Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104461/Gau-35109.inp" -scrdir="/scratch/9104461/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35114. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r02.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 3.09026 0.48869 0.73781 6 2.1256 0.23229 1.18889 1 2.18755 -0.78119 1.5957 1 1.93588 0.92908 2.01299 6 1.00299 0.33992 0.1565 6 -0.3378 -0.12057 0.75298 1 -0.1873 -1.13681 1.1331 1 -0.56561 0.51776 1.61649 6 -1.5595 -0.11866 -0.17218 1 -1.26373 -0.48076 -1.168 6 -2.67544 -1.01343 0.37155 1 -2.35326 -2.06085 0.4071 1 -3.56472 -0.96153 -0.27022 1 -2.9656 -0.69987 1.38154 6 0.98073 1.70829 -0.51845 1 1.97293 1.94927 -0.91545 1 0.69958 2.47361 0.21186 1 0.25059 1.74529 -1.32938 8 1.34768 -0.57802 -0.98758 8 1.4492 -1.84602 -0.63519 8 -2.00633 1.246 -0.28036 1 -2.78044 1.27469 -0.86428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0938 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5289 estimate D2E/DX2 ! ! R5 R(5,6) 1.538 estimate D2E/DX2 ! ! R6 R(5,15) 1.5259 estimate D2E/DX2 ! ! R7 R(5,19) 1.5068 estimate D2E/DX2 ! ! R8 R(6,7) 1.0954 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5325 estimate D2E/DX2 ! ! R11 R(9,10) 1.1001 estimate D2E/DX2 ! ! R12 R(9,11) 1.5302 estimate D2E/DX2 ! ! R13 R(9,21) 1.44 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0979 estimate D2E/DX2 ! ! R16 R(11,14) 1.0966 estimate D2E/DX2 ! ! R17 R(15,16) 1.0955 estimate D2E/DX2 ! ! R18 R(15,17) 1.0946 estimate D2E/DX2 ! ! R19 R(15,18) 1.0918 estimate D2E/DX2 ! ! R20 R(19,20) 1.32 estimate D2E/DX2 ! ! R21 R(21,22) 0.9701 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6735 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2616 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6153 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6193 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9732 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6297 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9246 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.8702 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.5688 estimate D2E/DX2 ! ! A10 A(6,5,15) 115.2964 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.1491 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.3447 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.0122 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.1728 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.4177 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.1583 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6737 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.9824 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.3732 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.4778 estimate D2E/DX2 ! ! A21 A(6,9,21) 107.0916 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.9805 estimate D2E/DX2 ! ! A23 A(10,9,21) 109.1077 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.7653 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.8441 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.8151 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.6721 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.5856 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7255 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.0908 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.1409 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.6107 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.6336 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7002 