.4529 Baa -0.0109 0.789 0.282 0.263 0.3789 0.9157 -0.1335 18 O(17) Bbb -0.0046 0.336 0.120 0.112 -0.6518 0.3665 0.6639 Bcc 0.0156 -1.125 -0.402 -0.375 0.6569 -0.1646 0.7358 Baa -0.0077 0.555 0.198 0.185 -0.2403 -0.2685 0.9329 19 O(17) Bbb -0.0051 0.368 0.131 0.123 0.6163 0.7003 0.3603 Bcc 0.0127 -0.923 -0.329 -0.308 0.7500 -0.6615 0.0028 Baa -0.0029 -1.528 -0.545 -0.510 0.8262 0.5612 -0.0493 20 H(1) Bbb -0.0022 -1.180 -0.421 -0.394 -0.0235 0.1217 0.9923 Bcc 0.0051 2.708 0.966 0.903 -0.5628 0.8187 -0.1138 --------------------------------------------------------------------------------- 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 --- -7.6512 -3.9335 -0.0007 0.0009 0.0010 3.6480 Low frequencies --- 57.5348 77.4333 108.2453 Diagonal vibrational polarizability: 35.3935164 66.8699365 13.4482877 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 -- 57.5179 77.4177 108.2435 Red. masses -- 4.7455 2.2736 4.0621 Frc consts -- 0.0093 0.0080 0.0280 IR Inten -- 2.9415 0.3649 9.3420 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.38 -0.07 -0.09 -0.02 -0.04 0.07 -0.21 0.03 2 6 0.08 0.21 -0.08 -0.07 -0.01 -0.01 0.05 -0.16 0.02 3 1 0.18 0.19 -0.21 -0.07 -0.01 0.00 0.05 -0.15 0.11 4 1 0.04 0.18 -0.03 -0.08 0.00 0.03 0.06 -0.20 -0.04 5 6 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.02 -0.03 -0.03 6 1 -0.01 0.08 0.12 0.02 -0.01 -0.04 0.00 -0.04 -0.13 7 6 0.01 0.05 -0.02 0.01 -0.03 -0.06 0.01 0.05 0.04 8 1 0.06 0.14 -0.03 0.03 -0.02 -0.06 -0.03 0.15 0.03 9 6 0.05 -0.07 -0.13 0.03 -0.08 -0.08 0.00 0.05 0.01 10 1 0.05 -0.25 -0.10 0.17 -0.32 -0.02 -0.05 0.07 0.00 11 1 0.09 -0.04 -0.31 -0.03 -0.05 -0.35 0.00 0.05 0.04 12 6 0.03 -0.01 -0.07 -0.06 0.15 0.18 0.03 0.04 -0.06 13 1 0.04 0.20 -0.10 -0.18 0.50 0.11 0.07 -0.01 -0.05 14 1 -0.04 -0.06 0.14 -0.05 0.09 0.55 0.05 0.06 -0.12 15 1 0.07 -0.14 -0.19 -0.01 0.02 0.08 0.00 0.08 -0.07 16 8 0.00 -0.07 -0.09 0.02 0.03 0.03 0.00 0.03 -0.03 17 8 -0.03 -0.29 0.05 0.12 0.00 0.05 0.13 -0.14 0.07 18 8 -0.08 0.01 0.07 -0.03 -0.04 -0.06 0.04 0.04 0.17 19 8 -0.07 0.11 0.23 -0.03 -0.02 -0.04 -0.22 0.10 -0.20 20 1 0.00 0.14 0.21 -0.03 0.00 -0.03 -0.66 0.33 0.13 4 5 6 A A A Frequencies -- 117.8942 187.3769 203.2456 Red. masses -- 4.0843 1.6345 1.7786 Frc consts -- 0.0334 0.0338 0.0433 IR Inten -- 0.3584 9.5658 0.1317 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.22 0.06 -0.27 0.36 -0.17 -0.11 0.42 -0.12 2 6 0.06 0.09 0.05 -0.07 0.00 -0.02 0.03 0.07 -0.05 3 1 0.12 0.07 -0.07 0.32 -0.06 -0.10 0.35 0.01 -0.21 4 1 0.02 0.08 0.11 -0.31 -0.27 0.21 -0.14 -0.11 0.13 5 6 0.03 -0.03 0.12 -0.02 -0.01 -0.03 0.02 -0.03 0.00 6 1 -0.01 -0.02 0.22 -0.09 -0.01 -0.01 0.07 -0.03 0.03 7 6 0.06 -0.03 0.06 0.01 0.04 -0.06 -0.01 -0.08 0.02 8 1 0.13 0.02 0.06 0.00 0.08 -0.06 -0.03 -0.08 0.02 9 6 0.04 -0.08 -0.09 0.04 0.01 -0.02 -0.06 -0.01 0.02 10 1 0.01 -0.27 -0.06 0.09 0.02 -0.01 -0.07 0.04 0.01 11 1 0.02 -0.06 -0.28 0.08 0.02 -0.01 -0.15 -0.04 0.06 12 6 0.08 0.10 -0.07 -0.03 -0.09 0.07 0.01 0.12 -0.04 13 1 0.16 0.40 -0.12 -0.16 -0.25 0.08 -0.06 -0.18 0.00 14 1 0.04 0.05 0.20 -0.02 -0.07 -0.06 0.28 0.22 -0.29 15 1 0.06 -0.03 -0.31 0.01 -0.04 0.26 -0.14 0.42 0.13 16 8 0.06 -0.15 0.10 0.05 -0.09 0.05 0.00 0.04 -0.02 17 8 -0.22 0.14 -0.07 0.01 0.03 -0.02 0.08 0.03 -0.01 18 8 0.04 -0.04 0.08 0.02 0.04 0.00 -0.02 -0.09 0.04 19 8 -0.09 -0.02 -0.14 0.01 0.06 -0.01 -0.05 -0.07 0.04 20 1 -0.31 0.02 -0.01 -0.15 0.35 0.19 -0.04 -0.11 0.01 7 8 9 A A A Frequencies -- 213.1248 214.0846 259.9899 Red. masses -- 1.3312 1.5521 2.3586 Frc consts -- 0.0356 0.0419 0.0939 IR Inten -- 0.9353 76.5262 2.8348 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.33 -0.10 0.03 -0.04 0.02 0.12 0.01 0.02 2 6 0.03 -0.03 0.01 -0.03 0.07 -0.02 0.05 0.03 -0.07 3 1 0.42 -0.08 -0.05 -0.18 0.08 -0.04 -0.02 0.03 -0.14 4 1 -0.19 -0.31 0.17 0.05 0.19 -0.06 0.12 0.10 -0.13 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.05 -0.02 6 1 0.01 0.01 -0.04 0.04 0.01 0.02 -0.06 -0.04 0.03 7 6 -0.03 0.01 0.04 -0.02 -0.02 0.00 -0.03 -0.03 -0.01 8 1 -0.04 0.01 0.04 -0.03 0.01 0.00 -0.07 -0.11 0.00 9 6 -0.02 0.00 0.02 -0.03 -0.02 0.00 -0.07 0.10 0.11 10 1 -0.06 -0.02 0.02 -0.03 -0.03 0.00 -0.10 0.33 0.07 11 1 0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.12 0.06 0.33 12 6 -0.01 -0.04 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.02 13 1 0.16 0.31 -0.06 0.00 0.03 -0.02 0.21 0.33 -0.05 14 1 -0.24 -0.13 0.25 -0.04 -0.02 0.02 -0.28 -0.08 0.21 15 1 0.07 -0.31 -0.31 -0.02 -0.03 -0.05 0.04 -0.26 -0.34 16 8 -0.05 0.07 -0.03 -0.03 0.05 -0.02 0.08 -0.13 0.06 17 8 0.01 0.00 0.01 0.00 0.00 0.01 0.12 0.05 -0.05 18 8 0.02 0.02 0.02 0.04 -0.02 0.04 -0.07 -0.03 -0.06 19 8 0.05 -0.05 -0.03 0.10 -0.11 -0.02 -0.05 0.03 0.05 20 1 0.07 -0.12 -0.08 -0.32 0.71 0.51 -0.08 0.21 0.14 10 11 12 A A A Frequencies -- 276.4870 291.1291 397.2080 Red. masses -- 2.9737 2.6348 4.8891 Frc consts -- 0.1339 0.1316 0.4545 IR Inten -- 17.8055 1.1720 4.1915 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.01 0.00 0.40 0.05 0.22 -0.03 -0.12 -0.04 2 6 0.03 -0.10 0.10 0.26 -0.04 0.03 -0.03 -0.03 -0.02 3 1 0.24 -0.11 0.18 0.40 -0.06 0.02 0.00 -0.02 0.15 4 1 -0.09 -0.30 0.16 0.31 -0.18 -0.20 -0.04 -0.13 -0.09 5 6 0.04 0.03 0.03 -0.03 0.03 0.05 -0.07 0.15 -0.08 6 1 0.06 0.02 -0.03 -0.08 0.03 0.04 -0.24 0.15 -0.11 7 6 0.05 -0.05 -0.02 -0.04 0.04 0.01 -0.13 0.17 0.07 8 1 0.09 -0.20 0.00 0.06 0.02 0.02 -0.22 0.22 0.05 9 6 0.07 0.00 0.06 -0.07 -0.03 -0.11 0.08 -0.08 0.08 10 1 0.07 0.10 0.05 -0.06 -0.17 -0.08 0.06 -0.28 0.11 11 1 0.02 -0.01 0.14 -0.03 0.00 -0.24 0.19 -0.03 -0.14 12 6 0.13 0.07 0.00 -0.14 -0.04 -0.01 0.19 0.03 0.00 13 1 0.20 0.08 0.01 -0.29 -0.18 0.00 0.31 -0.02 0.02 14 1 0.19 0.08 0.00 -0.08 -0.01 -0.10 0.36 0.09 -0.09 15 1 0.07 0.12 -0.06 -0.11 0.04 0.18 0.03 0.20 -0.09 16 8 -0.03 0.07 -0.03 -0.01 -0.01 0.07 0.08 -0.11 0.02 17 8 -0.12 -0.04 0.03 0.03 0.04 0.05 0.07 0.00 -0.05 18 8 -0.11 -0.06 -0.21 -0.07 0.04 -0.07 -0.23 0.15 0.04 19 8 -0.03 0.04 0.04 0.03 -0.03 -0.02 0.02 -0.22 -0.03 20 1 -0.13 0.56 0.29 0.01 0.17 0.07 0.07 -0.01 0.03 13 14 15 A A A Frequencies -- 432.9099 490.1071 570.1799 Red. masses -- 3.8843 3.9874 4.6855 Frc consts -- 0.4289 0.5643 0.8975 IR Inten -- 2.2745 5.8574 6.4554 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.16 -0.10 -0.12 0.02 0.02 -0.03 -0.08 -0.23 2 6 -0.03 0.01 0.17 -0.03 0.03 0.12 0.00 -0.05 -0.18 3 1 -0.05 0.04 0.44 -0.12 0.04 0.09 0.01 -0.05 -0.13 4 1 -0.16 -0.06 0.37 -0.07 0.11 0.27 -0.02 -0.07 -0.17 5 6 0.18 0.14 0.02 0.01 -0.05 0.11 0.10 0.06 -0.15 6 1 0.21 0.14 0.03 0.02 -0.05 0.15 0.18 0.05 -0.25 7 6 0.04 0.02 0.03 -0.04 -0.04 0.19 -0.08 -0.06 0.03 8 1 0.09 0.04 0.03 -0.04 -0.19 0.21 -0.31 -0.13 0.01 9 6 -0.08 0.08 -0.05 -0.10 -0.16 0.08 -0.14 -0.18 0.13 10 1 -0.14 0.15 -0.07 -0.21 -0.51 0.12 -0.20 -0.33 0.14 11 1 -0.13 0.06 0.04 -0.03 -0.11 -0.25 -0.13 -0.16 -0.04 12 6 -0.18 0.00 -0.03 -0.03 -0.02 -0.02 -0.06 0.00 -0.03 13 1 -0.28 -0.02 -0.03 0.07 -0.04 -0.01 0.13 0.04 -0.02 14 1 -0.29 -0.03 -0.02 0.13 0.03 -0.07 0.13 0.05 -0.04 15 1 -0.07 -0.08 0.08 -0.16 0.12 -0.10 -0.25 0.14 -0.22 16 8 0.23 0.00 -0.10 -0.04 -0.06 -0.11 0.23 0.06 0.09 17 8 -0.03 -0.06 -0.08 0.13 -0.01 -0.16 -0.15 -0.01 0.16 18 8 -0.06 -0.03 0.02 0.02 0.10 -0.09 0.05 0.04 -0.01 19 8 -0.03 -0.11 0.00 0.06 0.17 -0.03 0.05 0.11 -0.02 20 1 -0.04 -0.04 0.04 0.05 0.22 -0.01 0.03 0.08 -0.02 16 17 18 A A A Frequencies -- 657.1145 773.6965 846.9004 Red. masses -- 2.9046 1.3852 2.3104 Frc consts -- 0.7390 0.4885 0.9763 IR Inten -- 5.2442 1.4905 0.7497 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.10 0.20 0.00 0.05 0.02 0.18 0.35 0.48 2 6 0.01 0.06 0.11 0.01 0.00 0.02 -0.02 0.00 0.15 3 1 0.22 0.07 0.52 -0.03 -0.01 -0.08 0.03 -0.05 -0.31 4 1 -0.01 -0.30 -0.20 0.02 0.07 0.07 0.14 0.20 0.02 5 6 -0.13 0.22 -0.03 0.02 -0.05 0.02 -0.07 -0.14 0.05 6 1 -0.13 0.23 0.17 0.05 -0.05 -0.01 0.07 -0.15 -0.19 7 6 -0.07 -0.06 -0.17 -0.01 -0.01 -0.03 -0.09 0.00 -0.15 8 1 -0.14 -0.09 -0.17 0.09 0.14 -0.03 -0.13 0.10 -0.16 9 6 -0.04 -0.09 