Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9389499/Gau-30708.inp" -scrdir="/scratch/9389499/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 30713. 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 27-Mar-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=2-ma-r-Conf06-avtz.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; ---- M006 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.98057 -1.62929 1.45798 6 0.97705 -0.53398 1.41361 1 0.13531 -0.16996 2.01321 1 1.90792 -0.17168 1.86175 6 0.88448 -0.05656 -0.04845 6 -0.33375 -0.65013 -0.81753 1 -0.04758 -1.6777 -1.07853 1 -0.42573 -0.11045 -1.76962 6 -1.705 -0.71757 -0.11718 1 -1.62028 -1.29888 0.81062 1 -2.36018 -1.30676 -0.77375 6 -2.40004 0.61896 0.1782 1 -2.44265 1.25341 -0.71657 1 -1.89629 1.18793 0.96766 1 -3.4305 0.44873 0.51291 6 0.92715 1.50509 -0.10803 1 0.0777 1.90665 0.45043 1 0.87271 1.85131 -1.14382 1 1.85287 1.87398 0.34354 8 2.0371 -0.39403 -0.74244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5408 estimate D2E/DX2 ! ! R5 R(5,6) 1.5582 estimate D2E/DX2 ! ! R6 R(5,16) 1.5634 estimate D2E/DX2 ! ! R7 R(5,20) 1.3871 estimate D2E/DX2 ! ! R8 R(6,7) 1.0981 estimate D2E/DX2 ! ! R9 R(6,8) 1.0983 estimate D2E/DX2 ! ! R10 R(6,9) 1.5412 estimate D2E/DX2 ! ! R11 R(9,10) 1.0981 estimate D2E/DX2 ! ! R12 R(9,11) 1.0989 estimate D2E/DX2 ! ! R13 R(9,12) 1.5351 estimate D2E/DX2 ! ! R14 R(12,13) 1.0977 estimate D2E/DX2 ! ! R15 R(12,14) 1.0958 estimate D2E/DX2 ! ! R16 R(12,15) 1.0967 estimate D2E/DX2 ! ! R17 R(16,17) 1.093 estimate D2E/DX2 ! ! R18 R(16,18) 1.0935 estimate D2E/DX2 ! ! R19 R(16,19) 1.0941 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.196 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1405 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3771 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6172 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7262 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6913 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.4087 estimate D2E/DX2 ! ! A8 A(2,5,16) 110.1224 estimate D2E/DX2 ! ! A9 A(2,5,20) 110.4528 estimate D2E/DX2 ! ! A10 A(6,5,16) 112.5229 estimate D2E/DX2 ! ! A11 A(6,5,20) 108.0619 estimate D2E/DX2 ! ! A12 A(16,5,20) 101.612 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.6658 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8288 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.2086 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.9976 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.3923 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.933 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.7819 estimate D2E/DX2 ! ! A20 A(6,9,11) 106.4054 estimate D2E/DX2 ! ! A21 A(6,9,12) 116.8824 estimate D2E/DX2 ! ! A22 A(10,9,11) 105.4852 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4655 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.1699 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3423 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.4917 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.4252 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.7581 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.5776 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.0166 estimate D2E/DX2 ! ! A31 A(5,16,17) 109.0444 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.5489 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.1316 estimate D2E/DX2 ! ! A34 A(17,16,18) 109.2059 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.8339 estimate D2E/DX2 ! ! A36 A(18,16,19) 109.0467 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.7526 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -178.1508 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -66.7165 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.6849 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 61.4117 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 172.8461 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.8104 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -59.093 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 52.3414 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -77.7589 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 169.2327 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 43.0688 estimate D2E/DX2 ! ! D13 D(16,5,6,7) 156.4127 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 43.4043 estimate D2E/DX2 ! ! D15 D(16,5,6,9) -82.7596 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 45.0401 estimate D2E/DX2 ! ! D17 D(20,5,6,8) -67.9683 estimate D2E/DX2 ! ! D18 D(20,5,6,9) 165.8677 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -60.538 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 179.3919 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 58.821 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 67.0505 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -53.0195 estimate D2E/DX2 ! ! D24 D(6,5,16,19) -173.5904 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -177.6169 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 62.313 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -58.2579 estimate D2E/DX2 ! ! D28 D(5,6,9,10) -57.5383 estimate D2E/DX2 ! ! D29 D(5,6,9,11) -171.2207 estimate D2E/DX2 ! ! D30 D(5,6,9,12) 67.8682 estimate D2E/DX2 ! ! D31 D(7,6,9,10) 62.4158 estimate D2E/DX2 ! ! D32 D(7,6,9,11) -51.2667 estimate D2E/DX2 ! ! D33 D(7,6,9,12) -172.1778 estimate D2E/DX2 ! ! D34 D(8,6,9,10) 177.3007 estimate D2E/DX2 ! ! D35 D(8,6,9,11) 63.6183 estimate D2E/DX2 ! ! D36 D(8,6,9,12) -57.2928 estimate D2E/DX2 ! ! D37 D(6,9,12,13) 50.7426 estimate D2E/DX2 ! ! D38 D(6,9,12,14) -70.3347 estimate D2E/DX2 ! ! D39 D(6,9,12,15) 170.1812 estimate D2E/DX2 ! ! D40 D(10,9,12,13) 176.3073 estimate D2E/DX2 ! ! D41 D(10,9,12,14) 55.23 estimate D2E/DX2 ! ! D42 D(10,9,12,15) -64.2541 estimate D2E/DX2 ! ! D43 D(11,9,12,13) -69.2341 estimate D2E/DX2 ! ! D44 D(11,9,12,14) 169.6886 estimate D2E/DX2 ! ! D45 D(11,9,12,15) 50.2046 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.980571 -1.629290 1.457980 2 6 0 0.977047 -0.533976 1.413606 3 1 0 0.135308 -0.169958 2.013211 4 1 0 1.907922 -0.171676 1.861747 5 6 0 0.884479 -0.056556 -0.048452 6 6 0 -0.333750 -0.650125 -0.817533 7 1 0 -0.047578 -1.677697 -1.078531 8 1 0 -0.425728 -0.110450 -1.769620 9 6 0 -1.705004 -0.717566 -0.117181 10 1 0 -1.620275 -1.298875 0.810618 11 1 0 -2.360183 -1.306755 -0.773751 12 6 0 -2.400037 0.618956 0.178200 13 1 0 -2.442648 1.253412 -0.716573 14 1 0 -1.896288 1.187927 0.967664 15 1 0 -3.430496 0.448734 0.512907 16 6 0 0.927150 1.505090 -0.108025 17 1 0 0.077696 1.906650 0.450432 18 1 0 0.872712 1.851305 -1.143816 19 1 0 1.852870 1.873984 0.343541 20 8 0 2.037101 -0.394032 -0.742439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096218 0.000000 3 H 1.775500 1.095701 0.000000 4 H 1.774161 1.094815 1.779074 0.000000 5 C 2.179923 1.540815 2.196491 2.170149 0.000000 6 C 2.804312 2.590301 2.909242 3.525982 1.558169 7 H 2.737393 2.927234 3.444647 3.838921 2.134922 8 H 3.834313 3.504294 3.824672 4.317001 2.163785 9 C 3.244177 3.093608 2.867960 4.155404 2.673402 10 H 2.700491 2.773941 2.408891 3.850146 2.924919 11 H 4.030545 4.064335 3.909852 5.143051 3.552026 12 C 4.256872 3.776265 3.227635 4.692328 3.360913 13 H 4.975649 4.407577 4.015415 5.254148 3.637606 14 H 4.056284 3.379330 2.657894 4.137622 3.211525 15 H 4.966775 4.604716 3.917735 5.541027 4.380577 16 C 3.504221 2.544728 2.816459 2.766489 1.563364 17 H 3.785922 2.773660 2.599596 3.108211 2.180358 18 H 4.346897 3.498694 3.820483 3.767960 2.199976 19 H 3.778334 2.776756 3.148891 2.548079 2.195091 20 O 2.735683 2.406622 3.355687 2.616852 1.387100 6 7 8 9 10 6 C 0.000000 7 H 1.098143 0.000000 8 H 1.098262 1.754099 0.000000 9 C 1.541226 2.143153 2.176164 0.000000 10 H 2.174143 2.487120 3.081708 1.098139 0.000000 11 H 2.130613 2.361913 2.482945 1.098857 1.748643 12 C 2.621372 3.519666 2.867740 1.535126 2.164730 13 H 2.842727 3.802469 2.652733 2.188183 3.085900 14 H 3.001148 3.976989 3.367648 2.200996 2.506996 15 H 3.545053 4.300990 3.814610 2.175911 2.533707 16 C 2.595809 3.467291 2.683495 3.445072 3.898140 17 H 2.883422 3.898841 3.041506 3.222842 3.645302 18 H 2.796277 3.647609 2.434350 3.781230 4.467486 19 H 3.535608 4.271818 3.687199 4.425705 4.727360 20 O 2.385824 2.471162 2.683477 3.807752 4.075184 11 12 13 14 15 11 H 0.000000 12 C 2.148526 0.000000 13 H 2.562133 1.097711 0.000000 14 H 3.077525 1.095785 1.771850 0.000000 15 H 2.425448 1.096745 1.770585 1.762670 0.000000 16 C 4.376782 3.455044 3.433542 3.038009 4.526646 17 H 4.215193 2.805606 2.853201 2.163494 3.799583 18 H 4.534523 3.738622 3.395825 3.544824 4.819703 19 H 5.395856 4.437302 4.467709 3.862174 5.474850 20 O 4.491119 4.643481 4.773143 4.571498 5.672809 16 17 18 19 20 16 C 0.000000 17 H 1.093022 0.000000 18 H 1.093477 1.782341 0.000000 19 H 1.094053 1.778689 1.781419 0.000000 20 O 2.289353 3.248899 2.560946 2.521347 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.980571 -1.629290 1.457980 2 6 0 0.977047 -0.533976 1.413606 3 1 0 0.135308 -0.169958 2.013211 4 1 0 1.907922 -0.171676 1.861747 5 6 0 0.884479 -0.056556 -0.048452 6 6 0 -0.333750 -0.650125 -0.817533 7 1 0 -0.047578 -1.677697 -1.078531 8 1 0 -0.425728 -0.110450 -1.769620 9 6 0 -1.705004 -0.717566 -0.117181 10 1 0 -1.620275 -1.298875 0.810618 11 1 0 -2.360183 -1.306755 -0.773751 12 6 0 -2.400037 0.618956 0.178200 13 1 0 -2.442648 1.253412 -0.716573 14 1 0 -1.896288 1.187927 0.967664 15 1 0 -3.430496 0.448734 0.512907 16 6 0 0.927150 1.505090 -0.108025 17 1 0 0.077696 1.906650 0.450432 18 1 0 0.872712 1.851305 -1.143816 19 1 0 1.852870 1.873984 0.343541 20 8 0 2.037101 -0.394032 -0.742439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8339344 1.6770200 1.6130320 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 327.0827197472 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 = 327.0692703868 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.70D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 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. Restarting incremental Fock formation. SCF Done: E(UwB97XD) = -311.646796322 A.U. after 22 cycles NFock= 22 Conv=0.89D-08 -V/T= 2.0071 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28752 -10.35365 -10.29386 -10.29033 -10.28717 Alpha occ. eigenvalues -- -10.28084 -10.27995 -1.12746 -0.90128 -0.85401 Alpha occ. eigenvalues -- -0.79927 -0.78929 -0.69965 -0.63212 -0.57234 Alpha occ. eigenvalues -- -0.55778 -0.54529 -0.52560 -0.51102 -0.49383 Alpha occ. eigenvalues -- -0.47844 -0.47479 -0.45928 -0.44917 -0.42701 Alpha occ. eigenvalues -- -0.42192 -0.41657 -0.38673 -0.35961 Alpha virt. eigenvalues -- 0.02942 0.03667 0.03877 0.04147 0.05383 Alpha virt. eigenvalues -- 0.05617 0.05804 0.05893 0.06181 0.07917 Alpha virt. eigenvalues -- 0.08171 0.08506 0.08561 0.09916 0.10982 Alpha virt. eigenvalues -- 0.11670 0.12088 0.12267 0.12303 0.12548 Alpha virt. eigenvalues -- 0.13444 0.14046 0.14277 0.14499 0.14836 Alpha virt. eigenvalues -- 0.15108 0.15456 0.15760 0.16580 0.16846 Alpha virt. eigenvalues -- 0.17289 0.17601 0.18354 0.18858 0.19693 Alpha virt. eigenvalues -- 0.19773 0.21177 0.21582 0.22465 0.23263 Alpha virt. eigenvalues -- 0.23621 0.24739 0.25266 0.25884 0.26396 Alpha virt. eigenvalues -- 0.26994 0.27539 0.27916 0.28210 0.28592 Alpha virt. eigenvalues -- 0.29421 0.29977 0.30068 0.30665 0.31231 Alpha virt. eigenvalues -- 0.31459 0.32334 0.32582 0.32848 0.33662 Alpha virt. eigenvalues -- 0.34514 0.34876 0.35050 0.35458 0.36110 Alpha virt. eigenvalues -- 0.36686 0.37228 0.37459 0.38074 0.38196 Alpha virt. eigenvalues -- 0.38583 0.38814 0.39532 0.39643 0.40127 Alpha virt. eigenvalues -- 0.40576 0.41382 0.41735 0.42384 0.42489 Alpha virt. eigenvalues -- 0.43054 0.43396 0.43758 0.44349 0.45178 Alpha virt. eigenvalues -- 0.45526 0.45972 0.46857 0.47007 0.47279 Alpha virt. eigenvalues -- 0.47592 0.48879 0.49579 0.50129 0.50360 Alpha virt. eigenvalues -- 0.50817 0.51963 0.52255 0.52753 0.53360 Alpha virt. eigenvalues -- 0.53645 0.54457 0.54733 0.55624 0.55989 Alpha virt. eigenvalues -- 0.56341 0.57273 0.57881 0.58103 0.58581 Alpha virt. eigenvalues -- 0.59364 0.59944 0.60176 0.60582 0.61113 Alpha virt. eigenvalues -- 0.61462 0.62176 0.62985 0.63697 0.63908 Alpha virt. eigenvalues -- 0.65192 0.65947 0.66115 0.67445 0.68057 Alpha virt. eigenvalues -- 0.68766 0.69510 0.69672 0.70398 0.71391 Alpha virt. eigenvalues -- 0.71755 0.72527 0.72909 0.74561 0.74812 Alpha virt. eigenvalues -- 0.75087 0.76898 0.77922 0.78154 0.78902 Alpha virt. eigenvalues -- 0.79745 0.80263 0.81085 0.81689 0.82369 Alpha virt. eigenvalues -- 0.82674 0.83508 0.83960 0.84422 0.85248 Alpha virt. eigenvalues -- 0.86325 0.86523 0.86691 0.87998 0.88569 Alpha virt. eigenvalues -- 0.89010 0.90105 0.90556 0.90839 0.91201 Alpha virt. eigenvalues -- 0.91479 0.92113 0.92945 0.94297 0.94825 Alpha virt. eigenvalues -- 0.95592 0.95921 0.96360 0.97192 0.97930 Alpha virt. eigenvalues -- 0.98179 0.99953 1.00290 1.00995 1.01797 Alpha virt. eigenvalues -- 1.02713 1.02915 1.03575 1.04465 1.05355 Alpha virt. eigenvalues -- 1.05824 1.06568 1.07225 1.07967 1.08226 Alpha virt. eigenvalues -- 1.09570 1.09668 1.10583 1.11587 1.12239 Alpha virt. eigenvalues -- 1.12882 1.14185 1.14767 1.15099 1.15596 Alpha virt. eigenvalues -- 1.16241 1.16686 1.17425 1.18481 1.18636 Alpha virt. eigenvalues -- 1.18833 1.20078 1.20874 1.22066 1.23119 Alpha virt. eigenvalues -- 1.23409 1.23718 1.24446 1.25258 1.25889 Alpha virt. eigenvalues -- 1.27542 1.28503 1.28784 1.29227 1.30682 Alpha virt. eigenvalues -- 1.32173 1.32724 1.33859 1.34209 1.34692 Alpha virt. eigenvalues -- 1.35600 1.36297 1.37023 1.38778 1.39823 Alpha virt. eigenvalues -- 1.40245 1.40835 1.41487 1.41929 1.43660 Alpha virt. eigenvalues -- 1.44405 1.44693 1.45321 1.45906 1.46338 Alpha virt. eigenvalues -- 1.46928 1.47627 1.49244 1.50145 1.50733 Alpha virt. eigenvalues -- 1.51893 1.52704 1.53109 1.53426 1.54307 Alpha virt. eigenvalues -- 1.54905 1.55400 1.56960 1.57301 1.57958 Alpha virt. eigenvalues -- 1.58614 1.59482 1.60041 1.60852 1.61031 Alpha virt. eigenvalues -- 1.62458 1.62538 1.64086 1.64970 1.65571 Alpha virt. eigenvalues -- 1.65842 1.66423 1.66863 1.68159 1.68935 Alpha virt. eigenvalues -- 1.70103 1.70474 1.70745 1.72200 1.72554 Alpha virt. eigenvalues -- 1.73072 1.73786 1.74098 1.75235 1.76593 Alpha virt. eigenvalues -- 1.76857 1.77161 1.78002 1.79032 1.80188 Alpha virt. eigenvalues -- 1.81801 1.82346 1.82827 1.83793 1.85182 Alpha virt. eigenvalues -- 1.86407 1.87020 1.87848 1.88134 1.90289 Alpha virt. eigenvalues -- 1.90651 1.91681 1.92291 1.93067 1.93470 Alpha virt. eigenvalues -- 1.94607 1.96573 1.97051 1.97956 1.98586 Alpha virt. eigenvalues -- 1.98752 1.99226 2.00414 2.01204 2.03429 Alpha virt. eigenvalues -- 2.04270 2.04500 2.05378 2.06898 2.09047 Alpha virt. eigenvalues -- 2.10630 2.11535 2.12612 2.13237 2.15435 Alpha virt. eigenvalues -- 2.16004 2.16669 2.17299 2.17981 2.18797 Alpha virt. eigenvalues -- 2.19953 2.21526 2.22953 2.23603 2.24495 Alpha virt. eigenvalues -- 2.26608 2.27343 2.29759 2.30379 2.30917 Alpha virt. eigenvalues -- 2.32296 2.33221 2.33798 2.34207 2.36256 Alpha virt. eigenvalues -- 2.37514 2.38831 2.41269 2.42456 2.42876 Alpha virt. eigenvalues -- 2.44717 2.46532 2.50111 2.51678 2.54291 Alpha virt. eigenvalues -- 2.55936 2.59992 2.62457 2.63300 2.66490 Alpha virt. eigenvalues -- 2.66776 2.71992 2.74387 2.74918 2.78134 Alpha virt. eigenvalues -- 2.84910 2.89331 2.92854 2.93907 2.95795 Alpha virt. eigenvalues -- 3.00670 3.02214 3.05431 3.07913 3.13698 Alpha virt. eigenvalues -- 3.16662 3.18636 3.22017 3.22992 3.24515 Alpha virt. eigenvalues -- 3.27064 3.28623 3.30497 3.30604 3.32030 Alpha virt. eigenvalues -- 3.33917 3.35943 3.36314 3.37751 3.38248 Alpha virt. eigenvalues -- 3.40779 3.41630 3.43805 3.44618 3.45312 Alpha virt. eigenvalues -- 3.46837 3.48019 3.48346 3.50611 3.51757 Alpha virt. eigenvalues -- 3.52462 3.53443 3.54822 3.55595 3.56950 Alpha virt. eigenvalues -- 3.57788 3.59190 3.60883 3.61246 3.62677 Alpha virt. eigenvalues -- 3.63589 3.64497 3.65417 3.66407 3.66991 Alpha virt. eigenvalues -- 3.67129 3.69053 3.69206 3.69864 3.71687 Alpha virt. eigenvalues -- 3.72497 3.73449 3.75836 3.76595 3.77424 Alpha virt. eigenvalues -- 3.78538 3.79292 3.80021 3.80960 3.81735 Alpha virt. eigenvalues -- 3.83201 3.84330 3.85393 3.85567 3.87456 Alpha virt. eigenvalues -- 3.88209 3.90023 3.90641 3.92648 3.93139 Alpha virt. eigenvalues -- 3.95456 3.96266 3.97430 3.98055 3.99418 Alpha virt. eigenvalues -- 3.99729 4.02509 4.03152 4.04812 4.05431 Alpha virt. eigenvalues -- 4.07466 4.08379 4.09551 4.10510 4.11654 Alpha virt. eigenvalues -- 4.12958 4.13721 4.15398 4.16640 4.17937 Alpha virt. eigenvalues -- 4.18614 4.20422 4.22584 4.23416 4.25044 Alpha virt. eigenvalues -- 4.25176 4.27045 4.29865 4.31910 4.34119 Alpha virt. eigenvalues -- 4.35890 4.37598 4.39079 4.40211 4.40797 Alpha virt. eigenvalues -- 4.43957 4.44588 4.44871 4.47284 4.47484 Alpha virt. eigenvalues -- 4.50686 4.51448 4.52665 4.54486 4.56650 Alpha virt. eigenvalues -- 4.58034 4.58706 4.61780 4.62770 4.63298 Alpha virt. eigenvalues -- 4.64141 4.65647 4.66226 4.67573 4.68647 Alpha virt. eigenvalues -- 4.68783 4.71842 4.72967 4.75868 4.76009 Alpha virt. eigenvalues -- 4.77409 4.79254 4.81590 4.83930 4.85581 Alpha virt. eigenvalues -- 4.87671 4.89069 4.91678 4.92955 4.94126 Alpha virt. eigenvalues -- 4.94329 4.96851 4.97492 4.99548 5.01882 Alpha virt. eigenvalues -- 5.02251 5.02781 5.03989 5.05199 5.06258 Alpha virt. eigenvalues -- 5.08594 5.10716 5.11226 5.13469 5.14288 Alpha virt. eigenvalues -- 5.16096 5.17100 5.19486 5.20449 5.22171 Alpha virt. eigenvalues -- 5.23890 5.24701 5.26007 5.28237 5.29248 Alpha virt. eigenvalues -- 5.30297 5.32192 5.33320 5.36315 5.38259 Alpha virt. eigenvalues -- 5.38703 5.40434 5.41732 5.43546 5.43823 Alpha virt. eigenvalues -- 5.46587 5.48280 5.50434 5.53353 5.53837 Alpha virt. eigenvalues -- 5.54927 5.58990 5.61543 5.64623 5.66133 Alpha virt. eigenvalues -- 5.72819 5.77077 5.79209 5.81716 5.85320 Alpha virt. eigenvalues -- 5.86058 5.88600 5.92348 5.93239 5.94765 Alpha virt. eigenvalues -- 5.96689 5.97728 5.97997 6.00851 6.03769 Alpha virt. eigenvalues -- 6.05035 6.06283 6.07743 6.28153 6.30208 Alpha virt. eigenvalues -- 6.36323 6.41470 6.52237 6.54736 6.61524 Alpha virt. eigenvalues -- 6.63152 6.64777 6.67940 6.72145 6.73330 Alpha virt. eigenvalues -- 6.74196 6.76073 6.79014 6.80990 7.09126 Alpha virt. eigenvalues -- 7.11384 7.15026 7.51497 7.53699 7.56130 Alpha virt. eigenvalues -- 14.97630 16.88252 17.07048 17.44417 17.59994 Alpha virt. eigenvalues -- 18.36875 19.11866 Beta occ. eigenvalues -- -19.26754 -10.35410 -10.29200 -10.29029 -10.28678 Beta occ. eigenvalues -- -10.28084 -10.27968 -1.07510 -0.89494 -0.84474 Beta occ. eigenvalues -- -0.79458 -0.78844 -0.69679 -0.62353 -0.56275 Beta occ. eigenvalues -- -0.54848 -0.53958 -0.51257 -0.50699 -0.48413 Beta occ. eigenvalues -- -0.47387 -0.46560 -0.45103 -0.44098 -0.42025 Beta occ. eigenvalues -- -0.41551 -0.40834 -0.34136 Beta virt. eigenvalues -- -0.05542 0.02962 0.03724 0.03925 0.04168 Beta virt. eigenvalues -- 0.05430 0.05627 0.05847 0.05923 0.06215 Beta virt. eigenvalues -- 0.07943 0.08203 0.08518 0.08594 0.09973 Beta virt. eigenvalues -- 0.11021 0.11703 0.12117 0.12316 0.12349 Beta virt. eigenvalues -- 0.12587 0.13560 0.14077 0.14380 0.14567 Beta virt. eigenvalues -- 0.14862 0.15134 0.15510 0.15823 0.16599 Beta virt. eigenvalues -- 0.16885 0.17338 0.17656 0.18390 0.18911 Beta virt. eigenvalues -- 0.19719 0.19801 0.21273 0.21669 0.22520 Beta virt. eigenvalues -- 0.23302 0.23800 0.24949 0.25292 0.25942 Beta virt. eigenvalues -- 0.26501 0.27091 0.27607 0.28055 0.28277 Beta virt. eigenvalues -- 0.28646 0.29607 0.30048 0.30222 0.30768 Beta virt. eigenvalues -- 0.31383 0.31597 0.32395 0.32630 0.32931 Beta virt. eigenvalues -- 0.33686 0.34573 0.34978 0.35101 0.35534 Beta virt. eigenvalues -- 0.36131 0.36708 0.37354 0.37504 0.38098 Beta virt. eigenvalues -- 0.38232 0.38590 0.38890 0.39618 0.39708 Beta virt. eigenvalues -- 0.40217 0.40722 0.41416 0.41739 0.42437 Beta virt. eigenvalues -- 0.42519 0.43199 0.43601 0.43827 0.44470 Beta virt. eigenvalues -- 0.45280 0.45559 0.45989 0.46974 0.47034 Beta virt. eigenvalues -- 0.47417 0.47637 0.48951 0.49629 0.50186 Beta virt. eigenvalues -- 0.50366 0.50868 0.51985 0.52295 0.52775 Beta virt. eigenvalues -- 0.53449 0.53741 0.54474 0.54758 0.55672 Beta virt. eigenvalues -- 0.55998 0.56405 0.57342 0.57898 0.58118 Beta virt. eigenvalues -- 0.58657 0.59439 0.59950 0.60215 0.60707 Beta virt. eigenvalues -- 0.61122 0.61533 0.62278 0.63103 0.63879 Beta virt. eigenvalues -- 0.63965 0.65243 0.65996 0.66207 0.67590 Beta virt. eigenvalues -- 0.68114 0.69012 0.69688 0.69717 0.70447 Beta virt. eigenvalues -- 0.71507 0.71842 0.72650 0.73013 0.74655 Beta virt. eigenvalues -- 0.74934 0.75132 0.76914 0.77985 0.78322 Beta virt. eigenvalues -- 0.78935 0.79780 0.80308 0.81206 0.81763 Beta virt. eigenvalues -- 0.82481 0.82723 0.83581 0.83995 0.84439 Beta virt. eigenvalues -- 0.85281 0.86368 0.86532 0.86746 0.88077 Beta virt. eigenvalues -- 0.88621 0.89040 0.90112 0.90613 0.90877 Beta virt. eigenvalues -- 0.91274 0.91532 0.92158 0.93006 0.94403 Beta virt. eigenvalues -- 0.94895 0.95728 0.96052 0.96439 0.97249 Beta virt. eigenvalues -- 0.98114 0.98226 1.00131 1.00442 1.01084 Beta virt. eigenvalues -- 1.01860 1.02803 1.02944 1.03698 1.04510 Beta virt. eigenvalues -- 1.05461 1.05877 1.06653 1.07242 1.07990 Beta virt. eigenvalues -- 1.08261 1.09582 1.09731 1.10591 1.11593 Beta virt. eigenvalues -- 1.12299 1.12896 1.14216 1.14840 1.15119 Beta virt. eigenvalues -- 1.15636 1.16339 1.16847 1.17476 1.18496 Beta virt. eigenvalues -- 1.18725 1.18917 1.20118 1.20944 1.22245 Beta virt. eigenvalues -- 1.23153 1.23593 1.23763 1.24520 1.25303 Beta virt. eigenvalues -- 1.25935 1.27597 1.28543 1.28816 1.29274 Beta virt. eigenvalues -- 1.30698 1.32227 1.32816 1.34014 1.34385 Beta virt. eigenvalues -- 1.34722 1.35631 1.36416 1.37046 1.38850 Beta virt. eigenvalues -- 1.39876 1.40303 1.40865 1.41598 1.42333 Beta virt. eigenvalues -- 1.43736 1.44497 1.44837 1.45355 1.45959 Beta virt. eigenvalues -- 1.46550 1.47390 1.47675 1.49523 1.50292 Beta virt. eigenvalues -- 1.50808 1.51953 1.52743 1.53155 1.53461 Beta virt. eigenvalues -- 1.54330 1.55031 1.55455 1.57054 1.57377 Beta virt. eigenvalues -- 1.58025 1.58679 1.59526 1.60119 1.60989 Beta virt. eigenvalues -- 1.61099 1.62571 1.62633 1.64141 1.65083 Beta virt. eigenvalues -- 1.65634 1.65942 1.66482 1.66912 1.68246 Beta virt. eigenvalues -- 1.69016 1.70163 1.70536 1.70802 1.72240 Beta virt. eigenvalues -- 1.72621 1.73214 1.73867 1.74190 1.75361 Beta virt. eigenvalues -- 1.76645 1.76999 1.77269 1.78081 1.79106 Beta virt. eigenvalues -- 1.80272 1.81902 1.82410 1.83092 1.83846 Beta virt. eigenvalues -- 1.85239 1.86454 1.87108 1.87946 1.88250 Beta virt. eigenvalues -- 1.90356 1.90761 1.91809 1.92567 1.93146 Beta virt. eigenvalues -- 1.93535 1.94696 1.96861 1.97240 1.98057 Beta virt. eigenvalues -- 1.98695 1.98975 1.99406 2.00567 2.01287 Beta virt. eigenvalues -- 2.03654 2.04466 2.04776 2.05443 2.07022 Beta virt. eigenvalues -- 2.09343 2.10824 2.12008 2.12870 2.13360 Beta virt. eigenvalues -- 2.15509 2.16075 2.16986 2.17482 2.18135 Beta virt. eigenvalues -- 2.19102 2.20039 2.21739 2.23150 2.23794 Beta virt. eigenvalues -- 2.24799 2.26673 2.27674 2.29868 2.30584 Beta virt. eigenvalues -- 2.31170 2.32567 2.33526 2.33876 2.34381 Beta virt. eigenvalues -- 2.36453 2.37986 2.38925 2.41499 2.42854 Beta virt. eigenvalues -- 2.43115 2.44902 2.46921 2.50307 2.51806 Beta virt. eigenvalues -- 2.54686 2.56407 2.60618 2.63201 2.64086 Beta virt. eigenvalues -- 2.67048 2.67887 2.72874 2.74641 2.75547 Beta virt. eigenvalues -- 2.78489 2.85384 2.90250 2.93509 2.95188 Beta virt. eigenvalues -- 2.96486 3.00988 3.02514 3.06492 3.08164 Beta virt. eigenvalues -- 3.14056 3.17004 3.18737 3.22167 3.23089 Beta virt. eigenvalues -- 3.24600 3.27235 3.28780 3.30637 3.30797 Beta virt. eigenvalues -- 3.32173 3.34068 3.36101 3.36642 3.37857 Beta virt. eigenvalues -- 3.38362 3.40865 3.41704 3.43893 3.44734 Beta virt. eigenvalues -- 3.45385 3.46889 3.48081 3.48463 3.50740 Beta virt. eigenvalues -- 3.51884 3.52512 3.53509 3.54920 3.55735 Beta virt. eigenvalues -- 3.57030 3.58003 3.59272 3.61001 3.61374 Beta virt. eigenvalues -- 3.62777 3.63681 3.64575 3.65489 3.66669 Beta virt. eigenvalues -- 3.67054 3.67315 3.69179 3.69278 3.70000 Beta virt. eigenvalues -- 3.71791 3.72617 3.73581 3.76101 3.76656 Beta virt. eigenvalues -- 3.77576 3.78674 3.79363 3.80114 3.81013 Beta virt. eigenvalues -- 3.81825 3.83345 3.84406 3.85507 3.85730 Beta virt. eigenvalues -- 3.87563 3.88383 3.90196 3.90782 3.92791 Beta virt. eigenvalues -- 3.93246 3.95680 3.96388 3.97546 3.98195 Beta virt. eigenvalues -- 3.99477 3.99888 4.02619 4.03247 4.04920 Beta virt. eigenvalues -- 4.05537 4.07685 4.08489 4.09794 4.10593 Beta virt. eigenvalues -- 4.11812 4.13078 4.13860 4.15502 4.16754 Beta virt. eigenvalues -- 4.18038 4.18664 4.20755 4.22712 4.23556 Beta virt. eigenvalues -- 4.25158 4.25278 4.27263 4.30162 4.32077 Beta virt. eigenvalues -- 4.34293 4.36442 4.37887 4.39227 4.40771 Beta virt. eigenvalues -- 4.40999 4.44240 4.44699 4.45012 4.47382 Beta virt. eigenvalues -- 4.47546 4.50795 4.51535 4.52797 4.54629 Beta virt. eigenvalues -- 4.56805 4.58098 4.58800 4.61883 4.62810 Beta virt. eigenvalues -- 4.63392 4.64209 4.65731 4.66304 4.67734 Beta virt. eigenvalues -- 4.68699 4.68863 4.71877 4.73089 4.75966 Beta virt. eigenvalues -- 4.76268 4.77520 4.79312 4.81608 4.84009 Beta virt. eigenvalues -- 4.85821 4.87779 4.89289 4.91934 4.93195 Beta virt. eigenvalues -- 4.94223 4.94677 4.97186 4.98033 4.99640 Beta virt. eigenvalues -- 5.02310 5.02675 5.03088 5.04100 5.05867 Beta virt. eigenvalues -- 5.06662 5.08750 5.10854 5.11318 5.13580 Beta virt. eigenvalues -- 5.14645 5.16327 5.17198 5.19672 5.20613 Beta virt. eigenvalues -- 5.22343 5.24012 5.24826 5.26130 5.28320 Beta virt. eigenvalues -- 5.29483 5.31171 5.32275 5.33481 5.36400 Beta virt. eigenvalues -- 5.38343 5.38752 5.40713 5.41812 5.43643 Beta virt. eigenvalues -- 5.43918 5.46727 5.48449 5.50530 5.53395 Beta virt. eigenvalues -- 5.53992 5.55138 5.59080 5.61720 5.64825 Beta virt. eigenvalues -- 5.66342 5.72887 5.77110 5.79271 5.81849 Beta virt. eigenvalues -- 5.85408 5.86246 5.88724 5.92476 5.93672 Beta virt. eigenvalues -- 5.95095 5.97053 5.97903 5.98278 6.01679 Beta virt. eigenvalues -- 6.03936 6.05378 6.06672 6.08030 6.28248 Beta virt. eigenvalues -- 6.30437 6.42591 6.47423 6.52258 6.55043 Beta virt. eigenvalues -- 6.61669 6.63284 6.65133 6.68195 6.72582 Beta virt. eigenvalues -- 6.74700 6.77988 6.79517 6.81756 6.84088 Beta virt. eigenvalues -- 7.15577 7.16661 7.20661 7.54369 7.58556 Beta virt. eigenvalues -- 7.60187 15.00855 16.88267 17.07103 17.44583 Beta virt. eigenvalues -- 17.60079 18.36939 19.11954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.357586 0.430745 -0.020076 0.010539 -0.051573 -0.043910 2 C 0.430745 6.396561 0.273278 0.559116 -0.241387 -0.070224 3 H -0.020076 0.273278 0.406027 -0.033043 0.057832 0.001386 4 H 0.010539 0.559116 -0.033043 0.466011 -0.165653 0.004778 5 C -0.051573 -0.241387 0.057832 -0.165653 6.135371 -0.174674 6 C -0.043910 -0.070224 0.001386 0.004778 -0.174674 6.009183 7 H -0.019507 -0.075281 0.009054 -0.007712 -0.237354 0.543824 8 H -0.001115 0.022565 0.005761 0.003205 -0.130084 0.443841 9 C 0.014406 0.003437 -0.016763 0.004933 0.208852 -0.065735 10 H -0.002706 -0.005268 -0.002107 0.001715 0.020017 0.016443 11 H 0.002335 0.008867 -0.003147 0.000565 0.019474 -0.113898 12 C -0.002552 -0.013973 0.002691 -0.002741 -0.087312 0.077898 13 H 0.000037 -0.001245 -0.000095 -0.000115 0.007434 -0.011138 14 H -0.000042 0.005633 0.004861 -0.001279 0.009976 -0.037764 15 H -0.000453 -0.001720 0.000266 -0.000218 -0.017354 0.023540 16 C 0.011779 -0.028373 -0.016851 -0.032245 -0.269609 -0.081738 17 H -0.002947 -0.016140 -0.001847 0.002233 -0.027129 0.029027 18 H 0.002750 0.007158 -0.002080 -0.002920 -0.055353 -0.057955 19 H -0.000691 -0.044737 -0.001426 -0.018165 -0.048389 -0.005975 20 O 0.011104 0.058011 -0.011868 0.033740 -0.919091 0.161899 7 8 9 10 11 12 1 H -0.019507 -0.001115 0.014406 -0.002706 0.002335 -0.002552 2 C -0.075281 0.022565 0.003437 -0.005268 0.008867 -0.013973 3 H 0.009054 0.005761 -0.016763 -0.002107 -0.003147 0.002691 4 H -0.007712 0.003205 0.004933 0.001715 0.000565 -0.002741 5 C -0.237354 -0.130084 0.208852 0.020017 0.019474 -0.087312 6 C 0.543824 0.443841 -0.065735 0.016443 -0.113898 0.077898 7 H 0.634406 -0.033928 -0.125353 -0.003919 -0.034224 0.026188 8 H -0.033928 0.513799 -0.042030 0.007898 -0.016429 -0.004901 9 C -0.125353 -0.042030 5.555992 0.429938 0.482099 -0.032434 10 H -0.003919 0.007898 0.429938 0.422099 -0.034135 0.008352 11 H -0.034224 -0.016429 0.482099 -0.034135 0.527328 -0.093448 12 C 0.026188 -0.004901 -0.032434 0.008352 -0.093448 5.804974 13 H 0.002357 -0.007521 0.039495 0.003832 -0.005700 0.366707 14 H -0.001997 -0.005700 0.053588 -0.000588 0.013988 0.275936 15 H 0.002501 0.004357 -0.092373 -0.003968 -0.016482 0.524174 16 C 0.047218 -0.071387 -0.028879 -0.009884 -0.000576 0.020501 17 H 0.006313 0.021546 -0.027247 0.001797 -0.003859 0.024261 18 H 0.002562 -0.037380 0.007321 -0.000076 0.000061 0.000371 19 H 0.000678 -0.007931 0.002172 0.000147 0.000361 0.001605 20 O 0.069769 0.037236 -0.033929 -0.000496 -0.004051 0.005968 13 14 15 16 17 18 1 H 0.000037 -0.000042 -0.000453 0.011779 -0.002947 0.002750 2 C -0.001245 0.005633 -0.001720 -0.028373 -0.016140 0.007158 3 H -0.000095 0.004861 0.000266 -0.016851 -0.001847 -0.002080 4 H -0.000115 -0.001279 -0.000218 -0.032245 0.002233 -0.002920 5 C 0.007434 0.009976 -0.017354 -0.269609 -0.027129 -0.055353 6 C -0.011138 -0.037764 0.023540 -0.081738 0.029027 -0.057955 7 H 0.002357 -0.001997 0.002501 0.047218 0.006313 0.002562 8 H -0.007521 -0.005700 0.004357 -0.071387 0.021546 -0.037380 9 C 0.039495 0.053588 -0.092373 -0.028879 -0.027247 0.007321 10 H 0.003832 -0.000588 -0.003968 -0.009884 0.001797 -0.000076 11 H -0.005700 0.013988 -0.016482 -0.000576 -0.003859 0.000061 12 C 0.366707 0.275936 0.524174 0.020501 0.024261 0.000371 13 H 0.353179 0.016225 -0.013699 0.004213 -0.004440 0.002313 14 H 0.016225 0.406089 -0.043887 -0.007209 -0.011099 -0.002161 15 H -0.013699 -0.043887 0.447299 0.002028 0.004635 -0.000311 16 C 0.004213 -0.007209 0.002028 6.385921 0.222833 0.488145 17 H -0.004440 -0.011099 0.004635 0.222833 0.419853 -0.037637 18 H 0.002313 -0.002161 -0.000311 0.488145 -0.037637 0.402883 19 H 0.000640 0.001238 -0.000252 0.517722 -0.047052 0.019297 20 O -0.000688 -0.000343 0.000935 0.092562 0.004562 0.017460 19 20 1 H -0.000691 0.011104 2 C -0.044737 0.058011 3 H -0.001426 -0.011868 4 H -0.018165 0.033740 5 C -0.048389 -0.919091 6 C -0.005975 0.161899 7 H 0.000678 0.069769 8 H -0.007931 0.037236 9 C 0.002172 -0.033929 10 H 0.000147 -0.000496 11 H 0.000361 -0.004051 12 C 0.001605 0.005968 13 H 0.000640 -0.000688 14 H 0.001238 -0.000343 15 H -0.000252 0.000935 16 C 0.517722 0.092562 17 H -0.047052 0.004562 18 H 0.019297 0.017460 19 H 0.425115 0.020309 20 O 0.020309 9.392172 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003514 0.004068 -0.002843 -0.000170 -0.002246 0.001336 2 C 0.004068 0.039926 -0.015333 0.017254 -0.036009 0.014396 3 H -0.002843 -0.015333 0.009653 -0.007233 0.019293 -0.003976 4 H -0.000170 0.017254 -0.007233 0.018912 -0.029651 0.004205 5 C -0.002246 -0.036009 0.019293 -0.029651 0.268898 -0.029014 6 C 0.001336 0.014396 -0.003976 0.004205 -0.029014 0.063445 7 H 0.000084 0.001255 -0.000142 -0.000041 0.009143 -0.008639 8 H 0.001298 0.010224 -0.002041 0.002371 -0.032530 0.018258 9 C -0.002538 -0.010175 0.004659 -0.002471 0.013748 -0.021937 10 H 0.000581 0.002253 -0.001263 0.000448 -0.006112 0.008566 11 H -0.000539 -0.001692 0.000379 -0.000224 0.005353 -0.009824 12 C 0.000057 0.000927 -0.000099 -0.000060 0.001535 -0.001703 13 H -0.000094 -0.000733 0.000235 -0.000117 -0.000037 -0.002234 14 H -0.000462 -0.003192 0.001008 -0.000502 0.003359 -0.005503 15 H 0.000194 0.001191 -0.000286 0.000150 -0.000841 0.003856 16 C -0.000903 -0.013095 0.003171 -0.007783 -0.069660 -0.014678 17 H 0.001207 0.022154 -0.006510 0.009014 0.053005 0.005716 18 H -0.000314 -0.006659 0.000958 -0.002547 -0.040313 -0.002917 19 H -0.000566 -0.012351 0.003116 -0.008309 -0.040101 -0.003303 20 O -0.000785 0.010187 -0.003735 0.007172 -0.238562 0.023592 7 8 9 10 11 12 1 H 0.000084 0.001298 -0.002538 0.000581 -0.000539 0.000057 2 C 0.001255 0.010224 -0.010175 0.002253 -0.001692 0.000927 3 H -0.000142 -0.002041 0.004659 -0.001263 0.000379 -0.000099 4 H -0.000041 0.002371 -0.002471 0.000448 -0.000224 -0.000060 5 C 0.009143 -0.032530 0.013748 -0.006112 0.005353 0.001535 6 C -0.008639 0.018258 -0.021937 0.008566 -0.009824 -0.001703 7 H -0.004513 -0.012191 0.010035 -0.000472 0.002543 -0.000326 8 H -0.012191 0.066664 -0.022912 0.004142 -0.007010 -0.000914 9 C 0.010035 -0.022912 0.020617 -0.010161 0.008710 0.003798 10 H -0.000472 0.004142 -0.010161 0.005658 -0.003321 -0.000535 11 H 0.002543 -0.007010 0.008710 -0.003321 0.003954 0.001681 12 C -0.000326 -0.000914 0.003798 -0.000535 0.001681 0.000514 13 H 0.000398 -0.003784 0.002443 -0.000749 0.000996 -0.000127 14 H 0.000327 -0.003016 0.003118 -0.002216 0.001309 -0.000227 15 H -0.000346 0.002005 -0.001269 0.001481 -0.000914 -0.001767 16 C 0.002194 -0.023604 0.008931 -0.000777 0.001269 0.000299 17 H -0.001758 0.017134 -0.005584 0.001602 -0.001016 -0.001378 18 H 0.001201 -0.014215 0.003719 -0.000359 0.000568 0.000152 19 H 0.000705 -0.006432 0.002013 -0.000253 0.000260 0.000299 20 O -0.006154 0.008485 -0.004170 0.001692 -0.001139 -0.000932 13 14 15 16 17 18 1 H -0.000094 -0.000462 0.000194 -0.000903 0.001207 -0.000314 2 C -0.000733 -0.003192 0.001191 -0.013095 0.022154 -0.006659 3 H 0.000235 0.001008 -0.000286 0.003171 -0.006510 