Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224600/Gau-91772.inp" -scrdir="/scratch/7224600/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 91784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r063.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.72594 -2.62138 0.1901 6 2.1531 -1.62958 0.00345 1 2.72315 -1.33161 0.88992 1 2.8387 -1.70892 -0.84747 6 1.04151 -0.62684 -0.30428 1 0.47185 -0.97093 -1.17725 6 0.09581 -0.41263 0.88902 1 0.612 0.19508 1.64111 1 -0.09392 -1.38974 1.35097 6 -1.25967 0.23453 0.5958 1 -1.86161 0.23617 1.51068 6 -1.25311 1.62243 -0.03049 1 -0.73438 1.62844 -0.99194 1 -0.73409 2.32156 0.6347 1 -2.28222 1.96784 -0.16861 8 1.5647 0.61369 -0.8184 8 2.33261 1.2697 0.2398 1 3.20642 1.31219 -0.18752 8 -1.95336 -0.71042 -0.31206 8 -3.26115 -0.51873 -0.33005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0959 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0956 estimate D2E/DX2 ! ! R4 R(2,5) 1.5283 estimate D2E/DX2 ! ! R5 R(5,6) 1.0977 estimate D2E/DX2 ! ! R6 R(5,7) 1.5376 estimate D2E/DX2 ! ! R7 R(5,16) 1.4412 estimate D2E/DX2 ! ! R8 R(7,8) 1.0961 estimate D2E/DX2 ! ! R9 R(7,9) 1.0973 estimate D2E/DX2 ! ! R10 R(7,10) 1.5304 estimate D2E/DX2 ! ! R11 R(10,11) 1.0951 estimate D2E/DX2 ! ! R12 R(10,12) 1.5227 estimate D2E/DX2 ! ! R13 R(10,19) 1.4827 estimate D2E/DX2 ! ! R14 R(12,13) 1.0925 estimate D2E/DX2 ! ! R15 R(12,14) 1.0957 estimate D2E/DX2 ! ! R16 R(12,15) 1.0943 estimate D2E/DX2 ! ! R17 R(16,17) 1.4628 estimate D2E/DX2 ! ! R18 R(17,18) 0.9736 estimate D2E/DX2 ! ! R19 R(19,20) 1.3219 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1341 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0984 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1559 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8204 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2862 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2589 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3844 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.4874 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8726 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.9795 estimate D2E/DX2 ! ! A11 A(6,5,16) 100.0499 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.3477 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6696 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.9994 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.0629 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.6342 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3077 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.7015 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.1108 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.4149 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.2002 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.1582 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.7922 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.3346 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.6563 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.5066 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.6071 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.809 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.4951 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7047 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.5742 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9746 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2583 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.3339 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.1916 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -168.2466 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.2564 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.7309 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.8308 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.8895 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.5851 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -49.0233 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 74.1312 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -41.1774 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -162.8465 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -163.6794 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 81.0121 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -40.6571 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -53.1785 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -168.4871 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 69.8438 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.4198 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.835 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 61.2167 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 174.5678 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -59.2345 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 62.5964 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -62.2244 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 63.9733 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -174.1957 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 52.7436 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 178.9413 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -59.2277 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 59.4367 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -59.8888 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -179.0554 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -174.8811 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 65.7935 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -53.3732 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -60.2335 estimate D2E/DX2 ! ! D38 D(19,10,12,14) -179.559 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 61.2744 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 160.3073 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 45.3059 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.7532 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 119.8575 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.725940 -2.621379 0.190097 2 6 0 2.153098 -1.629579 0.003453 3 1 0 2.723154 -1.331610 0.889923 4 1 0 2.838702 -1.708916 -0.847466 5 6 0 1.041506 -0.626841 -0.304275 6 1 0 0.471853 -0.970929 -1.177251 7 6 0 0.095812 -0.412634 0.889020 8 1 0 0.611998 0.195076 1.641114 9 1 0 -0.093923 -1.389742 1.350971 10 6 0 -1.259671 0.234534 0.595798 11 1 0 -1.861614 0.236171 1.510677 12 6 0 -1.253107 1.622430 -0.030492 13 1 0 -0.734375 1.628437 -0.991943 14 1 0 -0.734089 2.321557 0.634697 15 1 0 -2.282225 1.967837 -0.168614 16 8 0 1.564695 0.613685 -0.818400 17 8 0 2.332605 1.269700 0.239804 18 1 0 3.206424 1.312193 -0.187517 19 8 0 -1.953360 -0.710423 -0.312063 20 8 0 -3.261149 -0.518732 -0.330054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095886 0.000000 3 H 1.774175 1.095253 0.000000 4 H 1.774081 1.095632 1.781637 0.000000 5 C 2.165880 1.528338 2.179621 2.166992 0.000000 6 H 2.483216 2.157421 3.077605 2.501071 1.097720 7 C 2.832731 2.549041 2.783423 3.495594 1.537587 8 H 3.358383 2.895909 2.711464 3.844012 2.155125 9 H 2.485248 2.631051 2.855148 3.679033 2.147337 10 C 4.151470 3.933546 4.289780 4.759902 2.616775 11 H 4.772847 4.676608 4.885015 5.606886 3.530856 12 C 5.189730 4.709453 5.038270 5.339308 3.224814 13 H 5.050872 4.465757 4.925221 4.891388 2.951765 14 H 5.539136 4.934146 5.036199 5.586265 3.567556 15 H 6.103684 5.713414 6.087748 6.340603 4.218761 16 O 3.392448 2.460466 2.836295 2.649229 1.441165 17 O 3.938402 2.914430 2.709612 3.210988 2.357928 18 H 4.219883 3.130493 2.895535 3.114137 2.908669 19 O 4.176262 4.219881 4.868308 4.924175 2.996042 20 O 5.437163 5.537082 6.161250 6.236380 4.304090 6 7 8 9 10 6 H 0.000000 7 C 2.173149 0.000000 8 H 3.053259 1.096086 0.000000 9 H 2.624388 1.097332 1.759021 0.000000 10 C 2.755906 1.530405 2.144152 2.137177 0.000000 11 H 3.758606 2.153816 2.477390 2.407038 1.095145 12 C 3.319044 2.608940 2.882746 3.510745 1.522674 13 H 2.871590 2.897103 3.286371 3.874123 2.177113 14 H 3.946887 2.868661 2.710488 3.833615 2.152537 15 H 4.151944 3.527080 3.846339 4.286157 2.152738 16 O 1.958080 2.475122 2.670594 3.386872 3.181313 17 O 3.238960 2.873147 2.465558 3.767673 3.755362 18 H 3.697310 3.716163 3.364950 4.534279 4.660572 19 O 2.588063 2.393822 3.349013 2.585471 1.482687 20 O 3.854547 3.573036 4.404122 3.689963 2.330349 11 12 13 14 15 11 H 0.000000 12 C 2.160370 0.000000 13 H 3.077691 1.092477 0.000000 14 H 2.527348 1.095735 1.768155 0.000000 15 H 2.448591 1.094289 1.785750 1.779649 0.000000 16 O 4.160133 3.094895 2.519040 3.211343 4.129739 17 O 4.502752 3.613144 3.324494 3.266031 4.685174 18 H 5.452219 4.473066 4.034477 4.149999 5.527702 19 O 2.055928 2.451905 2.723679 3.402334 2.702185 20 O 2.432461 2.950685 3.381275 3.922247 2.677196 16 17 18 19 20 16 O 0.000000 17 O 1.462818 0.000000 18 H 1.892406 0.973637 0.000000 19 O 3.792934 4.753414 5.543452 0.000000 20 O 4.980926 5.900281 6.723251 1.321885 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.725940 -2.621379 0.190097 2 6 0 2.153098 -1.629579 0.003453 3 1 0 2.723154 -1.331610 0.889923 4 1 0 2.838702 -1.708916 -0.847466 5 6 0 1.041506 -0.626841 -0.304275 6 1 0 0.471853 -0.970929 -1.177251 7 6 0 0.095812 -0.412634 0.889020 8 1 0 0.611998 0.195076 1.641114 9 1 0 -0.093923 -1.389742 1.350971 10 6 0 -1.259671 0.234534 0.595798 11 1 0 -1.861614 0.236171 1.510677 12 6 0 -1.253107 1.622430 -0.030492 13 1 0 -0.734375 1.628437 -0.991943 14 1 0 -0.734089 2.321557 0.634697 15 1 0 -2.282225 1.967837 -0.168614 16 8 0 1.564695 0.613685 -0.818400 17 8 0 2.332605 1.269700 0.239804 18 1 0 3.206424 1.312193 -0.187517 19 8 0 -1.953360 -0.710423 -0.312063 20 8 0 -3.261149 -0.518732 -0.330054 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7514505 0.9274873 0.7816193 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 495.8048723010 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 = 495.7926875725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-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) = -497.862229932 A.U. after 20 cycles NFock= 20 Conv=0.21D-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 -- -19.36618 -19.32081 -19.32015 -19.31879 -10.35911 Alpha occ. eigenvalues -- -10.35734 -10.30303 -10.28930 -10.28211 -1.28670 Alpha occ. eigenvalues -- -1.22558 -1.02844 -0.98546 -0.88424 -0.85119 Alpha occ. eigenvalues -- -0.79999 -0.71999 -0.68592 -0.61916 -0.61222 Alpha occ. eigenvalues -- -0.59115 -0.58189 -0.57341 -0.54833 -0.53139 Alpha occ. eigenvalues -- -0.51402 -0.48936 -0.48089 -0.47799 -0.47561 Alpha occ. eigenvalues -- -0.45303 -0.44284 -0.42988 -0.40260 -0.36485 Alpha occ. eigenvalues -- -0.36317 -0.35810 Alpha virt. eigenvalues -- 0.02550 0.03535 0.03789 0.04152 0.05312 Alpha virt. eigenvalues -- 0.05531 0.05829 0.06077 0.06678 0.07845 Alpha virt. eigenvalues -- 0.07963 0.08426 0.10413 0.11041 0.11275 Alpha virt. eigenvalues -- 0.11540 0.11980 0.12085 0.12561 0.13189 Alpha virt. eigenvalues -- 0.13838 0.13920 0.14215 0.14471 0.15210 Alpha virt. eigenvalues -- 0.15518 0.15703 0.16370 0.16822 0.17721 Alpha virt. eigenvalues -- 0.17932 0.18968 0.19158 0.20012 0.20184 Alpha virt. eigenvalues -- 0.20860 0.21123 0.21605 0.22518 0.22991 Alpha virt. eigenvalues -- 0.23190 0.23658 0.24296 0.25193 0.25349 Alpha virt. eigenvalues -- 0.25883 0.26668 0.27016 0.27567 0.27808 Alpha virt. eigenvalues -- 0.28145 0.28761 0.29051 0.29286 0.30605 Alpha virt. eigenvalues -- 0.31456 0.31744 0.32169 0.32684 0.33202 Alpha virt. eigenvalues -- 0.33556 0.33971 0.34455 0.34897 0.35384 Alpha virt. eigenvalues -- 0.35952 0.36491 0.36790 0.37389 0.37950 Alpha virt. eigenvalues -- 0.38179 0.38393 0.38997 0.39181 0.40381 Alpha virt. eigenvalues -- 0.40688 0.40939 0.41220 0.41528 0.42287 Alpha virt. eigenvalues -- 0.42378 0.43627 0.43887 0.44138 0.44696 Alpha virt. eigenvalues -- 0.45037 0.45759 0.46286 0.46404 0.46885 Alpha virt. eigenvalues -- 0.47293 0.48044 0.49170 0.49868 0.49906 Alpha virt. eigenvalues -- 0.50265 0.50996 0.51560 0.51901 0.52887 Alpha virt. eigenvalues -- 0.53245 0.53605 0.54274 0.54761 0.55720 Alpha virt. eigenvalues -- 0.55764 0.56062 0.56823 0.57449 0.58328 Alpha virt. eigenvalues -- 0.59740 0.60189 0.60291 0.60777 0.61454 Alpha virt. eigenvalues -- 0.62003 0.62304 0.63267 0.63571 0.64137 Alpha virt. eigenvalues -- 0.64761 0.66326 0.67290 0.68396 0.69061 Alpha virt. eigenvalues -- 0.70297 0.70653 0.71576 0.72281 0.73679 Alpha virt. eigenvalues -- 0.73950 0.74865 0.75037 0.76046 0.76616 Alpha virt. eigenvalues -- 0.77316 0.77914 0.78241 0.78723 0.79559 Alpha virt. eigenvalues -- 0.80210 0.80899 0.81486 0.81970 0.82703 Alpha virt. eigenvalues -- 0.82868 0.83346 0.84567 0.85132 0.85497 Alpha virt. eigenvalues -- 0.86280 0.87108 0.87263 0.87996 0.88768 Alpha virt. eigenvalues -- 0.89019 0.89494 0.90108 0.90642 0.91170 Alpha virt. eigenvalues -- 0.92159 0.93130 0.93428 0.94157 0.94823 Alpha virt. eigenvalues -- 0.95535 0.96943 0.97202 0.97725 0.98321 Alpha virt. eigenvalues -- 0.98524 0.99151 0.99761 1.00451 1.01042 Alpha virt. eigenvalues -- 1.01545 1.01985 1.03011 1.03128 1.04229 Alpha virt. eigenvalues -- 1.04688 1.04874 1.05443 1.06482 1.07284 Alpha virt. eigenvalues -- 1.08137 1.08667 1.09293 1.09902 1.10241 Alpha virt. eigenvalues -- 1.10869 1.11712 1.12230 1.13085 1.14166 Alpha virt. eigenvalues -- 1.14663 1.16190 1.16407 1.17297 1.18376 Alpha virt. eigenvalues -- 1.18744 1.19377 1.20496 1.21325 1.21706 Alpha virt. eigenvalues -- 1.22160 1.22577 1.24233 1.24741 1.25068 Alpha virt. eigenvalues -- 1.26322 1.27055 1.28069 1.29889 1.30266 Alpha virt. eigenvalues -- 1.30705 1.31527 1.32069 1.33376 1.33866 Alpha virt. eigenvalues -- 1.34940 1.35121 1.36030 1.36378 1.37894 Alpha virt. eigenvalues -- 1.38137 1.39291 1.40739 1.41088 1.42115 Alpha virt. eigenvalues -- 1.42839 1.44300 1.44697 1.45953 1.46292 Alpha virt. eigenvalues -- 1.47350 1.48173 1.48649 1.49446 1.49758 Alpha virt. eigenvalues -- 1.51237 1.51619 1.52476 1.52903 1.53713 Alpha virt. eigenvalues -- 1.54900 1.55257 1.55497 1.55922 1.57672 Alpha virt. eigenvalues -- 1.58106 1.58296 1.59995 1.60806 1.61350 Alpha virt. eigenvalues -- 1.61778 1.62412 1.63095 1.64138 1.65128 Alpha virt. eigenvalues -- 1.65499 1.66286 1.67093 1.67727 1.68547 Alpha virt. eigenvalues -- 1.69011 1.70603 1.71125 1.71731 1.72585 Alpha virt. eigenvalues -- 1.73372 1.74095 1.75198 1.75663 1.77237 Alpha virt. eigenvalues -- 1.77975 1.79109 1.79973 1.80151 1.81164 Alpha virt. eigenvalues -- 1.81694 1.82841 1.83071 1.84244 1.84861 Alpha virt. eigenvalues -- 1.85765 1.86209 1.86922 1.88445 1.88998 Alpha virt. eigenvalues -- 1.90113 1.90249 1.91030 1.92586 1.93953 Alpha virt. eigenvalues -- 1.95135 1.95561 1.96234 1.97407 1.99585 Alpha virt. eigenvalues -- 1.99873 2.02137 2.02916 2.04833 2.05821 Alpha virt. eigenvalues -- 2.06453 2.06677 2.07940 2.09164 2.09296 Alpha virt. eigenvalues -- 2.10039 2.10792 2.11421 2.12957 2.14282 Alpha virt. eigenvalues -- 2.15051 2.16056 2.16854 2.17800 2.18620 Alpha virt. eigenvalues -- 2.18834 2.19616 2.20997 2.21885 2.22481 Alpha virt. eigenvalues -- 2.23720 2.25335 2.26658 2.27556 2.28073 Alpha virt. eigenvalues -- 2.29506 2.31180 2.32175 2.33411 2.34949 Alpha virt. eigenvalues -- 2.37412 2.37886 2.39654 2.39808 2.40733 Alpha virt. eigenvalues -- 2.42318 2.43808 2.44453 2.45174 2.46248 Alpha virt. eigenvalues -- 2.48656 2.49322 2.51212 2.52468 2.52737 Alpha virt. eigenvalues -- 2.56138 2.57477 2.58098 2.59890 2.62827 Alpha virt. eigenvalues -- 2.64095 2.65776 2.68511 2.71665 2.72248 Alpha virt. eigenvalues -- 2.73248 2.73832 2.77025 2.78854 2.79885 Alpha virt. eigenvalues -- 2.82427 2.82860 2.83852 2.85783 2.87825 Alpha virt. eigenvalues -- 2.89281 2.92092 2.93921 2.96885 2.97813 Alpha virt. eigenvalues -- 2.98556 3.00575 3.04936 3.06963 3.09817 Alpha virt. eigenvalues -- 3.12325 3.13888 3.15512 3.17285 3.19163 Alpha virt. eigenvalues -- 3.20002 3.21655 3.24260 3.24993 3.25530 Alpha virt. eigenvalues -- 3.28707 3.30573 3.31575 3.32180 3.34872 Alpha virt. eigenvalues -- 3.36817 3.39159 3.40817 3.42691 3.43182 Alpha virt. eigenvalues -- 3.44476 3.45706 3.46731 3.48356 3.49420 Alpha virt. eigenvalues -- 3.50062 3.51540 3.52020 3.53002 3.55422 Alpha virt. eigenvalues -- 3.55529 3.57904 3.58997 3.59662 3.61229 Alpha virt. eigenvalues -- 3.62195 3.64285 3.65230 3.65913 3.67223 Alpha virt. eigenvalues -- 3.68797 3.69893 3.70753 3.71455 3.72266 Alpha virt. eigenvalues -- 3.73571 3.74726 3.76779 3.77623 3.78546 Alpha virt. eigenvalues -- 3.80279 3.81055 3.82909 3.84027 3.86093 Alpha virt. eigenvalues -- 3.88398 3.88669 3.90096 3.92434 3.94742 Alpha virt. eigenvalues -- 3.95357 3.96329 3.97955 3.99303 3.99976 Alpha virt. eigenvalues -- 4.00554 4.01015 4.02087 4.04176 4.05092 Alpha virt. eigenvalues -- 4.05596 4.06686 4.08750 4.09501 4.10266 Alpha virt. eigenvalues -- 4.10940 4.13829 4.14468 4.16522 4.16910 Alpha virt. eigenvalues -- 4.19009 4.21809 4.23299 4.23683 4.26253 Alpha virt. eigenvalues -- 4.27441 4.28746 4.29404 4.33117 4.34663 Alpha virt. eigenvalues -- 4.34830 4.35677 4.37800 4.40301 4.40963 Alpha virt. eigenvalues -- 4.43050 4.44581 4.45687 4.46477 4.48225 Alpha virt. eigenvalues -- 4.50396 4.50847 4.52507 4.53566 4.55298 Alpha virt. eigenvalues -- 4.56145 4.56582 4.58451 4.61160 4.62045 Alpha virt. eigenvalues -- 4.63169 4.64178 4.65096 4.68069 4.70193 Alpha virt. eigenvalues -- 4.70767 4.72529 4.74049 4.76683 4.77252 Alpha virt. eigenvalues -- 4.78771 4.79818 4.82789 4.86005 4.88494 Alpha virt. eigenvalues -- 4.89696 4.91019 4.92389 4.94087 4.95664 Alpha virt. eigenvalues -- 4.97964 4.99359 5.00614 5.02259 5.03363 Alpha virt. eigenvalues -- 5.05054 5.06651 5.07601 5.08798 5.11561 Alpha virt. eigenvalues -- 5.13173 5.13937 5.16344 5.17161 5.18705 Alpha virt. eigenvalues -- 5.19212 5.20052 5.21067 5.23894 5.24207 Alpha virt. eigenvalues -- 5.27074 5.29050 5.30508 5.32369 5.34969 Alpha virt. eigenvalues -- 5.36580 5.37220 5.38346 5.42395 5.45555 Alpha virt. eigenvalues -- 5.49766 5.50284 5.53204 5.54344 5.55291 Alpha virt. eigenvalues -- 5.58497 5.61124 5.64469 5.65938 5.69020 Alpha virt. eigenvalues -- 5.73661 5.76804 5.79545 5.84217 5.86734 Alpha virt. eigenvalues -- 5.88446 5.90924 5.93091 5.93727 5.96991 Alpha virt. eigenvalues -- 5.98728 5.98763 6.02757 6.07871 6.09917 Alpha virt. eigenvalues -- 6.17409 6.19209 6.22416 6.24775 6.25654 Alpha virt. eigenvalues -- 6.29544 6.33865 6.34985 6.39405 6.41697 Alpha virt. eigenvalues -- 6.43205 6.44852 6.48974 6.51120 6.55119 Alpha virt. eigenvalues -- 6.57230 6.57802 6.60090 6.62505 6.63428 Alpha virt. eigenvalues -- 6.67312 6.69637 6.71151 6.72850 6.76113 Alpha virt. eigenvalues -- 6.77514 6.79455 6.80533 6.84091 6.88053 Alpha virt. eigenvalues -- 6.89646 6.95245 6.95466 6.97475 6.98184 Alpha virt. eigenvalues -- 7.03948 7.06409 7.09997 7.14124 7.15572 Alpha virt. eigenvalues -- 7.16047 7.23044 7.25137 7.26387 7.31336 Alpha virt. eigenvalues -- 7.36536 7.44383 7.47817 7.52347 7.69936 Alpha virt. eigenvalues -- 7.77882 7.82656 7.92552 8.11988 8.27729 Alpha virt. eigenvalues -- 8.32062 13.17954 14.71131 14.99453 15.62998 Alpha virt. eigenvalues -- 17.23654 17.37644 17.60991 18.26543 18.98021 Beta occ. eigenvalues -- -19.35737 -19.32081 -19.31879 -19.30318 -10.35944 Beta occ. eigenvalues -- -10.35734 -10.30300 -10.28930 -10.28188 -1.25794 Beta occ. eigenvalues -- -1.22557 -1.02814 -0.95954 -0.87571 -0.84211 Beta occ. eigenvalues -- -0.79932 -0.71748 -0.68177 -0.61462 -0.60408 Beta occ. eigenvalues -- -0.58181 -0.57307 -0.55018 -0.54317 -0.51727 Beta occ. eigenvalues -- -0.50452 -0.48505 -0.47929 -0.47562 -0.46502 Beta occ. eigenvalues -- -0.44381 -0.43326 -0.42725 -0.40089 -0.35814 Beta occ. eigenvalues -- -0.34558 Beta virt. eigenvalues -- -0.03031 0.02551 0.03577 0.03794 0.04176 Beta virt. eigenvalues -- 0.05354 0.05547 0.05872 0.06078 0.06687 Beta virt. eigenvalues -- 0.07893 0.07963 0.08450 0.10432 0.11106 Beta virt. eigenvalues -- 0.11309 0.11567 0.12056 0.12164 0.12622 Beta virt. eigenvalues -- 0.13221 0.13879 0.14009 0.14343 0.14665 Beta virt. eigenvalues -- 0.15264 0.15550 0.15714 0.16398 0.16909 Beta virt. eigenvalues -- 0.17821 0.18047 0.18998 0.19320 0.20049 Beta virt. eigenvalues -- 0.20288 0.20977 0.21377 0.21891 0.22595 Beta virt. eigenvalues -- 0.23117 0.23395 0.23727 0.24369 0.25242 Beta virt. eigenvalues -- 0.25458 0.26060 0.26774 0.27242 0.27606 Beta virt. eigenvalues -- 0.27848 0.28283 0.28792 0.29160 0.29450 Beta virt. eigenvalues -- 0.30660 0.31480 0.31757 0.32266 0.32770 Beta virt. eigenvalues -- 0.33278 0.33560 0.34020 0.34555 0.34935 Beta virt. eigenvalues -- 0.35439 0.35952 0.36522 0.36798 0.37404 Beta virt. eigenvalues -- 0.37978 0.38216 0.38438 0.39025 0.39201 Beta virt. eigenvalues -- 0.40395 0.40701 0.40985 0.41278 0.41550 Beta virt. eigenvalues -- 0.42309 0.42396 0.43648 0.43893 0.44192 Beta virt. eigenvalues -- 0.44705 0.45053 0.45784 0.46332 0.46434 Beta virt. eigenvalues -- 0.46920 0.47307 0.48055 0.49170 0.49910 Beta virt. eigenvalues -- 0.49976 0.50299 0.51034 0.51567 0.51941 Beta virt. eigenvalues -- 0.52949 0.53267 0.53652 0.54301 0.54779 Beta virt. eigenvalues -- 0.55762 0.55787 0.56098 0.56847 0.57481 Beta virt. eigenvalues -- 0.58360 0.59766 0.60222 0.60377 0.60835 Beta virt. eigenvalues -- 0.61463 0.62026 0.62389 0.63328 0.63612 Beta virt. eigenvalues -- 0.64173 0.64783 0.66365 0.67327 0.68449 Beta virt. eigenvalues -- 0.69219 0.70417 0.70680 0.71638 0.72418 Beta virt. eigenvalues -- 0.73732 0.74009 0.74926 0.75188 0.76069 Beta virt. eigenvalues -- 0.76655 0.77404 0.78185 0.78300 0.78907 Beta virt. eigenvalues -- 0.79845 0.80366 0.80987 0.81551 0.82123 Beta virt. eigenvalues -- 0.82723 0.82949 0.83366 0.84761 0.85199 Beta virt. eigenvalues -- 0.85553 0.86384 0.87147 0.87380 0.88105 Beta virt. eigenvalues -- 0.88950 0.89091 0.89537 0.90188 0.90734 Beta virt. eigenvalues -- 0.91262 0.92190 0.93174 0.93524 0.94170 Beta virt. eigenvalues -- 0.94887 0.95583 0.96962 0.97265 0.97836 Beta virt. eigenvalues -- 0.98364 0.98629 0.99168 0.99837 1.00561 Beta virt. eigenvalues -- 1.01072 1.01673 1.02158 1.03047 1.03246 Beta virt. eigenvalues -- 1.04291 1.04742 1.04949 1.05519 1.06540 Beta virt. eigenvalues -- 1.07374 1.08235 1.08707 1.09339 1.09931 Beta virt. eigenvalues -- 1.10354 1.10879 1.11741 1.12275 1.13153 Beta virt. eigenvalues -- 1.14190 1.14710 1.16232 1.16470 1.17336 Beta virt. eigenvalues -- 1.18404 1.18760 1.19396 1.20496 1.21362 Beta virt. eigenvalues -- 1.21780 1.22207 1.22623 1.24307 1.24772 Beta virt. eigenvalues -- 1.25169 1.26336 1.27132 1.28160 1.29922 Beta virt. eigenvalues -- 1.30310 1.30750 1.31688 1.32097 1.33399 Beta virt. eigenvalues -- 1.33907 1.34978 1.35307 1.36066 1.36528 Beta virt. eigenvalues -- 1.37919 1.38266 1.39325 1.40796 1.41400 Beta virt. eigenvalues -- 1.42253 1.42907 1.44357 1.44885 1.45999 Beta virt. eigenvalues -- 1.46505 1.47414 1.48245 1.48690 1.49535 Beta virt. eigenvalues -- 1.49838 1.51316 1.51738 1.52506 1.52936 Beta virt. eigenvalues -- 1.53750 1.54979 1.55496 1.55710 1.56040 Beta virt. eigenvalues -- 1.57732 1.58120 1.58338 1.60020 1.60875 Beta virt. eigenvalues -- 1.61385 1.61830 1.62448 1.63123 1.64208 Beta virt. eigenvalues -- 1.65195 1.65551 1.66322 1.67147 1.67828 Beta virt. eigenvalues -- 1.68610 1.69034 1.70793 1.71165 1.71828 Beta virt. eigenvalues -- 1.72632 1.73470 1.74165 1.75233 1.75721 Beta virt. eigenvalues -- 1.77321 1.78033 1.79146 1.80029 1.80232 Beta virt. eigenvalues -- 1.81221 1.81776 1.82895 1.83179 1.84283 Beta virt. eigenvalues -- 1.84956 1.85806 1.86406 1.86988 1.88536 Beta virt. eigenvalues -- 1.89122 1.90196 1.90383 1.91081 1.92667 Beta virt. eigenvalues -- 1.94015 1.95360 1.95620 1.96283 1.97547 Beta virt. eigenvalues -- 1.99747 1.99967 2.02467 2.03111 2.05078 Beta virt. eigenvalues -- 2.05914 2.06695 2.07133 2.07995 2.09580 Beta virt. eigenvalues -- 2.09824 2.10446 2.10955 2.11677 2.13649 Beta virt. eigenvalues -- 2.14495 2.15301 2.16684 2.17532 2.18179 Beta virt. eigenvalues -- 2.18737 2.19277 2.19822 2.21260 2.22271 Beta virt. eigenvalues -- 2.23050 2.23876 2.25407 2.27044 2.28053 Beta virt. eigenvalues -- 2.28525 2.29659 2.31376 2.32387 2.33517 Beta virt. eigenvalues -- 2.35235 2.37613 2.38033 2.39813 2.40067 Beta virt. eigenvalues -- 2.40864 2.42698 2.44079 2.44684 2.45572 Beta virt. eigenvalues -- 2.46351 2.48795 2.49637 2.51367 2.52678 Beta virt. eigenvalues -- 2.53222 2.56303 2.57598 2.58342 2.60042 Beta virt. eigenvalues -- 2.63059 2.64230 2.66076 2.68763 2.71901 Beta virt. eigenvalues -- 2.72415 2.73505 2.74171 2.77215 2.78893 Beta virt. eigenvalues -- 2.80191 2.82654 2.83062 2.84130 2.85929 Beta virt. eigenvalues -- 2.87998 2.89563 2.92400 2.94071 2.97126 Beta virt. eigenvalues -- 2.97938 2.98774 3.00679 3.05068 3.07177 Beta virt. eigenvalues -- 3.10060 3.12411 3.14119 3.15713 3.17394 Beta virt. eigenvalues -- 3.19709 3.20156 3.21902 3.24931 3.25175 Beta virt. eigenvalues -- 3.25717 3.28926 3.30773 3.31615 3.32748 Beta virt. eigenvalues -- 3.35171 3.36976 3.39219 3.41068 3.42734 Beta virt. eigenvalues -- 3.43344 3.44505 3.45800 3.46856 3.48395 Beta virt. eigenvalues -- 3.49485 3.50086 3.51637 3.52135 3.53055 Beta virt. eigenvalues -- 3.55501 3.55613 3.57966 3.59073 3.59710 Beta virt. eigenvalues -- 3.61281 3.62230 3.64385 3.65281 3.65983 Beta virt. eigenvalues -- 3.67248 3.68850 3.69964 3.70797 3.71530 Beta virt. eigenvalues -- 3.72342 3.73590 3.74822 3.76840 3.77675 Beta virt. eigenvalues -- 3.78641 3.80320 3.81085 3.83010 3.84047 Beta virt. eigenvalues -- 3.86131 3.88497 3.88824 3.90118 3.92493 Beta virt. eigenvalues -- 3.94775 3.95389 3.96383 3.98003 3.99403 Beta virt. eigenvalues -- 4.00055 4.00607 4.01094 4.02115 4.04264 Beta virt. eigenvalues -- 4.05195 4.05675 4.06766 4.08810 4.09569 Beta virt. eigenvalues -- 4.10387 4.11161 4.13904 4.14583 4.16563 Beta virt. eigenvalues -- 4.16971 4.19084 4.21894 4.23624 4.23764 Beta virt. eigenvalues -- 4.26371 4.27643 4.28862 4.29720 4.33412 Beta virt. eigenvalues -- 4.34783 4.35711 4.35885 4.38075 4.40572 Beta virt. eigenvalues -- 4.41335 4.43825 4.44605 4.45710 4.46796 Beta virt. eigenvalues -- 4.48427 4.50583 4.50909 4.52599 4.53793 Beta virt. eigenvalues -- 4.55331 4.56544 4.57117 4.59064 4.61435 Beta virt. eigenvalues -- 4.62490 4.63300 4.64293 4.65310 4.68493 Beta virt. eigenvalues -- 4.70361 4.71042 4.72670 4.74389 4.76961 Beta virt. eigenvalues -- 4.77425 4.78872 4.80169 4.82842 4.86136 Beta virt. eigenvalues -- 4.88732 4.89963 4.91179 4.92503 4.94146 Beta virt. eigenvalues -- 4.95777 4.98033 4.99412 5.00665 5.02299 Beta virt. eigenvalues -- 5.03416 5.05215 5.06691 5.07630 5.08878 Beta virt. eigenvalues -- 5.11581 5.13261 5.14039 5.16476 5.17214 Beta virt. eigenvalues -- 5.18751 5.19242 5.20087 5.21112 5.23925 Beta virt. eigenvalues -- 5.24246 5.27117 5.29101 5.30532 5.32466 Beta virt. eigenvalues -- 5.35003 5.36635 5.37257 5.38452 5.42422 Beta virt. eigenvalues -- 5.45598 5.49841 5.50305 5.53251 5.54468 Beta virt. eigenvalues -- 5.55353 5.58530 5.61255 5.64569 5.66100 Beta virt. eigenvalues -- 5.69044 5.74557 5.76867 5.79626 5.84380 Beta virt. eigenvalues -- 5.86823 5.88499 5.91070 5.93324 5.94541 Beta virt. eigenvalues -- 5.97060 5.99446 5.99947 6.02879 6.08751 Beta virt. eigenvalues -- 6.10399 6.17656 6.22672 6.23933 6.26868 Beta virt. eigenvalues -- 6.28635 6.30170 6.33926 6.35855 6.39649 Beta virt. eigenvalues -- 6.41823 6.43929 6.46899 6.49238 6.52841 Beta virt. eigenvalues -- 6.55422 6.57976 6.59362 6.60238 6.64094 Beta virt. eigenvalues -- 6.64362 6.67461 6.70525 6.72660 6.73486 Beta virt. eigenvalues -- 6.77500 6.80317 6.81895 6.83616 6.84366 Beta virt. eigenvalues -- 6.88181 6.91161 6.95444 6.97243 6.98179 Beta virt. eigenvalues -- 7.00387 7.04706 7.07936 7.10044 7.14403 Beta virt. eigenvalues -- 7.17855 7.18922 7.24087 7.25820 7.28600 Beta virt. eigenvalues -- 7.31438 7.38168 7.46530 7.48606 7.52561 Beta virt. eigenvalues -- 7.69946 7.78876 7.82661 7.93775 8.11995 Beta virt. eigenvalues -- 8.28561 8.32227 13.20868 14.71965 15.00068 Beta virt. eigenvalues -- 15.63012 17.23658 17.37638 17.61001 18.26554 Beta virt. eigenvalues -- 18.98025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374833 0.453173 -0.012715 0.010200 -0.029772 -0.009737 2 C 0.453173 6.431084 0.359096 0.480432 -0.205606 -0.243973 3 H -0.012715 0.359096 0.407921 -0.017481 0.000767 0.007480 4 H 0.010200 0.480432 -0.017481 0.382071 -0.039057 -0.045242 5 C -0.029772 -0.205606 0.000767 -0.039057 5.805329 0.220097 6 H -0.009737 -0.243973 0.007480 -0.045242 0.220097 0.715916 7 C 0.002668 0.062007 -0.032193 -0.008533 -0.136675 -0.087756 8 H 0.000965 -0.067012 -0.017215 -0.008207 -0.044242 0.017345 9 H -0.006223 -0.007863 -0.017253 0.006708 -0.113218 -0.039840 10 C 0.000262 -0.025699 0.010291 -0.001295 0.138860 0.038727 11 H 0.000037 0.007838 0.002005 0.000585 0.062376 0.012167 12 C -0.000831 -0.011179 -0.000395 -0.000714 -0.058158 -0.006174 13 H -0.000521 -0.004548 -0.000296 -0.000006 0.006201 -0.000796 14 H 0.000070 0.003503 0.000191 0.000259 0.008475 -0.002308 15 H 0.000204 0.000018 -0.000161 -0.000042 -0.014287 -0.004543 16 O -0.004253 0.055881 0.002446 0.003792 -0.236463 0.006306 17 O -0.002692 -0.021364 0.018723 -0.003527 -0.115401 -0.002318 18 H -0.000290 -0.007468 0.007086 -0.005130 0.010977 0.006494 19 O -0.000681 0.004032 0.000079 0.000384 0.004381 -0.029604 20 O 0.000616 -0.000681 -0.000085 -0.000151 -0.012227 0.004877 7 8 9 10 11 12 1 H 0.002668 0.000965 -0.006223 0.000262 0.000037 -0.000831 2 C 0.062007 -0.067012 -0.007863 -0.025699 0.007838 -0.011179 3 H -0.032193 -0.017215 -0.017253 0.010291 0.002005 -0.000395 4 H -0.008533 -0.008207 0.006708 -0.001295 0.000585 -0.000714 5 C -0.136675 -0.044242 -0.113218 0.138860 0.062376 -0.058158 6 H -0.087756 0.017345 -0.039840 0.038727 0.012167 -0.006174 7 C 6.050864 0.391326 0.421868 -0.142426 -0.206946 0.060074 8 H 0.391326 0.567013 -0.081871 -0.051707 -0.039858 0.026560 9 H 0.421868 -0.081871 0.865041 -0.295755 -0.123747 0.069450 10 C -0.142426 -0.051707 -0.295755 6.037388 0.541867 -0.309302 11 H -0.206946 -0.039858 -0.123747 0.541867 0.788866 -0.245153 12 C 0.060074 0.026560 0.069450 -0.309302 -0.245153 6.196759 13 H -0.028853 0.005892 0.007939 -0.045011 -0.007568 0.357015 14 H -0.012460 -0.014933 0.004533 0.032218 0.012567 0.361642 15 H 0.022221 0.005128 0.008068 -0.085703 -0.068503 0.494874 16 O 0.042647 0.015196 -0.013036 0.000667 -0.001161 -0.017604 17 O -0.014421 -0.052282 0.027767 0.000282 -0.003178 0.021114 18 H 0.014513 0.008458 -0.002348 -0.001151 -0.000160 -0.004227 19 O 0.001791 0.001378 0.014174 -0.067758 -0.065301 0.112211 20 O -0.001608 -0.001638 -0.014294 -0.137191 0.080885 0.007920 13 14 15 16 17 18 1 H -0.000521 0.000070 0.000204 -0.004253 -0.002692 -0.000290 2 C -0.004548 0.003503 0.000018 0.055881 -0.021364 -0.007468 3 H -0.000296 0.000191 -0.000161 0.002446 0.018723 0.007086 4 H -0.000006 0.000259 -0.000042 0.003792 -0.003527 -0.005130 5 C 0.006201 0.008475 -0.014287 -0.236463 -0.115401 0.010977 6 H -0.000796 -0.002308 -0.004543 0.006306 -0.002318 0.006494 7 C -0.028853 -0.012460 0.022221 0.042647 -0.014421 0.014513 8 H 0.005892 -0.014933 0.005128 0.015196 -0.052282 0.008458 9 H 0.007939 0.004533 0.008068 -0.013036 0.027767 -0.002348 10 C -0.045011 0.032218 -0.085703 0.000667 0.000282 -0.001151 11 H -0.007568 0.012567 -0.068503 -0.001161 -0.003178 -0.000160 12 C 0.357015 0.361642 0.494874 -0.017604 0.021114 -0.004227 13 H 0.421968 -0.006911 -0.031801 0.003223 0.004314 -0.001089 14 H -0.006911 0.345258 -0.007576 -0.008982 0.007471 -0.000274 15 H -0.031801 -0.007576 0.464816 -0.002169 0.003997 -0.000298 16 O 0.003223 -0.008982 -0.002169 8.775621 -0.113165 0.008233 17 O 0.004314 0.007471 0.003997 -0.113165 8.405864 0.140821 18 H -0.001089 -0.000274 -0.000298 0.008233 0.140821 0.673151 19 O 0.031585 -0.004591 0.005957 -0.004542 0.000189 0.000024 20 O 0.000619 -0.000500 -0.013489 0.001726 0.000091 0.000020 19 20 1 H -0.000681 0.000616 2 C 0.004032 -0.000681 3 H 0.000079 -0.000085 4 H 0.000384 -0.000151 5 C 0.004381 -0.012227 6 H -0.029604 0.004877 7 C 0.001791 -0.001608 8 H 0.001378 -0.001638 9 H 0.014174 -0.014294 10 C -0.067758 -0.137191 11 H -0.065301 0.080885 12 C 0.112211 0.007920 13 H 0.031585 0.000619 14 H -0.004591 -0.000500 15 H 0.005957 -0.013489 16 O -0.004542 0.001726 17 O 0.000189 0.000091 18 H 0.000024 0.000020 19 O 8.448625 -0.255993 20 O -0.255993 8.747676 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001222 -0.000313 0.000401 0.000466 0.001334 0.000595 2 C -0.000313 -0.008586 -0.001005 -0.001032 -0.006053 0.003019 3 H 0.000401 -0.001005 0.000553 -0.000174 -0.000455 0.000171 4 H 0.000466 -0.001032 -0.000174 -0.000243 -0.001536 -0.000149 5 C 0.001334 -0.006053 -0.000455 -0.001536 -0.013276 -0.004710 6 H 0.000595 0.003019 0.000171 -0.000149 -0.004710 -0.001321 7 C -0.002494 0.007066 0.000099 0.001662 -0.005188 0.000054 8 H -0.000441 0.001855 0.000465 0.000262 0.008249 0.000099 9 H -0.002602 0.001350 -0.001574 0.000132 0.004879 -0.000435 10 C 0.001564 0.001537 0.001026 0.000240 0.002517 -0.001170 11 H 0.000185 -0.000719 -0.000087 0.000003 -0.002264 -0.000320 12 C 0.000052 0.002030 0.000389 0.000138 0.011189 0.001570 13 H 0.000019 0.000183 0.000080 0.000082 0.006550 0.000650 14 H -0.000053 -0.000280 -0.000096 -0.000023 -0.003070 -0.000148 15 H 0.000032 0.000207 0.000062 -0.000001 0.000931 0.000133 16 O -0.000017 0.000301 -0.000035 0.000081 -0.000573 0.000332 17 O 0.000007 0.001236 0.000239 0.000213 0.001093 0.000000 18 H 0.000025 -0.000237 -0.000013 -0.000038 0.000041 -0.000021 19 O -0.000198 -0.001293 -0.000194 -0.000045 0.003342 0.001389 20 O 0.000025 0.000245 0.000006 -0.000001 -0.001137 