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2118 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.4628 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5857 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7145 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 175.7127 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -54.0148 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 57.6226 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 55.0121 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -174.7154 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -63.078 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -64.9714 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 65.301 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 176.9384 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -55.571 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 59.5888 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -177.977 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.9804 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -68.8597 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 53.5744 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 62.1662 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 177.3261 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -60.2398 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 52.2771 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -67.2741 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 173.7781 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -179.745 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 60.7038 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -58.244 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -62.6082 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 177.8406 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 58.8928 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 60.884 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -58.9846 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 178.871 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 40.1979 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 160.785 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -77.9107 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -81.3515 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 39.2356 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 160.5399 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 162.7297 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -76.6832 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 44.6211 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -63.7007 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 176.9187 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 57.0174 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 57.1164 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -62.2641 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 177.8345 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 177.1581 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 57.7776 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -62.1238 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 179.884 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 61.6026 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -58.3631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.090256 0.488690 0.737809 2 6 0 2.125602 0.232288 1.188886 3 1 0 2.187546 -0.781192 1.595701 4 1 0 1.935877 0.929079 2.012992 5 6 0 1.002994 0.339917 0.156504 6 6 0 -0.337796 -0.120570 0.752978 7 1 0 -0.187302 -1.136812 1.133099 8 1 0 -0.565607 0.517758 1.616494 9 6 0 -1.559502 -0.118661 -0.172180 10 1 0 -1.263726 -0.480759 -1.167999 11 6 0 -2.675440 -1.013433 0.371545 12 1 0 -2.353256 -2.060847 0.407102 13 1 0 -3.564717 -0.961534 -0.270216 14 1 0 -2.965604 -0.699872 1.381538 15 6 0 0.980729 1.708286 -0.518445 16 1 0 1.972934 1.949266 -0.915445 17 1 0 0.699580 2.473612 0.211863 18 1 0 0.250587 1.745288 -1.329376 19 8 0 1.347677 -0.578020 -0.987575 20 8 0 1.449197 -1.846024 -0.635194 21 8 0 -2.006330 1.246003 -0.280358 22 1 0 -2.780438 1.274688 -0.864282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095340 0.000000 3 H 1.778613 1.093836 0.000000 4 H 1.775563 1.095748 1.778341 0.000000 5 C 2.171799 1.528936 2.175164 2.159613 0.000000 6 C 3.481805 2.526431 2.742983 2.803389 1.538034 7 H 3.679796 2.688321 2.445479 3.090308 2.133371 8 H 3.760089 2.739881 3.044266 2.565895 2.150281 9 C 4.776736 3.944066 4.195798 4.253282 2.623874 10 H 4.850680 4.189378 4.431656 4.726924 2.750607 11 C 5.969403 5.026915 5.020072 5.266113 3.925389 12 H 6.020077 5.092133 4.865097 5.469479 4.134112 13 H 6.885342 5.994491 6.050016 6.248519 4.768632 14 H 6.204878 5.179422 5.158239 5.203531 4.281546 15 C 2.741476 2.530669 3.481885 2.815607 1.525938 16 H 2.472840 2.720208 3.715819 3.101274 2.163299 17 H 3.151486 2.830485 3.837030 2.675458 2.155871 18 H 3.730417 3.485182 4.323307 3.831165 2.179225 19 O 2.674210 2.449234 2.723963 3.408919 1.506762 20 O 3.166876 2.846783 2.579907 3.866645 2.367324 21 O 5.252178 4.501017 5.021724 4.571749 3.172991 22 H 6.135922 5.419532 5.912616 5.535502 4.028667 6 7 8 9 10 6 C 0.000000 7 H 1.095394 0.000000 8 H 1.097734 1.764763 0.000000 9 C 1.532477 2.150190 2.142944 0.000000 10 H 2.162692 2.623766 3.039376 1.100115 0.000000 11 C 2.531260 2.604999 2.888917 1.530219 2.155661 12 H 2.818933 2.464197 3.362666 2.176626 2.482881 13 H 3.488146 3.661550 3.839615 2.177368 2.516291 14 H 2.763341 2.823402 2.701446 2.174619 3.073197 15 C 2.588385 3.490913 2.892486 3.148080 3.201783 16 H 3.522404 4.288010 3.860586 4.160153 4.055216 17 H 2.845828 3.830195 2.720120 3.459887 3.806166 18 H 2.857240 3.816023 3.294109 2.844263 2.697123 19 O 2.465685 2.676876 3.412120 3.054107 2.619435 20 O 2.845621 2.511567 3.836274 3.500062 3.083469 21 O 2.391508 3.314292 2.490797 1.440023 2.078719 22 H 3.244807 4.065614 3.410670 1.977653 2.339712 11 12 13 14 15 11 C 0.000000 12 H 1.096423 0.000000 13 H 1.097891 1.770561 0.000000 14 H 1.096632 1.782344 1.776428 0.000000 15 C 4.644072 5.116489 5.277370 4.998270 0.000000 16 H 5.660504 6.045333 6.289249 6.056667 1.095514 17 H 4.855486 5.469849 5.496986 4.987255 1.094586 18 H 4.366384 4.927679 4.796379 4.865362 1.091827 19 O 4.268754 4.223838 4.979287 4.922595 2.362611 20 O 4.326588 3.948567 5.104397 4.987117 3.586950 21 O 2.444941 3.395323 2.702201 2.732862 3.031982 22 H 2.602651 3.595093 2.443092 2.996144 3.801840 16 17 18 19 20 16 H 0.000000 17 H 1.779661 0.000000 18 H 1.783094 1.762801 0.000000 19 O 2.604481 3.342325 2.591948 0.000000 20 O 3.841493 4.465276 3.849166 1.319967 0.000000 21 O 4.090533 3.011852 2.538385 3.882857 4.650506 22 H 4.801273 3.834844 3.102401 4.526484 5.261287 21 22 21 O 0.000000 22 H 0.970069 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.090256 0.488690 0.737809 2 6 0 2.125602 0.232288 1.188886 3 1 0 2.187546 -0.781192 1.595701 4 1 0 1.935877 0.929079 2.012992 5 6 0 1.002994 0.339917 0.156504 6 6 0 -0.337796 -0.120570 0.752978 7 1 0 -0.187302 -1.136812 1.133099 8 1 0 -0.565607 0.517758 1.616494 9 6 0 -1.559502 -0.118661 -0.172180 10 1 0 -1.263726 -0.480759 -1.167999 11 6 0 -2.675440 -1.013433 0.371545 12 1 0 -2.353256 -2.060847 0.407102 13 1 0 -3.564717 -0.961534 -0.270216 14 1 0 -2.965604 -0.699872 1.381538 15 6 0 0.980729 1.708286 -0.518445 16 1 0 1.972934 1.949266 -0.915445 17 1 0 0.699580 2.473612 0.211863 18 1 0 0.250587 1.745288 -1.329376 19 8 0 1.347677 -0.578020 -0.987575 20 8 0 1.449197 -1.846024 -0.635194 21 8 0 -2.006330 1.246003 -0.280358 22 1 0 -2.780438 1.274688 -0.864282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2194184 1.1175902 0.9366313 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.4771475255 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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 = 504.4624279872 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049507325 A.U. after 20 cycles NFock= 20 Conv=0.41D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36219 -19.31761 -19.25865 -10.36491 -10.34772 Alpha occ. eigenvalues -- -10.29401 -10.28621 -10.28430 -10.28176 -1.28320 Alpha occ. eigenvalues -- -1.12646 -0.98556 -0.89356 -0.86037 -0.79776 Alpha occ. eigenvalues -- -0.79537 -0.70378 -0.66375 -0.61486 -0.59735 Alpha occ. eigenvalues -- -0.58426 -0.57091 -0.54263 -0.53231 -0.50719 Alpha occ. eigenvalues -- -0.49730 -0.48618 -0.47577 -0.47281 -0.46130 Alpha occ. eigenvalues -- -0.45712 -0.44355 -0.42736 -0.40766 -0.36723 Alpha occ. eigenvalues -- -0.36054 -0.35941 Alpha virt. eigenvalues -- 0.02800 0.03365 0.03716 0.04430 0.05069 Alpha virt. eigenvalues -- 0.05359 0.05605 0.06008 0.06975 0.07457 Alpha virt. eigenvalues -- 0.07661 0.08268 0.09192 0.09886 0.10422 Alpha virt. eigenvalues -- 0.11266 0.11529 0.11943 0.12415 0.12630 Alpha virt. eigenvalues -- 0.13130 0.13347 0.13850 0.14219 0.14303 Alpha virt. eigenvalues -- 0.14827 0.14963 0.15194 0.16038 0.17021 Alpha virt. eigenvalues -- 0.17186 0.17754 0.17955 0.18421 0.19609 Alpha virt. eigenvalues -- 0.19809 0.19995 0.20823 0.20991 0.21564 Alpha virt. eigenvalues -- 0.21970 0.22669 0.23115 0.23341 0.23938 Alpha virt. eigenvalues -- 0.24286 0.24770 0.25422 0.25784 0.25971 Alpha virt. eigenvalues -- 0.26969 0.27662 0.27997 0.28051 0.28607 Alpha virt. eigenvalues -- 0.29277 0.29588 0.30047 0.30214 0.30806 Alpha virt. eigenvalues -- 0.31755 0.32340 0.33194 0.33547 0.33841 Alpha virt. eigenvalues -- 0.34279 0.34533 0.34826 0.35379 0.35609 Alpha virt. eigenvalues -- 0.36467 0.36858 0.37181 0.37659 0.37943 Alpha virt. eigenvalues -- 0.38373 0.38580 0.38925 0.39192 0.39775 Alpha virt. eigenvalues -- 0.40373 0.40572 0.40833 0.41382 0.41915 Alpha virt. eigenvalues -- 0.42359 0.42763 0.42922 0.43346 0.44192 Alpha virt. eigenvalues -- 0.44392 0.44900 0.45519 0.45624 0.46389 Alpha virt. eigenvalues -- 0.46883 0.47337 0.47842 0.48169 0.48671 Alpha virt. eigenvalues -- 0.49527 0.49703 0.50064 0.50236 0.50624 Alpha virt. eigenvalues -- 0.50998 0.51509 0.52108 0.52840 0.52935 Alpha virt. eigenvalues -- 0.53830 0.54470 0.54886 0.55415 0.55910 Alpha virt. eigenvalues -- 0.56503 0.56660 0.56820 0.58210 0.58496 Alpha virt. eigenvalues -- 0.59679 0.59915 0.60294 0.61304 0.61464 Alpha virt. eigenvalues -- 0.62025 0.62772 0.63083 0.63664 0.64384 Alpha virt. eigenvalues -- 0.64966 0.65565 0.65954 0.66878 0.67955 Alpha virt. eigenvalues -- 0.69185 0.69398 0.70201 0.71447 0.71922 Alpha virt. eigenvalues -- 0.72781 0.73144 0.73474 0.74158 0.74649 Alpha virt. eigenvalues -- 0.75366 0.75672 0.76864 0.77306 0.77595 