0.000958 4 H -0.000117 -0.000502 0.000150 -0.007783 0.009014 -0.002547 5 C -0.000037 0.003359 -0.000841 -0.069660 0.053005 -0.040313 6 C -0.002234 -0.005503 0.003856 -0.014678 0.005716 -0.002917 7 H 0.000398 0.000327 -0.000346 0.002194 -0.001758 0.001201 8 H -0.003784 -0.003016 0.002005 -0.023604 0.017134 -0.014215 9 C 0.002443 0.003118 -0.001269 0.008931 -0.005584 0.003719 10 H -0.000749 -0.002216 0.001481 -0.000777 0.001602 -0.000359 11 H 0.000996 0.001309 -0.000914 0.001269 -0.001016 0.000568 12 C -0.000127 -0.000227 -0.001767 0.000299 -0.001378 0.000152 13 H 0.001283 0.001521 -0.001328 0.002833 -0.001925 0.001085 14 H 0.001521 0.004521 -0.002815 0.003102 -0.002033 0.000796 15 H -0.001328 -0.002815 0.002489 -0.001927 0.000974 -0.000499 16 C 0.002833 0.003102 -0.001927 0.182955 -0.073677 0.041158 17 H -0.001925 -0.002033 0.000974 -0.073677 0.070762 -0.031443 18 H 0.001085 0.000796 -0.000499 0.041158 -0.031443 0.022052 19 H 0.000415 0.000528 -0.000250 0.042486 -0.035787 0.018689 20 O 0.000061 -0.000297 0.000033 0.041687 -0.021203 0.020760 19 20 1 H -0.000566 -0.000785 2 C -0.012351 0.010187 3 H 0.003116 -0.003735 4 H -0.008309 0.007172 5 C -0.040101 -0.238562 6 C -0.003303 0.023592 7 H 0.000705 -0.006154 8 H -0.006432 0.008485 9 C 0.002013 -0.004170 10 H -0.000253 0.001692 11 H 0.000260 -0.001139 12 C 0.000299 -0.000932 13 H 0.000415 0.000061 14 H 0.000528 -0.000297 15 H -0.000250 0.000033 16 C 0.042486 0.041687 17 H -0.035787 -0.021203 18 H 0.018689 0.020760 19 H 0.024658 0.023648 20 O 0.023648 1.083131 Mulliken charges and spin densities: 1 2 1 H 0.304291 0.000878 2 C -1.267025 0.024598 3 H 0.348146 -0.000991 4 H 0.177256 0.000418 5 C 1.966006 -0.150741 6 C -0.648807 0.039643 7 H 0.194404 -0.006696 8 H 0.298196 0.001932 9 C -0.337490 0.000573 10 H 0.150908 0.000204 11 H 0.270872 0.001342 12 C -0.902267 0.001192 13 H 0.248208 0.000143 14 H 0.324533 -0.000674 15 H 0.180982 0.000130 16 C -1.246171 0.123981 17 H 0.442337 -0.000744 18 H 0.245550 0.011874 19 H 0.185333 0.009466 20 O -0.935263 0.943474 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.437331 0.024903 5 C 1.966006 -0.150741 6 C -0.156207 0.034879 9 C 0.084290 0.002118 12 C -0.148544 0.000791 16 C -0.372951 0.144576 20 O -0.935263 0.943474 Electronic spatial extent (au): = 913.8921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8858 Y= 0.6261 Z= 0.9624 Tot= 2.2078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5034 YY= -44.5641 ZZ= -46.3939 XY= 1.9866 XZ= 2.7780 YZ= -0.6102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3496 YY= 2.5897 ZZ= 0.7599 XY= 1.9866 XZ= 2.7780 YZ= -0.6102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9754 YYY= -3.2003 ZZZ= -2.4485 XYY= 4.4717 XXY= 3.0391 XXZ= 5.2430 XZZ= -0.2441 YZZ= 1.1601 YYZ= -1.5331 XYZ= -1.2629 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.6847 YYYY= -276.4273 ZZZZ= -242.0208 XXXY= 13.3760 XXXZ= 8.8806 YYYX= -2.2125 YYYZ= 0.8870 ZZZX= -1.3444 ZZZY= -1.4493 XXYY= -165.4955 XXZZ= -161.6484 YYZZ= -83.7728 XXYZ= -0.6370 YYXZ= -0.6589 ZZXY= 1.2374 N-N= 3.270692703868D+02 E-N=-1.378418351780D+03 KE= 3.094574673072D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00031 -1.39871 -0.49910 -0.46656 2 C(13) 0.00857 9.63397 3.43764 3.21355 3 H(1) -0.00002 -0.08551 -0.03051 -0.02852 4 H(1) -0.00022 -0.99154 -0.35380 -0.33074 5 C(13) -0.02767 -31.10554 -11.09923 -10.37569 6 C(13) 0.01320 14.84469 5.29696 4.95166 7 H(1) -0.00068 -3.03500 -1.08296 -1.01237 8 H(1) -0.00046 -2.07544 -0.74057 -0.69229 9 C(13) 0.00043 0.47977 0.17119 0.16003 10 H(1) 0.00005 0.20486 0.07310 0.06834 11 H(1) 0.00041 1.83963 0.65642 0.61363 12 C(13) -0.00014 -0.15690 -0.05598 -0.05233 13 H(1) -0.00001 -0.03016 -0.01076 -0.01006 14 H(1) -0.00001 -0.04686 -0.01672 -0.01563 15 H(1) 0.00002 0.08427 0.03007 0.02811 16 C(13) 0.07193 80.86414 28.85433 26.97337 17 H(1) 0.00820 36.63365 13.07180 12.21967 18 H(1) -0.00143 -6.41375 -2.28858 -2.13940 19 H(1) -0.00127 -5.67637 -2.02547 -1.89343 20 O(17) 0.03071 -18.61819 -6.64343 -6.21036 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004973 -0.001634 0.006607 2 Atom -0.014311 -0.017406 0.031718 3 Atom -0.000525 -0.003776 0.004301 4 Atom -0.006672 -0.007003 0.013675 5 Atom 0.001349 0.025751 -0.027100 6 Atom 0.036168 -0.021407 -0.014761 7 Atom 0.009671 -0.000553 -0.009118 8 Atom 0.008350 -0.006463 -0.001887 9 Atom 0.009943 -0.004872 -0.005071 10 Atom 0.002945 -0.001802 -0.001144 11 Atom 0.002961 -0.001343 -0.001618 12 Atom 0.002858 -0.001195 -0.001664 13 Atom 0.002647 -0.001020 -0.001626 14 Atom 0.002684 -0.001311 -0.001373 15 Atom 0.001688 -0.000806 -0.000881 16 Atom -0.058368 0.126334 -0.067966 17 Atom 0.004597 -0.000634 -0.003963 18 Atom -0.009066 0.010266 -0.001200 19 Atom -0.004293 0.012469 -0.008176 20 Atom -1.595906 3.320057 -1.724151 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002550 -0.005878 -0.007250 2 Atom 0.000239 -0.010047 -0.007128 3 Atom -0.000936 -0.005652 -0.000025 4 Atom 0.000057 0.000894 0.001163 5 Atom 0.000577 -0.028079 0.000832 6 Atom 0.008059 0.017930 0.003361 7 Atom 0.010738 0.003793 0.003959 8 Atom -0.001345 0.008083 -0.001207 9 Atom 0.001208 -0.002269 -0.000135 10 Atom 0.001721 -0.002435 -0.000934 11 Atom 0.001243 0.000242 0.000468 12 Atom -0.000781 -0.000927 0.000453 13 Atom -0.001186 0.000306 0.000003 14 Atom -0.000987 -0.001921 0.000538 15 Atom -0.000243 -0.000550 0.000110 16 Atom -0.047031 -0.004771 0.021337 17 Atom -0.006245 -0.010091 0.003708 18 Atom -0.010529 0.001805 -0.010862 19 Atom 0.005726 0.003474 0.013871 20 Atom 0.918530 -0.092805 -0.476406 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0075 -4.012 -1.432 -1.338 0.8691 0.1873 0.4578 1 H(1) Bbb -0.0056 -2.963 -1.057 -0.988 -0.3657 0.8665 0.3398 Bcc 0.0131 6.975 2.489 2.327 -0.3330 -0.4627 0.8216 Baa -0.0189 -2.541 -0.907 -0.848 0.3991 0.8937 0.2049 2 C(13) Bbb -0.0158 -2.124 -0.758 -0.708 0.8949 -0.4283 0.1249 Bcc 0.0348 4.665 1.664 1.556 -0.1994 -0.1336 0.9708 Baa -0.0049 -2.590 -0.924 -0.864 0.6798 0.6002 0.4214 3 H(1) Bbb -0.0032 -1.708 -0.609 -0.570 -0.4819 0.7987 -0.3604 Bcc 0.0081 4.298 1.533 1.434 -0.5528 0.0420 0.8322 Baa -0.0071 -3.771 -1.346 -1.258 -0.0202 0.9983 -0.0551 4 H(1) Bbb -0.0067 -3.581 -1.278 -1.194 0.9988 0.0178 -0.0448 Bcc 0.0138 7.352 2.623 2.452 0.0438 0.0560 0.9975 Baa -0.0444 -5.954 -2.124 -1.986 0.5235 -0.0144 0.8519 5 C(13) Bbb 0.0186 2.496 0.891 0.833 0.8519 -0.0079 -0.5236 Bcc 0.0258 3.458 1.234 1.153 0.0142 0.9999 0.0082 Baa -0.0228 -3.063 -1.093 -1.022 -0.0289 0.9439 -0.3291 6 C(13) Bbb -0.0202 -2.710 -0.967 -0.904 -0.3279 0.3020 0.8951 Bcc 0.0430 5.773 2.060 1.926 0.9443 0.1338 0.3008 Baa -0.0107 -5.700 -2.034 -1.901 0.0412 -0.4012 0.9151 7 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 -0.5659 0.7454 0.3523 Bcc 0.0175 9.347 3.335 3.118 0.8234 0.5323 0.1964 Baa -0.0069 -3.688 -1.316 -1.230 -0.2151 0.8129 0.5413 8 H(1) Bbb -0.0060 -3.226 -1.151 -1.076 -0.4406 -0.5754 0.6890 Bcc 0.0130 6.914 2.467 2.306 0.8716 -0.0903 0.4819 Baa -0.0054 -0.726 -0.259 -0.242 0.1530 -0.0967 0.9835 9 C(13) Bbb -0.0050 -0.666 -0.238 -0.222 -0.0640 0.9921 0.1075 Bcc 0.0104 1.392 0.497 0.464 0.9862 0.0794 -0.1456 Baa -0.0025 -1.314 -0.469 -0.438 0.0024 0.8141 0.5807 10 H(1) Bbb -0.0022 -1.178 -0.420 -0.393 0.5008 -0.5036 0.7039 Bcc 0.0047 2.492 0.889 0.831 0.8655 0.2891 -0.4089 Baa -0.0020 -1.093 -0.390 -0.365 -0.1426 0.7092 -0.6905 11 H(1) Bbb -0.0013 -0.678 -0.242 -0.226 -0.2333 0.6539 0.7197 Bcc 0.0033 1.771 0.632 0.591 0.9619 0.2637 0.0722 Baa -0.0020 -0.266 -0.095 -0.089 0.1061 -0.4151 0.9036 12 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.2560 0.8895 0.3786 Bcc 0.0032 0.430 0.154 0.144 0.9608 -0.1911 -0.2006 Baa -0.0017 -0.892 -0.318 -0.297 -0.1377 -0.2547 0.9572 13 H(1) Bbb -0.0013 -0.717 -0.256 -0.239 0.2533 0.9252 0.2827 Bcc 0.0030 1.609 0.574 0.537 0.9575 -0.2813 0.0629 Baa -0.0022 -1.156 -0.412 -0.386 0.3235 -0.2070 0.9233 14 H(1) Bbb -0.0015 -0.817 -0.292 -0.273 0.2766 0.9538 0.1169 Bcc 0.0037 1.973 0.704 0.658 0.9049 -0.2176 -0.3658 Baa -0.0010 -0.541 -0.193 -0.180 0.1631 -0.3075 0.9375 15 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.1545 0.9464 0.2836 Bcc 0.0018 0.974 0.348 0.325 0.9744 -0.0985 -0.2019 Baa -0.0704 -9.449 -3.372 -3.152 -0.3725 -0.1876 0.9089 16 C(13) Bbb -0.0695 -9.327 -3.328 -3.111 0.8986 0.1718 0.4038 Bcc 0.1399 18.776 6.700 6.263 -0.2319 0.9671 0.1046 Baa -0.0107 -5.688 -2.030 -1.897 0.5643 0.0467 0.8243 17 H(1) Bbb -0.0040 -2.160 -0.771 -0.720 0.3294 0.9028 -0.2766 Bcc 0.0147 7.848 2.800 2.618 0.7571 -0.4275 -0.4940 Baa -0.0145 -7.725 -2.756 -2.577 0.8347 0.4764 0.2763 18 H(1) Bbb -0.0058 -3.082 -1.100 -1.028 -0.4436 0.2843 0.8499 Bcc 0.0203 10.807 3.856 3.605 -0.3264 0.8320 -0.4487 Baa -0.0152 -8.096 -2.889 -2.701 -0.0555 -0.4386 0.8970 19 H(1) Bbb -0.0060 -3.208 -1.145 -1.070 0.9657 -0.2517 -0.0633 Bcc 0.0212 11.304 4.034 3.771 0.2535 0.8627 0.4376 Baa -1.7729 128.286 45.775 42.791 0.5192 -0.0137 0.8546 20 O(17) Bbb -1.7580 127.207 45.391 42.432 0.8361 -0.1992 -0.5111 Bcc 3.5309 -255.493 -91.166 -85.223 0.1772 0.9799 -0.0920 --------------------------------------------------------------------------------- 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 -0.000347719 0.003752127 -0.000682543 2 6 -0.000067701 -0.000013257 -0.001237776 3 1 0.002271897 -0.000790544 -0.002707887 4 1 -0.003205235 -0.000860192 -0.001971460 5 6 0.002537301 0.000315053 -0.002150539 6 6 0.000152562 0.000292071 0.001196812 7 1 -0.000875127 0.003558659 0.001259204 8 1 0.000275913 -0.001295480 0.003524357 9 6 0.000518092 0.000198142 -0.000337520 10 1 0.000164542 0.002334315 -0.003179079 11 1 0.002601266 0.002422154 0.002532114 12 6 0.000645115 -0.000346288 -0.000455180 13 1 0.000796873 -0.002569479 0.003119518 14 1 -0.001015367 -0.002426330 -0.002631176 15 1 0.004123245 0.000366556 -0.001283620 16 6 -0.000438739 -0.002206756 0.000111278 17 1 0.002474160 -0.001762480 -0.001815913 18 1 -0.000076417 -0.001656193 0.003350620 19 1 -0.003036789 -0.001710106 -0.001299727 20 8 -0.007497872 0.002398027 0.004658516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007497872 RMS 0.002238237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009144635 RMS 0.002509821 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00301 Eigenvalues --- 0.02831 0.03029 0.03797 0.04618 0.04679 Eigenvalues --- 0.05293 0.05399 0.05509 0.05554 0.05610 Eigenvalues --- 0.05712 0.06244 0.07671 0.09021 0.09371 Eigenvalues --- 0.12713 0.12943 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18277 0.18736 0.21962 0.22031 Eigenvalues --- 0.26545 0.26968 0.28411 0.28447 0.28955 Eigenvalues --- 0.33809 0.33875 0.33888 0.33889 0.33937 Eigenvalues --- 0.34045 0.34104 0.34153 0.34162 0.34262 Eigenvalues --- 0.34348 0.34414 0.34466 0.47827 RFO step: Lambda=-2.38218135D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07008302 RMS(Int)= 0.00101557 Iteration 2 RMS(Cart)= 0.00137933 RMS(Int)= 0.00005096 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07155 -0.00378 0.00000 -0.01100 -0.01100 2.06055 R2 2.07057 -0.00349 0.00000 -0.01014 -0.01014 2.06043 R3 2.06890 -0.00382 0.00000 -0.01106 -0.01106 2.05784 R4 2.91172 -0.00699 0.00000 -0.02437 -0.02437 2.88735 R5 2.94451 -0.00859 0.00000 -0.03157 -0.03157 2.91294 R6 2.95433 -0.00737 0.00000 -0.02751 -0.02751 2.92682 R7 2.62124 -0.00914 0.00000 -0.01903 -0.01903 2.60221 R8 2.07519 -0.00386 0.00000 -0.01130 -0.01130 2.06389 R9 2.07541 -0.00371 0.00000 -0.01089 -0.01089 2.06452 R10 2.91250 -0.00798 0.00000 -0.02787 -0.02787 2.88462 R11 2.07518 -0.00391 0.00000 -0.01145 -0.01145 2.06373 R12 2.07654 -0.00436 0.00000 -0.01281 -0.01281 2.06373 R13 2.90097 -0.00663 0.00000 -0.02272 -0.02272 2.87824 R14 2.07437 -0.00406 0.00000 -0.01188 -0.01188 2.06250 R15 2.07073 -0.00362 0.00000 -0.01053 -0.01053 2.06020 R16 2.07255 -0.00432 0.00000 -0.01261 -0.01261 2.05994 R17 2.06551 -0.00350 0.00000 -0.01008 -0.01008 2.05543 R18 2.06637 -0.00369 0.00000 -0.01066 -0.01066 2.05571 R19 2.06746 -0.00368 0.00000 -0.01065 -0.01065 2.05681 A1 1.88838 0.00069 0.00000 0.00262 0.00259 1.89097 A2 1.88741 0.00068 0.00000 0.00658 0.00658 1.89399 A3 1.92644 -0.00043 0.00000 -0.00232 -0.00233 1.92411 A4 1.89573 0.00076 0.00000 0.00403 0.00401 1.89974 A5 1.94999 -0.00124 0.00000 -0.00884 -0.00886 1.94113 A6 1.91447 -0.00037 0.00000 -0.00142 -0.00143 1.91305 A7 1.97936 -0.00084 0.00000 -0.00879 -0.00886 1.97050 A8 1.92200 0.00054 0.00000 -0.00211 -0.00223 1.91977 A9 1.92776 0.00026 0.00000 0.00707 0.00709 1.93485 A10 1.96390 -0.00047 0.00000 -0.00766 -0.00773 1.95616 A11 1.88604 0.00064 0.00000 0.00861 0.00865 1.89468 A12 1.77346 -0.00002 0.00000 0.00510 0.00512 1.77858 A13 1.84422 0.00164 0.00000 0.01088 0.01098 1.85519 A14 1.88197 0.00115 0.00000 -0.00257 -0.00276 1.87921 A15 2.08058 -0.00488 0.00000 -0.02495 -0.02503 2.05555 A16 1.85001 -0.00042 0.00000 0.00922 0.00917 1.85918 A17 1.87435 0.00135 0.00000 0.01000 0.01007 1.88442 A18 1.91869 0.00154 0.00000 0.00172 0.00148 1.92017 A19 1.91606 0.00100 0.00000 -0.00215 -0.00232 1.91374 A20 1.85712 0.00110 0.00000 0.00864 0.00872 1.86585 A21 2.03998 -0.00371 0.00000 -0.01906 -0.01913 2.02085 A22 1.84106 -0.00037 0.00000 0.00659 0.00658 1.84765 A23 1.91053 0.00092 0.00000 -0.00226 -0.00243 1.90811 A24 1.88792 0.00136 0.00000 0.01145 0.01151 1.89943 A25 1.94329 -0.00054 0.00000 -0.00349 -0.00351 1.93978 A26 1.96335 -0.00109 0.00000 -0.00797 -0.00798 1.95537 A27 1.92728 -0.00002 0.00000 0.00133 0.00133 1.92862 A28 1.88073 0.00061 0.00000 0.00113 0.00110 1.88183 A29 1.87758 0.00055 0.00000 0.00584 0.00585 1.88343 A30 1.86779 0.00060 0.00000 0.00401 0.00401 1.87180 A31 1.90318 -0.00057 0.00000 -0.00412 -0.00413 1.89905 A32 1.92944 -0.00053 0.00000 -0.00333 -0.00334 1.92611 A33 1.92216 -0.00045 0.00000 -0.00215 -0.00215 1.92001 A34 1.90600 0.00042 0.00000 0.00135 0.00134 1.90734 A35 1.89951 0.00052 0.00000 0.00334 0.00334 1.90285 A36 1.90322 0.00064 0.00000 0.00504 0.00504 1.90826 D1 0.95561 0.00023 0.00000 0.00593 0.00593 0.96154 D2 -3.10932 -0.00062 0.00000 -0.01301 -0.01300 -3.12232 D3 -1.16442 -0.00020 0.00000 -0.00425 -0.00424 -1.16866 D4 -1.14642 0.00047 0.00000 0.01008 0.01007 -1.13635 D5 1.07184 -0.00038 0.00000 -0.00886 -0.00886 1.06298 D6 3.01673 0.00004 0.00000 -0.00010 -0.00010 3.01663 D7 3.03356 0.00057 0.00000 0.01172 0.01171 3.04528 D8 -1.03137 -0.00028 0.00000 -0.00722 -0.00722 -1.03859 D9 0.91353 0.00014 0.00000 0.00154 0.00154 0.91507 D10 -1.35715 0.00006 0.00000 -0.01479 -0.01475 -1.37190 D11 2.95367 -0.00074 0.00000 -0.02925 -0.02918 2.92449 D12 0.75169 -0.00003 0.00000 -0.00914 -0.00918 0.74251 D13 2.72992 0.00040 0.00000 0.00172 0.00171 2.73163 D14 0.75755 -0.00039 0.00000 -0.01274 -0.01272 0.74483 D15 -1.44443 0.00031 0.00000 0.00737 0.00728 -1.43715 D16 0.78610 0.00030 0.00000 -0.00538 -0.00537 0.78073 D17 -1.18627 -0.00050 0.00000 -0.01985 -0.01980 -1.20607 D18 2.89494 0.00021 0.00000 0.00026 0.00020 2.89514 D19 -1.05659 0.00044 0.00000 0.00536 0.00536 -1.05122 D20 3.13098 0.00062 0.00000 0.00836 0.00835 3.13933 D21 1.02662 0.00046 0.00000 0.00562 0.00562 1.03224 D22 1.17025 -0.00061 0.00000 -0.01407 -0.01406 1.15619 D23 -0.92537 -0.00043 0.00000 -0.01108 -0.01107 -0.93644 D24 -3.02972 -0.00059 0.00000 -0.01381 -0.01380 -3.04353 D25 -3.10000 -0.00007 0.00000 -0.00447 -0.00447 -3.10447 D26 1.08757 0.00011 0.00000 -0.00148 -0.00149 1.08608 D27 -1.01679 -0.00005 0.00000 -0.00421 -0.00422 -1.02101 D28 -1.00423 -0.00010 0.00000 -0.05484 -0.05483 -1.05906 D29 -2.98837 -0.00072 0.00000 -0.06600 -0.06598 -3.05434 D30 1.18452 -0.00093 0.00000 -0.07511 -0.07505 1.10948 D31 1.08936 -0.00013 0.00000 -0.04913 -0.04918 1.04018 D32 -0.89477 -0.00075 0.00000 -0.06029 -0.06033 -0.95510 D33 -3.00507 -0.00096 0.00000 -0.06940 -0.06940 -3.07447 D34 3.09448 0.00090 0.00000 -0.03191 -0.03194 3.06254 D35 1.11035 0.00028 0.00000 -0.04307 -0.04309 1.06726 D36 -0.99995 0.00007 0.00000 -0.05219 -0.05216 -1.05210 D37 0.88562 -0.00003 0.00000 -0.00380 -0.00384 0.88179 D38 -1.22757 0.00034 0.00000 0.00286 0.00281 -1.22476 D39 2.97022 0.00031 0.00000 0.00214 0.00210 2.97232 D40 3.07714 -0.00080 0.00000 -0.02393 -0.02390 3.05324 D41 0.96394 -0.00043 0.00000 -0.01726 -0.01725 0.94670 D42 -1.12145 -0.00046 0.00000 -0.01799 -0.01796 -1.13941 D43 -1.20836 -0.00002 0.00000 -0.01116 -0.01113 -1.21950 D44 2.96163 0.00035 0.00000 -0.00449 -0.00448 2.95714 D45 0.87624 0.00031 0.00000 -0.00522 -0.00520 0.87103 Item Value Threshold Converged? Maximum Force 0.009145 0.000450 NO RMS Force 0.002510 0.000300 NO Maximum Displacement 0.260216 0.001800 NO RMS Displacement 0.070189 0.001200 NO Predicted change in Energy=-1.238872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.928458 -1.599871 1.458488 2 6 0 0.915170 -0.511008 1.402206 3 1 0 0.050927 -0.149091 1.959813 4 1 0 1.821085 -0.129395 1.870740 5 6 0 0.861914 -0.057609 -0.055920 6 6 0 -0.322652 -0.667743 -0.830937 7 1 0 -0.029725 -1.688954 -1.084195 8 1 0 -0.414226 -0.127338 -1.775993 9 6 0 -1.677042 -0.726592 -0.129298 10 1 0 -1.596752 -1.335783 0.773517 11 1 0 -2.355737 -1.265613 -0.793723 12 6 0 -2.299406 0.618012 0.223605 13 1 0 -2.312176 1.284764 -0.640391 14 1 0 -1.758588 1.121199 1.025402 15 1 0 -3.327678 0.486101 0.560526 16 6 0 0.871290 1.489387 -0.130170 17 1 0 0.000470 1.871093 0.398073 18 1 0 0.835813 1.818748 -1.166339 19 1 0 1.771420 1.879405 0.341323 20 8 0 2.028305 -0.380611 -0.712744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090397 0.000000 3 H 1.768092 1.090332 0.000000 4 H 1.768907 1.088961 1.772507 0.000000 5 C 2.162505 1.527920 2.174683 2.153411 0.000000 6 C 2.770488 2.558065 2.863013 3.490628 1.541464 7 H 2.718692 2.909050 3.412281 3.819602 2.124537 8 H 3.799081 3.466330 3.764715 4.277298 2.142906 9 C 3.173690 3.018533 2.771960 4.073535 2.626636 10 H 2.629755 2.717582 2.351676 3.786935 2.892530 11 H 3.996263 4.011280 3.823690 5.082932 3.515239 12 C 4.106464 3.605175 3.021081 4.500013 3.244771 13 H 4.819556 4.220517 3.794898 5.038797 3.495485 14 H 3.848636 3.155164 2.400229 3.884925 3.070158 15 H 4.824138 4.438965 3.711663 5.348388 4.269462 16 C 3.474279 2.520254 2.779502 2.743393 1.548805 17 H 3.746095 2.742146 2.553961 3.079827 2.160575 18 H 4.311062 3.468643 3.776408 3.740304 2.180465 19 H 3.750200 2.751856 3.113583 2.525244 2.176471 20 O 2.722224 2.393551 3.332594 2.603927 1.377032 6 7 8 9 10 6 C 0.000000 7 H 1.092162 0.000000 8 H 1.092499 1.750734 0.000000 9 C 1.526477 2.133453 2.159957 0.000000 10 H 2.154967 2.455891 3.059200 1.092078 0.000000 11 H 2.119498 2.382000 2.455604 1.092077 1.742763 12 C 2.583172 3.490542 2.847427 1.523101 2.147892 13 H 2.794064 3.774856 2.624088 2.170291 3.062390 14 H 2.950969 3.916162 3.348726 2.180438 2.475155 15 H 3.506808 4.279306 3.784683 2.161268 2.522049 16 C 2.563158 3.438581 2.641038 3.377063 3.858686 17 H 2.839112 3.856418 2.981990 3.136898 3.602239 18 H 2.763543 3.613845 2.391971 3.724063 4.430742 19 H 3.499613 4.243749 3.645147 4.347941 4.676410 20 O 2.371373 2.466825 2.675931 3.766923 4.032662 11 12 13 14 15 11 H 0.000000 12 C 2.141535 0.000000 13 H 2.555353 1.091426 0.000000 14 H 3.059848 1.090211 1.762975 0.000000 15 H 2.418090 1.090073 1.763890 1.755421 0.000000 16 C 4.294651 3.307228 3.230580 2.896060 4.372067 17 H 4.100124 2.624896 2.602023 2.012503 3.608485 18 H 4.454000 3.633635 3.235984 3.467163 4.700283 19 H 5.311581 4.263402 4.241830 3.674751 5.290571 20 O 4.473211 4.539061 4.649568 4.429124 5.573056 16 17 18 19 20 16 C 0.000000 17 H 1.087688 0.000000 18 H 1.087835 1.774238 0.000000 19 H 1.088419 1.771878 1.775412 0.000000 20 O 2.274856 3.227413 2.542630 2.506934 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.902426 -1.507889 1.567437 2 6 0 0.894463 -0.424685 1.442652 3 1 0 0.024010 -0.025581 1.964047 4 1 0 1.795309 -0.017328 1.899129 5 6 0 0.863525 -0.063726 -0.041696 6 6 0 -0.312601 -0.717515 -0.793627 7 1 0 -0.020413 -1.753588 -0.978008 8 1 0 -0.388678 -0.237326 -1.771985 9 6 0 -1.676919 -0.727676 -0.109035 10 1 0 -1.611820 -1.279134 0.831333 11 1 0 -2.348481 -1.305195 -0.747868 12 6 0 -2.298558 0.638495 0.149768 13 1 0 -2.296448 1.249620 -0.754517 14 1 0 -1.766931 1.189342 0.925977 15 1 0 -3.331989 0.531407 0.479636 16 6 0 0.880384 1.475497 -0.212882 17 1 0 0.003849 1.892525 0.277873 18 1 0 0.860796 1.739146 -1.268102 19 1 0 1.775440 1.891447 0.245938 20 8 0 2.037645 -0.431223 -0.660246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8823510 1.7590281 1.6881149 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.4659472366 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 = 331.4521081177 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.47D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999446 0.032441 0.007432 0.000775 Ang= 3.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647583597 A.U. after 18 cycles NFock= 18 Conv=0.41D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.000007367 0.000039472 0.000220317 2 6 0.000443568 -0.000290142 0.000983144 3 1 0.000598060 -0.000186337 0.000313685 4 1 -0.000101591 -0.000112513 0.000212405 5 6 0.002075072 -0.000601129 -0.000850970 6 6 -0.000108893 -0.000203670 -0.000989197 7 1 0.000081642 0.000153533 -0.000142324 8 1 -0.000283541 -0.000480825 -0.000347973 9 6 -0.000181394 -0.000456205 0.000144215 10 1 -0.000252169 -0.000350824 -0.000313913 11 1 -0.000248912 0.000169257 0.000338676 12 6 -0.001784722 -0.000027338 0.000180665 13 1 -0.000019987 0.000194450 0.000128522 14 1 -0.001170929 -0.000489369 0.000007874 15 1 -0.000004536 0.000339196 -0.000033147 16 6 0.000412994 0.000894737 0.000099777 17 1 0.001550145 0.000406390 -0.000700163 18 1 0.000063370 0.000276757 0.000016675 19 1 0.000044932 0.000207535 -0.000107243 20 8 -0.001120475 0.000517025 0.000838974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075072 RMS 0.000590466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006603836 RMS 0.001280824 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.87D-04 DEPred=-1.24D-03 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1310D-01 Trust test= 6.35D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00230 0.00230 0.00251 0.00299 Eigenvalues --- 0.03022 0.03215 0.04125 0.04674 0.04880 Eigenvalues --- 0.05382 0.05475 0.05507 0.05590 0.05632 Eigenvalues --- 0.05753 0.06201 0.07612 0.08828 0.09116 Eigenvalues --- 0.12574 0.12766 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16133 0.18071 0.18562 0.21975 0.22222 Eigenvalues --- 0.26596 0.27594 0.28353 0.28768 0.31591 Eigenvalues --- 0.33808 0.33828 0.33888 0.33897 0.33921 Eigenvalues --- 0.34012 0.34085 0.34155 0.34224 0.34271 Eigenvalues --- 0.34323 0.34395 0.38025 0.46482 RFO step: Lambda=-7.92145032D-04 EMin= 2.18483296D-03 Quartic linear search produced a step of -0.25959. Iteration 1 RMS(Cart)= 0.09647022 RMS(Int)= 0.00261776 Iteration 2 RMS(Cart)= 0.00371974 RMS(Int)= 0.00002113 Iteration 3 RMS(Cart)= 0.00000649 RMS(Int)= 0.00002059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06055 -0.00003 0.00286 -0.00611 -0.00325 2.05730 R2 2.06043 -0.00037 0.00263 -0.00638 -0.00375 2.05668 R3 2.05784 -0.00003 0.00287 -0.00615 -0.00328 2.05456 R4 2.88735 0.00185 0.00633 -0.00868 -0.00235 2.88500 R5 2.91294 0.00403 0.00820 -0.00649 0.00171 2.91465 R6 2.92682 0.00183 0.00714 -0.01013 -0.00299 2.92383 R7 2.60221 -0.00147 0.00494 -0.01268 -0.00774 2.59447 R8 2.06389 -0.00009 0.00293 -0.00641 -0.00347 2.06041 R9 2.06452 0.00009 0.00283 -0.00580 -0.00297 2.06155 R10 2.88462 0.00348 0.00724 -0.00641 0.00083 2.88545 R11 2.06373 -0.00008 0.00297 -0.00648 -0.00350 2.06022 R12 2.06373 -0.00013 0.00333 -0.00734 -0.00401 2.05972 R13 2.87824 0.00130 0.00590 -0.00925 -0.00335 2.87490 R14 2.06250 0.00002 0.00308 -0.00649 -0.00341 2.05909 R15 2.06020 -0.00080 0.00273 -0.00751 -0.00477 2.05543 R16 2.05994 -0.00005 0.00327 -0.00703 -0.00376 2.05618 R17 2.05543 -0.00144 0.00262 -0.00859 -0.00597 2.04946 R18 2.05571 0.00006 0.00277 -0.00572 -0.00296 2.05275 R19 2.05681 0.00007 0.00276 -0.00571 -0.00295 2.05386 A1 1.89097 -0.00034 -0.00067 0.00051 -0.00015 1.89081 A2 1.89399 -0.00023 -0.00171 0.00222 0.00051 1.89450 A3 1.92411 0.00016 0.00061 -0.00042 0.00018 1.92429 A4 1.89974 -0.00048 -0.00104 -0.00026 -0.00130 1.89844 A5 1.94113 0.00070 0.00230 -0.00154 0.00077 1.94189 A6 1.91305 0.00016 0.00037 -0.00040 -0.00003 1.91302 A7 1.97050 0.00008 0.00230 0.00117 0.00342 1.97391 A8 1.91977 -0.00028 0.00058 0.00311 0.00365 1.92342 A9 1.93485 0.00005 -0.00184 -0.00228 -0.00412 1.93074 A10 1.95616 0.00148 0.00201 0.00759 0.00958 1.96574 A11 1.89468 -0.00055 -0.00225 -0.00280 -0.00502 1.88966 A12 1.77858 -0.00087 -0.00133 -0.00782 -0.00913 1.76945 A13 1.85519 -0.00224 -0.00285 -0.00696 -0.00976 1.84544 A14 1.87921 -0.00161 0.00072 0.00248 0.00310 1.88231 A15 2.05555 0.00660 0.00650 0.01068 0.01713 2.07269 A16 1.85918 0.00075 -0.00238 -0.00173 -0.00410 1.85508 A17 1.88442 -0.00219 -0.00262 -0.00854 -0.01110 1.87332 A18 1.92017 -0.00175 -0.00038 0.00261 0.00213 1.92230 A19 1.91374 -0.00135 0.00060 0.00040 0.00098 1.91472 A20 1.86585 -0.00147 -0.00226 -0.00325 -0.00550 1.86035 A21 2.02085 0.00501 0.00497 0.00828 0.01324 2.03409 A22 1.84765 0.00056 -0.00171 -0.00205 -0.00377 1.84388 A23 1.90811 -0.00120 0.00063 0.00063 0.00124 1.90934 A24 1.89943 -0.00190 -0.00299 -0.00506 -0.00803 1.89140 A25 1.93978 0.00026 0.00091 0.00015 0.00107 1.94085 A26 1.95537 0.00042 0.00207 -0.00249 -0.00042 1.95495 A27 1.92862 0.00022 -0.00035 0.00077 0.00042 1.92904 A28 1.88183 -0.00009 -0.00028 0.00195 0.00168 1.88351 A29 1.88343 -0.00027 -0.00152 0.00193 0.00041 1.88384 A30 1.87180 -0.00059 -0.00104 -0.00221 -0.00325 1.86855 A31 1.89905 0.00137 0.00107 0.00473 0.00581 1.90486 A32 1.92611 0.00014 0.00087 -0.00134 -0.00047 1.92563 A33 1.92001 -0.00004 0.00056 -0.00206 -0.00150 1.91851 A34 1.90734 -0.00056 -0.00035 -0.00050 -0.00084 1.90650 A35 1.90285 -0.00064 -0.00087 -0.00088 -0.00175 1.90110 A36 1.90826 -0.00028 -0.00131 0.00006 -0.00125 1.90701 D1 0.96154 -0.00077 -0.00154 -0.01777 -0.01931 0.94224 D2 -3.12232 0.00102 0.00338 -0.00438 -0.00101 -3.12333 D3 -1.16866 -0.00016 0.00110 -0.01329 -0.01219 -1.18085 D4 -1.13635 -0.00091 -0.00261 -0.01713 -0.01974 -1.15608 D5 1.06298 0.00089 0.00230 -0.00374 -0.00144 1.06154 D6 3.01663 -0.00029 0.00003 -0.01264 -0.01262 3.00401 D7 3.04528 -0.00086 -0.00304 -0.01555 -0.01858 3.02669 D8 -1.03859 0.00093 0.00187 -0.00216 -0.00029 -1.03887 D9 0.91507 -0.00024 -0.00040 -0.01106 -0.01146 0.90360 D10 -1.37190 -0.00025 0.00383 -0.10083 -0.09699 -1.46889 D11 2.92449 0.00070 0.00758 -0.09667 -0.08907 2.83542 D12 0.74251 -0.00053 0.00238 -0.11047 -0.10810 0.63441 D13 2.73163 -0.00111 -0.00044 -0.11199 -0.11244 2.61919 D14 0.74483 -0.00017 0.00330 -0.10783 -0.10452 0.64030 D15 -1.43715 -0.00139 -0.00189 -0.12163 -0.12355 -1.56070 D16 0.78073 -0.00053 0.00139 -0.10499 -0.10359 0.67714 D17 -1.20607 0.00042 0.00514 -0.10083 -0.09567 -1.30174 D18 2.89514 -0.00081 -0.00005 -0.11463 -0.11470 2.78044 D19 -1.05122 -0.00037 -0.00139 0.00611 0.00470 -1.04652 D20 3.13933 -0.00062 -0.00217 0.00457 0.00239 -3.14146 D21 1.03224 -0.00034 -0.00146 0.00669 0.00522 1.03746 D22 1.15619 0.00063 0.00365 0.01577 0.01944 1.17564 D23 -0.93644 0.00038 0.00287 0.01424 0.01714 -0.91930 D24 -3.04353 0.00066 0.00358 0.01636 0.01996 -3.02357 D25 -3.10447 0.00015 0.00116 0.01147 0.01262 -3.09185 D26 1.08608 -0.00011 0.00039 0.00993 0.01031 1.09639 D27 -1.02101 0.00018 0.00109 0.01205 0.01314 -1.00787 D28 -1.05906 0.00004 0.01423 -0.03792 -0.02366 -1.08273 D29 -3.05434 0.00082 0.01713 -0.03399 -0.01684 -3.07118 D30 1.10948 0.00112 0.01948 -0.03043 -0.01092 1.09856 D31 1.04018 -0.00016 0.01277 -0.04664 -0.03389 1.00630 D32 -0.95510 0.00063 0.01566 -0.04272 -0.02706 -0.98216 D33 -3.07447 0.00092 0.01801 -0.03915 -0.02114 -3.09561 D34 3.06254 -0.00143 0.00829 -0.05210 -0.04382 3.01872 D35 1.06726 -0.00065 0.01118 -0.04817 -0.03700 1.03026 D36 -1.05210 -0.00035 0.01354 -0.04461 -0.03108 -1.08318 D37 0.88179 -0.00042 0.00100 -0.05679 -0.05580 0.82599 D38 -1.22476 -0.00076 -0.00073 -0.05767 -0.05841 -1.28317 D39 2.97232 -0.00044 -0.00054 -0.05376 -0.05431 2.91801 D40 3.05324 0.00057 0.00620 -0.04946 -0.04325 3.00999 D41 0.94670 0.00022 0.00448 -0.05034 -0.04586 0.90084 D42 -1.13941 0.00054 0.00466 -0.04643 -0.04176 -1.18117 D43 -1.21950 -0.00045 0.00289 -0.05433 -0.05144 -1.27093 D44 2.95714 -0.00080 0.00116 -0.05521 -0.05404 2.90310 D45 0.87103 -0.00048 0.00135 -0.05130 -0.04995 0.82109 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.278166 0.001800 NO RMS Displacement 0.096597 0.001200 NO Predicted change in Energy=-5.285539D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.809858 -1.530881 1.508913 2 6 0 0.862774 -0.447524 1.415359 3 1 0 0.014434 -0.016419 1.943538 4 1 0 1.780025 -0.104047 1.887303 5 6 0 0.861722 -0.043509 -0.056888 6 6 0 -0.328150 -0.629348 -0.844224 7 1 0 -0.022251 -1.633658 -1.138494 8 1 0 -0.431692 -0.058081 -1.767834 9 6 0 -1.681209 -0.751799 -0.147296 10 1 0 -1.595867 -1.425802 0.705361 11 1 0 -2.349252 -1.249793 -0.849950 12 6 0 -2.336219 0.546830 0.298764 13 1 0 -2.316826 1.291432 -0.496514 14 1 0 -1.843328 0.974000 1.169190 15 1 0 -3.375363 0.375687 0.572287 16 6 0 0.963420 1.494710 -0.188944 17 1 0 0.114811 1.951221 0.308711 18 1 0 0.962709 1.784500 -1.235846 19 1 0 1.878434 1.846984 0.280005 20 8 0 2.022841 -0.445403 -0.669454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088676 0.000000 3 H 1.764991 1.088350 0.000000 4 H 1.766426 1.087225 1.768659 0.000000 5 C 2.160254 1.526676 2.172633 2.151005 0.000000 6 C 2.764973 2.560678 2.874833 3.490212 1.542368 7 H 2.777000 2.951668 3.480765 3.839707 2.116566 8 H 3.801007 3.458327 3.738321 4.272450 2.144870 9 C 3.091183 3.001053 2.790622 4.066855 2.641277 10 H 2.538553 2.739715 2.472349 3.813223 2.920874 11 H 3.952622 4.011530 3.861580 5.084901 3.520571 12 C 3.959690 3.531158 2.923713 4.459884 3.271363 13 H 4.665120 4.097448 3.619268 4.941066 3.475415 14 H 3.664592 3.066645 2.243172 3.847929 3.139409 15 H 4.693436 4.398892 3.677608 5.342044 4.304007 16 C 3.472824 2.521149 2.780570 2.744753 1.547223 17 H 3.748148 2.745559 2.560145 3.080425 2.161131 18 H 4.306834 3.467103 3.775052 3.740144 2.177558 19 H 3.749939 2.754153 3.116747 2.529746 2.172824 20 O 2.719352 2.385835 3.323471 2.590848 1.372936 6 7 8 9 10 6 C 0.000000 7 H 1.090325 0.000000 8 H 1.090927 1.745323 0.000000 9 C 1.526916 2.124215 2.160712 0.000000 10 H 2.154684 2.432955 3.056576 1.090224 0.000000 11 H 2.114200 2.376035 2.437154 1.089955 1.737113 12 C 2.592713 3.489224 2.874711 1.521330 2.145861 13 H 2.786599 3.772713 2.644082 2.168123 3.057392 14 H 2.986691 3.929580 3.418189 2.176649 2.456710 15 H 3.507436 4.267036 3.785435 2.158514 2.535681 16 C 2.570830 3.414656 2.617325 3.470245 3.984862 17 H 2.860910 3.868403 2.940748 3.277186 3.806316 18 H 2.765202 3.558570 2.371175 3.822048 4.540995 19 H 3.502159 4.211841 3.627616 4.428015 4.791954 20 O 2.364643 2.411296 2.716834 3.753200 3.993288 11 12 13 14 15 11 H 0.000000 12 C 2.132503 0.000000 13 H 2.565890 1.089622 0.000000 14 H 3.046004 1.087684 1.760550 0.000000 15 H 2.391202 1.088083 1.761087 1.749687 0.000000 16 C 4.352358 3.467557 3.300899 3.161250 4.544967 17 H 4.202451 2.824883 2.645103 2.351531 3.838372 18 H 4.508318 3.843147 3.397805 3.783511 4.906422 19 H 5.360984 4.410675 4.302537 3.924827 5.463747 20 O 4.449137 4.574208 4.677523 4.510275 5.599707 16 17 18 19 20 16 C 0.000000 17 H 1.084527 0.000000 18 H 1.086270 1.769854 0.000000 19 H 1.086858 1.766933 1.772078 0.000000 20 O 2.262146 3.215773 2.533209 2.485431 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.705532 -1.291866 1.753422 2 6 0 0.800728 -0.239095 1.492983 3 1 0 -0.048763 0.295784 1.913428 4 1 0 1.713393 0.146704 1.940485 5 6 0 0.863869 -0.073394 -0.023360 6 6 0 -0.319232 -0.740022 -0.754646 7 1 0 -0.040134 -1.787084 -0.875355 8 1 0 -0.370880 -0.319287 -1.759851 9 6 0 -1.698535 -0.709395 -0.100385 10 1 0 -1.666394 -1.242201 0.850232 11 1 0 -2.360119 -1.291791 -0.741575 12 6 0 -2.320781 0.662784 0.110279 13 1 0 -2.247694 1.271163 -0.790725 14 1 0 -1.842348 1.207168 0.921330 15 1 0 -3.374058 0.568782 0.366596 16 6 0 1.025541 1.420711 -0.391345 17 1 0 0.177728 1.975840 -0.005024 18 1 0 1.070567 1.541004 -1.469995 19 1 0 1.936391 1.814785 0.051732 20 8 0 2.029655 -0.602317 -0.519482 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9047976 1.7327042 1.6713822 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.9843592959 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 = 330.9706008188 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.39D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998439 0.052227 0.012009 0.015757 Ang= 6.40 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 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) = -311.647197667 A.U. after 17 cycles NFock= 17 Conv=0.92D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.000223888 -0.001004389 0.000353649 2 6 -0.000049860 -0.000020733 0.000978524 3 1 -0.000394767 -0.000099427 0.000905459 4 1 0.000943758 0.000224980 0.000594043 5 6 0.001071438 -0.001061782 0.000640550 6 6 -0.000857248 -0.000422940 -0.000721269 7 1 0.000311464 -0.000849641 -0.000663421 8 1 -0.000687022 0.000263803 -0.001035993 9 6 -0.000205634 0.000186139 -0.000365030 10 1 0.000275173 -0.000662758 0.000982479 11 1 -0.000670745 -0.000992421 -0.000863462 12 6 0.000277400 0.000543451 -0.000456149 13 1 -0.000336132 0.000914603 -0.000880326 14 1 0.001275127 0.001508266 0.000851968 15 1 -0.001179527 0.000137090 0.000346490 16 6 -0.000259552 0.000118533 -0.000277794 17 1 -0.002688101 0.000698976 0.001199865 18 1 0.000134060 0.000404289 -0.000999045 19 1 0.000747353 0.000693760 0.000578934 20 8 0.002068928 -0.000579799 -0.001169473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688101 RMS 0.000832683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003725155 RMS 0.001164772 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.86D-04 DEPred=-5.29D-04 R=-7.30D-01 Trust test=-7.30D-01 RLast= 3.69D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66743. Iteration 