0.000081 7 8 9 10 11 12 1 H -0.002494 -0.000441 -0.002602 0.001564 0.000185 0.000052 2 C 0.007066 0.001855 0.001350 0.001537 -0.000719 0.002030 3 H 0.000099 0.000465 -0.001574 0.001026 -0.000087 0.000389 4 H 0.001662 0.000262 0.000132 0.000240 0.000003 0.000138 5 C -0.005188 0.008249 0.004879 0.002517 -0.002264 0.011189 6 H 0.000054 0.000099 -0.000435 -0.001170 -0.000320 0.001570 7 C 0.071924 0.001900 0.027261 -0.064352 -0.051232 0.001971 8 H 0.001900 -0.002104 0.002999 -0.007457 -0.000684 -0.005729 9 H 0.027261 0.002999 0.031764 -0.054513 -0.016071 -0.004034 10 C -0.064352 -0.007457 -0.054513 0.043735 0.035518 0.028650 11 H -0.051232 -0.000684 -0.016071 0.035518 0.052302 0.009301 12 C 0.001971 -0.005729 -0.004034 0.028650 0.009301 -0.019101 13 H -0.009059 -0.001202 -0.002609 0.006854 0.007703 -0.008799 14 H 0.005173 0.001302 0.001737 -0.008986 -0.007059 0.009712 15 H 0.003475 -0.000492 0.000291 0.005161 -0.003080 -0.005185 16 O 0.000577 0.000042 -0.000044 0.000141 0.000133 -0.000552 17 O -0.001491 -0.000754 -0.000383 0.000586 0.000164 -0.000401 18 H -0.000137 0.000171 -0.000058 -0.000041 -0.000018 0.000129 19 O 0.018156 0.001550 0.020185 -0.008219 -0.025889 -0.015844 20 O -0.005123 -0.000344 -0.003561 -0.000606 0.010789 0.000859 13 14 15 16 17 18 1 H 0.000019 -0.000053 0.000032 -0.000017 0.000007 0.000025 2 C 0.000183 -0.000280 0.000207 0.000301 0.001236 -0.000237 3 H 0.000080 -0.000096 0.000062 -0.000035 0.000239 -0.000013 4 H 0.000082 -0.000023 -0.000001 0.000081 0.000213 -0.000038 5 C 0.006550 -0.003070 0.000931 -0.000573 0.001093 0.000041 6 H 0.000650 -0.000148 0.000133 0.000332 0.000000 -0.000021 7 C -0.009059 0.005173 0.003475 0.000577 -0.001491 -0.000137 8 H -0.001202 0.001302 -0.000492 0.000042 -0.000754 0.000171 9 H -0.002609 0.001737 0.000291 -0.000044 -0.000383 -0.000058 10 C 0.006854 -0.008986 0.005161 0.000141 0.000586 -0.000041 11 H 0.007703 -0.007059 -0.003080 0.000133 0.000164 -0.000018 12 C -0.008799 0.009712 -0.005185 -0.000552 -0.000401 0.000129 13 H 0.008248 -0.000593 -0.006257 -0.000425 -0.000323 0.000097 14 H -0.000593 -0.003654 0.004948 0.000222 0.000193 -0.000063 15 H -0.006257 0.004948 -0.002304 -0.000127 -0.000064 0.000017 16 O -0.000425 0.000222 -0.000127 0.000152 0.000302 -0.000113 17 O -0.000323 0.000193 -0.000064 0.000302 -0.000724 0.000219 18 H 0.000097 -0.000063 0.000017 -0.000113 0.000219 0.000006 19 O 0.006982 0.000295 -0.008620 -0.000599 -0.000064 0.000021 20 O -0.006428 0.001074 0.007986 0.000111 -0.000002 -0.000003 19 20 1 H -0.000198 0.000025 2 C -0.001293 0.000245 3 H -0.000194 0.000006 4 H -0.000045 -0.000001 5 C 0.003342 -0.001137 6 H 0.001389 0.000081 7 C 0.018156 -0.005123 8 H 0.001550 -0.000344 9 H 0.020185 -0.003561 10 C -0.008219 -0.000606 11 H -0.025889 0.010789 12 C -0.015844 0.000859 13 H 0.006982 -0.006428 14 H 0.000295 0.001074 15 H -0.008620 0.007986 16 O -0.000599 0.000111 17 O -0.000064 -0.000002 18 H 0.000021 -0.000003 19 O 0.448927 -0.156289 20 O -0.156289 0.866529 Mulliken charges and spin densities: 1 2 1 H 0.224686 -0.000193 2 C -1.261672 -0.000487 3 H 0.281709 -0.000141 4 H 0.244950 0.000036 5 C 0.747643 0.001863 6 H 0.442880 -0.000179 7 C -0.398108 0.000243 8 H 0.339704 -0.000309 9 H 0.289897 0.004715 10 C 0.362435 -0.017815 11 H 0.252382 0.008674 12 C -1.053881 0.006344 13 H 0.288644 0.001755 14 H 0.282348 0.000633 15 H 0.223288 -0.002885 16 O -0.514364 -0.000092 17 O -0.302285 0.000048 18 H 0.152658 -0.000015 19 O -0.196341 0.283594 20 O -0.406574 0.714213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.510326 -0.000785 5 C 1.190523 0.001684 7 C 0.231493 0.004648 10 C 0.614817 -0.009141 12 C -0.259601 0.005847 16 O -0.514364 -0.000092 17 O -0.149627 0.000032 19 O -0.196341 0.283594 20 O -0.406574 0.714213 Electronic spatial extent (au): = 1490.4568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3110 Y= -0.0883 Z= 1.2396 Tot= 3.5366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0778 YY= -54.1980 ZZ= -54.1805 XY= -3.3104 XZ= -3.3404 YZ= -0.4904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9257 YY= 0.9541 ZZ= 0.9716 XY= -3.3104 XZ= -3.3404 YZ= -0.4904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 63.4999 YYY= 0.9542 ZZZ= -2.2621 XYY= 2.1146 XXY= 18.2866 XXZ= 0.3819 XZZ= -2.7966 YZZ= 0.1996 YYZ= -0.9906 XYZ= 1.3956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1187.3218 YYYY= -447.2060 ZZZZ= -168.0335 XXXY= 48.2307 XXXZ= -30.5006 YYYX= 25.2619 YYYZ= -1.3625 ZZZX= 1.4970 ZZZY= 3.2283 XXYY= -267.9099 XXZZ= -232.0199 YYZZ= -102.5544 XXYZ= -10.8019 YYXZ= -4.6720 ZZXY= 6.5417 N-N= 4.957926875725D+02 E-N=-2.158524169953D+03 KE= 4.946865643452D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00796 -0.00284 -0.00266 2 C(13) 0.00017 0.19572 0.06984 0.06529 3 H(1) 0.00001 0.02332 0.00832 0.00778 4 H(1) 0.00000 -0.01297 -0.00463 -0.00433 5 C(13) -0.00022 -0.25015 -0.08926 -0.08344 6 H(1) 0.00009 0.42241 0.15073 0.14090 7 C(13) 0.00073 0.82529 0.29449 0.27529 8 H(1) -0.00013 -0.57671 -0.20579 -0.19237 9 H(1) -0.00006 -0.24921 -0.08893 -0.08313 10 C(13) -0.00949 -10.67108 -3.80771 -3.55949 11 H(1) 0.00255 11.38560 4.06266 3.79783 12 C(13) 0.00487 5.47177 1.95246 1.82519 13 H(1) -0.00019 -0.85145 -0.30382 -0.28401 14 H(1) -0.00016 -0.70872 -0.25289 -0.23640 15 H(1) -0.00019 -0.86197 -0.30757 -0.28752 16 O(17) 0.00008 -0.05000 -0.01784 -0.01668 17 O(17) -0.00007 0.04179 0.01491 0.01394 18 H(1) 0.00000 -0.01350 -0.00482 -0.00450 19 O(17) 0.04018 -24.35685 -8.69113 -8.12457 20 O(17) 0.03852 -23.35267 -8.33281 -7.78961 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001794 -0.000559 -0.001235 2 Atom 0.002328 -0.001039 -0.001288 3 Atom 0.001501 -0.000792 -0.000709 4 Atom 0.001490 -0.000711 -0.000780 5 Atom 0.005779 -0.002959 -0.002819 6 Atom 0.007440 -0.004143 -0.003296 7 Atom 0.008632 -0.005505 -0.003127 8 Atom 0.002390 -0.002065 -0.000325 9 Atom 0.004240 -0.003885 -0.000355 10 Atom 0.002992 0.001285 -0.004277 11 Atom -0.004040 -0.004655 0.008695 12 Atom -0.008748 0.022387 -0.013639 13 Atom 0.000204 0.003050 -0.003254 14 Atom -0.000503 0.002599 -0.002096 15 Atom -0.003784 0.011789 -0.008006 16 Atom 0.002811 -0.001272 -0.001540 17 Atom 0.001467 -0.000728 -0.000739 18 Atom 0.001047 -0.000436 -0.000611 19 Atom -0.815196 0.218295 0.596901 20 Atom -1.494110 0.444493 1.049617 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001439 0.000334 -0.000184 2 Atom -0.000882 0.000257 -0.000102 3 Atom -0.000317 0.000539 -0.000078 4 Atom -0.000483 -0.000239 0.000043 5 Atom 0.000055 0.000486 -0.000051 6 Atom -0.001650 -0.003417 0.000334 7 Atom 0.002515 0.005476 0.000728 8 Atom 0.001305 0.002983 0.000777 9 Atom -0.002589 0.006241 -0.001941 10 Atom 0.006888 0.009572 0.006730 11 Atom 0.003904 0.009439 0.010355 12 Atom 0.000598 0.002808 -0.003861 13 Atom 0.006452 -0.002407 -0.002735 14 Atom 0.003614 0.002082 0.002300 15 Atom 0.004702 0.000846 0.002072 16 Atom 0.001360 -0.000653 -0.000094 17 Atom 0.000824 0.000363 0.000110 18 Atom 0.000532 0.000045 0.000011 19 Atom 0.184090 -0.159411 -1.166761 20 Atom 0.290378 -0.332938 -2.226280 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.686 -0.245 -0.229 0.1153 0.4523 0.8844 1 H(1) Bbb -0.0012 -0.656 -0.234 -0.219 0.4231 0.7831 -0.4557 Bcc 0.0025 1.342 0.479 0.448 0.8987 -0.4268 0.1011 Baa -0.0013 -0.178 -0.064 -0.059 0.0508 0.4678 0.8823 2 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 0.2441 0.8509 -0.4652 Bcc 0.0026 0.344 0.123 0.115 0.9684 -0.2390 0.0709 Baa -0.0008 -0.447 -0.160 -0.149 -0.0449 0.7636 0.6442 3 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 -0.2552 -0.6322 0.7316 Bcc 0.0017 0.890 0.318 0.297 0.9658 -0.1315 0.2233 Baa -0.0008 -0.436 -0.155 -0.145 0.2262 0.8242 0.5192 4 H(1) Bbb -0.0008 -0.427 -0.152 -0.142 -0.0228 -0.5284 0.8487 Bcc 0.0016 0.862 0.308 0.288 0.9738 -0.2038 -0.1007 Baa -0.0030 -0.400 -0.143 -0.133 -0.0266 0.9270 0.3741 5 C(13) Bbb -0.0028 -0.379 -0.135 -0.126 -0.0498 -0.3750 0.9257 Bcc 0.0058 0.779 0.278 0.260 0.9984 0.0059 0.0562 Baa -0.0045 -2.386 -0.851 -0.796 0.2692 0.7836 0.5600 6 H(1) Bbb -0.0042 -2.232 -0.797 -0.745 0.1434 -0.6075 0.7812 Bcc 0.0087 4.618 1.648 1.540 0.9523 -0.1300 -0.2759 Baa -0.0060 -0.804 -0.287 -0.268 -0.2526 0.9361 0.2447 7 C(13) Bbb -0.0052 -0.698 -0.249 -0.233 -0.2990 -0.3160 0.9004 Bcc 0.0112 1.502 0.536 0.501 0.9202 0.1543 0.3597 Baa -0.0024 -1.293 -0.461 -0.431 -0.3270 0.9377 0.1174 8 H(1) Bbb -0.0022 -1.190 -0.425 -0.397 -0.4678 -0.2685 0.8420 Bcc 0.0047 2.483 0.886 0.828 0.8211 0.2204 0.5265 Baa -0.0048 -2.561 -0.914 -0.854 -0.3108 0.6302 0.7115 9 H(1) Bbb -0.0046 -2.444 -0.872 -0.815 0.5197 0.7394 -0.4279 Bcc 0.0094 5.006 1.786 1.670 0.7958 -0.2368 0.5573 Baa -0.0112 -1.504 -0.537 -0.502 -0.4816 -0.1948 0.8545 10 C(13) Bbb -0.0046 -0.621 -0.221 -0.207 -0.5667 0.8130 -0.1340 Bcc 0.0158 2.124 0.758 0.709 0.6685 0.5488 0.5019 Baa -0.0108 -5.739 -2.048 -1.914 0.3814 0.7263 -0.5718 11 H(1) Bbb -0.0081 -4.321 -1.542 -1.441 0.8304 -0.5410 -0.1332 Bcc 0.0189 10.060 3.590 3.356 0.4061 0.4240 0.8095 Baa -0.0153 -2.052 -0.732 -0.685 -0.3999 0.0997 0.9111 12 C(13) Bbb -0.0075 -1.007 -0.359 -0.336 0.9165 0.0331 0.3987 Bcc 0.0228 3.059 1.092 1.021 0.0095 0.9945 -0.1046 Baa -0.0050 -2.676 -0.955 -0.893 0.7970 -0.5663 0.2101 13 H(1) Bbb -0.0043 -2.281 -0.814 -0.761 0.0010 0.3490 0.9371 Bcc 0.0093 4.957 1.769 1.653 0.6040 0.7466 -0.2787 Baa -0.0035 -1.889 -0.674 -0.630 -0.6231 0.0751 0.7786 14 H(1) Bbb -0.0026 -1.381 -0.493 -0.460 -0.5746 0.6314 -0.5208 Bcc 0.0061 3.269 1.167 1.091 0.5307 0.7718 0.3502 Baa -0.0083 -4.406 -1.572 -1.470 -0.1058 -0.0776 0.9914 15 H(1) Bbb -0.0051 -2.706 -0.966 -0.903 0.9575 -0.2769 0.0805 Bcc 0.0133 7.113 2.538 2.372 0.2683 0.9578 0.1036 Baa -0.0018 0.127 0.045 0.042 -0.3060 0.7409 -0.5978 16 O(17) Bbb -0.0016 0.112 0.040 0.037 -0.0713 0.6084 0.7905 Bcc 0.0033 -0.240 -0.085 -0.080 0.9494 0.2845 -0.1333 Baa -0.0010 0.073 0.026 0.024 -0.3223 0.9455 0.0474 17 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.1249 -0.0921 0.9879 Bcc 0.0018 -0.130 -0.046 -0.043 0.9384 0.3124 0.1478 Baa -0.0006 -0.328 -0.117 -0.109 -0.1374 0.3512 0.9262 18 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.2743 0.8850 -0.3763 Bcc 0.0012 0.651 0.232 0.217 0.9518 0.3058 0.0252 Baa -0.8557 61.915 22.093 20.653 0.9068 -0.3716 -0.1990 19 O(17) Bbb -0.7578 54.835 19.567 18.291 0.4098 0.6668 0.6225 Bcc 1.6135 -116.750 -41.659 -38.944 -0.0986 -0.6460 0.7569 Baa -1.5372 111.230 39.690 37.102 0.9953 -0.0582 0.0780 20 O(17) Bbb -1.4997 108.516 38.721 36.197 -0.0074 0.7537 0.6572 Bcc 3.0369 -219.746 -78.411 -73.299 -0.0970 -0.6547 0.7497 --------------------------------------------------------------------------------- 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 0.001047097 0.003874820 -0.000673118 2 6 -0.000647977 0.000553064 -0.000083881 3 1 -0.002343142 -0.000381944 -0.002928549 4 1 -0.002742403 0.000697298 0.003009690 5 6 0.001640428 0.004759206 -0.001448139 6 1 0.001393765 0.000770032 0.003127698 7 6 -0.000123550 0.000054986 -0.000596038 8 1 -0.001612557 -0.001751292 -0.002710319 9 1 0.000749813 0.003341935 -0.001974879 10 6 -0.002641560 -0.003279797 -0.004259947 11 1 0.002269601 0.000303246 -0.002646588 12 6 0.000393179 -0.000879536 0.000867906 13 1 -0.001431845 -0.000818762 0.003158804 14 1 -0.001587975 -0.002952478 -0.002098492 15 1 0.003504016 -0.001603338 0.000656597 16 8 0.005786671 0.000348853 0.015303580 17 8 0.000976190 -0.007426691 -0.016977346 18 1 -0.010604750 -0.001216903 0.005055885 19 8 -0.015179136 0.007360383 0.004109280 20 8 0.021154134 -0.001753083 0.001107858 ------------------------------------------------------------------- Cartesian Forces: Max 0.021154134 RMS 0.005347422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021197911 RMS 0.003930978 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 --- 0.00269 0.00364 0.00391 0.00464 0.00466 Eigenvalues --- 0.00598 0.01147 0.03116 0.03652 0.03743 Eigenvalues --- 0.04569 0.04723 0.04739 0.05545 0.05600 Eigenvalues --- 0.05691 0.05846 0.07664 0.08146 0.09027 Eigenvalues --- 0.12697 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17458 0.17512 Eigenvalues --- 0.19449 0.20424 0.22012 0.25000 0.25000 Eigenvalues --- 0.28734 0.29386 0.29577 0.30110 0.33936 Eigenvalues --- 0.33979 0.34119 0.34141 0.34158 0.34170 Eigenvalues --- 0.34213 0.34225 0.34264 0.34322 0.34528 Eigenvalues --- 0.36614 0.39426 0.52641 0.61464 RFO step: Lambda=-3.83267945D-03 EMin= 2.68739378D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04224281 RMS(Int)= 0.00117420 Iteration 2 RMS(Cart)= 0.00107268 RMS(Int)= 0.00001634 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07093 -0.00403 0.00000 -0.01167 -0.01167 2.05925 R2 2.06973 -0.00369 0.00000 -0.01068 -0.01068 2.05905 R3 2.07045 -0.00410 0.00000 -0.01187 -0.01187 2.05857 R4 2.88814 -0.00666 0.00000 -0.02222 -0.02222 2.86592 R5 2.07439 -0.00345 0.00000 -0.01006 -0.01006 2.06433 R6 2.90562 -0.00705 0.00000 -0.02422 -0.02422 2.88140 R7 2.72341 -0.00974 0.00000 -0.02446 -0.02446 2.69894 R8 2.07130 -0.00359 0.00000 -0.01040 -0.01040 2.06090 R9 2.07366 -0.00394 0.00000 -0.01146 -0.01146 2.06220 R10 2.89205 -0.00745 0.00000 -0.02501 -0.02501 2.86704 R11 2.06952 -0.00346 0.00000 -0.00999 -0.00999 2.05953 R12 2.87744 -0.00676 0.00000 -0.02218 -0.02218 2.85526 R13 2.80187 -0.00956 0.00000 -0.02761 -0.02761 2.77427 R14 2.06448 -0.00347 0.00000 -0.00993 -0.00993 2.05456 R15 2.07064 -0.00391 0.00000 -0.01132 -0.01132 2.05932 R16 2.06791 -0.00388 0.00000 -0.01119 -0.01119 2.05671 R17 2.76433 -0.01756 0.00000 -0.04745 -0.04745 2.71687 R18 1.83991 -0.01179 0.00000 -0.02223 -0.02223 1.81767 R19 2.49800 -0.02120 0.00000 -0.03427 -0.03427 2.46373 A1 1.88730 0.00067 0.00000 0.00347 0.00346 1.89075 A2 1.88667 0.00057 0.00000 0.00466 0.00466 1.89133 A3 1.92258 -0.00052 0.00000 -0.00290 -0.00291 1.91967 A4 1.89927 0.00059 0.00000 0.00308 0.00307 1.90235 A5 1.94231 -0.00090 0.00000 -0.00611 -0.00612 1.93619 A6 1.92438 -0.00033 0.00000 -0.00173 -0.00174 1.92264 A7 1.90912 0.00050 0.00000 0.00605 0.00607 1.91518 A8 1.96327 -0.00080 0.00000 -0.00751 -0.00755 1.95573 A9 1.95255 -0.00010 0.00000 -0.00406 -0.00412 1.94843 A10 1.91950 0.00006 0.00000 0.00171 0.00173 1.92124 A11 1.74620 0.00027 0.00000 0.00878 0.00879 1.75499 A12 1.96084 0.00022 0.00000 -0.00263 -0.00269 1.95814 A13 1.89664 0.00053 0.00000 -0.00148 -0.00153 1.89511 A14 1.88495 0.00062 0.00000 0.00387 0.00390 1.88884 A15 2.04313 -0.00237 0.00000 -0.01214 -0.01216 2.03097 A16 1.86112 -0.00017 0.00000 0.00496 0.00495 1.86607 A17 1.89033 0.00063 0.00000 -0.00029 -0.00035 1.88998 A18 1.87975 0.00092 0.00000 0.00665 0.00666 1.88641 A19 1.90434 0.00053 0.00000 0.00334 0.00334 1.90769 A20 2.04928 -0.00183 0.00000 -0.01224 -0.01225 2.03702 A21 1.83609 0.00064 0.00000 0.00068 0.00063 1.83672 A22 1.92262 0.00060 0.00000 0.00391 0.00391 1.92653 A23 1.82897 0.00000 0.00000 0.00742 0.00741 1.83638 A24 1.90825 0.00024 0.00000 -0.00111 -0.00115 1.90710 A25 1.94877 -0.00103 0.00000 -0.00688 -0.00689 1.94188 A26 1.91125 -0.00055 0.00000 -0.00338 -0.00339 1.90786 A27 1.91300 -0.00026 0.00000 -0.00098 -0.00099 1.91202 A28 1.88162 0.00065 0.00000 0.00276 0.00274 1.88436 A29 1.91105 0.00069 0.00000 0.00423 0.00423 1.91528 A30 1.89726 0.00055 0.00000 0.00460 0.00460 1.90185 A31 1.89498 -0.00295 0.00000 -0.01161 -0.01161 1.88336 A32 1.74489 -0.00077 0.00000 -0.00472 -0.00472 1.74016 A33 1.95928 -0.00386 0.00000 -0.01520 -0.01520 1.94408 D1 -1.01812 0.00013 0.00000 0.00209 0.00210 -1.01602 D2 1.12035 0.00002 0.00000 0.00350 0.00348 1.12384 D3 -2.93646 -0.00042 0.00000 -0.00966 -0.00964 -2.94610 D4 -3.11116 0.00023 0.00000 0.00362 0.00362 -3.10754 D5 -0.97269 0.00012 0.00000 0.00502 0.00501 -0.96768 D6 1.25368 -0.00033 0.00000 -0.00813 -0.00812 1.24556 D7 1.06272 0.00031 0.00000 0.00494 0.00495 1.06767 D8 -3.08199 0.00020 0.00000 0.00635 0.00633 -3.07566 D9 -0.85562 -0.00025 0.00000 -0.00681 -0.00680 -0.86242 D10 1.29383 -0.00003 0.00000 -0.01071 -0.01072 1.28312 D11 -0.71868 -0.00044 0.00000 -0.01782 -0.01782 -0.73650 D12 -2.84221 -0.00049 0.00000 -0.02125 -0.02123 -2.86344 D13 -2.85674 0.00010 0.00000 -0.00690 -0.00691 -2.86365 D14 1.41393 -0.00030 0.00000 -0.01401 -0.01401 1.39992 D15 -0.70960 -0.00036 0.00000 -0.01743 -0.01742 -0.72702 D16 -0.92814 0.00059 0.00000 0.00328 0.00326 -0.92488 D17 -2.94065 0.00018 0.00000 -0.00383 -0.00384 -2.94449 D18 1.21900 0.00012 0.00000 -0.00725 -0.00725 1.21175 D19 -1.15925 0.00050 0.00000 0.00495 0.00495 -1.15430 D20 3.10381 -0.00018 0.00000 -0.00506 -0.00506 3.09875 D21 1.06843 -0.00049 0.00000 -0.01080 -0.01080 1.05764 D22 3.04678 0.00048 0.00000 0.02143 0.02142 3.06821 D23 -1.03384 0.00030 0.00000 0.01995 0.01993 -1.01391 D24 1.09251 -0.00007 0.00000 0.01118 0.01117 1.10368 D25 -1.08602 -0.00003 0.00000 0.01035 0.01036 -1.07566 D26 1.11654 -0.00021 0.00000 0.00887 0.00887 1.12541 D27 -3.04029 -0.00057 0.00000 0.00010 0.00011 -3.04018 D28 0.92055 0.00057 0.00000 0.01942 0.01943 0.93998 D29 3.12311 0.00039 0.00000 0.01794 0.01794 3.14106 D30 -1.03372 0.00002 0.00000 0.00917 0.00918 -1.02454 D31 1.03737 -0.00004 0.00000 -0.00008 -0.00006 1.03730 D32 -1.04526 0.00015 0.00000 0.00302 0.00303 -1.04223 D33 -3.12511 -0.00004 0.00000 0.00005 0.00006 -3.12505 D34 -3.05225 -0.00027 0.00000 -0.00198 -0.00197 -3.05423 D35 1.14831 -0.00008 0.00000 0.00113 0.00112 1.14943 D36 -0.93154 -0.00027 0.00000 -0.00185 -0.00185 -0.93339 D37 -1.05127 0.00020 0.00000 0.00847 0.00847 -1.04281 D38 -3.13390 0.00039 0.00000 0.01157 0.01156 -3.12234 D39 1.06944 0.00020 0.00000 0.00860 0.00859 1.07803 D40 2.79789 0.00104 0.00000 0.02740 0.02742 2.82531 D41 0.79074 0.00018 0.00000 0.02024 0.02024 0.81098 D42 -1.26978 -0.00064 0.00000 0.01224 0.01222 -1.25756 D43 2.09191 -0.00104 0.00000 -0.12290 -0.12290 1.96901 Item Value Threshold Converged? Maximum Force 0.021198 0.000450 NO RMS Force 0.003931 0.000300 NO Maximum Displacement 0.191140 0.001800 NO RMS Displacement 0.042483 0.001200 NO Predicted change in Energy=-1.974603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.733245 -2.581098 0.186994 2 6 0 2.143419 -1.589754 -0.003950 3 1 0 2.704698 -1.275855 0.875633 4 1 0 2.822880 -1.657091 -0.852760 5 6 0 1.022395 -0.614596 -0.307900 6 1 0 0.451978 -0.965722 -1.170840 7 6 0 0.095830 -0.416944 0.886812 8 1 0 0.612971 0.189713 1.631055 9 1 0 -0.086151 -1.391691 1.342467 10 6 0 -1.247631 0.226278 0.598394 11 1 0 -1.842170 0.243731 1.511635 12 6 0 -1.222037 1.595896 -0.039122 13 1 0 -0.706585 1.575718 -0.996179 14 1 0 -0.690866 2.287667 0.614218 15 1 0 -2.241046 1.952125 -0.177908 16 8 0 1.524033 0.623862 -0.812271 17 8 0 2.268255 1.260826 0.240065 18 1 0 3.153008 1.211046 -0.134007 19 8 0 -1.940314 -0.710842 -0.294495 20 8 0 -3.223637 -0.482434 -0.320361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089709 0.000000 3 H 1.766805 1.089602 0.000000 4 H 1.766970 1.089349 1.773880 0.000000 5 C 2.148803 1.516579 2.160591 2.150678 0.000000 6 H 2.468765 2.147561 3.059245 2.490049 1.092397 7 C 2.802576 2.522213 2.746642 3.464229 1.524771 8 H 3.319295 2.860422 2.663433 3.803120 2.138712 9 H 2.461709 2.612097 2.831994 3.654028 2.134587 10 C 4.115365 3.893585 4.237235 4.714020 2.584851 11 H 4.745305 4.641506 4.836077 5.564727 3.500452 12 C 5.121728 4.634209 4.950048 5.254074 3.161644 13 H 4.963042 4.373472 4.824107 4.788398 2.874123 14 H 5.455612 4.842488 4.929187 5.482660 3.494095 15 H 6.039723 5.639034 5.999183 6.255016 4.153915 16 O 3.363639 2.436620 2.802127 2.625146 1.428219 17 O 3.879359 2.863727 2.651260 3.164825 2.317248 18 H 4.061911 2.980044 2.721219 2.975198 2.811177 19 O 4.150268 4.187335 4.823336 4.888258 2.964302 20 O 5.406707 5.489223 6.099596 6.182528 4.248107 6 7 8 9 10 6 H 0.000000 7 C 2.159151 0.000000 8 H 3.035056 1.090580 0.000000 9 H 2.605330 1.091270 1.752967 0.000000 10 C 2.727586 1.517170 2.128277 2.126147 0.000000 11 H 3.731161 2.140733 2.458637 2.405582 1.089858 12 C 3.262667 2.577916 2.852033 3.482053 1.510938 13 H 2.798516 2.856612 3.250323 3.828802 2.157865 14 H 3.882920 2.829863 2.671210 3.799171 2.135314 15 H 4.092936 3.493868 3.811018 4.258664 2.137304 16 O 1.950551 2.451515 2.643551 3.361256 3.135310 17 O 3.201098 2.820040 2.412903 3.714076 3.682409 18 H 3.620622 3.610922 3.257354 4.409804 4.568566 19 O 2.560470 2.372287 3.322349 2.565369 1.468078 20 O 3.803555 3.532764 4.356532 3.665456 2.291503 11 12 13 14 15 11 H 0.000000 12 C 2.148897 0.000000 13 H 3.058247 1.087225 0.000000 14 H 2.511679 1.089745 1.760823 0.000000 15 H 2.435625 1.088366 1.779275 1.772882 0.000000 16 O 4.108084 3.013886 2.432182 3.115910 4.042588 17 O 4.421195 3.517436 3.236840 3.154487 4.581091 18 H 5.347489 4.392964 3.971497 4.061320 5.444901 19 O 2.045226 2.429439 2.691246 3.373120 2.682430 20 O 2.406653 2.899130 3.320884 3.868053 2.629232 16 17 18 19 20 16 O 0.000000 17 O 1.437706 0.000000 18 H 1.859673 0.961871 0.000000 19 O 3.748496 4.678170 5.446222 0.000000 20 O 4.899616 5.789120 6.600319 1.303748 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.742882 -2.582594 0.175378 2 6 0 2.151096 -1.589539 -0.010818 3 1 0 2.710867 -1.278303 0.870670 4 1 0 2.831502 -1.651682 -0.859268 5 6 0 1.028259 -0.615470 -0.311546 6 1 0 0.459415 -0.964026 -1.176565 7 6 0 0.100144 -0.425068 0.883140 8 1 0 0.615273 0.179423 1.630533 9 1 0 -0.080164 -1.402198 1.334333 10 6 0 -1.244428 0.216523 0.596271 11 1 0 -1.839865 0.228681 1.509014 12 6 0 -1.221188 1.588982 -0.035195 13 1 0 -0.704792 1.574122 -0.991841 14 1 0 -0.692126 2.279016 0.621684 15 1 0 -2.240832 1.943624 -0.173385 16 8 0 1.527700 0.626270 -0.809992 17 8 0 2.269554 1.260202 0.245841 18 1 0 3.154764 1.213972 -0.127604 19 8 0 -1.934247 -0.718152 -0.301386 20 8 0 -3.218035 -0.492395 -0.327471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8300003 0.9541667 0.8057132 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 502.1648894941 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 = 502.1525074498 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002782 -0.000415 -0.001642 Ang= -0.37 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) = -497.864058214 A.U. after 16 cycles NFock= 16 Conv=0.83D-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 0.000400014 0.000033646 0.000070206 2 6 0.000178612 -0.000990950 -0.000450729 3 1 -0.000082711 -0.000236315 0.000176739 4 1 0.000248709 -0.000308284 -0.000023576 5 6 -0.000368022 0.001169037 -0.002167498 6 1 -0.000237784 -0.000825097 0.000405156 7 6 -0.000165040 0.000300365 0.001156322 8 1 0.000068513 -0.000534380 0.000090916 9 1 0.000086036 0.000030918 -0.000044213 10 6 -0.000024571 -0.002947153 -0.002093674 11 1 -0.000149597 0.000083386 0.000091913 12 6 -0.000498059 0.001119104 0.000190706 13 1 -0.000463724 0.000282921 0.000231564 14 1 0.000052188 0.000135319 -0.000301935 15 1 0.000136227 0.000236896 0.000029026 16 8 0.002147978 0.000886515 0.006335783 17 8 -0.000189804 -0.000939614 -0.007180533 18 1 0.000671666 0.001262347 0.002161682 19 8 -0.004947253 0.003160335 0.002568742 20 8 0.003136621 -0.001919002 -0.001246597 ------------------------------------------------------------------- Cartesian Forces: Max 0.007180533 RMS 0.001763307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007436183 RMS 0.001320968 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=-1.97D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2459D-01 Trust test= 9.26D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00364 0.00391 0.00464 0.00480 Eigenvalues --- 0.00597 0.01149 0.03203 0.03724 0.03889 Eigenvalues --- 0.04541 0.04750 0.04871 0.05596 0.05652 Eigenvalues --- 0.05715 0.05874 0.07616 0.08051 0.08898 Eigenvalues --- 0.12612 0.15663 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16182 0.17192 0.17348 Eigenvalues --- 0.19457 0.20309 0.22105 0.23709 0.25074 Eigenvalues --- 0.28904 0.29455 0.29878 0.30994 0.33940 Eigenvalues --- 0.33995 0.34120 0.34139 0.34155 0.34172 Eigenvalues --- 0.34204 0.34219 0.34313 0.34497 0.35236 Eigenvalues --- 0.36462 0.41939 0.52613 0.58540 RFO step: Lambda=-7.90679054D-04 EMin= 2.70915950D-03 Quartic linear search produced a step of -0.06000. Iteration 1 RMS(Cart)= 0.04169512 RMS(Int)= 0.00039847 Iteration 2 RMS(Cart)= 0.00076087 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 -0.00017 0.00070 -0.00364 -0.00294 2.05631 R2 2.05905 0.00003 0.00064 -0.00282 -0.00218 2.05687 R3 2.05857 0.00019 0.00071 -0.00270 -0.00199 2.05658 R4 2.86592 0.00147 0.00133 -0.00139 -0.00006 2.86586 R5 2.06433 0.00007 0.00060 -0.00255 -0.00194 2.06239 R6 2.88140 0.00221 0.00145 0.00060 0.00205 2.88345 R7 2.69894 0.00151 0.00147 -0.00307 -0.00160 2.69734 R8 2.06090 -0.00020 0.00062 -0.00339 -0.00276 2.05813 R9 2.06220 -0.00006 0.00069 -0.00329 -0.00260 2.05960 R10 2.86704 0.00261 0.00150 0.00150 0.00300 2.87004 R11 2.05953 0.00016 0.00060 -0.00228 -0.00168 2.05785 R12 2.85526 0.00153 0.00133 -0.00127 0.00006 2.85532 R13 2.77427 -0.00074 0.00166 -0.00955 -0.00789 2.76637 R14 2.05456 -0.00043 0.00060 -0.00387 -0.00327 2.05129 R15 2.05932 -0.00007 0.00068 -0.00327 -0.00259 2.05673 R16 2.05671 -0.00005 0.00067 -0.00319 -0.00252 2.05419 R17 2.71687 -0.00328 0.00285 -0.02132 -0.01848 2.69840 R18 1.81767 -0.00029 0.00133 -0.00655 -0.00522 1.81245 R19 2.46373 -0.00340 0.00206 -0.01450 -0.01244 2.45128 A1 1.89075 -0.00034 -0.00021 -0.00214 -0.00235 1.88841 A2 1.89133 -0.00038 -0.00028 -0.00065 -0.00094 1.89040 A3 1.91967 0.00039 0.00017 0.00105 0.00122 1.92089 A4 1.90235 -0.00013 -0.00018 0.00089 0.00070 1.90305 A5 1.93619 0.00001 0.00037 -0.00175 -0.00138 1.93481 A6 1.92264 0.00042 0.00010 0.00256 0.00266 1.92530 A7 1.91518 -0.00009 -0.00036 -0.00734 -0.00776 1.90743 A8 1.95573 -0.00030 0.00045 -0.00312 -0.00272 1.95301 A9 1.94843 -0.00075 0.00025 -0.00111 -0.00087 1.94756 A10 1.92124 -0.00049 -0.00010 -0.00745 -0.00763 1.91361 A11 1.75499 0.00015 -0.00053 0.00715 0.00665 1.76164 A12 1.95814 0.00149 0.00016 0.01220 0.01237 1.97052 A13 1.89511 -0.00091 0.00009 0.00008 0.00009 1.89520 A14 1.88884 -0.00096 -0.00023 -0.00684 -0.00705 1.88180 A15 2.03097 0.00293 0.00073 0.01080 0.01150 2.04247 A16 1.86607 0.00029 -0.00030 -0.00334 -0.00364 1.86244 A17 1.88998 -0.00042 0.00002 0.00473 0.00470 1.89468 A18 1.88641 -0.00110 -0.00040 -0.00656 -0.00692 1.87949 A19 1.90769 -0.00052 -0.00020 -0.00601 -0.00620 1.90149 A20 2.03702 0.00096 0.00074 0.00436 0.00504 2.04207 A21 1.83672 0.00031 -0.00004 0.00785 0.00777 1.84449 A22 1.92653 -0.00048 -0.00023 -0.00714 -0.00736 1.91917 A23 1.83638 -0.00012 -0.00044 -0.00290 -0.00332 1.83306 A24 1.90710 -0.00020 0.00007 0.00395 0.00396 1.91105 A25 1.94188 0.00036 0.00041 0.00023 0.00065 1.94253 A26 1.90786 0.00032 0.00020 0.00109 0.00129 1.90916 A27 1.91202 0.00019 0.00006 0.00062 0.00068 1.91270 A28 1.88436 -0.00030 -0.00016 -0.00062 -0.00078 1.88358 A29 1.91528 -0.00032 -0.00025 -0.00104 -0.00130 1.91398 A30 1.90185 -0.00026 -0.00028 -0.00030 -0.00058 1.90127 A31 1.88336 0.00744 0.00070 0.02470 0.02540 1.90876 A32 1.74016 0.00468 0.00028 0.02605 0.02633 1.76649 A33 1.94408 0.00461 0.00091 0.01313 0.01404 1.95812 D1 -1.01602 0.00017 -0.00013 0.01089 0.01075 -1.00526 D2 1.12384 -0.00073 -0.00021 -0.00599 -0.00618 1.11766 D3 -2.94610 0.00044 0.00058 0.00700 0.00757 -2.93853 D4 -3.10754 0.00033 -0.00022 0.01400 0.01377 -3.09377 D5 -0.96768 -0.00057 -0.00030 -0.00288 -0.00317 -0.97085 D6 1.24556 0.00060 0.00049 0.01010 0.01058 1.25615 D7 1.06767 0.00021 -0.00030 0.01233 0.01203 1.07970 D8 -3.07566 -0.00069 -0.00038 -0.00454 -0.00491 -3.08057 D9 -0.86242 0.00048 0.00041 0.00844 0.00884 -0.85357 D10 1.28312 -0.00011 0.00064 0.04087 0.04150 1.32462 D11 -0.73650 0.00054 0.00107 0.04840 0.04945 -0.68704 D12 -2.86344 0.00070 0.00127 0.05491 0.05618 -2.80726 D13 -2.86365 -0.00078 0.00041 0.02401 0.02444 -2.83921 D14 1.39992 -0.00014 0.00084 0.03154 0.03239 1.43231 D15 -0.72702 0.00002 0.00105 0.03804 0.03912 -0.68790 D16 -0.92488 -0.00006 -0.00020 0.03506 0.03485 -0.89003 D17 -2.94449 0.00058 0.00023 0.04259 0.04280 -2.90169 D18 1.21175 0.00075 0.00043 0.04910 0.04953 1.26128 D19 -1.15430 0.00002 -0.00030 0.01051 0.01019 -1.14410 D20 3.09875 0.00035 0.00030 0.01557 0.01591 3.11465 D21 1.05764 0.00021 0.00065 0.01516 0.01579 1.07343 D22 3.06821 -0.00016 -0.00129 0.00315 0.00183 3.07004 D23 -1.01391 -0.00051 -0.00120 -0.00846 -0.00969 -1.02360 D24 1.10368 0.00006 -0.00067 0.00526 0.00458 1.10827 D25 -1.07566 0.00038 -0.00062 0.01470 0.01409 -1.06157 D26 1.12541 0.00003 -0.00053 0.00309 0.00256 1.12797 D27 -3.04018 0.00059 -0.00001 0.01681 0.01684 -3.02334 D28 0.93998 -0.00007 -0.00117 0.00981 0.00864 0.94862 D29 3.14106 -0.00042 -0.00108 -0.00180 -0.00289 3.13816 D30 -1.02454 0.00015 -0.00055 0.01192 0.01139 -1.01315 D31 1.03730 0.00057 0.00000 0.02979 0.02980 1.06710 D32 -1.04223 0.00051 -0.00018 0.02971 0.02953 -1.01269 D33 -3.12505 0.00052 0.00000 0.02905 0.02905 -3.09600 D34 -3.05423 0.00020 0.00012 0.01871 0.01883 -3.03539 D35 1.14943 0.00014 -0.00007 0.01863 0.01857 1.16800 D36 -0.93339 0.00015 0.00011 0.01797 0.01808 -0.91531 D37 -1.04281 -0.00033 -0.00051 0.01348 0.01296 -1.02984 D38 -3.12234 -0.00039 -0.00069 0.01340 0.01270 -3.10964 D39 1.07803 -0.00038 -0.00052 0.01274 0.01222 1.09025 D40 2.82531 -0.00047 -0.00164 0.01570 0.01404 2.83935 D41 0.81098 0.00003 -0.00121 0.02031 0.01910 0.83008 D42 -1.25756 0.00076 -0.00073 0.02828 0.02757 -1.22999 D43 1.96901 0.00014 0.00737 -0.02046 -0.01309 1.95592 Item Value Threshold Converged? Maximum Force 0.007436 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.164989 0.001800 NO RMS Displacement 0.041481 0.001200 NO Predicted change in Energy=-4.137698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.690654 -2.581156 0.165306 2 6 0 2.129452 -1.600136 -0.005372 3 1 0 2.686093 -1.316978 0.886083 4 1 0 2.817890 -1.674864 -0.844929 5 6 0 1.040463 -0.588385 -0.305996 6 1 0 0.468486 -0.921509 -1.173727 7 6 0 0.102847 -0.391652 0.881610 8 1 0 0.609959 0.219767 1.626715 9 1 0 -0.065839 -1.366691 1.338462 10 6 0 -1.255272 0.224310 0.593982 11 1 0 -1.839639 0.236731 1.512793 12 6 0 -1.266124 1.594516 -0.042763 13 1 0 -0.779999 1.582163 -1.013240 14 1 0 -0.725845 2.292894 0.593571 15 1 0 -2.291808 1.937627 -0.151785 16 8 0 1.583404 0.638100 -0.794201 17 8 0 2.354254 1.257823 0.235710 18 1 0 3.240316 1.182567 -0.123622 19 8 0 -1.943666 -0.726404 -0.280812 20 8 0 -3.223351 -0.517888 -0.320307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088152 0.000000 3 H 1.763112 1.088449 0.000000 4 H 1.764257 1.088295 1.772528 0.000000 5 C 2.148491 1.516546 2.158703 2.151774 0.000000 6 H 2.457872 2.141120 3.052375 2.489046 1.091370 7 C 2.797883 2.520773 2.743976 3.463961 1.525856 8 H 3.338980 2.878301 2.687090 3.817539 2.138648 9 H 2.436491 2.584510 2.789310 3.630160 2.129298 10 C 4.090585 3.891553 4.242081 4.718896 2.596312 11 H 4.713723 4.629535 4.825871 5.559283 3.504826 12 C 5.120749 4.662311 4.995956 5.292588 3.186643 13 H 4.982603 4.428062 4.901657 4.856064 2.919856 14 H 5.457036 4.864888 4.975747 5.510938 3.497260 15 H 6.031580 5.664340 6.037311 6.295995 4.184322 16 O 3.360918 2.435184 2.803856 2.622276 1.427373 17 O 3.896547 2.876905 2.676322 3.159650 2.329801 18 H 4.080508 2.998573 2.752162 2.977186 2.829997 19 O 4.104559 4.174873 4.810934 4.887762 2.987425 20 O 5.351667 5.470187 6.084033 6.173364 4.264422 6 7 8 9 10 6 H 0.000000 7 C 2.153799 0.000000 8 H 3.027375 1.089118 0.000000 9 H 2.606681 1.089894 1.748326 0.000000 10 C 2.721955 1.518759 2.132052 2.121388 0.000000 11 H 3.726440 2.136940 2.452304 2.397440 1.088969 12 C 3.258579 2.583295 2.863002 3.480979 1.510969 13 H 2.802293 2.875034 3.279858 3.838785 2.157038 14 H 3.857739 2.824267 2.673876 3.792497 2.135259 15 H 4.103444 3.496830 3.812395 4.253739 2.136827 16 O 1.954345 2.461865 2.642619 3.359679 3.186904 17 O 3.208133 2.864749 2.460695 3.736441 3.771629 18 H 3.634956 3.651352 3.302944 4.423469 4.652260 19 O 2.579503 2.377288 3.324891 2.560908 1.463902 20 O 3.810629 3.538946 4.362258 3.666315 2.293495 11 12 13 14 15 11 H 0.000000 12 C 2.142954 0.000000 13 H 3.051863 1.085493 0.000000 14 H 2.512631 1.088372 1.757814 0.000000 15 H 2.422462 1.087032 1.775958 1.770314 0.000000 16 O 4.147354 3.098258 2.554390 3.161785 4.137480 17 O 4.501367 3.646649 3.389485 3.269012 4.711494 18 H 5.420185 4.525952 4.136911 4.180624 5.583485 19 O 2.038498 2.429485 2.687016 3.371022 2.689779 20 O 2.417512 2.893098 3.295503 3.869523 2.631677 16 17 18 19 20 16 O 0.000000 17 O 1.427929 0.000000 18 H 1.868550 0.959109 0.000000 19 O 3.816498 4.761939 5.526531 0.000000 20 O 4.966466 5.879794 6.686496 1.297164 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.663052 -2.598204 0.157188 2 6 0 2.109968 -1.620243 -0.009947 3 1 0 2.667300 -1.344065 0.883264 4 1 0 2.799247 -1.698094 -0.848529 5 6 0 1.029619 -0.598975 -0.309564 6 1 0 0.456510 -0.925063 -1.179220 7 6 0 0.091538 -0.398117 0.876984 8 1 0 0.602219 0.207120 1.624693 9 1 0 -0.085725 -1.373065 1.330772 10 6 0 -1.261116 0.229490 0.588775 11 1 0 -1.846964 0.243982 1.506612 12 6 0 -1.259917 1.601534 -0.044090 13 1 0 -0.772217 1.588043 -1.013762 14 1 0 -0.715186 2.293770 0.595153 15 1 0 -2.282637 1.953138 -0.153898 16 8 0 1.583186 0.624508 -0.793348 17 8 0 2.357166 1.235135 0.239643 18 1 0 3.243224 1.153818 -0.118378 19 8 0 -1.955557 -0.713214 -0.289900 20 8 0 -3.233466 -0.494368 -0.331000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8369584 0.9344947 0.7901617 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 500.3654808107 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 = 500.3531667805 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001420 0.000687 0.004416 Ang= 0.54 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) = -497.864280251 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000163043 -0.000843326 0.000154017 2 6 0.000230598 -0.000315789 0.000132162 3 1 0.000634512 