Alpha virt. eigenvalues -- 0.77845 0.79016 0.79988 0.80453 0.81144 Alpha virt. eigenvalues -- 0.81999 0.82125 0.82876 0.83233 0.83966 Alpha virt. eigenvalues -- 0.84484 0.84927 0.85439 0.85839 0.86816 Alpha virt. eigenvalues -- 0.87368 0.87694 0.88439 0.89121 0.89668 Alpha virt. eigenvalues -- 0.89836 0.90414 0.90900 0.91438 0.91519 Alpha virt. eigenvalues -- 0.92476 0.93509 0.93833 0.94389 0.94609 Alpha virt. eigenvalues -- 0.95475 0.95977 0.96323 0.97557 0.97914 Alpha virt. eigenvalues -- 0.98364 0.99532 0.99792 1.00078 1.00855 Alpha virt. eigenvalues -- 1.01206 1.01819 1.02378 1.03719 1.04604 Alpha virt. eigenvalues -- 1.04925 1.05479 1.06160 1.06730 1.06927 Alpha virt. eigenvalues -- 1.07761 1.08686 1.09415 1.09971 1.10709 Alpha virt. eigenvalues -- 1.10991 1.11554 1.11958 1.12672 1.13163 Alpha virt. eigenvalues -- 1.13959 1.14052 1.14494 1.16243 1.16832 Alpha virt. eigenvalues -- 1.17271 1.17882 1.18308 1.18946 1.19467 Alpha virt. eigenvalues -- 1.20031 1.20805 1.21930 1.22603 1.23576 Alpha virt. eigenvalues -- 1.23901 1.24483 1.25822 1.26867 1.27391 Alpha virt. eigenvalues -- 1.28892 1.29515 1.29985 1.30692 1.31173 Alpha virt. eigenvalues -- 1.31457 1.31903 1.32962 1.33977 1.34749 Alpha virt. eigenvalues -- 1.36259 1.36417 1.37238 1.37638 1.38674 Alpha virt. eigenvalues -- 1.39427 1.39762 1.40647 1.41541 1.43040 Alpha virt. eigenvalues -- 1.43727 1.44046 1.44465 1.44900 1.45870 Alpha virt. eigenvalues -- 1.46933 1.47315 1.47946 1.48491 1.49539 Alpha virt. eigenvalues -- 1.50063 1.51209 1.51971 1.52605 1.52832 Alpha virt. eigenvalues -- 1.53611 1.53939 1.54836 1.55583 1.56564 Alpha virt. eigenvalues -- 1.56832 1.57756 1.58566 1.58780 1.59194 Alpha virt. eigenvalues -- 1.59665 1.60595 1.61221 1.61525 1.62048 Alpha virt. eigenvalues -- 1.62845 1.63794 1.64813 1.64939 1.65228 Alpha virt. eigenvalues -- 1.66538 1.67423 1.67501 1.68413 1.69743 Alpha virt. eigenvalues -- 1.70533 1.71603 1.71749 1.72495 1.73165 Alpha virt. eigenvalues -- 1.73641 1.74008 1.75649 1.76439 1.77140 Alpha virt. eigenvalues -- 1.77541 1.77736 1.78688 1.78911 1.79671 Alpha virt. eigenvalues -- 1.80615 1.81048 1.81912 1.82943 1.83818 Alpha virt. eigenvalues -- 1.84334 1.84894 1.85747 1.86803 1.87839 Alpha virt. eigenvalues -- 1.88525 1.88783 1.91417 1.91958 1.92825 Alpha virt. eigenvalues -- 1.93216 1.93554 1.95654 1.95755 1.97163 Alpha virt. eigenvalues -- 1.97570 1.98620 1.99193 1.99962 2.00845 Alpha virt. eigenvalues -- 2.02178 2.03119 2.04043 2.04318 2.05793 Alpha virt. eigenvalues -- 2.07191 2.07435 2.07693 2.08853 2.10122 Alpha virt. eigenvalues -- 2.11155 2.11585 2.12750 2.13501 2.14408 Alpha virt. eigenvalues -- 2.15745 2.16027 2.17014 2.17834 2.19966 Alpha virt. eigenvalues -- 2.21008 2.21860 2.22403 2.23715 2.24244 Alpha virt. eigenvalues -- 2.25473 2.25902 2.26790 2.28570 2.30537 Alpha virt. eigenvalues -- 2.30656 2.31609 2.32817 2.33730 2.34351 Alpha virt. eigenvalues -- 2.35147 2.36007 2.37509 2.38807 2.39868 Alpha virt. eigenvalues -- 2.41644 2.42687 2.43455 2.47439 2.48365 Alpha virt. eigenvalues -- 2.48741 2.49360 2.51925 2.52317 2.55266 Alpha virt. eigenvalues -- 2.56185 2.57544 2.58648 2.60795 2.61755 Alpha virt. eigenvalues -- 2.64381 2.65000 2.68638 2.69289 2.70249 Alpha virt. eigenvalues -- 2.72051 2.73577 2.75941 2.76777 2.79119 Alpha virt. eigenvalues -- 2.80273 2.82820 2.85829 2.86589 2.89442 Alpha virt. eigenvalues -- 2.91036 2.95367 2.96248 2.97192 2.98440 Alpha virt. eigenvalues -- 3.01139 3.02124 3.04715 3.06275 3.07675 Alpha virt. eigenvalues -- 3.09220 3.14702 3.16855 3.18183 