1 RMS(Cart)= 0.06430577 RMS(Int)= 0.00116600 Iteration 2 RMS(Cart)= 0.00166253 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00102 0.00217 0.00000 0.00217 2.05947 R2 2.05668 0.00071 0.00250 0.00000 0.00250 2.05918 R3 2.05456 0.00112 0.00219 0.00000 0.00219 2.05675 R4 2.88500 0.00297 0.00157 0.00000 0.00157 2.88657 R5 2.91465 0.00258 -0.00114 0.00000 -0.00114 2.91351 R6 2.92383 0.00172 0.00199 0.00000 0.00199 2.92582 R7 2.59447 0.00244 0.00517 0.00000 0.00517 2.59964 R8 2.06041 0.00105 0.00232 0.00000 0.00232 2.06273 R9 2.06155 0.00108 0.00198 0.00000 0.00198 2.06354 R10 2.88545 0.00019 -0.00055 0.00000 -0.00055 2.88490 R11 2.06022 0.00120 0.00234 0.00000 0.00234 2.06256 R12 2.05972 0.00142 0.00268 0.00000 0.00268 2.06239 R13 2.87490 0.00260 0.00223 0.00000 0.00223 2.87713 R14 2.05909 0.00126 0.00228 0.00000 0.00228 2.06136 R15 2.05543 0.00185 0.00319 0.00000 0.00319 2.05861 R16 2.05618 0.00119 0.00251 0.00000 0.00251 2.05869 R17 2.04946 0.00295 0.00399 0.00000 0.00399 2.05345 R18 2.05275 0.00107 0.00197 0.00000 0.00197 2.05473 R19 2.05386 0.00110 0.00197 0.00000 0.00197 2.05583 A1 1.89081 -0.00046 0.00010 0.00000 0.00010 1.89092 A2 1.89450 -0.00029 -0.00034 0.00000 -0.00034 1.89416 A3 1.92429 0.00017 -0.00012 0.00000 -0.00012 1.92417 A4 1.89844 -0.00038 0.00087 0.00000 0.00087 1.89931 A5 1.94189 0.00098 -0.00051 0.00000 -0.00051 1.94138 A6 1.91302 -0.00005 0.00002 0.00000 0.00002 1.91304 A7 1.97391 0.00165 -0.00228 0.00000 -0.00226 1.97165 A8 1.92342 0.00015 -0.00243 0.00000 -0.00242 1.92100 A9 1.93074 -0.00101 0.00275 0.00000 0.00275 1.93348 A10 1.96574 -0.00249 -0.00639 0.00000 -0.00638 1.95936 A11 1.88966 0.00034 0.00335 0.00000 0.00334 1.89301 A12 1.76945 0.00127 0.00609 0.00000 0.00609 1.77554 A13 1.84544 0.00045 0.00651 0.00000 0.00650 1.85193 A14 1.88231 0.00208 -0.00207 0.00000 -0.00204 1.88028 A15 2.07269 -0.00328 -0.01144 0.00000 -0.01142 2.06127 A16 1.85508 -0.00060 0.00274 0.00000 0.00274 1.85782 A17 1.87332 0.00220 0.00741 0.00000 0.00739 1.88072 A18 1.92230 -0.00061 -0.00142 0.00000 -0.00139 1.92092 A19 1.91472 0.00074 -0.00065 0.00000 -0.00064 1.91408 A20 1.86035 0.00133 0.00367 0.00000 0.00366 1.86401 A21 2.03409 -0.00373 -0.00884 0.00000 -0.00883 2.02526 A22 1.84388 -0.00057 0.00251 0.00000 0.00252 1.84640 A23 1.90934 0.00158 -0.00082 0.00000 -0.00081 1.90853 A24 1.89140 0.00089 0.00536 0.00000 0.00536 1.89676 A25 1.94085 0.00001 -0.00071 0.00000 -0.00071 1.94014 A26 1.95495 0.00037 0.00028 0.00000 0.00028 1.95523 A27 1.92904 0.00046 -0.00028 0.00000 -0.00028 1.92876 A28 1.88351 -0.00048 -0.00112 0.00000 -0.00112 1.88239 A29 1.88384 -0.00037 -0.00028 0.00000 -0.00027 1.88357 A30 1.86855 -0.00005 0.00217 0.00000 0.00217 1.87072 A31 1.90486 -0.00101 -0.00388 0.00000 -0.00388 1.90099 A32 1.92563 0.00024 0.00032 0.00000 0.00032 1.92595 A33 1.91851 0.00064 0.00100 0.00000 0.00100 1.91951 A34 1.90650 0.00019 0.00056 0.00000 0.00056 1.90706 A35 1.90110 0.00017 0.00116 0.00000 0.00116 1.90226 A36 1.90701 -0.00023 0.00083 0.00000 0.00083 1.90785 D1 0.94224 0.00115 0.01289 0.00000 0.01288 0.95512 D2 -3.12333 -0.00078 0.00067 0.00000 0.00067 -3.12266 D3 -1.18085 0.00028 0.00813 0.00000 0.00813 -1.17272 D4 -1.15608 0.00097 0.01317 0.00000 0.01317 -1.14291 D5 1.06154 -0.00095 0.00096 0.00000 0.00096 1.06250 D6 3.00401 0.00010 0.00842 0.00000 0.00842 3.01244 D7 3.02669 0.00085 0.01240 0.00000 0.01240 3.03910 D8 -1.03887 -0.00107 0.00019 0.00000 0.00019 -1.03868 D9 0.90360 -0.00002 0.00765 0.00000 0.00765 0.91126 D10 -1.46889 0.00053 0.06473 0.00000 0.06473 -1.40416 D11 2.83542 0.00008 0.05945 0.00000 0.05944 2.89486 D12 0.63441 0.00166 0.07215 0.00000 0.07215 0.70657 D13 2.61919 0.00104 0.07505 0.00000 0.07505 2.69423 D14 0.64030 0.00058 0.06976 0.00000 0.06976 0.71006 D15 -1.56070 0.00216 0.08246 0.00000 0.08247 -1.47822 D16 0.67714 0.00060 0.06914 0.00000 0.06914 0.74628 D17 -1.30174 0.00015 0.06385 0.00000 0.06385 -1.23789 D18 2.78044 0.00172 0.07655 0.00000 0.07656 2.85700 D19 -1.04652 -0.00050 -0.00314 0.00000 -0.00314 -1.04966 D20 -3.14146 -0.00024 -0.00160 0.00000 -0.00159 3.14013 D21 1.03746 -0.00052 -0.00348 0.00000 -0.00348 1.03398 D22 1.17564 -0.00012 -0.01298 0.00000 -0.01298 1.16266 D23 -0.91930 0.00014 -0.01144 0.00000 -0.01144 -0.93074 D24 -3.02357 -0.00014 -0.01332 0.00000 -0.01333 -3.03689 D25 -3.09185 -0.00006 -0.00842 0.00000 -0.00842 -3.10027 D26 1.09639 0.00020 -0.00688 0.00000 -0.00688 1.08951 D27 -1.00787 -0.00008 -0.00877 0.00000 -0.00877 -1.01664 D28 -1.08273 0.00037 0.01579 0.00000 0.01579 -1.06694 D29 -3.07118 -0.00002 0.01124 0.00000 0.01123 -3.05995 D30 1.09856 0.00024 0.00729 0.00000 0.00728 1.10583 D31 1.00630 0.00055 0.02262 0.00000 0.02262 1.02892 D32 -0.98216 0.00016 0.01806 0.00000 0.01807 -0.96409 D33 -3.09561 0.00042 0.01411 0.00000 0.01411 -3.08150 D34 3.01872 0.00074 0.02925 0.00000 0.02925 3.04797 D35 1.03026 0.00035 0.02470 0.00000 0.02470 1.05496 D36 -1.08318 0.00060 0.02074 0.00000 0.02074 -1.06244 D37 0.82599 0.00036 0.03724 0.00000 0.03725 0.86323 D38 -1.28317 0.00071 0.03898 0.00000 0.03899 -1.24418 D39 2.91801 0.00022 0.03625 0.00000 0.03625 2.95426 D40 3.00999 -0.00019 0.02887 0.00000 0.02887 3.03886 D41 0.90084 0.00016 0.03061 0.00000 0.03061 0.93144 D42 -1.18117 -0.00033 0.02787 0.00000 0.02787 -1.15330 D43 -1.27093 0.00045 0.03433 0.00000 0.03433 -1.23660 D44 2.90310 0.00080 0.03607 0.00000 0.03607 2.93917 D45 0.82109 0.00031 0.03334 0.00000 0.03333 0.85442 Item Value Threshold Converged? Maximum Force 0.003725 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.188676 0.001800 NO RMS Displacement 0.064445 0.001200 NO Predicted change in Energy=-8.159222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.888849 -1.578050 1.475674 2 6 0 0.897456 -0.490439 1.406780 3 1 0 0.037870 -0.105334 1.954678 4 1 0 1.807295 -0.121344 1.876398 5 6 0 0.862040 -0.053149 -0.056367 6 6 0 -0.324236 -0.655219 -0.835660 7 1 0 -0.026926 -1.671007 -1.102613 8 1 0 -0.419767 -0.104461 -1.773717 9 6 0 -1.678319 -0.735306 -0.135214 10 1 0 -1.596490 -1.366460 0.751486 11 1 0 -2.353323 -1.261073 -0.812732 12 6 0 -2.311748 0.594797 0.249022 13 1 0 -2.313524 1.288005 -0.593213 14 1 0 -1.786936 1.073842 1.074744 15 1 0 -3.344002 0.448789 0.565171 16 6 0 0.901926 1.491771 -0.150168 17 1 0 0.037783 1.898620 0.368011 18 1 0 0.878402 1.808151 -1.190170 19 1 0 1.807136 1.869501 0.320406 20 8 0 2.027383 -0.402531 -0.698532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089825 0.000000 3 H 1.767061 1.089673 0.000000 4 H 1.768082 1.088383 1.771227 0.000000 5 C 2.161757 1.527506 2.174001 2.152611 0.000000 6 C 2.768657 2.558949 2.866964 3.490516 1.541764 7 H 2.737673 2.923231 3.435486 3.826268 2.121876 8 H 3.800327 3.464046 3.756377 4.275912 2.143584 9 C 3.145716 3.012030 2.776657 4.070999 2.631536 10 H 2.597331 2.723341 2.389403 3.794929 2.902031 11 H 3.981075 4.010944 3.835635 5.083418 3.517063 12 C 4.058295 3.580102 2.986662 4.486392 3.253618 13 H 4.769671 4.180099 3.736603 5.006634 3.488711 14 H 3.788550 3.124610 2.344070 3.871642 3.092992 15 H 4.780599 4.424978 3.697952 5.346048 4.281243 16 C 3.473807 2.520568 2.779877 2.743866 1.548279 17 H 3.746795 2.743298 2.556041 3.080042 2.160764 18 H 4.309662 3.468144 3.775975 3.740271 2.179499 19 H 3.750134 2.752643 3.114662 2.526771 2.175258 20 O 2.721264 2.390983 3.329566 2.599570 1.375670 6 7 8 9 10 6 C 0.000000 7 H 1.091551 0.000000 8 H 1.091976 1.748934 0.000000 9 C 1.526623 2.130374 2.160234 0.000000 10 H 2.154884 2.448257 3.058426 1.091461 0.000000 11 H 2.117730 2.379958 2.449466 1.091371 1.740885 12 C 2.586363 3.490157 2.856576 1.522512 2.147229 13 H 2.791445 3.774092 2.630374 2.169570 3.060806 14 H 2.962902 3.920806 3.372133 2.179178 2.468976 15 H 3.507156 4.275282 3.785186 2.160352 2.526587 16 C 2.565724 3.431193 2.632630 3.408484 3.901864 17 H 2.846397 3.861239 2.967943 3.183679 3.671328 18 H 2.764092 3.596085 2.384083 3.757516 4.469146 19 H 3.500493 4.233671 3.638815 4.375044 4.716136 20 O 2.369128 2.447958 2.689500 3.763017 4.020468 11 12 13 14 15 11 H 0.000000 12 C 2.138528 0.000000 13 H 2.558822 1.090826 0.000000 14 H 3.055354 1.089371 1.762169 0.000000 15 H 2.409085 1.089411 1.762958 1.753513 0.000000 16 C 4.314370 3.360300 3.252219 2.984134 4.430285 17 H 4.134634 2.689685 2.612555 2.123518 3.684746 18 H 4.472878 3.704127 3.288662 3.573943 4.770511 19 H 5.328594 4.312212 4.260596 3.757586 5.349071 20 O 4.465504 4.551986 4.659665 4.457939 5.583321 16 17 18 19 20 16 C 0.000000 17 H 1.086637 0.000000 18 H 1.087314 1.772781 0.000000 19 H 1.087900 1.770233 1.774303 0.000000 20 O 2.270624 3.223557 2.539484 2.499775 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.835880 -1.449484 1.625923 2 6 0 0.862183 -0.372583 1.460666 3 1 0 -0.002727 0.071117 1.953058 4 1 0 1.767503 0.025089 1.915453 5 6 0 0.863673 -0.067336 -0.036029 6 6 0 -0.315056 -0.721089 -0.784522 7 1 0 -0.027501 -1.760458 -0.953364 8 1 0 -0.382857 -0.255141 -1.769767 9 6 0 -1.684424 -0.720602 -0.109682 10 1 0 -1.630458 -1.271026 0.831279 11 1 0 -2.353018 -1.295943 -0.752377 12 6 0 -2.305720 0.646663 0.140567 13 1 0 -2.279654 1.261816 -0.759881 14 1 0 -1.791043 1.190674 0.931698 15 1 0 -3.346379 0.542967 0.445678 16 6 0 0.928602 1.462374 -0.266119 17 1 0 0.060078 1.925132 0.194642 18 1 0 0.931392 1.684854 -1.330425 19 1 0 1.829405 1.868790 0.188750 20 8 0 2.036729 -0.487869 -0.618744 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8888523 1.7502027 1.6826436 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 331.2934498401 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 = 331.2796147407 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.44D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Lowest energy guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.014699 0.003917 0.005448 Ang= 1.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999209 -0.037539 -0.008046 -0.010346 Ang= -4.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647746517 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0062 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.000090180 -0.000308823 0.000252062 2 6 0.000261038 -0.000206182 0.000984147 3 1 0.000219735 -0.000174862 0.000502957 4 1 0.000242750 0.000011071 0.000332592 5 6 0.001746856 -0.000752341 -0.000363291 6 6 -0.000352442 -0.000281158 -0.000861029 7 1 0.000159928 -0.000194166 -0.000295111 8 1 -0.000405062 -0.000243329 -0.000586385 9 6 -0.000190739 -0.000238584 -0.000040092 10 1 -0.000070861 -0.000435497 0.000128181 11 1 -0.000395210 -0.000235190 -0.000043806 12 6 -0.000964846 0.000145272 -0.000106758 13 1 -0.000144769 0.000397565 -0.000225248 14 1 -0.000128673 0.000267672 0.000295616 15 1 -0.000373508 0.000290047 0.000132867 16 6 0.000091777 0.000600799 -0.000042215 17 1 -0.000036362 0.000445400 -0.000023468 18 1 0.000086907 0.000322183 -0.000311019 19 1 0.000256284 0.000383707 0.000136455 20 8 -0.000092982 0.000206417 0.000133544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746856 RMS 0.000415712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221776 RMS 0.000658594 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00246 0.00286 0.00609 Eigenvalues --- 0.03062 0.03249 0.04275 0.04667 0.04978 Eigenvalues --- 0.05430 0.05473 0.05515 0.05626 0.05640 Eigenvalues --- 0.05750 0.06209 0.07627 0.08876 0.09168 Eigenvalues --- 0.12591 0.12868 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.16116 0.18535 0.18646 0.21950 0.26354 Eigenvalues --- 0.27164 0.27608 0.28695 0.29698 0.31339 Eigenvalues --- 0.33790 0.33828 0.33889 0.33897 0.33922 Eigenvalues --- 0.34009 0.34084 0.34177 0.34235 0.34270 Eigenvalues --- 0.34342 0.34399 0.40299 0.45969 RFO step: Lambda=-2.26759117D-04 EMin= 2.29279384D-03 Quartic linear search produced a step of 0.01655. Iteration 1 RMS(Cart)= 0.04007487 RMS(Int)= 0.00040890 Iteration 2 RMS(Cart)= 0.00062033 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05947 0.00032 -0.00002 0.00004 0.00002 2.05950 R2 2.05918 0.00002 -0.00002 -0.00065 -0.00068 2.05851 R3 2.05675 0.00035 -0.00002 0.00010 0.00008 2.05682 R4 2.88657 0.00220 -0.00001 0.00479 0.00478 2.89135 R5 2.91351 0.00322 0.00001 0.00787 0.00788 2.92139 R6 2.92582 0.00177 -0.00002 0.00371 0.00369 2.92951 R7 2.59964 -0.00019 -0.00004 -0.00163 -0.00168 2.59796 R8 2.06273 0.00030 -0.00002 -0.00004 -0.00006 2.06267 R9 2.06354 0.00042 -0.00002 0.00029 0.00027 2.06381 R10 2.88490 0.00207 0.00000 0.00422 0.00423 2.88913 R11 2.06256 0.00035 -0.00002 0.00008 0.00006 2.06262 R12 2.06239 0.00039 -0.00002 0.00007 0.00005 2.06245 R13 2.87713 0.00166 -0.00002 0.00323 0.00321 2.88034 R14 2.06136 0.00043 -0.00002 0.00024 0.00022 2.06158 R15 2.05861 0.00028 -0.00003 -0.00006 -0.00008 2.05853 R16 2.05869 0.00035 -0.00002 0.00001 -0.00001 2.05868 R17 2.05345 0.00019 -0.00003 -0.00027 -0.00030 2.05315 R18 2.05473 0.00039 -0.00002 0.00021 0.00020 2.05492 R19 2.05583 0.00041 -0.00002 0.00026 0.00024 2.05608 A1 1.89092 -0.00038 0.00000 -0.00100 -0.00101 1.88991 A2 1.89416 -0.00025 0.00000 -0.00173 -0.00173 1.89243 A3 1.92417 0.00016 0.00000 0.00062 0.00062 1.92479 A4 1.89931 -0.00043 -0.00001 -0.00186 -0.00187 1.89744 A5 1.94138 0.00076 0.00000 0.00380 0.00380 1.94519 A6 1.91304 0.00010 0.00000 0.00000 0.00000 1.91303 A7 1.97165 0.00063 0.00002 0.00497 0.00498 1.97663 A8 1.92100 -0.00005 0.00002 0.00183 0.00183 1.92283 A9 1.93348 -0.00035 -0.00002 -0.00380 -0.00381 1.92967 A10 1.95936 -0.00013 0.00005 0.00146 0.00149 1.96085 A11 1.89301 -0.00016 -0.00003 -0.00218 -0.00220 1.89081 A12 1.77554 -0.00005 -0.00005 -0.00339 -0.00343 1.77211 A13 1.85193 -0.00100 -0.00005 -0.00445 -0.00450 1.84743 A14 1.88028 -0.00012 0.00002 0.00360 0.00361 1.88389 A15 2.06127 0.00233 0.00009 0.00876 0.00885 2.07011 A16 1.85782 0.00016 -0.00002 -0.00399 -0.00402 1.85380 A17 1.88072 -0.00039 -0.00006 -0.00156 -0.00161 1.87910 A18 1.92092 -0.00115 0.00001 -0.00370 -0.00372 1.91719 A19 1.91408 -0.00048 0.00001 0.00081 0.00079 1.91487 A20 1.86401 -0.00028 -0.00003 -0.00211 -0.00214 1.86187 A21 2.02526 0.00139 0.00007 0.00516 0.00522 2.03048 A22 1.84640 0.00008 -0.00002 -0.00275 -0.00276 1.84363 A23 1.90853 -0.00011 0.00001 0.00305 0.00303 1.91157 A24 1.89676 -0.00072 -0.00004 -0.00512 -0.00515 1.89161 A25 1.94014 0.00017 0.00001 0.00074 0.00074 1.94088 A26 1.95523 0.00028 0.00000 0.00103 0.00103 1.95626 A27 1.92876 0.00035 0.00000 0.00173 0.00173 1.93049 A28 1.88239 -0.00020 0.00001 -0.00061 -0.00060 1.88178 A29 1.88357 -0.00030 0.00000 -0.00138 -0.00138 1.88219 A30 1.87072 -0.00035 -0.00002 -0.00172 -0.00174 1.86898 A31 1.90099 0.00051 0.00003 0.00265 0.00268 1.90366 A32 1.92595 0.00017 0.00000 0.00055 0.00055 1.92650 A33 1.91951 0.00023 -0.00001 0.00087 0.00086 1.92036 A34 1.90706 -0.00031 0.00000 -0.00123 -0.00124 1.90583 A35 1.90226 -0.00034 -0.00001 -0.00136 -0.00138 1.90089 A36 1.90785 -0.00027 -0.00001 -0.00149 -0.00150 1.90635 D1 0.95512 -0.00001 -0.00011 -0.00339 -0.00350 0.95163 D2 -3.12266 0.00027 -0.00001 0.00381 0.00381 -3.11884 D3 -1.17272 0.00000 -0.00007 -0.00131 -0.00137 -1.17409 D4 -1.14291 -0.00014 -0.00011 -0.00503 -0.00514 -1.14805 D5 1.06250 0.00014 -0.00001 0.00217 0.00217 1.06467 D6 3.01244 -0.00013 -0.00007 -0.00294 -0.00301 3.00942 D7 3.03910 -0.00016 -0.00010 -0.00514 -0.00524 3.03385 D8 -1.03868 0.00012 0.00000 0.00206 0.00206 -1.03662 D9 0.91126 -0.00015 -0.00006 -0.00306 -0.00312 0.90814 D10 -1.40416 0.00006 -0.00053 0.03094 0.03041 -1.37375 D11 2.89486 0.00041 -0.00049 0.03598 0.03551 2.93036 D12 0.70657 0.00029 -0.00059 0.03111 0.03051 0.73707 D13 2.69423 -0.00028 -0.00062 0.02332 0.02270 2.71693 D14 0.71006 0.00006 -0.00058 0.02836 0.02779 0.73786 D15 -1.47822 -0.00005 -0.00068 0.02349 0.02279 -1.45543 D16 0.74628 -0.00007 -0.00057 0.02787 0.02730 0.77357 D17 -1.23789 0.00028 -0.00053 0.03291 0.03240 -1.20550 D18 2.85700 0.00016 -0.00063 0.02804 0.02739 2.88440 D19 -1.04966 -0.00040 0.00003 -0.01508 -0.01505 -1.06471 D20 3.14013 -0.00045 0.00001 -0.01556 -0.01554 3.12458 D21 1.03398 -0.00037 0.00003 -0.01461 -0.01458 1.01940 D22 1.16266 0.00030 0.00011 -0.00596 -0.00585 1.15680 D23 -0.93074 0.00025 0.00009 -0.00644 -0.00635 -0.93709 D24 -3.03689 0.00033 0.00011 -0.00549 -0.00538 -3.04228 D25 -3.10027 0.00003 0.00007 -0.00974 -0.00967 -3.10995 D26 1.08951 -0.00001 0.00006 -0.01022 -0.01017 1.07935 D27 -1.01664 0.00007 0.00007 -0.00928 -0.00920 -1.02584 D28 -1.06694 0.00012 -0.00013 0.03227 0.03213 -1.03480 D29 -3.05995 0.00041 -0.00009 0.03620 0.03611 -3.02384 D30 1.10583 0.00064 -0.00006 0.04104 0.04098 1.14681 D31 1.02892 0.00008 -0.00019 0.03109 0.03090 1.05982 D32 -0.96409 0.00037 -0.00015 0.03502 0.03487 -0.92922 D33 -3.08150 0.00060 -0.00012 0.03986 0.03974 -3.04176 D34 3.04797 -0.00055 -0.00024 0.02351 0.02328 3.07125 D35 1.05496 -0.00027 -0.00020 0.02744 0.02725 1.08221 D36 -1.06244 -0.00003 -0.00017 0.03228 0.03212 -1.03032 D37 0.86323 -0.00009 -0.00031 -0.01177 -0.01208 0.85115 D38 -1.24418 -0.00015 -0.00032 -0.01222 -0.01254 -1.25672 D39 2.95426 -0.00013 -0.00030 -0.01188 -0.01219 2.94207 D40 3.03886 0.00023 -0.00024 -0.00418 -0.00442 3.03444 D41 0.93144 0.00018 -0.00025 -0.00463 -0.00487 0.92657 D42 -1.15330 0.00020 -0.00023 -0.00430 -0.00452 -1.15782 D43 -1.23660 -0.00012 -0.00028 -0.00860 -0.00889 -1.24549 D44 2.93917 -0.00018 -0.00030 -0.00905 -0.00934 2.92982 D45 0.85442 -0.00016 -0.00027 -0.00871 -0.00899 0.84543 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.115311 0.001800 NO RMS Displacement 0.040030 0.001200 NO Predicted change in Energy=-1.159433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.939456 -1.602134 1.459358 2 6 0 0.940763 -0.513617 1.405726 3 1 0 0.094876 -0.142010 1.982780 4 1 0 1.860310 -0.147904 1.858888 5 6 0 0.868684 -0.054320 -0.051963 6 6 0 -0.330672 -0.653141 -0.821945 7 1 0 -0.038786 -1.672067 -1.082719 8 1 0 -0.428007 -0.112725 -1.765978 9 6 0 -1.688109 -0.724125 -0.122131 10 1 0 -1.603718 -1.325322 0.784950 11 1 0 -2.352886 -1.282022 -0.783927 12 6 0 -2.348301 0.608972 0.209868 13 1 0 -2.349117 1.274917 -0.654233 14 1 0 -1.843937 1.123580 1.026829 15 1 0 -3.382824 0.458718 0.516443 16 6 0 0.903746 1.493698 -0.127005 17 1 0 0.044536 1.894401 0.403682 18 1 0 0.869995 1.823490 -1.162659 19 1 0 1.812510 1.868881 0.339034 20 8 0 2.022349 -0.388169 -0.721012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089838 0.000000 3 H 1.766139 1.089315 0.000000 4 H 1.767026 1.088424 1.769786 0.000000 5 C 2.164446 1.530036 2.178681 2.154863 0.000000 6 C 2.778156 2.568761 2.882504 3.498933 1.545934 7 H 2.724702 2.914427 3.428735 3.818729 2.122042 8 H 3.806716 3.477637 3.785163 4.286874 2.150039 9 C 3.190001 3.047889 2.819316 4.104600 2.644003 10 H 2.645597 2.742009 2.391703 3.813023 2.903212 11 H 3.996788 4.029039 3.865984 5.101148 3.524420 12 C 4.154463 3.675354 3.110676 4.583071 3.295073 13 H 4.853803 4.273827 3.864534 5.104848 3.533248 14 H 3.919677 3.252465 2.504906 4.003803 3.147944 15 H 4.880400 4.519919 3.821703 5.446155 4.319909 16 C 3.478792 2.525856 2.789445 2.748389 1.550232 17 H 3.760463 2.757873 2.577412 3.096073 2.164335 18 H 4.314474 3.473281 3.789167 3.741238 2.181700 19 H 3.750372 2.752103 3.113816 2.525799 2.177703 20 O 2.720364 2.389264 3.329601 2.596126 1.374782 6 7 8 9 10 6 C 0.000000 7 H 1.091517 0.000000 8 H 1.092119 1.746392 0.000000 9 C 1.528860 2.131101 2.159607 0.000000 10 H 2.157448 2.461185 3.059399 1.091492 0.000000 11 H 2.118085 2.365686 2.456998 1.091399 1.739110 12 C 2.593915 3.493963 2.848218 1.524212 2.150957 13 H 2.796365 3.769078 2.617669 2.171689 3.064002 14 H 2.977360 3.940101 3.366463 2.181376 2.472515 15 H 3.513281 4.275530 3.777160 2.163089 2.533794 16 C 2.572090 3.438578 2.653374 3.411228 3.881483 17 H 2.851826 3.864715 2.993205 3.183585 3.637131 18 H 2.773335 3.612643 2.407848 3.757251 4.452803 19 H 3.507378 4.241107 3.657562 4.380718 4.698126 20 O 2.370044 2.455098 2.678072 3.773463 4.036650 11 12 13 14 15 11 H 0.000000 12 C 2.136237 0.000000 13 H 2.560230 1.090942 0.000000 14 H 3.053651 1.089326 1.761840 0.000000 15 H 2.404560 1.089404 1.762161 1.752344 0.000000 16 C 4.329182 3.387040 3.302568 3.003012 4.456444 17 H 4.153036 2.723153 2.689334 2.132793 3.717620 18 H 4.491615 3.703555 3.304862 3.556565 4.771630 19 H 5.342262 4.349300 4.319550 3.794488 5.386235 20 O 4.466051 4.578582 4.677610 4.504276 5.609315 16 17 18 19 20 16 C 0.000000 17 H 1.086478 0.000000 18 H 1.087419 1.771958 0.000000 19 H 1.088029 1.769340 1.773549 0.000000 20 O 2.268378 3.222857 2.532667 2.502400 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917992 -1.563803 1.513051 2 6 0 0.926951 -0.477403 1.427014 3 1 0 0.078422 -0.083388 1.985010 4 1 0 1.844813 -0.104141 1.877428 5 6 0 0.870895 -0.061396 -0.044313 6 6 0 -0.325471 -0.675351 -0.806993 7 1 0 -0.037995 -1.703434 -1.034613 8 1 0 -0.410825 -0.162763 -1.767561 9 6 0 -1.689530 -0.716820 -0.117763 10 1 0 -1.617191 -1.291182 0.807565 11 1 0 -2.352045 -1.290018 -0.768662 12 6 0 -2.343854 0.629744 0.168330 13 1 0 -2.332579 1.269579 -0.715207 14 1 0 -1.843410 1.165321 0.974148 15 1 0 -3.382036 0.495256 0.469814 16 6 0 0.916827 1.483437 -0.165139 17 1 0 0.055581 1.905234 0.345524 18 1 0 0.894483 1.782360 -1.210426 19 1 0 1.823855 1.866618 0.297767 20 8 0 2.028253 -0.422364 -0.692582 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8850138 1.7252271 1.6591504 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.2770446918 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 = 330.2633583799 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.51D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.031283 -0.006703 -0.003733 Ang= -3.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647801728 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 -0.000045370 -0.000336479 -0.000017379 2 6 -0.000399508 0.000080919 -0.000049669 3 1 -0.000524722 0.000207117 0.000247568 4 1 0.000270343 0.000130930 0.000083932 5 6 0.000537833 -0.000468258 -0.000780981 6 6 -0.000256179 0.000084524 0.000488817 7 1 0.000157580 -0.000365172 -0.000075686 8 1 0.000143552 0.000286763 -0.000225538 9 6 0.000067278 -0.000068736 -0.000150892 10 1 0.000000550 -0.000184642 0.000340397 11 1 -0.000203309 -0.000343968 -0.000237982 12 6 0.000332616 0.000001415 0.000145589 13 1 0.000036734 0.000220795 -0.000259925 14 1 0.000273250 0.000250395 0.000372485 15 1 -0.000340501 -0.000030887 0.000092394 16 6 -0.000031989 0.000187674 0.000098821 17 1 -0.000431339 0.000147113 0.000226507 18 1 -0.000043160 0.000118956 -0.000304848 19 1 0.000246211 0.000134290 0.000109033 20 8 0.000210131 -0.000052749 -0.000102643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780981 RMS 0.000262045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964635 RMS 0.000254029 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -5.52D-05 DEPred=-1.16D-04 R= 4.76D-01 Trust test= 4.76D-01 RLast= 1.41D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00256 0.00307 0.00775 Eigenvalues --- 0.03058 0.03199 0.04342 0.04684 0.05134 Eigenvalues --- 0.05423 0.05458 0.05508 0.05633 0.05657 Eigenvalues --- 0.05732 0.06309 0.07669 0.08936 0.09296 Eigenvalues --- 0.12683 0.13189 0.15872 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16061 Eigenvalues --- 0.16077 0.18634 0.19302 0.21999 0.26192 Eigenvalues --- 0.26868 0.27873 0.28506 0.28956 0.32498 Eigenvalues --- 0.33790 0.33827 0.33884 0.33889 0.33922 Eigenvalues --- 0.33999 0.34088 0.34189 0.34232 0.34327 Eigenvalues --- 0.34349 0.34402 0.42222 0.45854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.41725825D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70951 0.29049 Iteration 1 RMS(Cart)= 0.01783685 RMS(Int)= 0.00010135 Iteration 2 RMS(Cart)= 0.00014936 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05950 0.00034 -0.00001 0.00100 0.00100 2.06049 R2 2.05851 0.00061 0.00020 0.00122 0.00142 2.05992 R3 2.05682 0.00031 -0.00002 0.00097 0.00095 2.05777 R4 2.89135 0.00019 -0.00139 0.00308 0.00169 2.89304 R5 2.92139 -0.00035 -0.00229 0.00312 0.00083 2.92222 R6 2.92951 0.00057 -0.00107 0.00367 0.00260 2.93211 R7 2.59796 0.00024 0.00049 0.00031 0.00079 2.59876 R8 2.06267 0.00040 0.00002 0.00111 0.00113 2.06380 R9 2.06381 0.00032 -0.00008 0.00108 0.00100 2.06480 R10 2.88913 0.00000 -0.00123 0.00236 0.00113 2.89026 R11 2.06262 0.00038 -0.00002 0.00113 0.00112 2.06374 R12 2.06245 0.00044 -0.00002 0.00129 0.00128 2.06372 R13 2.88034 0.00033 -0.00093 0.00272 0.00179 2.88213 R14 2.06158 0.00034 -0.00006 0.00112 0.00106 2.06264 R15 2.05853 0.00053 0.00002 0.00137 0.00139 2.05992 R16 2.05868 0.00035 0.00000 0.00107 0.00108 2.05975 R17 2.05315 0.00051 0.00009 0.00126 0.00135 2.05449 R18 2.05492 0.00033 -0.00006 0.00104 0.00098 2.05590 R19 2.05608 0.00030 -0.00007 0.00100 0.00093 2.05701 A1 1.88991 0.00004 0.00029 -0.00051 -0.00022 1.88969 A2 1.89243 0.00006 0.00050 -0.00052 -0.00002 1.89241 A3 1.92479 -0.00003 -0.00018 0.00017 -0.00001 1.92479 A4 1.89744 0.00008 0.00054 -0.00046 0.00008 1.89752 A5 1.94519 -0.00010 -0.00111 0.00130 0.00019 1.94538 A6 1.91303 -0.00004 0.00000 -0.00003 -0.00003 1.91301 A7 1.97663 -0.00049 -0.00145 -0.00103 -0.00248 1.97415 A8 1.92283 0.00005 -0.00053 -0.00074 -0.00127 1.92156 A9 1.92967 0.00024 0.00111 0.00094 0.00205 1.93172 A10 1.96085 0.00007 -0.00043 -0.00093 -0.00136 1.95948 A11 1.89081 0.00021 0.00064 0.00147 0.00211 1.89292 A12 1.77211 -0.00002 0.00100 0.00056 0.00156 1.77367 A13 1.84743 0.00040 0.00131 -0.00008 0.00122 1.84866 A14 1.88389 0.00002 -0.00105 0.00000 -0.00105 1.88284 A15 2.07011 -0.00096 -0.00257 0.00043 -0.00213 2.06798 A16 1.85380 -0.00011 0.00117 -0.00080 0.00037 1.85417 A17 1.87910 0.00020 0.00047 0.00066 0.00112 1.88023 A18 1.91719 0.00051 0.00108 -0.00034 0.00075 1.91795 A19 1.91487 0.00026 -0.00023 -0.00013 -0.00036 1.91451 A20 1.86187 0.00014 0.00062 0.00054 0.00115 1.86303 A21 2.03048 -0.00067 -0.00152 -0.00002 -0.00154 2.02894 A22 1.84363 -0.00012 0.00080 -0.00105 -0.00024 1.84339 A23 1.91157 0.00003 -0.00088 -0.00026 -0.00114 1.91043 A24 1.89161 0.00042 0.00150 0.00085 0.00235 1.89395 A25 1.94088 -0.00001 -0.00022 0.00027 0.00005 1.94093 A26 1.95626 -0.00003 -0.00030 0.00043 0.00013 1.95638 A27 1.93049 0.00004 -0.00050 0.00097 0.00047 1.93096 A28 1.88178 -0.00001 0.00018 -0.00057 -0.00039 1.88139 A29 1.88219 0.00000 0.00040 -0.00063 -0.00023 1.88196 A30 1.86898 0.00001 0.00051 -0.00057 -0.00006 1.86892 A31 1.90366 -0.00008 -0.00078 0.00062 -0.00015 1.90351 A32 1.92650 0.00002 -0.00016 0.00039 0.00023 1.92673 A33 1.92036 0.00007 -0.00025 0.00084 0.00059 1.92095 A34 1.90583 -0.00001 0.00036 -0.00075 -0.00039 1.90543 A35 1.90089 0.00002 0.00040 -0.00045 -0.00005 1.90084 A36 1.90635 -0.00002 0.00044 -0.00066 -0.00023 1.90612 D1 0.95163 0.00010 0.00102 0.00184 0.00285 0.95448 D2 -3.11884 -0.00015 -0.00111 -0.00081 -0.00192 -3.12077 D3 -1.17409 -0.00001 0.00040 -0.00004 0.00036 -1.17373 D4 -1.14805 0.00014 0.00149 0.00152 0.00301 -1.14504 D5 1.06467 -0.00011 -0.00063 -0.00113 -0.00176 1.06290 D6 3.00942 0.00003 0.00088 -0.00036 0.00052 3.00994 D7 3.03385 0.00013 0.00152 0.00128 0.00281 3.03666 D8 -1.03662 -0.00012 -0.00060 -0.00137 -0.00197 -1.03859 D9 0.90814 0.00002 0.00091 -0.00059 0.00031 0.90845 D10 -1.37375 -0.00016 -0.00883 -0.00380 -0.01263 -1.38638 D11 2.93036 -0.00024 -0.01031 -0.00284 -0.01316 2.91720 D12 0.73707 -0.00021 -0.00886 -0.00272 -0.01158 0.72550 D13 2.71693 0.00011 -0.00659 -0.00118 -0.00778 2.70915 D14 0.73786 0.00003 -0.00807 -0.00023 -0.00831 0.72955 D15 -1.45543 0.00007 -0.00662 -0.00010 -0.00672 -1.46215 D16 0.77357 -0.00003 -0.00793 -0.00222 -0.01015 0.76343 D17 -1.20550 -0.00010 -0.00941 -0.00126 -0.01068 -1.21618 D18 2.88440 -0.00007 -0.00796 -0.00114 -0.00909 2.87531 D19 -1.06471 0.00026 0.00437 -0.00312 0.00125 -1.06346 D20 3.12458 0.00031 0.00452 -0.00283 0.00169 3.12627 D21 1.01940 0.00028 0.00424 -0.00279 0.00144 1.02084 D22 1.15680 -0.00029 0.00170 -0.00581 -0.00411 1.15269 D23 -0.93709 -0.00025 0.00184 -0.00551 -0.00367 -0.94076 D24 -3.04228 -0.00028 0.00156 -0.00548 -0.00391 -3.04619 D25 -3.10995 -0.00002 0.00281 -0.00418 -0.00137 -3.11132 D26 1.07935 0.00002 0.00295 -0.00389 -0.00094 1.07841 D27 -1.02584 -0.00001 0.00267 -0.00385 -0.00118 -1.02702 D28 -1.03480 -0.00010 -0.00933 -0.00979 -0.01912 -1.05392 D29 -3.02384 -0.00016 -0.01049 -0.00878 -0.01927 -3.04311 D30 1.14681 -0.00037 -0.01190 -0.01027 -0.02217 1.12464 D31 1.05982 -0.00007 -0.00898 -0.00907 -0.01804 1.04177 D32 -0.92922 -0.00012 -0.01013 -0.00806 -0.01819 -0.94742 D33 -3.04176 -0.00033 -0.01154 -0.00955 -0.02110 -3.06285 D34 3.07125 0.00019 -0.00676 -0.00983 -0.01659 3.05466 D35 1.08221 0.00013 -0.00792 -0.00882 -0.01674 1.06547 D36 -1.03032 -0.00008 -0.00933 -0.01031 -0.01965 -1.04997 D37 0.85115 0.00004 0.00351 -0.00195 0.00156 0.85271 D38 -1.25672 0.00008 0.00364 -0.00170 0.00195 -1.25478 D39 2.94207 0.00006 0.00354 -0.00192 0.00162 2.94370 D40 3.03444 -0.00011 0.00128 -0.00237 -0.00109 3.03336 D41 0.92657 -0.00007 0.00142 -0.00212 -0.00071 0.92586 D42 -1.15782 -0.00009 0.00131 -0.00234 -0.00103 -1.15885 D43 -1.24549 -0.00001 0.00258 -0.00328 -0.00070 -1.24619 D44 2.92982 0.00003 0.00271 -0.00303 -0.00032 2.92950 D45 0.84543 0.00001 0.00261 -0.00325 -0.00064 0.84479 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.057477 0.001800 NO RMS Displacement 0.017873 0.001200 NO Predicted change in Energy=-2.522769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.921969 -1.592552 1.469011 2 6 0 0.925097 -0.503919 1.407663 3 1 0 0.073380 -0.127251 1.974179 4 1 0 1.840995 -0.135883 1.867490 5 6 0 0.867969 -0.054636 -0.054743 6 6 0 -0.328152 -0.656436 -0.828305 7 1 0 -0.033544 -1.674887 -1.090366 8 1 0 -0.424555 -0.113937 -1.771851 9 6 0 -1.686472 -0.729830 -0.129144 10 1 0 -1.605683 -1.347184 0.768070 11 1 0 -2.356590 -1.271965 -0.799711 12 6 0 -2.334027 0.603929 0.228444 13 1 0 -2.330064 1.285847 -0.623817 14 1 0 -1.823043 1.099491 1.054003 15 1 0 -3.369977 0.458190 0.534408 16 6 0 0.902940 1.494320 -0.138373 17 1 0 0.038020 1.897655 0.382414 18 1 0 0.878163 1.818581 -1.176569 19 1 0 1.807475 1.873443 0.333816 20 8 0 2.026969 -0.393874 -0.712633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090365 0.000000 3 H 1.767033 1.090065 0.000000 4 H 1.767847 1.088927 1.770853 0.000000 5 C 2.165624 1.530932 2.180177 2.156006 0.000000 6 C 2.777909 2.567771 2.880136 3.499069 1.546372 7 H 2.733166 2.920669 3.434828 3.825094 2.123783 8 H 3.808230 3.476055 3.779002 4.286957 2.150022 9 C 3.178420 3.038602 2.807873 4.096626 2.643216 10 H 2.634492 2.743177 2.400455 3.815175 2.909752 11 H 3.999853 4.028879 3.861294 5.101408 3.526280 12 C 4.118865 3.638650 3.062324 4.545834 3.281263 13 H 4.820874 4.233940 3.810902 5.062179 3.513994 14 H 3.867095 3.201292 2.438861 3.951339 3.130954 15 H 4.847662 4.487302 3.777881 5.411493 4.309324 16 C 3.480349 2.526594 2.789362 2.749726 1.551606 17 H 3.760799 2.757825 2.575891 3.097006 2.165955 18 H 4.317041 3.474833 3.789611 3.743430 2.183469 19 H 3.753120 2.753832 3.114588 2.527977 2.179711 20 O 2.723494 2.392046 3.332650 2.599650 1.375202 6 7 8 9 10 6 C 0.000000 7 H 1.092114 0.000000 8 H 1.092647 1.747534 0.000000 9 C 1.529459 2.132897 2.161074 0.000000 10 H 2.158154 2.456174 3.060581 1.092083 0.000000 11 H 2.119966 2.375577 2.453333 1.092075 1.739959 12 C 2.593988 3.496352 2.857025 1.525159 2.151400 13 H 2.796771 3.775925 2.628371 2.172985 3.065115 14 H 2.976753 3.936724 3.378405 2.182866 2.472897 15 H 3.514552 4.280384 3.784398 2.164690 2.535094 16 C 2.572419 3.439064 2.648958 3.413500 3.897303 17 H 2.850140 3.864874 2.983510 3.184217 3.657795 18 H 2.775282 3.611503 2.405423 3.764153 4.469136 19 H 3.508805 4.243617 3.655881 4.381670 4.712819 20 O 2.372533 2.455482 2.685196 3.773986 4.037009 11 12 13 14 15 11 H 0.000000 12 C 2.139297 0.000000 13 H 2.563990 1.091502 0.000000 14 H 3.056916 1.090062 1.762634 0.000000 15 H 2.408374 1.089975 1.762930 1.753354 0.000000 16 C 4.325995 3.377174 3.275886 3.001438 4.447923 17 H 4.144643 2.706296 2.644737 2.133460 3.702648 18 H 4.489668 3.710472 3.298797 3.576178 4.777531 19 H 5.340217 4.332991 4.287373 3.781314 5.371144 20 O 4.471489 4.571600 4.670448 4.491518 5.604297 16 17 18 19 20 16 C 0.000000 17 H 1.087191 0.000000 18 H 1.087938 1.772716 0.000000 19 H 1.088523 1.770289 1.774230 0.000000 20 O 2.271232 3.225857 2.535735 2.506782 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.886610 -1.514775 1.567184 2 6 0 0.901592 -0.431408 1.444762 3 1 0 0.045842 -0.015504 1.976700 4 1 0 1.814605 -0.046557 1.896489 5 6 0 0.869567 -0.064775 -0.041276 6 6 0 -0.321578 -0.698092 -0.797153 7 1 0 -0.033614 -1.732390 -0.997193 8 1 0 -0.399225 -0.208779 -1.771022 9 6 0 -1.690263 -0.719331 -0.114882 10 1 0 -1.628332 -1.285844 0.816715 11 1 0 -2.356329 -1.292161 -0.763614 12 6 0 -2.329281 0.638424 0.157636 13 1 0 -2.306453 1.271142 -0.731478 14 1 0 -1.824975 1.174974 0.961392 15 1 0 -3.370848 0.519796 0.456151 16 6 0 0.921348 1.476611 -0.211365 17 1 0 0.053309 1.916682 0.273228 18 1 0 0.914443 1.742040 -1.266404 19 1 0 1.822938 1.873332 0.251914 20 8 0 2.034216 -0.451316 -0.662049 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8772437 1.7320148 1.6654403 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.3632459120 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 = 330.3495023890 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.51D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.013944 0.002769 0.001563 Ang= 1.