0.000070638 0.000809546 4 1 0.000606568 -0.000093954 -0.000584354 5 6 0.000284085 0.000125313 -0.000546109 6 1 -0.000126287 0.000314505 -0.000863095 7 6 -0.000199493 0.000090709 -0.000097969 8 1 0.000209838 0.000656306 0.000722259 9 1 -0.000103685 -0.000756153 0.000598318 10 6 -0.000159066 -0.000447378 0.000151407 11 1 -0.000384392 0.000120299 0.001097144 12 6 0.000545233 0.000151690 0.000492086 13 1 0.000593372 0.000078973 -0.001325812 14 1 0.000413918 0.000550944 0.000372427 15 1 -0.000583073 0.000393400 -0.000406236 16 8 -0.001087255 0.001296808 -0.000495277 17 8 -0.003113366 -0.000341320 0.001026291 18 1 0.002346871 -0.000534596 -0.000904503 19 8 0.002057238 -0.000697865 -0.000097474 20 8 -0.002002573 0.000180796 -0.000234828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113366 RMS 0.000826023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548806 RMS 0.000755793 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= -2.22D-04 DEPred=-4.14D-04 R= 5.37D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9125D-01 Trust test= 5.37D-01 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00296 0.00359 0.00390 0.00443 0.00487 Eigenvalues --- 0.00594 0.01163 0.03199 0.03728 0.03953 Eigenvalues --- 0.04637 0.04727 0.05080 0.05595 0.05645 Eigenvalues --- 0.05700 0.05860 0.07569 0.08061 0.09028 Eigenvalues --- 0.12703 0.14695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16055 0.17473 0.17962 Eigenvalues --- 0.19435 0.20463 0.22127 0.24460 0.27214 Eigenvalues --- 0.28826 0.29683 0.30030 0.30803 0.33939 Eigenvalues --- 0.34003 0.34118 0.34141 0.34159 0.34188 Eigenvalues --- 0.34218 0.34308 0.34356 0.34620 0.36266 Eigenvalues --- 0.36811 0.42076 0.54163 0.59480 RFO step: Lambda=-1.56304764D-04 EMin= 2.95708688D-03 Quartic linear search produced a step of -0.30771. Iteration 1 RMS(Cart)= 0.03188216 RMS(Int)= 0.00040659 Iteration 2 RMS(Cart)= 0.00060199 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05631 0.00085 0.00091 0.00058 0.00149 2.05780 R2 2.05687 0.00101 0.00067 0.00123 0.00190 2.05877 R3 2.05658 0.00084 0.00061 0.00104 0.00165 2.05823 R4 2.86586 0.00183 0.00002 0.00483 0.00485 2.87070 R5 2.06239 0.00066 0.00060 0.00065 0.00125 2.06364 R6 2.88345 0.00079 -0.00063 0.00365 0.00302 2.88647 R7 2.69734 -0.00022 0.00049 -0.00035 0.00015 2.69749 R8 2.05813 0.00096 0.00085 0.00084 0.00169 2.05982 R9 2.05960 0.00094 0.00080 0.00093 0.00173 2.06133 R10 2.87004 -0.00030 -0.00092 0.00165 0.00072 2.87076 R11 2.05785 0.00113 0.00052 0.00170 0.00221 2.06006 R12 2.85532 0.00143 -0.00002 0.00392 0.00390 2.85922 R13 2.76637 0.00051 0.00243 -0.00202 0.00041 2.76678 R14 2.05129 0.00145 0.00101 0.00149 0.00250 2.05379 R15 2.05673 0.00078 0.00080 0.00060 0.00139 2.05812 R16 2.05419 0.00071 0.00078 0.00050 0.00128 2.05547 R17 2.69840 -0.00070 0.00569 -0.00890 -0.00322 2.69518 R18 1.81245 0.00255 0.00161 0.00135 0.00296 1.81541 R19 2.45128 0.00201 0.00383 -0.00290 0.00093 2.45222 A1 1.88841 -0.00022 0.00072 -0.00203 -0.00131 1.88709 A2 1.89040 -0.00014 0.00029 -0.00125 -0.00096 1.88944 A3 1.92089 0.00022 -0.00038 0.00167 0.00129 1.92219 A4 1.90305 -0.00017 -0.00022 -0.00059 -0.00080 1.90225 A5 1.93481 0.00026 0.00043 0.00062 0.00105 1.93585 A6 1.92530 0.00004 -0.00082 0.00145 0.00064 1.92594 A7 1.90743 -0.00021 0.00239 -0.00083 0.00157 1.90900 A8 1.95301 0.00045 0.00084 0.00095 0.00180 1.95481 A9 1.94756 0.00108 0.00027 0.00262 0.00289 1.95045 A10 1.91361 0.00045 0.00235 -0.00016 0.00220 1.91581 A11 1.76164 -0.00016 -0.00205 -0.00101 -0.00307 1.75857 A12 1.97052 -0.00164 -0.00381 -0.00182 -0.00563 1.96488 A13 1.89520 0.00073 -0.00003 -0.00089 -0.00092 1.89428 A14 1.88180 0.00084 0.00217 0.00254 0.00470 1.88650 A15 2.04247 -0.00223 -0.00354 -0.00114 -0.00468 2.03779 A16 1.86244 -0.00036 0.00112 -0.00118 -0.00006 1.86238 A17 1.89468 0.00026 -0.00145 -0.00158 -0.00302 1.89166 A18 1.87949 0.00089 0.00213 0.00227 0.00440 1.88388 A19 1.90149 0.00054 0.00191 -0.00051 0.00140 1.90289 A20 2.04207 -0.00147 -0.00155 -0.00390 -0.00544 2.03663 A21 1.84449 -0.00002 -0.00239 0.00114 -0.00124 1.84325 A22 1.91917 0.00049 0.00227 0.00004 0.00231 1.92147 A23 1.83306 -0.00008 0.00102 0.00139 0.00240 1.83546 A24 1.91105 0.00065 -0.00122 0.00245 0.00124 1.91229 A25 1.94253 0.00002 -0.00020 0.00028 0.00008 1.94261 A26 1.90916 0.00007 -0.00040 0.00122 0.00082 1.90998 A27 1.91270 0.00042 -0.00021 0.00226 0.00205 1.91475 A28 1.88358 -0.00010 0.00024 -0.00119 -0.00095 1.88263 A29 1.91398 -0.00030 0.00040 -0.00237 -0.00197 1.91202 A30 1.90127 -0.00012 0.00018 -0.00027 -0.00009 1.90118 A31 1.90876 -0.00247 -0.00782 0.00647 -0.00134 1.90742 A32 1.76649 -0.00021 -0.00810 0.01235 0.00425 1.77074 A33 1.95812 0.00054 -0.00432 0.00894 0.00462 1.96274 D1 -1.00526 -0.00013 -0.00331 0.00342 0.00011 -1.00515 D2 1.11766 0.00059 0.00190 0.00328 0.00517 1.12283 D3 -2.93853 -0.00038 -0.00233 0.00372 0.00139 -2.93714 D4 -3.09377 -0.00016 -0.00424 0.00448 0.00024 -3.09353 D5 -0.97085 0.00056 0.00097 0.00434 0.00531 -0.96554 D6 1.25615 -0.00041 -0.00326 0.00478 0.00152 1.25767 D7 1.07970 -0.00014 -0.00370 0.00384 0.00014 1.07984 D8 -3.08057 0.00058 0.00151 0.00370 0.00520 -3.07537 D9 -0.85357 -0.00039 -0.00272 0.00414 0.00142 -0.85215 D10 1.32462 0.00026 -0.01277 -0.02361 -0.03638 1.28824 D11 -0.68704 -0.00013 -0.01522 -0.02309 -0.03831 -0.72535 D12 -2.80726 -0.00043 -0.01729 -0.02731 -0.04460 -2.85186 D13 -2.83921 0.00060 -0.00752 -0.02413 -0.03166 -2.87087 D14 1.43231 0.00021 -0.00997 -0.02361 -0.03358 1.39873 D15 -0.68790 -0.00009 -0.01204 -0.02783 -0.03988 -0.72778 D16 -0.89003 -0.00024 -0.01072 -0.02647 -0.03719 -0.92722 D17 -2.90169 -0.00062 -0.01317 -0.02595 -0.03911 -2.94080 D18 1.26128 -0.00092 -0.01524 -0.03017 -0.04541 1.21588 D19 -1.14410 -0.00021 -0.00314 -0.00547 -0.00861 -1.15271 D20 3.11465 -0.00032 -0.00490 -0.00505 -0.00994 3.10471 D21 1.07343 -0.00004 -0.00486 -0.00350 -0.00836 1.06507 D22 3.07004 0.00040 -0.00056 0.02283 0.02227 3.09231 D23 -1.02360 0.00038 0.00298 0.01939 0.02237 -1.00123 D24 1.10827 0.00025 -0.00141 0.02091 0.01950 1.12777 D25 -1.06157 -0.00005 -0.00434 0.01948 0.01515 -1.04642 D26 1.12797 -0.00007 -0.00079 0.01604 0.01525 1.14323 D27 -3.02334 -0.00019 -0.00518 0.01756 0.01237 -3.01097 D28 0.94862 0.00012 -0.00266 0.01847 0.01582 0.96444 D29 3.13816 0.00010 0.00089 0.01503 0.01592 -3.12910 D30 -1.01315 -0.00003 -0.00350 0.01655 0.01304 -1.00011 D31 1.06710 -0.00020 -0.00917 0.00428 -0.00489 1.06221 D32 -1.01269 -0.00014 -0.00909 0.00479 -0.00429 -1.01699 D33 -3.09600 -0.00028 -0.00894 0.00301 -0.00593 -3.10192 D34 -3.03539 -0.00021 -0.00579 0.00050 -0.00530 -3.04069 D35 1.16800 -0.00014 -0.00571 0.00101 -0.00470 1.16329 D36 -0.91531 -0.00029 -0.00556 -0.00077 -0.00633 -0.92164 D37 -1.02984 0.00034 -0.00399 0.00358 -0.00041 -1.03025 D38 -3.10964 0.00040 -0.00391 0.00409 0.00019 -3.10945 D39 1.09025 0.00026 -0.00376 0.00231 -0.00145 1.08880 D40 2.83935 0.00069 -0.00432 0.01129 0.00697 2.84632 D41 0.83008 0.00013 -0.00588 0.01076 0.00489 0.83497 D42 -1.22999 -0.00072 -0.00848 0.00875 0.00026 -1.22973 D43 1.95592 -0.00057 0.00403 -0.07713 -0.07310 1.88282 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.125403 0.001800 NO RMS Displacement 0.032080 0.001200 NO Predicted change in Energy=-1.188364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.732716 -2.579712 0.171926 2 6 0 2.146591 -1.588243 -0.005508 3 1 0 2.700055 -1.287983 0.883551 4 1 0 2.835098 -1.651506 -0.847081 5 6 0 1.031120 -0.602554 -0.308555 6 1 0 0.463246 -0.952609 -1.173143 7 6 0 0.094282 -0.414428 0.883106 8 1 0 0.606744 0.185138 1.635455 9 1 0 -0.085053 -1.392877 1.330704 10 6 0 -1.254406 0.224254 0.598640 11 1 0 -1.836173 0.251553 1.520164 12 6 0 -1.235757 1.593416 -0.045033 13 1 0 -0.747211 1.566861 -1.015491 14 1 0 -0.682002 2.284409 0.589038 15 1 0 -2.253869 1.958593 -0.159933 16 8 0 1.539420 0.634772 -0.806822 17 8 0 2.287893 1.283903 0.219112 18 1 0 3.186759 1.173066 -0.101280 19 8 0 -1.960427 -0.717406 -0.272249 20 8 0 -3.236752 -0.487812 -0.319121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088938 0.000000 3 H 1.763723 1.089452 0.000000 4 H 1.764990 1.089169 1.773548 0.000000 5 C 2.152267 1.519110 2.162470 2.155144 0.000000 6 H 2.463378 2.145006 3.057088 2.494085 1.092031 7 C 2.806902 2.525757 2.748300 3.469291 1.527453 8 H 3.324774 2.865095 2.667844 3.808123 2.140030 9 H 2.460818 2.608422 2.822725 3.651974 2.134859 10 C 4.119127 3.900887 4.243324 4.725741 2.594271 11 H 4.750871 4.644882 4.832475 5.571916 3.506434 12 C 5.125807 4.643791 4.965415 5.267320 3.167090 13 H 4.975346 4.398731 4.862112 4.818629 2.892850 14 H 5.446514 4.832376 4.928188 5.470270 3.474912 15 H 6.049728 5.654020 6.014190 6.277147 4.168059 16 O 3.365742 2.439786 2.810947 2.628206 1.427450 17 O 3.903584 2.884379 2.688114 3.170619 2.327366 18 H 4.033885 2.952279 2.695095 2.942463 2.800459 19 O 4.159902 4.206793 4.835445 4.919353 2.993972 20 O 5.414128 5.503606 6.110023 6.204860 4.269428 6 7 8 9 10 6 H 0.000000 7 C 2.157298 0.000000 8 H 3.033691 1.090012 0.000000 9 H 2.600715 1.090811 1.749740 0.000000 10 C 2.733962 1.519142 2.130820 2.125657 0.000000 11 H 3.740486 2.139165 2.446538 2.409661 1.090139 12 C 3.262129 2.581062 2.863931 3.483493 1.513033 13 H 2.799605 2.870241 3.281747 3.834467 2.159921 14 H 3.859424 2.823617 2.676340 3.798532 2.138218 15 H 4.109064 3.497566 3.814665 4.261234 2.140629 16 O 1.952465 2.458679 2.652692 3.364416 3.154253 17 O 3.204637 2.852569 2.457554 3.745886 3.716824 18 H 3.617307 3.612834 3.263239 4.397658 4.595006 19 O 2.596367 2.376651 3.323295 2.557880 1.464117 20 O 3.825621 3.542107 4.364138 3.670732 2.297613 11 12 13 14 15 11 H 0.000000 12 C 2.147309 0.000000 13 H 3.057027 1.086816 0.000000 14 H 2.516268 1.089110 1.758874 0.000000 15 H 2.431292 1.087708 1.776359 1.771406 0.000000 16 O 4.117809 3.033303 2.478107 3.099104 4.069399 17 O 4.445942 3.547066 3.288794 3.155651 4.607221 18 H 5.357995 4.442803 4.057952 4.083985 5.497356 19 O 2.041339 2.432421 2.691130 3.374474 2.694382 20 O 2.427191 2.900107 3.302186 3.877720 2.641269 16 17 18 19 20 16 O 0.000000 17 O 1.426228 0.000000 18 H 1.871169 0.960675 0.000000 19 O 3.789866 4.721748 5.486041 0.000000 20 O 4.930504 5.826695 6.638333 1.297658 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.728741 -2.594216 0.148949 2 6 0 2.146337 -1.602274 -0.016735 3 1 0 2.697698 -1.313052 0.877277 4 1 0 2.837517 -1.658956 -0.856584 5 6 0 1.035015 -0.609939 -0.313266 6 1 0 0.469003 -0.949161 -1.183375 7 6 0 0.094702 -0.431256 0.877112 8 1 0 0.606471 0.158807 1.637403 9 1 0 -0.089239 -1.413740 1.313873 10 6 0 -1.250989 0.214640 0.594754 11 1 0 -1.835816 0.234190 1.514535 12 6 0 -1.225833 1.590366 -0.034542 13 1 0 -0.734056 1.572367 -1.003563 14 1 0 -0.672080 2.272952 0.608571 15 1 0 -2.242392 1.959956 -0.149077 16 8 0 1.548905 0.630887 -0.796880 17 8 0 2.295902 1.266913 0.238297 18 1 0 3.195506 1.156561 -0.080187 19 8 0 -1.956986 -0.715648 -0.288294 20 8 0 -3.232415 -0.481520 -0.337093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8277407 0.9439373 0.7968141 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 501.1421916903 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 = 501.1297929118 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003099 -0.000435 -0.002610 Ang= -0.47 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) = -497.864388641 A.U. after 15 cycles NFock= 15 Conv=0.67D-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 -0.000108089 -0.000256356 0.000100105 2 6 -0.000154593 0.000314126 0.000000778 3 1 0.000234812 0.000000267 0.000395194 4 1 0.000153292 0.000001483 -0.000273937 5 6 -0.000448852 -0.000292690 -0.000034671 6 1 -0.000124351 -0.000023941 -0.000208499 7 6 0.000235460 -0.000046566 -0.000231635 8 1 0.000062692 0.000287155 0.000227934 9 1 0.000002907 -0.000344615 0.000050150 10 6 -0.000450258 0.000168031 -0.000035464 11 1 -0.000126844 0.000099266 0.000329645 12 6 -0.000233282 0.000124605 -0.000002366 13 1 0.000048101 0.000006557 -0.000197961 14 1 0.000215554 0.000124067 0.000112779 15 1 -0.000332813 0.000088665 0.000012762 16 8 0.000487261 0.000207699 -0.000191659 17 8 -0.001164559 -0.000004728 0.000579018 18 1 0.001088576 -0.000140320 -0.000477962 19 8 0.001819522 -0.000892222 -0.000330366 20 8 -0.001204536 0.000579517 0.000176154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001819522 RMS 0.000435619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280761 RMS 0.000282000 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= -1.08D-04 DEPred=-1.19D-04 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4893D-01 Trust test= 9.12D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00306 0.00378 0.00391 0.00446 0.00524 Eigenvalues --- 0.00594 0.01164 0.03326 0.03743 0.03944 Eigenvalues --- 0.04636 0.04731 0.05050 0.05585 0.05639 Eigenvalues --- 0.05690 0.05841 0.07617 0.08019 0.08981 Eigenvalues --- 0.12654 0.15211 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16022 0.16045 0.17429 0.17906 Eigenvalues --- 0.20175 0.20608 0.23710 0.25699 0.27414 Eigenvalues --- 0.28745 0.29160 0.29960 0.31330 0.33919 Eigenvalues --- 0.33986 0.34103 0.34133 0.34152 0.34170 Eigenvalues --- 0.34214 0.34232 0.34320 0.34636 0.35219 Eigenvalues --- 0.36058 0.41767 0.52855 0.59712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39024630D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84350 0.15650 Iteration 1 RMS(Cart)= 0.01540155 RMS(Int)= 0.00005646 Iteration 2 RMS(Cart)= 0.00009561 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 0.00029 -0.00023 0.00112 0.00088 2.05868 R2 2.05877 0.00044 -0.00030 0.00153 0.00123 2.06000 R3 2.05823 0.00031 -0.00026 0.00116 0.00090 2.05913 R4 2.87070 0.00010 -0.00076 0.00147 0.00072 2.87142 R5 2.06364 0.00024 -0.00020 0.00091 0.00071 2.06435 R6 2.88647 0.00009 -0.00047 0.00088 0.00041 2.88688 R7 2.69749 0.00023 -0.00002 0.00046 0.00043 2.69792 R8 2.05982 0.00034 -0.00026 0.00129 0.00103 2.06085 R9 2.06133 0.00033 -0.00027 0.00126 0.00099 2.06232 R10 2.87076 0.00035 -0.00011 0.00085 0.00074 2.87150 R11 2.06006 0.00035 -0.00035 0.00140 0.00105 2.06111 R12 2.85922 0.00034 -0.00061 0.00180 0.00119 2.86041 R13 2.76678 0.00000 -0.00006 0.00033 0.00026 2.76704 R14 2.05379 0.00020 -0.00039 0.00121 0.00081 2.05460 R15 2.05812 0.00025 -0.00022 0.00100 0.00078 2.05890 R16 2.05547 0.00034 -0.00020 0.00115 0.00095 2.05642 R17 2.69518 -0.00003 0.00050 -0.00034 0.00016 2.69534 R18 1.81541 0.00119 -0.00046 0.00264 0.00217 1.81758 R19 2.45222 0.00128 -0.00015 0.00221 0.00207 2.45428 A1 1.88709 -0.00009 0.00021 -0.00081 -0.00060 1.88649 A2 1.88944 0.00004 0.00015 -0.00016 -0.00001 1.88942 A3 1.92219 -0.00001 -0.00020 0.00009 -0.00011 1.92207 A4 1.90225 0.00000 0.00013 0.00003 0.00016 1.90241 A5 1.93585 0.00016 -0.00016 0.00113 0.00096 1.93682 A6 1.92594 -0.00009 -0.00010 -0.00031 -0.00041 1.92552 A7 1.90900 0.00012 -0.00025 0.00143 0.00118 1.91018 A8 1.95481 -0.00023 -0.00028 -0.00093 -0.00121 1.95360 A9 1.95045 -0.00022 -0.00045 -0.00095 -0.00140 1.94905 A10 1.91581 0.00004 -0.00034 0.00190 0.00156 1.91737 A11 1.75857 0.00003 0.00048 0.00033 0.00081 1.75938 A12 1.96488 0.00028 0.00088 -0.00145 -0.00058 1.96431 A13 1.89428 -0.00004 0.00014 0.00094 0.00109 1.89537 A14 1.88650 -0.00026 -0.00074 -0.00055 -0.00129 1.88521 A15 2.03779 0.00049 0.00073 -0.00010 0.00064 2.03843 A16 1.86238 0.00011 0.00001 0.00037 0.00038 1.86275 A17 1.89166 -0.00016 0.00047 -0.00054 -0.00007 1.89159 A18 1.88388 -0.00016 -0.00069 -0.00008 -0.00077 1.88311 A19 1.90289 -0.00015 -0.00022 -0.00003 -0.00025 1.90263 A20 2.03663 0.00065 0.00085 0.00065 0.00150 2.03813 A21 1.84325 -0.00048 0.00019 -0.00262 -0.00243 1.84082 A22 1.92147 -0.00027 -0.00036 -0.00005 -0.00041 1.92107 A23 1.83546 0.00023 -0.00038 0.00194 0.00156 1.83702 A24 1.91229 -0.00001 -0.00019 0.00020 0.00001 1.91230 A25 1.94261 0.00004 -0.00001 0.00012 0.00010 1.94271 A26 1.90998 -0.00002 -0.00013 0.00006 -0.00007 1.90991 A27 1.91475 -0.00007 -0.00032 0.00024 -0.00008 1.91467 A28 1.88263 -0.00002 0.00015 -0.00034 -0.00019 1.88244 A29 1.91202 0.00001 0.00031 -0.00042 -0.00011 1.91190 A30 1.90118 0.00005 0.00001 0.00033 0.00035 1.90153 A31 1.90742 -0.00044 0.00021 -0.00281 -0.00260 1.90482 A32 1.77074 -0.00014 -0.00066 -0.00061 -0.00127 1.76947 A33 1.96274 -0.00102 -0.00072 -0.00246 -0.00318 1.95955 D1 -1.00515 0.00000 -0.00002 0.00016 0.00015 -1.00501 D2 1.12283 -0.00001 -0.00081 0.00295 0.00214 1.12497 D3 -2.93714 0.00001 -0.00022 -0.00054 -0.00075 -2.93789 D4 -3.09353 0.00002 -0.00004 0.00039 0.00035 -3.09317 D5 -0.96554 0.00001 -0.00083 0.00318 0.00235 -0.96320 D6 1.25767 0.00003 -0.00024 -0.00031 -0.00054 1.25713 D7 1.07984 -0.00002 -0.00002 -0.00018 -0.00021 1.07963 D8 -3.07537 -0.00003 -0.00081 0.00260 0.00179 -3.07358 D9 -0.85215 -0.00001 -0.00022 -0.00088 -0.00110 -0.85326 D10 1.28824 -0.00005 0.00569 0.01240 0.01809 1.30633 D11 -0.72535 -0.00002 0.00599 0.01176 0.01776 -0.70759 D12 -2.85186 0.00005 0.00698 0.01237 0.01935 -2.83250 D13 -2.87087 -0.00002 0.00495 0.01491 0.01987 -2.85100 D14 1.39873 0.00001 0.00526 0.01428 0.01953 1.41826 D15 -0.72778 0.00008 0.00624 0.01489 0.02113 -0.70665 D16 -0.92722 0.00020 0.00582 0.01563 0.02145 -0.90576 D17 -2.94080 0.00023 0.00612 0.01500 0.02112 -2.91968 D18 1.21588 0.00030 0.00711 0.01561 0.02272 1.23859 D19 -1.15271 0.00013 0.00135 0.00032 0.00166 -1.15105 D20 3.10471 0.00007 0.00156 -0.00112 0.00044 3.10515 D21 1.06507 -0.00012 0.00131 -0.00290 -0.00159 1.06348 D22 3.09231 -0.00014 -0.00349 0.00107 -0.00241 3.08990 D23 -1.00123 -0.00013 -0.00350 0.00149 -0.00201 -1.00324 D24 1.12777 -0.00009 -0.00305 0.00015 -0.00290 1.12486 D25 -1.04642 0.00003 -0.00237 0.00182 -0.00055 -1.04698 D26 1.14323 0.00004 -0.00239 0.00223 -0.00015 1.14307 D27 -3.01097 0.00008 -0.00194 0.00089 -0.00104 -3.01201 D28 0.96444 -0.00001 -0.00248 0.00193 -0.00055 0.96389 D29 -3.12910 0.00000 -0.00249 0.00234 -0.00015 -3.12925 D30 -1.00011 0.00003 -0.00204 0.00100 -0.00104 -1.00115 D31 1.06221 -0.00006 0.00077 0.00415 0.00492 1.06713 D32 -1.01699 -0.00005 0.00067 0.00446 0.00513 -1.01186 D33 -3.10192 -0.00006 0.00093 0.00387 0.00479 -3.09713 D34 -3.04069 0.00003 0.00083 0.00459 0.00542 -3.03528 D35 1.16329 0.00003 0.00074 0.00489 0.00563 1.16892 D36 -0.92164 0.00002 0.00099 0.00430 0.00529 -0.91635 D37 -1.03025 0.00014 0.00006 0.00700 0.00707 -1.02318 D38 -3.10945 0.00015 -0.00003 0.00731 0.00728 -3.10217 D39 1.08880 0.00013 0.00023 0.00672 0.00694 1.09574 D40 2.84632 -0.00021 -0.00109 0.00635 0.00525 2.85157 D41 0.83497 0.00006 -0.00076 0.00667 0.00591 0.84087 D42 -1.22973 0.00026 -0.00004 0.00556 0.00552 -1.22421 D43 1.88282 0.00007 0.01144 -0.01235 -0.00091 1.88191 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.040517 0.001800 NO RMS Displacement 0.015394 0.001200 NO Predicted change in Energy=-1.966696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.717287 -2.580094 0.160121 2 6 0 2.140444 -1.590879 -0.010752 3 1 0 2.695811 -1.301583 0.881550 4 1 0 2.829670 -1.655153 -0.852279 5 6 0 1.033909 -0.593392 -0.309826 6 1 0 0.463417 -0.932435 -1.177548 7 6 0 0.099334 -0.403092 0.883544 8 1 0 0.610027 0.203916 1.631905 9 1 0 -0.073034 -1.380894 1.336537 10 6 0 -1.254782 0.225239 0.599737 11 1 0 -1.834440 0.252466 1.523247 12 6 0 -1.249469 1.592031 -0.050670 13 1 0 -0.768208 1.563978 -1.025200 14 1 0 -0.694562 2.289468 0.576004 15 1 0 -2.271152 1.950563 -0.159392 16 8 0 1.555900 0.642190 -0.798838 17 8 0 2.309152 1.273392 0.234874 18 1 0 3.208200 1.153847 -0.085326 19 8 0 -1.953541 -0.726978 -0.265749 20 8 0 -3.231687 -0.501757 -0.314461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089406 0.000000 3 H 1.764245 1.090104 0.000000 4 H 1.765748 1.089647 1.774568 0.000000 5 C 2.152868 1.519489 2.163985 2.155539 0.000000 6 H 2.465021 2.146481 3.059369 2.495450 1.092407 7 C 2.807214 2.525219 2.747541 3.469218 1.527671 8 H 3.338096 2.874332 2.679563 3.814986 2.141424 9 H 2.455053 2.599763 2.807100 3.645795 2.134478 10 C 4.110516 3.898530 4.244736 4.725142 2.595297 11 H 4.743023 4.642281 4.832185 5.571000 3.507571 12 C 5.123738 4.650163 4.980689 5.275049 3.171285 13 H 4.975540 4.409363 4.883294 4.830883 2.900625 14 H 5.450010 4.841346 4.948094 5.479073 3.476088 15 H 6.044550 5.659159 6.027498 6.284876 4.173459 16 O 3.365822 2.439132 2.810935 2.627380 1.427680 17 O 3.899390 2.879729 2.682944 3.166894 2.325473 18 H 4.028074 2.946045 2.688220 2.936321 2.798354 19 O 4.134052 4.191905 4.823168 4.907610 2.990760 20 O 5.388604 5.489829 6.099623 6.193514 4.266583 6 7 8 9 10 6 H 0.000000 7 C 2.158903 0.000000 8 H 3.034109 1.090555 0.000000 9 H 2.609506 1.091334 1.750839 0.000000 10 C 2.729681 1.519531 2.131510 2.125809 0.000000 11 H 3.738774 2.139732 2.447362 2.409414 1.090695 12 C 3.252193 2.583126 2.866295 3.485201 1.513663 13 H 2.787865 2.874943 3.287781 3.838403 2.160879 14 H 3.846625 2.823957 2.677015 3.799509 2.139031 15 H 4.101974 3.499516 3.815850 4.262409 2.141502 16 O 1.953557 2.458579 2.644858 3.362458 3.166985 17 O 3.204270 2.848626 2.445915 3.732788 3.732743 18 H 3.616539 3.609407 3.256033 4.383275 4.609753 19 O 2.591386 2.374884 3.322580 2.555628 1.464257 20 O 3.818926 3.541278 4.364067 3.670935 2.296179 11 12 13 14 15 11 H 0.000000 12 C 2.147985 0.000000 13 H 3.058022 1.087247 0.000000 14 H 2.519121 1.089523 1.759435 0.000000 15 H 2.430129 1.088211 1.777052 1.772371 0.000000 16 O 4.127756 3.054840 2.510460 3.109389 4.094760 17 O 4.457751 3.584250 3.338018 3.189213 4.646847 18 H 5.369190 4.479287 4.106505 4.118075 5.537467 19 O 2.043037 2.433059 2.688914 3.375281 2.698409 20 O 2.428646 2.895293 3.292589 3.875677 2.638285 16 17 18 19 20 16 O 0.000000 17 O 1.426312 0.000000 18 H 1.871092 0.961824 0.000000 19 O 3.804601 4.735257 5.496692 0.000000 20 O 4.946133 5.844127 6.653245 1.298751 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.702836 -2.596891 0.143551 2 6 0 2.132152 -1.609017 -0.019536 3 1 0 2.686516 -1.328806 0.876282 4 1 0 2.823493 -1.671696 -0.859447 5 6 0 1.032236 -0.603242 -0.315249 6 1 0 0.462391 -0.933273 -1.186862 7 6 0 0.095228 -0.415454 0.876611 8 1 0 0.607164 0.183663 1.630462 9 1 0 -0.084076 -1.395216 1.322621 10 6 0 -1.254421 0.222501 0.592999 11 1 0 -1.836652 0.246964 1.514966 12 6 0 -1.239356 1.593500 -0.048338 13 1 0 -0.755374 1.569113 -1.021617 14 1 0 -0.682329 2.283591 0.584557 15 1 0 -2.258644 1.958602 -0.157679 16 8 0 1.562739 0.632521 -0.794549 17 8 0 2.316519 1.252555 0.245517 18 1 0 3.215815 1.129964 -0.072831 19 8 0 -1.956047 -0.719958 -0.280809 20 8 0 -3.232733 -0.487085 -0.331775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8326953 0.9407533 0.7946587 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 500.8320991836 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 = 500.8197145562 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001466 0.000066 0.000925 Ang= 0.20 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) = -497.864404164 A.U. after 15 cycles NFock= 15 Conv=0.29D-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 0.000006321 0.000007485 0.000007400 2 6 -0.000040057 0.000015959 -0.000087260 3 1 -0.000054270 -0.000028531 0.000015691 4 1 0.000002385 -0.000005802 -0.000015470 5 6 -0.000218961 -0.000180899 0.000072749 6 1 0.000040420 -0.000032174 0.000057492 7 6 0.000038035 -0.000071461 0.000106737 8 1 0.000005606 -0.000054573 -0.000097366 9 1 -0.000054743 0.000045314 0.000034229 10 6 -0.000032676 -0.000023971 -0.000117041 11 1 0.000005497 0.000004052 -0.000051759 12 6 0.000045790 -0.000001270 0.000167561 13 1 0.000059772 -0.000046644 -0.000062816 14 1 0.000032295 -0.000046706 -0.000016973 15 1 0.000045146 -0.000035733 -0.000047391 16 8 -0.000025087 0.000279409 0.000116289 17 8 0.000099553 0.000075521 -0.000155769 18 1 0.000070275 0.000090323 0.000028109 19 8 0.000462675 -0.000072057 0.000106373 20 8 -0.000487976 0.000081759 -0.000060785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487976 RMS 0.000117939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622807 RMS 0.000137834 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= -1.55D-05 DEPred=-1.97D-05 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 8.4853D-01 1.9387D-01 Trust test= 7.89D-01 RLast= 6.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00294 0.00388 0.00392 0.00475 0.00538 Eigenvalues --- 0.00575 0.01178 0.03364 0.03778 0.04054 Eigenvalues --- 0.04588 0.04743 0.04983 0.05570 0.05639 Eigenvalues --- 0.05693 0.05826 0.07619 0.08031 0.08981 Eigenvalues --- 0.12729 0.14970 0.15989 0.16000 0.16000 Eigenvalues --- 0.16011 0.16019 0.16084 0.17257 0.17898 Eigenvalues --- 0.20192 0.20593 0.23913 0.25845 0.28230 Eigenvalues --- 0.28887 0.29839 0.31012 0.32337 0.33777 Eigenvalues --- 0.33967 0.34014 0.34143 0.34157 0.34187 Eigenvalues --- 0.34215 0.34301 0.34347 0.34945 0.35684 Eigenvalues --- 0.37470 0.43125 0.51217 0.57932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.36447492D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83475 0.17042 -0.00516 Iteration 1 RMS(Cart)= 0.00541167 RMS(Int)= 0.00004055 Iteration 2 RMS(Cart)= 0.00004033 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 -0.00001 -0.00014 0.00035 0.00021 2.05889 R2 2.06000 -0.00002 -0.00019 0.00050 0.00030 2.06030 R3 2.05913 0.00001 -0.00014 0.00042 0.00028 2.05942 R4 2.87142 -0.00007 -0.00009 0.00011 0.00002 2.87144 R5 2.06435 -0.00006 -0.00011 0.00016 0.00005 2.06440 R6 2.88688 -0.00013 -0.00005 -0.00019 -0.00024 2.88664 R7 2.69792 0.00044 -0.00007 0.00104 0.00097 2.69890 R8 2.06085 -0.00009 -0.00016 0.00022 0.00006 2.06091 R9 2.06232 -0.00002 -0.00015 0.00038 0.00023 2.06255 R10 2.87150 -0.00016 -0.00012 -0.00012 -0.00024 2.87126 R11 2.06111 -0.00005 -0.00016 0.00036 0.00020 2.06131 R12 2.86041 -0.00014 -0.00018 0.00016 -0.00001 2.86040 R13 2.76704 -0.00002 -0.00004 -0.00008 -0.00012 2.76692 R14 2.05460 0.00008 -0.00012 0.00054 0.00042 2.05502 R15 2.05890 -0.00002 -0.00012 0.00027 0.00015 2.05905 R16 2.05642 -0.00005 -0.00015 0.00029 0.00014 2.05656 R17 2.69534 0.00007 -0.00004 -0.00012 -0.00016 2.69518 R18 1.81758 0.00004 -0.00034 0.00101 0.00067 1.81825 R19 2.45428 0.00050 -0.00034 0.00143 0.00109 2.45537 A1 1.88649 -0.00001 0.00009 -0.00055 -0.00046 1.88603 A2 1.88942 0.00000 0.00000 0.00000 0.00000 1.88942 A3 1.92207 0.00000 0.00003 -0.00011 -0.00009 1.92199 A4 1.90241 0.00002 -0.00003 0.00036 0.00033 1.90274 A5 1.93682 -0.00002 -0.00015 0.00035 0.00019 1.93701 A6 1.92552 0.00001 0.00007 -0.00006 0.00002 1.92554 A7 1.91018 -0.00007 -0.00019 -0.00005 -0.00024 1.90994 A8 1.95360 0.00010 0.00021 0.00009 0.00030 1.95390 A9 1.94905 0.00009 0.00025 0.00019 0.00043 1.94948 A10 1.91737 -0.00003 -0.00025 0.00010 -0.00015 1.91722 A11 1.75938 0.00000 -0.00015 -0.00002 -0.00017 1.75922 A12 1.96431 -0.00011 0.00007 -0.00031 -0.00024 1.96407 A13 1.89537 0.00008 -0.00018 -0.00010 -0.00028 1.89509 A14 1.88521 0.00026 0.00024 0.00109 0.00133 1.88654 A15 2.03843 -0.00055 -0.00013 -0.00188 -0.00201 2.03642 A16 1.86275 -0.00008 -0.00006 0.00057 0.00051 1.86326 A17 1.89159 0.00019 0.00000 0.00004 0.00004 1.89163 A18 1.88311 0.00013 0.00015 0.00047 0.00063 1.88374 A19 1.90263 0.00014 0.00005 0.00071 0.00076 1.90339 A20 2.03813 -0.00037 -0.00028 -0.00109 -0.00136 2.03677 A21 1.84082 0.00011 0.00039 -0.00097 -0.00058 1.84024 A22 1.92107 0.00011 0.00008 0.00042 0.00050 1.92157 A23 1.83702 -0.00008 -0.00025 0.00087 0.00062 1.83764 A24 1.91230 0.00011 0.00001 0.00021 0.00021 1.91251 A25 1.94271 -0.00008 -0.00002 -0.00053 -0.00055 1.94216 A26 1.90991 -0.00003 0.00002 -0.00012 -0.00010 1.90981 A27 1.91467 0.00003 0.00002 0.00026 0.00029 1.91496 A28 1.88244 0.00002 0.00003 -0.00019 -0.00017 1.88227 A29 1.91190 0.00001 0.00001 -0.00009 -0.00008 1.91182 A30 1.90153 0.00004 -0.00006 0.00069 0.00063 1.90216 A31 1.90482 0.00062 0.00042 0.00102 0.00145 1.90626 A32 1.76947 0.00016 0.00023 0.00052 0.00075 1.77021 A33 1.95955 0.00007 0.00055 -0.00115 -0.00060 1.95895 D1 -1.00501 0.00000 -0.00002 0.00183 0.00181 -1.00320 D2 1.12497 -0.00001 -0.00033 0.00198 0.00165 1.12662 D3 -2.93789 0.00000 0.00013 0.00178 0.00192 -2.93598 D4 -3.09317 0.00003 -0.00006 0.00237 0.00231 -3.09086 D5 -0.96320 0.00002 -0.00036 0.00252 0.00216 -0.96104 D6 1.25713 0.00003 0.00010 0.00232 0.00242 1.25954 D7 1.07963 0.00001 0.00003 0.00173 0.00176 1.08139 D8 -3.07358 0.00000 -0.00027 0.00187 0.00160 -3.07197 D9 -0.85326 0.00000 0.00019 0.00168 0.00187 -0.85139 D10 1.30633 0.00008 -0.00318 0.00430 0.00112 1.30745 D11 -0.70759 0.00000 -0.00313 0.00310 -0.00003 -0.70763 D12 -2.83250 0.00001 -0.00343 0.00291 -0.00052 -2.83302 D13 -2.85100 0.00005 -0.00345 0.00436 0.00091 -2.85009 D14 1.41826 -0.00004 -0.00340 0.00316 -0.00024 1.41802 D15 -0.70665 -0.00003 -0.00370 0.00297 -0.00073 -0.70738 D16 -0.90576 -0.00003 -0.00374 0.00423 0.00049 -0.90527 D17 -2.91968 -0.00011 -0.00369 0.00303 -0.00067 -2.92034 D18 1.23859 -0.00011 -0.00399 0.00284 -0.00115 1.23744 D19 -1.15105 -0.00001 -0.00032 0.00342 0.00310 -1.14794 D20 3.10515 0.00004 -0.00012 0.00342 0.00329 3.10844 D21 1.06348 0.00011 0.00022 0.00344 0.00366 1.06714 D22 3.08990 0.00010 0.00051 0.00486 0.00538 3.09528 D23 -1.00324 0.00008 0.00045 0.00520 0.00565 -0.99759 D24 1.12486 0.00007 0.00058 0.00403 0.00461 1.12947 D25 -1.04698 -0.00003 0.00017 0.00341 0.00358 -1.04340 D26 1.14307 -0.00005 0.00010 0.00375 0.00385 1.14692 D27 -3.01201 -0.00006 0.00024 0.00257 0.00281 -3.00920 D28 0.96389 0.00004 0.00017 0.00435 0.00452 0.96841 D29 -3.12925 0.00002 0.00011 0.00469 0.00479 -3.12446 D30 -1.00115 0.00001 0.00024 0.00351 0.00375 -0.99740 D31 1.06713 -0.00002 -0.00084 0.00096 0.00012 1.06725 D32 -1.01186 0.00002 -0.00087 0.00160 0.00073 -1.01112 D33 -3.09713 -0.00003 -0.00082 0.00068 -0.00015 -3.09728 D34 -3.03528 -0.00003 -0.00092 0.00143 0.00051 -3.03477 D35 1.16892 0.00001 -0.00095 0.00208 0.00112 1.17005 D36 -0.91635 -0.00004 -0.00091 0.00115 0.00024 -0.91611 D37 -1.02318 0.00001 -0.00117 0.00284 0.00166 -1.02152 D38 -3.10217 0.00004 -0.00120 0.00348 0.00228 -3.09989 D39 1.09574 -0.00001 -0.00115 0.00255 0.00140 1.09714 D40 2.85157 0.00018 -0.00083 0.00664 0.00581 2.85738 D41 0.84087 0.00001 -0.00095 0.00588 0.00493 0.84581 D42 -1.22421 -0.00013 -0.00091 0.00481 0.00390 -1.22031 D43 1.88191 0.00011 -0.00023 0.01813 0.01790 1.89981 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.029565 0.001800 NO RMS Displacement 0.005415 0.001200 NO Predicted change in Energy=-4.605454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.716104 -2.581082 0.154982 2 6 0 2.139037 -1.590919 -0.011608 3 1 0 2.693475 -1.305335 0.882661 4 1 0 2.829002 -1.651542 -0.852995 5 6 0 1.032233 -0.592769 -0.307517 6 1 0 0.461546 -0.929772 -1.175940 7 6 0 0.097860 -0.405685 0.886357 8 1 0 0.608437 0.200377 1.635607 9 1 0 -0.075303 -1.384189 1.337820 10 6 0 -1.255220 0.224113 0.601539 11 1 0 -1.835095 0.255087 1.524918 12 6 0 -1.245857 1.589000 -0.052796 13 1 0 -0.764574 1.556106 -1.027410 14 1 0 -0.688209 2.286383 0.571636 15 1 0 -2.266445 1.950458 -0.162851 16 8 0 1.553456 0.644814 -0.793782 17 8 0 2.310876 1.273243 0.238455 18 1 0 3.208056 1.169492 -0.093342 19 8 0 -1.954853 -0.729179 -0.261945 20 8 0 -3.232251 -0.497765 -0.316310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089517 0.000000 3 H 1.764171 1.090264 0.000000 4 H 1.765957 1.089797 1.775029 0.000000 5 C 2.152899 1.519500 2.164254 2.155672 0.000000 6 H 2.464162 2.146336 3.059475 2.496015 1.092435 7 C 2.808198 2.525376 2.747108 3.469386 1.527543 8 H 3.340014 2.874856 2.679828 3.814925 2.141125 9 H 2.457804 2.601345 2.807048 3.647757 2.135442 10 C 4.110633 3.897598 4.243870 4.723835 2.593476 11 H 4.746746 4.643531 4.832738 5.571670 3.506886 12 C 5.119177 4.644469 4.977006 5.267439 3.164601 13 H 4.966703 4.400747 4.877941 4.820084 2.892131 14 H 5.444864 4.833939 4.942971 5.468784 3.467326 15 H 6.041239 5.654423 6.024457 6.278079 4.167758 16 O 3.366455 2.439919 2.813038 2.627504 1.428195 17 O 3.900839 2.880189 2.685228 3.164504 2.327019 18 H 4.044057 2.961310 2.709640 2.946013 2.808139 19 O 4.132711 4.191086 4.821725 4.907684 2.990547 20 O 5.389670 5.489860 6.099502 6.193385 4.265551 6 7 8 9 10 6 H 0.000000 7 C 2.158704 0.000000 8 H 3.033746 1.090586 0.000000 9 H 2.610305 1.091455 1.751293 0.000000 10 C 2.727300 1.519405 2.131450 2.126252 0.000000 11 H 3.738060 2.140256 2.446650 2.412281 1.090800 12 C 3.243593 2.581928 2.866599 3.484804 1.513657 13 H 2.775792 2.873137 3.288589 3.835979 2.160651 14 H 3.836615 2.822089 2.676705 3.799446 2.139007 15 H 4.094388 3.498883 3.816043 4.262978 2.141760 16 O 1.953877 2.458694 2.644337 3.363545 3.164264 17 O 3.205279 2.852370 2.449770 3.736897 3.734908 18 H 3.622465 3.621370 3.269017 4.398859 4.614915 19 O 2.591257 2.374211 3.321933 2.553624 1.464192 20 O 3.817032 3.541825 4.364432 3.672630 2.296128 11 12 13 14 15 11 H 0.000000 12 C 2.148420 0.000000 13 H 3.058275 1.087469 0.000000 14 H 2.519971 1.089601 1.759569 0.000000 15 H 2.430825 1.088284 1.777243 1.772892 0.000000 16 O 4.124383 3.045768 2.501659 3.095833 4.085881 17 O 4.458778 3.582580 3.337786 3.183076 4.644516 18 H 5.374782 4.473810 4.099237 4.107375 5.530362 19 O 2.043527 2.433182 2.687979 3.375331 2.699511 20 O 2.430834 2.893058 3.288385 3.874542 2.636309 16 17 18 19 20 16 O 0.000000 17 O 1.426226 0.000000 18 H 1.871792 0.962178 0.000000 19 O 3.805121 4.738833 5.503546 0.000000 20 O 4.943325 5.845553 6.656352 1.299328 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.699849 -2.599389 0.134159 2 6 0 2.129706 -1.610829 -0.024018 3 1 0 2.683769 -1.335559 0.873711 4 1 0 2.821363 -1.669755 -0.864135 5 6 0 1.030241 -0.603225 -0.315209 6 1 0 0.459527 -0.929996 -1.187516 7 6 0 0.094131 -0.418849 0.877725 8 1 0 0.606807 0.178250 1.632717 9 1 0 -0.086600 -1.399513 1.321466 10 6 0 -1.254056 0.221965 0.594278 11 1 0 -1.836027 0.249908 1.516435 12 6 0 -1.234070 1.591582 -0.049856 13 1 