0.03 0.00 -0.11 -0.05 -0.02 0.01 0.02 10 1 0.04 0.13 0.00 -0.12 0.46 -0.15 0.24 -0.07 0.06 11 1 -0.06 -0.12 0.20 0.03 -0.17 0.53 -0.05 0.02 -0.13 12 6 0.01 -0.01 0.01 0.00 -0.03 -0.01 0.01 0.00 0.04 13 1 0.09 0.09 0.00 -0.25 0.24 -0.07 0.29 -0.08 0.07 14 1 0.17 0.02 0.07 0.32 0.01 0.30 -0.03 0.01 -0.14 15 1 -0.11 0.09 -0.12 -0.11 0.16 0.04 -0.05 -0.01 -0.15 16 8 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.13 0.07 -0.06 17 8 0.03 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 8 0.12 -0.08 0.04 -0.05 0.08 0.03 -0.01 0.03 0.02 19 8 0.01 0.05 0.00 0.03 0.01 -0.02 0.00 0.00 0.00 20 1 -0.05 -0.06 -0.01 0.04 0.02 -0.02 0.02 -0.01 -0.02 19 20 21 A A A Frequencies -- 882.6634 954.9073 973.0202 Red. masses -- 2.4659 2.2120 1.9981 Frc consts -- 1.1319 1.1884 1.1146 IR Inten -- 7.6202 18.2218 16.2299 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.15 -0.30 0.02 0.10 0.07 -0.05 0.08 -0.03 2 6 0.10 0.04 0.05 -0.02 -0.03 0.00 0.06 0.00 0.08 3 1 -0.10 0.07 0.21 -0.03 -0.04 -0.18 -0.09 0.02 -0.06 4 1 -0.03 0.13 0.43 0.04 0.08 -0.02 0.05 0.23 0.31 5 6 0.19 -0.06 -0.07 -0.03 0.03 0.01 0.04 -0.02 -0.08 6 1 0.13 -0.05 0.11 -0.19 0.02 -0.18 -0.04 -0.03 -0.25 7 6 -0.04 0.01 -0.16 0.13 0.15 0.01 -0.12 0.09 0.01 8 1 -0.12 0.19 -0.20 0.28 0.13 0.02 -0.39 -0.11 0.00 9 6 -0.01 -0.02 0.05 0.05 -0.05 0.08 -0.04 0.05 -0.01 10 1 0.28 -0.06 0.08 0.16 -0.04 0.09 -0.36 -0.08 -0.03 11 1 -0.07 -0.02 -0.07 0.27 -0.01 0.10 0.28 0.12 -0.08 12 6 -0.05 0.00 0.03 -0.16 -0.04 -0.02 0.07 -0.04 -0.02 13 1 0.32 -0.06 0.07 0.13 0.14 -0.02 -0.26 0.14 -0.08 14 1 -0.03 0.04 -0.19 0.20 0.07 -0.05 0.24 -0.04 0.27 15 1 -0.20 0.04 -0.26 -0.52 0.25 -0.37 0.09 0.07 0.20 16 8 -0.13 -0.04 0.06 -0.01 0.00 -0.01 -0.01 -0.01 0.02 17 8 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 -0.04 0.04 0.03 0.08 -0.03 -0.06 0.11 -0.04 -0.07 19 8 0.01 0.00 -0.01 -0.07 -0.06 0.04 -0.07 -0.04 0.04 20 1 0.03 -0.01 -0.02 -0.01 -0.01 0.03 -0.02 0.00 0.03 22 23 24 A A A Frequencies -- 1027.2410 1052.1381 1059.9379 Red. masses -- 3.1216 1.7690 2.6019 Frc consts -- 1.9407 1.1538 1.7223 IR Inten -- 1.8799 1.0775 12.8701 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.28 -0.21 0.02 -0.14 -0.05 0.17 0.08 0.36 2 6 0.00 0.02 -0.11 -0.01 0.03 -0.04 -0.08 0.05 0.06 3 1 0.07 0.04 0.26 0.08 0.03 0.18 0.22 0.02 0.11 4 1 -0.12 -0.29 -0.17 -0.07 -0.18 -0.13 0.02 -0.13 -0.30 5 6 -0.01 -0.08 0.14 0.00 -0.07 0.06 0.06 -0.04 -0.10 6 1 0.23 -0.06 0.58 0.20 -0.06 0.35 0.20 -0.04 0.00 7 6 -0.06 -0.03 -0.04 -0.09 0.02 0.00 0.02 -0.11 0.01 8 1 0.09 0.04 -0.03 -0.26 -0.07 0.00 -0.35 -0.13 -0.02 9 6 -0.07 0.03 -0.05 0.08 0.09 0.02 0.16 -0.04 0.09 10 1 0.02 0.03 -0.05 0.09 -0.06 0.04 0.11 -0.09 0.09 11 1 -0.04 0.03 -0.05 0.55 0.20 -0.10 0.13 -0.05 0.05 12 6 0.04 -0.04 0.06 -0.06 -0.04 -0.04 -0.08 0.07 -0.12 13 1 0.21 0.00 0.07 -0.10 0.18 -0.08 -0.40 0.02 -0.14 14 1 0.17 0.00 0.02 0.24 0.02 0.10 -0.28 0.01 -0.03 15 1 -0.07 0.03 -0.08 -0.24 0.19 -0.08 0.10 -0.05 0.12 16 8 0.05 0.03 -0.03 0.03 0.02 -0.01 -0.03 -0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.14 0.18 -0.07 -0.06 -0.08 0.03 0.03 0.14 -0.02 19 8 -0.14 -0.11 0.08 0.06 0.05 -0.03 -0.06 -0.05 0.03 20 1 0.07 0.06 0.03 -0.03 -0.03 -0.01 0.07 0.06 0.00 25 26 27 A A A Frequencies -- 1112.2577 1154.0055 1183.7300 Red. masses -- 2.0870 2.3955 2.3104 Frc consts -- 1.5212 1.8796 1.9074 IR Inten -- 14.0058 11.7362 1.8636 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.03 -0.40 -0.02 -0.15 -0.13 0.02 -0.20 -0.07 2 6 0.11 -0.07 -0.03 0.02 0.03 -0.04 0.04 0.14 0.02 3 1 -0.31 -0.02 -0.16 -0.01 0.05 0.15 0.07 0.18 0.51 4 1 0.00 0.21 0.45 -0.07 -0.10 0.03 -0.13 -0.15 0.10 5 6 -0.12 0.06 0.09 -0.03 -0.10 0.09 -0.09 -0.14 -0.11 6 1 -0.16 0.06 -0.01 -0.12 -0.08 0.27 -0.09 -0.16 -0.32 7 6 -0.10 -0.07 -0.01 0.05 0.18 -0.11 -0.05 0.05 0.14 8 1 -0.03 -0.27 0.02 -0.05 0.33 -0.15 -0.05 0.18 0.12 9 6 0.13 -0.04 0.02 -0.02 -0.11 0.15 0.05 -0.06 -0.09 10 1 0.32 0.08 0.02 -0.27 -0.17 0.13 0.17 0.25 -0.12 11 1 0.13 -0.05 0.09 -0.16 -0.13 0.06 0.01 -0.10 0.20 12 6 -0.06 0.06 -0.06 0.04 0.07 -0.08 -0.03 0.05 0.05 13 1 -0.13 -0.04 -0.05 -0.36 -0.08 -0.09 0.21 -0.12 0.09 14 1 -0.23 0.02 -0.10 -0.31 -0.04 0.06 -0.15 0.05 -0.19 15 1 0.06 -0.06 0.01 0.30 -0.11 0.24 0.00 -0.09 -0.12 16 8 0.04 0.01 -0.03 0.02 0.03 -0.02 0.04 0.01 -0.02 17 8 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.04 18 8 0.03 0.03 0.01 0.00 -0.06 -0.01 0.02 -0.04 -0.04 19 8 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.01 -0.01 -0.03 0.00 -0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1200.3976 1279.6959 1298.7907 Red. masses -- 2.3100 8.8221 1.2939 Frc consts -- 1.9611 8.5121 1.2859 IR Inten -- 5.9405 10.9106 1.7162 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 -0.16 -0.02 -0.13 -0.14 0.03 0.02 0.04 2 6 0.07 0.08 0.02 0.05 0.05 -0.02 -0.01 0.00 -0.01 3 1 -0.06 0.12 0.31 -0.03 0.07 0.14 0.02 0.01 0.05 4 1 -0.08 -0.06 0.19 -0.06 -0.08 0.07 -0.02 -0.01 0.00 5 6 -0.13 -0.07 -0.06 -0.04 -0.05 -0.04 0.00 0.02 -0.01 6 1 -0.28 -0.09 -0.32 -0.34 -0.05 -0.14 0.33 -0.01 -0.19 7 6 0.15 -0.10 -0.06 -0.04 -0.04 0.02 -0.10 -0.02 0.03 8 1 0.24 -0.24 -0.03 0.33 0.03 0.05 0.56 0.39 0.04 9 6 -0.03 0.09 0.07 0.00 0.03 0.03 -0.05 0.01 0.06 10 1 -0.11 -0.26 0.12 0.26 -0.03 0.07 0.49 -0.02 0.12 11 1 -0.12 0.10 -0.22 -0.15 0.01 -0.07 0.01 0.04 -0.07 12 6 0.01 -0.08 -0.04 0.01 -0.03 -0.04 0.03 -0.01 -0.07 13 1 -0.15 0.18 -0.09 -0.10 0.07 -0.06 -0.15 0.04 -0.08 14 1 0.27 -0.05 0.20 0.07 -0.03 0.10 0.03 -0.04 0.16 15 1 -0.11 0.14 0.07 0.00 0.05 0.07 0.09 0.04 0.16 16 8 0.03 0.00 -0.04 0.03 0.29 0.43 -0.01 -0.03 -0.01 17 8 -0.01 0.02 0.05 -0.02 -0.26 -0.41 0.00 0.01 0.02 18 8 -0.05 0.07 0.05 0.00 0.01 0.00 0.02 -0.02 -0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.04 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 31 32 33 A A A Frequencies -- 1321.8049 1342.8087 1374.0757 Red. masses -- 1.1464 1.5069 1.2369 Frc consts -- 1.1801 1.6009 1.3759 IR Inten -- 0.1417 1.8170 4.7123 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 -0.03 -0.05 0.19 -0.01 -0.09 -0.09 -0.16 2 6 0.00 0.02 0.00 0.04 -0.05 0.03 0.02 0.02 0.01 3 1 0.02 0.02 0.04 -0.15 -0.02 -0.01 -0.08 0.02 -0.11 4 1 -0.01 -0.04 -0.04 0.06 0.14 0.16 -0.02 -0.15 -0.10 5 6 -0.01 0.00 0.02 -0.11 0.01 -0.12 -0.05 0.03 0.09 6 1 0.30 -0.03 -0.29 0.32 0.04 0.53 0.56 -0.02 -0.46 7 6 -0.01 0.00 -0.06 0.07 -0.06 0.03 0.02 0.00 0.00 8 1 0.40 -0.22 0.00 -0.03 0.54 -0.05 -0.31 0.25 -0.06 9 6 -0.02 -0.03 0.01 -0.01 0.01 0.00 0.06 0.02 0.00 10 1 -0.41 -0.07 -0.03 -0.22 -0.08 0.00 -0.17 -0.05 -0.02 11 1 0.58 0.08 0.09 0.24 0.06 0.04 -0.32 -0.05 -0.02 12 6 0.00 0.06 0.03 -0.01 0.01 0.01 -0.01 -0.03 0.01 13 1 0.09 -0.13 0.07 0.06 -0.03 0.03 -0.03 0.08 -0.01 14 1 -0.14 0.04 -0.10 -0.01 0.02 -0.03 0.03 -0.01 -0.05 15 1 0.07 -0.09 -0.04 0.01 -0.03 -0.01 -0.09 0.05 -0.05 16 8 -0.01 -0.01 0.02 0.02 0.01 0.01 -0.02 -0.02 0.02 17 8 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.02 18 8 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 20 1 -0.02 -0.02 0.00 0.15 0.11 -0.05 0.15 0.11 -0.05 34 35 36 A A A Frequencies -- 1388.9583 1406.6379 1414.2579 Red. masses -- 1.1988 1.5187 1.1966 Frc consts -- 1.3626 1.7705 1.4102 IR Inten -- 8.2863 2.1321 46.2746 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.14 0.08 0.02 0.06 0.01 -0.14 -0.12 -0.18 2 6 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 0.02 0.05 3 1 -0.02 0.00 0.15 -0.08 0.01 0.05 -0.04 0.00 -0.22 4 1 0.01 0.13 0.12 -0.03 -0.01 0.07 0.04 -0.13 -0.18 5 6 -0.05 -0.01 -0.05 -0.05 0.00 0.00 0.00 0.01 0.02 6 1 0.44 -0.01 0.18 0.39 -0.01 -0.02 -0.08 0.00 -0.09 7 6 -0.01 0.07 0.00 0.12 0.07 0.01 0.04 -0.05 0.00 8 1 0.15 -0.32 0.06 -0.38 -0.41 0.03 -0.21 0.27 -0.06 9 6 0.05 0.00 0.00 -0.14 -0.04 -0.02 -0.04 0.00 0.00 10 1 -0.11 0.01 -0.02 0.57 0.14 0.03 0.07 -0.02 0.01 11 1 -0.34 -0.07 -0.05 0.21 0.02 0.02 0.19 0.04 0.03 12 6 0.01 -0.02 0.01 0.02 0.02 -0.03 -0.02 0.02 -0.02 13 1 -0.08 0.08 -0.02 0.01 -0.12 0.00 0.12 -0.08 0.02 14 1 -0.04 -0.02 -0.06 0.03 -0.01 0.15 0.09 0.02 0.10 15 1 -0.11 0.08 -0.07 0.11 -0.05 0.07 0.10 -0.08 0.09 16 8 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.02 -0.02 -0.01 0.01 0.02 0.00 0.03 -0.04 19 8 0.03 0.00 0.02 -0.01 -0.01 0.00 0.04 0.00 0.02 20 1 -0.47 -0.34 0.17 0.10 0.07 -0.03 -0.59 -0.43 0.21 37 38 39 A A A Frequencies -- 1424.9837 1435.8894 1485.6481 Red. masses -- 1.2684 1.3699 1.0721 Frc consts -- 1.5175 1.6642 1.3941 IR Inten -- 5.6125 26.0637 0.3497 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.06 0.07 -0.30 -0.25 -0.33 -0.15 0.25 -0.11 2 6 -0.01 -0.01 -0.03 0.02 0.04 0.13 0.01 -0.02 0.01 3 1 0.02 0.00 0.11 0.04 -0.02 -0.48 -0.10 0.02 0.19 4 1 -0.02 0.07 0.08 0.14 -0.16 -0.36 0.13 0.03 -0.21 5 6 0.00 0.00 0.01 -0.02 -0.03 -0.08 0.01 -0.01 0.01 6 1 0.07 0.00 0.00 0.10 -0.01 0.26 -0.03 -0.01 -0.01 7 6 -0.02 0.02 -0.01 -0.03 0.06 0.01 -0.01 0.02 -0.01 8 1 0.05 -0.06 0.01 0.25 -0.29 0.08 0.01 -0.05 0.00 9 6 0.05 0.00 0.01 0.02 -0.01 0.01 -0.01 0.04 -0.05 10 1 -0.13 -0.04 0.00 0.04 0.04 0.00 0.14 -0.58 0.08 11 1 -0.17 -0.04 0.00 -0.14 -0.03 -0.03 -0.04 -0.06 0.61 12 6 -0.12 0.02 -0.06 -0.01 0.00 -0.01 0.00 -0.01 0.00 13 1 0.53 -0.11 0.03 0.05 0.01 -0.01 0.00 0.13 -0.02 14 1 0.47 0.11 0.26 0.03 0.00 0.04 0.00 0.01 -0.11 15 1 0.29 -0.27 0.36 0.02 0.00 0.06 0.04 -0.01 0.06 16 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.05 0.04 -0.02 0.15 0.11 -0.05 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1492.1097 1504.6785 1506.2729 Red. masses -- 1.0481 1.0401 1.0532 Frc consts -- 1.3749 1.3874 1.4079 IR Inten -- 8.6408 7.4452 4.6141 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.52 -0.20 0.06 0.07 0.08 -0.17 -0.17 -0.21 2 6 0.02 -0.03 0.01 0.02 0.01 0.00 -0.04 -0.02 0.00 3 1 -0.26 0.05 0.37 -0.21 0.03 -0.05 0.60 -0.08 0.17 4 1 0.22 0.01 -0.40 -0.09 -0.19 0.02 0.27 0.55 -0.05 5 6 0.02 -0.02 0.02 0.01 0.00 0.00 -0.03 0.00 0.02 6 1 -0.07 -0.03 -0.06 -0.02 0.00 0.01 0.03 -0.01 -0.06 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 8 1 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.07 0.04 -0.02 9 6 0.01 -0.02 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.00 10 1 -0.05 0.30 -0.04 -0.03 0.08 -0.03 0.01 0.05 -0.01 11 1 0.02 0.03 -0.30 0.08 -0.01 -0.04 0.04 0.00 -0.03 12 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.01 13 1 0.00 -0.09 0.01 0.40 0.40 -0.04 0.14 0.10 -0.01 14 1 -0.01 -0.01 0.08 -0.36 -0.10 -0.13 -0.15 -0.05 0.00 15 1 -0.02 0.01 -0.04 -0.05 0.36 0.52 -0.04 0.15 0.17 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1513.7063 3040.0635 3053.8727 Red. masses -- 1.0543 1.0831 1.0382 Frc consts -- 1.4233 5.8977 5.7045 IR Inten -- 7.3152 7.5334 22.0148 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.03 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 -0.09 0.12 0.95 0.00 0.00 -0.02 9 6 0.03 0.02 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 10 1 -0.06 -0.13 -0.01 0.02 -0.04 -0.24 0.01 -0.02 -0.10 11 1 -0.06 -0.02 0.12 -0.01 0.05 0.01 -0.01 0.02 0.00 12 6 0.02 0.02 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.04 13 1 0.17 -0.51 0.08 0.00 0.00 0.01 -0.08 0.12 0.70 14 1 -0.29 -0.16 0.60 0.00 0.01 0.00 0.10 -0.44 -0.07 15 1 -0.26 0.34 -0.07 -0.01 -0.01 0.01 0.39 0.30 -0.18 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 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3057.9549 3072.4079 3087.6071 Red. masses -- 1.0616 1.0363 1.0868 Frc consts -- 5.8489 5.7634 6.1045 IR Inten -- 23.9624 10.9763 9.3515 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 -0.02 -0.47 -0.10 0.37 0.03 0.01 -0.03 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.01 0.00 3 1 0.00 -0.02 0.00 0.06 0.50 -0.06 -0.02 -0.15 0.02 4 1 -0.02 0.01 -0.01 0.50 -0.25 0.23 -0.02 0.01 -0.01 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 6 1 0.00 0.08 -0.01 0.00 0.10 -0.01 0.03 0.93 -0.06 7 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.23 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.04 -0.05 0.00 0.00 0.00 -0.01 0.02 0.02 