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647828784 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 -0.000013683 0.000011328 -0.000034973 2 6 -0.000040671 0.000029409 -0.000023492 3 1 0.000005027 0.000000219 -0.000068616 4 1 0.000004065 0.000006171 -0.000021364 5 6 0.000336424 -0.000260898 -0.000287906 6 6 -0.000093785 0.000104917 0.000084809 7 1 -0.000006107 0.000013260 0.000020727 8 1 0.000028853 0.000037095 0.000030567 9 6 0.000077173 0.000059420 0.000050162 10 1 0.000027414 0.000047776 0.000029963 11 1 0.000047204 0.000022336 0.000002905 12 6 0.000029900 -0.000070409 -0.000050854 13 1 -0.000002889 -0.000019237 0.000002565 14 1 -0.000000206 -0.000039363 -0.000007159 15 1 0.000026444 -0.000025483 -0.000020506 16 6 0.000008649 0.000080071 0.000060602 17 1 0.000021322 -0.000071391 -0.000040490 18 1 -0.000006055 -0.000044393 -0.000009256 19 1 -0.000002784 -0.000053987 -0.000021239 20 8 -0.000446295 0.000173159 0.000303554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446295 RMS 0.000106439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563980 RMS 0.000074372 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.71D-05 DEPred=-2.52D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 4.2426D-01 1.9882D-01 Trust test= 1.07D+00 RLast= 6.63D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00225 0.00230 0.00272 0.00322 0.00755 Eigenvalues --- 0.03031 0.03217 0.04327 0.04678 0.05102 Eigenvalues --- 0.05426 0.05450 0.05503 0.05632 0.05653 Eigenvalues --- 0.05719 0.06295 0.07651 0.08920 0.09258 Eigenvalues --- 0.12667 0.13083 0.15827 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16073 Eigenvalues --- 0.16102 0.18515 0.18982 0.21949 0.26449 Eigenvalues --- 0.26879 0.27966 0.28512 0.29341 0.33553 Eigenvalues --- 0.33824 0.33868 0.33883 0.33916 0.33967 Eigenvalues --- 0.34049 0.34086 0.34210 0.34261 0.34307 Eigenvalues --- 0.34397 0.34441 0.42656 0.46356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.86098554D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81424 0.11448 0.07128 Iteration 1 RMS(Cart)= 0.00325017 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 -0.00001 -0.00019 0.00019 0.00001 2.06050 R2 2.05992 -0.00004 -0.00021 0.00018 -0.00003 2.05989 R3 2.05777 0.00000 -0.00018 0.00021 0.00002 2.05780 R4 2.89304 -0.00016 -0.00066 0.00029 -0.00037 2.89267 R5 2.92222 -0.00023 -0.00072 0.00001 -0.00070 2.92151 R6 2.93211 -0.00009 -0.00075 0.00059 -0.00016 2.93195 R7 2.59876 -0.00056 -0.00003 -0.00099 -0.00101 2.59774 R8 2.06380 -0.00002 -0.00020 0.00020 0.00000 2.06379 R9 2.06480 -0.00001 -0.00020 0.00022 0.00002 2.06482 R10 2.89026 -0.00018 -0.00051 -0.00004 -0.00055 2.88971 R11 2.06374 0.00000 -0.00021 0.00026 0.00004 2.06378 R12 2.06372 -0.00004 -0.00024 0.00019 -0.00005 2.06368 R13 2.88213 -0.00017 -0.00056 0.00015 -0.00041 2.88172 R14 2.06264 -0.00001 -0.00021 0.00022 0.00001 2.06265 R15 2.05992 -0.00002 -0.00025 0.00028 0.00003 2.05995 R16 2.05975 -0.00003 -0.00020 0.00017 -0.00003 2.05972 R17 2.05449 -0.00006 -0.00023 0.00017 -0.00005 2.05444 R18 2.05590 0.00000 -0.00020 0.00022 0.00003 2.05593 R19 2.05701 -0.00003 -0.00019 0.00015 -0.00004 2.05697 A1 1.88969 0.00004 0.00011 -0.00004 0.00008 1.88977 A2 1.89241 0.00003 0.00013 0.00010 0.00023 1.89264 A3 1.92479 -0.00004 -0.00004 -0.00018 -0.00023 1.92456 A4 1.89752 0.00004 0.00012 0.00017 0.00028 1.89780 A5 1.94538 -0.00007 -0.00031 -0.00005 -0.00036 1.94502 A6 1.91301 -0.00001 0.00001 0.00001 0.00001 1.91302 A7 1.97415 -0.00008 0.00011 -0.00076 -0.00066 1.97349 A8 1.92156 0.00004 0.00011 -0.00024 -0.00013 1.92143 A9 1.93172 0.00002 -0.00011 0.00043 0.00032 1.93204 A10 1.95948 0.00002 0.00015 -0.00038 -0.00024 1.95925 A11 1.89292 0.00006 -0.00024 0.00098 0.00074 1.89366 A12 1.77367 -0.00004 -0.00004 0.00012 0.00008 1.77374 A13 1.84866 0.00001 0.00009 -0.00029 -0.00019 1.84846 A14 1.88284 0.00001 -0.00006 0.00020 0.00014 1.88298 A15 2.06798 -0.00007 -0.00023 -0.00045 -0.00068 2.06729 A16 1.85417 0.00000 0.00022 0.00013 0.00034 1.85451 A17 1.88023 0.00000 -0.00009 -0.00001 -0.00010 1.88013 A18 1.91795 0.00006 0.00013 0.00044 0.00057 1.91852 A19 1.91451 -0.00001 0.00001 -0.00003 -0.00002 1.91449 A20 1.86303 -0.00003 -0.00006 -0.00006 -0.00012 1.86290 A21 2.02894 0.00005 -0.00009 -0.00009 -0.00017 2.02877 A22 1.84339 0.00003 0.00024 0.00009 0.00033 1.84372 A23 1.91043 -0.00002 -0.00001 -0.00007 -0.00007 1.91036 A24 1.89395 -0.00001 -0.00007 0.00019 0.00012 1.89407 A25 1.94093 0.00000 -0.00006 0.00008 0.00002 1.94095 A26 1.95638 -0.00003 -0.00010 -0.00007 -0.00017 1.95622 A27 1.93096 -0.00004 -0.00021 0.00005 -0.00016 1.93080 A28 1.88139 0.00003 0.00012 0.00004 0.00015 1.88154 A29 1.88196 0.00002 0.00014 -0.00010 0.00004 1.88200 A30 1.86892 0.00003 0.00014 -0.00001 0.00012 1.86904 A31 1.90351 -0.00005 -0.00016 -0.00015 -0.00032 1.90319 A32 1.92673 -0.00005 -0.00008 -0.00021 -0.00030 1.92643 A33 1.92095 -0.00004 -0.00017 0.00006 -0.00011 1.92084 A34 1.90543 0.00004 0.00016 -0.00006 0.00010 1.90553 A35 1.90084 0.00006 0.00011 0.00033 0.00044 1.90128 A36 1.90612 0.00004 0.00015 0.00005 0.00019 1.90631 D1 0.95448 0.00000 -0.00028 0.00068 0.00040 0.95488 D2 -3.12077 0.00000 0.00009 -0.00061 -0.00053 -3.12129 D3 -1.17373 -0.00003 0.00003 -0.00036 -0.00033 -1.17406 D4 -1.14504 0.00002 -0.00019 0.00088 0.00069 -1.14435 D5 1.06290 0.00001 0.00017 -0.00041 -0.00024 1.06266 D6 3.00994 -0.00001 0.00012 -0.00016 -0.00004 3.00990 D7 3.03666 0.00001 -0.00015 0.00070 0.00056 3.03721 D8 -1.03859 0.00001 0.00022 -0.00059 -0.00037 -1.03896 D9 0.90845 -0.00001 0.00016 -0.00034 -0.00018 0.90827 D10 -1.38638 0.00000 0.00018 -0.00386 -0.00368 -1.39006 D11 2.91720 -0.00001 -0.00009 -0.00395 -0.00404 2.91316 D12 0.72550 -0.00004 -0.00002 -0.00439 -0.00441 0.72108 D13 2.70915 0.00000 -0.00017 -0.00260 -0.00278 2.70638 D14 0.72955 -0.00001 -0.00044 -0.00270 -0.00314 0.72641 D15 -1.46215 -0.00004 -0.00038 -0.00314 -0.00351 -1.46567 D16 0.76343 0.00001 -0.00006 -0.00311 -0.00317 0.76026 D17 -1.21618 0.00000 -0.00033 -0.00320 -0.00353 -1.21971 D18 2.87531 -0.00004 -0.00026 -0.00364 -0.00390 2.87140 D19 -1.06346 0.00001 0.00084 -0.00110 -0.00026 -1.06372 D20 3.12627 0.00003 0.00079 -0.00079 0.00000 3.12627 D21 1.02084 0.00003 0.00077 -0.00075 0.00002 1.02086 D22 1.15269 -0.00005 0.00118 -0.00260 -0.00142 1.15128 D23 -0.94076 -0.00004 0.00113 -0.00229 -0.00115 -0.94191 D24 -3.04619 -0.00003 0.00111 -0.00225 -0.00114 -3.04733 D25 -3.11132 0.00000 0.00094 -0.00156 -0.00061 -3.11193 D26 1.07841 0.00002 0.00090 -0.00125 -0.00035 1.07806 D27 -1.02702 0.00002 0.00088 -0.00121 -0.00034 -1.02735 D28 -1.05392 0.00004 0.00126 0.00563 0.00689 -1.04703 D29 -3.04311 0.00003 0.00101 0.00558 0.00658 -3.03653 D30 1.12464 0.00004 0.00120 0.00544 0.00664 1.13127 D31 1.04177 0.00000 0.00115 0.00494 0.00609 1.04786 D32 -0.94742 -0.00001 0.00089 0.00489 0.00578 -0.94164 D33 -3.06285 0.00000 0.00109 0.00475 0.00583 -3.05702 D34 3.05466 0.00003 0.00142 0.00531 0.00674 3.06140 D35 1.06547 0.00002 0.00117 0.00526 0.00643 1.07190 D36 -1.04997 0.00003 0.00136 0.00512 0.00648 -1.04348 D37 0.85271 -0.00001 0.00057 -0.00085 -0.00028 0.85243 D38 -1.25478 -0.00002 0.00053 -0.00091 -0.00038 -1.25516 D39 2.94370 -0.00001 0.00057 -0.00089 -0.00032 2.94338 D40 3.03336 0.00000 0.00052 -0.00103 -0.00051 3.03284 D41 0.92586 -0.00001 0.00048 -0.00109 -0.00061 0.92525 D42 -1.15885 -0.00001 0.00051 -0.00106 -0.00055 -1.15940 D43 -1.24619 0.00001 0.00076 -0.00086 -0.00009 -1.24629 D44 2.92950 0.00000 0.00073 -0.00092 -0.00019 2.92931 D45 0.84479 0.00001 0.00076 -0.00089 -0.00013 0.84466 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.009553 0.001800 NO RMS Displacement 0.003251 0.001200 NO Predicted change in Energy=-1.647613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.918418 -1.593014 1.467779 2 6 0 0.923489 -0.504356 1.406934 3 1 0 0.071661 -0.126421 1.972406 4 1 0 1.839555 -0.137878 1.867700 5 6 0 0.868407 -0.054692 -0.055229 6 6 0 -0.328411 -0.654144 -0.828790 7 1 0 -0.034034 -1.671882 -1.093853 8 1 0 -0.426238 -0.108929 -1.770632 9 6 0 -1.684995 -0.729743 -0.127138 10 1 0 -1.600628 -1.344150 0.771797 11 1 0 -2.354533 -1.275751 -0.795096 12 6 0 -2.335709 0.602953 0.227741 13 1 0 -2.335008 1.282556 -0.626380 14 1 0 -1.824808 1.102056 1.051236 15 1 0 -3.370747 0.454944 0.535635 16 6 0 0.905365 1.494170 -0.138218 17 1 0 0.040190 1.898029 0.381678 18 1 0 0.882036 1.818560 -1.176421 19 1 0 1.809909 1.871880 0.335041 20 8 0 2.026949 -0.395087 -0.712206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090368 0.000000 3 H 1.767071 1.090048 0.000000 4 H 1.768007 1.088939 1.771029 0.000000 5 C 2.165292 1.530736 2.179737 2.155853 0.000000 6 C 2.776741 2.566740 2.878410 3.498237 1.545999 7 H 2.734107 2.921284 3.435340 3.825480 2.123310 8 H 3.807613 3.474918 3.776048 4.286270 2.149803 9 C 3.172815 3.034529 2.803198 4.092937 2.642107 10 H 2.625246 2.734925 2.391834 3.806698 2.905651 11 H 3.991675 4.023607 3.855702 5.096627 3.525015 12 C 4.116954 3.638544 3.061253 4.546551 3.283128 13 H 4.820704 4.236180 3.811949 5.066068 3.517998 14 H 3.868100 3.203157 2.440144 3.953682 3.133007 15 H 4.843548 4.485519 3.775244 5.410460 4.310368 16 C 3.479957 2.526248 2.788568 2.749545 1.551523 17 H 3.760090 2.757322 2.574840 3.096917 2.165629 18 H 4.316474 3.474390 3.788769 3.743149 2.183192 19 H 3.752777 2.753397 3.113788 2.527656 2.179544 20 O 2.723271 2.391719 3.332038 2.599459 1.374666 6 7 8 9 10 6 C 0.000000 7 H 1.092112 0.000000 8 H 1.092655 1.747764 0.000000 9 C 1.529167 2.132566 2.161239 0.000000 10 H 2.157898 2.458104 3.060867 1.092107 0.000000 11 H 2.119600 2.372950 2.455905 1.092050 1.740174 12 C 2.593414 3.495597 2.854181 1.524942 2.151174 13 H 2.796106 3.773820 2.624680 2.172811 3.064930 14 H 2.976229 3.937387 3.374229 2.182568 2.472300 15 H 3.513907 4.279284 3.782453 2.164373 2.534922 16 C 2.571837 3.437964 2.647238 3.414071 3.894122 17 H 2.848628 3.863543 2.979576 3.184390 3.654613 18 H 2.774939 3.609596 2.404137 3.766230 4.467874 19 H 3.508234 4.242654 3.654834 4.381370 4.708010 20 O 2.372429 2.454284 2.687057 3.772642 4.032654 11 12 13 14 15 11 H 0.000000 12 C 2.139177 0.000000 13 H 2.563939 1.091505 0.000000 14 H 3.056717 1.090077 1.762748 0.000000 15 H 2.408078 1.089958 1.762945 1.753433 0.000000 16 C 4.327920 3.381236 3.283763 3.003731 4.451877 17 H 4.146369 2.710316 2.652650 2.135438 3.706843 18 H 4.493945 3.715273 3.307448 3.578105 4.782964 19 H 5.341102 4.336801 4.295576 3.783745 5.374676 20 O 4.469880 4.573004 4.674240 4.493016 5.604889 16 17 18 19 20 16 C 0.000000 17 H 1.087163 0.000000 18 H 1.087952 1.772764 0.000000 19 H 1.088503 1.770527 1.774348 0.000000 20 O 2.270837 3.225240 2.535064 2.506585 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.882120 -1.521603 1.560163 2 6 0 0.899227 -0.437721 1.442647 3 1 0 0.043208 -0.022646 1.974764 4 1 0 1.812224 -0.056318 1.897350 5 6 0 0.869956 -0.064722 -0.041661 6 6 0 -0.321603 -0.692485 -0.800749 7 1 0 -0.033858 -1.725449 -1.007866 8 1 0 -0.400175 -0.196425 -1.771134 9 6 0 -1.688919 -0.718390 -0.116550 10 1 0 -1.623890 -1.285663 0.814402 11 1 0 -2.354263 -1.292252 -0.765066 12 6 0 -2.331019 0.637163 0.158459 13 1 0 -2.310974 1.271080 -0.729872 14 1 0 -1.827021 1.173832 0.962349 15 1 0 -3.371874 0.515289 0.458087 16 6 0 0.923981 1.477251 -0.204837 17 1 0 0.055543 1.915954 0.280219 18 1 0 0.919028 1.747048 -1.258793 19 1 0 1.825392 1.870633 0.261583 20 8 0 2.034350 -0.450007 -0.662505 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803383 1.7317525 1.6653848 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.4059470077 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 = 330.3922043568 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.50D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002027 0.000250 0.000132 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647829799 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.000002592 0.000013035 -0.000000942 2 6 0.000035392 0.000032972 0.000072524 3 1 0.000047263 0.000002607 -0.000018069 4 1 -0.000009939 -0.000009569 -0.000007113 5 6 0.000208440 -0.000154592 -0.000106483 6 6 -0.000049920 -0.000001367 -0.000020205 7 1 -0.000002994 0.000020434 -0.000001567 8 1 -0.000022507 -0.000021153 0.000006585 9 6 -0.000017618 -0.000015518 -0.000018058 10 1 -0.000019362 0.000010687 -0.000045491 11 1 0.000004021 0.000023791 0.000016913 12 6 0.000017299 -0.000006520 -0.000005843 13 1 0.000005011 -0.000014147 0.000011893 14 1 -0.000002958 -0.000007577 -0.000014776 15 1 0.000014444 0.000003264 -0.000002450 16 6 0.000020438 0.000099528 0.000017628 17 1 -0.000007168 -0.000036984 -0.000019111 18 1 0.000000986 -0.000019081 0.000008603 19 1 -0.000017484 -0.000016656 -0.000012733 20 8 -0.000205935 0.000096844 0.000138693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208440 RMS 0.000055345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263745 RMS 0.000037143 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -1.01D-06 DEPred=-1.65D-06 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 4.2426D-01 6.6986D-02 Trust test= 6.16D-01 RLast= 2.23D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00211 0.00231 0.00290 0.00415 0.00730 Eigenvalues --- 0.03105 0.03261 0.04286 0.04689 0.05062 Eigenvalues --- 0.05428 0.05457 0.05506 0.05628 0.05660 Eigenvalues --- 0.05686 0.06405 0.07598 0.08927 0.09286 Eigenvalues --- 0.12657 0.13059 0.15738 0.15887 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16027 Eigenvalues --- 0.16088 0.18429 0.20071 0.22786 0.26122 Eigenvalues --- 0.27670 0.28031 0.28856 0.29741 0.33135 Eigenvalues --- 0.33794 0.33823 0.33879 0.33917 0.33963 Eigenvalues --- 0.34029 0.34082 0.34152 0.34235 0.34333 Eigenvalues --- 0.34389 0.34583 0.37953 0.43304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.78145748D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76287 0.20012 0.02062 0.01639 Iteration 1 RMS(Cart)= 0.00141123 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06050 -0.00001 -0.00004 0.00001 -0.00003 2.06047 R2 2.05989 -0.00005 -0.00003 -0.00009 -0.00012 2.05977 R3 2.05780 -0.00002 -0.00004 0.00001 -0.00003 2.05776 R4 2.89267 0.00004 -0.00005 0.00015 0.00010 2.89277 R5 2.92151 0.00010 0.00001 0.00023 0.00024 2.92175 R6 2.93195 0.00003 -0.00012 0.00026 0.00014 2.93210 R7 2.59774 -0.00026 0.00024 -0.00106 -0.00083 2.59692 R8 2.06379 -0.00002 -0.00004 -0.00001 -0.00005 2.06374 R9 2.06482 -0.00001 -0.00004 0.00002 -0.00002 2.06480 R10 2.88971 -0.00003 0.00002 -0.00016 -0.00014 2.88957 R11 2.06378 -0.00005 -0.00005 -0.00004 -0.00009 2.06369 R12 2.06368 -0.00002 -0.00004 -0.00004 -0.00007 2.06360 R13 2.88172 -0.00004 -0.00002 -0.00012 -0.00015 2.88158 R14 2.06265 -0.00002 -0.00004 0.00000 -0.00004 2.06261 R15 2.05995 -0.00002 -0.00006 0.00003 -0.00003 2.05992 R16 2.05972 -0.00001 -0.00003 -0.00002 -0.00005 2.05967 R17 2.05444 -0.00002 -0.00003 -0.00004 -0.00007 2.05437 R18 2.05593 -0.00001 -0.00005 0.00002 -0.00002 2.05591 R19 2.05697 -0.00003 -0.00003 -0.00004 -0.00007 2.05690 A1 1.88977 0.00001 0.00001 0.00008 0.00009 1.88985 A2 1.89264 0.00000 -0.00003 0.00003 0.00001 1.89265 A3 1.92456 0.00000 0.00004 -0.00008 -0.00004 1.92452 A4 1.89780 0.00000 -0.00004 0.00002 -0.00002 1.89779 A5 1.94502 0.00000 0.00002 -0.00002 0.00000 1.94502 A6 1.91302 0.00000 0.00000 -0.00004 -0.00004 1.91298 A7 1.97349 0.00011 0.00017 0.00027 0.00044 1.97393 A8 1.92143 -0.00003 0.00005 -0.00026 -0.00021 1.92121 A9 1.93204 -0.00004 -0.00009 0.00003 -0.00006 1.93198 A10 1.95925 -0.00007 0.00008 -0.00040 -0.00032 1.95893 A11 1.89366 0.00000 -0.00022 0.00053 0.00031 1.89397 A12 1.77374 0.00002 -0.00002 -0.00020 -0.00022 1.77352 A13 1.84846 -0.00001 0.00007 -0.00004 0.00003 1.84850 A14 1.88298 -0.00001 -0.00005 0.00002 -0.00003 1.88295 A15 2.06729 0.00005 0.00010 0.00013 0.00022 2.06751 A16 1.85451 0.00000 -0.00003 -0.00006 -0.00009 1.85443 A17 1.88013 0.00000 0.00001 0.00009 0.00010 1.88022 A18 1.91852 -0.00004 -0.00010 -0.00016 -0.00026 1.91826 A19 1.91449 0.00002 0.00001 0.00012 0.00012 1.91461 A20 1.86290 0.00002 0.00002 0.00001 0.00003 1.86293 A21 2.02877 -0.00006 0.00001 -0.00015 -0.00013 2.02863 A22 1.84372 -0.00001 -0.00002 0.00000 -0.00002 1.84370 A23 1.91036 0.00001 0.00001 0.00003 0.00004 1.91040 A24 1.89407 0.00001 -0.00003 0.00000 -0.00003 1.89404 A25 1.94095 -0.00001 -0.00002 0.00001 -0.00001 1.94094 A26 1.95622 -0.00001 0.00002 -0.00009 -0.00007 1.95615 A27 1.93080 0.00001 -0.00001 0.00007 0.00006 1.93086 A28 1.88154 0.00000 -0.00001 0.00003 0.00002 1.88156 A29 1.88200 0.00000 0.00002 0.00000 0.00002 1.88202 A30 1.86904 0.00000 0.00000 -0.00001 -0.00001 1.86904 A31 1.90319 -0.00004 0.00004 -0.00026 -0.00022 1.90297 A32 1.92643 -0.00002 0.00005 -0.00023 -0.00017 1.92626 A33 1.92084 0.00000 -0.00001 0.00005 0.00004 1.92088 A34 1.90553 0.00002 0.00001 -0.00001 0.00001 1.90554 A35 1.90128 0.00003 -0.00008 0.00035 0.00027 1.90155 A36 1.90631 0.00001 -0.00001 0.00010 0.00009 1.90640 D1 0.95488 0.00002 -0.00014 -0.00148 -0.00162 0.95326 D2 -3.12129 -0.00001 0.00013 -0.00201 -0.00188 -3.12317 D3 -1.17406 -0.00002 0.00009 -0.00238 -0.00229 -1.17635 D4 -1.14435 0.00001 -0.00019 -0.00151 -0.00170 -1.14605 D5 1.06266 -0.00002 0.00009 -0.00205 -0.00196 1.06070 D6 3.00990 -0.00003 0.00004 -0.00242 -0.00238 3.00752 D7 3.03721 0.00002 -0.00015 -0.00151 -0.00166 3.03556 D8 -1.03896 -0.00001 0.00013 -0.00204 -0.00192 -1.04088 D9 0.90827 -0.00002 0.00008 -0.00241 -0.00233 0.90594 D10 -1.39006 -0.00002 0.00084 -0.00107 -0.00023 -1.39029 D11 2.91316 -0.00001 0.00086 -0.00100 -0.00014 2.91302 D12 0.72108 0.00001 0.00098 -0.00091 0.00007 0.72115 D13 2.70638 0.00000 0.00057 -0.00061 -0.00004 2.70634 D14 0.72641 0.00000 0.00060 -0.00054 0.00006 0.72647 D15 -1.46567 0.00002 0.00071 -0.00044 0.00026 -1.46540 D16 0.76026 0.00001 0.00068 -0.00046 0.00021 0.76048 D17 -1.21971 0.00001 0.00070 -0.00039 0.00031 -1.21940 D18 2.87140 0.00003 0.00081 -0.00030 0.00052 2.87192 D19 -1.06372 -0.00005 0.00026 -0.00222 -0.00196 -1.06568 D20 3.12627 -0.00004 0.00019 -0.00191 -0.00172 3.12455 D21 1.02086 -0.00004 0.00018 -0.00192 -0.00174 1.01912 D22 1.15128 0.00002 0.00058 -0.00237 -0.00179 1.14949 D23 -0.94191 0.00003 0.00051 -0.00206 -0.00155 -0.94346 D24 -3.04733 0.00003 0.00050 -0.00208 -0.00157 -3.04890 D25 -3.11193 0.00000 0.00035 -0.00204 -0.00168 -3.11362 D26 1.07806 0.00001 0.00028 -0.00173 -0.00144 1.07661 D27 -1.02735 0.00001 0.00027 -0.00174 -0.00147 -1.02882 D28 -1.04703 -0.00001 -0.00145 -0.00033 -0.00178 -1.04881 D29 -3.03653 -0.00002 -0.00144 -0.00039 -0.00183 -3.03836 D30 1.13127 -0.00002 -0.00142 -0.00030 -0.00172 1.12955 D31 1.04786 0.00001 -0.00128 -0.00022 -0.00150 1.04636 D32 -0.94164 0.00000 -0.00127 -0.00029 -0.00155 -0.94319 D33 -3.05702 0.00001 -0.00125 -0.00019 -0.00145 -3.05847 D34 3.06140 -0.00001 -0.00136 -0.00032 -0.00168 3.05971 D35 1.07190 -0.00002 -0.00135 -0.00039 -0.00174 1.07016 D36 -1.04348 -0.00001 -0.00134 -0.00029 -0.00163 -1.04512 D37 0.85243 0.00000 0.00021 -0.00082 -0.00062 0.85182 D38 -1.25516 0.00000 0.00022 -0.00080 -0.00058 -1.25573 D39 2.94338 0.00000 0.00022 -0.00078 -0.00056 2.94281 D40 3.03284 0.00000 0.00023 -0.00075 -0.00052 3.03232 D41 0.92525 0.00000 0.00025 -0.00073 -0.00048 0.92477 D42 -1.15940 0.00000 0.00024 -0.00071 -0.00047 -1.15986 D43 -1.24629 0.00000 0.00019 -0.00073 -0.00054 -1.24683 D44 2.92931 0.00000 0.00021 -0.00071 -0.00050 2.92881 D45 0.84466 0.00000 0.00020 -0.00069 -0.00049 0.84417 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004191 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-4.274769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917135 -1.592347 1.468676 2 6 0 0.923720 -0.503748 1.407239 3 1 0 0.072897 -0.124225 1.973038 4 1 0 1.840625 -0.138330 1.867137 5 6 0 0.868317 -0.054834 -0.055197 6 6 0 -0.328470 -0.654554 -0.828851 7 1 0 -0.033989 -1.672261 -1.093808 8 1 0 -0.426211 -0.109491 -1.770776 9 6 0 -1.685259 -0.730022 -0.127740 10 1 0 -1.601767 -1.345615 0.770405 11 1 0 -2.355031 -1.274576 -0.796587 12 6 0 -2.334899 0.602744 0.228512 13 1 0 -2.332790 1.283564 -0.624610 14 1 0 -1.824122 1.100087 1.053127 15 1 0 -3.370308 0.455391 0.535373 16 6 0 0.904711 1.494092 -0.138657 17 1 0 0.038344 1.897488 0.379530 18 1 0 0.882907 1.817936 -1.177050 19 1 0 1.808267 1.872396 0.335932 20 8 0 2.026792 -0.394593 -0.711707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090352 0.000000 3 H 1.767061 1.089984 0.000000 4 H 1.767985 1.088921 1.770953 0.000000 5 C 2.165299 1.530788 2.179735 2.155858 0.000000 6 C 2.776620 2.567260 2.879744 3.498544 1.546125 7 H 2.734474 2.921963 3.437061 3.825482 2.123426 8 H 3.807557 3.475274 3.776965 4.286465 2.149884 9 C 3.172476 3.035479 2.805597 4.094080 2.642327 10 H 2.625515 2.737222 2.396377 3.809255 2.906724 11 H 3.992426 4.025076 3.858622 5.098039 3.525251 12 C 4.114871 3.637626 3.060937 4.546348 3.282300 13 H 4.818166 4.234117 3.810114 5.064383 3.516052 14 H 3.864761 3.201300 2.438003 3.953057 3.132324 15 H 4.842154 4.485396 3.776043 5.411092 4.309877 16 C 3.479911 2.526167 2.787493 2.750262 1.551600 17 H 3.759982 2.757900 2.574448 3.099314 2.165503 18 H 4.316372 3.474253 3.788292 3.743164 2.183125 19 H 3.752555 2.752486 3.110967 2.527579 2.179610 20 O 2.723972 2.391363 3.331465 2.598224 1.374229 6 7 8 9 10 6 C 0.000000 7 H 1.092085 0.000000 8 H 1.092643 1.747676 0.000000 9 C 1.529094 2.132556 2.160978 0.000000 10 H 2.157886 2.457624 3.060642 1.092057 0.000000 11 H 2.119532 2.373548 2.454956 1.092012 1.740091 12 C 2.593178 3.495478 2.854386 1.524864 2.151100 13 H 2.795588 3.773796 2.624756 2.172718 3.064806 14 H 2.976169 3.936982 3.375154 2.182437 2.472009 15 H 3.513668 4.279271 3.782211 2.164327 2.535073 16 C 2.571727 3.437916 2.647007 3.413905 3.895223 17 H 2.847395 3.862521 2.977851 3.183071 3.655197 18 H 2.775226 3.609584 2.404428 3.766778 4.469254 19 H 3.508252 4.242953 3.654994 4.380901 4.708788 20 O 2.372458 2.454639 2.687030 3.772645 4.033303 11 12 13 14 15 11 H 0.000000 12 C 2.139056 0.000000 13 H 2.564010 1.091484 0.000000 14 H 3.056523 1.090062 1.762727 0.000000 15 H 2.407839 1.089930 1.762916 1.753395 0.000000 16 C 4.327160 3.379999 3.280531 3.003685 4.450731 17 H 4.144091 2.707666 2.647164 2.135032 3.704436 18 H 4.493620 3.715719 3.306274 3.580085 4.783174 19 H 5.340325 4.334672 4.291586 3.782206 5.372645 20 O 4.470116 4.571984 4.672232 4.492021 5.604138 16 17 18 19 20 16 C 0.000000 17 H 1.087124 0.000000 18 H 1.087939 1.772726 0.000000 19 H 1.088467 1.770638 1.774365 0.000000 20 O 2.270371 3.224649 2.533831 2.506898 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.880634 -1.519013 1.562902 2 6 0 0.899477 -0.435395 1.443387 3 1 0 0.044593 -0.017847 1.975262 4 1 0 1.813420 -0.054691 1.896734 5 6 0 0.869870 -0.065114 -0.041648 6 6 0 -0.321832 -0.693909 -0.799914 7 1 0 -0.034208 -1.727169 -1.005577 8 1 0 -0.400275 -0.199274 -1.771022 9 6 0 -1.689309 -0.718525 -0.116151 10 1 0 -1.625218 -1.285797 0.814807 11 1 0 -2.355015 -1.291701 -0.764838 12 6 0 -2.330060 0.637655 0.158485 13 1 0 -2.308531 1.271648 -0.729731 14 1 0 -1.826064 1.173588 0.962846 15 1 0 -3.371271 0.516994 0.457264 16 6 0 0.923646 1.476675 -0.207349 17 1 0 0.054155 1.915655 0.275478 18 1 0 0.920208 1.744508 -1.261799 19 1 0 1.824164 1.871162 0.259778 20 8 0 2.034082 -0.450798 -0.661620 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8802535 1.7321017 1.6658017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.4246724168 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 = 330.4109269796 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.50D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000687 -0.000036 0.000060 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647830295 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 0.000004661 0.000001752 0.000007358 2 6 -0.000003176 0.000001115 0.000036076 3 1 -0.000001927 -0.000004609 0.000000492 4 1 -0.000004684 0.000001644 -0.000013573 5 6 0.000061511 -0.000100438 -0.000044556 6 6 -0.000007110 0.000001652 0.000003010 7 1 0.000005796 0.000003916 0.000000571 8 1 -0.000000631 -0.000003928 0.000001391 9 6 -0.000006449 -0.000007202 -0.000006668 10 1 -0.000002210 0.000002103 -0.000001964 11 1 -0.000003990 0.000000986 0.000000144 12 6 -0.000004064 0.000011192 0.000010149 13 1 -0.000004098 -0.000004188 0.000000112 14 1 -0.000006726 0.000003087 -0.000007574 15 1 -0.000002405 0.000001105 0.000003097 16 6 0.000010118 0.000104546 0.000006595 17 1 -0.000005295 -0.000013403 -0.000007338 18 1 0.000001094 -0.000006410 0.000003351 19 1 -0.000006927 -0.000008463 -0.000006189 20 8 -0.000023487 0.000015545 0.000015518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104546 RMS 0.000022646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075811 RMS 0.000011269 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -4.96D-07 DEPred=-4.27D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.50D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00197 0.00244 0.00296 0.00422 0.00782 Eigenvalues --- 0.03104 0.03220 0.04070 0.04690 0.04979 Eigenvalues --- 0.05420 0.05460 0.05505 0.05592 0.05637 Eigenvalues --- 0.05678 0.06375 0.07572 0.08917 0.09301 Eigenvalues --- 0.12663 0.13067 0.15255 0.15809 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16025 0.16059 Eigenvalues --- 0.16170 0.18307 0.19931 0.22865 0.24454 Eigenvalues --- 0.27632 0.28195 0.29264 0.29332 0.32961 Eigenvalues --- 0.33814 0.33846 0.33879 0.33912 0.33952 Eigenvalues --- 0.34009 0.34088 0.34166 0.34300 0.34345 Eigenvalues --- 0.34414 0.34512 0.39384 0.43759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.98623167D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11688 -0.04818 -0.04246 -0.01148 -0.01475 Iteration 1 RMS(Cart)= 0.00041789 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00000 0.00002 -0.00003 0.00000 2.06046 R2 2.05977 0.00000 0.00001 -0.00002 -0.00001 2.05976 R3 2.05776 -0.00001 0.00002 -0.00006 -0.00003 2.05773 R4 2.89277 0.00003 0.00010 0.00001 0.00012 2.89289 R5 2.92175 0.00002 0.00012 -0.00003 0.00008 2.92184 R6 2.93210 0.00008 0.00013 0.00023 0.00036 2.93246 R7 2.59692 -0.00003 -0.00017 -0.00012 -0.00029 2.59662 R8 2.06374 0.00000 0.00002 -0.00004 -0.00001 2.06373 R9 2.06480 0.00000 0.00003 -0.00004 -0.00001 2.06479 R10 2.88957 0.00003 0.00004 0.00002 0.00006 2.88963 R11 2.06369 0.00000 0.00002 -0.00004 -0.00002 2.06367 R12 2.06360 0.00000 0.00002 -0.00003 0.00000 2.06360 R13 2.88158 0.00002 0.00005 -0.00001 0.00004 2.88161 R14 2.06261 0.00000 0.00003 -0.00004 -0.00001 2.06259 R15 2.05992 -0.00001 0.00003 -0.00006 -0.00002 2.05990 R16 2.05967 0.00000 0.00002 -0.00002 0.00000 2.05967 R17 2.05437 0.00000 0.00002 -0.00005 -0.00003 2.05433 R18 2.05591 -0.00001 0.00003 -0.00005 -0.00002 2.05589 R19 2.05690 -0.00001 0.00002 -0.00006 -0.00005 2.05686 A1 1.88985 -0.00001 -0.00001 0.00002 0.00001 1.88986 A2 1.89265 0.00000 -0.00001 0.00001 0.00000 1.89265 A3 1.92452 0.00001 -0.00001 0.00007 0.00006 1.92458 A4 1.89779 0.00001 -0.00001 0.00007 0.00006 1.89785 A5 1.94502 0.00001 0.00004 -0.00001 0.00003 1.94505 A6 1.91298 -0.00002 0.00000 -0.00015 -0.00015 1.91283 A7 1.97393 0.00001 0.00001 0.00002 0.00004 1.97397 A8 1.92121 0.00000 -0.00004 -0.00012 -0.00016 1.92106 A9 1.93198 0.00000 0.00001 0.00007 0.00009 1.93207 A10 1.95893 -0.00001 -0.00007 -0.00010 -0.00017 1.95876 A11 1.89397 0.00001 0.00011 0.00013 0.00024 1.89422 A12 1.77352 0.00000 -0.00003 -0.00001 -0.00004 1.77348 A13 1.84850 -0.00001 -0.00004 -0.00006 -0.00010 1.84840 A14 1.88295 0.00000 0.00003 -0.00004 -0.00001 1.88293 A15 2.06751 0.00002 0.00005 0.00008 0.00013 2.06765 A16 1.85443 0.00000 -0.00004 0.00000 -0.00004 1.85439 A17 1.88022 0.00000 0.00001 0.00003 0.00004 1.88027 A18 1.91826 -0.00001 -0.00003 -0.00002 -0.00004 1.91822 A19 1.91461 -0.00001 0.00001 -0.00002 0.00000 1.91461 A20 1.86293 0.00000 -0.00001 0.00002 0.00002 1.86295 A21 2.02863 0.00002 0.00001 0.00008 0.00009 2.02872 A22 1.84370 0.00000 -0.00003 0.00001 -0.00002 1.84368 A23 1.91040 0.00000 0.00001 -0.00004 -0.00003 1.91037 A24 1.89404 -0.00001 -0.00001 -0.00006 -0.00007 1.89397 A25 1.94094 0.00000 0.00001 -0.00003 -0.00002 1.94092 A26 1.95615 0.00001 0.00000 0.00005 0.00005 1.95620 A27 1.93086 0.00000 0.00003 -0.00002 0.00001 1.93087 A28 1.88156 0.00000 -0.00001 0.00001 0.00001 1.88156 A29 1.88202 0.00000 -0.00002 0.00000 -0.00002 1.88199 A30 1.86904 0.00000 -0.00002 -0.00001 -0.00003 1.86900 A31 1.90297 -0.00002 -0.00001 -0.00014 -0.00015 1.90281 A32 1.92626 0.00000 -0.00003 -0.00006 -0.00008 1.92618 A33 1.92088 0.00000 0.00002 -0.00003 0.00000 1.92088 A34 1.90554 0.00001 -0.00002 0.00003 0.00001 1.90555 A35 1.90155 0.00001 0.00004 0.00014 0.00018 1.90172 A36 1.90640 0.00000 0.00000 0.00006 0.00005 1.90646 D1 0.95326 0.00001 -0.00014 0.00090 0.00076 0.95402 D2 -3.12317 0.00000 -0.00025 0.00069 0.00044 -3.12273 D3 -1.17635 0.00000 -0.00030 0.00065 0.00035 -1.17601 D4 -1.14605 0.00001 -0.00015 0.00083 0.00068 -1.14537 D5 1.06070 0.00000 -0.00026 0.00063 0.00037 1.06107 D6 3.00752 0.00000 -0.00031 0.00059 0.00028 3.00780 D7 3.03556 0.00001 -0.00016 0.00085 0.00069 3.03625 D8 -1.04088 0.00000 -0.00027 0.00065 0.00038 -1.04050 D9 0.90594 0.00000 -0.00032 0.00061 0.00028 0.90623 D10 -1.39029 -0.00001 -0.00016 -0.00020 -0.00036 -1.39065 D11 2.91302 0.00000 -0.00012 -0.00015 -0.00027 2.91276 D12 0.72115 0.00000 -0.00015 -0.00015 -0.00030 0.72086 D13 2.70634 0.00000 -0.00006 0.00002 -0.00004 2.70629 D14 0.72647 0.00001 -0.00002 0.00007 0.00005 0.72652 D15 -1.46540 0.00001 -0.00005 0.00007 0.00002 -1.46539 D16 0.76048 0.00000 -0.00006 0.00001 -0.00005 0.76043 D17 -1.21940 0.00001 -0.00001 0.00006 0.00005 -1.21935 D18 2.87192 0.00001 -0.00004 0.00006 0.00002 2.87194 D19 -1.06568 -0.00001 -0.00044 -0.00062 -0.00106 -1.06673 D20 3.12455 0.00000 -0.00039 -0.00054 -0.00093 3.12363 D21 1.01912 0.00000 -0.00038 -0.00056 -0.00094 1.01818 D22 1.14949 0.00000 -0.00050 -0.00076 -0.00126 1.14823 D23 -0.94346 0.00000 -0.00045 -0.00067 -0.00113 -0.94459 D24 -3.04890 0.00000 -0.00044 -0.00069 -0.00114 -3.05004 D25 -3.11362 0.00000 -0.00042 -0.00065 -0.00107 -3.11468 D26 1.07661 0.00000 -0.00037 -0.00057 -0.00094 1.07568 D27 -1.02882 0.00000 -0.00036 -0.00059 -0.00095 -1.02977 D28 -1.04881 0.00000 0.00024 -0.00006 0.00018 -1.04863 D29 -3.03836 0.00000 0.00027 -0.00007 0.00019 -3.03816 D30 1.12955 0.00000 0.00028 -0.00007 0.00021 1.12976 D31 1.04636 0.00000 0.00022 -0.00005 0.00017 1.04653 D32 -0.94319 0.00000 0.00025 -0.00007 0.00019 -0.94301 D33 -3.05847 0.00000 0.00026 -0.00006 0.00020 -3.05827 D34 3.05971 0.00000 0.00017 -0.00005 0.00013 3.05984 D35 1.07016 0.00000 0.00020 -0.00006 0.00014 1.07030 D36 -1.04512 0.00000 0.00021 -0.00006 0.00016 -1.04496 D37 0.85182 0.00000 -0.00023 0.00058 0.00035 0.85217 D38 -1.25573 0.00000 -0.00023 0.00055 0.00032 -1.25541 D39 2.94281 0.00000 -0.00022 0.00054 0.00032 2.94313 D40 3.03232 0.00001 -0.00019 0.00058 0.00039 3.03272 D41 0.92477 0.00000 -0.00019 0.00055 0.00036 0.92514 D42 -1.15986 0.00000 -0.00019 0.00055 0.00036 -1.15950 D43 -1.24683 0.00000 -0.00022 0.00054 0.00032 -1.24651 D44 2.92881 0.00000 -0.00022 0.00051 0.00029 2.92910 D45 0.84417 0.00000 -0.00022 0.00050 0.00029 0.84446 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002150 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-5.465119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917746 -1.592411 1.468848 2 6 0 0.923865 -0.503819 1.407252 3 1 0 0.072845 -0.124571 1.972925 4 1 0 1.840598 -0.137952 1.867090 5 6 0 0.868490 -0.055044 -0.055293 6 6 0 -0.328539 -0.654497 -0.828867 7 1 0 -0.034131 -1.672170 -1.094011 8 1 0 -0.426310 -0.109310 -1.770711 9 6 0 -1.685341 -0.729943 -0.127711 10 1 0 -1.601840 -1.345538 0.770418 11 1 0 -2.355148 -1.274489 -0.796526 12 6 0 -2.335079 0.602785 0.228588 13 1 0 -2.333348 1.283479 -0.624626 14 1 0 -1.824171 1.100336 1.052981 15 1 0 -3.370377 0.455326 0.535777 16 6 0 0.904880 1.494077 -0.138685 17 1 0 0.037888 1.897243 0.378600 18 1 0 0.884045 1.817859 -1.177108 19 1 0 1.807935 1.872408 0.336777 20 8 0 2.026861 -0.394667 -0.711731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090350 0.000000 3 H 1.767061 1.089977 0.000000 4 H 1.767966 1.088903 1.770969 0.000000 5 C 2.165393 1.530850 2.179805 2.155788 0.000000 6 C 2.777121 2.567381 2.879577 3.498593 1.546169 7 H 2.735082 2.922176 3.436946 3.825775 2.123383 8 H 3.807994 3.475350 3.776797 4.286407 2.149910 9 C 3.173155 3.035655 2.805417 4.094134 2.642497 10 H 2.626226 2.737377 2.396112 3.809374 2.906837 11 H 3.993098 4.025232 3.858409 5.098123 3.525382 12 C 4.115580 3.637930 3.061022 4.546390 3.282710 13 H 4.819023 4.234666 3.810464 5.064675 3.516753 14 H 3.865481 3.201644 2.438312 3.953057 3.132666 15 H 4.842710 4.485525 3.775904 5.410973 4.310201 16 C 3.480048 2.526237 2.787687 2.749949 1.551790 17 H 3.760382 2.758293 2.575039 3.099578 2.165545 18 H 4.316499 3.474290 3.788639 3.742637 2.183227 19 H 3.752198 2.752082 3.110538 2.526751 2.179758 20 O 2.723904 2.391360 3.331442 2.598252 1.374074 6 7 8 9 10 6 C 0.000000 7 H 1.092078 0.000000 8 H 1.092639 1.747644 0.000000 9 C 1.529125 2.132609 2.160971 0.000000 10 H 2.157903 2.457742 3.060632 1.092046 0.000000 11 H 2.119571 2.373556 2.455015 1.092009 1.740067 12 C 2.593294 3.495576 2.854414 1.524885 2.151088 13 H 2.795841 3.773935 2.624913 2.172719 3.064797 14 H 2.976190 3.937081 3.374981 2.182483 2.472160 15 H 3.513793 4.279367 3.782358 2.164353 2.534934 16 C 2.571778 3.437951 2.646965 3.414035 3.895321 17 H 2.846687 3.861927 2.976789 3.182449 3.654840 18 H 2.775640 3.609744 2.404865 3.767529 4.469850 19 H 3.508347 4.243158 3.655210 4.380749 4.708480 20 O 2.372581 2.454759 2.687176 3.772789 4.033410 11 12 13 14 15 11 H 0.000000 12 C 2.139023 0.000000 13 H 2.563831 1.091477 0.000000 14 H 3.056536 1.090050 1.762716 0.000000 15 H 2.407900 1.089931 1.762895 1.753365 0.000000 16 C 4.327296 3.380329 3.281251 3.003801 4.451036 17 H 4.143360 2.707231 2.646871 2.134740 3.704065 18 H 4.494422 3.716873 3.307932 3.580862 4.784409 19 H 5.340281 4.334537 4.292010 3.781698 5.372395 20 O 4.470267 4.572268 4.672814 4.492182 5.604368 16 17 18 19 20 16 C 0.000000 17 H 1.087107 0.000000 18 H 1.087930 1.772713 0.000000 19 H 1.088442 1.770715 1.774372 0.000000 20 O 2.270370 3.224545 2.533353 2.507375 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.881277 -1.519177 1.562937 2 6 0 0.899605 -0.435557 1.443371 3 1 0 0.044496 -0.018388 1.975168 4 1 0 1.813358 -0.054410 1.896683 5 6 0 0.870024 -0.065263 -0.041724 6 6 0 -0.321880 -0.693763 -0.800008 7 1 0 -0.034273 -1.726961 -1.005968 8 1 0 -0.400366 -0.198899 -1.770991 9 6 0 -1.689376 -0.718495 -0.116220 10 1 0 -1.625258 -1.285866 0.814663 11 