0 -0.750572 1.562750 -1.023502 14 1 0 -0.673410 2.280612 0.581118 15 1 0 -2.251977 1.960575 -0.159726 16 8 0 1.560816 0.634468 -0.790968 17 8 0 2.319767 1.250201 0.247776 18 1 0 3.217074 1.142997 -0.082579 19 8 0 -1.957783 -0.720250 -0.277994 20 8 0 -3.233489 -0.480011 -0.333774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8343695 0.9409675 0.7949002 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 500.8667463106 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 = 500.8543626521 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000669 -0.000072 0.000525 Ang= -0.10 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) = -497.864406990 A.U. after 14 cycles NFock= 14 Conv=0.38D-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 -0.000008967 0.000064180 -0.000034546 2 6 0.000040587 0.000005871 -0.000019961 3 1 -0.000078665 0.000008838 -0.000139364 4 1 -0.000048021 0.000004387 0.000089541 5 6 0.000166918 -0.000129934 0.000127979 6 1 0.000067114 0.000040882 0.000045598 7 6 0.000073999 0.000064024 0.000105649 8 1 0.000004869 -0.000086543 -0.000057038 9 1 0.000009203 0.000119308 -0.000025000 10 6 0.000017073 -0.000002152 -0.000086132 11 1 0.000020110 -0.000028527 -0.000127852 12 6 -0.000047117 0.000052694 0.000050080 13 1 -0.000044509 0.000005477 0.000089133 14 1 -0.000026775 -0.000060765 -0.000060900 15 1 0.000104633 -0.000040038 -0.000004058 16 8 -0.000030813 -0.000011923 -0.000151977 17 8 0.000300358 0.000013192 0.000045752 18 1 -0.000373516 -0.000061022 0.000070236 19 8 -0.000139120 0.000119250 0.000153846 20 8 -0.000007362 -0.000077200 -0.000070985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373516 RMS 0.000096254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366024 RMS 0.000074802 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= -2.83D-06 DEPred=-4.61D-06 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7784D-02 Trust test= 6.14D-01 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00388 0.00394 0.00469 0.00557 Eigenvalues --- 0.00662 0.01214 0.03378 0.03796 0.04059 Eigenvalues --- 0.04697 0.04745 0.05262 0.05565 0.05643 Eigenvalues --- 0.05693 0.05781 0.07630 0.08027 0.08978 Eigenvalues --- 0.12669 0.15552 0.15984 0.16000 0.16005 Eigenvalues --- 0.16016 0.16076 0.16093 0.17075 0.17873 Eigenvalues --- 0.20157 0.20750 0.24913 0.26448 0.28387 Eigenvalues --- 0.29184 0.29933 0.30996 0.33212 0.33950 Eigenvalues --- 0.34008 0.34088 0.34152 0.34160 0.34188 Eigenvalues --- 0.34249 0.34301 0.34829 0.35319 0.35682 Eigenvalues --- 0.37125 0.43714 0.53554 0.56769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.40840836D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68971 0.27196 0.04793 -0.00960 Iteration 1 RMS(Cart)= 0.00312281 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 -0.00006 -0.00008 -0.00002 -0.00011 2.05878 R2 2.06030 -0.00015 -0.00012 -0.00016 -0.00028 2.06002 R3 2.05942 -0.00010 -0.00011 -0.00006 -0.00017 2.05925 R4 2.87144 -0.00015 0.00001 -0.00036 -0.00035 2.87109 R5 2.06440 -0.00008 -0.00003 -0.00014 -0.00018 2.06423 R6 2.88664 0.00001 0.00009 -0.00010 -0.00002 2.88662 R7 2.69890 -0.00008 -0.00032 0.00038 0.00006 2.69896 R8 2.06091 -0.00008 -0.00004 -0.00015 -0.00019 2.06072 R9 2.06255 -0.00012 -0.00009 -0.00013 -0.00022 2.06233 R10 2.87126 0.00011 0.00005 0.00017 0.00022 2.87148 R11 2.06131 -0.00012 -0.00008 -0.00015 -0.00023 2.06108 R12 2.86040 -0.00007 0.00000 -0.00019 -0.00019 2.86020 R13 2.76692 -0.00001 0.00003 -0.00007 -0.00004 2.76688 R14 2.05502 -0.00010 -0.00014 -0.00002 -0.00016 2.05486 R15 2.05905 -0.00009 -0.00006 -0.00011 -0.00017 2.05888 R16 2.05656 -0.00011 -0.00007 -0.00015 -0.00022 2.05634 R17 2.69518 0.00002 0.00001 0.00000 0.00002 2.69519 R18 1.81825 -0.00037 -0.00026 -0.00014 -0.00040 1.81785 R19 2.45537 0.00000 -0.00041 0.00055 0.00014 2.45551 A1 1.88603 0.00006 0.00015 0.00005 0.00020 1.88623 A2 1.88942 0.00001 -0.00001 0.00006 0.00006 1.88947 A3 1.92199 -0.00004 0.00004 -0.00020 -0.00016 1.92183 A4 1.90274 0.00000 -0.00012 0.00011 -0.00001 1.90273 A5 1.93701 -0.00005 -0.00009 -0.00013 -0.00022 1.93679 A6 1.92554 0.00003 0.00002 0.00012 0.00013 1.92567 A7 1.90994 -0.00004 0.00004 -0.00031 -0.00027 1.90967 A8 1.95390 0.00007 -0.00003 0.00038 0.00035 1.95425 A9 1.94948 -0.00001 -0.00005 0.00011 0.00005 1.94953 A10 1.91722 0.00001 0.00001 0.00005 0.00006 1.91728 A11 1.75922 0.00001 -0.00001 -0.00011 -0.00012 1.75909 A12 1.96407 -0.00006 0.00004 -0.00017 -0.00013 1.96394 A13 1.89509 -0.00006 0.00004 -0.00026 -0.00022 1.89486 A14 1.88654 0.00001 -0.00032 0.00050 0.00018 1.88673 A15 2.03642 0.00005 0.00055 -0.00061 -0.00006 2.03636 A16 1.86326 -0.00001 -0.00017 0.00002 -0.00015 1.86311 A17 1.89163 0.00004 -0.00004 0.00050 0.00046 1.89209 A18 1.88374 -0.00005 -0.00012 -0.00010 -0.00022 1.88351 A19 1.90339 0.00001 -0.00021 0.00026 0.00005 1.90344 A20 2.03677 -0.00002 0.00031 -0.00038 -0.00006 2.03670 A21 1.84024 0.00004 0.00026 0.00008 0.00034 1.84058 A22 1.92157 0.00000 -0.00012 -0.00002 -0.00014 1.92143 A23 1.83764 -0.00005 -0.00023 -0.00030 -0.00053 1.83712 A24 1.91251 0.00002 -0.00005 0.00037 0.00031 1.91282 A25 1.94216 0.00000 0.00017 -0.00030 -0.00013 1.94203 A26 1.90981 0.00000 0.00004 -0.00004 0.00000 1.90981 A27 1.91496 0.00001 -0.00007 0.00015 0.00009 1.91504 A28 1.88227 -0.00001 0.00005 -0.00014 -0.00009 1.88218 A29 1.91182 -0.00001 0.00001 -0.00007 -0.00006 1.91176 A30 1.90216 0.00001 -0.00021 0.00042 0.00021 1.90236 A31 1.90626 -0.00028 -0.00036 0.00004 -0.00032 1.90595 A32 1.77021 -0.00019 -0.00014 -0.00042 -0.00056 1.76965 A33 1.95895 0.00026 0.00035 0.00033 0.00068 1.95963 D1 -1.00320 -0.00001 -0.00057 0.00072 0.00015 -1.00305 D2 1.12662 0.00002 -0.00055 0.00082 0.00027 1.12689 D3 -2.93598 0.00000 -0.00055 0.00097 0.00042 -2.93556 D4 -3.09086 -0.00002 -0.00073 0.00087 0.00014 -3.09072 D5 -0.96104 0.00001 -0.00071 0.00097 0.00026 -0.96078 D6 1.25954 -0.00001 -0.00071 0.00113 0.00041 1.25996 D7 1.08139 -0.00001 -0.00054 0.00074 0.00020 1.08159 D8 -3.07197 0.00002 -0.00052 0.00084 0.00032 -3.07165 D9 -0.85139 0.00000 -0.00052 0.00100 0.00047 -0.85092 D10 1.30745 -0.00002 -0.00139 0.00378 0.00239 1.30984 D11 -0.70763 0.00001 -0.00104 0.00363 0.00259 -0.70503 D12 -2.83302 0.00003 -0.00101 0.00379 0.00278 -2.83024 D13 -2.85009 -0.00001 -0.00135 0.00367 0.00233 -2.84777 D14 1.41802 0.00002 -0.00100 0.00352 0.00253 1.42055 D15 -0.70738 0.00004 -0.00097 0.00369 0.00272 -0.70466 D16 -0.90527 -0.00002 -0.00133 0.00347 0.00214 -0.90313 D17 -2.92034 0.00001 -0.00098 0.00332 0.00234 -2.91801 D18 1.23744 0.00003 -0.00095 0.00348 0.00253 1.23997 D19 -1.14794 -0.00005 -0.00111 0.00065 -0.00046 -1.14840 D20 3.10844 0.00000 -0.00113 0.00103 -0.00011 3.10833 D21 1.06714 0.00000 -0.00116 0.00111 -0.00005 1.06709 D22 3.09528 0.00000 -0.00136 0.00225 0.00088 3.09616 D23 -0.99759 -0.00001 -0.00146 0.00214 0.00068 -0.99691 D24 1.12947 0.00003 -0.00113 0.00243 0.00130 1.13077 D25 -1.04340 0.00000 -0.00094 0.00186 0.00092 -1.04248 D26 1.14692 -0.00001 -0.00104 0.00176 0.00072 1.14764 D27 -3.00920 0.00003 -0.00071 0.00205 0.00134 -3.00787 D28 0.96841 -0.00001 -0.00123 0.00209 0.00086 0.96927 D29 -3.12446 -0.00002 -0.00133 0.00199 0.00066 -3.12380 D30 -0.99740 0.00002 -0.00100 0.00228 0.00128 -0.99612 D31 1.06725 0.00002 -0.00027 0.00085 0.00058 1.06783 D32 -1.01112 0.00003 -0.00047 0.00125 0.00078 -1.01034 D33 -3.09728 0.00002 -0.00019 0.00067 0.00047 -3.09680 D34 -3.03477 0.00001 -0.00042 0.00089 0.00047 -3.03430 D35 1.17005 0.00002 -0.00061 0.00128 0.00067 1.17072 D36 -0.91611 0.00001 -0.00034 0.00070 0.00036 -0.91574 D37 -1.02152 -0.00003 -0.00079 0.00073 -0.00006 -1.02158 D38 -3.09989 -0.00003 -0.00098 0.00112 0.00014 -3.09975 D39 1.09714 -0.00004 -0.00071 0.00054 -0.00017 1.09697 D40 2.85738 0.00000 -0.00194 0.00303 0.00110 2.85848 D41 0.84581 0.00000 -0.00171 0.00284 0.00113 0.84693 D42 -1.22031 0.00002 -0.00142 0.00284 0.00143 -1.21889 D43 1.89981 -0.00010 -0.00622 -0.00406 -0.01028 1.88954 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.017090 0.001800 NO RMS Displacement 0.003122 0.001200 NO Predicted change in Energy=-1.217229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.714602 -2.580179 0.152021 2 6 0 2.138587 -1.590293 -0.013166 3 1 0 2.693180 -1.306354 0.881351 4 1 0 2.828458 -1.650419 -0.854551 5 6 0 1.032829 -0.590801 -0.307495 6 1 0 0.461859 -0.926313 -1.176193 7 6 0 0.098698 -0.403904 0.886587 8 1 0 0.609204 0.202830 1.635198 9 1 0 -0.073518 -1.382123 1.338743 10 6 0 -1.255237 0.224319 0.601728 11 1 0 -1.834490 0.256168 1.525325 12 6 0 -1.247429 1.588266 -0.054348 13 1 0 -0.767199 1.554259 -1.029351 14 1 0 -0.689407 2.286702 0.568416 15 1 0 -2.268226 1.948945 -0.163890 16 8 0 1.555075 0.646850 -0.792588 17 8 0 2.312923 1.273329 0.240531 18 1 0 3.210345 1.160449 -0.086984 19 8 0 -1.955210 -0.730826 -0.259391 20 8 0 -3.232771 -0.500070 -0.314462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089460 0.000000 3 H 1.764133 1.090117 0.000000 4 H 1.765875 1.089709 1.774834 0.000000 5 C 2.152578 1.519314 2.163824 2.155538 0.000000 6 H 2.463491 2.145907 3.058874 2.495711 1.092342 7 C 2.808363 2.525514 2.746958 3.469431 1.527535 8 H 3.341684 2.876005 2.681208 3.815556 2.140879 9 H 2.457848 2.600846 2.805274 3.647463 2.135484 10 C 4.109427 3.897301 4.243954 4.723554 2.593521 11 H 4.746249 4.643459 4.832801 5.571532 3.506865 12 C 5.117827 4.644356 4.978229 5.267093 3.164174 13 H 4.964730 4.400503 4.879355 4.819675 2.891791 14 H 5.444187 4.833929 4.944681 5.468193 3.466026 15 H 6.039510 5.654107 6.025367 6.277629 4.167480 16 O 3.366221 2.439835 2.812891 2.627316 1.428228 17 O 3.900685 2.880119 2.685146 3.164378 2.326790 18 H 4.035674 2.953082 2.700045 2.938703 2.803048 19 O 4.129999 4.190285 4.820794 4.907479 2.991705 20 O 5.387111 5.489158 6.098931 6.193020 4.266571 6 7 8 9 10 6 H 0.000000 7 C 2.158670 0.000000 8 H 3.033248 1.090487 0.000000 9 H 2.611378 1.091337 1.751020 0.000000 10 C 2.726422 1.519523 2.131822 2.126102 0.000000 11 H 3.737604 2.140303 2.446744 2.412433 1.090679 12 C 3.240881 2.581891 2.867244 3.484535 1.513555 13 H 2.772252 2.873151 3.289478 3.835545 2.160403 14 H 3.833084 2.821649 2.677114 3.799079 2.138854 15 H 4.092093 3.498818 3.816443 4.262706 2.141647 16 O 1.953743 2.458607 2.643099 3.363275 3.165518 17 O 3.204991 2.851893 2.448208 3.735317 3.736663 18 H 3.618719 3.616267 3.263262 4.391028 4.614335 19 O 2.592482 2.374591 3.322259 2.553231 1.464169 20 O 3.817664 3.542662 4.365320 3.673144 2.296690 11 12 13 14 15 11 H 0.000000 12 C 2.148137 0.000000 13 H 3.057862 1.087386 0.000000 14 H 2.519912 1.089512 1.759370 0.000000 15 H 2.430446 1.088170 1.777043 1.772857 0.000000 16 O 4.124864 3.047178 2.504476 3.095019 4.087584 17 O 4.459411 3.586397 3.343451 3.185658 4.648326 18 H 5.372860 4.478376 4.106580 4.111698 5.535556 19 O 2.043023 2.433349 2.688089 3.375351 2.699680 20 O 2.431441 2.893163 3.287914 3.874825 2.636417 16 17 18 19 20 16 O 0.000000 17 O 1.426235 0.000000 18 H 1.871252 0.961964 0.000000 19 O 3.808463 4.741679 5.503600 0.000000 20 O 4.946463 5.848733 6.657538 1.299401 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.696318 -2.599668 0.131709 2 6 0 2.127924 -1.611757 -0.025359 3 1 0 2.682229 -1.338211 0.872568 4 1 0 2.819535 -1.670954 -0.865381 5 6 0 1.030239 -0.602167 -0.315414 6 1 0 0.459115 -0.927345 -1.187932 7 6 0 0.094377 -0.416922 0.877569 8 1 0 0.607327 0.180756 1.631773 9 1 0 -0.086131 -1.397036 1.322326 10 6 0 -1.254203 0.223161 0.593712 11 1 0 -1.835619 0.252694 1.516026 12 6 0 -1.234758 1.591627 -0.052642 13 1 0 -0.752243 1.561023 -1.026628 14 1 0 -0.673298 2.281546 0.576492 15 1 0 -2.252614 1.960508 -0.162233 16 8 0 1.562741 0.635046 -0.790370 17 8 0 2.322426 1.248650 0.249108 18 1 0 3.219856 1.131548 -0.076900 19 8 0 -1.958855 -0.720731 -0.275957 20 8 0 -3.234555 -0.480279 -0.332659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8358454 0.9403388 0.7944675 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 500.8358372292 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 = 500.8234501718 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000165 -0.000012 0.000200 Ang= 0.03 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) = -497.864408379 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 0.000001278 0.000032320 -0.000012748 2 6 0.000020894 0.000005285 -0.000010014 3 1 -0.000015833 -0.000008969 -0.000034040 4 1 -0.000018084 -0.000002252 0.000032333 5 6 0.000009945 -0.000078950 0.000015056 6 1 0.000011332 0.000007840 -0.000000967 7 6 -0.000007645 0.000010549 0.000009397 8 1 -0.000014109 -0.000026117 -0.000023326 9 1 0.000002383 0.000042129 0.000000057 10 6 -0.000029232 0.000026871 -0.000004084 11 1 0.000015191 -0.000007184 -0.000022238 12 6 -0.000007365 0.000003618 0.000017711 13 1 -0.000014174 0.000014252 0.000017903 14 1 -0.000012889 -0.000022737 -0.000023601 15 1 0.000042767 -0.000009925 -0.000011442 16 8 -0.000051060 -0.000005377 -0.000004880 17 8 0.000144864 -0.000006764 -0.000028839 18 1 -0.000105929 0.000023490 0.000059383 19 8 -0.000100886 0.000020749 0.000020242 20 8 0.000128551 -0.000018827 0.000004098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144864 RMS 0.000038593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130137 RMS 0.000025263 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= -1.39D-06 DEPred=-1.22D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.4853D-01 4.0359D-02 Trust test= 1.14D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00388 0.00396 0.00471 0.00561 Eigenvalues --- 0.00679 0.01213 0.03380 0.03803 0.04067 Eigenvalues --- 0.04667 0.04757 0.05276 0.05564 0.05642 Eigenvalues --- 0.05697 0.05768 0.07632 0.08055 0.08989 Eigenvalues --- 0.12508 0.15893 0.15956 0.15998 0.16000 Eigenvalues --- 0.16020 0.16070 0.16445 0.17010 0.17882 Eigenvalues --- 0.20064 0.20626 0.25262 0.26489 0.28863 Eigenvalues --- 0.29206 0.30124 0.31007 0.33244 0.33921 Eigenvalues --- 0.34023 0.34038 0.34144 0.34156 0.34201 Eigenvalues --- 0.34226 0.34304 0.34556 0.35220 0.35380 Eigenvalues --- 0.36272 0.44257 0.52232 0.60093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.04754474D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13389 -0.10860 -0.03494 0.00476 0.00488 Iteration 1 RMS(Cart)= 0.00186405 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000143 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 2.05878 -0.00003 -0.00002 -0.00008 -0.00010 2.05868 R2 2.06002 -0.00004 -0.00005 -0.00008 -0.00013 2.05989 R3 2.05925 -0.00004 -0.00003 -0.00008 -0.00011 2.05914 R4 2.87109 -0.00003 -0.00008 -0.00007 -0.00014 2.87094 R5 2.06423 -0.00001 -0.00004 0.00000 -0.00003 2.06419 R6 2.88662 0.00000 -0.00003 0.00001 -0.00001 2.88661 R7 2.69896 0.00000 0.00003 0.00003 0.00005 2.69901 R8 2.06072 -0.00004 -0.00004 -0.00009 -0.00013 2.06059 R9 2.06233 -0.00004 -0.00004 -0.00009 -0.00013 2.06220 R10 2.87148 -0.00002 0.00001 -0.00005 -0.00003 2.87145 R11 2.06108 -0.00003 -0.00005 -0.00004 -0.00009 2.06100 R12 2.86020 -0.00002 -0.00006 0.00000 -0.00006 2.86015 R13 2.76688 -0.00003 -0.00001 -0.00012 -0.00013 2.76675 R14 2.05486 -0.00002 -0.00003 -0.00003 -0.00006 2.05480 R15 2.05888 -0.00003 -0.00003 -0.00009 -0.00012 2.05876 R16 2.05634 -0.00004 -0.00004 -0.00011 -0.00015 2.05619 R17 2.69519 0.00005 0.00001 0.00007 0.00008 2.69527 R18 1.81785 -0.00012 -0.00007 -0.00018 -0.00025 1.81760 R19 2.45551 -0.00013 0.00002 -0.00018 -0.00016 2.45535 A1 1.88623 0.00001 0.00003 0.00004 0.00007 1.88630 A2 1.88947 0.00000 0.00001 -0.00003 -0.00002 1.88946 A3 1.92183 -0.00002 -0.00003 -0.00014 -0.00017 1.92166 A4 1.90273 -0.00001 0.00001 -0.00003 -0.00002 1.90271 A5 1.93679 0.00000 -0.00004 0.00008 0.00005 1.93684 A6 1.92567 0.00001 0.00002 0.00007 0.00009 1.92576 A7 1.90967 -0.00002 -0.00006 0.00002 -0.00004 1.90963 A8 1.95425 0.00005 0.00006 0.00027 0.00032 1.95457 A9 1.94953 0.00001 0.00002 -0.00001 0.00001 1.94954 A10 1.91728 0.00000 -0.00002 0.00018 0.00015 1.91743 A11 1.75909 0.00001 -0.00001 -0.00003 -0.00004 1.75905 A12 1.96394 -0.00005 0.00001 -0.00044 -0.00043 1.96350 A13 1.89486 0.00000 -0.00004 -0.00006 -0.00010 1.89476 A14 1.88673 0.00002 0.00005 0.00025 0.00030 1.88702 A15 2.03636 -0.00002 -0.00004 -0.00015 -0.00020 2.03617 A16 1.86311 -0.00001 -0.00001 -0.00009 -0.00010 1.86301 A17 1.89209 0.00001 0.00008 0.00004 0.00012 1.89221 A18 1.88351 0.00000 -0.00003 0.00002 -0.00001 1.88350 A19 1.90344 0.00000 0.00002 0.00002 0.00004 1.90348 A20 2.03670 0.00000 -0.00003 -0.00004 -0.00007 2.03663 A21 1.84058 -0.00002 0.00006 -0.00029 -0.00023 1.84035 A22 1.92143 0.00000 -0.00001 0.00012 0.00011 1.92154 A23 1.83712 0.00000 -0.00008 0.00004 -0.00005 1.83707 A24 1.91282 0.00002 0.00004 0.00014 0.00018 1.91301 A25 1.94203 0.00002 -0.00003 0.00008 0.00005 1.94208 A26 1.90981 0.00000 -0.00001 0.00000 -0.00001 1.90981 A27 1.91504 0.00001 0.00001 0.00011 0.00012 1.91517 A28 1.88218 -0.00001 -0.00001 -0.00009 -0.00010 1.88208 A29 1.91176 -0.00002 0.00000 -0.00017 -0.00017 1.91159 A30 1.90236 0.00000 0.00004 0.00006 0.00010 1.90247 A31 1.90595 0.00000 0.00003 -0.00001 0.00002 1.90596 A32 1.76965 0.00004 -0.00007 0.00034 0.00027 1.76992 A33 1.95963 -0.00001 0.00008 -0.00006 0.00002 1.95965 D1 -1.00305 0.00000 0.00006 0.00015 0.00021 -1.00284 D2 1.12689 0.00002 0.00003 0.00056 0.00060 1.12749 D3 -2.93556 -0.00001 0.00011 0.00018 0.00028 -2.93528 D4 -3.09072 0.00000 0.00007 0.00014 0.00021 -3.09051 D5 -0.96078 0.00002 0.00004 0.00055 0.00059 -0.96018 D6 1.25996 -0.00001 0.00011 0.00016 0.00028 1.26024 D7 1.08159 -0.00001 0.00007 0.00007 0.00014 1.08174 D8 -3.07165 0.00001 0.00004 0.00048 0.00053 -3.07112 D9 -0.85092 -0.00001 0.00011 0.00010 0.00021 -0.85071 D10 1.30984 0.00000 0.00035 0.00147 0.00182 1.31166 D11 -0.70503 0.00000 0.00036 0.00147 0.00183 -0.70320 D12 -2.83024 0.00000 0.00039 0.00136 0.00175 -2.82849 D13 -2.84777 0.00001 0.00030 0.00180 0.00210 -2.84567 D14 1.42055 0.00001 0.00031 0.00180 0.00211 1.42266 D15 -0.70466 0.00001 0.00034 0.00169 0.00203 -0.70263 D16 -0.90313 0.00000 0.00027 0.00162 0.00190 -0.90124 D17 -2.91801 0.00000 0.00028 0.00163 0.00191 -2.91610 D18 1.23997 0.00000 0.00031 0.00151 0.00183 1.24180 D19 -1.14840 -0.00001 0.00004 0.00008 0.00012 -1.14828 D20 3.10833 0.00000 0.00011 0.00008 0.00019 3.10852 D21 1.06709 0.00001 0.00014 0.00008 0.00022 1.06731 D22 3.09616 0.00000 0.00017 0.00093 0.00110 3.09726 D23 -0.99691 0.00001 0.00014 0.00108 0.00123 -0.99568 D24 1.13077 0.00001 0.00022 0.00102 0.00124 1.13202 D25 -1.04248 0.00000 0.00014 0.00077 0.00092 -1.04156 D26 1.14764 0.00000 0.00012 0.00093 0.00105 1.14868 D27 -3.00787 0.00001 0.00020 0.00086 0.00106 -3.00681 D28 0.96927 -0.00001 0.00016 0.00070 0.00085 0.97013 D29 -3.12380 0.00000 0.00013 0.00085 0.00098 -3.12281 D30 -0.99612 0.00000 0.00021 0.00079 0.00100 -0.99512 D31 1.06783 -0.00001 0.00006 -0.00008 -0.00003 1.06780 D32 -1.01034 -0.00001 0.00009 -0.00002 0.00008 -1.01027 D33 -3.09680 -0.00001 0.00004 -0.00016 -0.00012 -3.09693 D34 -3.03430 0.00000 0.00005 0.00002 0.00007 -3.03422 D35 1.17072 0.00000 0.00009 0.00009 0.00017 1.17089 D36 -0.91574 0.00000 0.00003 -0.00006 -0.00003 -0.91577 D37 -1.02158 0.00001 -0.00003 0.00021 0.00018 -1.02140 D38 -3.09975 0.00001 0.00000 0.00028 0.00028 -3.09947 D39 1.09697 0.00001 -0.00005 0.00013 0.00009 1.09706 D40 2.85848 0.00000 0.00021 0.00065 0.00086 2.85934 D41 0.84693 0.00001 0.00020 0.00074 0.00093 0.84787 D42 -1.21889 0.00000 0.00024 0.00050 0.00074 -1.21815 D43 1.88954 0.00000 -0.00056 0.00000 -0.00055 1.88898 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005267 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-1.407766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.713093 -2.580112 0.149234 2 6 0 2.137908 -1.590375 -0.014352 3 1 0 2.692580 -1.308234 0.880602 4 1 0 2.827814 -1.649790 -0.855683 5 6 0 1.032909 -0.589742 -0.307266 6 1 0 0.461718 -0.923681 -1.176401 7 6 0 0.098990 -0.403095 0.887012 8 1 0 0.609424 0.204030 1.635255 9 1 0 -0.072763 -1.381113 1.339614 10 6 0 -1.255227 0.224453 0.602102 11 1 0 -1.834015 0.257308 1.525900 12 6 0 -1.247975 1.587499 -0.055783 13 1 0 -0.768271 1.552322 -1.030968 14 1 0 -0.689681 2.286778 0.565676 15 1 0 -2.268772 1.947914 -0.165410 16 8 0 1.556019 0.648201 -0.790762 17 8 0 2.314552 1.272724 0.243097 18 1 0 3.211832 1.159295 -0.084228 19 8 0 -1.955204 -0.732155 -0.257271 20 8 0 -3.232655 -0.501391 -0.312887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089407 0.000000 3 H 1.764077 1.090049 0.000000 4 H 1.765774 1.089651 1.774720 0.000000 5 C 2.152351 1.519238 2.163739 2.155492 0.000000 6 H 2.463131 2.145799 3.058739 2.495698 1.092324 7 C 2.808745 2.525723 2.747003 3.469541 1.527528 8 H 3.343320 2.877039 2.682532 3.816107 2.140748 9 H 2.458432 2.600784 2.804126 3.647583 2.135648 10 C 4.108722 3.897047 4.244039 4.723256 2.593343 11 H 4.746382 4.643542 4.832949 5.571500 3.506743 12 C 5.116536 4.643792 4.978962 5.266112 3.163235 13 H 4.962565 4.399537 4.879996 4.818306 2.890750 14 H 5.443654 4.833633 4.946006 5.467138 3.464638 15 H 6.037986 5.653418 6.025915 6.276555 4.166644 16 O 3.366047 2.439801 2.812981 2.627250 1.428256 17 O 3.900629 2.880073 2.685267 3.164150 2.326862 18 H 4.035330 2.952775 2.699855 2.938294 2.802960 19 O 4.127541 4.189167 4.819597 4.906874 2.991923 20 O 5.384706 5.487982 6.097853 6.192151 4.266483 6 7 8 9 10 6 H 0.000000 7 C 2.158763 0.000000 8 H 3.032979 1.090418 0.000000 9 H 2.612518 1.091268 1.750846 0.000000 10 C 2.725653 1.519504 2.131841 2.126026 0.000000 11 H 3.737320 2.140285 2.446466 2.412703 1.090632 12 C 3.238033 2.581791 2.867670 3.484381 1.513525 13 H 2.768504 2.873055 3.290088 3.835157 2.160388 14 H 3.829830 2.821467 2.677595 3.799078 2.138774 15 H 4.089466 3.498733 3.816745 4.262625 2.141650 16 O 1.953721 2.458269 2.641759 3.362967 3.165870 17 O 3.205022 2.851616 2.446972 3.734230 3.737790 18 H 3.618668 3.615821 3.262159 4.389711 4.615148 19 O 2.592874 2.374316 3.321960 2.552406 1.464101 20 O 3.817378 3.542496 4.365140 3.672817 2.296579 11 12 13 14 15 11 H 0.000000 12 C 2.148155 0.000000 13 H 3.057850 1.087354 0.000000 14 H 2.519976 1.089447 1.759225 0.000000 15 H 2.430574 1.088091 1.776847 1.772807 0.000000 16 O 4.124567 3.047106 2.505485 3.093222 4.087706 17 O 4.459514 3.588873 3.347419 3.187127 4.650765 18 H 5.372771 4.480407 4.109989 4.112833 5.537647 19 O 2.042897 2.433427 2.688169 3.375315 2.699914 20 O 2.431657 2.892839 3.287334 3.874594 2.636270 16 17 18 19 20 16 O 0.000000 17 O 1.426277 0.000000 18 H 1.871397 0.961831 0.000000 19 O 3.810339 4.743493 5.505070 0.000000 20 O 4.947860 5.850479 6.658947 1.299317 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.693324 -2.600270 0.128965 2 6 0 2.126247 -1.612780 -0.026760 3 1 0 2.680743 -1.341073 0.871525 4 1 0 2.817878 -1.671835 -0.866699 5 6 0 1.029833 -0.601597 -0.315672 6 1 0 0.458347 -0.925147 -1.188536 7 6 0 0.094259 -0.415821 0.877446 8 1 0 0.607430 0.182197 1.631131 9 1 0 -0.086278 -1.395532 1.322912 10 6 0 -1.254286 0.224185 0.593347 11 1 0 -1.835226 0.255254 1.515856 12 6 0 -1.234712 1.591583 -0.055188 13 1 0 -0.752737 1.559315 -1.029352 14 1 0 -0.672633 2.282242 0.572469 15 1 0 -2.252385 1.960679 -0.164976 16 8 0 1.563817 0.635499 -0.789351 17 8 0 2.324463 1.247035 0.250700 18 1 0 3.221691 1.128852 -0.075083 19 8 0 -1.959419 -0.721064 -0.274341 20 8 0 -3.234886 -0.479982 -0.331665 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8368873 0.9401212 0.7943012 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 500.8362007990 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 = 500.8238138725 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000005 0.000187 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864408574 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000003621 -0.000004569 0.000001370 2 6 -0.000007891 -0.000000182 0.000001103 3 1 0.000003910 -0.000000410 0.000004712 4 1 -0.000000095 0.000000805 -0.000002173 5 6 0.000011172 -0.000012377 0.000016829 6 1 -0.000002527 0.000000419 -0.000007167 7 6 -0.000007595 -0.000004027 -0.000005989 8 1 0.000003473 -0.000001733 0.000000909 9 1 -0.000006559 -0.000002309 0.000009940 10 6 0.000016331 0.000012233 0.000003572 11 1 0.000001589 0.000005017 0.000005856 12 6 0.000004145 -0.000021838 0.000004164 13 1 0.000001975 0.000004684 -0.000007975 14 1 -0.000000107 0.000004067 0.000003136 15 1 -0.000006172 0.000003929 -0.000005275 16 8 0.000007061 0.000022060 -0.000009883 17 8 -0.000010900 0.000005990 0.000018250 18 1 0.000007823 -0.000007603 -0.000014832 19 8 -0.000054572 0.000005196 -0.000013426 20 8 0.000042560 -0.000009352 -0.000003122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054572 RMS 0.000012103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043591 RMS 0.000007388 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.94D-07 DEPred=-1.41D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.96D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00390 0.00395 0.00475 0.00560 Eigenvalues --- 0.00675 0.01225 0.03380 0.03798 0.04168 Eigenvalues --- 0.04631 0.04758 0.05287 0.05569 0.05637 Eigenvalues --- 0.05693 0.05801 0.07655 0.08075 0.08985 Eigenvalues --- 0.12165 0.15608 0.15991 0.15995 0.16001 Eigenvalues --- 0.16060 0.16142 0.16682 0.17243 0.17995 Eigenvalues --- 0.19907 0.21003 0.25185 0.26604 0.28898 Eigenvalues --- 0.28922 0.30034 0.31134 0.33242 0.33958 Eigenvalues --- 0.34015 0.34097 0.34141 0.34160 0.34184 Eigenvalues --- 0.34259 0.34315 0.34826 0.35363 0.36155 Eigenvalues --- 0.37189 0.43933 0.53044 0.60746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.00328906D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06414 -0.00451 -0.02872 -0.02643 -0.00448 Iteration 1 RMS(Cart)= 0.00074609 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05868 0.00000 0.00000 0.00001 0.00000 2.05869 R2 2.05989 0.00001 -0.00001 0.00001 0.00000 2.05989 R3 2.05914 0.00000 0.00000 0.00000 -0.00001 2.05914 R4 2.87094 0.00000 -0.00003 -0.00001 -0.00004 2.87091 R5 2.06419 0.00001 -0.00001 0.00002 0.00002 2.06421 R6 2.88661 0.00000 -0.00001 0.00001 0.00000 2.88661 R7 2.69901 0.00002 0.00004 0.00004 0.00008 2.69909 R8 2.06059 0.00000 -0.00001 0.00000 -0.00001 2.06058 R9 2.06220 0.00001 -0.00001 0.00001 0.00000 2.06220 R10 2.87145 0.00000 0.00001 -0.00001 0.00000 2.87144 R11 2.06100 0.00000 -0.00001 0.00001 0.00000 2.06100 R12 2.86015 -0.00001 -0.00001 -0.00003 -0.00004 2.86011 R13 2.76675 0.00002 -0.00001 0.00005 0.00004 2.76679 R14 2.05480 0.00001 0.00000 0.00001 0.00002 2.05482 R15 2.05876 0.00000 -0.00001 0.00001 0.00000 2.05875 R16 2.05619 0.00001 -0.00001 0.00002 0.00000 2.05620 R17 2.69527 0.00000 0.00000 0.00001 0.00001 2.69528 R18 1.81760 0.00001 -0.00001 0.00000 -0.00001 1.81759 R19 2.45535 -0.00004 0.00004 -0.00011 -0.00007 2.45529 A1 1.88630 0.00000 0.00000 0.00002 0.00002 1.88632 A2 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A3 1.92166 0.00000 -0.00002 -0.00001 -0.00004 1.92162 A4 1.90271 0.00000 0.00001 -0.00001 0.00000 1.90271 A5 1.93684 0.00000 0.00000 0.00004 0.00004 1.93688 A6 1.92576 0.00000 0.00001 -0.00003 -0.00002 1.92574 A7 1.90963 0.00000 -0.00002 -0.00001 -0.00003 1.90960 A8 1.95457 0.00000 0.00005 0.00006 0.00010 1.95468 A9 1.94954 0.00000 0.00001 0.00005 0.00007 1.94961 A10 1.91743 0.00000 0.00002 -0.00003 -0.00001 1.91742 A11 1.75905 0.00000 -0.00001 -0.00006 -0.00007 1.75898 A12 1.96350 0.00000 -0.00005 -0.00003 -0.00007 1.96343 A13 1.89476 0.00000 -0.00002 -0.00004 -0.00006 1.89470 A14 1.88702 0.00001 0.00007 0.00011 0.00017 1.88720 A15 2.03617 -0.00001 -0.00008 -0.00004 -0.00011 2.03605 A16 1.86301 0.00000 0.00000 -0.00004 -0.00004 1.86297 A17 1.89221 0.00001 0.00004 0.00003 0.00006 1.89227 A18 1.88350 0.00000 0.00000 -0.00002 -0.00002 1.88348 A19 1.90348 0.00000 0.00003 -0.00002 0.00001 1.90349 A20 2.03663 0.00001 -0.00004 0.00005 0.00000 2.03663 A21 1.84035 0.00000 -0.00002 -0.00002 -0.00004 1.84031 A22 1.92154 0.00000 0.00001 0.00000 0.00001 1.92154 A23 1.83707 0.00000 -0.00001 0.00005 0.00004 1.83711 A24 1.91301 -0.00001 0.00004 -0.00006 -0.00002 1.91299 A25 1.94208 0.00001 -0.00002 0.00007 0.00005 1.94213 A26 1.90981 0.00000 0.00000 0.00000 0.00000 1.90980 A27 1.91517 0.00000 0.00002 0.00000 0.00002 1.91518 A28 1.88208 0.00000 -0.00002 0.00000 -0.00001 1.88206 A29 1.91159 0.00000 -0.00002 -0.00005 -0.00007 1.91153 A30 1.90247 0.00000 0.00004 -0.00003 0.00001 1.90248 A31 1.90596 0.00000 0.00002 -0.00003 -0.00001 1.90595 A32 1.76992 -0.00002 0.00000 -0.00016 -0.00016 1.76977 A33 1.95965 0.00001 0.00001 0.00004 0.00005 1.95970 D1 -1.00284 0.00000 0.00008 -0.00010 -0.00002 -1.00285 D2 1.12749 0.00000 0.00012 -0.00010 0.00001 1.12750 D3 -2.93528 0.00000 0.00010 -0.00005 0.00005 -2.93523 D4 -3.09051 0.00000 0.00010 -0.00014 -0.00004 -3.09055 D5 -0.96018 0.00000 0.00013 -0.00014 -0.00001 -0.96019 D6 1.26024 0.00000 0.00011 -0.00009 0.00002 1.26026 D7 1.08174 0.00000 0.00007 -0.00013 -0.00005 1.08168 D8 -3.07112 0.00000 0.00011 -0.00013 -0.00002 -3.07114 D9 -0.85071 0.00000 0.00009 -0.00008 0.00001 -0.85069 D10 1.31166 0.00000 0.00038 0.00044 0.00082 1.31248 D11 -0.70320 0.00000 0.00035 0.00045 0.00081 -0.70239 D12 -2.82849 0.00000 0.00035 0.00042 0.00077 -2.82771 D13 -2.84567 0.00000 0.00039 0.00045 0.00084 -2.84483 D14 1.42266 0.00000 0.00037 0.00046 0.00083 1.42349 D15 -0.70263 0.00000 0.00036 0.00043 0.00080 -0.70183 D16 -0.90124 0.00000 0.00036 0.00035 0.00071 -0.90053 D17 -2.91610 0.00000 0.00034 0.00036 0.00069 -2.91540 D18 1.24180 0.00000 0.00033 0.00033 0.00066 1.24246 D19 -1.14828 0.00000 0.00008 0.00030 0.00039 -1.14789 D20 3.10852 0.00000 0.00011 0.00032 0.00043 3.10896 D21 1.06731 0.00001 0.00012 0.00040 0.00052 1.06783 D22 3.09726 0.00001 0.00028 0.00028 0.00056 3.09782 D23 -0.99568 0.00001 0.00028 0.00030 0.00058 -0.99510 D24 1.13202 0.00000 0.00029 0.00025 0.00053 1.13255 D25 -1.04156 0.00000 0.00022 0.00023 0.00045 -1.04111 D26 1.14868 0.00000 0.00023 0.00025 0.00047 1.14916 D27 -3.00681 0.00000 0.00023 0.00019 0.00042 -3.00638 D28 0.97013 0.00000 0.00024 0.00019 0.00043 0.97055 D29 -3.12281 0.00000 0.00025 0.00020 0.00045 -3.12236 D30 -0.99512 0.00000 0.00025 0.00015 0.00040 -0.99472 D31 1.06780 0.00000 0.00006 -0.00022 -0.00016 1.06765 D32 -1.01027 0.00000 0.00010 -0.00027 -0.00017 -1.01044 D33 -3.09693 0.00000 0.00004 -0.00023 -0.00020 -3.09712 D34 -3.03422 0.00000 0.00007 -0.00021 -0.00014 -3.03436 D35 1.17089 0.00000 0.00011 -0.00026 -0.00015 1.17074 D36 -0.91577 0.00000 0.00005 -0.00023 -0.00018 -0.91594 D37 -1.02140 0.00000 0.00009 -0.00019 -0.00010 -1.02149 D38 -3.09947 0.00000 0.00013 -0.00024 -0.00011 -3.09958 D39 1.09706 0.00000 0.00007 -0.00020 -0.00013 1.09693 D40 2.85934 0.00000 0.00032 0.00004 0.00037 2.85971 D41 0.84787 0.00000 0.00031 0.00005 0.00036 0.84822 D42 -1.21815 0.00000 0.00028 0.00006 0.00033 -1.21782 D43 1.88898 0.00000 -0.00010 0.00023 0.00013 1.88911 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002332 0.001800 NO RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-2.007656D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.712418 -2.580051 0.148253 2 6 0 2.137615 -1.590379 -0.014748 3 1 0 2.692434 -1.308977 0.880346 4 1 0 2.827459 -1.649548 -0.856143 5 6 0 1.032979 -0.589201 -0.307059 6 1 0 0.461688 -0.922447 -1.176405 7 6 0 0.099062 -0.402814 0.887265 8 1 0 0.609426 0.204426 1.635454 9 1 0 -0.072545 -1.380808 1.339977 10 6 0 -1.255260 0.224463 0.602271 11 1 0 -1.833903 0.257726 1.526147 12 6 0 -1.248254 1.587152 -0.056311 13 1 0 -0.768584 1.551600 -1.031508 14 1 0 -0.690063 2.286844 0.564772 15 1 0 -2.269109 1.947346 -0.166132 16 8 0 1.556441 0.648894 -0.789912 17 8 0 2.315654 1.272358 0.244095 18 1 0 3.212691 1.158809 -0.083845 19 8 0 -1.955239 -0.732667 -0.256552 20 8 0 -3.232637 -0.501890 -0.312487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089409 0.000000 3 H 1.764091 1.090048 0.000000 4 H 1.765776 1.089648 1.774716 0.000000 5 C 2.152308 1.519218 2.163747 2.155456 0.000000 6 H 2.463066 2.145766 3.058735 2.495620 1.092332 7 C 2.808811 2.525794 2.747136 3.469578 1.527531 8 H 3.343900 2.877473 2.683188 3.816405 2.140700 9 H 2.458553 2.600771 2.803841 3.647628 2.135779 10 C 4.108351 3.896917 4.244178 4.723080 2.593254 11 H 4.746364 4.643577 4.833151 5.571472 3.506699 12 C 5.115956 4.643548 4.979348 5.265681 3.162816 13 H 4.961628 4.399071 4.880239 4.817637 2.890239 14 H 5.443534 4.833680 4.946797 5.466914 3.464187 15 H 6.037277 5.653108 6.026248 6.276047 4.166259 16 O 3.366091 2.439874 2.813094 2.627301 1.428299 17 O 3.900529 2.879923 2.685157 3.163858 2.326892 18 H 4.035314 2.952727 2.700056 2.937979 2.802947 19 O 4.126549 4.188746 4.819288 4.906565 2.992086 20 O 5.383735 5.487537 6.097598 6.191724 4.266512 6 7 8 9 10 6 H 0.000000 7 C 2.158762 0.000000 8 H 3.032857 1.090411 0.000000 9 H 2.612983 1.091270 1.750816 0.000000 10 C 2.725253 1.519502 2.131882 2.126011 0.000000 11 H 3.737156 2.140289 2.446354 2.412849 1.090634 12 C 3.236758 2.581775 2.867921 3.484351 1.513505 13 H 2.766853 2.873018 3.290360 3.835027 2.160412 14 H 3.828548 2.821521 2.677964 3.799203 2.138754 15 H 4.088229 3.498733 3.816994 4.262613 2.141648 16 O 1.953708 2.458244 2.641361 3.362991 3.166066 17 O 3.205024 2.851867 2.446951 3.734132 3.738689 18 H 3.618472 3.616131 3.262487 4.389727 4.615880 19 O 2.593006 2.374295 3.321948 2.552162 1.464120 20 O 3.817232 3.542519 4.365181 3.672781 2.296604 11 12 13 14 15 11 H 0.000000 12 C 2.148146 0.000000 13 H 3.057877 1.087362 0.000000 14 H 2.519907 1.089445 1.759221 0.000000 15 H 2.430643 1.088093 1.776813 1.772814 0.000000 16 O 4.124509 3.047099 2.505791 3.092706 4.087776 17 O 4.460040 3.590373 3.349278 3.188471 4.652306 18 H 5.373280 4.481548 4.111314 4.113959 5.538836 19 O 2.042944 2.433410 2.688231 3.375306 2.699844 20 O 2.431881 2.892663 3.287153 3.874442 2.636012 16 17 18 19 20 16 O 0.000000 17 O 1.426282 0.000000 