10 1 -0.08 0.13 0.73 0.00 0.00 0.00 0.03 -0.04 -0.23 11 1 0.12 -0.58 -0.09 0.01 -0.06 -0.01 0.04 -0.17 -0.02 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 14 1 0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.06 0.01 15 1 0.10 0.08 -0.05 0.00 0.00 0.00 -0.03 -0.03 0.02 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 -- 3101.5270 3124.8181 3143.9993 Red. masses -- 1.0995 1.1015 1.1021 Frc consts -- 6.2315 6.3370 6.4186 IR Inten -- 11.9978 31.6382 20.7568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.04 -0.02 0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.30 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.11 0.01 0.00 -0.03 0.00 0.00 0.01 9 6 0.02 -0.07 -0.05 0.00 0.01 0.02 0.00 -0.02 -0.01 10 1 -0.05 0.07 0.49 0.02 -0.03 -0.22 -0.01 0.01 0.10 11 1 -0.14 0.72 0.08 0.03 -0.14 -0.02 -0.04 0.19 0.02 12 6 -0.01 0.02 0.02 -0.05 -0.01 0.07 -0.01 -0.09 -0.02 13 1 0.02 -0.03 -0.18 0.05 -0.11 -0.62 -0.02 0.02 0.22 14 1 0.05 -0.24 -0.03 0.02 -0.14 0.00 -0.20 0.81 0.12 15 1 0.08 0.07 -0.03 0.53 0.41 -0.23 0.33 0.23 -0.15 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 -- 3148.6428 3163.6400 3820.8319 Red. masses -- 1.1023 1.1031 1.0686 Frc consts -- 6.4385 6.5046 9.1910 IR Inten -- 14.4208 7.2014 34.0385 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.12 -0.46 0.22 0.03 -0.17 0.00 0.00 0.00 2 6 -0.09 0.01 0.02 0.00 -0.09 0.03 0.00 0.00 0.00 3 1 -0.01 0.09 -0.01 0.11 0.83 -0.08 0.00 0.00 0.00 4 1 0.54 -0.27 0.27 -0.36 0.16 -0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 0.03 -0.02 0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.31 -0.83 ------------------- - 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 -- 898.994251619.865271747.34875 X 0.99819 0.04396 0.04094 Y -0.04010 0.99508 -0.09057 Z -0.04472 0.08876 0.99505 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09635 0.05347 0.04957 Rotational constants (GHZ): 2.00751 1.11413 1.03285 Zero-point vibrational energy 435324.7 (Joules/Mol) 104.04511 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.76 111.39 155.74 169.62 269.59 (Kelvin) 292.42 306.64 308.02 374.07 397.80 418.87 571.49 622.86 705.15 820.36 945.44 1113.18 1218.50 1269.95 1373.90 1399.96 1477.97 1513.79 1525.01 1600.29 1660.35 1703.12 1727.10 1841.19 1868.67 1901.78 1932.00 1976.99 1998.40 2023.84 2034.80 2050.23 2065.92 2137.51 2146.81 2164.89 2167.19 2177.88 4373.97 4393.84 4399.71 4420.50 4442.37 4462.40 4495.91 4523.51 4530.19 4551.77 5497.32 Zero-point correction= 0.165806 (Hartree/Particle) Thermal correction to Energy= 0.176934 Thermal correction to Enthalpy= 0.177878 Thermal correction to Gibbs Free Energy= 0.128395 Sum of electronic and zero-point Energies= -497.696321 Sum of electronic and thermal Energies= -497.685194 Sum of electronic and thermal Enthalpies= -497.684249 Sum of electronic and thermal Free Energies= -497.733733 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.028 38.536 104.146 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.322 Vibrational 109.250 32.574 32.833 Vibration 1 0.596 1.974 4.541 Vibration 2 0.599 1.964 3.955 Vibration 3 0.606 1.943 3.300 Vibration 4 0.608 1.934 3.135 Vibration 5 0.632 1.857 2.254 Vibration 6 0.639 1.835 2.104 Vibration 7 0.644 1.821 2.017 Vibration 8 0.644 1.820 2.009 Vibration 9 0.668 1.746 1.662 Vibration 10 0.678 1.717 1.555 Vibration 11 0.687 1.690 1.467 Vibration 12 0.764 1.476 0.973 Vibration 13 0.794 1.399 0.849 Vibration 14 0.846 1.272 0.683 Vibration 15 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.875741D-59 -59.057624 -135.985205 Total V=0 0.161390D+18 17.207877 39.622600 Vib (Bot) 0.124285D-72 -72.905581 -167.871305 Vib (Bot) 1 0.359125D+01 0.555246 1.278501 Vib (Bot) 2 0.266121D+01 0.425079 0.978781 Vib (Bot) 3 0.189284D+01 0.277114 0.638078 Vib (Bot) 4 0.173424D+01 0.239108 0.550567 Vib (Bot) 5 0.106913D+01 0.029030 0.066845 Vib (Bot) 6 0.979830D+00 -0.008849 -0.020376 Vib (Bot) 7 0.930750D+00 -0.031167 -0.071765 Vib (Bot) 8 0.926215D+00 -0.033288 -0.076649 Vib (Bot) 9 0.747078D+00 -0.126634 -0.291586 Vib (Bot) 10 0.696656D+00 -0.156982 -0.361463 Vib (Bot) 11 0.656463D+00 -0.182790 -0.420889 Vib (Bot) 12 0.449638D+00 -0.347137 -0.799312 Vib (Bot) 13 0.401568D+00 -0.396241 -0.912380 Vib (Bot) 14 0.338274D+00 -0.470731 -1.083899 Vib (Bot) 15 0.269876D+00 -0.568835 -1.309792 Vib (V=0) 0.229044D+04 3.359919 7.736501 Vib (V=0) 1 0.412589D+01 0.615518 1.417282 Vib (V=0) 2 0.320777D+01 0.506204 1.165577 Vib (V=0) 3 0.245776D+01 0.390540 0.899252 Vib (V=0) 4 0.230487D+01 0.362647 0.835026 Vib (V=0) 5 0.168027D+01 0.225379 0.518955 Vib (V=0) 6 0.160003D+01 0.204128 0.470023 Vib (V=0) 7 0.155655D+01 0.192163 0.442471 Vib (V=0) 8 0.155256D+01 0.191047 0.439903 Vib (V=0) 9 0.139896D+01 0.145805 0.335728 Vib (V=0) 10 0.135751D+01 0.132744 0.305655 Vib (V=0) 11 0.132519D+01 0.122279 0.281558 Vib (V=0) 12 0.117244D+01 0.069090 0.159086 Vib (V=0) 13 0.114129D+01 0.057397 0.132162 Vib (V=0) 14 0.110368D+01 0.042843 0.098650 Vib (V=0) 15 0.106818D+01 0.028646 0.065960 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.571024D+06 5.756654 13.255186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003406 0.000000691 -0.000007640 2 6 0.000011216 -0.000000158 0.000002747 3 1 0.000000476 -0.000003593 0.000004506 4 1 -0.000007057 0.000001005 -0.000000474 5 6 -0.000024788 -0.000019000 -0.000004216 6 1 0.000005618 0.000002611 -0.000002530 7 6 0.000054387 -0.000008661 0.000004053 8 1 -0.000013746 -0.000004470 -0.000000852 9 6 0.000006038 -0.000003905 -0.000003641 10 1 0.000006297 0.000003783 -0.000007781 11 1 -0.000000048 0.000006521 -0.000000973 12 6 -0.000005038 0.000005177 -0.000000533 13 1 0.000001236 0.000002834 0.000005044 14 1 -0.000002201 0.000000610 -0.000003428 15 1 0.000008986 0.000004835 -0.000001873 16 8 0.000003763 -0.000021140 -0.000037964 17 8 -0.000012950 0.000026624 0.000057151 18 8 -0.000029158 0.000008737 0.000003400 19 8 -0.000028220 0.000003947 -0.000036469 20 1 0.000021783 -0.000006444 0.000031473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057151 RMS 0.000016151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061809 RMS 0.000011476 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 --- 0.00150 0.00188 0.00258 0.00439 0.00483 Eigenvalues --- 0.00633 0.01066 0.03517 0.03800 0.03856 Eigenvalues --- 0.04287 0.04380 0.04507 0.04576 0.04608 Eigenvalues --- 0.05428 0.05754 0.06586 0.06921 0.07392 Eigenvalues --- 0.10880 0.12312 0.12562 0.13255 0.14141 Eigenvalues --- 0.15154 0.16019 0.17306 0.17941 0.18564 Eigenvalues --- 0.19444 0.20178 0.21613 0.24351 0.27578 Eigenvalues --- 0.29184 0.29447 0.31379 0.31937 0.32610 Eigenvalues --- 0.33432 0.33828 0.34023 0.34120 0.34386 Eigenvalues --- 0.34493 0.34677 0.34931 0.34944 0.35356 Eigenvalues --- 0.35456 0.42376 0.52339 0.54290 Angle between quadratic step and forces= 78.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050472 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05778 -0.00001 0.00000 -0.00002 -0.00002 2.05776 R2 2.05495 0.00000 0.00000 -0.00001 -0.00001 2.05495 R3 2.05648 -0.00001 0.00000 -0.00002 -0.00002 2.05646 R4 2.85385 0.00000 0.00000 0.00000 0.00000 2.85385 R5 2.06086 0.00000 0.00000 -0.00001 -0.00001 2.06085 R6 2.89608 -0.00001 0.00000 -0.00009 -0.00009 2.89599 R7 2.75575 -0.00002 0.00000 -0.00001 -0.00001 2.75574 R8 2.06946 0.00000 0.00000 -0.00001 -0.00001 2.06945 R9 2.88050 -0.00002 0.00000 -0.00003 -0.00003 2.88047 R10 2.67878 0.00001 0.00000 0.00003 0.00003 2.67881 R11 2.06425 -0.00001 0.00000 -0.00002 -0.00002 2.06424 R12 2.06165 -0.00001 0.00000 -0.00002 -0.00002 2.06163 R13 2.87818 0.00000 0.00000 0.00000 0.00000 2.87818 R14 2.06194 -0.00001 0.00000 -0.00001 -0.00001 2.06192 R15 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R16 2.05857 -0.00001 0.00000 -0.00003 -0.00003 2.05854 R17 2.45428 -0.00006 0.00000 -0.00011 -0.00011 2.45417 R18 2.68785 0.00000 0.00000 0.00000 0.00000 2.68785 R19 1.81983 -0.00004 0.00000 -0.00008 -0.00008 