1 0 -2.355082 -1.291624 -0.764943 12 6 0 -2.330296 0.637591 0.158603 13 1 0 -2.309166 1.271553 -0.729635 14 1 0 -1.826198 1.173657 0.962797 15 1 0 -3.371399 0.516758 0.457693 16 6 0 0.923722 1.476744 -0.207202 17 1 0 0.053591 1.915357 0.274765 18 1 0 0.921251 1.744619 -1.261635 19 1 0 1.823703 1.871305 0.260839 20 8 0 2.034158 -0.450683 -0.661662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8802520 1.7318823 1.6656225 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.4167399505 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 = 330.4029953817 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.50D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000001 -0.000013 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 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) = -311.647830353 A.U. after 15 cycles NFock= 15 Conv=0.11D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, 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 -0.000000233 0.000000955 0.000000380 2 6 0.000005332 0.000005159 0.000004979 3 1 -0.000002341 0.000001689 -0.000000829 4 1 0.000002673 0.000000014 0.000001822 5 6 -0.000018779 -0.000028074 -0.000001624 6 6 0.000004774 0.000004236 0.000004667 7 1 -0.000001791 -0.000003010 0.000000487 8 1 0.000000951 -0.000000389 -0.000002557 9 6 0.000000887 -0.000000773 -0.000001576 10 1 0.000000657 -0.000002842 0.000004305 11 1 -0.000000852 -0.000001026 -0.000003521 12 6 0.000001586 0.000003777 0.000002471 13 1 -0.000001770 0.000000199 -0.000003321 14 1 -0.000000375 0.000003385 -0.000000874 15 1 -0.000002431 -0.000003601 0.000000985 16 6 0.000006445 0.000033368 0.000000034 17 1 -0.000006077 -0.000004712 0.000000388 18 1 -0.000001500 -0.000003554 -0.000001735 19 1 -0.000000149 -0.000003414 -0.000001647 20 8 0.000012993 -0.000001387 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033368 RMS 0.000006912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021266 RMS 0.000003416 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.82D-08 DEPred=-5.47D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.78D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 0 -1 1 0 Eigenvalues --- 0.00196 0.00261 0.00287 0.00422 0.00768 Eigenvalues --- 0.03105 0.03117 0.03938 0.04693 0.04923 Eigenvalues --- 0.05427 0.05474 0.05494 0.05561 0.05639 Eigenvalues --- 0.05678 0.06356 0.07532 0.08927 0.09327 Eigenvalues --- 0.12670 0.13168 0.14277 0.15896 0.16000 Eigenvalues --- 0.16000 0.16005 0.16012 0.16043 0.16076 Eigenvalues --- 0.16384 0.18330 0.19716 0.22827 0.23748 Eigenvalues --- 0.27676 0.28213 0.29262 0.29773 0.33806 Eigenvalues --- 0.33837 0.33878 0.33900 0.33944 0.33971 Eigenvalues --- 0.34048 0.34094 0.34248 0.34328 0.34391 Eigenvalues --- 0.34460 0.34536 0.40753 0.43311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.76477493D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12964 -0.13039 -0.00179 0.00224 0.00030 Iteration 1 RMS(Cart)= 0.00014231 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 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R2 2.05976 0.00000 0.00000 0.00001 0.00000 2.05976 R3 2.05773 0.00000 0.00000 0.00001 0.00001 2.05774 R4 2.89289 0.00000 0.00002 0.00000 0.00002 2.89290 R5 2.92184 0.00000 0.00001 -0.00002 -0.00001 2.92183 R6 2.93246 0.00002 0.00005 0.00007 0.00012 2.93258 R7 2.59662 0.00001 -0.00004 0.00002 -0.00001 2.59661 R8 2.06373 0.00000 0.00000 0.00001 0.00001 2.06373 R9 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R10 2.88963 0.00000 0.00001 0.00000 0.00001 2.88964 R11 2.06367 0.00000 0.00000 0.00002 0.00001 2.06368 R12 2.06360 0.00000 0.00000 0.00001 0.00001 2.06361 R13 2.88161 0.00001 0.00001 0.00001 0.00002 2.88163 R14 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 R15 2.05990 0.00000 0.00000 0.00001 0.00000 2.05990 R16 2.05967 0.00000 0.00000 0.00001 0.00001 2.05968 R17 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R18 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 R19 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05685 A1 1.88986 0.00000 0.00000 0.00000 0.00000 1.88986 A2 1.89265 0.00000 0.00000 0.00000 0.00000 1.89264 A3 1.92458 0.00000 0.00001 -0.00002 -0.00001 1.92457 A4 1.89785 0.00000 0.00001 0.00002 0.00003 1.89787 A5 1.94505 0.00000 0.00000 -0.00003 -0.00002 1.94503 A6 1.91283 0.00000 -0.00002 0.00003 0.00001 1.91284 A7 1.97397 0.00001 0.00001 0.00003 0.00004 1.97401 A8 1.92106 0.00000 -0.00002 -0.00004 -0.00005 1.92100 A9 1.93207 0.00000 0.00001 -0.00001 0.00000 1.93207 A10 1.95876 0.00000 -0.00002 -0.00002 -0.00004 1.95872 A11 1.89422 0.00000 0.00003 0.00003 0.00006 1.89428 A12 1.77348 0.00000 -0.00001 0.00000 -0.00001 1.77347 A13 1.84840 0.00000 -0.00001 0.00002 0.00000 1.84840 A14 1.88293 0.00000 0.00000 -0.00001 -0.00001 1.88293 A15 2.06765 0.00000 0.00002 0.00001 0.00003 2.06768 A16 1.85439 0.00000 -0.00001 0.00000 -0.00001 1.85438 A17 1.88027 0.00000 0.00001 -0.00003 -0.00003 1.88024 A18 1.91822 0.00000 -0.00001 0.00002 0.00001 1.91823 A19 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A20 1.86295 0.00000 0.00000 -0.00002 -0.00002 1.86293 A21 2.02872 0.00001 0.00001 0.00003 0.00004 2.02876 A22 1.84368 0.00000 0.00000 0.00001 0.00001 1.84369 A23 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A24 1.89397 0.00000 -0.00001 -0.00002 -0.00003 1.89395 A25 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A26 1.95620 0.00000 0.00001 0.00003 0.00004 1.95624 A27 1.93087 0.00000 0.00000 -0.00005 -0.00004 1.93083 A28 1.88156 0.00000 0.00000 0.00001 0.00001 1.88157 A29 1.88199 0.00000 0.00000 0.00000 0.00000 1.88199 A30 1.86900 0.00000 0.00000 0.00001 0.00000 1.86900 A31 1.90281 -0.00001 -0.00002 -0.00006 -0.00008 1.90273 A32 1.92618 0.00000 -0.00001 -0.00003 -0.00004 1.92614 A33 1.92088 0.00000 0.00000 -0.00001 -0.00001 1.92086 A34 1.90555 0.00000 0.00000 0.00002 0.00002 1.90557 A35 1.90172 0.00001 0.00002 0.00005 0.00007 1.90180 A36 1.90646 0.00000 0.00001 0.00003 0.00004 1.90650 D1 0.95402 0.00000 0.00010 -0.00024 -0.00014 0.95388 D2 -3.12273 0.00000 0.00006 -0.00027 -0.00021 -3.12294 D3 -1.17601 0.00000 0.00005 -0.00030 -0.00025 -1.17625 D4 -1.14537 0.00000 0.00009 -0.00021 -0.00012 -1.14548 D5 1.06107 0.00000 0.00005 -0.00023 -0.00018 1.06088 D6 3.00780 0.00000 0.00004 -0.00026 -0.00022 3.00757 D7 3.03625 0.00000 0.00009 -0.00023 -0.00014 3.03611 D8 -1.04050 0.00000 0.00005 -0.00026 -0.00021 -1.04071 D9 0.90623 0.00000 0.00004 -0.00029 -0.00025 0.90598 D10 -1.39065 0.00000 -0.00003 -0.00002 -0.00006 -1.39071 D11 2.91276 0.00000 -0.00002 -0.00003 -0.00005 2.91271 D12 0.72086 0.00000 -0.00002 -0.00005 -0.00008 0.72078 D13 2.70629 0.00000 0.00000 0.00001 0.00002 2.70631 D14 0.72652 0.00000 0.00002 0.00001 0.00003 0.72654 D15 -1.46539 0.00000 0.00001 -0.00002 0.00000 -1.46539 D16 0.76043 0.00000 0.00000 0.00001 0.00001 0.76044 D17 -1.21935 0.00000 0.00002 0.00000 0.00002 -1.21932 D18 2.87194 0.00000 0.00001 -0.00002 -0.00001 2.87193 D19 -1.06673 0.00000 -0.00014 0.00006 -0.00008 -1.06681 D20 3.12363 0.00000 -0.00012 0.00009 -0.00003 3.12360 D21 1.01818 0.00000 -0.00012 0.00007 -0.00005 1.01813 D22 1.14823 0.00000 -0.00016 0.00006 -0.00010 1.14814 D23 -0.94459 0.00000 -0.00014 0.00009 -0.00005 -0.94464 D24 -3.05004 0.00000 -0.00014 0.00008 -0.00007 -3.05010 D25 -3.11468 0.00000 -0.00014 0.00009 -0.00005 -3.11473 D26 1.07568 0.00000 -0.00012 0.00012 0.00000 1.07568 D27 -1.02977 0.00000 -0.00012 0.00010 -0.00002 -1.02979 D28 -1.04863 0.00000 0.00001 0.00006 0.00007 -1.04856 D29 -3.03816 0.00000 0.00002 0.00006 0.00007 -3.03809 D30 1.12976 0.00000 0.00002 0.00008 0.00010 1.12985 D31 1.04653 0.00000 0.00001 0.00006 0.00007 1.04660 D32 -0.94301 0.00000 0.00002 0.00006 0.00007 -0.94293 D33 -3.05827 0.00000 0.00002 0.00008 0.00010 -3.05817 D34 3.05984 0.00000 0.00001 0.00004 0.00005 3.05989 D35 1.07030 0.00000 0.00001 0.00004 0.00005 1.07036 D36 -1.04496 0.00000 0.00001 0.00006 0.00008 -1.04488 D37 0.85217 0.00000 0.00005 0.00028 0.00033 0.85250 D38 -1.25541 0.00000 0.00004 0.00025 0.00030 -1.25512 D39 2.94313 0.00000 0.00004 0.00026 0.00030 2.94343 D40 3.03272 0.00000 0.00005 0.00030 0.00035 3.03307 D41 0.92514 0.00000 0.00005 0.00027 0.00032 0.92545 D42 -1.15950 0.00000 0.00005 0.00027 0.00032 -1.15918 D43 -1.24651 0.00000 0.00004 0.00031 0.00035 -1.24616 D44 2.92910 0.00000 0.00004 0.00028 0.00031 2.92941 D45 0.84446 0.00000 0.00004 0.00028 0.00032 0.84478 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.352869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5308 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5462 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5518 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3741 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5291 -DE/DX = 0.0 ! ! R11 R(9,10) 1.092 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0871 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0879 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0884 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2812 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4407 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2704 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7386 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.4432 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5972 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1002 -DE/DX = 0.0 ! ! A8 A(2,5,16) 110.0685 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.6993 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.2286 -DE/DX = 0.0 ! ! A11 A(6,5,20) 108.5308 -DE/DX = 0.0 ! ! A12 A(16,5,20) 101.6129 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.9053 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8842 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.4675 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2489 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7313 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9057 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6989 -DE/DX = 0.0 ! ! A20 A(6,9,11) 106.7393 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.2373 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6349 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4563 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5166 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2065 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0819 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6307 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8057 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8303 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.086 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.0231 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.3618 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0581 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.18 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9607 -DE/DX = 0.0 ! ! A36 A(18,16,19) 109.2319 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.6612 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9194 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -67.3801 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.6247 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 60.7947 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 172.334 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.9643 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.6163 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 51.923 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -79.6784 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 166.8888 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 41.302 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 155.0592 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 41.6263 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -83.9605 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 43.5694 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -69.8634 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 164.5498 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.1194 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 178.9707 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 58.3374 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 65.789 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -54.121 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -174.7543 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.4583 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 61.6318 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.0015 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -60.0821 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -174.074 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 64.7303 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 59.9616 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -54.0303 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -175.2259 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 175.3158 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 61.3239 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -59.8717 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 48.8257 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -71.9299 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 168.6291 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 173.762 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 53.0064 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -66.4346 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -71.4195 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 167.8249 -DE/DX = 0.0 ! ! D45 D(11,9,12,15) 48.3839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917746 -1.592411 1.468848 2 6 0 0.923865 -0.503819 1.407252 3 1 0 0.072845 -0.124571 1.972925 4 1 0 1.840598 -0.137952 1.867090 5 6 0 0.868490 -0.055044 -0.055293 6 6 0 -0.328539 -0.654497 -0.828867 7 1 0 -0.034131 -1.672170 -1.094011 8 1 0 -0.426310 -0.109310 -1.770711 9 6 0 -1.685341 -0.729943 -0.127711 10 1 0 -1.601840 -1.345538 0.770418 11 1 0 -2.355148 -1.274489 -0.796526 12 6 0 -2.335079 0.602785 0.228588 13 1 0 -2.333348 1.283479 -0.624626 14 1 0 -1.824171 1.100336 1.052981 15 1 0 -3.370377 0.455326 0.535777 16 6 0 0.904880 1.494077 -0.138685 17 1 0 0.037888 1.897243 0.378600 18 1 0 0.884045 1.817859 -1.177108 19 1 0 1.807935 1.872408 0.336777 20 8 0 2.026861 -0.394667 -0.711731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090350 0.000000 3 H 1.767061 1.089977 0.000000 4 H 1.767966 1.088903 1.770969 0.000000 5 C 2.165393 1.530850 2.179805 2.155788 0.000000 6 C 2.777121 2.567381 2.879577 3.498593 1.546169 7 H 2.735082 2.922176 3.436946 3.825775 2.123383 8 H 3.807994 3.475350 3.776797 4.286407 2.149910 9 C 3.173155 3.035655 2.805417 4.094134 2.642497 10 H 2.626226 2.737377 2.396112 3.809374 2.906837 11 H 3.993098 4.025232 3.858409 5.098123 3.525382 12 C 4.115580 3.637930 3.061022 4.546390 3.282710 13 H 4.819023 4.234666 3.810464 5.064675 3.516753 14 H 3.865481 3.201644 2.438312 3.953057 3.132666 15 H 4.842710 4.485525 3.775904 5.410973 4.310201 16 C 3.480048 2.526237 2.787687 2.749949 1.551790 17 H 3.760382 2.758293 2.575039 3.099578 2.165545 18 H 4.316499 3.474290 3.788639 3.742637 2.183227 19 H 3.752198 2.752082 3.110538 2.526751 2.179758 20 O 2.723904 2.391360 3.331442 2.598252 1.374074 6 7 8 9 10 6 C 0.000000 7 H 1.092078 0.000000 8 H 1.092639 1.747644 0.000000 9 C 1.529125 2.132609 2.160971 0.000000 10 H 2.157903 2.457742 3.060632 1.092046 0.000000 11 H 2.119571 2.373556 2.455015 1.092009 1.740067 12 C 2.593294 3.495576 2.854414 1.524885 2.151088 13 H 2.795841 3.773935 2.624913 2.172719 3.064797 14 H 2.976190 3.937081 3.374981 2.182483 2.472160 15 H 3.513793 4.279367 3.782358 2.164353 2.534934 16 C 2.571778 3.437951 2.646965 3.414035 3.895321 17 H 2.846687 3.861927 2.976789 3.182449 3.654840 18 H 2.775640 3.609744 2.404865 3.767529 4.469850 19 H 3.508347 4.243158 3.655210 4.380749 4.708480 20 O 2.372581 2.454759 2.687176 3.772789 4.033410 11 12 13 14 15 11 H 0.000000 12 C 2.139023 0.000000 13 H 2.563831 1.091477 0.000000 14 H 3.056536 1.090050 1.762716 0.000000 15 H 2.407900 1.089931 1.762895 1.753365 0.000000 16 C 4.327296 3.380329 3.281251 3.003801 4.451036 17 H 4.143360 2.707231 2.646871 2.134740 3.704065 18 H 4.494422 3.716873 3.307932 3.580862 4.784409 19 H 5.340281 4.334537 4.292010 3.781698 5.372395 20 O 4.470267 4.572268 4.672814 4.492182 5.604368 16 17 18 19 20 16 C 0.000000 17 H 1.087107 0.000000 18 H 1.087930 1.772713 0.000000 19 H 1.088442 1.770715 1.774372 0.000000 20 O 2.270370 3.224545 2.533353 2.507375 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.881277 -1.519177 1.562937 2 6 0 0.899605 -0.435557 1.443371 3 1 0 0.044496 -0.018388 1.975168 4 1 0 1.813358 -0.054410 1.896683 5 6 0 0.870024 -0.065263 -0.041724 6 6 0 -0.321880 -0.693763 -0.800008 7 1 0 -0.034273 -1.726961 -1.005968 8 1 0 -0.400366 -0.198899 -1.770991 9 6 0 -1.689376 -0.718495 -0.116220 10 1 0 -1.625258 -1.285866 0.814663 11 1 0 -2.355082 -1.291624 -0.764943 12 6 0 -2.330296 0.637591 0.158603 13 1 0 -2.309166 1.271553 -0.729635 14 1 0 -1.826198 1.173657 0.962797 15 1 0 -3.371399 0.516758 0.457693 16 6 0 0.923722 1.476744 -0.207202 17 1 0 0.053591 1.915357 0.274765 18 1 0 0.921251 1.744619 -1.261635 19 1 0 1.823703 1.871305 0.260839 20 8 0 2.034158 -0.450683 -0.661662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8802520 1.7318823 1.6656225 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28607 -10.34957 -10.29097 -10.28673 -10.28333 Alpha occ. eigenvalues -- -10.27807 -10.27671 -1.13224 -0.90649 -0.85632 Alpha occ. eigenvalues -- -0.80181 -0.79194 -0.70110 -0.63283 -0.57604 Alpha occ. eigenvalues -- -0.56109 -0.54863 -0.52941 -0.51214 -0.49450 Alpha occ. eigenvalues -- -0.48083 -0.47585 -0.45981 -0.45107 -0.42703 Alpha occ. eigenvalues -- -0.42173 -0.41760 -0.38598 -0.35866 Alpha virt. eigenvalues -- 0.02948 0.03670 0.03882 0.04145 0.05393 Alpha virt. eigenvalues -- 0.05619 0.05787 0.05908 0.06163 0.07989 Alpha virt. eigenvalues -- 0.08131 0.08538 0.08631 0.09974 0.11006 Alpha virt. eigenvalues -- 0.11711 0.12081 0.12263 0.12296 0.12544 Alpha virt. eigenvalues -- 0.13469 0.14160 0.14318 0.14544 0.14860 Alpha virt. eigenvalues -- 0.15084 0.15426 0.15804 0.16618 0.16888 Alpha virt. eigenvalues -- 0.17251 0.17661 0.18302 0.18984 0.19816 Alpha virt. eigenvalues -- 0.19883 0.21516 0.21936 0.22666 0.23428 Alpha virt. eigenvalues -- 0.23845 0.24951 0.25353 0.25970 0.26633 Alpha virt. eigenvalues -- 0.27065 0.27724 0.28078 0.28298 0.28842 Alpha virt. eigenvalues -- 0.29632 0.30007 0.30246 0.30746 0.31301 Alpha virt. eigenvalues -- 0.31548 0.32444 0.32796 0.33222 0.33857 Alpha virt. eigenvalues -- 0.34379 0.34991 0.35209 0.35517 0.36271 Alpha virt. eigenvalues -- 0.36898 0.37465 0.37574 0.38387 0.38428 Alpha virt. eigenvalues -- 0.38753 0.39050 0.39820 0.40028 0.40382 Alpha virt. eigenvalues -- 0.40880 0.41551 0.42052 0.42569 0.42743 Alpha virt. eigenvalues -- 0.43301 0.43817 0.44087 0.44739 0.45600 Alpha virt. eigenvalues -- 0.45982 0.46347 0.47316 0.47385 0.47804 Alpha virt. eigenvalues -- 0.48164 0.49121 0.50176 0.50372 0.50731 Alpha virt. eigenvalues -- 0.51248 0.52150 0.52339 0.52943 0.53457 Alpha virt. eigenvalues -- 0.54071 0.54760 0.54784 0.55824 0.56322 Alpha virt. eigenvalues -- 0.56848 0.57732 0.58210 0.58468 0.59087 Alpha virt. eigenvalues -- 0.59243 0.60099 0.60518 0.60963 0.61116 Alpha virt. eigenvalues -- 0.61780 0.62297 0.63226 0.63934 0.64290 Alpha virt. eigenvalues -- 0.65677 0.66346 0.66686 0.67596 0.68468 Alpha virt. eigenvalues -- 0.68868 0.69733 0.70008 0.70225 0.71523 Alpha virt. eigenvalues -- 0.71703 0.72593 0.73345 0.74822 0.75262 Alpha virt. eigenvalues -- 0.75351 0.77788 0.78039 0.78551 0.79130 Alpha virt. eigenvalues -- 0.79827 0.80517 0.81181 0.81741 0.82809 Alpha virt. eigenvalues -- 0.82842 0.84010 0.84292 0.84660 0.85230 Alpha virt. eigenvalues -- 0.86651 0.87185 0.87432 0.88700 0.89086 Alpha virt. eigenvalues -- 0.89125 0.90257 0.90804 0.90957 0.91631 Alpha virt. eigenvalues -- 0.92155 0.92389 0.92967 0.94837 0.95075 Alpha virt. eigenvalues -- 0.95377 0.96066 0.96837 0.97972 0.98234 Alpha virt. eigenvalues -- 0.98613 1.00130 1.00482 1.01321 1.02307 Alpha virt. eigenvalues -- 1.03062 1.03480 1.03951 1.05198 1.06105 Alpha virt. eigenvalues -- 1.06495 1.06956 1.07963 1.08449 1.09124 Alpha virt. eigenvalues -- 1.10210 1.10698 1.11400 1.11970 1.12988 Alpha virt. eigenvalues -- 1.13337 1.14411 1.15146 1.15596 1.16007 Alpha virt. eigenvalues -- 1.16125 1.17551 1.18428 1.19140 1.19651 Alpha virt. eigenvalues -- 1.20093 1.20834 1.21777 1.22569 1.23627 Alpha virt. eigenvalues -- 1.24148 1.24254 1.25110 1.25970 1.27068 Alpha virt. eigenvalues -- 1.28340 1.28854 1.29358 1.29758 1.31229 Alpha virt. eigenvalues -- 1.33402 1.34314 1.34444 1.34765 1.35709 Alpha virt. eigenvalues -- 1.35963 1.37120 1.37679 1.39273 1.40314 Alpha virt. eigenvalues -- 1.40925 1.41663 1.42275 1.42713 1.43912 Alpha virt. eigenvalues -- 1.44919 1.45532 1.46307 1.47150 1.47244 Alpha virt. eigenvalues -- 1.47770 1.48989 1.49554 1.50423 1.51101 Alpha virt. eigenvalues -- 1.52429 1.52872 1.53899 1.54404 1.55148 Alpha virt. eigenvalues -- 1.55423 1.55891 1.57266 1.58393 1.58716 Alpha virt. eigenvalues -- 1.59452 1.60465 1.60791 1.61682 1.62221 Alpha virt. eigenvalues -- 1.63804 1.64066 1.65023 1.65558 1.66021 Alpha virt. eigenvalues -- 1.66733 1.66797 1.67505 1.68871 1.70390 Alpha virt. eigenvalues -- 1.70877 1.71082 1.71937 1.72932 1.73986 Alpha virt. eigenvalues -- 1.74036 1.75120 1.76152 1.76630 1.77786 Alpha virt. eigenvalues -- 1.77984 1.78331 1.78916 1.79714 1.81033 Alpha virt. eigenvalues -- 1.82605 1.83117 1.84127 1.84295 1.86178 Alpha virt. eigenvalues -- 1.87190 1.87730 1.88271 1.88665 1.90980 Alpha virt. eigenvalues -- 1.91698 1.92237 1.92820 1.93512 1.94274 Alpha virt. eigenvalues -- 1.96385 1.97263 1.98568 1.99155 1.99686 Alpha virt. eigenvalues -- 1.99979 2.00372 2.01605 2.02454 2.04084 Alpha virt. eigenvalues -- 2.05277 2.06007 2.07519 2.08422 2.10165 Alpha virt. eigenvalues -- 2.11554 2.12452 2.13341 2.14903 2.16322 Alpha virt. eigenvalues -- 2.17712 2.17848 2.18373 2.19290 2.20608 Alpha virt. eigenvalues -- 2.21062 2.22970 2.24207 2.24327 2.25033 Alpha virt. eigenvalues -- 2.27260 2.28213 2.30807 2.31944 2.33005 Alpha virt. eigenvalues -- 2.33649 2.34067 2.34980 2.35633 2.37317 Alpha virt. eigenvalues -- 2.39369 2.40592 2.41200 2.42690 2.44092 Alpha virt. eigenvalues -- 2.45691 2.48499 2.50601 2.51802 2.55506 Alpha virt. eigenvalues -- 2.57230 2.61569 2.63065 2.64860 2.67087 Alpha virt. eigenvalues -- 2.68711 2.73778 2.76190 2.76691 2.79144 Alpha virt. eigenvalues -- 2.86496 2.90795 2.93921 2.95898 2.97416 Alpha virt. eigenvalues -- 3.02262 3.04156 3.06430 3.09129 3.15221 Alpha virt. eigenvalues -- 3.16912 3.19628 3.22892 3.24312 3.25963 Alpha virt. eigenvalues -- 3.27925 3.29150 3.31085 3.31819 3.33293 Alpha virt. eigenvalues -- 3.34444 3.36428 3.38234 3.39042 3.39849 Alpha virt. eigenvalues -- 3.42385 3.42750 3.44067 3.44700 3.46543 Alpha virt. eigenvalues -- 3.47811 3.49219 3.49736 3.51598 3.52193 Alpha virt. eigenvalues -- 3.53954 3.54285 3.54980 3.56055 3.58055 Alpha virt. eigenvalues -- 3.58841 3.60358 3.61052 3.62327 3.63361 Alpha virt. eigenvalues -- 3.64039 3.65046 3.65920 3.67062 3.67286 Alpha virt. eigenvalues -- 3.68763 3.69107 3.70055 3.71089 3.72593 Alpha virt. eigenvalues -- 3.74135 3.75082 3.76871 3.77372 3.78973 Alpha virt. eigenvalues -- 3.79804 3.80117 3.81697 3.82597 3.82990 Alpha virt. eigenvalues -- 3.83885 3.85388 3.86047 3.87550 3.89659 Alpha virt. eigenvalues -- 3.90044 3.91972 3.92213 3.93869 3.95771 Alpha virt. eigenvalues -- 3.96516 3.97836 3.99382 3.99539 4.01436 Alpha virt. eigenvalues -- 4.02349 4.03960 4.04990 4.06991 4.07341 Alpha virt. eigenvalues -- 4.08678 4.09961 4.10463 4.11702 4.12887 Alpha virt. eigenvalues -- 4.14479 4.14654 4.17542 4.18173 4.19530 Alpha virt. eigenvalues -- 4.21820 4.22249 4.25011 4.25471 4.26838 Alpha virt. eigenvalues -- 4.28065 4.29130 4.31954 4.34348 4.35859 Alpha virt. eigenvalues -- 4.37546 4.39114 4.40762 4.42266 4.43971 Alpha virt. eigenvalues -- 4.45381 4.45810 4.47719 4.48678 4.50227 Alpha virt. eigenvalues -- 4.52515 4.53204 4.54644 4.56499 4.58513 Alpha virt. eigenvalues -- 4.58938 4.60536 4.63775 4.64586 4.65521 Alpha virt. eigenvalues -- 4.66095 4.67250 4.68310 4.70186 4.70423 Alpha virt. eigenvalues -- 4.71768 4.74356 4.75474 4.77925 4.78673 Alpha virt. eigenvalues -- 4.80190 4.80772 4.84135 4.85912 4.88278 Alpha virt. eigenvalues -- 4.89320 4.91637 4.93374 4.94888 4.96221 Alpha virt. eigenvalues -- 4.96846 4.98974 4.99666 5.01922 5.03774 Alpha virt. eigenvalues -- 5.04754 5.06057 5.06218 5.08386 5.08629 Alpha virt. eigenvalues -- 5.11124 5.13402 5.14003 5.15802 5.16611 Alpha virt. eigenvalues -- 5.17941 5.19593 5.22174 5.22806 5.24261 Alpha virt. eigenvalues -- 5.26317 5.27917 5.28900 5.29627 5.31072 Alpha virt. eigenvalues -- 5.32788 5.34677 5.36380 5.38954 5.40943 Alpha virt. eigenvalues -- 5.41801 5.43274 5.44518 5.46292 5.46805 Alpha virt. eigenvalues -- 5.49389 5.51480 5.53382 5.56226 5.57225 Alpha virt. eigenvalues -- 5.58271 5.63069 5.64941 5.68620 5.69571 Alpha virt. eigenvalues -- 5.75343 5.81849 5.82336 5.84164 5.87961 Alpha virt. eigenvalues -- 5.89589 5.91892 5.95336 5.96310 5.99793 Alpha virt. eigenvalues -- 6.00915 6.01459 6.02605 6.04407 6.07140 Alpha virt. eigenvalues -- 6.08094 6.10099 6.10442 6.31554 6.33414 Alpha virt. eigenvalues -- 6.36865 6.42295 6.53615 6.56362 6.63263 Alpha virt. eigenvalues -- 6.63610 6.65482 6.68866 6.73934 6.74515 Alpha virt. eigenvalues -- 6.75521 6.77154 6.81203 6.82770 7.10879 Alpha virt. eigenvalues -- 7.13458 7.18358 7.53432 7.55641 7.57849 Alpha virt. eigenvalues -- 15.26910 17.18941 17.37992 17.69607 17.86928 Alpha virt. eigenvalues -- 18.64730 19.32254 Beta occ. eigenvalues -- -19.26621 -10.35000 -10.28905 -10.28668 -10.28293 Beta occ. eigenvalues -- -10.27807 -10.27643 -1.08083 -0.90007 -0.84680 Beta occ. eigenvalues -- -0.79694 -0.79104 -0.69823 -0.62395 -0.56667 Beta occ. eigenvalues -- -0.55211 -0.54256 -0.51625 -0.50733 -0.48441 Beta occ. eigenvalues -- -0.47583 -0.46696 -0.45306 -0.44213 -0.42015 Beta occ. eigenvalues -- -0.41610 -0.40917 -0.34050 Beta virt. eigenvalues -- -0.05511 0.02969 0.03728 0.03934 0.04167 Beta virt. eigenvalues -- 0.05440 0.05635 0.05833 0.05933 0.06201 Beta virt. eigenvalues -- 0.08014 0.08162 0.08551 0.08665 0.10033 Beta virt. eigenvalues -- 0.11050 0.11746 0.12116 0.12317 0.12328 Beta virt. eigenvalues -- 0.12588 0.13599 0.14188 0.14406 0.14620 Beta virt. eigenvalues -- 0.14889 0.15111 0.15468 0.15875 0.16637 Beta virt. eigenvalues -- 0.16927 0.17301 0.17718 0.18336 0.19037 Beta virt. eigenvalues -- 0.19843 0.19910 0.21596 0.22022 0.22755 Beta virt. eigenvalues -- 0.23481 0.23976 0.25133 0.25415 0.26035 Beta virt. eigenvalues -- 0.26728 0.27187 0.27796 0.28183 0.28361 Beta virt. eigenvalues -- 0.28908 0.29912 0.30035 0.30334 0.30883 Beta virt. eigenvalues -- 0.31400 0.31708 0.32518 0.32840 0.33293 Beta virt. eigenvalues -- 0.33884 0.34448 0.35037 0.35288 0.35610 Beta virt. eigenvalues -- 0.36293 0.36912 0.37545 0.37685 0.38403 Beta virt. eigenvalues -- 0.38469 0.38755 0.39113 0.39942 0.40096 Beta virt. eigenvalues -- 0.40496 0.40973 0.41579 0.42073 0.42613 Beta virt. eigenvalues -- 0.42786 0.43408 0.44072 0.44127 0.44929 Beta virt. eigenvalues -- 0.45689 0.46017 0.46372 0.47344 0.47476 Beta virt. eigenvalues -- 0.47938 0.48220 0.49191 0.50227 0.50417 Beta virt. eigenvalues -- 0.50733 0.51319 0.52222 0.52376 0.52963 Beta virt. eigenvalues -- 0.53545 0.54169 0.54772 0.54819 0.55875 Beta virt. eigenvalues -- 0.56332 0.56906 0.57813 0.58228 0.58503 Beta virt. eigenvalues -- 0.59129 0.59351 0.60109 0.60628 0.61009 Beta virt. eigenvalues -- 0.61192 0.61836 0.62363 0.63335 0.63969 Beta virt. eigenvalues -- 0.64476 0.65739 0.66507 0.66734 0.67667 Beta virt. eigenvalues -- 0.68544 0.69164 0.69770 0.70082 0.70345 Beta virt. eigenvalues -- 0.71603 0.71863 0.72711 0.73421 0.74965 Beta virt. eigenvalues -- 0.75314 0.75399 0.77826 0.78082 0.78752 Beta virt. eigenvalues -- 0.79170 0.79850 0.80568 0.81306 0.81795 Beta virt. eigenvalues -- 0.82880 0.82945 0.84089 0.84310 0.84695 Beta virt. eigenvalues -- 0.85277 0.86684 0.87215 0.87459 0.88786 Beta virt. eigenvalues -- 0.89116 0.89187 0.90282 0.90895 0.90994 Beta virt. eigenvalues -- 0.91710 0.92197 0.92421 0.93008 0.94875 Beta virt. eigenvalues -- 0.95245 0.95515 0.96169 0.96896 0.98078 Beta virt. eigenvalues -- 0.98378 0.98651 1.00334 1.00694 1.01371 Beta virt. eigenvalues -- 1.02380 1.03129 1.03542 1.04041 1.05262 Beta virt. eigenvalues -- 1.06161 1.06594 1.06983 1.07983 1.08548 Beta virt. eigenvalues -- 1.09137 1.10260 1.10697 1.11415 1.11985 Beta virt. eigenvalues -- 1.13048 1.13346 1.14461 1.15203 1.15647 Beta virt. eigenvalues -- 1.16063 1.16185 1.17738 1.18480 1.19234 Beta virt. eigenvalues -- 1.19708 1.20121 1.20865 1.21879 1.22766 Beta virt. eigenvalues -- 1.23830 1.24171 1.24289 1.25155 1.26025 Beta virt. eigenvalues -- 1.27125 1.28371 1.28929 1.29387 1.29798 Beta virt. eigenvalues -- 1.31233 1.33450 1.34370 1.34509 1.34966 Beta virt. eigenvalues -- 1.35886 1.36029 1.37239 1.37692 1.39363 Beta virt. eigenvalues -- 1.40360 1.40986 1.42097 1.42319 1.42801 Beta virt. eigenvalues -- 1.44012 1.44979 1.45699 1.46361 1.47166 Beta virt. eigenvalues -- 1.47319 1.48274 1.49050 1.49815 1.50491 Beta virt. eigenvalues -- 1.51271 1.52456 1.52934 1.53934 1.54436 Beta virt. eigenvalues -- 1.55220 1.55509 1.56018 1.57349 1.58473 Beta virt. eigenvalues -- 1.58780 1.59491 1.60547 1.60811 1.61818 Beta virt. eigenvalues -- 1.62322 1.63886 1.64111 1.65177 1.65653 Beta virt. eigenvalues -- 1.66055 1.66762 1.66929 1.67565 1.68934 Beta virt. eigenvalues -- 1.70433 1.70910 1.71176 1.72054 1.72998 Beta virt. eigenvalues -- 1.74049 1.74128 1.75214 1.76295 1.76688 Beta virt. eigenvalues -- 1.77907 1.78090 1.78481 1.79008 1.79772 Beta virt. eigenvalues -- 1.81136 1.82724 1.83202 1.84259 1.84431 Beta virt. eigenvalues -- 1.86246 1.87284 1.87805 1.88387 1.88778 Beta virt. eigenvalues -- 1.91077 1.91738 1.92354 1.93003 1.93674 Beta virt. eigenvalues -- 1.94322 1.96517 1.97538 1.98638 1.99282 Beta virt. eigenvalues -- 1.99932 2.00260 2.00487 2.01754 2.02564 Beta virt. eigenvalues -- 2.04415 2.05387 2.06232 2.07607 2.08523 Beta virt. eigenvalues -- 2.10493 2.11795 2.12858 2.13533 2.15034 Beta virt. eigenvalues -- 2.16465 2.17830 2.18134 2.18575 2.19440 Beta virt. eigenvalues -- 2.20745 2.21247 2.23126 2.24361 2.24530 Beta virt. eigenvalues -- 2.25361 2.27375 2.28514 2.30991 2.32102 Beta virt. eigenvalues -- 2.33324 2.33742 2.34380 2.35119 2.35827 Beta virt. eigenvalues -- 2.37588 2.39771 2.40802 2.41349 2.42973 Beta virt. eigenvalues -- 2.44422 2.45909 2.48846 2.50784 2.51942 Beta virt. eigenvalues -- 2.55899 2.57658 2.62221 2.63768 2.65567 Beta virt. eigenvalues -- 2.68147 2.69315 2.74648 2.76594 2.77097 Beta virt. eigenvalues -- 2.79477 2.86972 2.91665 2.94696 2.97156 Beta virt. eigenvalues -- 2.98260 3.02578 3.04489 3.07475 3.09387 Beta virt. eigenvalues -- 3.15565 3.17203 3.19738 3.23039 3.24399 Beta virt. eigenvalues -- 3.26049 3.28094 3.29317 3.31266 3.32065 Beta virt. eigenvalues -- 3.33440 3.34592 3.36645 3.38366 3.39187 Beta virt. eigenvalues -- 3.40106 3.42464 3.42814 3.44156 3.44777 Beta virt. eigenvalues -- 3.46599 3.47875 3.49338 3.49823 3.51741 Beta virt. eigenvalues -- 3.52263 3.54044 3.54433 3.55075 3.56142 Beta virt. eigenvalues -- 3.58209 3.59000 3.60442 3.61196 3.62391 Beta virt. eigenvalues -- 3.63503 3.64127 3.65147 3.66034 3.67290 Beta virt. eigenvalues -- 3.67408 3.68915 3.69204 3.70129 3.71186 Beta virt. eigenvalues -- 3.72732 3.74250 3.75302 3.77025 3.77451 Beta virt. eigenvalues -- 3.79123 3.79960 3.80269 3.81779 3.82646 Beta virt. eigenvalues -- 3.83065 3.84053 3.85467 3.86140 3.87748 Beta virt. eigenvalues -- 3.89780 3.90214 3.92141 3.92354 3.94040 Beta virt. eigenvalues -- 3.95908 3.96759 3.97985 3.99497 3.99723 Beta virt. eigenvalues -- 4.01508 4.02461 4.04072 4.05069 4.07124 Beta virt. eigenvalues -- 4.07419 4.08877 4.10115 4.10702 4.11798 Beta virt. eigenvalues -- 4.12990 4.14621 4.14780 4.17658 4.18314 Beta virt. eigenvalues -- 4.19612 4.21884 4.22663 4.25114 4.25613 Beta virt. eigenvalues -- 4.26967 4.28140 4.29380 4.32253 4.34465 Beta virt. eigenvalues -- 4.36000 4.38206 4.39334 4.40940 4.42912 Beta virt. eigenvalues -- 4.44063 4.45579 4.45961 4.47859 4.48728 Beta virt. eigenvalues -- 4.50357 4.52605 4.53325 4.54744 4.56651 Beta virt. eigenvalues -- 4.58660 4.59017 4.60616 4.63858 4.64706 Beta virt. eigenvalues -- 4.65558 4.66136 4.67335 4.68411 4.70314 Beta virt. eigenvalues -- 4.70502 4.71840 4.74394 4.75602 4.78097 Beta virt. eigenvalues -- 4.78846 4.80278 4.80835 4.84184 4.85989 Beta virt. eigenvalues -- 4.88575 4.89451 4.91857 4.93653 4.95194 Beta virt. eigenvalues -- 4.96333 4.97014 4.99362 5.00111 5.01974 Beta virt. eigenvalues -- 5.03890 5.05230 5.06188 5.06620 5.08566 Beta virt. eigenvalues -- 5.09594 5.11306 5.13567 5.14136 5.16239 Beta virt. eigenvalues -- 5.16705 5.18139 5.19721 5.22323 5.23068 Beta virt. eigenvalues -- 5.24400 5.26384 5.28107 5.29053 5.29725 Beta virt. eigenvalues -- 5.31288 5.33673 5.34780 5.36531 5.39012 Beta virt. eigenvalues -- 5.41121 5.41851 5.43484 5.44613 5.46350 Beta virt. eigenvalues -- 5.46927 5.49583 5.51654 5.53465 5.56306 Beta virt. eigenvalues -- 5.57431 5.58419 5.63150 5.65117 5.68941 Beta virt. eigenvalues -- 5.69695 5.75408 5.81887 5.82392 5.84295 Beta virt. eigenvalues -- 5.88069 5.89782 5.92035 5.95525 5.96536 Beta virt. eigenvalues -- 6.00083 6.01445 6.02100 6.02650 6.05054 Beta virt. eigenvalues -- 6.07364 6.08603 6.10421 6.10598 6.31681 Beta virt. eigenvalues -- 6.33685 6.43051 6.48118 6.53661 6.56667 Beta virt. eigenvalues -- 6.63460 6.63754 6.65753 6.69123 6.74446 Beta