18 H 1.871286 0.961828 0.000000 19 O 3.811179 4.744608 5.505908 0.000000 20 O 4.948485 5.851604 6.659764 1.299281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.691958 -2.600534 0.127843 2 6 0 2.125479 -1.613225 -0.027377 3 1 0 2.680204 -1.342324 0.871009 4 1 0 2.817012 -1.672245 -0.867396 5 6 0 1.029649 -0.601276 -0.315716 6 1 0 0.457971 -0.924060 -1.188748 7 6 0 0.094154 -0.415469 0.877462 8 1 0 0.607413 0.182600 1.631038 9 1 0 -0.086446 -1.395088 1.323109 10 6 0 -1.254363 0.224552 0.593274 11 1 0 -1.835120 0.256220 1.515879 12 6 0 -1.234747 1.591552 -0.056053 13 1 0 -0.752845 1.558735 -1.030245 14 1 0 -0.672593 2.282542 0.571168 15 1 0 -2.252400 1.960650 -0.166031 16 8 0 1.564250 0.635812 -0.788848 17 8 0 2.325737 1.246181 0.251281 18 1 0 3.222686 1.127660 -0.075136 19 8 0 -1.959742 -0.721122 -0.273783 20 8 0 -3.235103 -0.479741 -0.331404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8374069 0.9399476 0.7941861 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 500.8272334478 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 = 500.8148469470 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000004 0.000094 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864408609 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 -0.000002456 -0.000002796 0.000001419 2 6 -0.000004681 0.000001199 0.000002466 3 1 0.000001928 -0.000000198 0.000004824 4 1 0.000003326 -0.000001159 -0.000003306 5 6 -0.000000937 -0.000000969 -0.000004831 6 1 -0.000001184 -0.000003104 -0.000003357 7 6 -0.000003314 0.000000157 -0.000008063 8 1 0.000001543 0.000004101 0.000005885 9 1 -0.000002170 -0.000003693 0.000002807 10 6 0.000014689 0.000009449 0.000007058 11 1 -0.000002721 0.000002619 0.000003183 12 6 0.000004696 -0.000010052 -0.000002921 13 1 0.000002492 0.000001332 -0.000004029 14 1 -0.000000068 0.000005711 0.000003160 15 1 -0.000005885 0.000002868 -0.000001281 16 8 -0.000004925 -0.000002149 0.000003572 17 8 -0.000009483 0.000001796 0.000006060 18 1 0.000015845 -0.000000224 -0.000000839 19 8 -0.000020667 -0.000003071 -0.000010893 20 8 0.000013971 -0.000001818 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020667 RMS 0.000005915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014990 RMS 0.000003496 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.52D-08 DEPred=-2.01D-08 R= 1.76D+00 Trust test= 1.76D+00 RLast= 2.97D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00383 0.00391 0.00467 0.00561 Eigenvalues --- 0.00674 0.01248 0.03379 0.03787 0.04298 Eigenvalues --- 0.04724 0.04755 0.05300 0.05568 0.05627 Eigenvalues --- 0.05691 0.05803 0.07662 0.08099 0.08958 Eigenvalues --- 0.12102 0.15483 0.15994 0.15999 0.16016 Eigenvalues --- 0.16070 0.16164 0.16765 0.17164 0.18422 Eigenvalues --- 0.19763 0.20994 0.25411 0.26872 0.28893 Eigenvalues --- 0.29013 0.30228 0.31228 0.33105 0.33988 Eigenvalues --- 0.34020 0.34091 0.34157 0.34170 0.34223 Eigenvalues --- 0.34261 0.34319 0.34838 0.35301 0.36982 Eigenvalues --- 0.37444 0.43886 0.53936 0.57985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.03515805D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16759 -0.14255 -0.05577 0.02313 0.00759 Iteration 1 RMS(Cart)= 0.00022946 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00000 0.00000 0.00001 0.00001 2.05869 R2 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R3 2.05914 0.00001 0.00000 0.00002 0.00001 2.05915 R4 2.87091 0.00000 0.00000 -0.00001 -0.00001 2.87090 R5 2.06421 0.00000 0.00001 0.00001 0.00001 2.06422 R6 2.88661 0.00000 0.00000 0.00000 0.00000 2.88661 R7 2.69909 0.00000 0.00001 0.00000 0.00001 2.69910 R8 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R9 2.06220 0.00000 0.00000 0.00001 0.00001 2.06221 R10 2.87144 0.00000 -0.00001 0.00000 -0.00001 2.87143 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.86011 0.00000 0.00000 -0.00001 -0.00002 2.86010 R13 2.76679 0.00001 0.00001 0.00004 0.00005 2.76684 R14 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R15 2.05875 0.00001 0.00000 0.00001 0.00001 2.05877 R16 2.05620 0.00001 0.00000 0.00002 0.00002 2.05622 R17 2.69528 0.00001 0.00000 0.00002 0.00003 2.69531 R18 1.81759 0.00001 0.00000 0.00002 0.00002 1.81761 R19 2.45529 -0.00001 -0.00003 0.00000 -0.00003 2.45525 A1 1.88632 0.00000 0.00000 0.00000 0.00001 1.88633 A2 1.88946 0.00000 0.00000 0.00000 0.00000 1.88947 A3 1.92162 0.00000 0.00000 -0.00001 -0.00002 1.92161 A4 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A5 1.93688 0.00000 0.00001 0.00000 0.00001 1.93689 A6 1.92574 0.00000 -0.00001 0.00000 0.00000 1.92574 A7 1.90960 0.00000 0.00000 -0.00001 -0.00001 1.90959 A8 1.95468 0.00000 0.00001 0.00000 0.00001 1.95469 A9 1.94961 0.00000 0.00001 0.00001 0.00001 1.94962 A10 1.91742 0.00000 0.00000 0.00003 0.00003 1.91745 A11 1.75898 0.00000 -0.00001 0.00003 0.00002 1.75900 A12 1.96343 0.00000 -0.00002 -0.00004 -0.00006 1.96337 A13 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A14 1.88720 0.00000 0.00002 0.00002 0.00004 1.88724 A15 2.03605 0.00000 -0.00001 -0.00002 -0.00002 2.03603 A16 1.86297 0.00000 -0.00001 0.00000 -0.00001 1.86296 A17 1.89227 0.00000 0.00000 0.00001 0.00001 1.89228 A18 1.88348 0.00000 0.00000 -0.00001 -0.00001 1.88347 A19 1.90349 0.00000 0.00000 0.00002 0.00001 1.90350 A20 2.03663 0.00001 0.00001 0.00002 0.00003 2.03666 A21 1.84031 0.00000 -0.00002 0.00001 -0.00001 1.84030 A22 1.92154 0.00000 0.00000 -0.00001 -0.00001 1.92154 A23 1.83711 0.00000 0.00002 -0.00002 0.00000 1.83711 A24 1.91299 0.00000 -0.00001 -0.00002 -0.00003 1.91296 A25 1.94213 0.00000 0.00002 0.00001 0.00003 1.94215 A26 1.90980 0.00000 0.00000 0.00002 0.00002 1.90982 A27 1.91518 0.00000 0.00000 -0.00002 -0.00002 1.91516 A28 1.88206 0.00000 0.00000 0.00001 0.00001 1.88207 A29 1.91153 0.00000 -0.00001 0.00000 -0.00001 1.91152 A30 1.90248 0.00000 -0.00001 -0.00002 -0.00002 1.90246 A31 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A32 1.76977 0.00001 -0.00001 0.00002 0.00001 1.76978 A33 1.95970 0.00000 -0.00001 0.00002 0.00002 1.95972 D1 -1.00285 0.00000 -0.00002 -0.00001 -0.00003 -1.00289 D2 1.12750 0.00000 0.00000 0.00001 0.00000 1.12751 D3 -2.93523 0.00000 -0.00001 -0.00005 -0.00006 -2.93529 D4 -3.09055 0.00000 -0.00002 -0.00001 -0.00004 -3.09059 D5 -0.96019 0.00000 -0.00001 0.00001 0.00000 -0.96019 D6 1.26026 0.00000 -0.00002 -0.00004 -0.00006 1.26019 D7 1.08168 0.00000 -0.00002 -0.00002 -0.00004 1.08164 D8 -3.07114 0.00000 -0.00001 0.00001 0.00000 -3.07115 D9 -0.85069 0.00000 -0.00002 -0.00005 -0.00007 -0.85076 D10 1.31248 0.00000 0.00010 0.00010 0.00020 1.31268 D11 -0.70239 0.00000 0.00010 0.00010 0.00020 -0.70220 D12 -2.82771 0.00000 0.00009 0.00010 0.00019 -2.82753 D13 -2.84483 0.00000 0.00012 0.00010 0.00022 -2.84461 D14 1.42349 0.00000 0.00012 0.00010 0.00021 1.42370 D15 -0.70183 0.00000 0.00011 0.00010 0.00020 -0.70163 D16 -0.90053 0.00000 0.00010 0.00013 0.00023 -0.90030 D17 -2.91540 0.00000 0.00010 0.00012 0.00022 -2.91518 D18 1.24246 0.00000 0.00009 0.00013 0.00021 1.24268 D19 -1.14789 0.00000 0.00006 -0.00003 0.00003 -1.14786 D20 3.10896 0.00000 0.00006 -0.00003 0.00002 3.10898 D21 1.06783 0.00000 0.00007 -0.00006 0.00001 1.06783 D22 3.09782 0.00000 0.00005 0.00011 0.00016 3.09798 D23 -0.99510 0.00000 0.00006 0.00012 0.00019 -0.99491 D24 1.13255 0.00000 0.00005 0.00011 0.00016 1.13271 D25 -1.04111 0.00000 0.00004 0.00010 0.00014 -1.04097 D26 1.14916 0.00000 0.00005 0.00011 0.00017 1.14933 D27 -3.00638 0.00000 0.00003 0.00011 0.00014 -3.00624 D28 0.97055 0.00000 0.00003 0.00009 0.00013 0.97068 D29 -3.12236 0.00000 0.00004 0.00011 0.00015 -3.12221 D30 -0.99472 0.00000 0.00002 0.00010 0.00013 -0.99459 D31 1.06765 0.00000 -0.00005 -0.00014 -0.00018 1.06746 D32 -1.01044 0.00000 -0.00006 -0.00017 -0.00023 -1.01066 D33 -3.09712 0.00000 -0.00005 -0.00015 -0.00020 -3.09732 D34 -3.03436 0.00000 -0.00004 -0.00011 -0.00015 -3.03451 D35 1.17074 0.00000 -0.00005 -0.00014 -0.00019 1.17055 D36 -0.91594 0.00000 -0.00004 -0.00012 -0.00016 -0.91610 D37 -1.02149 0.00000 -0.00002 -0.00015 -0.00017 -1.02166 D38 -3.09958 0.00000 -0.00003 -0.00018 -0.00021 -3.09979 D39 1.09693 0.00000 -0.00003 -0.00016 -0.00018 1.09674 D40 2.85971 0.00000 0.00001 -0.00002 -0.00001 2.85970 D41 0.84822 0.00000 0.00001 -0.00003 -0.00002 0.84820 D42 -1.21782 0.00000 0.00000 0.00000 0.00000 -1.21781 D43 1.88911 0.00000 0.00019 -0.00003 0.00016 1.88927 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.031143D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5275 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0874 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4263 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2993 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0782 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2582 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1008 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0174 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9748 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3367 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4121 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9947 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7042 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8602 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7822 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.496 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5584 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1284 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.6573 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7405 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4191 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.9155 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.0621 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.6904 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4422 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0964 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2586 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.6062 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2757 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4238 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.732 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8342 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.5225 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0042 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.203 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4002 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2826 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.4594 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6011 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -168.1763 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.0755 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.0151 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.2075 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.976 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.9636 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.741 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 75.1995 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -40.2442 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -162.0161 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -162.9966 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 81.5597 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -40.2121 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.5965 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -167.0402 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 71.1879 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.7692 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.13 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.182 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 177.4921 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -57.0147 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 64.8903 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -59.6513 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 65.8419 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -172.2531 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 55.6087 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -178.8982 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -56.9932 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 61.1716 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.8938 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.452 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -173.8561 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 67.0785 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -52.4797 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.5273 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -177.5926 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 62.8492 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 163.8492 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.5997 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -69.7757 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.2381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.712418 -2.580051 0.148253 2 6 0 2.137615 -1.590379 -0.014748 3 1 0 2.692434 -1.308977 0.880346 4 1 0 2.827459 -1.649548 -0.856143 5 6 0 1.032979 -0.589201 -0.307059 6 1 0 0.461688 -0.922447 -1.176405 7 6 0 0.099062 -0.402814 0.887265 8 1 0 0.609426 0.204426 1.635454 9 1 0 -0.072545 -1.380808 1.339977 10 6 0 -1.255260 0.224463 0.602271 11 1 0 -1.833903 0.257726 1.526147 12 6 0 -1.248254 1.587152 -0.056311 13 1 0 -0.768584 1.551600 -1.031508 14 1 0 -0.690063 2.286844 0.564772 15 1 0 -2.269109 1.947346 -0.166132 16 8 0 1.556441 0.648894 -0.789912 17 8 0 2.315654 1.272358 0.244095 18 1 0 3.212691 1.158809 -0.083845 19 8 0 -1.955239 -0.732667 -0.256552 20 8 0 -3.232637 -0.501890 -0.312487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089409 0.000000 3 H 1.764091 1.090048 0.000000 4 H 1.765776 1.089648 1.774716 0.000000 5 C 2.152308 1.519218 2.163747 2.155456 0.000000 6 H 2.463066 2.145766 3.058735 2.495620 1.092332 7 C 2.808811 2.525794 2.747136 3.469578 1.527531 8 H 3.343900 2.877473 2.683188 3.816405 2.140700 9 H 2.458553 2.600771 2.803841 3.647628 2.135779 10 C 4.108351 3.896917 4.244178 4.723080 2.593254 11 H 4.746364 4.643577 4.833151 5.571472 3.506699 12 C 5.115956 4.643548 4.979348 5.265681 3.162816 13 H 4.961628 4.399071 4.880239 4.817637 2.890239 14 H 5.443534 4.833680 4.946797 5.466914 3.464187 15 H 6.037277 5.653108 6.026248 6.276047 4.166259 16 O 3.366091 2.439874 2.813094 2.627301 1.428299 17 O 3.900529 2.879923 2.685157 3.163858 2.326892 18 H 4.035314 2.952727 2.700056 2.937979 2.802947 19 O 4.126549 4.188746 4.819288 4.906565 2.992086 20 O 5.383735 5.487537 6.097598 6.191724 4.266512 6 7 8 9 10 6 H 0.000000 7 C 2.158762 0.000000 8 H 3.032857 1.090411 0.000000 9 H 2.612983 1.091270 1.750816 0.000000 10 C 2.725253 1.519502 2.131882 2.126011 0.000000 11 H 3.737156 2.140289 2.446354 2.412849 1.090634 12 C 3.236758 2.581775 2.867921 3.484351 1.513505 13 H 2.766853 2.873018 3.290360 3.835027 2.160412 14 H 3.828548 2.821521 2.677964 3.799203 2.138754 15 H 4.088229 3.498733 3.816994 4.262613 2.141648 16 O 1.953708 2.458244 2.641361 3.362991 3.166066 17 O 3.205024 2.851867 2.446951 3.734132 3.738689 18 H 3.618472 3.616131 3.262487 4.389727 4.615880 19 O 2.593006 2.374295 3.321948 2.552162 1.464120 20 O 3.817232 3.542519 4.365181 3.672781 2.296604 11 12 13 14 15 11 H 0.000000 12 C 2.148146 0.000000 13 H 3.057877 1.087362 0.000000 14 H 2.519907 1.089445 1.759221 0.000000 15 H 2.430643 1.088093 1.776813 1.772814 0.000000 16 O 4.124509 3.047099 2.505791 3.092706 4.087776 17 O 4.460040 3.590373 3.349278 3.188471 4.652306 18 H 5.373280 4.481548 4.111314 4.113959 5.538836 19 O 2.042944 2.433410 2.688231 3.375306 2.699844 20 O 2.431881 2.892663 3.287153 3.874442 2.636012 16 17 18 19 20 16 O 0.000000 17 O 1.426282 0.000000 18 H 1.871286 0.961828 0.000000 19 O 3.811179 4.744608 5.505908 0.000000 20 O 4.948485 5.851604 6.659764 1.299281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.691958 -2.600534 0.127843 2 6 0 2.125479 -1.613225 -0.027377 3 1 0 2.680204 -1.342324 0.871009 4 1 0 2.817012 -1.672245 -0.867396 5 6 0 1.029649 -0.601276 -0.315716 6 1 0 0.457971 -0.924060 -1.188748 7 6 0 0.094154 -0.415469 0.877462 8 1 0 0.607413 0.182600 1.631038 9 1 0 -0.086446 -1.395088 1.323109 10 6 0 -1.254363 0.224552 0.593274 11 1 0 -1.835120 0.256220 1.515879 12 6 0 -1.234747 1.591552 -0.056053 13 1 0 -0.752845 1.558735 -1.030245 14 1 0 -0.672593 2.282542 0.571168 15 1 0 -2.252400 1.960650 -0.166031 16 8 0 1.564250 0.635812 -0.788848 17 8 0 2.325737 1.246181 0.251281 18 1 0 3.222686 1.127660 -0.075136 19 8 0 -1.959742 -0.721122 -0.273783 20 8 0 -3.235103 -0.479741 -0.331404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8374069 0.9399476 0.7941861 ********************************************************************** 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 -- -19.36782 -19.31948 -19.31826 -19.31720 -10.35494 Alpha occ. eigenvalues -- -10.35350 -10.29878 -10.28773 -10.27860 -1.30328 Alpha occ. eigenvalues -- -1.24364 -1.02960 -0.98865 -0.88656 -0.85361 Alpha occ. eigenvalues -- -0.80204 -0.72345 -0.69132 -0.62721 -0.61508 Alpha occ. eigenvalues -- -0.59895 -0.58679 -0.58197 -0.55474 -0.53375 Alpha occ. eigenvalues -- -0.51729 -0.49011 -0.48265 -0.48038 -0.47840 Alpha occ. eigenvalues -- -0.45348 -0.44164 -0.43089 -0.39566 -0.36271 Alpha occ. eigenvalues -- -0.36073 -0.35923 Alpha virt. eigenvalues -- 0.02542 0.03518 0.03831 0.04145 0.05344 Alpha virt. eigenvalues -- 0.05562 0.05858 0.06061 0.06858 0.07895 Alpha virt. eigenvalues -- 0.08021 0.09292 0.10454 0.11046 0.11332 Alpha virt. eigenvalues -- 0.11599 0.11999 0.12146 0.12714 0.13194 Alpha virt. eigenvalues -- 0.13792 0.14023 0.14429 0.14729 0.15307 Alpha virt. eigenvalues -- 0.15720 0.15787 0.16462 0.17048 0.18006 Alpha virt. eigenvalues -- 0.18148 0.19191 0.19263 0.19842 0.20454 Alpha virt. eigenvalues -- 0.21137 0.21530 0.22015 0.22823 0.23226 Alpha virt. eigenvalues -- 0.23498 0.23734 0.24486 0.25196 0.25440 Alpha virt. eigenvalues -- 0.26039 0.26798 0.27168 0.27701 0.27855 Alpha virt. eigenvalues -- 0.28178 0.28757 0.29103 0.29651 0.30652 Alpha virt. eigenvalues -- 0.31554 0.31711 0.32214 0.32837 0.33226 Alpha virt. eigenvalues -- 0.33933 0.34098 0.34516 0.35151 0.35595 Alpha virt. eigenvalues -- 0.36128 0.36804 0.37077 0.37704 0.38229 Alpha virt. eigenvalues -- 0.38425 0.38838 0.39160 0.39525 0.40589 Alpha virt. eigenvalues -- 0.40824 0.41111 0.41207 0.41739 0.42601 Alpha virt. eigenvalues -- 0.42684 0.43847 0.44063 0.44277 0.45039 Alpha virt. eigenvalues -- 0.45299 0.46130 0.46652 0.46820 0.47344 Alpha virt. eigenvalues -- 0.47523 0.48103 0.49295 0.49900 0.50142 Alpha virt. eigenvalues -- 0.50541 0.51066 0.51465 0.52206 0.52938 Alpha virt. eigenvalues -- 0.53586 0.53767 0.54678 0.54944 0.55780 Alpha virt. eigenvalues -- 0.56086 0.56364 0.57017 0.57487 0.58653 Alpha virt. eigenvalues -- 0.59939 0.60399 0.60467 0.61103 0.61517 Alpha virt. eigenvalues -- 0.62092 0.62465 0.63305 0.63722 0.64448 Alpha virt. eigenvalues -- 0.64907 0.66426 0.67803 0.68404 0.68971 Alpha virt. eigenvalues -- 0.69880 0.70810 0.71603 0.72006 0.73671 Alpha virt. eigenvalues -- 0.74196 0.75034 0.75318 0.76683 0.77388 Alpha virt. eigenvalues -- 0.77855 0.78161 0.78330 0.79253 0.79717 Alpha virt. eigenvalues -- 0.80530 0.81156 0.81720 0.82128 0.82978 Alpha virt. eigenvalues -- 0.83280 0.84127 0.85332 0.85551 0.85926 Alpha virt. eigenvalues -- 0.86331 0.87341 0.87652 0.88225 0.88783 Alpha virt. eigenvalues -- 0.89576 0.89963 0.90700 0.91160 0.91453 Alpha virt. eigenvalues -- 0.92487 0.93145 0.93786 0.94790 0.95258 Alpha virt. eigenvalues -- 0.95822 0.96782 0.97521 0.98253 0.98527 Alpha virt. eigenvalues -- 0.98811 0.99673 1.00180 1.00947 1.01568 Alpha virt. eigenvalues -- 1.01879 1.02308 1.03265 1.03881 1.04383 Alpha virt. eigenvalues -- 1.04891 1.05261 1.06241 1.06965 1.07310 Alpha virt. eigenvalues -- 1.08391 1.08992 1.09929 1.10499 1.10604 Alpha virt. eigenvalues -- 1.11105 1.12101 1.12708 1.13738 1.14689 Alpha virt. eigenvalues -- 1.15102 1.16311 1.16611 1.17952 1.18649 Alpha virt. eigenvalues -- 1.19280 1.20389 1.21675 1.21955 1.22594 Alpha virt. eigenvalues -- 1.23107 1.23650 1.24925 1.25476 1.25795 Alpha virt. eigenvalues -- 1.26757 1.27496 1.28364 1.30161 1.31015 Alpha virt. eigenvalues -- 1.31406 1.32180 1.32781 1.33742 1.34542 Alpha virt. eigenvalues -- 1.35045 1.35961 1.36760 1.37110 1.38348 Alpha virt. eigenvalues -- 1.39418 1.39777 1.40893 1.41475 1.42710 Alpha virt. eigenvalues -- 1.44218 1.44671 1.45223 1.46212 1.46854 Alpha virt. eigenvalues -- 1.47607 1.48170 1.48757 1.49970 1.50244 Alpha virt. eigenvalues -- 1.51803 1.52329 1.52905 1.53745 1.54112 Alpha virt. eigenvalues -- 1.54786 1.55131 1.56545 1.56973 1.58449 Alpha virt. eigenvalues -- 1.58571 1.59236 1.60497 1.61314 1.61849 Alpha virt. eigenvalues -- 1.61947 1.62742 1.63419 1.64400 1.65605 Alpha virt. eigenvalues -- 1.66129 1.67430 1.68013 1.69146 1.69307 Alpha virt. eigenvalues -- 1.70502 1.71249 1.71841 1.72669 1.73510 Alpha virt. eigenvalues -- 1.74426 1.74695 1.75638 1.76287 1.78173 Alpha virt. eigenvalues -- 1.78583 1.80092 1.80838 1.81136 1.81471 Alpha virt. eigenvalues -- 1.82997 1.83500 1.83715 1.84548 1.86280 Alpha virt. eigenvalues -- 1.86902 1.87479 1.88044 1.89118 1.89871 Alpha virt. eigenvalues -- 1.90409 1.91176 1.92019 1.93166 1.95143 Alpha virt. eigenvalues -- 1.96089 1.96400 1.97382 1.98122 2.00055 Alpha virt. eigenvalues -- 2.01115 2.02626 2.02908 2.05395 2.06261 Alpha virt. eigenvalues -- 2.07863 2.08220 2.08640 2.09240 2.09888 Alpha virt. eigenvalues -- 2.10965 2.11752 2.12601 2.14407 2.16112 Alpha virt. eigenvalues -- 2.16645 2.16889 2.17753 2.18427 2.19439 Alpha virt. eigenvalues -- 2.20242 2.20901 2.21840 2.22938 2.23600 Alpha virt. eigenvalues -- 2.24281 2.26914 2.27837 2.28535 2.29843 Alpha virt. eigenvalues -- 2.30683 2.32770 2.33682 2.34074 2.36042 Alpha virt. eigenvalues -- 2.38340 2.39007 2.39747 2.41520 2.41703 Alpha virt. eigenvalues -- 2.43277 2.44548 2.45620 2.47444 2.48377 Alpha virt. eigenvalues -- 2.50139 2.50991 2.52412 2.53290 2.54266 Alpha virt. eigenvalues -- 2.57317 2.58875 2.58995 2.61467 2.64837 Alpha virt. eigenvalues -- 2.65873 2.68245 2.71018 2.71819 2.72778 Alpha virt. eigenvalues -- 2.74288 2.75272 2.78042 2.80328 2.82176 Alpha virt. eigenvalues -- 2.83929 2.84420 2.86096 2.88323 2.89431 Alpha virt. eigenvalues -- 2.90260 2.93341 2.95847 2.98954 3.00131 Alpha virt. eigenvalues -- 3.00495 3.02353 3.06606 3.08208 3.11001 Alpha virt. eigenvalues -- 3.14191 3.14456 3.16275 3.18391 3.20334 Alpha virt. eigenvalues -- 3.20737 3.21721 3.25647 3.26463 3.27144 Alpha virt. eigenvalues -- 3.30075 3.31874 3.33020 3.34294 3.35081 Alpha virt. eigenvalues -- 3.38733 3.39928 3.41648 3.43589 3.44826 Alpha virt. eigenvalues -- 3.45008 3.46768 3.47721 3.49650 3.50059 Alpha virt. eigenvalues -- 3.51778 3.52725 3.53179 3.53788 3.56098 Alpha virt. eigenvalues -- 3.56991 3.59108 3.59428 3.60113 3.62917 Alpha virt. eigenvalues -- 3.64154 3.65853 3.66679 3.67533 3.68068 Alpha virt. eigenvalues -- 3.70170 3.71264 3.71556 3.72909 3.73391 Alpha virt. eigenvalues -- 3.74765 3.76277 3.77862 3.78500 3.79845 Alpha virt. eigenvalues -- 3.81970 3.82402 3.84278 3.85548 3.87623 Alpha virt. eigenvalues -- 3.88494 3.89891 3.92769 3.93263 3.95956 Alpha virt. eigenvalues -- 3.96255 3.98322 3.99269 4.00484 4.01139 Alpha virt. eigenvalues -- 4.01831 4.03119 4.04076 4.06060 4.06189 Alpha virt. eigenvalues -- 4.08242 4.08741 4.10170 4.11137 4.11528 Alpha virt. eigenvalues -- 4.12941 4.15498 4.15951 4.17791 4.19333 Alpha virt. eigenvalues -- 4.21288 4.23765 4.24999 4.25530 4.26578 Alpha virt. eigenvalues -- 4.29843 4.30523 4.31055 4.35272 4.35696 Alpha virt. eigenvalues -- 4.37433 4.38760 4.38948 4.43006 4.43660 Alpha virt. eigenvalues -- 4.44580 4.45745 4.47429 4.48802 4.49610 Alpha virt. eigenvalues -- 4.52214 4.52760 4.53930 4.55518 4.57346 Alpha virt. eigenvalues -- 4.58302 4.59639 4.60367 4.63071 4.64080 Alpha virt. eigenvalues -- 4.65713 4.66394 4.67317 4.69939 4.72167 Alpha virt. eigenvalues -- 4.73431 4.75128 4.76553 4.78707 4.79471 Alpha virt. eigenvalues -- 4.80908 4.82592 4.84884 4.87948 4.90878 Alpha virt. eigenvalues -- 4.92567 4.92867 4.95276 4.96147 4.97257 Alpha virt. eigenvalues -- 5.00547 5.01097 5.01933 5.03204 5.05307 Alpha virt. eigenvalues -- 5.07611 5.09357 5.11351 5.11937 5.14030 Alpha virt. eigenvalues -- 5.15619 5.16463 5.18143 5.18601 5.20666 Alpha virt. eigenvalues -- 5.21166 5.21954 5.24159 5.24477 5.26729 Alpha virt. eigenvalues -- 5.30061 5.31415 5.32987 5.34313 5.36412 Alpha virt. eigenvalues -- 5.38799 5.40612 5.41477 5.45295 5.48084 Alpha virt. eigenvalues -- 5.52556 5.53796 5.55550 5.57674 5.58621 Alpha virt. eigenvalues -- 5.62862 5.64598 5.68742 5.69948 5.72061 Alpha virt. eigenvalues -- 5.77195 5.80048 5.81961 5.86705 5.89328 Alpha virt. eigenvalues -- 5.91498 5.93530 5.95160 5.96368 5.99048 Alpha virt. eigenvalues -- 6.00537 6.02511 6.06215 6.08814 6.13245 Alpha virt. eigenvalues -- 6.19486 6.20483 6.23329 6.25335 6.26130 Alpha virt. eigenvalues -- 6.30194 6.34982 6.37185 6.39094 6.42744 Alpha virt. eigenvalues -- 6.44843 6.46202 6.50124 6.51830 6.56628 Alpha virt. eigenvalues -- 6.58085 6.59199 6.60730 6.63967 6.64618 Alpha virt. eigenvalues -- 6.68352 6.70976 6.72718 6.74790 6.77447 Alpha virt. eigenvalues -- 6.78626 6.80941 6.81714 6.90788 6.91844 Alpha virt. eigenvalues -- 6.92675 6.97274 6.98831 6.99839 7.03267 Alpha virt. eigenvalues -- 7.06098 7.09740 7.11018 7.16990 7.19193 Alpha virt. eigenvalues -- 7.20974 7.28003 7.29076 7.31034 7.35320 Alpha virt. eigenvalues -- 7.39565 7.46753 7.50618 7.59187 7.74545 Alpha virt. eigenvalues -- 7.80465 7.83992 7.97294 8.21077 8.30908 Alpha virt. eigenvalues -- 8.36780 13.38968 14.99223 15.31515 15.71535 Alpha virt. eigenvalues -- 17.48762 17.65245 17.90057 18.51480 19.17811 Beta occ. eigenvalues -- -19.35886 -19.31948 -19.31826 -19.30042 -10.35528 Beta occ. eigenvalues -- -10.35350 -10.29877 -10.28773 -10.27836 -1.27477 Beta occ. eigenvalues -- -1.24363 -1.02922 -0.96431 -0.87873 -0.84353 Beta occ. eigenvalues -- -0.80133 -0.72087 -0.68650 -0.62011 -0.60950 Beta occ. eigenvalues -- -0.58576 -0.58227 -0.55506 -0.54943 -0.52027 Beta occ. eigenvalues -- -0.50737 -0.48637 -0.48171 -0.47925 -0.46682 Beta occ. eigenvalues -- -0.44532 -0.43227 -0.42820 -0.39467 -0.36086 Beta occ. eigenvalues -- -0.34324 Beta virt. eigenvalues -- -0.02669 0.02543 0.03571 0.03837 0.04178 Beta virt. eigenvalues -- 0.05395 0.05582 0.05909 0.06067 0.06861 Beta virt. eigenvalues -- 0.07959 0.08029 0.09305 0.10469 0.11109 Beta virt. eigenvalues -- 0.11379 0.11632 0.12110 0.12192 0.12772 Beta virt. eigenvalues -- 0.13230 0.13830 0.14050 0.14461 0.14955 Beta virt. eigenvalues -- 0.15371 0.15752 0.15817 0.16506 0.17150 Beta virt. eigenvalues -- 0.18167 0.18174 0.19238 0.19411 0.19888 Beta virt. eigenvalues -- 0.20551 0.21201 0.21772 0.22237 0.22884 Beta virt. eigenvalues -- 0.23255 0.23666 0.23911 0.24622 0.25251 Beta virt. eigenvalues -- 0.25633 0.26258 0.26892 0.27370 0.27769 Beta virt. eigenvalues -- 0.27959 0.28318 0.28784 0.29165 0.29872 Beta virt. eigenvalues -- 0.30739 0.31568 0.31782 0.32310 0.32947 Beta virt. eigenvalues -- 0.33303 0.33970 0.34213 0.34605 0.35190 Beta virt. eigenvalues -- 0.35665 0.36129 0.36810 0.37117 0.37714 Beta virt. eigenvalues -- 0.38274 0.38501 0.38842 0.39200 0.39556 Beta virt. eigenvalues -- 0.40610 0.40850 0.41142 0.41248 0.41782 Beta virt. eigenvalues -- 0.42633 0.42707 0.43884 0.44074 0.44326 Beta virt. eigenvalues -- 0.45060 0.45318 0.46148 0.46689 0.46870 Beta virt. eigenvalues -- 0.47364 0.47540 0.48109 0.49303 0.49937 Beta virt. eigenvalues -- 0.50182 0.50619 0.51088 0.51504 0.52238 Beta virt. eigenvalues -- 0.53016 0.53598 0.53835 0.54699 0.54957 Beta virt. eigenvalues -- 0.55825 0.56107 0.56405 0.57055 0.57521 Beta virt. eigenvalues -- 0.58679 0.59965 0.60480 0.60500 0.61167 Beta virt. eigenvalues -- 0.61539 0.62125 0.62550 0.63397 0.63766 Beta virt. eigenvalues -- 0.64479 0.64934 0.66453 0.67843 0.68479 Beta virt. eigenvalues -- 0.69125 0.69939 0.70877 0.71670 0.72160 Beta virt. eigenvalues -- 0.73721 0.74273 0.75094 0.75466 0.76730 Beta virt. eigenvalues -- 0.77443 0.78057 0.78343 0.78493 0.79335 Beta virt. eigenvalues -- 0.79896 0.80597 0.81264 0.81770 0.82332 Beta virt. eigenvalues -- 0.83035 0.83343 0.84147 0.85445 0.85680 Beta virt. eigenvalues -- 0.86006 0.86419 0.87383 0.87744 0.88269 Beta virt. eigenvalues -- 0.88988 0.89671 0.89984 0.90797 0.91226 Beta virt. eigenvalues -- 0.91504 0.92567 0.93206 0.93889 0.94805 Beta virt. eigenvalues -- 0.95312 0.95867 0.96820 0.97575 0.98310 Beta virt. eigenvalues -- 0.98594 0.98899 0.99727 1.00234 1.01013 Beta virt. eigenvalues -- 1.01663 1.02073 1.02433 1.03306 1.03965 Beta virt. eigenvalues -- 1.04452 1.05027 1.05306 1.06321 1.06998 Beta virt. eigenvalues -- 1.07375 1.08498 1.09025 1.09994 1.10514 Beta virt. eigenvalues -- 1.10685 1.11133 1.12113 1.12822 1.13806 Beta virt. eigenvalues -- 1.14737 1.15126 1.16357 1.16677 1.17983 Beta virt. eigenvalues -- 1.18691 1.19299 1.20395 1.21696 1.21973 Beta virt. eigenvalues -- 1.22652 1.23166 1.23676 1.24961 1.25501 Beta virt. eigenvalues -- 1.25967 1.26786 1.27536 1.28448 1.30270 Beta virt. eigenvalues -- 1.31023 1.31454 1.32278 1.32815 1.33808 Beta virt. eigenvalues -- 1.34563 1.35107 1.36148 1.36799 1.37150 Beta virt. eigenvalues -- 1.38382 1.39496 1.39869 1.41067 1.41702 Beta virt. eigenvalues -- 1.42888 1.44319 1.44914 1.45308 1.46223 Beta virt. eigenvalues -- 1.46984 1.47638 1.48291 1.48811 1.50048 Beta virt. eigenvalues -- 1.50342 1.51883 1.52391 1.52971 1.53785 Beta virt. eigenvalues -- 1.54278 1.54953 1.55278 1.56680 1.57058 Beta virt. eigenvalues -- 1.58493 1.58615 1.59306 1.60524 1.61378 Beta virt. eigenvalues -- 1.61883 1.61981 1.62788 1.63500 1.64470 Beta virt. eigenvalues -- 1.65654 1.66209 1.67482 1.68062 1.69206 Beta virt. eigenvalues -- 1.69357 1.70527 1.71428 1.71915 1.72762 Beta virt. eigenvalues -- 1.73583 1.74471 1.74728 1.75715 1.76361 Beta virt. eigenvalues -- 1.78277 1.78665 1.80109 1.80882 1.81222 Beta virt. eigenvalues -- 1.81525 1.83100 1.83539 1.83890 1.84613 Beta virt. eigenvalues -- 1.86358 1.86981 1.87619 1.88087 1.89212 Beta virt. eigenvalues -- 1.89994 1.90501 1.91267 1.92109 1.93297 Beta virt. eigenvalues -- 1.95200 1.96174 1.96518 1.97453 1.98188 Beta virt. eigenvalues -- 2.00223 2.01194 2.02999 2.03139 2.05813 Beta virt. eigenvalues -- 2.06490 2.08026 2.08522 2.08740 2.09353 Beta virt. eigenvalues -- 2.10159 2.11256 2.12288 2.13031 2.14897 Beta virt. eigenvalues -- 2.16432 2.16890 2.17241 2.18539 2.18949 Beta virt. eigenvalues -- 2.19675 2.20601 2.20996 2.22106 2.23176 Beta virt. eigenvalues -- 2.24036 2.24585 2.27055 2.28298 2.29314 Beta virt. eigenvalues -- 2.29951 2.30870 2.32992 2.33839 2.34234 Beta virt. eigenvalues -- 2.36331 2.38533 2.39128 2.39932 2.41856 Beta virt. eigenvalues -- 2.42053 2.43459 2.44750 2.46029 2.47659 Beta virt. eigenvalues -- 2.48481 2.50301 2.51248 2.52565 2.53583 Beta virt. eigenvalues -- 2.54643 2.57511 2.58953 2.59339 2.61611 Beta virt. eigenvalues -- 2.65063 2.65967 2.68553 2.71322 2.72018 Beta virt. eigenvalues -- 2.73037 2.74542 2.75503 2.78223 2.80436 Beta virt. eigenvalues -- 2.82446 2.84134 2.84642 2.86354 2.88451 Beta virt. eigenvalues -- 2.89814 2.90407 2.93703 2.95975 2.99277 Beta virt. eigenvalues -- 3.00264 3.00640 3.02511 3.06799 3.08459 Beta virt. eigenvalues -- 3.11184 3.14254 3.14705 3.16343 3.18597 Beta virt. eigenvalues -- 3.20694 3.21166 3.21814 3.26133 3.26665 Beta virt. eigenvalues -- 3.27333 3.30211 3.32298 3.33116 3.34657 Beta virt. eigenvalues -- 3.35367 3.38953 3.39982 3.41899 3.43654 Beta virt. eigenvalues -- 3.44891 3.45096 3.46933 3.47868 3.49693 Beta virt. eigenvalues -- 3.50133 3.51841 3.52775 3.53335 3.53849 Beta virt. eigenvalues -- 3.56170 3.57082 3.59173 3.59529 3.60164 Beta virt. eigenvalues -- 3.62980 3.64223 3.65937 3.66730 3.67585 Beta virt. eigenvalues -- 3.68124 3.70243 3.71354 3.71621 3.72968 Beta virt. eigenvalues -- 3.73442 3.74786 3.76339 3.77940 3.78564 Beta virt. eigenvalues -- 3.79957 3.81998 3.82425 3.84396 3.85567 Beta virt. eigenvalues -- 3.87668 3.88681 3.90000 3.92794 3.93307 Beta virt. eigenvalues -- 3.96003 3.96283 3.98369 3.99319 4.00569 Beta virt. eigenvalues -- 4.01215 4.01875 4.03218 4.04157 4.06129 Beta virt. eigenvalues -- 4.06268 4.08313 4.08788 4.10251 4.11210 Beta virt. eigenvalues -- 4.11607 4.13227 4.15625 4.16085 4.17836 Beta virt. eigenvalues -- 4.19408 4.21393 4.23818 4.25187 4.25965 Beta virt. eigenvalues -- 4.26799 4.30051 4.30608 4.31411 4.35663 Beta virt. eigenvalues -- 4.35752 4.37686 4.38873 4.39622 4.43099 Beta virt. eigenvalues -- 4.44305 4.44658 4.45814 4.47476 4.49191 Beta virt. eigenvalues -- 4.49764 4.52389 4.52866 4.53992 4.55666 Beta virt. eigenvalues -- 4.57370 4.58495 4.60008 4.61396 4.63271 Beta virt. eigenvalues -- 4.64514 4.65813 4.66608 4.67460 4.70369 Beta virt. eigenvalues -- 4.72539 4.73573 4.75525 4.76742 4.78876 Beta virt. eigenvalues -- 4.79888 4.81037 4.83093 4.84930 4.88115 Beta virt. eigenvalues -- 4.91092 4.92971 4.93029 4.95330 4.96223 Beta virt. eigenvalues -- 4.97377 5.00622 5.01126 5.01970 5.03263 Beta virt. eigenvalues -- 5.05357 5.07795 5.09419 5.11403 5.11975 Beta virt. eigenvalues -- 5.14061 5.15728 5.16530 5.18250 5.18638 Beta virt. eigenvalues -- 5.20739 5.21201 5.22002 5.24219 5.24512 Beta virt. eigenvalues -- 5.26782 5.30085 5.31505 5.33010 5.34409 Beta