1.81975 A1 1.88934 0.00000 0.00000 -0.00003 -0.00003 1.88931 A2 1.89454 0.00000 0.00000 0.00001 0.00001 1.89454 A3 1.91541 -0.00001 0.00000 -0.00002 -0.00002 1.91538 A4 1.90673 0.00000 0.00000 0.00001 0.00001 1.90675 A5 1.93228 0.00001 0.00000 0.00002 0.00002 1.93230 A6 1.92479 0.00000 0.00000 0.00002 0.00002 1.92481 A7 1.94398 0.00000 0.00000 0.00001 0.00001 1.94399 A8 2.00615 0.00001 0.00000 0.00005 0.00005 2.00620 A9 1.85308 0.00000 0.00000 0.00000 0.00000 1.85308 A10 1.88464 0.00000 0.00000 0.00002 0.00002 1.88467 A11 1.83192 0.00000 0.00000 -0.00005 -0.00005 1.83188 A12 1.93660 -0.00001 0.00000 -0.00004 -0.00004 1.93656 A13 1.88011 0.00000 0.00000 0.00014 0.00014 1.88025 A14 1.94797 -0.00001 0.00000 -0.00007 -0.00007 1.94790 A15 1.97465 0.00003 0.00000 0.00013 0.00013 1.97478 A16 1.91173 0.00000 0.00000 -0.00009 -0.00009 1.91164 A17 1.91152 0.00000 0.00000 -0.00001 -0.00001 1.91151 A18 1.83742 -0.00002 0.00000 -0.00011 -0.00011 1.83731 A19 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A20 1.87362 0.00000 0.00000 -0.00002 -0.00002 1.87361 A21 1.97839 -0.00001 0.00000 0.00000 0.00000 1.97839 A22 1.86636 0.00000 0.00000 0.00003 0.00003 1.86639 A23 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A24 1.91546 0.00000 0.00000 0.00003 0.00003 1.91548 A25 1.93382 0.00000 0.00000 -0.00002 -0.00002 1.93380 A26 1.94197 0.00001 0.00000 0.00005 0.00005 1.94202 A27 1.92981 0.00000 0.00000 -0.00004 -0.00004 1.92977 A28 1.88675 0.00000 0.00000 -0.00002 -0.00002 1.88673 A29 1.88220 0.00000 0.00000 0.00001 0.00001 1.88221 A30 1.88732 0.00000 0.00000 0.00002 0.00002 1.88734 A31 1.95296 -0.00004 0.00000 -0.00011 -0.00011 1.95286 A32 1.90171 0.00000 0.00000 -0.00004 -0.00004 1.90167 A33 1.77725 0.00001 0.00000 0.00001 0.00001 1.77726 D1 -1.15918 0.00000 0.00000 -0.00050 -0.00050 -1.15968 D2 0.99129 0.00000 0.00000 -0.00043 -0.00043 0.99086 D3 3.13926 0.00000 0.00000 -0.00045 -0.00045 3.13881 D4 3.03946 0.00000 0.00000 -0.00046 -0.00046 3.03900 D5 -1.09326 0.00000 0.00000 -0.00039 -0.00039 -1.09364 D6 1.05471 0.00000 0.00000 -0.00041 -0.00041 1.05430 D7 0.92713 0.00000 0.00000 -0.00050 -0.00050 0.92662 D8 3.07759 0.00000 0.00000 -0.00043 -0.00043 3.07717 D9 -1.05762 0.00000 0.00000 -0.00045 -0.00045 -1.05807 D10 2.71096 0.00001 0.00000 -0.00008 -0.00008 2.71088 D11 -1.47302 0.00000 0.00000 -0.00014 -0.00014 -1.47316 D12 0.59556 -0.00001 0.00000 -0.00024 -0.00024 0.59531 D13 -1.39042 0.00001 0.00000 -0.00001 -0.00001 -1.39043 D14 0.70880 0.00001 0.00000 -0.00008 -0.00008 0.70872 D15 2.77737 -0.00001 0.00000 -0.00018 -0.00018 2.77719 D16 0.60830 0.00001 0.00000 -0.00008 -0.00008 0.60823 D17 2.70752 0.00000 0.00000 -0.00014 -0.00014 2.70737 D18 -1.50710 -0.00001 0.00000 -0.00024 -0.00024 -1.50734 D19 2.94400 -0.00001 0.00000 -0.00023 -0.00023 2.94377 D20 0.88342 0.00000 0.00000 -0.00022 -0.00022 0.88320 D21 -1.14805 0.00000 0.00000 -0.00020 -0.00020 -1.14825 D22 1.08296 0.00000 0.00000 -0.00068 -0.00068 1.08229 D23 -0.93375 0.00000 0.00000 -0.00068 -0.00068 -0.93443 D24 -3.05195 0.00000 0.00000 -0.00070 -0.00070 -3.05265 D25 -3.11967 0.00000 0.00000 -0.00060 -0.00060 -3.12027 D26 1.14680 0.00000 0.00000 -0.00061 -0.00061 1.14620 D27 -0.97140 0.00000 0.00000 -0.00063 -0.00063 -0.97203 D28 -1.06584 -0.00001 0.00000 -0.00072 -0.00072 -1.06656 D29 -3.08255 -0.00001 0.00000 -0.00072 -0.00072 -3.08327 D30 1.08243 -0.00001 0.00000 -0.00074 -0.00074 1.08169 D31 1.12812 0.00001 0.00000 0.00029 0.00029 1.12841 D32 -0.96944 -0.00001 0.00000 0.00003 0.00003 -0.96942 D33 -3.02342 0.00001 0.00000 0.00020 0.00020 -3.02322 D34 1.00653 0.00000 0.00000 -0.00027 -0.00027 1.00626 D35 -1.09310 0.00000 0.00000 -0.00026 -0.00026 -1.09336 D36 3.09243 0.00000 0.00000 -0.00029 -0.00029 3.09214 D37 -3.13788 0.00000 0.00000 -0.00031 -0.00031 -3.13820 D38 1.04568 0.00000 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EDISON Job cpu time: 3 days 8 hours 14 minutes 43.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 04:46:34 2017.