virt. eigenvalues -- 6.76156 6.79189 6.80367 6.83774 6.85911 Beta virt. eigenvalues -- 7.17401 7.19309 7.23073 7.56333 7.60241 Beta virt. eigenvalues -- 7.62044 15.30078 17.18959 17.38044 17.69806 Beta virt. eigenvalues -- 17.86988 18.64800 19.32346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369170 0.442470 -0.026113 0.009960 -0.050456 -0.046309 2 C 0.442470 6.448142 0.247159 0.572817 -0.276693 -0.065226 3 H -0.026113 0.247159 0.427516 -0.043328 0.070721 -0.000047 4 H 0.009960 0.572817 -0.043328 0.490087 -0.184772 0.007467 5 C -0.050456 -0.276693 0.070721 -0.184772 6.252930 -0.261133 6 C -0.046309 -0.065226 -0.000047 0.007467 -0.261133 6.128474 7 H -0.021059 -0.078338 0.011037 -0.007837 -0.287276 0.568647 8 H -0.001667 0.025399 0.005791 0.003883 -0.149573 0.469591 9 C 0.016076 0.005910 -0.018235 0.006426 0.242418 -0.132191 10 H -0.003157 -0.001908 -0.003803 0.002844 0.013736 0.022811 11 H 0.002386 0.008749 -0.003175 0.000397 0.034976 -0.142178 12 C -0.004233 -0.021787 0.004721 -0.003652 -0.074539 0.106211 13 H 0.000047 -0.001263 0.000117 0.000018 0.013848 -0.019137 14 H -0.000416 0.005541 0.007598 -0.002247 0.012837 -0.050861 15 H -0.000773 -0.002808 0.000328 -0.000353 -0.019898 0.032348 16 C 0.013944 -0.027401 -0.014360 -0.037998 -0.280381 -0.069475 17 H -0.003421 -0.017760 -0.003941 0.002646 -0.030278 0.036211 18 H 0.003237 0.006665 -0.001954 -0.003545 -0.053353 -0.063289 19 H -0.000320 -0.046704 -0.000601 -0.021440 -0.053302 -0.006337 20 O 0.007356 0.062648 -0.013328 0.037340 -1.011809 0.170464 7 8 9 10 11 12 1 H -0.021059 -0.001667 0.016076 -0.003157 0.002386 -0.004233 2 C -0.078338 0.025399 0.005910 -0.001908 0.008749 -0.021787 3 H 0.011037 0.005791 -0.018235 -0.003803 -0.003175 0.004721 4 H -0.007837 0.003883 0.006426 0.002844 0.000397 -0.003652 5 C -0.287276 -0.149573 0.242418 0.013736 0.034976 -0.074539 6 C 0.568647 0.469591 -0.132191 0.022811 -0.142178 0.106211 7 H 0.677631 -0.029546 -0.156167 -0.008494 -0.041635 0.029162 8 H -0.029546 0.523495 -0.047091 0.008810 -0.020789 -0.001260 9 C -0.156167 -0.047091 5.607873 0.432597 0.508443 -0.078527 10 H -0.008494 0.008810 0.432597 0.423772 -0.035706 0.011294 11 H -0.041635 -0.020789 0.508443 -0.035706 0.568049 -0.119046 12 C 0.029162 -0.001260 -0.078527 0.011294 -0.119046 5.824579 13 H 0.001855 -0.011359 0.054261 0.004521 -0.004288 0.358202 14 H -0.002663 -0.008473 0.068742 -0.000125 0.019581 0.268118 15 H 0.003554 0.006406 -0.117617 -0.004579 -0.025042 0.538187 16 C 0.050687 -0.069768 -0.032037 -0.010604 -0.002808 0.010764 17 H 0.007719 0.025121 -0.029162 0.001407 -0.004787 0.026923 18 H 0.002507 -0.042125 0.009284 0.000029 0.000123 -0.002116 19 H 0.000448 -0.008325 0.001637 -0.000108 0.000472 0.002776 20 O 0.076287 0.036548 -0.038351 -0.000118 -0.004537 0.005001 13 14 15 16 17 18 1 H 0.000047 -0.000416 -0.000773 0.013944 -0.003421 0.003237 2 C -0.001263 0.005541 -0.002808 -0.027401 -0.017760 0.006665 3 H 0.000117 0.007598 0.000328 -0.014360 -0.003941 -0.001954 4 H 0.000018 -0.002247 -0.000353 -0.037998 0.002646 -0.003545 5 C 0.013848 0.012837 -0.019898 -0.280381 -0.030278 -0.053353 6 C -0.019137 -0.050861 0.032348 -0.069475 0.036211 -0.063289 7 H 0.001855 -0.002663 0.003554 0.050687 0.007719 0.002507 8 H -0.011359 -0.008473 0.006406 -0.069768 0.025121 -0.042125 9 C 0.054261 0.068742 -0.117617 -0.032037 -0.029162 0.009284 10 H 0.004521 -0.000125 -0.004579 -0.010604 0.001407 0.000029 11 H -0.004288 0.019581 -0.025042 -0.002808 -0.004787 0.000123 12 C 0.358202 0.268118 0.538187 0.010764 0.026923 -0.002116 13 H 0.364158 0.024151 -0.022489 0.002418 -0.007784 0.002913 14 H 0.024151 0.444885 -0.060416 -0.009234 -0.010239 -0.002356 15 H -0.022489 -0.060416 0.479590 0.002691 0.006093 -0.000596 16 C 0.002418 -0.009234 0.002691 6.385450 0.229575 0.496145 17 H -0.007784 -0.010239 0.006093 0.229575 0.420127 -0.041704 18 H 0.002913 -0.002356 -0.000596 0.496145 -0.041704 0.411448 19 H 0.000722 0.001610 -0.000259 0.518791 -0.043697 0.020048 20 O -0.001047 0.000001 0.001019 0.093541 0.004120 0.017097 19 20 1 H -0.000320 0.007356 2 C -0.046704 0.062648 3 H -0.000601 -0.013328 4 H -0.021440 0.037340 5 C -0.053302 -1.011809 6 C -0.006337 0.170464 7 H 0.000448 0.076287 8 H -0.008325 0.036548 9 C 0.001637 -0.038351 10 H -0.000108 -0.000118 11 H 0.000472 -0.004537 12 C 0.002776 0.005001 13 H 0.000722 -0.001047 14 H 0.001610 0.000001 15 H -0.000259 0.001019 16 C 0.518791 0.093541 17 H -0.043697 0.004120 18 H 0.020048 0.017097 19 H 0.430388 0.020144 20 O 0.020144 9.514573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003864 0.003778 -0.002766 -0.000857 -0.000770 0.001584 2 C 0.003778 0.046750 -0.020003 0.021330 -0.041749 0.018111 3 H -0.002766 -0.020003 0.013135 -0.010636 0.024278 -0.005805 4 H -0.000857 0.021330 -0.010636 0.025157 -0.035373 0.005829 5 C -0.000770 -0.041749 0.024278 -0.035373 0.300007 -0.036035 6 C 0.001584 0.018111 -0.005805 0.005829 -0.036035 0.070424 7 H 0.000223 0.001344 -0.000369 0.000130 0.005723 -0.007940 8 H 0.001097 0.011579 -0.002555 0.002922 -0.035874 0.023119 9 C -0.002537 -0.011585 0.005350 -0.002890 0.016984 -0.026065 10 H 0.000520 0.002756 -0.001591 0.000632 -0.007940 0.010867 11 H -0.000588 -0.002177 0.000569 -0.000327 0.008261 -0.014161 12 C 0.000099 0.000629 0.000044 -0.000214 0.002635 -0.001999 13 H -0.000136 -0.001268 0.000450 -0.000233 0.000043 -0.003146 14 H -0.000437 -0.003440 0.001190 -0.000679 0.004319 -0.004724 15 H 0.000206 0.001362 -0.000380 0.000199 -0.001099 0.003705 16 C -0.000819 -0.016043 0.004655 -0.009806 -0.075963 -0.017660 17 H 0.001085 0.023628 -0.008038 0.010545 0.054796 0.007234 18 H -0.000255 -0.007394 0.001296 -0.003131 -0.042410 -0.003884 19 H -0.000444 -0.013201 0.004107 -0.010102 -0.042275 -0.004095 20 O -0.002125 0.012215 -0.004244 0.008132 -0.249801 0.024425 7 8 9 10 11 12 1 H 0.000223 0.001097 -0.002537 0.000520 -0.000588 0.000099 2 C 0.001344 0.011579 -0.011585 0.002756 -0.002177 0.000629 3 H -0.000369 -0.002555 0.005350 -0.001591 0.000569 0.000044 4 H 0.000130 0.002922 -0.002890 0.000632 -0.000327 -0.000214 5 C 0.005723 -0.035874 0.016984 -0.007940 0.008261 0.002635 6 C -0.007940 0.023119 -0.026065 0.010867 -0.014161 -0.001999 7 H -0.004977 -0.009852 0.009394 -0.000139 0.002005 -0.000516 8 H -0.009852 0.067700 -0.025497 0.004796 -0.009265 -0.000480 9 C 0.009394 -0.025497 0.023790 -0.012289 0.011851 0.003668 10 H -0.000139 0.004796 -0.012289 0.006267 -0.004302 -0.000140 11 H 0.002005 -0.009265 0.011851 -0.004302 0.007191 0.001173 12 C -0.000516 -0.000480 0.003668 -0.000140 0.001173 0.000522 13 H 0.000445 -0.004788 0.003007 -0.001108 0.001543 -0.000133 14 H 0.000124 -0.002327 0.002533 -0.002002 0.001499 -0.000454 15 H -0.000339 0.001992 -0.001066 0.001671 -0.001365 -0.001679 16 C 0.002224 -0.025344 0.009996 -0.000861 0.001484 0.000473 17 H -0.001680 0.018706 -0.006015 0.001750 -0.001344 -0.001354 18 H 0.001157 -0.015492 0.004276 -0.000409 0.000745 -0.000053 19 H 0.000705 -0.006950 0.002109 -0.000277 0.000318 0.000290 20 O -0.005051 0.008352 -0.004587 0.001967 -0.001453 -0.001117 13 14 15 16 17 18 1 H -0.000136 -0.000437 0.000206 -0.000819 0.001085 -0.000255 2 C -0.001268 -0.003440 0.001362 -0.016043 0.023628 -0.007394 3 H 0.000450 0.001190 -0.000380 0.004655 -0.008038 0.001296 4 H -0.000233 -0.000679 0.000199 -0.009806 0.010545 -0.003131 5 C 0.000043 0.004319 -0.001099 -0.075963 0.054796 -0.042410 6 C -0.003146 -0.004724 0.003705 -0.017660 0.007234 -0.003884 7 H 0.000445 0.000124 -0.000339 0.002224 -0.001680 0.001157 8 H -0.004788 -0.002327 0.001992 -0.025344 0.018706 -0.015492 9 C 0.003007 0.002533 -0.001066 0.009996 -0.006015 0.004276 10 H -0.001108 -0.002002 0.001671 -0.000861 0.001750 -0.000409 11 H 0.001543 0.001499 -0.001365 0.001484 -0.001344 0.000745 12 C -0.000133 -0.000454 -0.001679 0.000473 -0.001354 -0.000053 13 H 0.001902 0.001138 -0.001306 0.004694 -0.003163 0.001662 14 H 0.001138 0.003207 -0.001915 0.001916 -0.001207 0.000527 15 H -0.001306 -0.001915 0.001995 -0.002051 0.000982 -0.000536 16 C 0.004694 0.001916 -0.002051 0.194054 -0.077761 0.043930 17 H -0.003163 -0.001207 0.000982 -0.077761 0.072697 -0.032983 18 H 0.001662 0.000527 -0.000536 0.043930 -0.032983 0.023998 19 H 0.000719 0.000408 -0.000275 0.045417 -0.037079 0.019807 20 O 0.000112 -0.000381 0.000028 0.045447 -0.021909 0.022011 19 20 1 H -0.000444 -0.002125 2 C -0.013201 0.012215 3 H 0.004107 -0.004244 4 H -0.010102 0.008132 5 C -0.042275 -0.249801 6 C -0.004095 0.024425 7 H 0.000705 -0.005051 8 H -0.006950 0.008352 9 C 0.002109 -0.004587 10 H -0.000277 0.001967 11 H 0.000318 -0.001453 12 C 0.000290 -0.001117 13 H 0.000719 0.000112 14 H 0.000408 -0.000381 15 H -0.000275 0.000028 16 C 0.045417 0.045447 17 H -0.037079 -0.021909 18 H 0.019807 0.022011 19 H 0.026521 0.024044 20 O 0.024044 1.082297 Mulliken charges and spin densities: 1 2 1 H 0.293278 0.000723 2 C -1.285611 0.026621 3 H 0.353895 -0.001313 4 H 0.171286 0.000626 5 C 2.091997 -0.152243 6 C -0.686040 0.039785 7 H 0.203480 -0.007388 8 H 0.284932 0.001839 9 C -0.304289 0.000429 10 H 0.146781 0.000168 11 H 0.260816 0.001656 12 C -0.880777 0.001396 13 H 0.240134 0.000433 14 H 0.293965 -0.000704 15 H 0.184615 0.000129 16 C -1.249940 0.127982 17 H 0.432831 -0.001107 18 H 0.241540 0.012860 19 H 0.184055 0.009747 20 O -0.976948 0.938361 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.467152 0.026657 5 C 2.091997 -0.152243 6 C -0.197628 0.034236 9 C 0.103308 0.002253 12 C -0.162063 0.001254 16 C -0.391514 0.149482 20 O -0.976948 0.938361 Electronic spatial extent (au): = 891.0104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9246 Y= 0.7019 Z= 0.8449 Tot= 2.2160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5274 YY= -44.6340 ZZ= -46.1547 XY= 2.1741 XZ= 2.4897 YZ= -0.7109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4220 YY= 2.4713 ZZ= 0.9507 XY= 2.1741 XZ= 2.4897 YZ= -0.7109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4210 YYY= -3.5487 ZZZ= -2.6888 XYY= 4.1401 XXY= 3.5238 XXZ= 4.6646 XZZ= 0.2723 YZZ= 1.0858 YYZ= -1.0917 XYZ= -1.4430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.6670 YYYY= -271.9586 ZZZZ= -240.5710 XXXY= 13.3425 XXXZ= 7.8381 YYYX= -2.5230 YYYZ= 0.7749 ZZZX= -1.3843 ZZZY= -1.7866 XXYY= -160.5762 XXZZ= -156.2688 YYZZ= -83.2456 XXYZ= -0.5505 YYXZ= -0.2243 ZZXY= 1.4482 N-N= 3.304029953817D+02 E-N=-1.385256943523D+03 KE= 3.096961226967D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00029 -1.31774 -0.47020 -0.43955 2 C(13) 0.00892 10.02751 3.57807 3.34482 3 H(1) -0.00003 -0.12914 -0.04608 -0.04308 4 H(1) -0.00021 -0.92136 -0.32876 -0.30733 5 C(13) -0.02770 -31.14106 -11.11190 -10.38754 6 C(13) 0.01367 15.36538 5.48275 5.12534 7 H(1) -0.00069 -3.09658 -1.10494 -1.03291 8 H(1) -0.00047 -2.11616 -0.75510 -0.70587 9 C(13) 0.00046 0.51214 0.18275 0.17083 10 H(1) 0.00005 0.22901 0.08172 0.07639 11 H(1) 0.00047 2.09647 0.74807 0.69931 12 C(13) -0.00013 -0.14224 -0.05075 -0.04745 13 H(1) -0.00001 -0.03178 -0.01134 -0.01060 14 H(1) -0.00001 -0.04905 -0.01750 -0.01636 15 H(1) 0.00001 0.04389 0.01566 0.01464 16 C(13) 0.07469 83.96225 29.95982 28.00679 17 H(1) 0.00853 38.14128 13.60976 12.72256 18 H(1) -0.00143 -6.41386 -2.28863 -2.13943 19 H(1) -0.00131 -5.87268 -2.09552 -1.95892 20 O(17) 0.03099 -18.78809 -6.70406 -6.26703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004522 -0.002588 0.007110 2 Atom -0.013950 -0.018656 0.032606 3 Atom -0.000170 -0.003801 0.003971 4 Atom -0.006818 -0.006906 0.013724 5 Atom 0.003129 0.027835 -0.030964 6 Atom 0.036569 -0.021629 -0.014940 7 Atom 0.009604 -0.000205 -0.009399 8 Atom 0.007781 -0.006554 -0.001227 9 Atom 0.010430 -0.005088 -0.005342 10 Atom 0.003156 -0.001929 -0.001227 11 Atom 0.003025 -0.001383 -0.001642 12 Atom 0.003056 -0.001209 -0.001847 13 Atom 0.002853 -0.001061 -0.001792 14 Atom 0.002750 -0.001323 -0.001427 15 Atom 0.001764 -0.000820 -0.000944 16 Atom -0.061090 0.133648 -0.072558 17 Atom 0.005768 -0.000115 -0.005652 18 Atom -0.009814 0.009049 0.000765 19 Atom -0.004542 0.014416 -0.009874 20 Atom -1.574923 3.212657 -1.637734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002439 -0.006618 -0.006580 2 Atom -0.000319 -0.012044 -0.003968 3 Atom -0.001427 -0.005885 0.000521 4 Atom 0.000021 0.000270 0.002574 5 Atom -0.001045 -0.028228 -0.003097 6 Atom 0.009233 0.019299 0.003977 7 Atom 0.010864 0.004061 0.003997 8 Atom -0.000961 0.008499 -0.001047 9 Atom 0.000938 -0.002208 -0.000110 10 Atom 0.001713 -0.002473 -0.000918 11 Atom 0.001221 0.000335 0.000508 12 Atom -0.000855 -0.000893 0.000374 13 Atom -0.001309 0.000418 -0.000028 14 Atom -0.001123 -0.002073 0.000533 15 Atom -0.000316 -0.000530 0.000113 16 Atom -0.048271 -0.001149 0.006365 17 Atom -0.007270 -0.009491 0.003230 18 Atom -0.009963 0.002037 -0.012623 19 Atom 0.005822 0.003604 0.012911 20 Atom 0.947807 -0.153439 -0.782206 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -4.067 -1.451 -1.357 0.8532 0.2104 0.4772 1 H(1) Bbb -0.0056 -2.980 -1.063 -0.994 -0.3695 0.8896 0.2684 Bcc 0.0132 7.047 2.515 2.351 -0.3681 -0.4054 0.8368 Baa -0.0195 -2.618 -0.934 -0.873 0.4015 0.9015 0.1614 2 C(13) Bbb -0.0163 -2.186 -0.780 -0.729 0.8854 -0.4271 0.1834 Bcc 0.0358 4.804 1.714 1.602 -0.2343 -0.0693 0.9697 Baa -0.0050 -2.677 -0.955 -0.893 0.6742 0.6173 0.4056 3 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 -0.4565 0.7799 -0.4282 Bcc 0.0083 4.412 1.574 1.472 -0.5806 0.1035 0.8075 Baa -0.0072 -3.854 -1.375 -1.285 0.0289 0.9921 -0.1223 4 H(1) Bbb -0.0068 -3.639 -1.299 -1.214 0.9995 -0.0303 -0.0093 Bcc 0.0140 7.493 2.674 2.499 0.0130 0.1219 0.9925 Baa -0.0470 -6.311 -2.252 -2.105 0.4907 0.0428 0.8703 5 C(13) Bbb 0.0190 2.552 0.911 0.851 0.8705 -0.0680 -0.4874 Bcc 0.0280 3.759 1.341 1.254 0.0383 0.9968 -0.0707 Baa -0.0235 -3.151 -1.124 -1.051 -0.0139 0.9182 -0.3959 6 C(13) Bbb -0.0210 -2.822 -1.007 -0.941 -0.3479 0.3667 0.8628 Bcc 0.0445 5.973 2.131 1.993 0.9374 0.1498 0.3143 Baa -0.0109 -5.812 -2.074 -1.939 0.0002 -0.3504 0.9366 7 H(1) Bbb -0.0069 -3.668 -1.309 -1.223 -0.5756 0.7659 0.2867 Bcc 0.0178 9.480 3.383 3.162 0.8178 0.5391 0.2015 Baa -0.0069 -3.695 -1.318 -1.232 -0.2439 0.8218 0.5149 8 H(1) Bbb -0.0061 -3.237 -1.155 -1.080 -0.4596 -0.5655 0.6848 Bcc 0.0130 6.931 2.473 2.312 0.8540 -0.0696 0.5156 Baa -0.0056 -0.758 -0.270 -0.253 0.1381 -0.0370 0.9897 9 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.0537 0.9976 0.0448 Bcc 0.0108 1.448 0.517 0.483 0.9890 0.0594 -0.1358 Baa -0.0026 -1.366 -0.488 -0.456 -0.0084 0.8309 0.5563 10 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.4851 -0.4831 0.7289 Bcc 0.0048 2.575 0.919 0.859 0.8744 0.2760 -0.3990 Baa -0.0021 -1.119 -0.399 -0.373 -0.1227 0.7060 -0.6975 11 H(1) Bbb -0.0013 -0.685 -0.245 -0.229 -0.2423 0.6602 0.7109 Bcc 0.0034 1.804 0.644 0.602 0.9624 0.2562 0.0901 Baa -0.0021 -0.278 -0.099 -0.093 0.1157 -0.2959 0.9482 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2364 0.9354 0.2631 Bcc 0.0034 0.455 0.162 0.152 0.9647 -0.1937 -0.1782 Baa -0.0018 -0.986 -0.352 -0.329 -0.1426 -0.2028 0.9688 13 H(1) Bbb -0.0014 -0.766 -0.273 -0.255 0.2627 0.9359 0.2346 Bcc 0.0033 1.752 0.625 0.584 0.9543 -0.2880 0.0802 Baa -0.0023 -1.220 -0.435 -0.407 0.3612 -0.0925 0.9279 14 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 0.2492 0.9685 -0.0004 Bcc 0.0039 2.080 0.742 0.694 0.8986 -0.2314 -0.3729 Baa -0.0011 -0.564 -0.201 -0.188 0.1513 -0.2520 0.9558 15 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 0.1625 0.9602 0.2274 Bcc 0.0019 1.016 0.363 0.339 0.9750 -0.1209 -0.1863 Baa -0.0730 -9.789 -3.493 -3.265 -0.4975 -0.1426 0.8556 16 C(13) Bbb -0.0722 -9.688 -3.457 -3.232 0.8370 0.1803 0.5167 Bcc 0.1451 19.478 6.950 6.497 -0.2280 0.9732 0.0297 Baa -0.0111 -5.917 -2.111 -1.974 0.5187 0.0935 0.8498 17 H(1) Bbb -0.0041 -2.207 -0.787 -0.736 0.3504 0.8834 -0.3111 Bcc 0.0152 8.124 2.899 2.710 0.7798 -0.4591 -0.4255 Baa -0.0150 -8.024 -2.863 -2.676 0.8235 0.4902 0.2854 18 H(1) Bbb -0.0060 -3.197 -1.141 -1.066 -0.4860 0.3502 0.8008 Bcc 0.0210 11.221 4.004 3.743 -0.2926 0.7982 -0.5266 Baa -0.0156 -8.300 -2.962 -2.769 -0.1021 -0.3768 0.9207 19 H(1) Bbb -0.0062 -3.301 -1.178 -1.101 0.9629 -0.2698 -0.0037 Bcc 0.0217 11.601 4.140 3.870 0.2498 0.8861 0.3903 Baa -1.7632 127.587 45.526 42.558 0.4958 0.0419 0.8674 20 O(17) Bbb -1.7535 126.882 45.275 42.323 0.8484 -0.2365 -0.4736 Bcc 3.5167 -254.468 -90.801 -84.882 0.1853 0.9707 -0.1528 --------------------------------------------------------------------------------- 1\1\GINC-NODE371\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O1(2)\ROOT\28-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M006\\0,2\H,0.91774579 52,-1.5924109012,1.4688479905\C,0.9238645766,-0.5038193878,1.407251578 1\H,0.0728450249,-0.1245714859,1.9729245599\H,1.8405980736,-0.13795155 79,1.8670898308\C,0.8684902118,-0.0550438622,-0.0552926437\C,-0.328538 7666,-0.6544973983,-0.8288667435\H,-0.0341306463,-1.6721698318,-1.0940 10915\H,-0.4263098183,-0.1093099894,-1.7707112566\C,-1.685341247,-0.72 99434015,-0.1277113817\H,-1.6018399057,-1.3455377582,0.7704177165\H,-2 .3551480427,-1.2744893473,-0.7965260622\C,-2.3350793996,0.6027846976,0 .2285877485\H,-2.3333477319,1.283479305,-0.6246257038\H,-1.824170971,1 .1003362201,1.052981301\H,-3.3703766412,0.4553263742,0.5357766208\C,0. 9048797657,1.4940768994,-0.1386853256\H,0.0378879612,1.8972430199,0.37 86003631\H,0.8840445706,1.8178593782,-1.1771081924\H,1.8079347437,1.87 240816,0.3367766222\O,2.026861447,-0.3946671329,-0.7117311066\\Version =EM64L-G09RevD.01\State=2-A\HF=-311.6478304\S2=0.75421\S2-1=0.\S2A=0.7 50014\RMSD=1.138e-09\RMSF=6.912e-06\Dipole=-0.7547459,0.2500955,0.3576 182\Quadrupole=-2.5185412,1.921573,0.5969682,1.4621515,1.9852981,-0.46 62092\PG=C01 [X(C6H13O1)]\\@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 4 days 4 hours 49 minutes 3.1 seconds. File lengths (MBytes): RWF= 410 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 28 15:55:41 2018. 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: "2-ma-r-Conf06-avtz.chk" ---- M006 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.9177457952,-1.5924109012,1.4688479905 C,0,0.9238645766,-0.5038193878,1.4072515781 H,0,0.0728450249,-0.1245714859,1.9729245599 H,0,1.8405980736,-0.1379515579,1.8670898308 C,0,0.8684902118,-0.0550438622,-0.0552926437 C,0,-0.3285387666,-0.6544973983,-0.8288667435 H,0,-0.0341306463,-1.6721698318,-1.094010915 H,0,-0.4263098183,-0.1093099894,-1.7707112566 C,0,-1.685341247,-0.7299434015,-0.1277113817 H,0,-1.6018399057,-1.3455377582,0.7704177165 H,0,-2.3551480427,-1.2744893473,-0.7965260622 C,0,-2.3350793996,0.6027846976,0.2285877485 H,0,-2.3333477319,1.283479305,-0.6246257038 H,0,-1.824170971,1.1003362201,1.052981301 H,0,-3.3703766412,0.4553263742,0.5357766208 C,0,0.9048797657,1.4940768994,-0.1386853256 H,0,0.0378879612,1.8972430199,0.3786003631 H,0,0.8840445706,1.8178593782,-1.1771081924 H,0,1.8079347437,1.87240816,0.3367766222 O,0,2.026861447,-0.3946671329,-0.7117311066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5308 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5462 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5518 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.3741 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5291 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.092 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0899 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0879 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.2812 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4407 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2704 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7386 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.4432 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5972 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.1002 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 110.0685 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 110.6993 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 112.2286 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 108.5308 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 101.6129 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.9053 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.8842 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.4675 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.2489 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.7313 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9057 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.6989 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 106.7393 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 116.2373 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6349 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.4563 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5166 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.2065 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.0819 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.6307 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8057 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8303 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.086 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.0231 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.3618 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.0581 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 109.18 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.9607 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 109.2319 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.6612 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -178.9194 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -67.3801 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.6247 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 60.7947 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 172.334 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.9643 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -59.6163 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 51.923 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -79.6784 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 166.8888 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 41.302 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 155.0592 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 41.6263 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) -83.9605 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 43.5694 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -69.8634 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 164.5498 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.1194 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 178.9707 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 58.3374 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 65.789 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -54.121 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -174.7543 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) -178.4583 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 61.6318 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -59.0015 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) -60.0821 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -174.074 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,12) 64.7303 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) 59.9616 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) -54.0303 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,12) -175.2259 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 175.3158 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 61.3239 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,12) -59.8717 calculate D2E/DX2 analytically ! ! D37 D(6,9,12,13) 48.8257 calculate D2E/DX2 analytically ! ! D38 D(6,9,12,14) -71.9299 calculate D2E/DX2 analytically ! ! D39 D(6,9,12,15) 168.6291 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,13) 173.762 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,14) 53.0064 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,15) -66.4346 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,13) -71.4195 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,14) 167.8249 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,15) 48.3839 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.917746 -1.592411 1.468848 2 6 0 0.923865 -0.503819 1.407252 3 1 0 0.072845 -0.124571 1.972925 4 1 0 1.840598 -0.137952 1.867090 5 6 0 0.868490 -0.055044 -0.055293 6 6 0 -0.328539 -0.654497 -0.828867 7 1 0 -0.034131 -1.672170 -1.094011 8 1 0 -0.426310 -0.109310 -1.770711 9 6 0 -1.685341 -0.729943 -0.127711 10 1 0 -1.601840 -1.345538 0.770418 11 1 0 -2.355148 -1.274489 -0.796526 12 6 0 -2.335079 0.602785 0.228588 13 1 0 -2.333348 1.283479 -0.624626 14 1 0 -1.824171 1.100336 1.052981 15 1 0 -3.370377 0.455326 0.535777 16 6 0 0.904880 1.494077 -0.138685 17 1 0 0.037888 1.897243 0.378600 18 1 0 0.884045 1.817859 -1.177108 19 1 0 1.807935 1.872408 0.336777 20 8 0 2.026861 -0.394667 -0.711731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090350 0.000000 3 H 1.767061 1.089977 0.000000 4 H 1.767966 1.088903 1.770969 0.000000 5 C 2.165393 1.530850 2.179805 2.155788 0.000000 6 C 2.777121 2.567381 2.879577 3.498593 1.546169 7 H 2.735082 2.922176 3.436946 3.825775 2.123383 8 H 3.807994 3.475350 3.776797 4.286407 2.149910 9 C 3.173155 3.035655 2.805417 4.094134 2.642497 10 H 2.626226 2.737377 2.396112 3.809374 2.906837 11 H 3.993098 4.025232 3.858409 5.098123 3.525382 12 C 4.115580 3.637930 3.061022 4.546390 3.282710 13 H 4.819023 4.234666 3.810464 5.064675 3.516753 14 H 3.865481 3.201644 2.438312 3.953057 3.132666 15 H 4.842710 4.485525 3.775904 5.410973 4.310201 16 C 3.480048 2.526237 2.787687 2.749949 1.551790 17 H 3.760382 2.758293 2.575039 3.099578 2.165545 18 H 4.316499 3.474290 3.788639 3.742637 2.183227 19 H 3.752198 2.752082 3.110538 2.526751 2.179758 20 O 2.723904 2.391360 3.331442 2.598252 1.374074 6 7 8 9 10 6 C 0.000000 7 H 1.092078 0.000000 8 H 1.092639 1.747644 0.000000 9 C 1.529125 2.132609 2.160971 0.000000 10 H 2.157903 2.457742 3.060632 1.092046 0.000000 11 H 2.119571 2.373556 2.455015 1.092009 1.740067 12 C 2.593294 3.495576 2.854414 1.524885 2.151088 13 H 2.795841 3.773935 2.624913 2.172719 3.064797 14 H 2.976190 3.937081 3.374981 2.182483 2.472160 15 H 3.513793 4.279367 3.782358 2.164353 2.534934 16 C 2.571778 3.437951 2.646965 3.414035 3.895321 17 H 2.846687 3.861927 2.976789 3.182449 3.654840 18 H 2.775640 3.609744 2.404865 3.767529 4.469850 19 H 3.508347 4.243158 3.655210 4.380749 4.708480 20 O 2.372581 2.454759 2.687176 3.772789 4.033410 11 12 13 14 15 11 H 0.000000 12 C 2.139023 0.000000 13 H 2.563831 1.091477 0.000000 14 H 3.056536 1.090050 1.762716 0.000000 15 H 2.407900 1.089931 1.762895 1.753365 0.000000 16 C 4.327296 3.380329 3.281251 3.003801 4.451036 17 H 4.143360 2.707231 2.646871 2.134740 3.704065 18 H 4.494422 3.716873 3.307932 3.580862 4.784409 19 H 5.340281 4.334537 4.292010 3.781698 5.372395 20 O 4.470267 4.572268 4.672814 4.492182 5.604368 16 17 18 19 20 16 C 0.000000 17 H 1.087107 0.000000 18 H 1.087930 1.772713 0.000000 19 H 1.088442 1.770715 1.774372 0.000000 20 O 2.270370 3.224545 2.533353 2.507375 0.000000 Stoichiometry C6H13O(2) Framework group C1[X(C6H13O)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.881277 -1.519177 1.562937 2 6 0 0.899605 -0.435557 1.443371 3 1 0 0.044496 -0.018388 1.975168 4 1 0 1.813358 -0.054410 1.896683 5 6 0 0.870024 -0.065263 -0.041724 6 6 0 -0.321880 -0.693763 -0.800008 7 1 0 -0.034273 -1.726961 -1.005968 8 1 0 -0.400366 -0.198899 -1.770991 9 6 0 -1.689376 -0.718495 -0.116220 10 1 0 -1.625258 -1.285866 0.814663 11 1 0 -2.355082 -1.291624 -0.764943 12 6 0 -2.330296 0.637591 0.158603 13 1 0 -2.309166 1.271553 -0.729635 14 1 0 -1.826198 1.173657 0.962797 15 1 0 -3.371399 0.516758 0.457693 16 6 0 0.923722 1.476744 -0.207202 17 1 0 0.053591 1.915357 0.274765 18 1 0 0.921251 1.744619 -1.261635 19 1 0 1.823703 1.871305 0.260839 20 8 0 2.034158 -0.450683 -0.661662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8802520 1.7318823 1.6656225 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 710 symmetry adapted cartesian basis functions of A symmetry. There are 621 symmetry adapted basis functions of A symmetry. 621 basis functions, 855 primitive gaussians, 710 cartesian basis functions 29 alpha electrons 28 beta electrons nuclear repulsion energy 330.4167399505 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 = 330.4029953817 Hartrees. One-electron integrals computed using PRISM. NBasis= 621 RedAO= T EigKep= 2.50D-06 NBF= 621 NBsUse= 621 1.00D-06 EigRej= -1.00D+00 NBFU= 621 Initial guess from the checkpoint file: "2-ma-r-Conf06-avtz.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 = 0.7542 S= 0.5021 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) = -311.647830353 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0063 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 621 NBasis= 621 NAE= 29 NBE= 28 NFC= 0 NFV= 0 NROrb= 621 NOA= 29 NOB= 28 NVA= 592 NVB= 593 **** Warning!!: The largest alpha MO coefficient is 0.10138475D+03 **** Warning!!: The largest beta MO coefficient is 0.10245831D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.36D-14 1.59D-09 XBig12= 6.01D+01 8.86D-01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.36D-14 1.59D-09 XBig12= 4.74D+00 3.49D-01. 60 vectors produced by pass 2 Test12= 5.36D-14 1.59D-09 XBig12= 1.64D-01 8.74D-02. 60 vectors produced by pass 3 Test12= 5.36D-14 1.59D-09 XBig12= 1.77D-03 3.97D-03. 60 vectors produced by pass 4 Test12= 5.36D-14 1.59D-09 XBig12= 1.63D-05 3.97D-04. 60 vectors produced by pass 5 Test12= 5.36D-14 1.59D-09 XBig12= 1.59D-07 3.54D-05. 60 vectors produced by pass 6 Test12= 5.36D-14 1.59D-09 XBig12= 2.20D-09 4.08D-06. 29 vectors produced by pass 7 Test12= 5.36D-14 1.59D-09 XBig12= 2.35D-11 3.11D-07. 3 vectors produced by pass 8 Test12= 5.36D-14 1.59D-09 XBig12= 2.33D-13 3.23D-08. 3 vectors produced by pass 9 Test12= 5.36D-14 1.59D-09 XBig12= 2.93D-15 3.43D-09. 3 vectors produced by pass 10 Test12= 5.36D-14 1.59D-09 XBig12= 3.24D-15 4.88D-09. 3 vectors produced by pass 11 Test12= 5.36D-14 1.59D-09 XBig12= 1.74D-15 5.39D-09. 