virt. eigenvalues -- 5.36459 5.38853 5.40644 5.41585 5.45333 Beta virt. eigenvalues -- 5.48143 5.52573 5.53881 5.55603 5.57831 Beta virt. eigenvalues -- 5.58683 5.62923 5.64701 5.68815 5.70079 Beta virt. eigenvalues -- 5.72095 5.78069 5.80148 5.82082 5.86843 Beta virt. eigenvalues -- 5.89390 5.91551 5.93628 5.95631 5.96818 Beta virt. eigenvalues -- 5.99166 6.01600 6.03620 6.06520 6.09908 Beta virt. eigenvalues -- 6.13492 6.20298 6.23136 6.24666 6.27472 Beta virt. eigenvalues -- 6.28983 6.30742 6.35043 6.38061 6.39390 Beta virt. eigenvalues -- 6.43154 6.45775 6.47559 6.50624 6.53406 Beta virt. eigenvalues -- 6.56956 6.58846 6.59741 6.61797 6.65189 Beta virt. eigenvalues -- 6.66052 6.68459 6.71770 6.74416 6.75383 Beta virt. eigenvalues -- 6.78900 6.80997 6.82941 6.85733 6.90879 Beta virt. eigenvalues -- 6.92612 6.93539 6.98983 6.99665 7.01804 Beta virt. eigenvalues -- 7.03723 7.07896 7.10178 7.11118 7.17197 Beta virt. eigenvalues -- 7.20969 7.24373 7.29015 7.31047 7.31837 Beta virt. eigenvalues -- 7.35492 7.41004 7.48711 7.51835 7.59209 Beta virt. eigenvalues -- 7.74555 7.81443 7.83998 7.98538 8.21079 Beta virt. eigenvalues -- 8.31810 8.36911 13.41842 15.00294 15.31899 Beta virt. eigenvalues -- 15.71551 17.48764 17.65240 17.90066 18.51490 Beta virt. eigenvalues -- 19.17814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374577 0.476742 -0.010195 0.010590 -0.027876 -0.011734 2 C 0.476742 6.559591 0.351674 0.487191 -0.283270 -0.278515 3 H -0.010195 0.351674 0.404942 -0.016761 -0.001289 0.006006 4 H 0.010590 0.487191 -0.016761 0.378707 -0.048027 -0.049925 5 C -0.027876 -0.283270 -0.001289 -0.048027 5.916573 0.210559 6 H -0.011734 -0.278515 0.006006 -0.049925 0.210559 0.761719 7 C -0.000828 0.074548 -0.032387 -0.006129 -0.181899 -0.090524 8 H 0.001445 -0.079001 -0.020877 -0.008147 -0.045347 0.018328 9 H -0.010103 -0.006944 -0.018749 0.006948 -0.138887 -0.038042 10 C 0.000266 -0.031192 0.010474 -0.001720 0.167980 0.046999 11 H -0.000165 0.008853 0.002482 0.000621 0.073447 0.011082 12 C -0.000625 -0.010383 -0.000695 -0.000549 -0.072629 -0.010449 13 H -0.000531 -0.003670 -0.000355 0.000118 0.004613 -0.007825 14 H 0.000041 0.003425 0.000215 0.000232 0.008797 -0.002333 15 H 0.000267 0.000113 -0.000234 -0.000065 -0.016415 -0.003360 16 O -0.002862 0.066703 0.003922 0.003409 -0.261764 0.003189 17 O -0.004749 -0.024915 0.018086 -0.001559 -0.110839 -0.000021 18 H -0.000675 -0.012136 0.010166 -0.005723 0.013634 0.009293 19 O -0.000782 0.003750 0.000108 0.000295 0.003523 -0.039070 20 O 0.000662 -0.000675 -0.000066 -0.000175 -0.012236 0.007235 7 8 9 10 11 12 1 H -0.000828 0.001445 -0.010103 0.000266 -0.000165 -0.000625 2 C 0.074548 -0.079001 -0.006944 -0.031192 0.008853 -0.010383 3 H -0.032387 -0.020877 -0.018749 0.010474 0.002482 -0.000695 4 H -0.006129 -0.008147 0.006948 -0.001720 0.000621 -0.000549 5 C -0.181899 -0.045347 -0.138887 0.167980 0.073447 -0.072629 6 H -0.090524 0.018328 -0.038042 0.046999 0.011082 -0.010449 7 C 6.118104 0.387859 0.425930 -0.197321 -0.232629 0.086107 8 H 0.387859 0.600839 -0.087198 -0.064710 -0.048147 0.028786 9 H 0.425930 -0.087198 0.924604 -0.334720 -0.140498 0.080359 10 C -0.197321 -0.064710 -0.334720 6.154121 0.585833 -0.366512 11 H -0.232629 -0.048147 -0.140498 0.585833 0.832688 -0.270680 12 C 0.086107 0.028786 0.080359 -0.366512 -0.270680 6.242656 13 H -0.021551 0.009144 0.008644 -0.059191 -0.011699 0.358172 14 H -0.010416 -0.013189 0.004614 0.037100 0.010400 0.360093 15 H 0.022171 0.004420 0.009298 -0.094122 -0.071796 0.513029 16 O 0.049817 0.018167 -0.015855 0.003427 -0.002565 -0.018398 17 O -0.007580 -0.056994 0.033427 0.000327 -0.003320 0.020439 18 H 0.013195 0.008937 -0.002490 -0.000609 -0.000165 -0.003707 19 O 0.003530 0.003958 0.017324 -0.062095 -0.071465 0.106022 20 O -0.006025 -0.002317 -0.015903 -0.137898 0.088483 0.007519 13 14 15 16 17 18 1 H -0.000531 0.000041 0.000267 -0.002862 -0.004749 -0.000675 2 C -0.003670 0.003425 0.000113 0.066703 -0.024915 -0.012136 3 H -0.000355 0.000215 -0.000234 0.003922 0.018086 0.010166 4 H 0.000118 0.000232 -0.000065 0.003409 -0.001559 -0.005723 5 C 0.004613 0.008797 -0.016415 -0.261764 -0.110839 0.013634 6 H -0.007825 -0.002333 -0.003360 0.003189 -0.000021 0.009293 7 C -0.021551 -0.010416 0.022171 0.049817 -0.007580 0.013195 8 H 0.009144 -0.013189 0.004420 0.018167 -0.056994 0.008937 9 H 0.008644 0.004614 0.009298 -0.015855 0.033427 -0.002490 10 C -0.059191 0.037100 -0.094122 0.003427 0.000327 -0.000609 11 H -0.011699 0.010400 -0.071796 -0.002565 -0.003320 -0.000165 12 C 0.358172 0.360093 0.513029 -0.018398 0.020439 -0.003707 13 H 0.432569 -0.005658 -0.033377 0.000047 0.001676 -0.000906 14 H -0.005658 0.342556 -0.007324 -0.009382 0.004751 0.000101 15 H -0.033377 -0.007324 0.470650 -0.000573 0.003758 -0.000269 16 O 0.000047 -0.009382 -0.000573 8.828203 -0.164614 0.008954 17 O 0.001676 0.004751 0.003758 -0.164614 8.435280 0.150881 18 H -0.000906 0.000101 -0.000269 0.008954 0.150881 0.677280 19 O 0.038481 -0.004457 0.002134 -0.003821 -0.000318 0.000096 20 O 0.002441 0.000628 -0.018016 0.001639 0.000072 0.000028 19 20 1 H -0.000782 0.000662 2 C 0.003750 -0.000675 3 H 0.000108 -0.000066 4 H 0.000295 -0.000175 5 C 0.003523 -0.012236 6 H -0.039070 0.007235 7 C 0.003530 -0.006025 8 H 0.003958 -0.002317 9 H 0.017324 -0.015903 10 C -0.062095 -0.137898 11 H -0.071465 0.088483 12 C 0.106022 0.007519 13 H 0.038481 0.002441 14 H -0.004457 0.000628 15 H 0.002134 -0.018016 16 O -0.003821 0.001639 17 O -0.000318 0.000072 18 H 0.000096 0.000028 19 O 8.490773 -0.304387 20 O -0.304387 8.816604 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001165 0.000538 0.000616 0.000475 0.001353 0.000376 2 C 0.000538 -0.010021 -0.000781 -0.001227 -0.004998 0.004009 3 H 0.000616 -0.000781 0.000654 -0.000191 -0.001184 -0.000020 4 H 0.000475 -0.001227 -0.000191 -0.000067 -0.000973 -0.000244 5 C 0.001353 -0.004998 -0.001184 -0.000973 -0.017635 -0.007200 6 H 0.000376 0.004009 -0.000020 -0.000244 -0.007200 -0.001936 7 C -0.002806 0.006491 0.000454 0.001297 -0.004092 0.002649 8 H -0.000608 0.001968 0.000586 0.000298 0.009579 0.000188 9 H -0.003132 -0.001978 -0.002354 -0.000083 0.006909 0.001958 10 C 0.001727 0.003435 0.001469 0.000346 -0.001646 -0.003716 11 H 0.000243 -0.000291 -0.000031 0.000024 -0.002662 -0.000972 12 C -0.000006 0.001935 0.000474 0.000128 0.014071 0.002089 13 H 0.000008 0.000257 0.000125 0.000086 0.008016 0.000438 14 H -0.000053 -0.000400 -0.000125 -0.000035 -0.003635 0.000057 15 H 0.000027 0.000198 0.000065 0.000000 0.001036 0.000177 16 O 0.000039 0.000406 0.000054 0.000094 0.000271 0.000286 17 O -0.000031 0.001223 0.000282 0.000169 0.001304 0.000010 18 H 0.000030 -0.000106 -0.000012 -0.000026 -0.000034 -0.000078 19 O -0.000187 -0.001459 -0.000239 -0.000047 0.004665 0.001692 20 O 0.000020 0.000281 0.000015 -0.000003 -0.001271 0.000211 7 8 9 10 11 12 1 H -0.002806 -0.000608 -0.003132 0.001727 0.000243 -0.000006 2 C 0.006491 0.001968 -0.001978 0.003435 -0.000291 0.001935 3 H 0.000454 0.000586 -0.002354 0.001469 -0.000031 0.000474 4 H 0.001297 0.000298 -0.000083 0.000346 0.000024 0.000128 5 C -0.004092 0.009579 0.006909 -0.001646 -0.002662 0.014071 6 H 0.002649 0.000188 0.001958 -0.003716 -0.000972 0.002089 7 C 0.085505 0.002937 0.028847 -0.072097 -0.063009 0.000139 8 H 0.002937 -0.002567 0.005921 -0.010458 -0.002658 -0.006502 9 H 0.028847 0.005921 0.045980 -0.068403 -0.021841 -0.004040 10 C -0.072097 -0.010458 -0.068403 0.063566 0.044379 0.030800 11 H -0.063009 -0.002658 -0.021841 0.044379 0.072193 0.008678 12 C 0.000139 -0.006502 -0.004040 0.030800 0.008678 -0.019290 13 H -0.011247 -0.001694 -0.003267 0.009463 0.009860 -0.010621 14 H 0.006699 0.001865 0.002180 -0.010622 -0.008795 0.011076 15 H 0.004485 -0.000373 0.000599 0.004004 -0.005654 -0.005074 16 O -0.000212 -0.000202 -0.000753 0.001110 0.000533 -0.000996 17 O -0.001437 -0.000805 -0.000247 0.000551 0.000100 -0.000442 18 H -0.000148 0.000190 -0.000056 -0.000096 -0.000030 0.000167 19 O 0.022324 0.002417 0.022224 -0.011725 -0.032410 -0.016299 20 O -0.006038 -0.000600 -0.003745 -0.002145 0.013471 0.001316 13 14 15 16 17 18 1 H 0.000008 -0.000053 0.000027 0.000039 -0.000031 0.000030 2 C 0.000257 -0.000400 0.000198 0.000406 0.001223 -0.000106 3 H 0.000125 -0.000125 0.000065 0.000054 0.000282 -0.000012 4 H 0.000086 -0.000035 0.000000 0.000094 0.000169 -0.000026 5 C 0.008016 -0.003635 0.001036 0.000271 0.001304 -0.000034 6 H 0.000438 0.000057 0.000177 0.000286 0.000010 -0.000078 7 C -0.011247 0.006699 0.004485 -0.000212 -0.001437 -0.000148 8 H -0.001694 0.001865 -0.000373 -0.000202 -0.000805 0.000190 9 H -0.003267 0.002180 0.000599 -0.000753 -0.000247 -0.000056 10 C 0.009463 -0.010622 0.004004 0.001110 0.000551 -0.000096 11 H 0.009860 -0.008795 -0.005654 0.000533 0.000100 -0.000030 12 C -0.010621 0.011076 -0.005074 -0.000996 -0.000442 0.000167 13 H 0.009590 -0.001042 -0.007429 -0.000445 -0.000324 0.000096 14 H -0.001042 -0.004343 0.005904 0.000282 0.000183 -0.000056 15 H -0.007429 0.005904 -0.001451 -0.000255 -0.000053 0.000019 16 O -0.000445 0.000282 -0.000255 0.000258 0.000201 -0.000091 17 O -0.000324 0.000183 -0.000053 0.000201 -0.000748 0.000200 18 H 0.000096 -0.000056 0.000019 -0.000091 0.000200 0.000002 19 O 0.007697 0.000206 -0.008672 -0.000605 -0.000059 0.000024 20 O -0.008118 0.001295 0.009614 0.000031 -0.000004 -0.000002 19 20 1 H -0.000187 0.000020 2 C -0.001459 0.000281 3 H -0.000239 0.000015 4 H -0.000047 -0.000003 5 C 0.004665 -0.001271 6 H 0.001692 0.000211 7 C 0.022324 -0.006038 8 H 0.002417 -0.000600 9 H 0.022224 -0.003745 10 C -0.011725 -0.002145 11 H -0.032410 0.013471 12 C -0.016299 0.001316 13 H 0.007697 -0.008118 14 H 0.000206 0.001295 15 H -0.008672 0.009614 16 O -0.000605 0.000031 17 O -0.000059 -0.000004 18 H 0.000024 -0.000002 19 O 0.465477 -0.167826 20 O -0.167826 0.872356 Mulliken charges and spin densities: 1 2 1 H 0.206537 -0.000209 2 C -1.301889 -0.000520 3 H 0.293534 -0.000144 4 H 0.250670 0.000020 5 C 0.801354 0.001875 6 H 0.457390 -0.000026 7 C -0.393972 0.000739 8 H 0.344043 -0.000518 9 H 0.298242 0.004719 10 C 0.343561 -0.020058 11 H 0.239242 0.011128 12 C -1.048557 0.007603 13 H 0.288858 0.001448 14 H 0.279804 0.000643 15 H 0.219711 -0.002832 16 O -0.507643 0.000006 17 O -0.293789 0.000074 18 H 0.134114 -0.000005 19 O -0.183599 0.287197 20 O -0.427612 0.708859 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.551148 -0.000852 5 C 1.258744 0.001849 7 C 0.248313 0.004940 10 C 0.582803 -0.008930 12 C -0.260184 0.006861 16 O -0.507643 0.000006 17 O -0.159675 0.000069 19 O -0.183599 0.287197 20 O -0.427612 0.708859 Electronic spatial extent (au): = 1466.7760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3390 Y= -0.3725 Z= 1.2968 Tot= 3.6013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8962 YY= -54.8799 ZZ= -54.1151 XY= -4.0104 XZ= -2.7882 YZ= -0.1773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5991 YY= 0.4172 ZZ= 1.1819 XY= -4.0104 XZ= -2.7882 YZ= -0.1773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.9988 YYY= -0.3712 ZZZ= -2.1739 XYY= -0.4992 XXY= 14.7413 XXZ= 2.4636 XZZ= -3.1299 YZZ= 0.0273 YYZ= -0.4974 XYZ= 2.2132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.6125 YYYY= -436.0248 ZZZZ= -164.5979 XXXY= 38.6394 XXXZ= -23.9996 YYYX= 20.1053 YYYZ= -0.5351 ZZZX= 1.8038 ZZZY= 3.1538 XXYY= -271.8227 XXZZ= -229.0183 YYZZ= -100.3847 XXYZ= -7.1903 YYXZ= -2.9390 ZZXY= 5.9343 N-N= 5.008148469470D+02 E-N=-2.168703292928D+03 KE= 4.950200156462D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00763 -0.00272 -0.00255 2 C(13) 0.00017 0.19665 0.07017 0.06560 3 H(1) 0.00001 0.04511 0.01610 0.01505 4 H(1) 0.00000 -0.01427 -0.00509 -0.00476 5 C(13) -0.00014 -0.15192 -0.05421 -0.05067 6 H(1) 0.00011 0.50816 0.18132 0.16950 7 C(13) 0.00039 0.44314 0.15812 0.14782 8 H(1) -0.00018 -0.80017 -0.28552 -0.26691 9 H(1) -0.00007 -0.30456 -0.10868 -0.10159 10 C(13) -0.00995 -11.18688 -3.99176 -3.73154 11 H(1) 0.00312 13.95179 4.97834 4.65381 12 C(13) 0.00512 5.75195 2.05244 1.91864 13 H(1) -0.00023 -1.02391 -0.36536 -0.34154 14 H(1) -0.00025 -1.10118 -0.39293 -0.36731 15 H(1) -0.00016 -0.71364 -0.25465 -0.23805 16 O(17) 0.00020 -0.11855 -0.04230 -0.03954 17 O(17) -0.00008 0.04818 0.01719 0.01607 18 H(1) 0.00000 -0.01691 -0.00603 -0.00564 19 O(17) 0.04011 -24.31677 -8.67683 -8.11120 20 O(17) 0.03988 -24.17526 -8.62633 -8.06400 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001854 -0.000563 -0.001291 2 Atom 0.002395 -0.001067 -0.001328 3 Atom 0.001554 -0.000816 -0.000738 4 Atom 0.001525 -0.000730 -0.000795 5 Atom 0.005961 -0.003136 -0.002825 6 Atom 0.007633 -0.004340 -0.003293 7 Atom 0.008610 -0.005468 -0.003142 8 Atom 0.002530 -0.002162 -0.000368 9 Atom 0.004590 -0.003995 -0.000595 10 Atom 0.003201 0.001384 -0.004584 11 Atom -0.004009 -0.004551 0.008560 12 Atom -0.009259 0.023385 -0.014126 13 Atom 0.000297 0.002984 -0.003281 14 Atom -0.000320 0.002702 -0.002382 15 Atom -0.003760 0.012001 -0.008241 16 Atom 0.002917 -0.001355 -0.001563 17 Atom 0.001495 -0.000761 -0.000734 18 Atom 0.001111 -0.000484 -0.000627 19 Atom -0.793941 0.089469 0.704472 20 Atom -1.436843 0.204998 1.231845 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001509 0.000290 -0.000167 2 Atom -0.000921 0.000239 -0.000107 3 Atom -0.000345 0.000549 -0.000083 4 Atom -0.000491 -0.000262 0.000047 5 Atom 0.000111 0.000601 -0.000008 6 Atom -0.001535 -0.003573 0.000358 7 Atom 0.002668 0.005412 0.000673 8 Atom 0.001323 0.003068 0.000755 9 Atom -0.002783 0.006357 -0.002008 10 Atom 0.008016 0.010547 0.007597 11 Atom 0.004005 0.009634 0.010538 12 Atom 0.001147 0.003028 -0.005094 13 Atom 0.006765 -0.002739 -0.003058 14 Atom 0.003896 0.002130 0.002202 15 Atom 0.004953 0.000861 0.002054 16 Atom 0.001408 -0.000780 -0.000118 17 Atom 0.000845 0.000433 0.000179 18 Atom 0.000499 0.000075 0.000021 19 Atom 0.241073 -0.256864 -1.150002 20 Atom 0.395789 -0.500094 -2.141511 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.711 -0.254 -0.237 0.1408 0.4653 0.8739 1 H(1) Bbb -0.0013 -0.680 -0.243 -0.227 0.4170 0.7727 -0.4786 Bcc 0.0026 1.391 0.496 0.464 0.8979 -0.4318 0.0853 Baa -0.0014 -0.184 -0.066 -0.061 0.0728 0.5187 0.8518 2 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.2401 0.8199 -0.5198 Bcc 0.0026 0.354 0.126 0.118 0.9680 -0.2424 0.0648 Baa -0.0009 -0.464 -0.165 -0.155 -0.0197 0.8044 0.5937 3 H(1) Bbb -0.0009 -0.458 -0.164 -0.153 -0.2587 -0.5777 0.7742 Bcc 0.0017 0.922 0.329 0.308 0.9658 -0.1383 0.2195 Baa -0.0008 -0.446 -0.159 -0.149 0.2292 0.8326 0.5042 4 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0122 -0.5155 0.8568 Bcc 0.0017 0.884 0.315 0.295 0.9733 -0.2025 -0.1080 Baa -0.0031 -0.421 -0.150 -0.140 -0.0159 0.9983 0.0552 5 C(13) Bbb -0.0029 -0.384 -0.137 -0.128 -0.0671 -0.0562 0.9962 Bcc 0.0060 0.806 0.287 0.269 0.9976 0.0121 0.0679 Baa -0.0046 -2.438 -0.870 -0.813 0.2197 0.9063 0.3610 6 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 0.2137 -0.4057 0.8887 Bcc 0.0089 4.741 1.692 1.581 0.9519 -0.1181 -0.2828 Baa -0.0061 -0.813 -0.290 -0.271 -0.2790 0.9097 0.3077 7 C(13) Bbb -0.0051 -0.686 -0.245 -0.229 -0.2737 -0.3825 0.8825 Bcc 0.0112 1.499 0.535 0.500 0.9205 0.1620 0.3557 Baa -0.0025 -1.343 -0.479 -0.448 -0.3408 0.9262 0.1612 8 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.4483 -0.3108 0.8381 Bcc 0.0048 2.564 0.915 0.855 0.8264 0.2134 0.5211 Baa -0.0050 -2.652 -0.946 -0.885 -0.2712 0.6628 0.6980 9 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 0.5290 0.7085 -0.4671 Bcc 0.0097 5.187 1.851 1.730 0.8041 -0.2426 0.5427 Baa -0.0123 -1.645 -0.587 -0.549 -0.4834 -0.1916 0.8542 10 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 -0.5699 0.8096 -0.1409 Bcc 0.0178 2.394 0.854 0.798 0.6645 0.5548 0.5006 Baa -0.0109 -5.829 -2.080 -1.944 0.3977 0.7103 -0.5808 11 H(1) Bbb -0.0082 -4.351 -1.552 -1.451 0.8207 -0.5584 -0.1210 Bcc 0.0191 10.180 3.632 3.396 0.4103 0.4285 0.8050 Baa -0.0162 -2.178 -0.777 -0.727 -0.4126 0.1279 0.9019 12 C(13) Bbb -0.0078 -1.053 -0.376 -0.351 0.9107 0.0337 0.4118 Bcc 0.0241 3.231 1.153 1.078 0.0223 0.9912 -0.1304 Baa -0.0053 -2.826 -1.008 -0.943 0.7937 -0.5687 0.2160 13 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.0111 0.3685 0.9296 Bcc 0.0098 5.241 1.870 1.748 0.6082 0.7354 -0.2988 Baa -0.0037 -1.993 -0.711 -0.665 -0.5993 0.0908 0.7953 14 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.5828 0.6317 -0.5112 Bcc 0.0064 3.420 1.220 1.141 0.5488 0.7699 0.3257 Baa -0.0085 -4.527 -1.615 -1.510 -0.1025 -0.0747 0.9919 15 H(1) Bbb -0.0052 -2.757 -0.984 -0.920 0.9554 -0.2849 0.0772 Bcc 0.0137 7.284 2.599 2.430 0.2768 0.9556 0.1006 Baa -0.0018 0.134 0.048 0.045 -0.3182 0.7750 -0.5459 16 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.0341 0.5661 0.8236 Bcc 0.0035 -0.250 -0.089 -0.084 0.9474 0.2807 -0.1537 Baa -0.0010 0.076 0.027 0.025 -0.2907 0.9465 -0.1401 17 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.2116 0.0792 0.9741 Bcc 0.0019 -0.135 -0.048 -0.045 0.9331 0.3128 0.1773 Baa -0.0006 -0.336 -0.120 -0.112 -0.0932 0.1782 0.9796 18 H(1) Bbb -0.0006 -0.335 -0.119 -0.112 -0.2626 0.9446 -0.1968 Bcc 0.0013 0.671 0.239 0.224 0.9604 0.2756 0.0413 Baa -0.8618 62.361 22.252 20.801 0.8841 -0.4339 -0.1736 19 O(17) Bbb -0.7761 56.158 20.039 18.732 0.4450 0.6682 0.5962 Bcc 1.6379 -118.518 -42.290 -39.534 -0.1427 -0.6044 0.7838 Baa -1.5283 110.586 39.460 36.888 0.9896 -0.1073 0.0960 20 O(17) Bbb -1.4837 107.363 38.310 35.812 0.0245 0.7828 0.6218 Bcc 3.0120 -217.949 -77.770 -72.700 -0.1419 -0.6130 0.7773 --------------------------------------------------------------------------------- 1\1\GINC-NODE133\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7124182 48,-2.5800508607,0.1482531694\C,2.1376152441,-1.590378703,-0.014748148 1\H,2.6924336657,-1.3089773025,0.8803459165\H,2.8274593179,-1.64954805 34,-0.8561434618\C,1.0329785568,-0.5892009295,-0.3070587847\H,0.461687 8147,-0.9224471477,-1.1764051976\C,0.0990623406,-0.4028138272,0.887265 2951\H,0.6094259759,0.2044261575,1.6354535802\H,-0.0725446407,-1.38080 81479,1.3399773386\C,-1.2552598723,0.2244633667,0.6022709107\H,-1.8339 031701,0.2577264419,1.5261471518\C,-1.2482540579,1.5871517427,-0.05631 07276\H,-0.7685838761,1.5516003393,-1.0315077545\H,-0.6900627264,2.286 8437549,0.5647723323\H,-2.2691092179,1.9473455161,-0.1661318615\O,1.55 64410691,0.6488937147,-0.7899117738\O,2.3156541198,1.2723575129,0.2440 946394\H,3.2126914345,1.1588088714,-0.0838446097\O,-1.9552392101,-0.73 26674131,-0.256552463\O,-3.2326370158,-0.501890033,-0.3124865518\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8644086\S2=0.754614\S2-1=0.\S2A =0.750014\RMSD=2.531e-09\RMSF=5.915e-06\Dipole=1.3160737,-0.1326004,0. 5077498\Quadrupole=-1.1515292,0.2603772,0.891152,-3.0075579,-2.046397, -0.1365947\PG=C01 [X(C5H11O4)]\\@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 2 days 10 hours 44 minutes 52.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:12:54 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r063.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.712418248,-2.5800508607,0.1482531694 C,0,2.1376152441,-1.590378703,-0.0147481481 H,0,2.6924336657,-1.3089773025,0.8803459165 H,0,2.8274593179,-1.6495480534,-0.8561434618 C,0,1.0329785568,-0.5892009295,-0.3070587847 H,0,0.4616878147,-0.9224471477,-1.1764051976 C,0,0.0990623406,-0.4028138272,0.8872652951 H,0,0.6094259759,0.2044261575,1.6354535802 H,0,-0.0725446407,-1.3808081479,1.3399773386 C,0,-1.2552598723,0.2244633667,0.6022709107 H,0,-1.8339031701,0.2577264419,1.5261471518 C,0,-1.2482540579,1.5871517427,-0.0563107276 H,0,-0.7685838761,1.5516003393,-1.0315077545 H,0,-0.6900627264,2.2868437549,0.5647723323 H,0,-2.2691092179,1.9473455161,-0.1661318615 O,0,1.5564410691,0.6488937147,-0.7899117738 O,0,2.3156541198,1.2723575129,0.2440946394 H,0,3.2126914345,1.1588088714,-0.0838446097 O,0,-1.9552392101,-0.7326674131,-0.256552463 O,0,-3.2326370158,-0.501890033,-0.3124865518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5275 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5195 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4641 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4263 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2993 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0782 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2582 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1008 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0174 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9748 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3367 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4121 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9947 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7042 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8602 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.7822 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.496 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.5584 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.1284 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.6573 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7405 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4191 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.9155 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 109.0621 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.6904 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.4422 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0964 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.2586 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.6062 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.2757 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.4238 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.732 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8342 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.5225 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0042 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.203 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4002 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2826 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.4594 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.6011 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -168.1763 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.0755 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.0151 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 72.2075 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.976 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.9636 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -48.741 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 75.1995 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -40.2442 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -162.0161 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -162.9966 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 81.5597 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -40.2121 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -51.5965 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -167.0402 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 71.1879 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.7692 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.13 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 61.182 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 177.4921 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -57.0147 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 64.8903 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -59.6513 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 65.8419 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -172.2531 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 55.6087 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -178.8982 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -56.9932 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 61.1716 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -57.8938 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.452 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -173.8561 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 67.0785 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -52.4797 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -58.5273 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -177.5926 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 62.8492 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 163.8492 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 48.5997 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -69.7757 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.2381 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.712418 -2.580051 0.148253 2 6 0 2.137615 -1.590379 -0.014748 3 1 0 2.692434 -1.308977 0.880346 4 1 0 2.827459 -1.649548 -0.856143 5 6 0 1.032979 -0.589201 -0.307059 6 1 0 0.461688 -0.922447 -1.176405 7 6 0 0.099062 -0.402814 0.887265 8 1 0 0.609426 0.204426 1.635454 9 1 0 -0.072545 -1.380808 1.339977 10 6 0 -1.255260 0.224463 0.602271 11 1 0 -1.833903 0.257726 1.526147 12 6 0 -1.248254 1.587152 -0.056311 13 1 0 -0.768584 1.551600 -1.031508 14 1 0 -0.690063 2.286844 0.564772 15 1 0 -2.269109 1.947346 -0.166132 16 8 0 1.556441 0.648894 -0.789912 17 8 0 2.315654 1.272358 0.244095 18 1 0 3.212691 1.158809 -0.083845 19 8 0 -1.955239 -0.732667 -0.256552 20 8 0 -3.232637 -0.501890 -0.312487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089409 0.000000 3 H 1.764091 1.090048 0.000000 4 H 1.765776 1.089648 1.774716 0.000000 5 C 2.152308 1.519218 2.163747 2.155456 0.000000 6 H 2.463066 2.145766 3.058735 2.495620 1.092332 7 C 2.808811 2.525794 2.747136 3.469578 1.527531 8 H 3.343900 2.877473 2.683188 3.816405 2.140700 9 H 2.458553 2.600771 2.803841 3.647628 2.135779 10 C 4.108351 3.896917 4.244178 4.723080 2.593254 11 H 4.746364 4.643577 4.833151 5.571472 3.506699 12 C 5.115956 4.643548 4.979348 5.265681 3.162816 13 H 4.961628 4.399071 4.880239 4.817637 2.890239 14 H 5.443534 4.833680 4.946797 5.466914 3.464187 15 H 6.037277 5.653108 6.026248 6.276047 4.166259 16 O 3.366091 2.439874 2.813094 2.627301 1.428299 17 O 3.900529 2.879923 2.685157 3.163858 2.326892 18 H 4.035314 2.952727 2.700056 2.937979 2.802947 19 O 4.126549 4.188746 4.819288 4.906565 2.992086 20 O 5.383735 5.487537 6.097598 6.191724 4.266512 6 7 8 9 10 6 H 0.000000 7 C 2.158762 0.000000 8 H 3.032857 1.090411 0.000000 9 H 2.612983 1.091270 1.750816 0.000000 10 C 2.725253 1.519502 2.131882 2.126011 0.000000 11 H 3.737156 2.140289 2.446354 2.412849 1.090634 12 C 3.236758 2.581775 2.867921 3.484351 1.513505 13 H 2.766853 2.873018 3.290360 3.835027 2.160412 14 H 3.828548 2.821521 2.677964 3.799203 2.138754 15 H 4.088229 3.498733 3.816994 4.262613 2.141648 16 O 1.953708 2.458244 2.641361 3.362991 3.166066 17 O 3.205024 2.851867 2.446951 3.734132 3.738689 18 H 3.618472 3.616131 3.262487 4.389727 4.615880 19 O 2.593006 2.374295 3.321948 2.552162 1.464120 20 O 3.817232 3.542519 4.365181 3.672781 2.296604 11 12 13 14 15 11 H 0.000000 12 C 2.148146 0.000000 13 H 3.057877 1.087362 0.000000 14 H 2.519907 1.089445 1.759221 0.000000 15 H 2.430643 1.088093 1.776813 1.772814 0.000000 16 O 4.124509 3.047099 2.505791 3.092706 4.087776 17 O 4.460040 3.590373 3.349278 3.188471 4.652306 18 H 5.373280 4.481548 4.111314 4.113959 5.538836 19 O 2.042944 2.433410 2.688231 3.375306 2.699844 20 O 2.431881 2.892663 3.287153 3.874442 2.636012 16 17 18 19 20 16 O 0.000000 17 O 1.426282 0.000000 18 H 1.871286 0.961828 0.000000 19 O 3.811179 4.744608 5.505908 0.000000 20 O 4.948485 5.851604 6.659764 1.299281 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.691958 -2.600534 0.127843 2 6 0 2.125479 -1.613225 -0.027377 3 1 0 2.680204 -1.342324 0.871009 4 1 0 2.817012 -1.672245 -0.867396 5 6 0 1.029649 -0.601276 -0.315716 6 1 0 0.457971 -0.924060 -1.188748 7 6 0 0.094154 -0.415469 0.877462 8 1 0 0.607413 0.182600 1.631038 9 1 0 -0.086446 -1.395088 1.323109 10 6 0 -1.254363 0.224552 0.593274 11 1 0 -1.835120 0.256220 1.515879 12 6 0 -1.234747 1.591552 -0.056053 13 1 0 -0.752845 1.558735 -1.030245 14 1 0 -0.672593 2.282542 0.571168 15 1 0 -2.252400 1.960650 -0.166031 16 8 0 1.564250 0.635812 -0.788848 17 8 0 2.325737 1.246181 0.251281 18 1 0 3.222686 1.127660 -0.075136 19 8 0 -1.959742 -0.721122 -0.273783 20 8 0 -3.235103 -0.479741 -0.331404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8374069 0.9399476 0.7941861 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 500.8272334478 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 = 500.8148469470 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r063.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) = -497.864408609 A.U. after 1 cycles NFock= 1 Conv=0.20D-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 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 0.81399015D+02 **** Warning!!: The largest beta MO coefficient is 0.91412050D+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= 6.66D+01 1.51D+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= 8.62D+00 3.17D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.28D-01 1.51D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-02 1.09D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.82D-04 1.10D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-06 1.32D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.64D-08 1.24D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-10 1.17D-06. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-12 7.09D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-14 1.12D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.23D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 467 with 63 vectors. Isotropic polarizability for W= 0.000000 82.79 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 -- -19.36782 -19.31948 -19.31826 -19.31720 -10.35494 Alpha occ. eigenvalues -- -10.35350 -10.29878 -10.28773 -10.27860 -1.30328 Alpha occ. eigenvalues -- -1.24364 -1.02960 -0.98865 -0.88656 -0.85361 Alpha occ. eigenvalues -- -0.80204 -0.72345 -0.69132 -0.62721 -0.61508 Alpha occ. eigenvalues -- -0.59895 -0.58679 -0.58197 -0.55474 -0.53375 Alpha occ. eigenvalues -- -0.51729 -0.49011 -0.48265 -0.48038 -0.47840 Alpha occ. eigenvalues -- -0.45348 -0.44164 -0.43089 -0.39566 -0.36271 Alpha occ. eigenvalues -- -0.36073 -0.35923 Alpha virt. eigenvalues -- 0.02542 0.03518 0.03831 0.04145 0.05344 Alpha virt. eigenvalues -- 0.05562 0.05858 0.06061 0.06858 0.07895 Alpha virt. eigenvalues -- 0.08021 0.09292 0.10454 0.11046 0.11332 Alpha virt. eigenvalues -- 0.11599 0.11999 0.12146 0.12714 0.13194 Alpha virt. eigenvalues -- 0.13792 0.14023 0.14429 0.14729 0.15307 Alpha virt. eigenvalues -- 0.15720 0.15787 0.16462 0.17048 0.18006 Alpha virt. eigenvalues -- 0.18148 0.19191 0.19263 0.19842 0.20454 Alpha virt. eigenvalues -- 0.21137 0.21530 0.22015 0.22823 0.23226 Alpha virt. eigenvalues -- 0.23498 0.23734 0.24486 0.25196 0.25440 Alpha virt. eigenvalues -- 0.26039 0.26798 0.27168 0.27701 0.27855 Alpha virt. eigenvalues -- 0.28178 0.28757 0.29103 0.29651 0.30652 Alpha virt. eigenvalues -- 0.31554 0.31711 0.32214 0.32837 0.33226 Alpha virt. eigenvalues -- 0.33933 0.34098 0.34516 0.35151 0.35595 Alpha virt. eigenvalues -- 0.36128 0.36804 0.37077 0.37704 0.38229 Alpha virt. eigenvalues -- 0.38425 0.38838 0.39160 0.39525 0.40589 Alpha virt. eigenvalues -- 0.40824 0.41111 0.41207 0.41739 0.42601 Alpha virt. eigenvalues -- 0.42684 0.43847 0.44063 0.44277 0.45039 Alpha virt. eigenvalues -- 0.45299 0.46130 0.46652 0.46820 0.47344 Alpha virt. eigenvalues -- 0.47523 0.48103 0.49295 0.49900 0.50142 Alpha virt. eigenvalues -- 0.50541 0.51066 0.51465 0.52206 0.52938 Alpha virt. eigenvalues -- 0.53586 0.53767 0.54678 0.54944 0.55780 Alpha virt. eigenvalues -- 0.56086 0.56364 0.57017 0.57487 0.58653 Alpha virt. eigenvalues -- 0.59939 0.60399 0.60467 0.61103 0.61517 Alpha virt. eigenvalues -- 0.62092 0.62465 0.63305 0.63722 0.64448 Alpha virt. eigenvalues -- 0.64907 0.66426 0.67803 0.68404 0.68971 Alpha virt. eigenvalues -- 0.69880 0.70810 0.71603 0.72006 0.73671 Alpha virt. eigenvalues -- 0.74196 0.75034 0.75318 0.76683 0.77388 Alpha virt. eigenvalues -- 0.77855 0.78161 0.78330 0.79253 0.79717 Alpha virt. eigenvalues -- 0.80530 0.81156 0.81720 0.82128 0.82978 Alpha virt. eigenvalues -- 0.83280 0.84127 0.85332 0.85551 0.85926 Alpha virt. eigenvalues -- 0.86331 0.87341 0.87652 0.88225 0.88783 Alpha virt. eigenvalues -- 0.89576 0.89963 0.90700 0.91160 0.91453 Alpha virt. eigenvalues -- 0.92487 0.93145 0.93786 0.94790 0.95258 Alpha virt. eigenvalues -- 0.95822 0.96782 0.97521 0.98253 0.98527 Alpha virt. eigenvalues -- 0.98811 0.99673 1.00180 1.00947 1.01568 Alpha virt. eigenvalues -- 1.01879 1.02308 1.03265 1.03881 1.04383 Alpha virt. eigenvalues -- 1.04891 1.05261 1.06241 1.06965 1.07310 Alpha virt. eigenvalues -- 1.08391 1.08992 1.09929 1.10499 1.10604 Alpha virt. eigenvalues -- 1.11105 1.12101 1.12708 1.13738 1.14689 Alpha virt. eigenvalues -- 1.15102 1.16311 1.16611 1.17952 1.18649 Alpha virt. eigenvalues -- 1.19280 1.20389 1.21675 1.21955 1.22594 Alpha virt. eigenvalues -- 1.23107 1.23650 1.24924 1.25476 1.25795 Alpha virt. eigenvalues -- 1.26757 1.27496 1.28364 1.30161 1.31015 Alpha virt. eigenvalues -- 1.31406 1.32180 1.32781 1.33742 1.34542 Alpha virt. eigenvalues -- 1.35045 1.35961 1.36760 1.37110 1.38348 Alpha virt. eigenvalues -- 1.39418 1.39777 1.40893 1.41475 1.42710 Alpha virt. eigenvalues -- 1.44218 1.44671 1.45223 1.46212 1.46854 Alpha virt. eigenvalues -- 1.47607 1.48170 1.48757 1.49970 1.50244 Alpha virt. eigenvalues -- 1.51803 1.52329 1.52905 1.53745 1.54112 Alpha virt. eigenvalues -- 1.54786 1.55131 1.56545 1.56973 1.58449 Alpha virt. eigenvalues -- 1.58571 1.59236 1.60497 1.61314 1.61849 Alpha virt. eigenvalues -- 1.61947 1.62742 1.63419 1.64400 1.65605 Alpha virt. eigenvalues -- 1.66129 1.67430 1.68013 1.69146 1.69307 Alpha virt. eigenvalues -- 1.70502 1.71249 1.71841 1.72669 1.73510 Alpha virt. eigenvalues -- 1.74426 1.74695 1.75638 1.76287 1.78173 Alpha virt. eigenvalues -- 1.78583 1.80092 1.80838 1.81136 1.81471 Alpha virt. eigenvalues -- 1.82997 1.83500 1.83715 1.84548 1.86280 Alpha virt. eigenvalues -- 1.86902 1.87479 1.88044 1.89118 1.89871 Alpha virt. eigenvalues -- 1.90409 1.91176 1.92019 1.93166 1.95143 Alpha virt. eigenvalues -- 1.96089 1.96400 1.97382 1.98122 2.00055 Alpha virt. eigenvalues -- 2.01115 2.02626 2.02908 2.05395 2.06261 Alpha virt. eigenvalues -- 2.07863 2.08220 2.08640 2.09240 2.09888 Alpha virt. eigenvalues -- 2.10965 2.11752 2.12601 2.14407 2.16112 Alpha virt. eigenvalues -- 2.16645 2.16889 2.17753 2.18427 2.19439 Alpha virt. eigenvalues -- 2.20242 2.20901 2.21840 2.22938 2.23600 Alpha virt. eigenvalues -- 2.24281 2.26914 2.27837 2.28535 2.29843 Alpha virt. eigenvalues -- 2.30683 2.32770 2.33682 2.34074 2.36042 Alpha virt. eigenvalues -- 2.38340 2.39007 2.39747 2.41520 2.41703 Alpha virt. eigenvalues -- 2.43277 2.44548 2.45620 2.47444 2.48377 Alpha virt. eigenvalues -- 2.50139 2.50991 2.52412 2.53290 2.54266 Alpha virt. eigenvalues -- 2.57317 2.58875 2.58995 2.61467 2.64837 Alpha virt. eigenvalues -- 2.65873 2.68245 2.71018 2.71819 2.72778 Alpha virt. eigenvalues -- 2.74288 2.75272 2.78042 2.80328 2.82176 Alpha virt. eigenvalues -- 2.83929 2.84420 2.86096 2.88323 2.89431 Alpha virt. eigenvalues -- 2.90260 2.93341 2.95847 2.98954 3.00131 Alpha virt. eigenvalues -- 3.00495 3.02353 3.06606 3.08208 3.11001 Alpha virt. eigenvalues -- 3.14191 3.14456 3.16275 3.18391 3.20334 Alpha virt. eigenvalues -- 3.20737 3.21721 3.25647 3.26463 3.27144 Alpha virt. eigenvalues -- 3.30075 3.31874 3.33020 3.34294 3.35081 Alpha virt. eigenvalues -- 3.38733 3.39928 3.41648 3.43589 3.44826 Alpha virt. eigenvalues -- 3.45008 3.46768 3.47721 3.49650 3.50059 Alpha virt. eigenvalues -- 3.51778 3.52725 3.53179 3.53788 3.56098 Alpha virt. eigenvalues -- 3.56991 3.59108 3.59428 3.60113 3.62917 Alpha virt. eigenvalues -- 3.64154 3.65853 3.66679 3.67533 3.68068 Alpha virt. eigenvalues -- 3.70170 3.71264 3.71556 3.72909 3.73391 Alpha virt. eigenvalues -- 3.74765 3.76277 3.77862 3.78500 3.79845 Alpha virt. eigenvalues -- 3.81970 3.82402 3.84278 3.85548 3.87623 Alpha virt. eigenvalues -- 3.88494 3.89891 3.92769 3.93263 3.95956 Alpha virt. eigenvalues -- 3.96255 3.98322 3.99269 4.00484 4.01139 Alpha virt. eigenvalues -- 4.01831 4.03119 4.04076 4.06060 4.06189 Alpha virt. eigenvalues -- 4.08242 4.08741 4.10170 4.11137 4.11528 Alpha virt. eigenvalues -- 4.12941 4.15498 4.15951 4.17791 4.19333 Alpha virt. eigenvalues -- 4.21288 4.23765 4.24999 4.25530 4.26578 Alpha virt. eigenvalues -- 4.29843 4.30523 4.31055 4.35272 4.35696 Alpha virt. eigenvalues -- 4.37433 4.38760 4.38948 4.43006 4.43660 Alpha virt. eigenvalues -- 4.44580 4.45745 4.47429 4.48802 4.49610 Alpha virt. eigenvalues -- 4.52214 4.52760 4.53930 4.55518 4.57346 Alpha virt. eigenvalues -- 4.58302 4.59639 4.60367 4.63071 4.64080 Alpha virt. eigenvalues -- 4.65713 4.66394 4.67317 4.69939 4.72167 Alpha virt. eigenvalues -- 4.73431 4.75128 4.76553 4.78707 4.79471 Alpha virt. eigenvalues -- 4.80908 4.82592 4.84884 4.87948 4.90878 Alpha virt. eigenvalues -- 4.92567 4.92867 4.95276 4.96147 4.97257 Alpha virt. eigenvalues -- 5.00547 5.01097 5.01933 5.03204 5.05307 Alpha virt. eigenvalues -- 5.07611 5.09357 5.11351 5.11937 5.14030 Alpha virt. eigenvalues -- 5.15619 5.16463 5.18143 5.18601 5.20666 Alpha virt. eigenvalues -- 5.21166 5.21954 5.24159 5.24477 5.26729 Alpha virt. eigenvalues -- 5.30061 5.31415 5.32987 5.34313 5.36412 Alpha virt. eigenvalues -- 5.38799 5.40612 5.41477 5.45295 5.48084 Alpha virt. eigenvalues -- 5.52556 5.53796 5.55550 5.57674 5.58621 Alpha virt. eigenvalues -- 5.62862 5.64598 5.68742 5.69948 5.72061 Alpha virt. eigenvalues -- 5.77195 5.80048 5.81961 5.86705 5.89328 Alpha virt. eigenvalues -- 5.91498 5.93530 5.95160 5.96368 5.99048 Alpha virt. eigenvalues -- 6.00537 6.02511 6.06215 6.08814 6.13245 Alpha virt. eigenvalues -- 6.19486 6.20483 6.23329 6.25335 6.26130 Alpha virt. eigenvalues -- 6.30194 6.34982 6.37185 6.39094 6.42744 Alpha virt. eigenvalues -- 6.44843 6.46202 6.50124 6.51830 6.56628 Alpha virt. eigenvalues -- 6.58085 6.59199 6.60730 6.63967 6.64618 Alpha virt. eigenvalues -- 6.68352 6.70976 6.72718 6.74790 6.77447 Alpha virt. eigenvalues -- 6.78626 6.80941 6.81714 6.90788 6.91844 Alpha virt. eigenvalues -- 6.92675 6.97274 6.98831 6.99839 7.03267 Alpha virt. eigenvalues -- 7.06098 7.09740 7.11018 7.16990 7.19193 Alpha virt. eigenvalues -- 7.20974 7.28003 7.29076 7.31034 7.35320 Alpha virt. eigenvalues -- 7.39565 7.46753 7.50618 7.59187 7.74545 Alpha virt. eigenvalues -- 7.80465 7.83992 7.97294 8.21077 8.30908 Alpha virt. eigenvalues -- 8.36780 13.38968 14.99223 15.31515 15.71535 Alpha virt. eigenvalues -- 17.48762 17.65245 17.90057 18.51480 19.17811 Beta occ. eigenvalues -- -19.35886 -19.31948 -19.31826 -19.30043 -10.35528 Beta occ. eigenvalues -- -10.35350 -10.29877 -10.28773 -10.27836 -1.27477 Beta occ. eigenvalues -- -1.24363 -1.02922 -0.96431 -0.87873 -0.84353 Beta occ. eigenvalues -- -0.80133 -0.72087 -0.68650 -0.62011 -0.60950 Beta occ. eigenvalues -- -0.58576 -0.58227 -0.55506 -0.54943 -0.52027 Beta occ. eigenvalues -- -0.50737 -0.48637 -0.48171 -0.47925 -0.46682 Beta occ. eigenvalues -- -0.44532 -0.43227 -0.42820 -0.39467 -0.36086 Beta occ. eigenvalues -- -0.34324 Beta virt. eigenvalues -- -0.02669 0.02543 0.03571 0.03837 0.04178 Beta virt. eigenvalues -- 0.05395 0.05582 0.05909 0.06067 0.06861 Beta virt. eigenvalues -- 0.07959 0.08029 0.09305 0.10469 0.11109 Beta virt. eigenvalues -- 0.11379 0.11632 0.12110 0.12192 0.12772 Beta virt. eigenvalues -- 0.13230 0.13830 0.14050 0.14461 0.14955 Beta virt. eigenvalues -- 0.15371 0.15752 0.15817 0.16506 0.17150 Beta virt. eigenvalues -- 0.18167 0.18174 0.19238 0.19411 0.19888 Beta virt. eigenvalues -- 0.20551 0.21201 0.21772 0.22237 0.22884 Beta virt. eigenvalues -- 0.23255 0.23666 0.23911 0.24622 0.25251 Beta virt. eigenvalues -- 0.25633 0.26258 0.26892 0.27370 0.27769 Beta virt. eigenvalues -- 0.27959 0.28318 0.28784 0.29165 0.29872 Beta virt. eigenvalues -- 0.30739 0.31568 0.31782 0.32310 0.32947 Beta virt. eigenvalues -- 0.33303 0.33970 0.34213 0.34605 0.35190 Beta virt. eigenvalues -- 0.35665 0.36129 0.36810 0.37117 0.37714 Beta virt. eigenvalues -- 0.38274 0.38501 0.38842 0.39200 0.39556 Beta virt. eigenvalues -- 0.40610 0.40850 0.41142 0.41248 0.41782 Beta virt. eigenvalues -- 0.42633 0.42707 0.43884 0.44074 0.44326 Beta virt. eigenvalues -- 0.45060 0.45318 0.46148 0.46689 0.46870 Beta virt. eigenvalues -- 0.47364 0.47540 0.48109 0.49303 0.49937 Beta virt. eigenvalues -- 0.50182 0.50619 0.51088 0.51504 0.52238 Beta virt. eigenvalues -- 0.53016 0.53598 0.53835 0.54699 0.54957 Beta virt. eigenvalues -- 0.55825 0.56107 0.56405 0.57055 0.57521 Beta virt. eigenvalues -- 0.58679 0.59965 0.60480 0.60500 0.61167 Beta virt. eigenvalues -- 0.61539 0.62125 0.62550 0.63397 0.63766 Beta virt. eigenvalues -- 0.64479 0.64934 0.66453 0.67843 0.68479 Beta virt. eigenvalues -- 0.69125 0.69939 0.70877 0.71670 0.72160 Beta virt. eigenvalues -- 0.73721 0.74273 0.75094 0.75466 0.76730 Beta virt. eigenvalues -- 0.77443 0.78057 0.78343 0.78493 0.79335 Beta virt. eigenvalues -- 0.79896 0.80597 0.81264 0.81770 0.82332 Beta virt. eigenvalues -- 0.83035 0.83343 0.84147 0.85445 0.85680 Beta virt. eigenvalues -- 0.86006 0.86419 0.87383 0.87744 0.88269 Beta virt. eigenvalues -- 0.88988 0.89671 0.89984 0.90797 0.91226 Beta virt. eigenvalues -- 0.91504 0.92567 0.93206 0.93889 0.94805 Beta virt. eigenvalues -- 0.95312 0.95867 0.96820 0.97575 0.98310 Beta virt. eigenvalues -- 0.98594 0.98899 0.99727 1.00234 1.01013 Beta virt. eigenvalues -- 1.01663 1.02073 1.02433 1.03306 1.03965 Beta virt. eigenvalues -- 1.04452 1.05027 1.05306 1.06321 1.06998 Beta virt. eigenvalues -- 1.07375 1.08498 1.09025 1.09994 1.10514 Beta virt. eigenvalues -- 1.10685 1.11134 1.12113 1.12822 1.13806 Beta virt. eigenvalues -- 1.14737 1.15126 1.16357 1.16677 1.17983 Beta virt. eigenvalues -- 1.18691 1.19299 1.20395 1.21696 1.21973 Beta virt. eigenvalues -- 1.22652 1.23166 1.23676 1.24961 1.25501 Beta virt. eigenvalues -- 1.25967 1.26786 1.27536 1.28448 1.30270 Beta virt. eigenvalues -- 1.31023 1.31454 1.32278 1.32815 1.33808 Beta virt. eigenvalues -- 1.34563 1.35107 1.36148 1.36799 1.37150 Beta virt. eigenvalues -- 1.38382 1.39496 1.39869 1.41067 1.41702 Beta virt. eigenvalues -- 1.42888 1.44319 1.44914 1.45308 1.46223 Beta virt. eigenvalues -- 1.46984 1.47638 1.48291 1.48811 1.50048 Beta virt. eigenvalues -- 1.50342 1.51883 1.52391 1.52971 1.53785 Beta virt. eigenvalues -- 1.54278 1.54953 1.55278 1.56680 1.57058 Beta virt. eigenvalues -- 1.58493 1.58615 1.59306 1.60524 1.61378 Beta virt. eigenvalues -- 1.61883 1.61981 1.62788 1.63500 1.64470 Beta virt. eigenvalues -- 1.65654 1.66209 1.67482 1.68062 1.69206 Beta virt. eigenvalues -- 1.69357 1.70527 1.71428 1.71915 1.72762 Beta virt. eigenvalues -- 1.73583 1.74471 1.74728 1.75715 1.76361 Beta virt. eigenvalues -- 1.78277 1.78665 1.80109 1.80882 1.81222 Beta virt. eigenvalues -- 1.81525 1.83100 1.83539 1.83890 1.84613 Beta virt. eigenvalues -- 1.86358 1.86981 1.87619 1.88087 1.89212 Beta virt. eigenvalues -- 1.89994 1.90501 1.91267 1.92109 1.93297 Beta virt. eigenvalues -- 1.95200 1.96174 1.96518 1.97453 1.98188 Beta virt. eigenvalues -- 2.00223 2.01194 2.02999 2.03139 2.05813 Beta virt. eigenvalues -- 2.06490 2.08026 2.08522 2.08740 2.09353 Beta virt. eigenvalues -- 2.10159 2.11256 2.12288 2.13031 2.14897 Beta virt. eigenvalues -- 2.16432 2.16890 2.17241 2.18539 2.18949 Beta virt. eigenvalues -- 2.19675 2.20601 2.20996 2.22106 2.23176 Beta virt. eigenvalues -- 2.24036 2.24585 2.27055 2.28298 2.29314 Beta virt. eigenvalues -- 2.29951 2.30870 2.32992 2.33839 2.34234 Beta virt. eigenvalues -- 2.36331 2.38533 2.39128 2.39932 2.41856 Beta virt. eigenvalues -- 2.42053 2.43459 2.44750 2.46029 2.47659 Beta virt. eigenvalues -- 2.48481 2.50301 2.51248 2.52565 2.53583 Beta virt. eigenvalues -- 2.54643 2.57511 2.58953 2.59339 2.61611 Beta virt. eigenvalues -- 2.65063 2.65967 2.68553 2.71322 2.72018 Beta virt. eigenvalues -- 2.73037 2.74542 2.75503 2.78223 2.80436 Beta virt. eigenvalues -- 2.82446 2.84134 2.84642 2.86354 2.88451 Beta virt. eigenvalues -- 2.89814 2.90407 2.93703 2.95975 2.99277 Beta virt. eigenvalues -- 3.00264 3.00640 3.02511 3.06799 3.08459 Beta virt. eigenvalues -- 3.11184 3.14254 3.14705 3.16343 3.18597 Beta virt. eigenvalues -- 3.20694 3.21166 3.21814 3.26133 3.26665 Beta virt. eigenvalues -- 3.27333 3.30211 3.32298 3.33116 3.34657 Beta virt. eigenvalues -- 3.35367 3.38953 3.39982 3.41899 3.43654 Beta virt. eigenvalues -- 3.44891 3.45096 3.46933 3.47868 3.49693 Beta virt. eigenvalues -- 3.50133 3.51841 3.52775 3.53335 3.53849 Beta virt. eigenvalues -- 3.56170 3.57082 3.59173 3.59529 3.60164 Beta virt. eigenvalues -- 3.62980 3.64223 3.65937 3.66730 3.67585 Beta virt. eigenvalues -- 3.68124 3.70243 3.71354 3.71621 3.72968 Beta virt. eigenvalues -- 3.73442 3.74786 3.76339 3.77940 3.78564 Beta virt. eigenvalues -- 3.79957 3.81998 3.82425 3.84396 3.85567 Beta virt. eigenvalues -- 3.87668 3.88681 3.90000 3.92794 3.93307 Beta virt. eigenvalues -- 3.96003 3.96283 3.98369 3.99319 4.00569 Beta virt. eigenvalues -- 4.01215 4.01875 4.03218 4.04157 4.06129 Beta virt. eigenvalues -- 4.06268 4.08313 4.08788 4.10251 4.11210 Beta virt. eigenvalues -- 4.11607 4.13227 4.15625 4.16085 4.17836 Beta virt. eigenvalues -- 4.19408 4.21393 4.23818 4.25187 4.25965 Beta virt. eigenvalues -- 4.26799 4.30051 4.30608 4.31411 4.35663 Beta virt. eigenvalues -- 4.35752 4.37686 4.38873 4.39622 4.43099 Beta virt. eigenvalues -- 4.44305 4.44658 4.45814 4.47476 4.49191 Beta virt. eigenvalues -- 4.49764 4.52389 4.52866 4.53992 4.55666 Beta virt. eigenvalues -- 4.57370 4.58495 4.60008 4.61396 4.63271 Beta virt. eigenvalues -- 4.64514 4.65813 4.66608 4.67460 4.70369 Beta virt. eigenvalues -- 4.72539 4.73573 4.75525 4.76742 4.78876 Beta virt. eigenvalues -- 4.79888 4.81037 4.83093 4.84930 4.88115 Beta virt. eigenvalues -- 4.91092 4.92971 4.93029 4.95330 4.96223 Beta virt. eigenvalues -- 4.97377 5.00622 5.01126 5.01970 5.03263 Beta virt. eigenvalues -- 5.05357 5.07795 5.09419 5.11403 5.11975 Beta virt. eigenvalues -- 5.14061 5.15728 5.16530 5.18250 5.18638 Beta virt. eigenvalues -- 5.20739 5.21201 5.22002 5.24219 5.24512 Beta virt. eigenvalues -- 5.26782 5.30085 5.31505 5.33009 5.34409 Beta virt. eigenvalues -- 5.36459 5.38853 5.40644 5.41585 5.45333 Beta virt. eigenvalues -- 5.48143 5.52573 5.53881 5.55603 5.57831 Beta virt. eigenvalues -- 5.58683 5.62923 5.64701 5.68815 5.70079 Beta virt. eigenvalues -- 5.72095 5.78069 5.80148 5.82082 5.86843 Beta virt. eigenvalues -- 5.89390 5.91551 5.93628 5.95631 5.96818 Beta virt. eigenvalues -- 5.99166 6.01600 6.03620 6.06520 6.09908 Beta virt. eigenvalues -- 6.13492 6.20298 6.23136 6.24666 6.27472 Beta virt. eigenvalues -- 6.28983 6.30742 6.35043 6.38061 6.39390 Beta virt. eigenvalues -- 6.43154 6.45775 6.47559 6.50624 6.53406 Beta virt. eigenvalues -- 6.56956 6.58846 6.59741 6.61797 6.65189 Beta virt. eigenvalues -- 6.66052 6.68459 6.71770 6.74416 6.75383 Beta virt. eigenvalues -- 6.78900 6.80997 6.82941 6.85733 6.90879 Beta virt. eigenvalues -- 6.92612 6.93539 6.98983 6.99665 7.01804 Beta virt. eigenvalues -- 7.03723 7.07896 7.10178 7.11118 7.17197 Beta virt. eigenvalues -- 7.20969 7.24373 7.29015 7.31047 7.31837 Beta virt. eigenvalues -- 7.35492 7.41004 7.48711 7.51835 7.59209 Beta virt. eigenvalues -- 7.74555 7.81443 7.83998 7.98538 8.21079 Beta virt. eigenvalues -- 8.31810 8.36911 13.41842 15.00294 15.31899 Beta virt. eigenvalues -- 15.71551 17.48764 17.65240 17.90066 18.51490 Beta virt. eigenvalues -- 19.17814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.374577 0.476742 -0.010195 0.010590 -0.027876 -0.011734 2 C 0.476742 6.559591 0.351674 0.487191 -0.283270 -0.278516 3 H -0.010195 0.351674 0.404942 -0.016761 -0.001289 0.006006 4 H 0.010590 0.487191 -0.016761 0.378707 -0.048027 -0.049925 5 C -0.027876 -0.283270 -0.001289 -0.048027 5.916573 0.210559 6 H -0.011734 -0.278516 0.006006 -0.049925 0.210559 0.761719 7 C -0.000828 0.074548 -0.032387 -0.006129 -0.181899 -0.090524 8 H 0.001445 -0.079001 -0.020877 -0.008147 -0.045347 0.018328 9 H -0.010103 -0.006944 -0.018749 0.006948 -0.138887 -0.038042 10 C 0.000266 -0.031192 0.010474 -0.001720 0.167980 0.046999 11 H -0.000165 0.008853 0.002482 0.000621 0.073447 0.011082 12 C -0.000625 -0.010383 -0.000695 -0.000549 -0.072629 -0.010449 13 H -0.000531 -0.003670 -0.000355 0.000118 0.004613 -0.007825 14 H 0.000041 0.003425 0.000215 0.000232 0.008797 -0.002333 15 H 0.000267 0.000113 -0.000234 -0.000065 -0.016415 -0.003360 16 O -0.002862 0.066703 0.003922 0.003409 -0.261764 0.003189 17 O -0.004749 -0.024915 0.018086 -0.001559 -0.110839 -0.000021 18 H -0.000675 -0.012136 0.010166 -0.005723 0.013634 0.009293 19 O -0.000782 0.003750 0.000108 0.000295 0.003523 -0.039070 20 O 0.000662 -0.000675 -0.000066 -0.000175 -0.012236 0.007235 7 8 9 10 11 12 1 H -0.000828 0.001445 -0.010103 0.000266 -0.000165 -0.000625 2 C 0.074548 -0.079001 -0.006944 -0.031192 0.008853 -0.010383 3 H -0.032387 -0.020877 -0.018749 0.010474 0.002482 -0.000695 4 H -0.006129 -0.008147 0.006948 -0.001720 0.000621 -0.000549 5 C -0.181899 -0.045347 -0.138887 0.167980 0.073447 -0.072629 6 H -0.090524 0.018328 -0.038042 0.046999 0.011082 -0.010449 7 C 6.118104 0.387859 0.425930 -0.197321 -0.232629 0.086107 8 H 0.387859 0.600839 -0.087198 -0.064710 -0.048147 0.028786 9 H 0.425930 -0.087198 0.924603 -0.334720 -0.140498 0.080359 10 C -0.197321 -0.064710 -0.334720 6.154121 0.585833 -0.366512 11 H -0.232629 -0.048147 -0.140498 0.585833 0.832688 -0.270680 12 C 0.086107 0.028786 0.080359 -0.366512 -0.270680 6.242657 13 H -0.021551 0.009144 0.008644 -0.059191 -0.011699 0.358172 14 H -0.010416 -0.013189 0.004614 0.037100 0.010400 0.360093 15 H 0.022171 0.004420 0.009298 -0.094122 -0.071796 0.513029 16 O 0.049817 0.018168 -0.015855 0.003427 -0.002565 -0.018398 17 O -0.007580 -0.056994 0.033427 0.000327 -0.003320 0.020439 18 H 0.013195 0.008937 -0.002490 -0.000609 -0.000165 -0.003707 19 O 0.003530 0.003958 0.017324 -0.062095 -0.071465 0.106022 20 O -0.006025 -0.002317 -0.015903 -0.137898 0.088483 0.007519 13 14 15 16 17 18 1 H -0.000531 0.000041 0.000267 -0.002862 -0.004749 -0.000675 2 C -0.003670 0.003425 0.000113 0.066703 -0.024915 -0.012136 3 H -0.000355 0.000215 -0.000234 0.003922 0.018086 0.010166 4 H 0.000118 0.000232 -0.000065 0.003409 -0.001559 -0.005723 5 C 0.004613 0.008797 -0.016415 -0.261764 -0.110839 0.013634 6 H -0.007825 -0.002333 -0.003360 0.003189 -0.000021 0.009293 7 C -0.021551 -0.010416 0.022171 0.049817 -0.007580 0.013195 8 H 0.009144 -0.013189 0.004420 0.018168 -0.056994 0.008937 9 H 0.008644 0.004614 0.009298 -0.015855 0.033427 -0.002490 10 C -0.059191 0.037100 -0.094122 0.003427 0.000327 -0.000609 11 H -0.011699 0.010400 -0.071796 -0.002565 -0.003320 -0.000165 12 C 0.358172 0.360093 0.513029 -0.018398 0.020439 -0.003707 13 H 0.432570 -0.005658 -0.033377 0.000047 0.001676 -0.000906 14 H -0.005658 0.342556 -0.007324 -0.009382 0.004751 0.000101 15 H -0.033377 -0.007324 0.470650 -0.000573 0.003758 -0.000269 16 O 0.000047 -0.009382 -0.000573 8.828203 -0.164614 0.008954 17 O 0.001676 0.004751 0.003758 -0.164614 8.435280 0.150881 18 H -0.000906 0.000101 -0.000269 0.008954 0.150881 0.677280 19 O 0.038481 -0.004457 0.002134 -0.003821 -0.000318 0.000096 20 O 0.002441 0.000628 -0.018016 0.001639 0.000072 0.000028 19 20 1 H -0.000782 0.000662 2 C 0.003750 -0.000675 3 H 0.000108 -0.000066 4 H 0.000295 -0.000175 5 C 0.003523 -0.012236 6 H -0.039070 0.007235 7 C 0.003530 -0.006025 8 H 0.003958 -0.002317 9 H 0.017324 -0.015903 10 C -0.062095 -0.137898 11 H -0.071465 0.088483 12 C 0.106022 0.007519 13 H 0.038481 0.002441 14 H -0.004457 0.000628 15 H 0.002134 -0.018016 16 O -0.003821 0.001639 17 O -0.000318 0.000072 18 H 0.000096 0.000028 19 O 8.490773 -0.304387 20 O -0.304387 8.816604 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001165 0.000538 0.000616 0.000475 0.001353 0.000376 2 C 0.000538 -0.010021 -0.000781 -0.001227 -0.004998 0.004009 3 H 0.000616 -0.000781 0.000654 -0.000191 -0.001184 -0.000020 4 H 0.000475 -0.001227 -0.000191 -0.000067 -0.000973 -0.000244 5 C 0.001353 -0.004998 -0.001184 -0.000973 -0.017635 -0.007200 6 H 0.000376 0.004009 -0.000020 -0.000244 -0.007200 -0.001936 7 C -0.002806 0.006491 0.000454 0.001297 -0.004092 0.002649 8 H -0.000608 0.001968 0.000586 0.000298 0.009579 0.000188 9 H -0.003132 -0.001978 -0.002354 -0.000083 0.006909 0.001958 10 C 0.001727 0.003435 0.001469 0.000346 -0.001646 -0.003716 11 H 0.000243 -0.000291 -0.000031 0.000024 -0.002662 -0.000972 12 C -0.000006 0.001935 0.000474 0.000128 0.014071 0.002089 13 H 0.000008 0.000257 0.000125 0.000086 0.008016 0.000438 14 H -0.000053 -0.000400 -0.000125 -0.000035 -0.003635 0.000057 15 H 0.000027 0.000198 0.000065 0.000000 0.001036 0.000177 16 O 0.000039 0.000406 0.000054 0.000094 0.000271 0.000286 17 O -0.000031 0.001223 0.000282 0.000169 0.001304 0.000010 18 H 0.000030 -0.000106 -0.000012 -0.000026 -0.000034 -0.000078 19 O -0.000187 -0.001459 -0.000239 -0.000047 0.004665 0.001692 20 O 0.000020 0.000281 0.000015 -0.000003 -0.001271 0.000211 7 8 9 10 11 12 1 H -0.002806 -0.000608 -0.003132 0.001727 0.000243 -0.000006 2 C 0.006491 0.001968 -0.001978 0.003435 -0.000291 0.001935 3 H 0.000454 0.000586 -0.002354 0.001469 -0.000031 0.000474 4 H 0.001297 0.000298 -0.000083 0.000346 0.000024 0.000128 5 C -0.004092 0.009579 0.006909 -0.001646 -0.002662 0.014071 6 H 0.002649 0.000188 0.001958 -0.003716 -0.000972 0.002089 7 C 0.085505 0.002937 0.028847 -0.072097 -0.063009 0.000139 8 H 0.002937 -0.002567 0.005921 -0.010458 -0.002658 -0.006502 9 H 0.028847 0.005921 0.045980 -0.068403 -0.021841 -0.004040 10 C -0.072097 -0.010458 -0.068403 0.063566 0.044379 0.030800 11 H -0.063009 -0.002658 -0.021841 0.044379 0.072193 0.008678 12 C 0.000139 -0.006502 -0.004040 0.030800 0.008678 -0.019290 13 H -0.011247 -0.001694 -0.003267 0.009463 0.009860 -0.010621 14 H 0.006699 0.001865 0.002180 -0.010622 -0.008795 0.011076 15 H 0.004485 -0.000373 0.000599 0.004004 -0.005654 -0.005074 16 O -0.000212 -0.000202 -0.000753 0.001110 0.000533 -0.000996 17 O -0.001437 -0.000805 -0.000247 0.000551 0.000100 -0.000442 18 H -0.000148 0.000190 -0.000056 -0.000096 -0.000030 0.000167 19 O 0.022324 0.002417 0.022224 -0.011725 -0.032410 -0.016299 20 O -0.006038 -0.000600 -0.003745 -0.002145 0.013471 0.001316 13 14 15 16 17 18 1 H 0.000008 -0.000053 0.000027 0.000039 -0.000031 0.000030 2 C 0.000257 -0.000400 0.000198 0.000406 0.001223 -0.000106 3 H 0.000125 -0.000125 0.000065 0.000054 0.000282 -0.000012 4 H 0.000086 -0.000035 0.000000 0.000094 0.000169 -0.000026 5 C 0.008016 -0.003635 0.001036 0.000271 0.001304 -0.000034 6 H 0.000438 0.000057 0.000177 0.000286 0.000010 -0.000078 7 C -0.011247 0.006699 0.004485 -0.000212 -0.001437 -0.000148 8 H -0.001694 0.001865 -0.000373 -0.000202 -0.000805 0.000190 9 H -0.003267 0.002180 0.000599 -0.000753 -0.000247 -0.000056 10 C 0.009463 -0.010622 0.004004 0.001110 0.000551 -0.000096 11 H 0.009860 -0.008795 -0.005654 0.000533 0.000100 -0.000030 12 C -0.010621 0.011076 -0.005074 -0.000996 -0.000442 0.000167 13 H 0.009590 -0.001042 -0.007429 -0.000445 -0.000324 0.000096 14 H -0.001042 -0.004343 0.005904 0.000282 0.000183 -0.000056 15 H -0.007429 0.005904 -0.001451 -0.000255 -0.000053 0.000019 16 O -0.000445 0.000282 -0.000255 0.000258 0.000201 -0.000091 17 O -0.000324 0.000183 -0.000053 0.000201 -0.000748 0.000200 18 H 0.000096 -0.000056 0.000019 -0.000091 0.000200 0.000002 19 O 0.007697 0.000206 -0.008672 -0.000605 -0.000059 0.000024 20 O -0.008118 0.001295 0.009614 0.000031 -0.000004 -0.000002 19 20 1 H -0.000187 0.000020 2 C -0.001459 0.000281 3 H -0.000239 0.000015 4 H -0.000047 -0.000003 5 C 0.004665 -0.001271 6 H 0.001692 0.000211 7 C 0.022324 -0.006038 8 H 0.002417 -0.000600 9 H 0.022224 -0.003745 10 C -0.011725 -0.002145 11 H -0.032410 0.013471 12 C -0.016299 0.001316 13 H 0.007697 -0.008118 14 H 0.000206 0.001295 15 H -0.008672 0.009614 16 O -0.000605 0.000031 17 O -0.000059 -0.000004 18 H 0.000024 -0.000002 19 O 0.465477 -0.167826 20 O -0.167826 0.872356 Mulliken charges and spin densities: 1 2 1 H 0.206537 -0.000209 2 C -1.301889 -0.000520 3 H 0.293534 -0.000144 4 H 0.250670 0.000020 5 C 0.801354 0.001875 6 H 0.457390 -0.000026 7 C -0.393972 0.000739 8 H 0.344043 -0.000518 9 H 0.298242 0.004719 10 C 0.343561 -0.020058 11 H 0.239242 0.011128 12 C -1.048557 0.007603 13 H 0.288858 0.001448 14 H 0.279804 0.000643 15 H 0.219711 -0.002832 16 O -0.507643 0.000006 17 O -0.293789 0.000074 18 H 0.134114 -0.000005 19 O -0.183599 0.287197 20 O -0.427612 0.708859 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.551148 -0.000852 5 C 1.258744 0.001849 7 C 0.248313 0.004940 10 C 0.582804 -0.008930 12 C -0.260184 0.006861 16 O -0.507643 0.000006 17 O -0.159675 0.000069 19 O -0.183599 0.287197 20 O -0.427612 0.708859 APT charges: 1 1 H 0.009073 2 C -0.014508 3 H 0.002833 4 H -0.014123 5 C 0.447674 6 H -0.010991 7 C -0.022756 8 H 0.018346 9 H -0.009415 10 C 0.454839 11 H -0.049437 12 C -0.037409 13 H 0.031342 14 H 0.020687 15 H 0.009355 16 O -0.335379 17 O -0.305184 18 H 0.250675 19 O -0.339478 20 O -0.106144 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.016725 5 C 0.436683 7 C -0.013825 10 C 0.405401 12 C 0.023975 16 O -0.335379 17 O -0.054509 19 O -0.339478 20 O -0.106144 Electronic spatial extent (au): = 1466.7760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3390 Y= -0.3725 Z= 1.2968 Tot= 3.6013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8962 YY= -54.8799 ZZ= -54.1151 XY= -4.0104 XZ= -2.7882 YZ= -0.1773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5991 YY= 0.4172 ZZ= 1.1819 XY= -4.0104 XZ= -2.7882 YZ= -0.1773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.9988 YYY= -0.3712 ZZZ= -2.1739 XYY= -0.4992 XXY= 14.7413 XXZ= 2.4636 XZZ= -3.1299 YZZ= 0.0273 YYZ= -0.4974 XYZ= 2.2132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.6125 YYYY= -436.0248 ZZZZ= -164.5979 XXXY= 38.6394 XXXZ= -23.9996 YYYX= 20.1053 YYYZ= -0.5351 ZZZX= 1.8038 ZZZY= 3.1538 XXYY= -271.8227 XXZZ= -229.0183 YYZZ= -100.3847 XXYZ= -7.1903 YYXZ= -2.9390 ZZXY= 5.9343 N-N= 5.008148469470D+02 E-N=-2.168703295343D+03 KE= 4.950200165038D+02 Exact polarizability: 97.771 0.508 80.233 2.837 1.129 70.375 Approx polarizability: 94.895 2.968 83.615 4.297 2.833 82.698 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00763 -0.00272 -0.00255 2 C(13) 0.00017 0.19665 0.07017 0.06560 3 H(1) 0.00001 0.04511 0.01610 0.01505 4 H(1) 0.00000 -0.01427 -0.00509 -0.00476 5 C(13) -0.00014 -0.15192 -0.05421 -0.05067 6 H(1) 0.00011 0.50816 0.18132 0.16950 7 C(13) 0.00039 0.44315 0.15813 0.14782 8 H(1) -0.00018 -0.80016 -0.28552 -0.26691 9 H(1) -0.00007 -0.30456 -0.10868 -0.10159 10 C(13) -0.00995 -11.18687 -3.99175 -3.73154 11 H(1) 0.00312 13.95175 4.97833 4.65380 12 C(13) 0.00512 5.75195 2.05244 1.91865 13 H(1) -0.00023 -1.02391 -0.36536 -0.34154 14 H(1) -0.00025 -1.10118 -0.39293 -0.36731 15 H(1) -0.00016 -0.71364 -0.25465 -0.23805 16 O(17) 0.00020 -0.11855 -0.04230 -0.03954 17 O(17) -0.00008 0.04818 0.01719 0.01607 18 H(1) 0.00000 -0.01691 -0.00603 -0.00564 19 O(17) 0.04011 -24.31676 -8.67682 -8.11120 20 O(17) 0.03988 -24.17526 -8.62633 -8.06400 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001854 -0.000563 -0.001291 2 Atom 0.002395 -0.001067 -0.001328 3 Atom 0.001554 -0.000816 -0.000738 4 Atom 0.001525 -0.000730 -0.000795 5 Atom 0.005961 -0.003136 -0.002825 6 Atom 0.007633 -0.004340 -0.003293 7 Atom 0.008610 -0.005468 -0.003142 8 Atom 0.002530 -0.002162 -0.000368 9 Atom 0.004590 -0.003995 -0.000595 10 Atom 0.003201 0.001384 -0.004584 11 Atom -0.004009 -0.004551 0.008560 12 Atom -0.009259 0.023385 -0.014126 13 Atom 0.000297 0.002984 -0.003281 14 Atom -0.000320 0.002702 -0.002382 15 Atom -0.003760 0.012001 -0.008241 16 Atom 0.002917 -0.001355 -0.001563 17 Atom 0.001495 -0.000761 -0.000734 18 Atom 0.001111 -0.000484 -0.000627 19 Atom -0.793941 0.089470 0.704472 20 Atom -1.436843 0.204998 1.231845 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001509 0.000290 -0.000167 2 Atom -0.000921 0.000239 -0.000107 3 Atom -0.000345 0.000549 -0.000083 4 Atom -0.000491 -0.000262 0.000047 5 Atom 0.000111 0.000601 -0.000008 6 Atom -0.001535 -0.003573 0.000358 7 Atom 0.002668 0.005412 0.000673 8 Atom 0.001323 0.003068 0.000755 9 Atom -0.002783 0.006357 -0.002008 10 Atom 0.008016 0.010547 0.007597 11 Atom 0.004005 0.009634 0.010538 12 Atom 0.001147 0.003028 -0.005094 13 Atom 0.006765 -0.002739 -0.003058 14 Atom 0.003896 0.002130 0.002202 15 Atom 0.004953 0.000861 0.002054 16 Atom 0.001408 -0.000780 -0.000118 17 Atom 0.000845 0.000433 0.000179 18 Atom 0.000499 0.000075 0.000021 19 Atom 0.241072 -0.256863 -1.150002 20 Atom 0.395788 -0.500094 -2.141511 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.711 -0.254 -0.237 0.1408 0.4653 0.8739 1 H(1) Bbb -0.0013 -0.680 -0.243 -0.227 0.4170 0.7727 -0.4786 Bcc 0.0026 1.391 0.496 0.464 0.8979 -0.4318 0.0853 Baa -0.0014 -0.184 -0.066 -0.061 0.0728 0.5187 0.8518 2 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 0.2401 0.8199 -0.5198 Bcc 0.0026 0.354 0.126 0.118 0.9680 -0.2424 0.0648 Baa -0.0009 -0.464 -0.165 -0.155 -0.0197 0.8044 0.5937 3 H(1) Bbb -0.0009 -0.458 -0.164 -0.153 -0.2587 -0.5777 0.7742 Bcc 0.0017 0.922 0.329 0.308 0.9658 -0.1383 0.2195 Baa -0.0008 -0.446 -0.159 -0.149 0.2292 0.8326 0.5042 4 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0122 -0.5155 0.8568 Bcc 0.0017 0.884 0.315 0.295 0.9733 -0.2025 -0.1080 Baa -0.0031 -0.421 -0.150 -0.140 -0.0159 0.9983 0.0553 5 C(13) Bbb -0.0029 -0.384 -0.137 -0.128 -0.0671 -0.0562 0.9962 Bcc 0.0060 0.806 0.287 0.269 0.9976 0.0121 0.0679 Baa -0.0046 -2.438 -0.870 -0.813 0.2197 0.9063 0.3610 6 H(1) Bbb -0.0043 -2.302 -0.822 -0.768 0.2137 -0.4057 0.8887 Bcc 0.0089 4.741 1.692 1.581 0.9519 -0.1181 -0.2828 Baa -0.0061 -0.813 -0.290 -0.271 -0.2790 0.9097 0.3077 7 C(13) Bbb -0.0051 -0.686 -0.245 -0.229 -0.2737 -0.3825 0.8825 Bcc 0.0112 1.499 0.535 0.500 0.9205 0.1620 0.3557 Baa -0.0025 -1.343 -0.479 -0.448 -0.3408 0.9262 0.1612 8 H(1) Bbb -0.0023 -1.221 -0.436 -0.407 -0.4483 -0.3108 0.8381 Bcc 0.0048 2.564 0.915 0.855 0.8264 0.2134 0.5211 Baa -0.0050 -2.652 -0.946 -0.885 -0.2712 0.6628 0.6980 9 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 0.5290 0.7085 -0.4671 Bcc 0.0097 5.187 1.851 1.730 0.8041 -0.2426 0.5427 Baa -0.0123 -1.645 -0.587 -0.549 -0.4834 -0.1916 0.8542 10 C(13) Bbb -0.0056 -0.749 -0.267 -0.250 -0.5699 0.8096 -0.1409 Bcc 0.0178 2.394 0.854 0.798 0.6645 0.5548 0.5006 Baa -0.0109 -5.829 -2.080 -1.944 0.3977 0.7103 -0.5808 11 H(1) Bbb -0.0082 -4.351 -1.552 -1.451 0.8207 -0.5584 -0.1210 Bcc 0.0191 10.180 3.632 3.396 0.4103 0.4285 0.8050 Baa -0.0162 -2.178 -0.777 -0.727 -0.4126 0.1279 0.9019 12 C(13) Bbb -0.0078 -1.053 -0.376 -0.351 0.9107 0.0337 0.4118 Bcc 0.0241 3.231 1.153 1.078 0.0223 0.9912 -0.1304 Baa -0.0053 -2.826 -1.008 -0.943 0.7937 -0.5687 0.2160 13 H(1) Bbb -0.0045 -2.415 -0.862 -0.806 0.0111 0.3685 0.9296 Bcc 0.0098 5.241 1.870 1.748 0.6082 0.7354 -0.2988 Baa -0.0037 -1.993 -0.711 -0.665 -0.5993 0.0908 0.7953 14 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.5828 0.6317 -0.5112 Bcc 0.0064 3.420 1.220 1.141 0.5488 0.7699 0.3257 Baa -0.0085 -4.527 -1.615 -1.510 -0.1025 -0.0747 0.9919 15 H(1) Bbb -0.0052 -2.757 -0.984 -0.920 0.9554 -0.2849 0.0772 Bcc 0.0137 7.284 2.599 2.430 0.2768 0.9556 0.1006 Baa -0.0018 0.134 0.048 0.045 -0.3182 0.7751 -0.5459 16 O(17) Bbb -0.0016 0.117 0.042 0.039 -0.0341 0.5661 0.8236 Bcc 0.0035 -0.250 -0.089 -0.084 0.9474 0.2807 -0.1537 Baa -0.0010 0.076 0.027 0.025 -0.2907 0.9465 -0.1401 17 O(17) Bbb -0.0008 0.059 0.021 0.020 -0.2116 0.0792 0.9741 Bcc 0.0019 -0.135 -0.048 -0.045 0.9331 0.3128 0.1773 Baa -0.0006 -0.336 -0.120 -0.112 -0.0932 0.1782 0.9796 18 H(1) Bbb -0.0006 -0.335 -0.119 -0.112 -0.2626 0.9446 -0.1968 Bcc 0.0013 0.671 0.239 0.224 0.9604 0.2756 0.0413 Baa -0.8618 62.361 22.252 20.801 0.8841 -0.4339 -0.1736 19 O(17) Bbb -0.7761 56.158 20.039 18.732 0.4450 0.6682 0.5962 Bcc 1.6379 -118.518 -42.290 -39.534 -0.1427 -0.6044 0.7838 Baa -1.5283 110.586 39.460 36.888 0.9896 -0.1073 0.0960 20 O(17) Bbb -1.4837 107.363 38.310 35.812 0.0245 0.7828 0.6218 Bcc 3.0120 -217.949 -77.770 -72.700 -0.1419 -0.6130 0.7773 --------------------------------------------------------------------------------- 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 --- -12.5255 -3.2820 -0.0011 -0.0011 0.0007 3.9302 Low frequencies --- 32.5943 73.2721 89.3241 Diagonal vibrational polarizability: 22.8860534 43.4368777 58.2978012 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 -- 32.5834 73.2628 89.3233 Red. masses -- 4.6870 4.4092 7.7803 Frc consts -- 0.0029 0.0139 0.0366 IR Inten -- 1.8334 2.9022 0.1622 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 -0.27 -0.21 0.01 -0.01 0.08 0.01 -0.09 2 6 -0.11 -0.02 -0.14 -0.14 -0.02 -0.02 0.04 0.03 -0.10 3 1 -0.10 -0.18 -0.09 -0.07 -0.08 -0.05 0.10 0.02 -0.13 4 1 -0.09 0.02 -0.13 -0.19 -0.07 -0.06 -0.02 0.07 -0.15 5 6 -0.01 0.11 -0.04 -0.08 0.06 0.05 0.00 0.01 0.00 6 1 -0.02 0.26 -0.09 -0.17 0.09 0.09 -0.04 0.02 0.02 7 6 -0.01 0.09 -0.04 0.00 0.14 0.11 0.05 -0.05 0.05 8 1 -0.02 0.11 -0.05 0.02 0.26 0.00 0.07 -0.06 0.04 9 1 0.01 0.09 -0.02 0.09 0.18 0.23 0.08 -0.06 0.04 10 6 -0.02 0.04 -0.06 -0.05 0.02 0.09 0.03 -0.06 0.11 11 1 0.01 0.16 -0.04 -0.10 -0.08 0.06 0.14 0.10 0.18 12 6 -0.06 -0.05 -0.25 -0.15 0.04 0.15 0.00 -0.16 -0.11 13 1 -0.10 -0.18 -0.26 -0.02 0.15 0.21 -0.19 -0.35 -0.19 14 1 -0.04 0.05 -0.36 -0.32 0.09 0.25 0.17 -0.11 -0.32 15 1 -0.07 -0.07 -0.26 -0.18 -0.08 0.03 0.01 -0.11 0.02 16 8 0.11 0.12 0.10 -0.03 0.02 -0.01 -0.06 0.04 0.02 17 8 0.19 -0.09 0.16 0.20 -0.08 -0.12 -0.06 0.05 0.01 18 1 0.17 -0.16 0.15 0.14 -0.21 -0.24 -0.07 0.10 -0.02 19 8 -0.05 -0.08 0.10 0.11 -0.04 0.02 -0.06 -0.22 0.35 20 8 -0.06 -0.10 0.12 0.11 -0.09 -0.20 0.07 0.34 -0.30 4 5 6 A A A Frequencies -- 141.3323 189.7897 228.7798 Red. masses -- 4.2200 3.5098 1.1067 Frc consts -- 0.0497 0.0745 0.0341 IR Inten -- 2.1447 4.9138 5.8182 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.08 0.02 -0.12 -0.05 0.03 0.05 0.08 0.41 2 6 0.15 0.15 0.14 -0.02 -0.09 0.06 0.04 0.02 -0.03 3 1 -0.04 0.19 0.25 -0.11 -0.12 0.13 0.33 0.27 -0.29 4 1 0.31 0.29 0.26 0.08 -0.16 0.15 -0.23 -0.26 -0.23 5 6 0.06 0.02 0.00 0.09 0.00 -0.08 0.01 -0.01 0.01 6 1 0.17 -0.07 -0.04 0.13 0.02 -0.12 0.00 -0.01 0.02 7 6 -0.05 -0.08 -0.06 0.05 0.06 -0.11 0.00 -0.01 0.01 8 1 -0.11 -0.12 0.01 0.05 0.11 -0.15 -0.02 0.00 0.02 9 1 -0.04 -0.12 -0.14 0.13 0.07 -0.05 -0.01 0.00 0.02 10 6 -0.07 -0.08 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 -0.01 11 1 -0.02 -0.12 0.01 0.08 -0.11 0.07 -0.01 0.00 -0.02 12 6 -0.09 -0.05 0.05 -0.18 0.01 0.09 -0.01 -0.01 -0.02 13 1 -0.17 -0.01 0.01 0.00 0.18 0.18 0.28 0.06 0.12 14 1 -0.01 -0.10 0.04 -0.45 0.08 0.26 -0.30 0.07 0.15 15 1 -0.09 -0.02 0.16 -0.24 -0.19 -0.05 -0.03 -0.16 -0.30 16 8 -0.02 0.06 0.02 0.25 -0.07 -0.10 0.00 0.00 0.02 17 8 0.26 -0.09 -0.10 -0.05 0.09 0.02 0.02 -0.02 0.02 18 1 0.18 -0.15 -0.30 0.05 -0.07 0.37 -0.01 0.18 -0.12 19 8 -0.15 -0.02 -0.03 -0.06 -0.04 0.05 -0.02 0.00 -0.01 20 8 -0.13 0.09 0.00 -0.04 0.07 0.00 -0.02 0.03 0.01 7 8 9 A A A Frequencies -- 