3.21424 Alpha virt. eigenvalues -- 3.22353 3.22954 3.25670 3.26762 3.29191 Alpha virt. eigenvalues -- 3.30954 3.32848 3.33942 3.35263 3.36485 Alpha virt. eigenvalues -- 3.36676 3.38325 3.40769 3.41484 3.42867 Alpha virt. eigenvalues -- 3.44072 3.45413 3.45916 3.46575 3.47883 Alpha virt. eigenvalues -- 3.49958 3.50236 3.51588 3.52583 3.53482 Alpha virt. eigenvalues -- 3.53798 3.55065 3.55971 3.58346 3.58439 Alpha virt. eigenvalues -- 3.59575 3.60376 3.61168 3.61410 3.61612 Alpha virt. eigenvalues -- 3.63221 3.64549 3.66184 3.67267 3.68065 Alpha virt. eigenvalues -- 3.69648 3.71027 3.73302 3.73589 3.74243 Alpha virt. eigenvalues -- 3.75609 3.76502 3.77691 3.78295 3.79281 Alpha virt. eigenvalues -- 3.80161 3.82074 3.82433 3.83917 3.85126 Alpha virt. eigenvalues -- 3.86139 3.87011 3.87690 3.89496 3.90768 Alpha virt. eigenvalues -- 3.92256 3.92575 3.94408 3.95481 3.95773 Alpha virt. eigenvalues -- 3.97185 3.98081 3.98324 4.00359 4.01391 Alpha virt. eigenvalues -- 4.02214 4.03554 4.04083 4.05066 4.07328 Alpha virt. eigenvalues -- 4.07839 4.09472 4.10211 4.11355 4.12581 Alpha virt. eigenvalues -- 4.13786 4.14931 4.16855 4.17765 4.18868 Alpha virt. eigenvalues -- 4.19612 4.20648 4.21773 4.23034 4.25348 Alpha virt. eigenvalues -- 4.26889 4.27548 4.29657 4.32016 4.32557 Alpha virt. eigenvalues -- 4.35013 4.36969 4.37292 4.39674 4.40552 Alpha virt. eigenvalues -- 4.41608 4.43062 4.43752 4.45997 4.46631 Alpha virt. eigenvalues -- 4.47443 4.50518 4.50976 4.52978 4.53492 Alpha virt. eigenvalues -- 4.55249 4.57141 4.58136 4.59124 4.60122 Alpha virt. eigenvalues -- 4.60660 4.62119 4.62972 4.64987 4.65651 Alpha virt. eigenvalues -- 4.67346 4.68125 4.69890 4.71544 4.73635 Alpha virt. eigenvalues -- 4.74696 4.75636 4.77145 4.78830 4.79884 Alpha virt. eigenvalues -- 4.80952 4.83289 4.84517 4.86446 4.86867 Alpha virt. eigenvalues -- 4.88345 4.89081 4.91507 4.91732 4.92867 Alpha virt. eigenvalues -- 4.94809 4.96413 4.97994 4.99791 5.01936 Alpha virt. eigenvalues -- 5.02491 5.03255 5.05984 5.07105 5.08373 Alpha virt. eigenvalues -- 5.09082 5.09527 5.10829 5.12611 5.13438 Alpha virt. eigenvalues -- 5.14989 5.16706 5.17542 5.19176 5.21255 Alpha virt. eigenvalues -- 5.22247 5.24156 5.24556 5.26676 5.26959 Alpha virt. eigenvalues -- 5.28066 5.30729 5.32064 5.34098 5.36566 Alpha virt. eigenvalues -- 5.38893 5.39270 5.41597 5.42410 5.44757 Alpha virt. eigenvalues -- 5.45914 5.47986 5.50430 5.52043 5.54736 Alpha virt. eigenvalues -- 5.55291 5.57421 5.58284 5.59467 5.63752 Alpha virt. eigenvalues -- 5.65109 5.67475 5.70673 5.74530 5.77777 Alpha virt. eigenvalues -- 5.81139 5.83947 5.85708 5.86772 5.89381 Alpha virt. eigenvalues -- 5.91032 5.91961 5.92975 5.97451 5.98083 Alpha virt. eigenvalues -- 5.98843 6.02760 6.03352 6.06263 6.07178 Alpha virt. eigenvalues -- 6.08559 6.11788 6.25514 6.29085 6.31211 Alpha virt. eigenvalues -- 6.37587 6.39717 6.42238 6.45072 6.51909 Alpha virt. eigenvalues -- 6.52095 6.56069 6.57331 6.58952 6.61230 Alpha virt. eigenvalues -- 6.64320 6.65272 6.66001 6.67466 6.68849 Alpha virt. eigenvalues -- 6.72835 6.74104 6.77634 6.81428 6.84028 Alpha virt. eigenvalues -- 6.86472 6.91027 6.96915 7.00511 7.03910 Alpha virt. eigenvalues -- 7.06581 7.15257 7.16178 7.17867 7.19739 Alpha virt. eigenvalues -- 7.22921 7.29338 7.33592 7.40911 7.46935 Alpha virt. eigenvalues -- 7.48990 7.66506 7.81555 7.90041 7.96927 Alpha virt. eigenvalues -- 8.29021 8.37069 13.54025 15.65673 16.01701 Alpha virt. eigenvalues -- 17.25761 17.52591 17.78859 18.16617 18.25241 Alpha virt. eigenvalues -- 19.50118 Beta