2 vectors produced by pass 12 Test12= 5.36D-14 1.59D-09 XBig12= 1.22D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 463 with 63 vectors. Isotropic polarizability for W= 0.000000 79.74 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.28607 -10.34957 -10.29097 -10.28673 -10.28333 Alpha occ. eigenvalues -- -10.27807 -10.27671 -1.13224 -0.90649 -0.85632 Alpha occ. eigenvalues -- -0.80181 -0.79194 -0.70110 -0.63283 -0.57604 Alpha occ. eigenvalues -- -0.56109 -0.54863 -0.52941 -0.51214 -0.49450 Alpha occ. eigenvalues -- -0.48083 -0.47585 -0.45981 -0.45107 -0.42703 Alpha occ. eigenvalues -- -0.42173 -0.41760 -0.38598 -0.35866 Alpha virt. eigenvalues -- 0.02948 0.03670 0.03882 0.04145 0.05393 Alpha virt. eigenvalues -- 0.05619 0.05787 0.05908 0.06163 0.07989 Alpha virt. eigenvalues -- 0.08131 0.08538 0.08631 0.09974 0.11006 Alpha virt. eigenvalues -- 0.11711 0.12081 0.12263 0.12296 0.12544 Alpha virt. eigenvalues -- 0.13469 0.14160 0.14318 0.14544 0.14860 Alpha virt. eigenvalues -- 0.15084 0.15426 0.15804 0.16618 0.16888 Alpha virt. eigenvalues -- 0.17251 0.17661 0.18302 0.18984 0.19816 Alpha virt. eigenvalues -- 0.19883 0.21516 0.21936 0.22666 0.23428 Alpha virt. eigenvalues -- 0.23845 0.24951 0.25353 0.25970 0.26633 Alpha virt. eigenvalues -- 0.27065 0.27724 0.28078 0.28298 0.28842 Alpha virt. eigenvalues -- 0.29632 0.30007 0.30246 0.30746 0.31301 Alpha virt. eigenvalues -- 0.31548 0.32444 0.32796 0.33222 0.33857 Alpha virt. eigenvalues -- 0.34379 0.34991 0.35209 0.35517 0.36271 Alpha virt. eigenvalues -- 0.36898 0.37465 0.37574 0.38387 0.38428 Alpha virt. eigenvalues -- 0.38753 0.39050 0.39820 0.40028 0.40382 Alpha virt. eigenvalues -- 0.40880 0.41551 0.42052 0.42569 0.42743 Alpha virt. eigenvalues -- 0.43301 0.43817 0.44087 0.44739 0.45600 Alpha virt. eigenvalues -- 0.45982 0.46347 0.47316 0.47385 0.47804 Alpha virt. eigenvalues -- 0.48164 0.49121 0.50176 0.50372 0.50731 Alpha virt. eigenvalues -- 0.51248 0.52150 0.52339 0.52943 0.53457 Alpha virt. eigenvalues -- 0.54071 0.54760 0.54784 0.55824 0.56322 Alpha virt. eigenvalues -- 0.56848 0.57732 0.58210 0.58468 0.59087 Alpha virt. eigenvalues -- 0.59243 0.60099 0.60518 0.60963 0.61116 Alpha virt. eigenvalues -- 0.61780 0.62297 0.63226 0.63934 0.64290 Alpha virt. eigenvalues -- 0.65677 0.66346 0.66686 0.67596 0.68468 Alpha virt. eigenvalues -- 0.68868 0.69733 0.70008 0.70225 0.71523 Alpha virt. eigenvalues -- 0.71703 0.72593 0.73345 0.74822 0.75262 Alpha virt. eigenvalues -- 0.75351 0.77788 0.78039 0.78551 0.79130 Alpha virt. eigenvalues -- 0.79827 0.80517 0.81181 0.81741 0.82809 Alpha virt. eigenvalues -- 0.82842 0.84010 0.84292 0.84660 0.85230 Alpha virt. eigenvalues -- 0.86651 0.87185 0.87432 0.88700 0.89086 Alpha virt. eigenvalues -- 0.89125 0.90257 0.90804 0.90957 0.91631 Alpha virt. eigenvalues -- 0.92155 0.92389 0.92967 0.94837 0.95075 Alpha virt. eigenvalues -- 0.95377 0.96066 0.96837 0.97972 0.98234 Alpha virt. eigenvalues -- 0.98613 1.00130 1.00482 1.01321 1.02307 Alpha virt. eigenvalues -- 1.03062 1.03480 1.03951 1.05198 1.06105 Alpha virt. eigenvalues -- 1.06495 1.06956 1.07963 1.08449 1.09124 Alpha virt. eigenvalues -- 1.10210 1.10698 1.11400 1.11970 1.12988 Alpha virt. eigenvalues -- 1.13337 1.14411 1.15146 1.15596 1.16007 Alpha virt. eigenvalues -- 1.16125 1.17551 1.18428 1.19140 1.19651 Alpha virt. eigenvalues -- 1.20093 1.20834 1.21777 1.22569 1.23627 Alpha virt. eigenvalues -- 1.24148 1.24254 1.25110 1.25970 1.27068 Alpha virt. eigenvalues -- 1.28340 1.28854 1.29358 1.29758 1.31229 Alpha virt. eigenvalues -- 1.33402 1.34314 1.34444 1.34765 1.35709 Alpha virt. eigenvalues -- 1.35963 1.37120 1.37679 1.39273 1.40314 Alpha virt. eigenvalues -- 1.40925 1.41663 1.42275 1.42713 1.43912 Alpha virt. eigenvalues -- 1.44919 1.45532 1.46307 1.47150 1.47244 Alpha virt. eigenvalues -- 1.47770 1.48989 1.49554 1.50423 1.51101 Alpha virt. eigenvalues -- 1.52429 1.52872 1.53899 1.54404 1.55148 Alpha virt. eigenvalues -- 1.55423 1.55891 1.57266 1.58393 1.58716 Alpha virt. eigenvalues -- 1.59452 1.60465 1.60791 1.61682 1.62221 Alpha virt. eigenvalues -- 1.63804 1.64066 1.65023 1.65558 1.66021 Alpha virt. eigenvalues -- 1.66733 1.66797 1.67505 1.68871 1.70390 Alpha virt. eigenvalues -- 1.70877 1.71082 1.71937 1.72932 1.73986 Alpha virt. eigenvalues -- 1.74036 1.75120 1.76152 1.76630 1.77786 Alpha virt. eigenvalues -- 1.77984 1.78331 1.78916 1.79714 1.81033 Alpha virt. eigenvalues -- 1.82605 1.83117 1.84127 1.84295 1.86178 Alpha virt. eigenvalues -- 1.87190 1.87730 1.88271 1.88665 1.90980 Alpha virt. eigenvalues -- 1.91698 1.92237 1.92820 1.93512 1.94274 Alpha virt. eigenvalues -- 1.96385 1.97263 1.98568 1.99155 1.99686 Alpha virt. eigenvalues -- 1.99979 2.00372 2.01605 2.02454 2.04084 Alpha virt. eigenvalues -- 2.05277 2.06007 2.07519 2.08422 2.10165 Alpha virt. eigenvalues -- 2.11554 2.12452 2.13341 2.14903 2.16322 Alpha virt. eigenvalues -- 2.17712 2.17848 2.18373 2.19290 2.20608 Alpha virt. eigenvalues -- 2.21062 2.22970 2.24207 2.24327 2.25033 Alpha virt. eigenvalues -- 2.27260 2.28213 2.30807 2.31944 2.33005 Alpha virt. eigenvalues -- 2.33649 2.34067 2.34980 2.35633 2.37317 Alpha virt. eigenvalues -- 2.39369 2.40592 2.41200 2.42690 2.44092 Alpha virt. eigenvalues -- 2.45691 2.48499 2.50601 2.51802 2.55506 Alpha virt. eigenvalues -- 2.57230 2.61569 2.63065 2.64860 2.67087 Alpha virt. eigenvalues -- 2.68711 2.73778 2.76190 2.76691 2.79144 Alpha virt. eigenvalues -- 2.86496 2.90795 2.93921 2.95898 2.97416 Alpha virt. eigenvalues -- 3.02262 3.04156 3.06430 3.09129 3.15221 Alpha virt. eigenvalues -- 3.16912 3.19628 3.22892 3.24312 3.25963 Alpha virt. eigenvalues -- 3.27925 3.29150 3.31085 3.31819 3.33293 Alpha virt. eigenvalues -- 3.34444 3.36428 3.38234 3.39042 3.39849 Alpha virt. eigenvalues -- 3.42385 3.42750 3.44067 3.44700 3.46543 Alpha virt. eigenvalues -- 3.47811 3.49219 3.49736 3.51598 3.52193 Alpha virt. eigenvalues -- 3.53954 3.54285 3.54980 3.56055 3.58055 Alpha virt. eigenvalues -- 3.58841 3.60358 3.61052 3.62327 3.63361 Alpha virt. eigenvalues -- 3.64039 3.65046 3.65920 3.67062 3.67286 Alpha virt. eigenvalues -- 3.68763 3.69107 3.70055 3.71089 3.72593 Alpha virt. eigenvalues -- 3.74135 3.75082 3.76871 3.77372 3.78973 Alpha virt. eigenvalues -- 3.79804 3.80117 3.81697 3.82597 3.82990 Alpha virt. eigenvalues -- 3.83885 3.85388 3.86047 3.87550 3.89659 Alpha virt. eigenvalues -- 3.90044 3.91972 3.92213 3.93869 3.95771 Alpha virt. eigenvalues -- 3.96516 3.97836 3.99382 3.99539 4.01436 Alpha virt. eigenvalues -- 4.02349 4.03960 4.04990 4.06991 4.07341 Alpha virt. eigenvalues -- 4.08678 4.09961 4.10463 4.11702 4.12887 Alpha virt. eigenvalues -- 4.14479 4.14654 4.17542 4.18173 4.19530 Alpha virt. eigenvalues -- 4.21820 4.22249 4.25011 4.25471 4.26838 Alpha virt. eigenvalues -- 4.28065 4.29130 4.31954 4.34348 4.35859 Alpha virt. eigenvalues -- 4.37546 4.39114 4.40762 4.42266 4.43971 Alpha virt. eigenvalues -- 4.45381 4.45810 4.47719 4.48678 4.50227 Alpha virt. eigenvalues -- 4.52515 4.53204 4.54644 4.56499 4.58513 Alpha virt. eigenvalues -- 4.58938 4.60536 4.63775 4.64586 4.65521 Alpha virt. eigenvalues -- 4.66095 4.67250 4.68310 4.70186 4.70423 Alpha virt. eigenvalues -- 4.71768 4.74356 4.75474 4.77925 4.78673 Alpha virt. eigenvalues -- 4.80190 4.80772 4.84135 4.85912 4.88278 Alpha virt. eigenvalues -- 4.89320 4.91637 4.93374 4.94888 4.96221 Alpha virt. eigenvalues -- 4.96846 4.98974 4.99666 5.01922 5.03774 Alpha virt. eigenvalues -- 5.04754 5.06057 5.06218 5.08386 5.08629 Alpha virt. eigenvalues -- 5.11124 5.13402 5.14003 5.15802 5.16611 Alpha virt. eigenvalues -- 5.17941 5.19593 5.22174 5.22806 5.24261 Alpha virt. eigenvalues -- 5.26317 5.27917 5.28900 5.29627 5.31072 Alpha virt. eigenvalues -- 5.32788 5.34677 5.36380 5.38954 5.40943 Alpha virt. eigenvalues -- 5.41801 5.43274 5.44518 5.46292 5.46805 Alpha virt. eigenvalues -- 5.49389 5.51480 5.53382 5.56226 5.57225 Alpha virt. eigenvalues -- 5.58271 5.63069 5.64941 5.68620 5.69571 Alpha virt. eigenvalues -- 5.75343 5.81849 5.82336 5.84164 5.87961 Alpha virt. eigenvalues -- 5.89589 5.91892 5.95336 5.96310 5.99793 Alpha virt. eigenvalues -- 6.00915 6.01459 6.02605 6.04407 6.07140 Alpha virt. eigenvalues -- 6.08094 6.10099 6.10442 6.31554 6.33414 Alpha virt. eigenvalues -- 6.36865 6.42295 6.53615 6.56362 6.63263 Alpha virt. eigenvalues -- 6.63610 6.65482 6.68866 6.73934 6.74515 Alpha virt. eigenvalues -- 6.75521 6.77154 6.81203 6.82770 7.10879 Alpha virt. eigenvalues -- 7.13458 7.18358 7.53432 7.55641 7.57849 Alpha virt. eigenvalues -- 15.26910 17.18941 17.37992 17.69607 17.86928 Alpha virt. eigenvalues -- 18.64730 19.32254 Beta occ. eigenvalues -- -19.26621 -10.35000 -10.28905 -10.28668 -10.28293 Beta occ. eigenvalues -- -10.27807 -10.27643 -1.08083 -0.90007 -0.84680 Beta occ. eigenvalues -- -0.79694 -0.79104 -0.69823 -0.62395 -0.56667 Beta occ. eigenvalues -- -0.55211 -0.54256 -0.51625 -0.50733 -0.48441 Beta occ. eigenvalues -- -0.47583 -0.46696 -0.45306 -0.44213 -0.42015 Beta occ. eigenvalues -- -0.41610 -0.40917 -0.34050 Beta virt. eigenvalues -- -0.05511 0.02969 0.03728 0.03934 0.04167 Beta virt. eigenvalues -- 0.05440 0.05635 0.05833 0.05933 0.06201 Beta virt. eigenvalues -- 0.08014 0.08162 0.08551 0.08665 0.10033 Beta virt. eigenvalues -- 0.11050 0.11746 0.12116 0.12317 0.12328 Beta virt. eigenvalues -- 0.12588 0.13599 0.14188 0.14406 0.14620 Beta virt. eigenvalues -- 0.14889 0.15111 0.15468 0.15875 0.16637 Beta virt. eigenvalues -- 0.16927 0.17301 0.17718 0.18336 0.19037 Beta virt. eigenvalues -- 0.19843 0.19910 0.21596 0.22022 0.22755 Beta virt. eigenvalues -- 0.23481 0.23976 0.25133 0.25415 0.26035 Beta virt. eigenvalues -- 0.26728 0.27187 0.27796 0.28183 0.28361 Beta virt. eigenvalues -- 0.28908 0.29912 0.30035 0.30334 0.30883 Beta virt. eigenvalues -- 0.31400 0.31708 0.32518 0.32840 0.33293 Beta virt. eigenvalues -- 0.33884 0.34448 0.35037 0.35288 0.35610 Beta virt. eigenvalues -- 0.36293 0.36912 0.37545 0.37685 0.38403 Beta virt. eigenvalues -- 0.38469 0.38755 0.39113 0.39942 0.40096 Beta virt. eigenvalues -- 0.40496 0.40973 0.41579 0.42073 0.42613 Beta virt. eigenvalues -- 0.42786 0.43408 0.44072 0.44127 0.44929 Beta virt. eigenvalues -- 0.45689 0.46017 0.46372 0.47344 0.47476 Beta virt. eigenvalues -- 0.47938 0.48220 0.49191 0.50227 0.50417 Beta virt. eigenvalues -- 0.50733 0.51319 0.52222 0.52376 0.52963 Beta virt. eigenvalues -- 0.53545 0.54169 0.54772 0.54819 0.55875 Beta virt. eigenvalues -- 0.56332 0.56906 0.57813 0.58228 0.58503 Beta virt. eigenvalues -- 0.59129 0.59351 0.60109 0.60628 0.61009 Beta virt. eigenvalues -- 0.61192 0.61836 0.62363 0.63335 0.63969 Beta virt. eigenvalues -- 0.64476 0.65739 0.66507 0.66734 0.67667 Beta virt. eigenvalues -- 0.68544 0.69164 0.69770 0.70082 0.70345 Beta virt. eigenvalues -- 0.71603 0.71863 0.72711 0.73421 0.74965 Beta virt. eigenvalues -- 0.75314 0.75399 0.77826 0.78082 0.78752 Beta virt. eigenvalues -- 0.79170 0.79850 0.80568 0.81306 0.81795 Beta virt. eigenvalues -- 0.82880 0.82945 0.84089 0.84310 0.84695 Beta virt. eigenvalues -- 0.85277 0.86684 0.87215 0.87459 0.88786 Beta virt. eigenvalues -- 0.89116 0.89187 0.90282 0.90895 0.90994 Beta virt. eigenvalues -- 0.91710 0.92197 0.92421 0.93008 0.94875 Beta virt. eigenvalues -- 0.95245 0.95515 0.96169 0.96896 0.98078 Beta virt. eigenvalues -- 0.98378 0.98651 1.00334 1.00694 1.01371 Beta virt. eigenvalues -- 1.02380 1.03129 1.03542 1.04041 1.05262 Beta virt. eigenvalues -- 1.06161 1.06594 1.06983 1.07983 1.08548 Beta virt. eigenvalues -- 1.09137 1.10260 1.10697 1.11415 1.11985 Beta virt. eigenvalues -- 1.13048 1.13346 1.14461 1.15203 1.15647 Beta virt. eigenvalues -- 1.16063 1.16185 1.17738 1.18480 1.19234 Beta virt. eigenvalues -- 1.19708 1.20121 1.20865 1.21879 1.22766 Beta virt. eigenvalues -- 1.23830 1.24171 1.24289 1.25155 1.26025 Beta virt. eigenvalues -- 1.27125 1.28371 1.28929 1.29387 1.29798 Beta virt. eigenvalues -- 1.31233 1.33450 1.34370 1.34509 1.34966 Beta virt. eigenvalues -- 1.35886 1.36029 1.37239 1.37692 1.39363 Beta virt. eigenvalues -- 1.40360 1.40986 1.42097 1.42319 1.42801 Beta virt. eigenvalues -- 1.44012 1.44979 1.45699 1.46361 1.47166 Beta virt. eigenvalues -- 1.47319 1.48274 1.49050 1.49815 1.50491 Beta virt. eigenvalues -- 1.51271 1.52456 1.52934 1.53934 1.54436 Beta virt. eigenvalues -- 1.55220 1.55509 1.56018 1.57349 1.58473 Beta virt. eigenvalues -- 1.58780 1.59491 1.60547 1.60811 1.61818 Beta virt. eigenvalues -- 1.62322 1.63886 1.64111 1.65177 1.65653 Beta virt. eigenvalues -- 1.66055 1.66762 1.66929 1.67565 1.68934 Beta virt. eigenvalues -- 1.70433 1.70910 1.71176 1.72054 1.72998 Beta virt. eigenvalues -- 1.74049 1.74128 1.75214 1.76295 1.76688 Beta virt. eigenvalues -- 1.77907 1.78090 1.78481 1.79008 1.79772 Beta virt. eigenvalues -- 1.81136 1.82724 1.83202 1.84259 1.84431 Beta virt. eigenvalues -- 1.86246 1.87284 1.87805 1.88387 1.88778 Beta virt. eigenvalues -- 1.91077 1.91738 1.92354 1.93003 1.93674 Beta virt. eigenvalues -- 1.94322 1.96517 1.97538 1.98638 1.99282 Beta virt. eigenvalues -- 1.99932 2.00260 2.00487 2.01754 2.02564 Beta virt. eigenvalues -- 2.04415 2.05387 2.06232 2.07607 2.08523 Beta virt. eigenvalues -- 2.10493 2.11795 2.12858 2.13533 2.15034 Beta virt. eigenvalues -- 2.16465 2.17830 2.18134 2.18575 2.19440 Beta virt. eigenvalues -- 2.20745 2.21247 2.23126 2.24361 2.24530 Beta virt. eigenvalues -- 2.25361 2.27375 2.28514 2.30991 2.32102 Beta virt. eigenvalues -- 2.33324 2.33742 2.34380 2.35119 2.35827 Beta virt. eigenvalues -- 2.37588 2.39771 2.40802 2.41349 2.42973 Beta virt. eigenvalues -- 2.44422 2.45909 2.48846 2.50784 2.51942 Beta virt. eigenvalues -- 2.55899 2.57658 2.62221 2.63768 2.65567 Beta virt. eigenvalues -- 2.68147 2.69315 2.74648 2.76594 2.77097 Beta virt. eigenvalues -- 2.79477 2.86972 2.91665 2.94696 2.97156 Beta virt. eigenvalues -- 2.98260 3.02578 3.04489 3.07475 3.09387 Beta virt. eigenvalues -- 3.15565 3.17203 3.19738 3.23039 3.24399 Beta virt. eigenvalues -- 3.26049 3.28094 3.29317 3.31266 3.32065 Beta virt. eigenvalues -- 3.33440 3.34592 3.36645 3.38366 3.39187 Beta virt. eigenvalues -- 3.40106 3.42464 3.42814 3.44156 3.44777 Beta virt. eigenvalues -- 3.46599 3.47875 3.49338 3.49823 3.51741 Beta virt. eigenvalues -- 3.52263 3.54044 3.54433 3.55075 3.56142 Beta virt. eigenvalues -- 3.58209 3.59000 3.60442 3.61196 3.62391 Beta virt. eigenvalues -- 3.63503 3.64127 3.65147 3.66034 3.67290 Beta virt. eigenvalues -- 3.67408 3.68915 3.69204 3.70129 3.71186 Beta virt. eigenvalues -- 3.72732 3.74250 3.75302 3.77025 3.77451 Beta virt. eigenvalues -- 3.79123 3.79960 3.80269 3.81779 3.82646 Beta virt. eigenvalues -- 3.83065 3.84053 3.85467 3.86140 3.87748 Beta virt. eigenvalues -- 3.89780 3.90214 3.92141 3.92354 3.94040 Beta virt. eigenvalues -- 3.95908 3.96759 3.97985 3.99497 3.99723 Beta virt. eigenvalues -- 4.01508 4.02461 4.04072 4.05069 4.07124 Beta virt. eigenvalues -- 4.07419 4.08877 4.10115 4.10702 4.11798 Beta virt. eigenvalues -- 4.12990 4.14621 4.14780 4.17658 4.18314 Beta virt. eigenvalues -- 4.19612 4.21884 4.22663 4.25114 4.25613 Beta virt. eigenvalues -- 4.26967 4.28140 4.29380 4.32253 4.34465 Beta virt. eigenvalues -- 4.36000 4.38206 4.39334 4.40940 4.42912 Beta virt. eigenvalues -- 4.44063 4.45579 4.45961 4.47859 4.48728 Beta virt. eigenvalues -- 4.50357 4.52605 4.53325 4.54744 4.56651 Beta virt. eigenvalues -- 4.58660 4.59017 4.60616 4.63858 4.64706 Beta virt. eigenvalues -- 4.65558 4.66136 4.67335 4.68411 4.70314 Beta virt. eigenvalues -- 4.70502 4.71840 4.74394 4.75602 4.78097 Beta virt. eigenvalues -- 4.78846 4.80278 4.80835 4.84184 4.85989 Beta virt. eigenvalues -- 4.88575 4.89451 4.91857 4.93653 4.95194 Beta virt. eigenvalues -- 4.96333 4.97014 4.99362 5.00111 5.01974 Beta virt. eigenvalues -- 5.03890 5.05230 5.06188 5.06620 5.08566 Beta virt. eigenvalues -- 5.09594 5.11306 5.13567 5.14136 5.16239 Beta virt. eigenvalues -- 5.16705 5.18139 5.19721 5.22323 5.23068 Beta virt. eigenvalues -- 5.24400 5.26384 5.28107 5.29053 5.29725 Beta virt. eigenvalues -- 5.31288 5.33673 5.34780 5.36531 5.39012 Beta virt. eigenvalues -- 5.41121 5.41851 5.43484 5.44613 5.46350 Beta virt. eigenvalues -- 5.46927 5.49583 5.51654 5.53465 5.56306 Beta virt. eigenvalues -- 5.57431 5.58419 5.63150 5.65117 5.68941 Beta virt. eigenvalues -- 5.69695 5.75408 5.81887 5.82392 5.84295 Beta virt. eigenvalues -- 5.88069 5.89782 5.92035 5.95525 5.96536 Beta virt. eigenvalues -- 6.00083 6.01445 6.02100 6.02650 6.05054 Beta virt. eigenvalues -- 6.07364 6.08603 6.10421 6.10598 6.31681 Beta virt. eigenvalues -- 6.33685 6.43051 6.48118 6.53661 6.56667 Beta virt. eigenvalues -- 6.63460 6.63754 6.65753 6.69123 6.74446 Beta virt. eigenvalues -- 6.76156 6.79189 6.80367 6.83774 6.85911 Beta virt. eigenvalues -- 7.17401 7.19309 7.23073 7.56333 7.60241 Beta virt. eigenvalues -- 7.62044 15.30078 17.18959 17.38044 17.69806 Beta virt. eigenvalues -- 17.86988 18.64800 19.32346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.369170 0.442470 -0.026113 0.009960 -0.050456 -0.046309 2 C 0.442470 6.448142 0.247159 0.572817 -0.276693 -0.065226 3 H -0.026113 0.247159 0.427516 -0.043328 0.070721 -0.000047 4 H 0.009960 0.572817 -0.043328 0.490087 -0.184772 0.007467 5 C -0.050456 -0.276693 0.070721 -0.184772 6.252930 -0.261133 6 C -0.046309 -0.065226 -0.000047 0.007467 -0.261133 6.128474 7 H -0.021059 -0.078338 0.011037 -0.007837 -0.287276 0.568647 8 H -0.001667 0.025399 0.005791 0.003883 -0.149573 0.469591 9 C 0.016076 0.005910 -0.018235 0.006426 0.242418 -0.132191 10 H -0.003157 -0.001908 -0.003803 0.002844 0.013736 0.022811 11 H 0.002386 0.008749 -0.003175 0.000397 0.034976 -0.142178 12 C -0.004233 -0.021787 0.004721 -0.003652 -0.074539 0.106211 13 H 0.000047 -0.001263 0.000117 0.000018 0.013848 -0.019137 14 H -0.000416 0.005541 0.007598 -0.002247 0.012837 -0.050861 15 H -0.000773 -0.002808 0.000328 -0.000353 -0.019899 0.032348 16 C 0.013944 -0.027401 -0.014360 -0.037998 -0.280381 -0.069476 17 H -0.003421 -0.017760 -0.003941 0.002646 -0.030278 0.036211 18 H 0.003237 0.006665 -0.001954 -0.003545 -0.053353 -0.063289 19 H -0.000320 -0.046704 -0.000601 -0.021440 -0.053302 -0.006337 20 O 0.007356 0.062648 -0.013328 0.037340 -1.011808 0.170464 7 8 9 10 11 12 1 H -0.021059 -0.001667 0.016076 -0.003157 0.002386 -0.004233 2 C -0.078338 0.025399 0.005910 -0.001908 0.008749 -0.021787 3 H 0.011037 0.005791 -0.018235 -0.003803 -0.003175 0.004721 4 H -0.007837 0.003883 0.006426 0.002844 0.000397 -0.003652 5 C -0.287276 -0.149573 0.242418 0.013736 0.034976 -0.074539 6 C 0.568647 0.469591 -0.132191 0.022811 -0.142178 0.106211 7 H 0.677631 -0.029546 -0.156167 -0.008494 -0.041635 0.029162 8 H -0.029546 0.523495 -0.047091 0.008810 -0.020789 -0.001260 9 C -0.156167 -0.047091 5.607873 0.432597 0.508443 -0.078527 10 H -0.008494 0.008810 0.432597 0.423772 -0.035706 0.011294 11 H -0.041635 -0.020789 0.508443 -0.035706 0.568049 -0.119046 12 C 0.029162 -0.001260 -0.078527 0.011294 -0.119046 5.824579 13 H 0.001855 -0.011359 0.054261 0.004521 -0.004288 0.358202 14 H -0.002663 -0.008473 0.068742 -0.000125 0.019581 0.268118 15 H 0.003554 0.006406 -0.117617 -0.004579 -0.025042 0.538187 16 C 0.050687 -0.069768 -0.032038 -0.010604 -0.002808 0.010764 17 H 0.007719 0.025121 -0.029162 0.001407 -0.004787 0.026923 18 H 0.002507 -0.042125 0.009284 0.000029 0.000123 -0.002116 19 H 0.000448 -0.008325 0.001637 -0.000108 0.000472 0.002776 20 O 0.076287 0.036548 -0.038351 -0.000118 -0.004537 0.005001 13 14 15 16 17 18 1 H 0.000047 -0.000416 -0.000773 0.013944 -0.003421 0.003237 2 C -0.001263 0.005541 -0.002808 -0.027401 -0.017760 0.006665 3 H 0.000117 0.007598 0.000328 -0.014360 -0.003941 -0.001954 4 H 0.000018 -0.002247 -0.000353 -0.037998 0.002646 -0.003545 5 C 0.013848 0.012837 -0.019899 -0.280381 -0.030278 -0.053353 6 C -0.019137 -0.050861 0.032348 -0.069476 0.036211 -0.063289 7 H 0.001855 -0.002663 0.003554 0.050687 0.007719 0.002507 8 H -0.011359 -0.008473 0.006406 -0.069768 0.025121 -0.042125 9 C 0.054261 0.068742 -0.117617 -0.032038 -0.029162 0.009284 10 H 0.004521 -0.000125 -0.004579 -0.010604 0.001407 0.000029 11 H -0.004288 0.019581 -0.025042 -0.002808 -0.004787 0.000123 12 C 0.358202 0.268118 0.538187 0.010764 0.026923 -0.002116 13 H 0.364158 0.024151 -0.022489 0.002418 -0.007784 0.002913 14 H 0.024151 0.444885 -0.060417 -0.009234 -0.010239 -0.002356 15 H -0.022489 -0.060417 0.479590 0.002691 0.006093 -0.000596 16 C 0.002418 -0.009234 0.002691 6.385450 0.229575 0.496145 17 H -0.007784 -0.010239 0.006093 0.229575 0.420127 -0.041704 18 H 0.002913 -0.002356 -0.000596 0.496145 -0.041704 0.411448 19 H 0.000722 0.001610 -0.000259 0.518791 -0.043697 0.020048 20 O -0.001047 0.000001 0.001020 0.093541 0.004120 0.017097 19 20 1 H -0.000320 0.007356 2 C -0.046704 0.062648 3 H -0.000601 -0.013328 4 H -0.021440 0.037340 5 C -0.053302 -1.011808 6 C -0.006337 0.170464 7 H 0.000448 0.076287 8 H -0.008325 0.036548 9 C 0.001637 -0.038351 10 H -0.000108 -0.000118 11 H 0.000472 -0.004537 12 C 0.002776 0.005001 13 H 0.000722 -0.001047 14 H 0.001610 0.000001 15 H -0.000259 0.001020 16 C 0.518791 0.093541 17 H -0.043697 0.004120 18 H 0.020048 0.017097 19 H 0.430389 0.020144 20 O 0.020144 9.514573 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003864 0.003778 -0.002766 -0.000857 -0.000770 0.001584 2 C 0.003778 0.046750 -0.020003 0.021330 -0.041749 0.018111 3 H -0.002766 -0.020003 0.013135 -0.010636 0.024278 -0.005805 4 H -0.000857 0.021330 -0.010636 0.025157 -0.035373 0.005829 5 C -0.000770 -0.041749 0.024278 -0.035373 0.300007 -0.036035 6 C 0.001584 0.018111 -0.005805 0.005829 -0.036035 0.070424 7 H 0.000223 0.001344 -0.000369 0.000130 0.005723 -0.007940 8 H 0.001097 0.011579 -0.002555 0.002922 -0.035874 0.023119 9 C -0.002537 -0.011585 0.005350 -0.002890 0.016984 -0.026065 10 H 0.000520 0.002756 -0.001591 0.000632 -0.007940 0.010867 11 H -0.000588 -0.002177 0.000569 -0.000327 0.008261 -0.014161 12 C 0.000099 0.000629 0.000044 -0.000214 0.002635 -0.001999 13 H -0.000136 -0.001268 0.000450 -0.000233 0.000043 -0.003146 14 H -0.000437 -0.003440 0.001190 -0.000679 0.004319 -0.004724 15 H 0.000206 0.001362 -0.000380 0.000199 -0.001099 0.003705 16 C -0.000819 -0.016043 0.004655 -0.009806 -0.075963 -0.017660 17 H 0.001085 0.023628 -0.008038 0.010545 0.054796 0.007234 18 H -0.000255 -0.007394 0.001296 -0.003131 -0.042410 -0.003884 19 H -0.000444 -0.013201 0.004107 -0.010102 -0.042275 -0.004095 20 O -0.002125 0.012215 -0.004244 0.008132 -0.249801 0.024425 7 8 9 10 11 12 1 H 0.000223 0.001097 -0.002537 0.000520 -0.000588 0.000099 2 C 0.001344 0.011579 -0.011585 0.002756 -0.002177 0.000629 3 H -0.000369 -0.002555 0.005350 -0.001591 0.000569 0.000044 4 H 0.000130 0.002922 -0.002890 0.000632 -0.000327 -0.000214 5 C 0.005723 -0.035874 0.016984 -0.007940 0.008261 0.002635 6 C -0.007940 0.023119 -0.026065 0.010867 -0.014161 -0.001999 7 H -0.004977 -0.009852 0.009394 -0.000139 0.002005 -0.000516 8 H -0.009852 0.067700 -0.025497 0.004796 -0.009265 -0.000480 9 C 0.009394 -0.025497 0.023790 -0.012289 0.011851 0.003668 10 H -0.000139 0.004796 -0.012289 0.006267 -0.004302 -0.000140 11 H 0.002005 -0.009265 0.011851 -0.004302 0.007191 0.001173 12 C -0.000516 -0.000480 0.003668 -0.000140 0.001173 0.000522 13 H 0.000445 -0.004788 0.003007 -0.001108 0.001543 -0.000133 14 H 0.000124 -0.002327 0.002533 -0.002002 0.001499 -0.000454 15 H -0.000339 0.001992 -0.001066 0.001671 -0.001365 -0.001679 16 C 0.002224 -0.025344 0.009996 -0.000861 0.001484 0.000473 17 H -0.001680 0.018706 -0.006015 0.001750 -0.001344 -0.001354 18 H 0.001157 -0.015492 0.004276 -0.000409 0.000745 -0.000053 19 H 0.000705 -0.006950 0.002109 -0.000277 0.000318 0.000290 20 O -0.005051 0.008352 -0.004587 0.001967 -0.001453 -0.001117 13 14 15 16 17 18 1 H -0.000136 -0.000437 0.000206 -0.000819 0.001085 -0.000255 2 C -0.001268 -0.003440 0.001362 -0.016043 0.023628 -0.007394 3 H 0.000450 0.001190 -0.000380 0.004655 -0.008038 0.001296 4 H -0.000233 -0.000679 0.000199 -0.009806 0.010545 -0.003131 5 C 0.000043 0.004319 -0.001099 -0.075963 0.054796 -0.042410 6 C -0.003146 -0.004724 0.003705 -0.017660 0.007234 -0.003884 7 H 0.000445 0.000124 -0.000339 0.002224 -0.001680 0.001157 8 H -0.004788 -0.002327 0.001992 -0.025344 0.018706 -0.015492 9 C 0.003007 0.002533 -0.001066 0.009996 -0.006015 0.004276 10 H -0.001108 -0.002002 0.001671 -0.000861 0.001750 -0.000409 11 H 0.001543 0.001499 -0.001365 0.001484 -0.001344 0.000745 12 C -0.000133 -0.000454 -0.001679 0.000473 -0.001354 -0.000053 13 H 0.001902 0.001138 -0.001306 0.004694 -0.003163 0.001662 14 H 0.001138 0.003207 -0.001915 0.001916 -0.001207 0.000527 15 H -0.001306 -0.001915 0.001995 -0.002051 0.000982 -0.000536 16 C 0.004694 0.001916 -0.002051 0.194054 -0.077761 0.043930 17 H -0.003163 -0.001207 0.000982 -0.077761 0.072697 -0.032983 18 H 0.001662 0.000527 -0.000536 0.043930 -0.032983 0.023998 19 H 0.000719 0.000408 -0.000275 0.045417 -0.037079 0.019807 20 O 0.000112 -0.000381 0.000028 0.045447 -0.021909 0.022011 19 20 1 H -0.000444 -0.002125 2 C -0.013201 0.012215 3 H 0.004107 -0.004244 4 H -0.010102 0.008132 5 C -0.042275 -0.249801 6 C -0.004095 0.024425 7 H 0.000705 -0.005051 8 H -0.006950 0.008352 9 C 0.002109 -0.004587 10 H -0.000277 0.001967 11 H 0.000318 -0.001453 12 C 0.000290 -0.001117 13 H 0.000719 0.000112 14 H 0.000408 -0.000381 15 H -0.000275 0.000028 16 C 0.045417 0.045447 17 H -0.037079 -0.021909 18 H 0.019807 0.022011 19 H 0.026521 0.024044 20 O 0.024044 1.082297 Mulliken charges and spin densities: 1 2 1 H 0.293278 0.000723 2 C -1.285611 0.026621 3 H 0.353895 -0.001313 4 H 0.171286 0.000626 5 C 2.091997 -0.152243 6 C -0.686040 0.039785 7 H 0.203480 -0.007388 8 H 0.284931 0.001839 9 C -0.304289 0.000429 10 H 0.146781 0.000168 11 H 0.260816 0.001656 12 C -0.880777 0.001396 13 H 0.240134 0.000433 14 H 0.293965 -0.000704 15 H 0.184616 0.000129 16 C -1.249940 0.127982 17 H 0.432831 -0.001107 18 H 0.241540 0.012860 19 H 0.184055 0.009747 20 O -0.976948 0.938361 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.467152 0.026657 5 C 2.091997 -0.152243 6 C -0.197628 0.034236 9 C 0.103308 0.002253 12 C -0.162063 0.001254 16 C -0.391514 0.149482 20 O -0.976948 0.938361 APT charges: 1 1 H -0.011361 2 C 0.043789 3 H -0.018657 4 H -0.000262 5 C 0.095108 6 C 0.097927 7 H -0.023782 8 H -0.036242 9 C 0.080753 10 H -0.029973 11 H -0.046426 12 C 0.039448 13 H -0.015797 14 H -0.016487 15 H -0.022363 16 C 0.079823 17 H 0.008563 18 H -0.001148 19 H -0.002335 20 O -0.220578 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.013509 5 C 0.095108 6 C 0.037903 9 C 0.004354 12 C -0.015198 16 C 0.084902 20 O -0.220578 Electronic spatial extent (au): = 891.0104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9246 Y= 0.7019 Z= 0.8449 Tot= 2.2160 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5274 YY= -44.6340 ZZ= -46.1547 XY= 2.1741 XZ= 2.4897 YZ= -0.7109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4220 YY= 2.4713 ZZ= 0.9507 XY= 2.1741 XZ= 2.4897 YZ= -0.7109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4210 YYY= -3.5487 ZZZ= -2.6888 XYY= 4.1401 XXY= 3.5238 XXZ= 4.6646 XZZ= 0.2723 YZZ= 1.0858 YYZ= -1.0917 XYZ= -1.4430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.6669 YYYY= -271.9586 ZZZZ= -240.5710 XXXY= 13.3425 XXXZ= 7.8381 YYYX= -2.5230 YYYZ= 0.7749 ZZZX= -1.3843 ZZZY= -1.7866 XXYY= -160.5762 XXZZ= -156.2688 YYZZ= -83.2456 XXYZ= -0.5505 YYXZ= -0.2243 ZZXY= 1.4482 N-N= 3.304029953817D+02 E-N=-1.385256943606D+03 KE= 3.096961227104D+02 Exact polarizability: 86.442 -0.331 76.741 1.430 0.649 76.046 Approx polarizability: 84.723 -1.537 82.410 -1.566 0.797 81.320 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00029 -1.31774 -0.47020 -0.43955 2 C(13) 0.00892 10.02752 3.57807 3.34482 3 H(1) -0.00003 -0.12914 -0.04608 -0.04308 4 H(1) -0.00021 -0.92136 -0.32876 -0.30733 5 C(13) -0.02770 -31.14108 -11.11191 -10.38755 6 C(13) 0.01367 15.36539 5.48275 5.12534 7 H(1) -0.00069 -3.09658 -1.10494 -1.03291 8 H(1) -0.00047 -2.11616 -0.75510 -0.70588 9 C(13) 0.00046 0.51214 0.18275 0.17083 10 H(1) 0.00005 0.22901 0.08172 0.07639 11 H(1) 0.00047 2.09648 0.74807 0.69931 12 C(13) -0.00013 -0.14224 -0.05076 -0.04745 13 H(1) -0.00001 -0.03178 -0.01134 -0.01060 14 H(1) -0.00001 -0.04905 -0.01750 -0.01636 15 H(1) 0.00001 0.04389 0.01566 0.01464 16 C(13) 0.07469 83.96227 29.95983 28.00680 17 H(1) 0.00853 38.14126 13.60975 12.72255 18 H(1) -0.00143 -6.41388 -2.28863 -2.13944 19 H(1) -0.00131 -5.87270 -2.09552 -1.95892 20 O(17) 0.03099 -18.78809 -6.70406 -6.26703 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004522 -0.002588 0.007110 2 Atom -0.013950 -0.018656 0.032606 3 Atom -0.000170 -0.003801 0.003971 4 Atom -0.006818 -0.006906 0.013724 5 Atom 0.003129 0.027835 -0.030964 6 Atom 0.036569 -0.021629 -0.014940 7 Atom 0.009604 -0.000205 -0.009399 8 Atom 0.007781 -0.006554 -0.001227 9 Atom 0.010430 -0.005088 -0.005342 10 Atom 0.003156 -0.001929 -0.001227 11 Atom 0.003025 -0.001383 -0.001642 12 Atom 0.003056 -0.001209 -0.001847 13 Atom 0.002853 -0.001061 -0.001792 14 Atom 0.002750 -0.001323 -0.001427 15 Atom 0.001764 -0.000820 -0.000944 16 Atom -0.061090 0.133648 -0.072558 17 Atom 0.005768 -0.000115 -0.005652 18 Atom -0.009814 0.009049 0.000765 19 Atom -0.004542 0.014416 -0.009874 20 Atom -1.574923 3.212656 -1.637734 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002439 -0.006618 -0.006580 2 Atom -0.000319 -0.012044 -0.003968 3 Atom -0.001427 -0.005885 0.000521 4 Atom 0.000021 0.000270 0.002574 5 Atom -0.001045 -0.028228 -0.003097 6 Atom 0.009233 0.019299 0.003977 7 Atom 0.010864 0.004061 0.003997 8 Atom -0.000961 0.008499 -0.001047 9 Atom 0.000938 -0.002208 -0.000110 10 Atom 0.001713 -0.002473 -0.000918 11 Atom 0.001221 0.000335 0.000508 12 Atom -0.000855 -0.000893 0.000374 13 Atom -0.001309 0.000418 -0.000028 14 Atom -0.001123 -0.002073 0.000533 15 Atom -0.000316 -0.000530 0.000113 16 Atom -0.048271 -0.001149 0.006365 17 Atom -0.007270 -0.009491 0.003230 18 Atom -0.009963 0.002037 -0.012623 19 Atom 0.005822 0.003604 0.012911 20 Atom 0.947808 -0.153439 -0.782206 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0076 -4.067 -1.451 -1.357 0.8532 0.2104 0.4772 1 H(1) Bbb -0.0056 -2.980 -1.063 -0.994 -0.3695 0.8896 0.2684 Bcc 0.0132 7.047 2.515 2.351 -0.3681 -0.4054 0.8368 Baa -0.0195 -2.618 -0.934 -0.873 0.4015 0.9015 0.1614 2 C(13) Bbb -0.0163 -2.186 -0.780 -0.729 0.8854 -0.4271 0.1834 Bcc 0.0358 4.804 1.714 1.602 -0.2343 -0.0693 0.9697 Baa -0.0050 -2.677 -0.955 -0.893 0.6742 0.6173 0.4056 3 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 -0.4565 0.7799 -0.4282 Bcc 0.0083 4.412 1.574 1.472 -0.5806 0.1035 0.8075 Baa -0.0072 -3.854 -1.375 -1.285 0.0289 0.9921 -0.1223 4 H(1) Bbb -0.0068 -3.639 -1.299 -1.214 0.9995 -0.0303 -0.0093 Bcc 0.0140 7.493 2.674 2.499 0.0130 0.1219 0.9925 Baa -0.0470 -6.311 -2.252 -2.105 0.4907 0.0428 0.8703 5 C(13) Bbb 0.0190 2.552 0.911 0.851 0.8705 -0.0680 -0.4874 Bcc 0.0280 3.759 1.341 1.254 0.0383 0.9968 -0.0707 Baa -0.0235 -3.151 -1.124 -1.051 -0.0139 0.9182 -0.3959 6 C(13) Bbb -0.0210 -2.822 -1.007 -0.941 -0.3479 0.3667 0.8628 Bcc 0.0445 5.973 2.131 1.993 0.9374 0.1498 0.3143 Baa -0.0109 -5.812 -2.074 -1.939 0.0002 -0.3504 0.9366 7 H(1) Bbb -0.0069 -3.668 -1.309 -1.223 -0.5756 0.7659 0.2867 Bcc 0.0178 9.480 3.383 3.162 0.8178 0.5391 0.2015 Baa -0.0069 -3.695 -1.318 -1.232 -0.2439 0.8218 0.5149 8 H(1) Bbb -0.0061 -3.237 -1.155 -1.080 -0.4596 -0.5655 0.6848 Bcc 0.0130 6.931 2.473 2.312 0.8540 -0.0696 0.5156 Baa -0.0056 -0.758 -0.270 -0.253 0.1381 -0.0370 0.9897 9 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.0537 0.9976 0.0448 Bcc 0.0108 1.448 0.517 0.483 0.9890 0.0594 -0.1358 Baa -0.0026 -1.366 -0.488 -0.456 -0.0084 0.8309 0.5563 10 H(1) Bbb -0.0023 -1.208 -0.431 -0.403 0.4851 -0.4831 0.7289 Bcc 0.0048 2.575 0.919 0.859 0.8744 0.2760 -0.3990 Baa -0.0021 -1.119 -0.399 -0.373 -0.1227 0.7060 -0.6975 11 H(1) Bbb -0.0013 -0.685 -0.245 -0.229 -0.2423 0.6602 0.7109 Bcc 0.0034 1.804 0.644 0.602 0.9624 0.2562 0.0901 Baa -0.0021 -0.278 -0.099 -0.093 0.1157 -0.2959 0.9482 12 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.2364 0.9354 0.2631 Bcc 0.0034 0.455 0.162 0.152 0.9647 -0.1937 -0.1782 Baa -0.0018 -0.986 -0.352 -0.329 -0.1426 -0.2028 0.9688 13 H(1) Bbb -0.0014 -0.766 -0.273 -0.255 0.2627 0.9359 0.2346 Bcc 0.0033 1.752 0.625 0.584 0.9543 -0.2880 0.0802 Baa -0.0023 -1.220 -0.435 -0.407 0.3612 -0.0925 0.9279 14 H(1) Bbb -0.0016 -0.860 -0.307 -0.287 0.2492 0.9685 -0.0004 Bcc 0.0039 2.080 0.742 0.694 0.8986 -0.2314 -0.3729 Baa -0.0011 -0.564 -0.201 -0.188 0.1513 -0.2520 0.9558 15 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 0.1625 0.9602 0.2274 Bcc 0.0019 1.016 0.363 0.339 0.9750 -0.1209 -0.1863 Baa -0.0730 -9.789 -3.493 -3.265 -0.4975 -0.1426 0.8556 16 C(13) Bbb -0.0722 -9.688 -3.457 -3.232 0.8370 0.1803 0.5167 Bcc 0.1451 19.478 6.950 6.497 -0.2280 0.9732 0.0297 Baa -0.0111 -5.917 -2.111 -1.974 0.5187 0.0935 0.8498 17 H(1) Bbb -0.0041 -2.207 -0.787 -0.736 0.3504 0.8834 -0.3111 Bcc 0.0152 8.124 2.899 2.710 0.7798 -0.4591 -0.4255 Baa -0.0150 -8.024 -2.863 -2.676 0.8235 0.4902 0.2854 18 H(1) Bbb -0.0060 -3.197 -1.141 -1.066 -0.4860 0.3502 0.8008 Bcc 0.0210 11.221 4.004 3.743 -0.2926 0.7982 -0.5266 Baa -0.0156 -8.300 -2.962 -2.769 -0.1021 -0.3768 0.9207 19 H(1) Bbb -0.0062 -3.301 -1.178 -1.101 0.9629 -0.2698 -0.0037 Bcc 0.0217 11.601 4.140 3.870 0.2498 0.8861 0.3903 Baa -1.7632 127.587 45.526 42.558 0.4958 0.0419 0.8674 20 O(17) Bbb -1.7535 126.882 45.275 42.323 0.8484 -0.2365 -0.4736 Bcc 3.5167 -254.468 -90.801 -84.882 0.1853 0.9707 -0.1528 --------------------------------------------------------------------------------- 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 --- -16.0691 -4.6479 -0.0006 -0.0002 0.0008 8.8094 Low frequencies --- 90.1052 143.0465 198.7947 Diagonal vibrational polarizability: 2.4377389 2.6510659 3.6034812 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 -- 90.0878 143.0439 198.7918 Red. masses -- 2.4163 1.8884 1.1541 Frc consts -- 0.0116 0.0228 0.0269 IR Inten -- 0.8351 0.5636 0.6001 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.10 -0.04 0.12 0.01 0.01 -0.08 -0.03 -0.02 2 6 0.13 -0.09 0.01 -0.03 0.01 0.01 0.03 -0.03 -0.01 3 1 0.13 -0.17 0.08 -0.11 -0.11 -0.03 0.10 0.06 0.02 4 1 0.13 -0.04 -0.03 -0.11 0.15 0.04 0.09 -0.13 -0.05 5 6 0.01 -0.02 0.03 -0.03 -0.02 0.00 0.01 -0.02 -0.01 6 6 0.00 -0.08 0.09 0.02 -0.10 -0.01 0.00 -0.03 0.02 7 1 -0.02 -0.11 0.22 0.02 -0.13 0.12 -0.02 -0.04 0.05 8 1 0.04 -0.19 0.03 0.09 -0.19 -0.06 0.00 -0.06 0.00 9 6 -0.02 0.04 0.06 -0.01 0.00 -0.08 -0.01 0.02 0.02 10 1 -0.06 0.19 0.15 -0.14 -0.13 -0.15 -0.02 0.04 0.03 11 1 0.00 -0.06 0.13 -0.06 0.19 -0.19 -0.01 0.03 0.03 12 6 -0.02 0.09 -0.19 0.17 0.06 0.09 0.00 0.04 0.00 13 1 0.12 -0.02 -0.26 0.42 0.24 0.23 0.12 0.07 0.03 14 1 -0.11 0.17 -0.19 0.12 -0.20 0.29 -0.09 -0.01 0.09 15 1 -0.06 0.16 -0.31 0.10 0.17 -0.12 -0.04 0.05 -0.13 16 6 -0.09 -0.01 0.10 -0.12 -0.02 -0.05 -0.06 -0.02 -0.01 17 1 0.02 -0.06 0.35 -0.05 -0.03 0.09 -0.35 -0.10 -0.48 18 1 -0.35 0.05 0.12 -0.30 -0.04 -0.05 0.44 -0.05 -0.02 19 1 0.02 -0.02 -0.10 -0.06 0.03 -0.20 -0.33 0.09 0.43 20 8 -0.02 0.07 -0.09 0.01 0.05 0.03 0.03 0.04 0.00 4 5 6 A A A Frequencies -- 245.9985 264.2448 295.3286 Red. masses -- 1.7369 1.2786 1.5394 Frc consts -- 0.0619 0.0526 0.0791 IR Inten -- 0.2556 0.5875 0.1470 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.04 0.06 -0.35 0.08 0.09 0.31 0.01 -0.05 2 6 0.14 0.05 0.03 0.02 0.06 0.03 -0.07 0.02 -0.02 3 1 -0.04 -0.28 0.00 0.22 0.40 0.09 -0.27 -0.29 -0.11 4 1 -0.02 0.41 0.05 0.21 -0.23 -0.10 -0.26 0.33 0.10 5 6 0.03 -0.01 0.03 0.00 0.02 0.02 -0.03 0.03 -0.02 6 6 -0.01 0.03 0.04 0.00 0.01 0.02 -0.03 0.02 -0.01 7 1 -0.03 0.03 0.03 0.04 0.03 0.00 0.03 0.05 -0.11 8 1 0.07 0.04 0.03 0.00 0.03 0.02 -0.13 0.09 0.03 9 6 -0.08 0.03 -0.09 -0.01 -0.04 -0.02 0.04 -0.07 0.09 10 1 -0.19 -0.09 -0.15 -0.03 -0.07 -0.03 0.13 0.02 0.14 11 1 -0.01 0.11 -0.23 0.03 -0.03 -0.07 0.01 -0.14 0.19 12 6 -0.13 -0.02 0.02 0.00 -0.04 -0.01 0.09 -0.02 -0.04 13 1 -0.01 0.13 0.12 0.36 0.11 0.10 0.37 -0.03 -0.04 14 1 -0.24 -0.14 0.18 -0.21 -0.22 0.24 -0.03 -0.06 0.06 15 1 -0.17 -0.08 -0.15 -0.11 0.01 -0.39 0.01 0.11 -0.29 16 6 0.04 -0.01 -0.01 0.03 0.02 0.04 0.06 0.03 0.04 17 1 -0.02 -0.03 -0.08 0.07 0.03 0.11 0.01 0.06 -0.07 18 1 0.10 -0.04 -0.01 -0.02 0.06 0.05 0.24 0.08 0.06 19 1 -0.01 0.02 0.05 0.07 -0.02 0.00 0.01 -0.04 0.20 20 8 0.00 -0.06 -0.01 -0.06 -0.04 -0.05 -0.07 -0.02 -0.04 7 8 9 A A A Frequencies -- 305.7362 337.9536 376.9621 Red. masses -- 1.8415 2.8068 2.2779 Frc consts -- 0.1014 0.1889 0.1907 IR Inten -- 0.9736 1.2237 1.2982 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.07 -0.10 0.13 0.08 0.16 -0.09 0.17 0.20 2 6 -0.04 -0.06 -0.05 0.07 0.07 0.05 -0.09 0.14 -0.05 3 1 -0.08 -0.09 -0.09 0.11 0.10 0.09 -0.18 0.25 -0.29 4 1 -0.08 -0.07 0.03 0.10 0.15 -0.07 -0.18 0.28 0.02 5 6 0.05 -0.02 -0.04 0.01 -0.02 0.02 0.05 -0.07 -0.10 6 6 0.01 0.07 -0.04 0.04 0.09 -0.10 0.03 -0.10 -0.03 7 1 -0.05 0.07 -0.14 0.01 0.13 -0.32 -0.05 -0.16 0.16 8 1 -0.07 0.14 0.01 0.03 0.30 0.00 0.06 -0.26 -0.11 9 6 0.06 0.06 0.10 0.11 0.04 -0.02 0.02 0.06 0.01 10 1 0.17 0.14 0.13 0.23 0.08 0.00 0.02 0.07 0.02 11 1 0.07 -0.06 0.20 0.08 -0.02 0.07 -0.01 0.05 0.05 12 6 -0.10 0.01 0.02 0.07 0.02 -0.02 -0.06 0.03 0.05 13 1 0.20 0.12 0.11 -0.09 -0.04 -0.07 -0.15 0.06 0.07 14 1 -0.43 -0.05 0.28 0.13 0.10 -0.12 -0.12 0.06 0.06 15 1 -0.21 -0.08 -0.40 0.12 -0.03 0.12 -0.05 -0.10 0.06 16 6 -0.05 -0.03 -0.07 -0.23 -0.02 0.07 0.01 -0.05 0.15 17 1 0.00 -0.09 0.09 -0.32 -0.21 0.07 -0.01 -0.21 0.26 18 1 -0.28 -0.06 -0.08 -0.26 0.04 0.09 0.01 0.22 