235.0429 259.5635 271.8975 Red. masses -- 1.0949 1.6769 1.7185 Frc consts -- 0.0356 0.0666 0.0749 IR Inten -- 1.9861 76.4634 28.6470 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.06 -0.34 -0.07 0.04 0.15 -0.22 -0.03 -0.07 2 6 0.00 0.01 -0.01 -0.04 0.00 -0.01 -0.09 -0.08 0.02 3 1 -0.20 -0.17 0.17 0.10 0.04 -0.10 -0.11 -0.19 0.06 4 1 0.18 0.27 0.12 -0.15 -0.13 -0.10 -0.05 -0.11 0.06 5 6 -0.01 0.00 0.00 -0.01 0.03 0.04 0.02 0.04 0.03 6 1 -0.01 -0.01 0.01 -0.02 0.06 0.03 0.01 0.10 0.01 7 6 0.00 -0.02 0.01 -0.03 -0.03 0.04 -0.01 -0.02 0.02 8 1 0.01 -0.03 0.02 -0.06 -0.03 0.06 -0.06 -0.01 0.05 9 1 -0.01 -0.02 0.00 0.00 -0.05 0.00 0.03 -0.04 -0.01 10 6 0.01 0.00 0.00 -0.03 -0.05 0.01 -0.02 -0.05 0.01 11 1 -0.01 0.04 -0.01 -0.06 -0.03 -0.01 -0.05 -0.05 -0.01 12 6 0.05 -0.01 -0.03 0.09 -0.05 0.01 0.09 -0.05 0.02 13 1 0.46 0.07 0.18 0.14 -0.08 0.04 0.13 -0.08 0.05 14 1 -0.34 0.09 0.21 0.12 -0.10 0.04 0.12 -0.11 0.05 15 1 0.03 -0.19 -0.43 0.13 0.04 -0.04 0.12 0.04 -0.02 16 8 -0.04 0.01 0.00 0.03 0.02 0.01 0.05 0.02 0.01 17 8 -0.01 0.00 -0.02 0.04 0.13 -0.08 0.06 0.11 -0.03 18 1 -0.01 -0.10 0.01 0.11 -0.75 0.43 0.00 0.74 -0.43 19 8 0.00 -0.01 0.02 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 20 8 0.01 0.01 0.01 -0.04 -0.01 -0.01 -0.04 0.00 -0.01 10 11 12 A A A Frequencies -- 309.5898 353.7718 355.5660 Red. masses -- 3.4230 2.6944 2.8371 Frc consts -- 0.1933 0.1987 0.2113 IR Inten -- 5.8921 6.0327 0.6174 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.15 -0.31 -0.31 0.09 0.32 -0.07 0.10 0.09 2 6 0.07 -0.12 -0.09 -0.14 -0.02 0.12 -0.07 0.09 0.04 3 1 0.13 -0.36 -0.06 -0.18 0.09 0.11 -0.14 0.17 0.06 4 1 0.01 0.07 -0.15 -0.07 -0.34 0.20 -0.01 0.04 0.10 5 6 0.05 -0.06 0.14 -0.02 0.03 -0.08 -0.05 0.06 -0.05 6 1 -0.01 -0.03 0.17 0.04 0.05 -0.13 -0.09 0.02 -0.01 7 6 0.05 0.01 0.12 0.00 -0.12 -0.09 0.08 0.13 0.03 8 1 -0.01 0.15 0.06 0.06 -0.35 0.06 0.05 0.47 -0.23 9 1 0.07 0.07 0.25 -0.12 -0.20 -0.31 0.37 0.23 0.35 10 6 0.02 -0.05 -0.03 0.08 -0.02 -0.01 0.00 -0.14 0.00 11 1 -0.03 -0.12 -0.07 0.09 -0.05 0.00 -0.06 -0.20 -0.04 12 6 -0.19 -0.07 -0.07 -0.07 -0.04 -0.04 0.07 -0.15 0.02 13 1 -0.33 -0.08 -0.15 -0.08 -0.01 -0.04 0.09 -0.20 0.03 14 1 -0.21 0.07 -0.21 -0.18 0.08 -0.07 0.12 -0.19 0.02 15 1 -0.26 -0.25 0.04 -0.13 -0.22 -0.04 0.10 -0.07 -0.01 16 8 -0.05 -0.03 0.09 -0.08 0.10 0.02 -0.01 0.03 -0.06 17 8 0.02 0.10 -0.04 0.02 0.02 -0.02 -0.06 -0.11 0.05 18 1 0.01 -0.05 -0.02 0.00 -0.12 -0.02 -0.04 -0.03 0.06 19 8 0.03 0.06 -0.15 0.10 0.00 -0.01 0.01 -0.03 -0.12 20 8 0.02 0.13 0.08 0.12 0.07 0.07 0.02 0.10 0.07 13 14 15 A A A Frequencies -- 432.9401 501.9450 594.8016 Red. masses -- 3.0119 3.5872 2.7558 Frc consts -- 0.3326 0.5325 0.5744 IR Inten -- 7.3127 10.0294 2.8725 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.05 -0.06 0.11 0.02 -0.10 -0.33 0.10 -0.09 2 6 -0.03 0.12 -0.03 -0.05 0.10 -0.04 0.03 -0.03 0.03 3 1 -0.04 0.18 -0.04 0.00 0.10 -0.07 0.19 -0.38 0.04 4 1 -0.05 0.28 -0.05 -0.12 0.29 -0.11 -0.06 -0.22 -0.03 5 6 -0.07 0.06 0.02 -0.08 0.03 0.09 0.14 0.17 0.11 6 1 -0.12 0.07 0.04 -0.12 0.05 0.10 0.02 -0.01 0.25 7 6 -0.07 -0.07 0.08 -0.13 0.00 0.03 0.06 0.02 0.11 8 1 -0.06 -0.33 0.28 -0.24 -0.13 0.20 -0.14 -0.26 0.46 9 1 -0.14 -0.20 -0.24 -0.26 -0.06 -0.15 -0.06 -0.15 -0.30 10 6 -0.06 0.01 0.17 -0.03 -0.03 -0.19 0.04 0.00 -0.02 11 1 -0.13 -0.03 0.12 -0.12 0.00 -0.26 0.00 0.01 -0.05 12 6 -0.05 -0.12 -0.03 -0.01 0.10 0.01 0.00 0.02 -0.01 13 1 -0.07 -0.41 -0.04 -0.02 0.40 -0.01 -0.02 0.08 -0.02 14 1 -0.05 0.08 -0.25 0.05 -0.16 0.24 -0.02 0.02 0.02 15 1 -0.06 -0.18 -0.16 0.02 0.22 0.18 -0.02 -0.01 0.03 16 8 0.16 -0.09 -0.09 0.08 -0.09 -0.01 -0.01 0.09 -0.14 17 8 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.08 -0.13 -0.01 18 1 0.03 0.16 0.04 0.02 0.09 0.01 -0.05 -0.07 0.05 19 8 0.06 0.13 -0.03 0.06 -0.21 -0.01 -0.04 -0.04 -0.03 20 8 0.04 0.00 0.00 0.12 0.10 0.11 -0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 646.6496 799.6775 840.6645 Red. masses -- 3.3338 3.2993 2.5305 Frc consts -- 0.8214 1.2431 1.0536 IR Inten -- 5.6091 1.2987 5.1755 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 0.05 0.18 -0.12 0.17 0.08 -0.04 0.00 2 6 -0.13 0.12 -0.01 0.07 -0.10 -0.02 -0.01 0.00 0.00 3 1 -0.23 0.28 0.01 -0.21 0.21 0.06 0.01 0.05 -0.02 4 1 -0.06 0.18 0.05 0.33 -0.21 0.20 -0.03 0.08 -0.02 5 6 -0.08 -0.01 0.02 -0.05 -0.08 -0.13 0.00 0.01 0.00 6 1 -0.23 0.10 0.08 -0.16 0.05 -0.10 -0.02 0.02 0.01 7 6 0.19 -0.09 0.11 0.01 -0.10 0.22 0.10 0.14 -0.09 8 1 0.25 -0.11 0.08 0.18 -0.06 0.08 0.24 -0.29 0.15 9 1 0.15 -0.09 0.09 0.03 -0.07 0.30 -0.10 0.00 -0.47 10 6 0.25 0.00 -0.04 -0.08 0.03 0.10 0.01 0.08 0.13 11 1 0.27 0.08 -0.04 -0.36 0.00 -0.08 -0.03 -0.25 0.12 12 6 0.02 0.06 -0.02 -0.02 0.15 -0.04 -0.02 0.05 0.04 13 1 -0.17 0.32 -0.12 0.01 0.00 -0.02 0.11 -0.40 0.11 14 1 -0.15 0.20 -0.03 0.03 0.20 -0.14 0.12 0.17 -0.21 15 1 -0.14 -0.28 0.20 0.02 0.22 -0.14 0.08 0.21 -0.26 16 8 0.03 -0.07 0.03 0.03 0.12 -0.10 -0.04 -0.08 0.09 17 8 0.01 0.02 0.00 0.03 0.02 0.04 0.00 0.01 -0.01 18 1 0.02 0.04 0.01 0.04 0.04 0.06 -0.03 -0.04 -0.06 19 8 -0.09 -0.03 -0.04 -0.01 -0.11 -0.08 -0.03 -0.14 -0.11 20 8 -0.12 -0.04 -0.05 0.00 0.03 0.02 -0.01 0.03 0.02 19 20 21 A A A Frequencies -- 885.6035 919.7563 954.1794 Red. masses -- 2.2946 1.9392 2.5129 Frc consts -- 1.0603 0.9665 1.3480 IR Inten -- 5.5115 2.2125 17.3168 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.29 0.11 0.00 0.04 0.17 -0.01 0.03 0.09 2 6 0.03 -0.13 0.02 0.02 -0.01 -0.07 0.06 -0.03 -0.05 3 1 -0.02 0.16 -0.03 -0.31 0.26 0.05 -0.12 0.07 0.04 4 1 0.08 0.12 0.04 0.34 -0.22 0.21 0.25 -0.20 0.12 5 6 -0.11 -0.05 0.00 0.05 0.05 -0.06 0.02 0.07 -0.06 6 1 -0.29 -0.02 0.11 -0.16 0.27 -0.01 0.08 0.29 -0.18 7 6 -0.01 0.15 0.00 0.10 0.04 0.07 -0.17 0.04 0.03 8 1 -0.03 -0.17 0.25 0.03 -0.13 0.25 -0.22 0.14 -0.01 9 1 -0.30 0.05 -0.31 0.02 -0.06 -0.18 -0.24 0.12 0.16 10 6 0.08 0.06 -0.05 -0.08 -0.02 -0.07 0.10 0.08 0.04 11 1 0.12 0.11 -0.03 -0.09 0.07 -0.07 -0.01 0.16 -0.03 12 6 0.01 -0.14 0.03 -0.06 -0.05 -0.04 0.09 -0.05 0.06 13 1 -0.01 0.05 0.02 0.10 0.13 0.03 -0.17 -0.01 -0.07 14 1 -0.02 -0.22 0.16 0.06 -0.37 0.22 -0.12 0.26 -0.10 15 1 -0.02 -0.20 0.18 0.05 0.25 0.00 -0.09 -0.49 0.21 16 8 -0.02 0.07 -0.09 0.00 -0.06 0.11 0.06 0.01 0.12 17 8 0.05 0.03 0.06 -0.04 -0.02 -0.05 -0.07 -0.06 -0.11 18 1 0.03 0.00 0.03 -0.03 -0.02 -0.04 -0.03 0.03 -0.02 19 8 -0.01 0.01 0.00 0.02 0.07 0.04 -0.02 -0.06 -0.04 20 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.6641 1019.0649 1067.1673 Red. masses -- 2.5492 1.8591 1.6976 Frc consts -- 1.4651 1.1375 1.1391 IR Inten -- 0.6055 8.7244 7.4180 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.36 0.06 -0.09 0.05 -0.13 0.13 -0.10 -0.04 2 6 -0.03 -0.12 0.07 -0.03 0.05 0.05 0.03 -0.04 0.06 3 1 0.13 0.13 -0.10 0.17 -0.16 -0.02 0.22 -0.12 -0.03 4 1 -0.15 0.36 -0.07 -0.24 0.13 -0.14 -0.09 0.07 -0.06 5 6 -0.07 0.05 0.07 0.00 -0.09 -0.02 -0.04 0.12 -0.05 6 1 -0.10 0.25 0.02 0.25 -0.15 -0.15 0.06 0.10 -0.12 7 6 0.04 -0.04 -0.05 0.03 -0.02 0.04 0.01 0.01 -0.01 8 1 -0.04 0.04 -0.05 0.42 -0.17 -0.11 0.19 -0.06 -0.09 9 1 0.29 -0.09 -0.07 -0.18 0.06 0.12 0.36 -0.12 -0.16 10 6 -0.02 -0.10 -0.01 0.00 0.12 0.03 -0.06 -0.01 0.09 11 1 0.07 -0.17 0.05 -0.12 0.27 -0.05 -0.31 0.29 -0.07 12 6 0.00 0.08 -0.02 -0.05 -0.09 -0.03 0.06 -0.01 -0.07 13 1 0.01 0.00 -0.02 0.10 0.12 0.05 -0.12 0.43 -0.17 14 1 0.02 0.12 -0.09 0.03 -0.40 0.25 -0.15 -0.03 0.15 15 1 0.01 0.10 -0.11 0.03 0.16 0.11 -0.05 -0.20 0.27 16 8 0.09 0.13 0.08 0.07 0.09 0.05 -0.04 -0.08 0.00 17 8 -0.09 -0.08 -0.12 -0.04 -0.04 -0.07 0.02 0.02 0.03 18 1 -0.02 0.06 0.03 0.01 0.06 0.04 -0.03 -0.05 -0.07 19 8 0.01 0.03 0.03 -0.01 -0.02 -0.04 0.00 -0.01 -0.02 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1127.8720 1144.9577 1166.5922 Red. masses -- 1.9921 2.1600 2.1890 Frc consts -- 1.4931 1.6683 1.7553 IR Inten -- 19.7130 21.2249 15.0321 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.04 0.34 -0.23 0.12 -0.12 0.09 0.05 2 6 0.09 -0.03 0.01 -0.14 -0.06 -0.02 -0.01 0.03 -0.06 3 1 0.08 -0.14 0.05 -0.19 0.46 -0.15 -0.21 0.11 0.03 4 1 0.14 -0.18 0.06 -0.06 0.39 0.01 0.10 -0.09 0.05 5 6 -0.10 0.13 0.05 0.22 0.05 0.03 0.03 -0.12 0.06 6 1 -0.21 0.28 0.06 0.31 0.13 -0.06 -0.08 -0.23 0.18 7 6 -0.05 -0.09 -0.05 -0.03 -0.06 0.00 -0.04 0.07 -0.07 8 1 0.00 0.12 -0.24 -0.20 0.12 -0.01 -0.29 0.04 0.13 9 1 0.01 0.03 0.22 0.00 0.03 0.20 -0.02 0.03 -0.11 10 6 0.11 0.06 0.06 0.02 0.08 0.04 0.00 -0.10 0.19 11 1 0.38 0.01 0.23 0.03 0.16 0.05 0.24 -0.05 0.35 12 6 -0.10 -0.02 -0.05 -0.03 -0.03 -0.01 0.03 0.03 -0.14 13 1 0.21 0.01 0.11 0.06 -0.01 0.04 0.02 0.52 -0.15 14 1 0.12 -0.34 0.14 0.02 -0.14 0.08 -0.11 -0.11 0.17 15 1 0.07 0.40 -0.08 0.02 0.10 0.01 0.01 0.08 0.21 16 8 0.00 -0.04 -0.02 -0.06 -0.02 -0.05 0.02 0.05 0.01 17 8 0.01 0.00 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.02 18 1 -0.01 0.00 -0.02 -0.01 -0.06 0.00 0.03 0.04 0.06 19 8 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 -0.01 -0.01 -0.04 20 8 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1186.6359 1271.7805 1289.2684 Red. masses -- 2.1519 2.2711 2.2271 Frc consts -- 1.7852 2.1643 2.1811 IR Inten -- 8.6311 11.8088 7.7968 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.07 0.15 0.02 0.00 0.12 -0.01 0.00 -0.08 2 6 0.01 0.00 -0.08 0.00 -0.02 -0.04 0.00 0.01 0.02 3 1 -0.26 0.13 0.05 -0.10 0.07 0.00 0.04 -0.03 0.00 4 1 0.22 -0.14 0.12 0.12 0.01 0.06 -0.07 -0.02 -0.04 5 6 0.00 -0.02 0.19 0.00 0.04 0.10 0.00 -0.03 -0.06 6 1 -0.29 0.00 0.38 0.26 0.20 -0.12 -0.22 -0.20 0.14 7 6 0.05 -0.07 -0.13 -0.03 0.02 -0.01 0.02 -0.04 -0.02 8 1 0.23 -0.01 -0.29 0.59 -0.21 -0.25 -0.55 0.22 0.17 9 1 0.30 -0.07 -0.03 -0.40 0.14 0.12 0.40 -0.15 -0.11 10 6 -0.10 0.12 -0.02 -0.03 -0.05 0.00 0.00 0.07 0.01 11 1 -0.25 0.27 -0.12 0.06 -0.26 0.06 0.05 0.44 0.03 12 6 0.03 -0.04 0.04 0.03 0.01 -0.03 -0.03 -0.01 0.02 13 1 -0.09 -0.10 -0.01 -0.05 0.11 -0.07 0.04 -0.13 0.06 14 1 -0.06 0.06 0.01 -0.05 0.02 0.03 0.04 -0.05 0.01 15 1 -0.04 -0.21 0.09 0.00 -0.06 0.03 -0.01 0.03 -0.02 16 8 0.02 0.04 -0.02 -0.01 -0.01 -0.04 0.01 0.01 0.03 17 8 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 18 1 0.03 0.05 0.07 0.01 0.02 0.04 -0.01 -0.01 -0.03 19 8 -0.02 -0.02 -0.01 0.18 -0.02 0.02 0.19 -0.06 -0.01 20 8 0.04 0.00 0.01 -0.18 0.03 -0.01 -0.17 0.04 0.00 31 32 33 A A A Frequencies -- 1331.3822 1355.9479 1380.0332 Red. masses -- 1.3070 1.2701 1.3244 Frc consts -- 1.3650 1.3759 1.4860 IR Inten -- 2.2758 26.7142 13.3808 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.02 0.13 0.00 0.00 0.00 -0.20 0.10 -0.03 2 6 -0.01 -0.01 -0.07 0.00 0.00 0.00 0.04 0.00 0.01 3 1 -0.13 0.03 0.00 0.01 -0.02 0.01 -0.09 0.07 0.06 4 1 0.17 -0.10 0.09 0.00 -0.01 0.00 -0.12 0.08 -0.11 5 6 -0.07 0.03 0.05 -0.02 -0.01 0.01 0.01 -0.08 0.04 6 1 0.57 -0.48 -0.17 0.14 0.13 -0.15 0.02 0.54 -0.20 7 6 -0.06 0.04 0.04 0.03 0.01 0.03 -0.02 0.04 -0.02 8 1 0.09 -0.03 -0.01 0.09 -0.08 0.06 -0.02 -0.01 0.01 9 1 0.41 -0.16 -0.21 -0.02 0.00 0.01 0.10 -0.03 -0.12 10 6 0.07 -0.02 -0.01 -0.11 -0.04 -0.04 0.07 -0.07 0.03 11 1 -0.02 0.14 -0.07 0.62 0.55 0.40 -0.23 0.35 -0.18 12 6 -0.04 0.01 0.01 0.02 0.01 0.04 -0.04 0.01 0.02 13 1 0.08 -0.07 0.07 -0.14 -0.07 -0.04 0.08 0.04 0.07 14 1 0.08 -0.04 -0.03 -0.05 0.11 -0.01 0.11 0.03 -0.13 15 1 -0.01 0.06 -0.05 0.02 -0.03 -0.11 0.00 0.08 -0.09 16 8 0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 18 1 0.01 0.02 0.01 0.00 0.00 0.00 0.20 0.24 0.39 19 8 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1389.3825 1399.5347 1414.3808 Red. masses -- 1.3238 1.1784 1.4462 Frc consts -- 1.5056 1.3599 1.7045 IR Inten -- 5.5161 49.5017 6.4222 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.03 0.01 -0.14 0.07 -0.01 0.08 -0.01 0.11 2 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 3 1 0.05 0.00 -0.04 -0.12 0.07 0.07 -0.03 -0.11 0.03 4 1 0.05 0.02 0.05 -0.09 0.04 -0.10 0.06 -0.05 0.03 5 6 0.05 0.04 -0.02 -0.02 -0.06 0.05 -0.08 0.02 0.04 6 1 -0.26 -0.24 0.29 0.12 0.35 -0.19 0.32 -0.03 -0.21 7 6 -0.03 0.01 -0.02 0.00 0.01 -0.01 0.13 -0.04 -0.04 8 1 0.22 -0.06 -0.14 -0.07 -0.03 0.07 -0.37 0.14 0.15 9 1 -0.27 0.10 0.06 0.13 -0.02 -0.02 -0.31 0.11 0.11 10 6 0.05 -0.12 0.02 0.01 0.00 0.01 -0.02 0.02 0.02 11 1 -0.17 0.53 -0.14 -0.06 -0.01 -0.04 -0.17 0.03 -0.08 12 6 -0.03 -0.01 0.04 -0.01 0.01 -0.01 0.01 -0.09 0.03 13 1 0.00 0.12 0.05 0.04 -0.04 0.02 -0.06 0.35 -0.02 14 1 0.07 0.13 -0.19 0.02 -0.03 0.01 -0.16 0.29 -0.23 15 1 0.06 0.18 -0.18 -0.02 -0.03 0.04 0.17 0.34 -0.06 16 8 0.03 0.01 0.02 0.04 0.02 -0.02 0.00 0.00 -0.01 17 8 -0.01 0.01 0.01 -0.03 0.02 0.04 0.00 0.00 0.00 18 1 -0.14 -0.17 -0.27 -0.34 -0.42 -0.64 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1415.8557 1428.0990 1473.3291 Red. masses -- 1.3296 1.3856 1.0816 Frc consts -- 1.5704 1.6649 1.3833 IR Inten -- 23.5545 11.1238 6.2556 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.16 0.06 0.02 0.00 0.09 0.03 0.00 0.06 2 6 -0.10 0.11 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 3 1 0.24 -0.48 -0.04 -0.01 -0.06 0.01 -0.08 -0.05 0.06 4 1 0.17 -0.40 0.23 0.05 0.02 0.02 -0.06 0.01 -0.06 5 6 0.04 -0.06 0.02 -0.05 0.04 0.01 0.01 0.00 0.01 6 1 -0.03 0.31 -0.08 0.15 -0.09 -0.07 0.01 0.03 -0.01 7 6 -0.02 0.02 0.00 0.09 -0.02 -0.06 0.03 -0.02 0.07 8 1 -0.01 0.00 0.01 -0.22 0.00 0.14 0.01 0.55 -0.40 9 1 0.08 -0.02 -0.05 -0.35 0.18 0.20 -0.33 -0.22 -0.54 10 6 0.01 -0.01 0.01 0.00 -0.06 0.04 0.00 -0.01 0.01 11 1 -0.05 0.03 -0.03 -0.19 0.26 -0.09 0.00 0.05 0.01 12 6 -0.01 0.01 0.00 0.00 0.11 -0.03 0.00 0.01 -0.02 13 1 0.04 -0.02 0.02 0.02 -0.40 0.00 0.01 -0.14 0.00 14 1 0.04 -0.03 0.00 0.16 -0.31 0.29 -0.10 0.01 0.09 15 1 -0.02 -0.04 0.02 -0.18 -0.37 0.04 0.00 0.04 0.11 16 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.04 0.02 0.02 0.03 -0.02 -0.02 -0.03 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.5154 1497.7401 1501.6211 Red. masses -- 1.0646 1.0500 1.0468 Frc consts -- 1.3935 1.3877 1.3907 IR Inten -- 4.7877 6.2583 11.4311 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.05 -0.10 0.15 0.67 -0.08 0.03 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.01 -0.01 0.00 3 1 0.02 -0.02 -0.01 0.02 -0.45 0.09 0.12 0.01 -0.08 4 1 0.02 0.06 0.01 0.08 0.52 0.00 0.10 0.08 0.09 5 6 0.00 0.01 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 6 1 0.01 -0.03 0.00 -0.08 0.03 0.01 -0.02 0.01 0.00 7 6 0.02 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 8 1 0.00 0.06 -0.04 0.00 -0.03 0.03 0.02 -0.10 0.06 9 1 -0.08 -0.01 -0.04 0.08 -0.01 0.01 0.02 0.04 0.08 10 6 -0.05 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 11 1 0.08 -0.03 0.08 0.02 -0.03 0.01 0.01 0.10 -0.02 12 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 13 1 0.49 0.31 0.24 -0.06 0.01 -0.03 0.35 -0.34 0.16 14 1 0.44 0.01 -0.43 -0.01 -0.02 0.03 -0.34 0.27 -0.03 15 1 -0.17 -0.35 0.20 0.01 0.01 -0.06 0.02 0.24 0.63 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1509.7109 3055.3374 3069.2334 Red. masses -- 1.0554 1.0355 1.0435 Frc consts -- 1.4173 5.6953 5.7919 IR Inten -- 2.3283 13.4545 15.6488 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 0.09 -0.13 -0.22 -0.48 0.07 0.00 -0.01 0.00 2 6 -0.04 -0.03 0.01 -0.04 0.03 -0.01 0.00 0.00 0.00 3 1 0.50 0.17 -0.38 0.30 0.16 0.50 0.02 0.01 0.04 4 1 0.43 0.20 0.37 0.36 -0.03 -0.45 0.02 0.00 -0.03 5 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.03 0.08 -0.06 0.00 0.00 0.01 -0.05 -0.03 -0.07 7 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 -0.03 8 1 -0.05 0.11 -0.04 -0.03 -0.03 -0.03 0.14 0.17 0.20 9 1 -0.02 -0.05 -0.11 0.02 0.08 -0.04 -0.07 -0.37 0.16 10 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.07 0.00 -0.12 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 13 1 -0.09 0.05 -0.04 0.00 0.00 0.00 -0.20 0.02 0.40 14 1 0.05 -0.06 0.03 0.00 0.00 0.00 -0.27 -0.33 -0.31 15 1 0.00 -0.04 -0.13 0.00 0.00 0.00 0.45 -0.16 0.05 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3070.1194 3079.1313 3088.1300 Red. masses -- 1.0574 1.0851 1.0837 Frc consts -- 5.8720 6.0617 6.0888 IR Inten -- 0.6304 4.0558 20.7751 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.00 -0.03 -0.06 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 1 -0.04 -0.02 -0.06 -0.05 -0.03 -0.09 0.00 0.00 0.00 4 1 -0.03 0.00 0.04 0.05 0.00 -0.06 0.02 0.00 -0.02 5 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.06 0.00 0.00 -0.01 6 1 0.09 0.05 0.14 0.50 0.29 0.76 0.04 0.03 0.07 7 6 0.01 -0.03 0.05 0.00 0.02 -0.01 0.00 0.02 -0.02 8 1 -0.20 -0.24 -0.29 -0.02 -0.01 -0.02 0.09 0.10 0.12 9 1 0.11 0.56 -0.25 -0.03 -0.18 0.08 -0.05 -0.30 0.13 10 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.04 0.00 -0.06 11 1 -0.17 0.01 0.27 0.08 0.00 -0.13 -0.49 0.02 0.77 12 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.11 0.01 0.23 0.00 0.00 0.01 0.06 -0.01 -0.12 14 1 -0.18 -0.22 -0.20 0.01 0.01 0.01 -0.01 0.00 0.00 15 1 0.31 -0.11 0.03 -0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.3027 3135.4101 3137.6065 Red. masses -- 1.1003 1.1027 1.1020 Frc consts -- 6.3156 6.3871 6.3921 IR Inten -- 3.5165 18.5155 18.7883 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.13 0.02 0.09 0.21 -0.05 0.31 0.72 -0.11 2 6 0.01 0.01 0.01 -0.01 -0.04 -0.08 -0.06 -0.06 0.03 3 1 -0.06 -0.03 -0.10 0.39 0.19 0.62 0.06 0.03 0.13 4 1 -0.01 0.00 0.01 -0.37 0.02 0.43 0.35 -0.04 -0.44 5 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.06 0.03 0.09 0.09 0.05 0.13 0.03 0.01 0.04 7 6 -0.04 -0.07 -0.03 0.00 -0.01 0.00 -0.01 -0.01 0.00 8 1 0.39 0.45 0.57 0.04 0.05 0.06 0.05 0.05 0.07 9 1 0.08 0.46 -0.22 0.01 0.05 -0.02 0.02 0.09 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.02 0.00 0.00 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 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.9871 3162.2007 3839.0414 Red. masses -- 1.1020 1.1035 1.0685 Frc consts -- 6.4342 6.5015 9.2781 IR Inten -- 11.7457 9.7901 41.3975 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.00 0.00 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 0.02 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.02 0.00 0.03 -0.06 0.00 0.10 0.00 0.00 0.00 12 6 -0.07 -0.02 -0.06 0.07 -0.02 -0.06 0.00 0.00 0.00 13 1 -0.14 0.01 0.25 -0.35 0.02 0.72 0.00 0.00 0.00 14 1 0.39 0.48 0.43 0.08 0.08 0.06 0.00 0.00 0.00 15 1 0.54 -0.20 0.05 -0.53 0.19 -0.07 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 -0.06 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.13 -0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 636.053021920.044482272.44124 X 0.99891 -0.04658 -0.00340 Y 0.04656 0.99889 -0.00776 Z 0.00376 0.00759 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13617 0.04511 0.03811 Rotational constants (GHZ): 2.83741 0.93995 0.79419 Zero-point vibrational energy 435863.9 (Joules/Mol) 104.17397 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.88 105.41 128.52 203.35 273.06 (Kelvin) 329.16 338.17 373.45 391.20 445.43 509.00 511.58 622.90 722.19 855.79 930.38 1150.56 1209.53 1274.18 1323.32 1372.85 1421.03 1466.21 1535.41 1622.75 1647.34 1678.46 1707.30 1829.81 1854.97 1915.56 1950.90 1985.56 1999.01 2013.62 2034.98 2037.10 2054.71 2119.79 2144.52 2154.91 2160.50 2172.13 4395.94 4415.94 4417.21 4430.18 4443.12 4490.85 4511.15 4514.31 4529.25 4549.70 5523.52 Zero-point correction= 0.166012 (Hartree/Particle) Thermal correction to Energy= 0.176960 Thermal correction to Enthalpy= 0.177904 Thermal correction to Gibbs Free Energy= 0.128353 Sum of electronic and zero-point Energies= -497.698397 Sum of electronic and thermal Energies= -497.687449 Sum of electronic and thermal Enthalpies= -497.686505 Sum of electronic and thermal Free Energies= -497.736056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.044 38.340 104.289 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.408 Vibrational 109.266 32.379 32.889 Vibration 1 0.594 1.983 5.666 Vibration 2 0.599 1.967 4.064 Vibration 3 0.602 1.957 3.675 Vibration 4 0.615 1.912 2.786 Vibration 5 0.633 1.854 2.230 Vibration 6 0.651 1.797 1.889 Vibration 7 0.655 1.787 1.840 Vibration 8 0.668 1.747 1.665 Vibration 9 0.675 1.725 1.584 Vibration 10 0.699 1.655 1.365 Vibration 11 0.730 1.568 1.149 Vibration 12 0.731 1.564 1.141 Vibration 13 0.794 1.398 0.849 Vibration 14 0.857 1.246 0.653 Vibration 15 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.915848D-59 -59.038177 -135.940425 Total V=0 0.209791D+18 17.321786 39.884887 Vib (Bot) 0.124459D-72 -72.904975 -167.869908 Vib (Bot) 1 0.635328D+01 0.802998 1.848972 Vib (Bot) 2 0.281384D+01 0.449299 1.034549 Vib (Bot) 3 0.230208D+01 0.362120 0.833812 Vib (Bot) 4 0.143819D+01 0.157816 0.363384 Vib (Bot) 5 0.105462D+01 0.023095 0.053179 Vib (Bot) 6 0.861367D+00 -0.064812 -0.149235 Vib (Bot) 7 0.836102D+00 -0.077741 -0.179004 Vib (Bot) 8 0.748462D+00 -0.125830 -0.289735 Vib (Bot) 9 0.710099D+00 -0.148681 -0.342351 Vib (Bot) 10 0.610931D+00 -0.214008 -0.492772 Vib (Bot) 11 0.520240D+00 -0.283796 -0.653465 Vib (Bot) 12 0.517005D+00 -0.286505 -0.659702 Vib (Bot) 13 0.401530D+00 -0.396282 -0.912473 Vib (Bot) 14 0.326867D+00 -0.485629 -1.118202 Vib (Bot) 15 0.252383D+00 -0.597941 -1.376809 Vib (V=0) 0.285094D+04 3.454988 7.955404 Vib (V=0) 1 0.687293D+01 0.837142 1.927590 Vib (V=0) 2 0.335792D+01 0.526070 1.211321 Vib (V=0) 3 0.285575D+01 0.455720 1.049335 Vib (V=0) 4 0.202262D+01 0.305915 0.704396 Vib (V=0) 5 0.166714D+01 0.221973 0.511111 Vib (V=0) 6 0.149597D+01 0.174922 0.402774 Vib (V=0) 7 0.147420D+01 0.168557 0.388116 Vib (V=0) 8 0.140011D+01 0.146162 0.336550 Vib (V=0) 9 0.136847D+01 0.136235 0.313693 Vib (V=0) 10 0.128945D+01 0.110406 0.254218 Vib (V=0) 11 0.122156D+01 0.086915 0.200129 Vib (V=0) 12 0.121923D+01 0.086086 0.198221 Vib (V=0) 13 0.114127D+01 0.057388 0.132141 Vib (V=0) 14 0.109736D+01 0.040350 0.092910 Vib (V=0) 15 0.106009D+01 0.025341 0.058351 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.596342D+06 5.775495 13.298569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002461 -0.000002830 0.000001427 2 6 -0.000004767 0.000001242 0.000002461 3 1 0.000001944 -0.000000194 0.000004847 4 1 0.000003349 -0.000001163 -0.000003329 5 6 -0.000000926 -0.000000955 -0.000004826 6 1 -0.000001184 -0.000003121 -0.000003376 7 6 -0.000003335 0.000000170 -0.000008077 8 1 0.000001552 0.000004106 0.000005899 9 1 -0.000002167 -0.000003709 0.000002809 10 6 0.000014654 0.000009450 0.000007079 11 1 -0.000002710 0.000002616 0.000003166 12 6 0.000004684 -0.000010045 -0.000002914 13 1 0.000002497 0.000001332 -0.000004035 14 1 -0.000000068 0.000005710 0.000003159 15 1 -0.000005879 0.000002866 -0.000001280 16 8 -0.000004937 -0.000002141 0.000003564 17 8 -0.000009481 0.000001782 0.000006065 18 1 0.000015858 -0.000000224 -0.000000837 19 8 -0.000020660 -0.000003052 -0.000010915 20 8 0.000014037 -0.000001841 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020660 RMS 0.000005920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015002 RMS 0.000003501 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 --- 0.00148 0.00215 0.00254 0.00322 0.00393 Eigenvalues --- 0.00771 0.01389 0.03350 0.03561 0.03796 Eigenvalues --- 0.04026 0.04317 0.04495 0.04505 0.04580 Eigenvalues --- 0.05383 0.05709 0.06703 0.07097 0.07814 Eigenvalues --- 0.10749 0.12313 0.12537 0.13163 0.13347 Eigenvalues --- 0.14329 0.14859 0.17718 0.18033 0.18622 Eigenvalues --- 0.19185 0.20382 0.23056 0.24536 0.27586 Eigenvalues --- 0.28097 0.30492 0.30899 0.32258 0.33024 Eigenvalues --- 0.33779 0.33997 0.34114 0.34213 0.34402 Eigenvalues --- 0.34443 0.34691 0.34752 0.34889 0.35113 Eigenvalues --- 0.35895 0.44681 0.52839 0.53644 Angle between quadratic step and forces= 79.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05869 0.00000 0.00000 0.00001 0.00001 2.05869 R2 2.05989 0.00000 0.00000 0.00001 0.00001 2.05990 R3 2.05914 0.00001 0.00000 0.00002 0.00002 2.05915 R4 2.87091 0.00000 0.00000 0.00000 0.00000 2.87090 R5 2.06421 0.00000 0.00000 0.00001 0.00001 2.06422 R6 2.88661 0.00000 0.00000 0.00000 0.00000 2.88662 R7 2.69909 0.00000 0.00000 0.00000 0.00000 2.69910 R8 2.06058 0.00001 0.00000 0.00002 0.00002 2.06060 R9 2.06220 0.00000 0.00000 0.00001 0.00001 2.06221 R10 2.87144 0.00000 0.00000 -0.00002 -0.00002 2.87142 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.86011 0.00000 0.00000 -0.00002 -0.00002 2.86010 R13 2.76679 0.00001 0.00000 0.00008 0.00008 2.76687 R14 2.05482 0.00000 0.00000 0.00001 0.00001 2.05483 R15 2.05875 0.00001 0.00000 0.00002 0.00002 2.05877 R16 2.05620 0.00001 0.00000 0.00002 0.00002 2.05622 R17 2.69528 0.00001 0.00000 0.00001 0.00001 2.69529 R18 1.81759 0.00002 0.00000 0.00003 0.00003 1.81762 R19 2.45529 -0.00001 0.00000 -0.00004 -0.00004 2.45525 A1 1.88632 0.00000 0.00000 0.00000 0.00000 1.88632 A2 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A3 1.92162 0.00000 0.00000 -0.00001 -0.00001 1.92161 A4 1.90271 0.00000 0.00000 0.00000 0.00000 1.90271 A5 1.93688 0.00000 0.00000 0.00001 0.00001 1.93688 A6 1.92574 0.00000 0.00000 0.00000 0.00000 1.92574 A7 1.90960 0.00000 0.00000 -0.00001 -0.00001 1.90959 A8 1.95468 0.00000 0.00000 0.00001 0.00001 1.95468 A9 1.94961 0.00000 0.00000 0.00001 0.00001 1.94962 A10 1.91742 0.00000 0.00000 0.00002 0.00002 1.91744 A11 1.75898 0.00000 0.00000 0.00002 0.00002 1.75900 A12 1.96343 0.00000 0.00000 -0.00005 -0.00005 1.96338 A13 1.89470 0.00000 0.00000 0.00000 0.00000 1.89470 A14 1.88720 0.00000 0.00000 0.00004 0.00004 1.88724 A15 2.03605 0.00000 0.00000 -0.00002 -0.00002 2.03603 A16 1.86297 0.00000 0.00000 -0.00001 -0.00001 1.86296 A17 1.89227 0.00000 0.00000 0.00000 0.00000 1.89227 A18 1.88348 0.00000 0.00000 -0.00001 -0.00001 1.88347 A19 1.90349 0.00000 0.00000 0.00003 0.00003 1.90352 A20 2.03663 0.00001 0.00000 0.00005 0.00005 2.03668 A21 1.84031 0.00000 0.00000 -0.00002 -0.00002 1.84029 A22 1.92154 0.00000 0.00000 -0.00001 -0.00001 1.92154 A23 1.83711 0.00000 0.00000 -0.00001 -0.00001 1.83710 A24 1.91299 0.00000 0.00000 -0.00005 -0.00005 1.91294 A25 1.94213 0.00000 0.00000 0.00004 0.00004 1.94217 A26 1.90980 0.00000 0.00000 0.00002 0.00002 1.90982 A27 1.91518 0.00000 0.00000 -0.00004 -0.00004 1.91515 A28 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 A29 1.91153 0.00000 0.00000 0.00000 0.00000 1.91153 A30 1.90248 0.00000 0.00000 -0.00004 -0.00004 1.90244 A31 1.90595 0.00000 0.00000 0.00001 0.00001 1.90596 A32 1.76977 0.00001 0.00000 0.00002 0.00002 1.76979 A33 1.95970 0.00000 0.00000 0.00001 0.00001 1.95971 D1 -1.00285 0.00000 0.00000 -0.00003 -0.00003 -1.00289 D2 1.12750 0.00000 0.00000 -0.00001 -0.00001 1.12750 D3 -2.93523 0.00000 0.00000 -0.00006 -0.00006 -2.93529 D4 -3.09055 0.00000 0.00000 -0.00003 -0.00003 -3.09058 D5 -0.96019 0.00000 0.00000 0.00000 0.00000 -0.96020 D6 1.26026 0.00000 0.00000 -0.00005 -0.00005 1.26020 D7 1.08168 0.00000 0.00000 -0.00004 -0.00004 1.08165 D8 -3.07114 0.00000 0.00000 -0.00001 -0.00001 -3.07115 D9 -0.85069 0.00000 0.00000 -0.00006 -0.00006 -0.85075 D10 1.31248 0.00000 0.00000 0.00021 0.00021 1.31269 D11 -0.70239 0.00000 0.00000 0.00021 0.00021 -0.70219 D12 -2.82771 0.00000 0.00000 0.00020 0.00020 -2.82752 D13 -2.84483 0.00000 0.00000 0.00022 0.00022 -2.84460 D14 1.42349 0.00000 0.00000 0.00022 0.00022 1.42370 D15 -0.70183 0.00000 0.00000 0.00021 0.00021 -0.70163 D16 -0.90053 0.00000 0.00000 0.00023 0.00023 -0.90030 D17 -2.91540 0.00000 0.00000 0.00022 0.00022 -2.91518 D18 1.24246 0.00000 0.00000 0.00021 0.00021 1.24268 D19 -1.14789 0.00000 0.00000 0.00004 0.00004 -1.14785 D20 3.10896 0.00000 0.00000 0.00003 0.00003 3.10899 D21 1.06783 0.00000 0.00000 0.00002 0.00002 1.06785 D22 3.09782 0.00000 0.00000 0.00015 0.00015 3.09797 D23 -0.99510 0.00000 0.00000 0.00021 0.00021 -0.99489 D24 1.13255 0.00000 0.00000 0.00016 0.00016 1.13271 D25 -1.04111 0.00000 0.00000 0.00013 0.00013 -1.04098 D26 1.14916 0.00000 0.00000 0.00019 0.00019 1.14934 D27 -3.00638 0.00000 0.00000 0.00014 0.00014 -3.00624 D28 0.97055 0.00000 0.00000 0.00011 0.00011 0.97067 D29 -3.12236 0.00000 0.00000 0.00017 0.00017 -3.12219 D30 -0.99472 0.00000 0.00000 0.00012 0.00012 -0.99460 D31 1.06765 0.00000 0.00000 -0.00032 -0.00032 1.06732 D32 -1.01044 0.00000 0.00000 -0.00038 -0.00038 -1.01082 D33 -3.09712 0.00000 0.00000 -0.00032 -0.00032 -3.09744 D34 -3.03436 0.00000 0.00000 -0.00025 -0.00025 -3.03461 D35 1.17074 0.00000 0.00000 -0.00031 -0.00031 1.17043 D36 -0.91594 0.00000 0.00000 -0.00025 -0.00025 -0.91619 D37 -1.02149 0.00000 0.00000 -0.00029 -0.00029 -1.02179 D38 -3.09958 0.00000 0.00000 -0.00035 -0.00035 -3.09993 D39 1.09693 0.00000 0.00000 -0.00029 -0.00029 1.09663 D40 2.85971 0.00000 0.00000 -0.00009 -0.00009 2.85962 D41 0.84822 0.00000 0.00000 -0.00011 -0.00011 0.84811 D42 -1.21782 0.00000 0.00000 -0.00007 -0.00007 -1.21789 D43 1.88911 0.00000 0.00000 0.00009 0.00009 1.88920 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.066078D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5275 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4283 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5195 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4641 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0874 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4263 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2993 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0782 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2582 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1008 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0174 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9748 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3367 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4121 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9947 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7042 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8602 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7822 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.496 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.5584 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.1284 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.6573 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7405 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4191 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.9155 -DE/DX = 0.0 ! ! A19 A(7,10,11) 109.0621 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.6904 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4422 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0964 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2586 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.6062 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2757 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.4238 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.732 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8342 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.5225 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0042 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.203 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4002 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2826 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.4594 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6011 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -168.1763 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.0755 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.0151 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.2075 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.976 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.9636 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.741 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 75.1995 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -40.2442 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -162.0161 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -162.9966 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 81.5597 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -40.2121 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -51.5965 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -167.0402 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 71.1879 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.7692 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.13 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.182 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 177.4921 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -57.0147 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 64.8903 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -59.6513 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 65.8419 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -172.2531 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 55.6087 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -178.8982 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -56.9932 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 61.1716 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -57.8938 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.452 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -173.8561 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 67.0785 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -52.4797 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -58.5273 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -177.5926 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 62.8492 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 163.8492 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.5997 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -69.7757 -DE/DX = 0.0 ! ! 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Job cpu time: 2 days 12 hours 59 minutes 19.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 20:27:34 2017.