0.22 19 1 0.01 0.06 -0.26 -0.32 0.15 0.12 -0.02 -0.14 0.27 20 8 0.11 -0.02 0.07 -0.06 -0.19 0.00 0.08 -0.01 -0.09 10 11 12 A A A Frequencies -- 398.3557 443.8109 521.8994 Red. masses -- 2.6763 3.0655 2.2266 Frc consts -- 0.2502 0.3557 0.3573 IR Inten -- 0.5413 3.2388 1.1970 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.10 -0.16 -0.07 0.04 0.41 0.18 0.00 0.06 2 6 -0.11 -0.08 0.03 -0.06 0.01 0.19 0.04 0.00 0.03 3 1 -0.21 -0.19 -0.04 -0.13 0.12 0.00 0.15 -0.05 0.25 4 1 -0.21 -0.16 0.29 -0.13 0.12 0.25 0.13 0.08 -0.23 5 6 0.06 0.09 0.08 0.04 -0.15 0.11 -0.14 -0.02 0.01 6 6 0.16 -0.01 0.10 0.01 0.07 -0.01 0.03 -0.08 -0.14 7 1 0.16 -0.07 0.39 -0.08 0.11 -0.36 0.01 -0.13 0.10 8 1 0.29 -0.24 -0.03 0.03 0.38 0.15 0.18 -0.23 -0.22 9 6 0.12 0.08 -0.02 0.04 0.02 -0.01 0.13 0.09 -0.04 10 1 0.04 0.04 -0.04 0.04 0.00 -0.02 0.36 0.23 0.04 11 1 0.19 0.08 -0.09 0.04 0.02 -0.02 0.03 -0.08 0.22 12 6 -0.04 0.00 0.03 0.00 0.01 -0.01 -0.04 0.01 0.03 13 1 -0.17 0.05 0.06 0.00 0.00 -0.01 -0.11 0.14 0.12 14 1 -0.14 0.04 0.06 -0.03 0.03 -0.01 -0.19 -0.01 0.14 15 1 -0.02 -0.21 0.03 0.00 -0.02 -0.03 -0.03 -0.24 -0.05 16 6 -0.03 0.08 -0.05 0.02 -0.18 -0.06 0.05 -0.04 0.00 17 1 -0.08 0.08 -0.14 0.02 -0.12 -0.11 0.13 0.16 -0.02 18 1 0.01 -0.05 -0.08 0.00 -0.37 -0.10 0.16 -0.06 -0.01 19 1 -0.08 0.21 -0.05 0.03 -0.10 -0.15 0.13 -0.24 0.01 20 8 -0.09 -0.09 -0.14 -0.03 0.16 -0.16 -0.12 0.06 0.07 13 14 15 A A A Frequencies -- 704.8200 787.0437 871.8391 Red. masses -- 2.7189 1.4348 1.8428 Frc consts -- 0.7958 0.5236 0.8253 IR Inten -- 0.6052 5.3863 0.9626 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.21 -0.02 0.02 -0.10 0.06 -0.03 0.18 2 6 0.01 -0.05 0.19 0.00 0.02 -0.05 -0.02 -0.03 0.10 3 1 -0.02 -0.04 0.13 -0.02 0.00 -0.05 0.04 -0.02 0.20 4 1 -0.03 -0.06 0.29 -0.02 0.00 0.01 0.02 0.02 -0.02 5 6 0.10 -0.01 0.01 0.01 0.05 0.03 -0.03 0.02 -0.06 6 6 -0.06 -0.10 -0.17 0.00 0.10 0.04 -0.12 0.14 -0.03 7 1 -0.08 -0.12 -0.12 0.05 0.06 0.28 -0.22 -0.01 0.54 8 1 0.01 -0.11 -0.18 0.15 -0.10 -0.07 -0.02 -0.37 -0.30 9 6 -0.10 -0.04 -0.03 -0.06 -0.01 -0.07 0.02 0.07 0.02 10 1 0.21 0.25 0.12 0.23 0.35 0.13 0.13 -0.16 -0.13 11 1 -0.23 -0.30 0.34 0.01 -0.43 0.24 0.01 0.18 -0.08 12 6 -0.04 0.03 0.01 -0.01 -0.03 -0.03 0.05 -0.10 0.01 13 1 0.00 0.16 0.10 0.04 0.23 0.16 0.16 -0.32 -0.14 14 1 0.10 -0.16 0.05 0.27 -0.38 0.04 -0.01 0.07 -0.08 15 1 -0.03 0.15 0.08 0.03 0.15 0.17 0.01 -0.04 -0.12 16 6 0.02 0.19 -0.02 0.00 -0.11 0.02 0.00 -0.02 -0.01 17 1 -0.03 0.11 -0.02 -0.02 -0.11 -0.02 -0.02 -0.08 0.01 18 1 -0.02 0.17 -0.02 -0.04 -0.17 0.00 -0.03 0.04 0.01 19 1 -0.02 0.29 -0.03 -0.02 -0.02 -0.02 -0.03 0.01 0.02 20 8 0.07 -0.03 -0.05 0.01 0.00 -0.01 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 876.3863 909.9962 937.7173 Red. masses -- 2.4773 1.8995 1.4571 Frc consts -- 1.1210 0.9268 0.7549 IR Inten -- 3.0313 1.4495 0.4323 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.02 -0.26 -0.06 0.01 0.01 0.05 -0.01 0.44 2 6 -0.02 0.05 0.03 0.04 0.00 -0.06 -0.02 -0.07 -0.07 3 1 0.05 -0.13 0.29 -0.05 0.08 -0.28 0.05 0.21 -0.18 4 1 0.06 -0.10 0.01 -0.03 0.01 0.07 -0.03 0.25 -0.32 5 6 -0.03 0.18 0.05 0.11 -0.07 0.02 -0.05 -0.07 0.04 6 6 0.09 -0.02 -0.13 0.03 0.04 -0.07 0.05 0.04 0.01 7 1 0.25 0.01 -0.03 0.05 -0.01 0.17 0.01 0.01 0.09 8 1 0.10 -0.07 -0.16 0.23 -0.15 -0.18 0.15 -0.02 -0.03 9 6 -0.05 -0.10 0.05 -0.03 -0.04 0.02 -0.01 -0.02 0.01 10 1 0.03 -0.28 -0.07 0.16 -0.19 -0.09 0.08 -0.06 -0.03 11 1 -0.13 0.06 -0.01 -0.08 0.01 0.02 0.05 -0.05 -0.02 12 6 -0.08 0.09 0.07 -0.04 0.02 0.05 -0.04 0.01 0.02 13 1 0.13 -0.20 -0.14 0.16 -0.23 -0.12 0.10 -0.07 -0.03 14 1 -0.05 0.29 -0.09 0.00 0.18 -0.09 0.07 0.01 -0.05 15 1 -0.15 0.38 -0.06 -0.10 0.31 -0.04 -0.06 0.21 0.01 16 6 -0.04 -0.14 0.04 0.08 0.01 0.00 -0.04 0.08 0.06 17 1 0.07 0.15 -0.03 -0.13 -0.43 0.02 0.04 0.48 -0.16 18 1 0.07 -0.23 0.01 -0.16 -0.05 -0.01 0.07 -0.30 -0.04 19 1 0.03 -0.21 -0.01 -0.08 0.37 -0.02 0.08 0.06 -0.16 20 8 0.07 -0.02 -0.05 -0.14 0.04 0.07 0.04 -0.02 -0.02 19 20 21 A A A Frequencies -- 957.5466 1008.6262 1051.0517 Red. masses -- 1.7403 1.2745 1.7208 Frc consts -- 0.9402 0.7639 1.1200 IR Inten -- 0.6198 2.7257 0.7372 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.03 -0.15 -0.19 0.00 -0.04 0.11 0.04 -0.39 2 6 0.07 0.03 -0.07 0.10 0.00 0.02 -0.07 0.08 -0.05 3 1 -0.08 0.06 -0.32 -0.12 0.03 -0.35 0.05 -0.16 0.32 4 1 -0.06 -0.04 0.24 -0.08 -0.10 0.45 0.09 -0.10 -0.22 5 6 0.05 0.07 0.10 0.00 -0.02 -0.03 0.03 -0.09 0.10 6 6 -0.11 -0.05 -0.05 0.01 0.02 0.01 0.02 -0.04 0.01 7 1 -0.13 -0.06 -0.03 -0.12 -0.02 0.02 -0.34 -0.11 -0.13 8 1 -0.06 -0.03 -0.05 0.17 0.04 0.01 0.39 0.19 0.10 9 6 -0.01 0.06 -0.01 0.01 0.02 -0.01 -0.05 0.11 0.00 10 1 0.02 0.05 -0.02 0.15 -0.03 -0.05 0.12 0.08 -0.03 11 1 -0.23 0.16 0.11 0.03 -0.04 0.02 -0.09 0.05 0.09 12 6 0.08 -0.05 -0.01 -0.02 -0.02 0.02 0.00 -0.10 0.02 13 1 -0.08 -0.09 -0.04 0.12 -0.11 -0.04 0.21 -0.27 -0.09 14 1 -0.16 0.10 0.04 0.06 0.01 -0.06 0.12 -0.06 -0.09 15 1 0.08 -0.36 -0.12 -0.05 0.17 -0.01 -0.05 0.14 -0.05 16 6 -0.01 -0.03 0.09 -0.09 0.00 -0.05 -0.01 0.04 -0.01 17 1 0.00 0.25 -0.15 0.12 0.28 0.07 0.03 0.04 0.05 18 1 0.01 -0.50 -0.03 0.18 0.24 0.01 0.04 0.10 0.00 19 1 0.05 0.16 -0.17 0.07 -0.49 0.08 -0.01 -0.01 0.04 20 8 0.01 -0.01 0.00 -0.02 0.00 0.02 0.02 0.00 -0.02 22 23 24 A A A Frequencies -- 1089.1687 1102.5562 1167.6560 Red. masses -- 1.3945 2.4500 2.1869 Frc consts -- 0.9746 1.7548 1.7567 IR Inten -- 3.8278 2.6055 1.2481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.15 0.02 -0.03 0.27 -0.09 -0.03 0.28 2 6 0.01 0.04 0.01 0.01 -0.06 0.01 0.04 -0.07 0.01 3 1 -0.01 -0.07 0.06 0.03 0.11 -0.07 0.00 0.12 -0.18 4 1 0.02 -0.08 0.09 -0.03 0.11 -0.04 -0.08 0.13 0.08 5 6 0.05 0.00 -0.02 0.05 0.07 -0.05 -0.13 0.15 -0.03 6 6 -0.04 -0.04 -0.04 0.16 0.01 -0.11 -0.01 -0.12 0.06 7 1 -0.26 -0.10 -0.04 0.22 0.02 -0.08 0.05 -0.03 -0.27 8 1 -0.33 -0.10 -0.05 0.01 -0.02 -0.12 -0.08 0.20 0.22 9 6 0.10 0.04 0.05 -0.14 0.12 0.14 0.04 0.12 -0.07 10 1 -0.13 -0.11 -0.03 -0.57 0.23 0.23 0.18 0.15 -0.07 11 1 0.42 0.02 -0.27 -0.15 0.27 0.02 0.00 0.03 0.06 12 6 -0.08 -0.02 -0.04 0.02 -0.13 -0.05 -0.05 -0.07 0.05 13 1 0.13 0.13 0.08 0.06 -0.04 0.02 0.26 -0.26 -0.08 14 1 0.27 -0.30 -0.07 0.14 -0.31 0.00 0.16 0.00 -0.14 15 1 -0.06 0.32 0.17 0.05 -0.09 0.06 -0.11 0.31 -0.02 16 6 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.08 -0.04 0.00 17 1 -0.01 0.11 -0.07 0.03 0.02 0.03 -0.06 -0.26 -0.04 18 1 0.02 -0.25 -0.01 0.06 0.01 0.00 -0.19 0.05 0.02 19 1 0.03 0.07 -0.09 0.02 -0.14 0.01 -0.09 0.28 0.03 20 8 -0.03 0.01 0.01 -0.06 0.01 0.03 0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 1192.1883 1228.4442 1297.3779 Red. masses -- 2.3487 2.4807 1.4077 Frc consts -- 1.9669 2.2056 1.3961 IR Inten -- 0.3084 19.6448 3.7064 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.03 0.31 0.19 -0.02 0.11 0.04 -0.02 0.14 2 6 -0.04 -0.08 -0.08 -0.07 -0.03 0.03 -0.02 -0.03 0.01 3 1 0.12 0.23 -0.07 0.09 0.03 0.24 0.06 0.04 0.09 4 1 -0.04 0.22 -0.31 0.04 0.01 -0.21 -0.03 0.02 0.01 5 6 0.13 0.12 0.21 0.22 0.06 -0.15 0.03 0.08 -0.11 6 6 -0.09 -0.04 -0.04 0.01 -0.03 0.09 0.00 -0.02 0.04 7 1 -0.28 -0.10 0.03 -0.03 0.00 -0.09 -0.40 -0.11 -0.09 8 1 -0.15 -0.03 -0.03 -0.40 -0.02 0.12 0.56 0.20 0.10 9 6 0.04 -0.02 0.01 -0.03 0.02 -0.13 -0.02 -0.02 0.06 10 1 0.06 -0.13 -0.06 0.15 0.24 0.00 0.31 -0.35 -0.16 11 1 0.09 0.00 -0.07 -0.04 -0.21 0.08 -0.10 0.11 0.02 12 6 -0.01 0.02 -0.02 0.02 -0.01 0.08 0.01 0.02 -0.07 13 1 -0.02 0.10 0.04 0.05 -0.26 -0.11 -0.10 0.18 0.05 14 1 0.02 -0.04 0.00 -0.06 0.25 -0.04 -0.02 -0.16 0.07 15 1 0.01 0.02 0.05 -0.06 0.04 -0.16 0.06 -0.09 0.09 16 6 -0.03 -0.04 -0.11 -0.06 -0.01 0.04 0.01 -0.02 0.03 17 1 0.14 -0.09 0.24 0.00 0.15 -0.02 -0.04 -0.02 -0.06 18 1 0.12 0.40 0.02 0.17 -0.27 -0.02 0.00 -0.11 0.00 19 1 -0.09 -0.25 0.22 0.12 -0.26 -0.11 0.04 0.01 -0.08 20 8 -0.01 0.00 0.00 -0.08 0.02 0.04 -0.02 0.00 0.02 28 29 30 A A A Frequencies -- 1316.9857 1382.5470 1386.2065 Red. masses -- 1.1890 1.3324 1.2301 Frc consts -- 1.2150 1.5005 1.3927 IR Inten -- 3.8903 2.5033 9.3823 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 -0.03 0.05 0.00 0.03 0.00 0.05 0.29 2 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.07 3 1 -0.01 -0.01 0.03 0.04 0.01 0.07 0.13 -0.11 0.25 4 1 0.03 -0.03 -0.05 -0.01 -0.02 0.01 -0.11 -0.09 0.26 5 6 0.04 -0.03 0.00 0.05 -0.01 -0.03 -0.01 0.01 0.01 6 6 -0.05 -0.01 0.03 -0.13 -0.03 -0.01 -0.06 -0.02 -0.01 7 1 0.53 0.15 0.06 0.48 0.13 -0.01 0.23 0.06 -0.02 8 1 -0.13 0.00 0.04 0.42 0.09 0.00 0.21 0.04 -0.01 9 6 0.06 0.02 0.00 0.00 0.03 0.02 0.00 0.02 0.01 10 1 0.26 -0.18 -0.14 -0.10 0.03 0.03 -0.06 0.04 0.03 11 1 -0.47 0.41 0.20 0.31 -0.15 -0.14 0.19 -0.08 -0.10 12 6 -0.05 -0.02 -0.05 -0.01 0.03 0.02 0.00 0.01 0.01 13 1 0.08 0.13 0.06 0.09 -0.13 -0.09 0.02 -0.08 -0.05 14 1 0.12 -0.18 -0.05 0.11 -0.07 0.00 0.01 -0.02 0.03 15 1 -0.02 0.08 0.11 0.00 -0.18 -0.04 0.01 -0.03 0.01 16 6 -0.02 0.01 0.00 -0.01 -0.07 0.01 0.00 0.09 -0.01 17 1 0.00 0.01 0.03 0.12 0.30 -0.08 -0.14 -0.39 0.15 18 1 0.06 -0.03 -0.01 0.05 0.28 0.09 0.03 -0.40 -0.13 19 1 0.03 -0.09 -0.01 -0.09 0.27 -0.11 0.13 -0.38 0.10 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1393.5735 1410.8836 1426.0102 Red. masses -- 1.3985 1.2424 1.2750 Frc consts -- 1.6002 1.4571 1.5276 IR Inten -- 2.2119 5.3121 6.9608 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 0.04 0.00 0.08 0.44 -0.05 -0.01 -0.07 2 6 0.01 0.01 -0.02 0.00 0.03 -0.11 0.01 -0.01 0.02 3 1 0.00 -0.05 0.02 0.19 -0.21 0.40 -0.02 0.02 -0.05 4 1 -0.01 -0.04 0.06 -0.16 -0.19 0.42 0.01 0.07 -0.06 5 6 -0.02 -0.02 0.03 0.00 -0.02 0.00 -0.01 0.01 0.00 6 6 0.07 -0.02 0.00 0.04 0.02 0.00 0.02 0.02 0.01 7 1 0.15 0.00 -0.01 -0.18 -0.05 0.07 -0.19 -0.02 -0.06 8 1 -0.43 -0.05 0.02 -0.16 0.00 0.02 0.00 -0.08 -0.04 9 6 -0.13 0.08 0.04 0.02 -0.03 -0.02 0.04 -0.04 -0.02 10 1 0.57 -0.29 -0.24 -0.04 0.06 0.04 -0.13 0.05 0.05 11 1 0.26 -0.18 -0.14 -0.20 0.12 0.08 -0.17 0.07 0.10 12 6 0.02 0.04 -0.02 -0.01 0.00 0.00 -0.07 0.12 0.02 13 1 -0.03 -0.11 -0.12 0.00 0.01 0.00 0.32 -0.35 -0.28 14 1 0.05 -0.19 0.10 0.05 -0.01 -0.03 0.34 -0.36 0.06 15 1 0.06 -0.26 -0.02 -0.03 -0.01 -0.05 0.02 -0.51 0.02 16 6 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.01 0.00 17 1 0.04 0.04 0.03 0.10 0.21 -0.04 -0.02 -0.06 0.01 18 1 -0.02 0.03 0.00 -0.02 0.19 0.06 -0.03 -0.06 -0.02 19 1 -0.05 0.05 0.05 -0.10 0.23 -0.01 0.01 -0.06 0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1474.2429 1484.4211 1488.9737 Red. masses -- 1.0513 1.0739 1.0489 Frc consts -- 1.3462 1.3942 1.3701 IR Inten -- 0.6381 1.4996 4.7112 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.02 0.11 -0.11 0.01 0.08 -0.32 -0.04 -0.25 2 6 0.02 0.01 0.01 0.01 0.01 0.00 0.03 -0.03 -0.01 3 1 -0.15 -0.24 -0.05 -0.10 -0.16 -0.04 0.22 0.09 0.24 4 1 0.10 -0.01 -0.14 0.07 -0.01 -0.11 -0.24 0.47 0.10 5 6 -0.01 0.01 -0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.03 -0.06 0.00 0.00 0.01 7 1 -0.02 -0.01 0.02 0.00 -0.14 0.56 0.01 0.01 -0.04 8 1 0.03 0.04 0.02 -0.11 0.51 0.24 -0.02 -0.05 -0.02 9 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 10 1 -0.07 -0.08 -0.04 -0.12 -0.09 -0.05 0.14 0.14 0.08 11 1 -0.01 -0.08 0.09 -0.01 -0.11 0.11 0.00 0.15 -0.15 12 6 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 13 1 0.11 0.08 0.06 -0.07 -0.06 -0.05 -0.07 -0.06 -0.05 14 1 0.01 0.10 -0.08 0.05 -0.07 0.03 -0.06 -0.06 0.08 15 1 0.01 -0.07 0.03 -0.02 0.00 -0.07 0.00 0.08 0.03 16 6 -0.03 0.00 -0.04 -0.01 0.00 0.02 -0.03 0.00 0.01 17 1 0.30 0.01 0.54 -0.14 -0.14 -0.09 -0.02 -0.14 0.13 18 1 0.36 -0.28 -0.09 0.16 0.12 0.04 0.38 0.07 0.03 19 1 -0.23 0.30 0.13 0.16 -0.04 -0.27 0.08 0.13 -0.30 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 -- 1495.1131 1503.9742 1506.5507 Red. masses -- 1.0687 1.0479 1.0502 Frc consts -- 1.4075 1.3965 1.4044 IR Inten -- 10.5405 6.5048 1.9065 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.04 -0.18 0.15 0.02 0.10 -0.02 0.04 0.22 2 6 -0.03 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.03 0.01 3 1 0.13 0.41 -0.07 -0.04 0.00 -0.06 -0.24 -0.27 -0.16 4 1 -0.06 -0.13 0.19 0.06 -0.18 0.02 0.20 -0.23 -0.19 5 6 -0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 6 6 0.01 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.00 -0.08 0.31 -0.02 0.01 -0.06 -0.01 0.01 -0.07 8 1 -0.05 0.29 0.13 -0.03 -0.06 -0.03 0.04 -0.05 -0.02 9 6 -0.01 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.04 0.01 10 1 0.16 0.23 0.14 0.03 0.05 0.01 0.23 0.32 0.20 11 1 0.02 0.20 -0.23 0.03 -0.03 -0.04 0.02 0.31 -0.31 12 6 -0.01 0.00 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.00 13 1 0.07 0.00 0.00 0.51 0.05 0.03 -0.22 -0.20 -0.15 14 1 0.02 0.01 -0.02 -0.28 0.22 0.00 -0.11 -0.22 0.22 15 1 0.01 -0.06 0.03 0.16 -0.15 0.52 -0.01 0.19 0.01 16 6 0.00 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.01 0.00 17 1 0.13 0.04 0.19 -0.10 -0.12 -0.05 0.00 -0.02 0.03 18 1 0.03 -0.16 -0.05 0.21 0.15 0.05 0.08 0.03 0.01 19 1 -0.12 0.09 0.15 0.13 0.03 -0.29 0.01 0.03 -0.06 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 -- 1516.9800 1523.9366 3044.7798 Red. masses -- 1.0689 1.0525 1.0606 Frc consts -- 1.4492 1.4401 5.7934 IR Inten -- 2.0102 16.3688 19.2177 Atom AN X Y Z X Y Z X Y Z 1 1 0.35 -0.01 -0.02 0.18 0.01 0.06 0.00 -0.05 0.00 2 6 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.05 0.24 -0.09 -0.05 0.05 -0.10 -0.03 0.02 0.02 4 1 0.00 -0.21 0.14 0.06 -0.18 0.01 0.04 0.02 0.02 5 6 -0.03 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.01 0.01 0.01 0.01 -0.02 -0.05 7 1 -0.01 0.03 -0.13 -0.04 0.02 -0.15 -0.16 0.59 0.10 8 1 0.00 -0.13 -0.06 0.02 -0.13 -0.06 0.05 -0.30 0.54 9 6 0.03 0.04 -0.01 -0.02 -0.01 0.02 0.02 0.03 0.01 10 1 -0.22 -0.20 -0.13 0.09 0.02 0.03 0.02 -0.09 0.17 11 1 -0.06 -0.18 0.26 0.02 0.07 -0.08 -0.26 -0.22 -0.26 12 6 0.02 0.02 -0.01 -0.01 -0.01 0.04 0.00 -0.01 0.00 13 1 -0.26 -0.21 -0.17 -0.07 0.22 0.18 0.00 0.03 -0.05 14 1 -0.11 -0.25 0.25 0.41 0.11 -0.32 0.03 0.03 0.05 15 1 -0.01 0.22 0.00 -0.11 -0.19 -0.43 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 1 0.03 -0.09 0.16 -0.10 -0.20 0.02 0.00 0.00 0.00 18 1 0.28 0.02 0.01 0.28 0.10 0.03 0.00 0.00 -0.01 19 1 0.02 0.13 -0.17 0.13 0.03 -0.29 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 -- 3045.9723 3050.7331 3054.6335 Red. masses -- 1.0370 1.0553 1.0421 Frc consts -- 5.6688 5.7867 5.7290 IR Inten -- 19.2600 26.1493 17.2789 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.00 0.01 0.31 -0.03 0.01 0.54 -0.05 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.04 3 1 -0.03 0.02 0.02 0.23 -0.12 -0.14 0.39 -0.19 -0.23 4 1 0.03 0.01 0.01 -0.22 -0.10 -0.10 -0.38 -0.16 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 7 1 -0.01 0.04 0.01 0.03 -0.11 -0.02 -0.04 0.13 0.02 8 1 0.00 -0.03 0.06 -0.03 0.16 -0.30 0.02 -0.12 0.23 9 6 0.00 0.00 0.00 0.02 0.05 -0.02 -0.01 -0.02 0.01 10 1 0.00 0.03 -0.04 0.05 -0.30 0.52 -0.02 0.15 -0.26 11 1 -0.02 -0.01 -0.02 -0.30 -0.25 -0.30 0.17 0.14 0.16 12 6 -0.02 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.38 0.55 0.00 -0.01 0.01 0.00 -0.03 0.04 14 1 -0.25 -0.24 -0.39 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 15 1 0.48 0.07 -0.14 0.11 0.02 -0.03 -0.03 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.03 0.02 0.02 18 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.05 19 1 0.02 0.01 0.01 0.00 0.00 0.00 0.04 0.02 0.02 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 -- 3069.9756 3080.7213 3093.9005 Red. masses -- 1.0332 1.0996 1.1029 Frc consts -- 5.7373 6.1490 6.2203 IR Inten -- 13.6924 10.6159 30.9271 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.02 -0.07 0.04 7 1 -0.01 0.03 0.01 -0.11 0.39 0.08 -0.17 0.60 0.13 8 1 0.00 0.00 0.01 -0.01 0.05 -0.11 -0.04 0.28 -0.56 9 6 0.00 0.00 0.00 -0.04 0.00 -0.07 0.01 -0.01 0.03 10 1 0.00 0.02 -0.04 0.03 -0.29 0.47 -0.02 0.18 -0.30 11 1 0.00 0.00 0.00 0.40 0.34 0.38 -0.09 -0.07 -0.08 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 13 1 0.00 -0.04 0.05 0.01 0.07 -0.10 -0.01 -0.08 0.12 14 1 0.00 0.00 0.01 -0.12 -0.12 -0.18 0.08 0.08 0.11 15 1 0.04 0.00 -0.01 0.00 0.00 0.01 -0.06 -0.01 0.01 16 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.40 -0.19 -0.22 0.01 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 -0.13 0.58 0.00 -0.01 0.03 0.00 0.00 -0.01 19 1 -0.52 -0.21 -0.27 -0.02 -0.01 -0.01 0.04 0.02 0.02 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 -- 3117.8512 3121.6372 3130.5661 Red. masses -- 1.1016 1.1016 1.1021 Frc consts -- 6.3092 6.3247 6.3639 IR Inten -- 37.8509 50.2771 21.1592 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.03 0.00 0.00 -0.08 0.01 0.02 0.72 -0.08 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.08 -0.03 3 1 -0.03 0.01 0.02 0.07 -0.03 -0.04 -0.51 0.23 0.31 4 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.17 0.05 0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.03 -0.07 0.00 -0.02 0.03 0.00 0.00 -0.01 9 6 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 10 1 -0.02 0.12 -0.20 0.01 -0.05 0.08 0.00 -0.02 0.03 11 1 -0.06 -0.06 -0.06 0.12 0.11 0.12 0.02 0.02 0.02 12 6 -0.03 -0.02 0.08 -0.08 -0.03 -0.03 -0.01 0.00 -0.01 13 1 0.01 0.40 -0.57 -0.02 -0.06 0.07 0.00 -0.02 0.03 14 1 -0.17 -0.17 -0.23 0.33 0.35 0.53 0.04 0.05 0.07 15 1 0.54 0.06 -0.14 0.60 0.07 -0.18 0.04 0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 0.04 -0.02 -0.02 0.02 -0.01 -0.01 18 1 0.00 -0.01 0.03 0.00 0.01 -0.05 0.00 0.01 -0.03 19 1 0.00 0.00 0.00 0.04 0.02 0.02 0.01 0.01 0.01 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 -- 3141.1276 3153.1354 3167.8506 Red. masses -- 1.1031 1.1039 1.1015 Frc consts -- 6.4127 6.4663 6.5129 IR Inten -- 14.6761 22.2415 7.5718 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.22 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 2 6 -0.09 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.38 -0.20 -0.24 -0.04 0.02 0.03 0.03 -0.02 -0.02 4 1 0.69 0.29 0.34 -0.09 -0.03 -0.04 0.03 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 14 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.04 -0.04 -0.06 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 16 6 0.01 0.00 0.01 0.06 0.00 0.07 -0.07 0.01 0.06 17 1 -0.05 0.02 0.03 -0.10 0.05 0.08 0.69 -0.34 -0.37 18 1 0.00 0.01 -0.06 0.01 0.16 -0.64 -0.01 0.11 -0.43 19 1 -0.08 -0.03 -0.04 -0.61 -0.26 -0.31 0.19 0.09 0.12 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 101.09664 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 465.109271042.069181083.52357 X 0.99970 0.01427 0.01980 Y -0.01229 0.99524 -0.09666 Z -0.02109 0.09639 0.99512 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18622 0.08312 0.07994 Rotational constants (GHZ): 3.88025 1.73188 1.66562 Zero-point vibrational energy 474845.2 (Joules/Mol) 113.49072 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 129.62 205.81 286.02 353.94 380.19 (Kelvin) 424.91 439.89 486.24 542.36 573.14 638.54 750.90 1014.08 1132.38 1254.38 1260.92 1309.28 1349.16 1377.69 1451.19 1512.23 1567.07 1586.33 1679.99 1715.29 1767.46 1866.64 1894.85 1989.17 1994.44 2005.04 2029.94 2051.71 2121.10 2135.75 2142.30 2151.13 2163.88 2167.59 2182.59 2192.60 4380.75 4382.47 4389.32 4394.93 4417.00 4432.47 4451.43 4485.89 4491.33 4504.18 4519.38 4536.65 4557.82 Zero-point correction= 0.180859 (Hartree/Particle) Thermal correction to Energy= 0.189678 Thermal correction to Enthalpy= 0.190622 Thermal correction to Gibbs Free Energy= 0.147774 Sum of electronic and zero-point Energies= -311.466971 Sum of electronic and thermal Energies= -311.458153 Sum of electronic and thermal Enthalpies= -311.457208 Sum of electronic and thermal Free Energies= -311.500056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.025 32.926 90.181 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 27.754 Vibrational 117.247 26.964 21.300 Vibration 1 0.602 1.956 3.658 Vibration 2 0.616 1.910 2.763 Vibration 3 0.637 1.842 2.144 Vibration 4 0.660 1.769 1.759 Vibration 5 0.671 1.738 1.634 Vibration 6 0.690 1.682 1.443 Vibration 7 0.696 1.663 1.385 Vibration 8 0.718 1.600 1.222 Vibration 9 0.748 1.519 1.051 Vibration 10 0.765 1.474 0.969 Vibration 11 0.803 1.375 0.815 Vibration 12 0.877 1.202 0.606 Q Log10(Q) Ln(Q) Total Bot 0.106874D-67 -67.971127 -156.509305 Total V=0 0.165215D+16 15.218050 35.040854 Vib (Bot) 0.515574D-81 -81.287709 -187.171867 Vib (Bot) 1 0.228224D+01 0.358361 0.825158 Vib (Bot) 2 0.142031D+01 0.152384 0.350878 Vib (Bot) 3 0.100350D+01 0.001517 0.003492 Vib (Bot) 4 0.794880D+00 -0.099699 -0.229564 Vib (Bot) 5 0.733500D+00 -0.134600 -0.309928 Vib (Bot) 6 0.645633D+00 -0.190015 -0.437525 Vib (Bot) 7 0.620006D+00 -0.207604 -0.478026 Vib (Bot) 8 0.550149D+00 -0.259520 -0.597567 Vib (Bot) 9 0.480655D+00 -0.318167 -0.732606 Vib (Bot) 10 0.447968D+00 -0.348753 -0.803033 Vib (Bot) 11 0.388331D+00 -0.410798 -0.945897 Vib (Bot) 12 0.308743D+00 -0.510403 -1.175247 Vib (V=0) 0.797018D+02 1.901468 4.378292 Vib (V=0) 1 0.283637D+01 0.452763 1.042525 Vib (V=0) 2 0.200575D+01 0.302277 0.696019 Vib (V=0) 3 0.162116D+01 0.209827 0.483144 Vib (V=0) 4 0.143906D+01 0.158079 0.363990 Vib (V=0) 5 0.138771D+01 0.142298 0.327652 Vib (V=0) 6 0.131660D+01 0.119455 0.275055 Vib (V=0) 7 0.129650D+01 0.112772 0.259666 Vib (V=0) 8 0.124341D+01 0.094616 0.217860 Vib (V=0) 9 0.119356D+01 0.076845 0.176943 Vib (V=0) 10 0.117132D+01 0.068677 0.158134 Vib (V=0) 11 0.113309D+01 0.054264 0.124947 Vib (V=0) 12 0.108764D+01 0.036486 0.084011 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.399540D+08 7.601560 17.503239 Rotational 0.259413D+06 5.413991 12.466176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000233 0.000000957 0.000000379 2 6 0.000005340 0.000005158 0.000004979 3 1 -0.000002343 0.000001690 -0.000000828 4 1 0.000002671 0.000000013 0.000001821 5 6 -0.000018775 -0.000028072 -0.000001623 6 6 0.000004776 0.000004228 0.000004664 7 1 -0.000001791 -0.000003007 0.000000488 8 1 0.000000952 -0.000000389 -0.000002558 9 6 0.000000885 -0.000000771 -0.000001579 10 1 0.000000657 -0.000002845 0.000004308 11 1 -0.000000855 -0.000001026 -0.000003521 12 6 0.000001582 0.000003773 0.000002469 13 1 -0.000001770 0.000000204 -0.000003324 14 1 -0.000000373 0.000003390 -0.000000869 15 1 -0.000002440 -0.000003602 0.000000987 16 6 0.000006450 0.000033367 0.000000033 17 1 -0.000006081 -0.000004710 0.000000389 18 1 -0.000001500 -0.000003555 -0.000001735 19 1 -0.000000149 -0.000003413 -0.000001647 20 8 0.000012998 -0.000001389 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033367 RMS 0.000006912 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021267 RMS 0.000003418 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 0.00255 0.00327 0.00392 0.00780 Eigenvalues --- 0.03259 0.03398 0.03760 0.03900 0.04230 Eigenvalues --- 0.04344 0.04459 0.04513 0.04583 0.04621 Eigenvalues --- 0.04689 0.05047 0.05757 0.07477 0.07735 Eigenvalues --- 0.10481 0.11622 0.11934 0.12128 0.12257 Eigenvalues --- 0.13189 0.13702 0.14198 0.14248 0.14505 Eigenvalues --- 0.15938 0.17663 0.18742 0.22353 0.24726 Eigenvalues --- 0.25831 0.27094 0.27467 0.29654 0.32961 Eigenvalues --- 0.33204 0.33373 0.33706 0.33741 0.33967 Eigenvalues --- 0.34047 0.34236 0.34350 0.34528 0.34656 Eigenvalues --- 0.34782 0.34983 0.36707 0.40914 Angle between quadratic step and forces= 71.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012219 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 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 R2 2.05976 0.00000 0.00000 0.00000 0.00000 2.05976 R3 2.05773 0.00000 0.00000 0.00000 0.00000 2.05773 R4 2.89289 0.00000 0.00000 0.00001 0.00001 2.89290 R5 2.92184 0.00000 0.00000 -0.00004 -0.00004 2.92180 R6 2.93246 0.00002 0.00000 0.00013 0.00013 2.93259 R7 2.59662 0.00001 0.00000 0.00001 0.00001 2.59663 R8 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R9 2.06479 0.00000 0.00000 0.00001 0.00001 2.06480 R10 2.88963 0.00000 0.00000 0.00001 0.00001 2.88964 R11 2.06367 0.00000 0.00000 0.00001 0.00001 2.06368 R12 2.06360 0.00000 0.00000 0.00001 0.00001 2.06361 R13 2.88161 0.00001 0.00000 0.00001 0.00001 2.88163 R14 2.06259 0.00000 0.00000 0.00001 0.00001 2.06260 R15 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R16 2.05967 0.00000 0.00000 0.00001 0.00001 2.05968 R17 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R18 2.05589 0.00000 0.00000 0.00000 0.00000 2.05589 R19 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 A1 1.88986 0.00000 0.00000 -0.00001 -0.00001 1.88986 A2 1.89265 0.00000 0.00000 0.00000 0.00000 1.89264 A3 1.92458 0.00000 0.00000 -0.00001 -0.00001 1.92457 A4 1.89785 0.00000 0.00000 0.00003 0.00003 1.89788 A5 1.94505 0.00000 0.00000 -0.00003 -0.00003 1.94502 A6 1.91283 0.00000 0.00000 0.00002 0.00002 1.91285 A7 1.97397 0.00001 0.00000 0.00004 0.00004 1.97401 A8 1.92106 0.00000 0.00000 -0.00005 -0.00005 1.92101 A9 1.93207 0.00000 0.00000 -0.00001 -0.00001 1.93206 A10 1.95876 0.00000 0.00000 -0.00003 -0.00003 1.95873 A11 1.89422 0.00000 0.00000 0.00007 0.00007 1.89429 A12 1.77348 0.00000 0.00000 -0.00003 -0.00003 1.77345 A13 1.84840 0.00000 0.00000 0.00002 0.00002 1.84842 A14 1.88293 0.00000 0.00000 0.00000 0.00000 1.88294 A15 2.06765 0.00000 0.00000 0.00002 0.00002 2.06767 A16 1.85439 0.00000 0.00000 -0.00001 -0.00001 1.85438 A17 1.88027 0.00000 0.00000 -0.00004 -0.00004 1.88023 A18 1.91822 0.00000 0.00000 0.00001 0.00001 1.91823 A19 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A20 1.86295 0.00000 0.00000 -0.00002 -0.00002 1.86293 A21 2.02872 0.00001 0.00000 0.00005 0.00005 2.02878 A22 1.84368 0.00000 0.00000 0.00001 0.00001 1.84369 A23 1.91037 0.00000 0.00000 0.00000 0.00000 1.91037 A24 1.89397 0.00000 0.00000 -0.00003 -0.00003 1.89394 A25 1.94092 0.00000 0.00000 0.00000 0.00000 1.94092 A26 1.95620 0.00000 0.00000 0.00004 0.00004 1.95624 A27 1.93087 0.00000 0.00000 -0.00005 -0.00005 1.93082 A28 1.88156 0.00000 0.00000 0.00001 0.00001 1.88157 A29 1.88199 0.00000 0.00000 0.00000 0.00000 1.88200 A30 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A31 1.90281 -0.00001 0.00000 -0.00009 -0.00009 1.90272 A32 1.92618 0.00000 0.00000 -0.00004 -0.00004 1.92614 A33 1.92088 0.00000 0.00000 -0.00002 -0.00002 1.92085 A34 1.90555 0.00000 0.00000 0.00002 0.00002 1.90557 A35 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A36 1.90646 0.00000 0.00000 0.00005 0.00005 1.90651 D1 0.95402 0.00000 0.00000 -0.00007 -0.00007 0.95395 D2 -3.12273 0.00000 0.00000 -0.00012 -0.00012 -3.12285 D3 -1.17601 0.00000 0.00000 -0.00018 -0.00018 -1.17619 D4 -1.14537 0.00000 0.00000 -0.00003 -0.00003 -1.14540 D5 1.06107 0.00000 0.00000 -0.00008 -0.00008 1.06098 D6 3.00780 0.00000 0.00000 -0.00015 -0.00015 3.00765 D7 3.03625 0.00000 0.00000 -0.00007 -0.00007 3.03619 D8 -1.04050 0.00000 0.00000 -0.00011 -0.00011 -1.04061 D9 0.90623 0.00000 0.00000 -0.00018 -0.00018 0.90605 D10 -1.39065 0.00000 0.00000 -0.00003 -0.00003 -1.39068 D11 2.91276 0.00000 0.00000 -0.00002 -0.00002 2.91274 D12 0.72086 0.00000 0.00000 -0.00005 -0.00005 0.72080 D13 2.70629 0.00000 0.00000 0.00003 0.00003 2.70632 D14 0.72652 0.00000 0.00000 0.00004 0.00004 0.72655 D15 -1.46539 0.00000 0.00000 0.00001 0.00001 -1.46538 D16 0.76043 0.00000 0.00000 0.00004 0.00004 0.76047 D17 -1.21935 0.00000 0.00000 0.00005 0.00005 -1.21930 D18 2.87194 0.00000 0.00000 0.00002 0.00002 2.87195 D19 -1.06673 0.00000 0.00000 -0.00010 -0.00010 -1.06684 D20 3.12363 0.00000 0.00000 -0.00005 -0.00005 3.12358 D21 1.01818 0.00000 0.00000 -0.00008 -0.00008 1.01810 D22 1.14823 0.00000 0.00000 -0.00011 -0.00011 1.14812 D23 -0.94459 0.00000 0.00000 -0.00006 -0.00006 -0.94465 D24 -3.05004 0.00000 0.00000 -0.00008 -0.00008 -3.05012 D25 -3.11468 0.00000 0.00000 -0.00006 -0.00006 -3.11474 D26 1.07568 0.00000 0.00000 -0.00001 -0.00001 1.07567 D27 -1.02977 0.00000 0.00000 -0.00003 -0.00003 -1.02980 D28 -1.04863 0.00000 0.00000 0.00003 0.00003 -1.04860 D29 -3.03816 0.00000 0.00000 0.00003 0.00003 -3.03813 D30 1.12976 0.00000 0.00000 0.00006 0.00006 1.12982 D31 1.04653 0.00000 0.00000 0.00004 0.00004 1.04656 D32 -0.94301 0.00000 0.00000 0.00004 0.00004 -0.94297 D33 -3.05827 0.00000 0.00000 0.00007 0.00007 -3.05820 D34 3.05984 0.00000 0.00000 0.00000 0.00000 3.05984 D35 1.07030 0.00000 0.00000 0.00001 0.00001 1.07031 D36 -1.04496 0.00000 0.00000 0.00003 0.00003 -1.04493 D37 0.85217 0.00000 0.00000 0.00032 0.00032 0.85249 D38 -1.25541 0.00000 0.00000 0.00028 0.00028 -1.25513 D39 2.94313 0.00000 0.00000 0.00029 0.00029 2.94342 D40 3.03272 0.00000 0.00000 0.00034 0.00034 3.03306 D41 0.92514 0.00000 0.00000 0.00031 0.00031 0.92544 D42 -1.15950 0.00000 0.00000 0.00031 0.00031 -1.15919 D43 -1.24651 0.00000 0.00000 0.00034 0.00034 -1.24617 D44 2.92910 0.00000 0.00000 0.00030 0.00030 2.92940 D45 0.84446 0.00000 0.00000 0.00031 0.00031 0.84476 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.662209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5308 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5462 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5518 -DE/DX = 0.0 ! ! R7 R(5,20) 1.3741 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5291 -DE/DX = 0.0 ! ! R11 R(9,10) 1.092 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0901 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0899 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0871 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0879 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0884 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.2812 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4407 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2704 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7386 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.4432 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5972 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1002 -DE/DX = 0.0 ! ! A8 A(2,5,16) 110.0685 -DE/DX = 0.0 ! ! A9 A(2,5,20) 110.6993 -DE/DX = 0.0 ! ! A10 A(6,5,16) 112.2286 -DE/DX = 0.0 ! ! A11 A(6,5,20) 108.5308 -DE/DX = 0.0 ! ! A12 A(16,5,20) 101.6129 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.9053 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.8842 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.4675 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.2489 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.7313 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9057 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.6989 -DE/DX = 0.0 ! ! A20 A(6,9,11) 106.7393 -DE/DX = 0.0 ! ! A21 A(6,9,12) 116.2373 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6349 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.4563 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.5166 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.2065 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0819 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.6307 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8057 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8303 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.086 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.0231 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.3618 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.0581 -DE/DX = 0.0 ! ! A34 A(17,16,18) 109.18 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.9607 -DE/DX = 0.0 ! ! A36 A(18,16,19) 109.2319 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.6612 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.9194 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -67.3801 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.6247 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 60.7947 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 172.334 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.9643 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -59.6163 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 51.923 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -79.6784 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 166.8888 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 41.302 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 155.0592 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 41.6263 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -83.9605 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 43.5694 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -69.8634 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 164.5498 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.1194 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 178.9707 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 58.3374 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 65.789 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -54.121 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -174.7543 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -178.4583 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 61.6318 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -59.0015 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) -60.0821 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -174.074 -DE/DX = 0.0 ! ! D30 D(5,6,9,12) 64.7303 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) 59.9616 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) -54.0303 -DE/DX = 0.0 ! ! D33 D(7,6,9,12) -175.2259 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 175.3158 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 61.3239 -DE/DX = 0.0 ! ! D36 D(8,6,9,12) -59.8717 -DE/DX = 0.0 ! ! D37 D(6,9,12,13) 48.8257 -DE/DX = 0.0 ! ! D38 D(6,9,12,14) -71.9299 -DE/DX = 0.0 ! ! D39 D(6,9,12,15) 168.6291 -DE/DX = 0.0 ! ! D40 D(10,9,12,13) 173.762 -DE/DX = 0.0 ! ! D41 D(10,9,12,14) 53.0064 -DE/DX = 0.0 ! ! D42 D(10,9,12,15) -66.4346 -DE/DX = 0.0 ! ! D43 D(11,9,12,13) -71.4195 -DE/DX = 0.0 ! ! D44 D(11,9,12,14) 167.8249 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 7 hours 56 minutes 21.8 seconds. File lengths (MBytes): RWF= 855 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 29 17:56:24 2018.