occ. eigenvalues -- -19.35320 -19.30080 -19.25866 -10.36525 -10.34773 Beta occ. eigenvalues -- -10.29383 -10.28603 -10.28429 -10.28176 -1.25411 Beta occ. eigenvalues -- -1.12645 -0.96338 -0.88253 -0.85030 -0.79659 Beta occ. eigenvalues -- -0.79475 -0.70285 -0.65520 -0.61198 -0.58814 Beta occ. eigenvalues -- -0.56434 -0.56061 -0.53054 -0.51459 -0.49625 Beta occ. eigenvalues -- -0.49510 -0.48248 -0.47162 -0.46782 -0.45704 Beta occ. eigenvalues -- -0.45402 -0.43551 -0.42435 -0.40189 -0.36640 Beta occ. eigenvalues -- -0.34142 Beta virt. eigenvalues -- -0.02870 0.02805 0.03375 0.03717 0.04454 Beta virt. eigenvalues -- 0.05079 0.05362 0.05624 0.06006 0.06981 Beta virt. eigenvalues -- 0.07481 0.07692 0.08262 0.09207 0.09887 Beta virt. eigenvalues -- 0.10448 0.11278 0.11624 0.11972 0.12523 Beta virt. eigenvalues -- 0.12672 0.13181 0.13377 0.13901 0.14266 Beta virt. eigenvalues -- 0.14310 0.14846 0.14949 0.15224 0.16049 Beta virt. eigenvalues -- 0.17053 0.17237 0.17858 0.18165 0.18579 Beta virt. eigenvalues -- 0.19626 0.19868 0.20077 0.20849 0.21162 Beta virt. eigenvalues -- 0.21650 0.22397 0.22862 0.23287 0.23454 Beta virt. eigenvalues -- 0.23956 0.24314 0.24794 0.25461 0.25849 Beta virt. eigenvalues -- 0.26063 0.27098 0.27707 0.28097 0.28300 Beta virt. eigenvalues -- 0.28673 0.29357 0.29674 0.30233 0.30286 Beta virt. eigenvalues -- 0.30927 0.31803 0.32453 0.33245 0.33585 Beta virt. eigenvalues -- 0.33862 0.34288 0.34541 0.34845 0.35381 Beta virt. eigenvalues -- 0.35650 0.36464 0.36857 0.37184 0.37688 Beta virt. eigenvalues -- 0.37964 0.38403 0.38589 0.38941 0.39199 Beta virt. eigenvalues -- 0.39788 0.40412 0.40614 0.40859 0.41400 Beta virt. eigenvalues -- 0.41938 0.42359 0.42794 0.42959 0.43380 Beta virt. eigenvalues -- 0.44206 0.44426 0.44922 0.45541 0.45682 Beta virt. eigenvalues -- 0.46399 0.46888 0.47364 0.47895 0.48177 Beta virt. eigenvalues -- 0.48742 0.49540 0.49718 0.50075 0.50254 Beta virt. eigenvalues -- 0.50645 0.51040 0.51506 0.52152 0.52839 Beta virt. eigenvalues -- 0.52962 0.53854 0.54491 0.54929 0.55453 Beta virt. eigenvalues -- 0.55921 0.56561 0.56696 0.56832 0.58225 Beta virt. eigenvalues -- 0.58509 0.59704 0.59943 0.60301 0.61338 Beta virt. eigenvalues -- 0.61494 0.62092 0.62812 0.63125 0.63678 Beta virt. eigenvalues -- 0.64436 0.64987 0.65593 0.66002 0.66930 Beta virt. eigenvalues -- 0.68004 0.69185 0.69474 0.70251 0.71494 Beta virt. eigenvalues -- 0.72015 0.72803 0.73211 0.73492 0.74467 Beta virt. eigenvalues -- 0.74815 0.75430 0.75698 0.76939 0.77348 Beta virt. eigenvalues -- 0.77641 0.77892 0.79131 0.80030 0.80645 Beta virt. eigenvalues -- 0.81198 0.82072 0.82192 0.82914 0.83311 Beta virt. eigenvalues -- 0.83990 0.84512 0.85043 0.85560 0.85895 Beta virt. eigenvalues -- 0.86912 0.87411 0.87776 0.88556 0.89148 Beta virt. eigenvalues -- 0.89692 0.89957 0.90447 0.90961 0.91483 Beta virt. eigenvalues -- 0.91649 0.92538 0.93530 0.93870 0.94438 Beta virt. eigenvalues -- 0.94689 0.95499 0.96075 0.96445 0.97610 Beta virt. eigenvalues -- 0.98001 0.98433 0.99578 0.99883 1.00164 Beta virt. eigenvalues -- 1.00904 1.01271 1.01863 1.02397 1.03787 Beta virt. eigenvalues -- 1.04688 1.05000 1.05497 1.06235 1.06788 Beta virt. eigenvalues -- 1.06955 1.07812 1.08707 1.09480 1.10035 Beta virt. eigenvalues -- 1.10749 1.11023 1.11574 1.11970 1.12701 Beta virt. eigenvalues -- 1.13227 1.13993 1.14127 1.14527 1.16275 Beta virt. eigenvalues -- 1.16937 1.17289 1.17996 1.18333 1.19006 Beta virt. eigenvalues -- 1.19504 1.20105 1.20882 1.21989 1.22629 Beta virt. eigenvalues -- 1.23603 1.24002 1.24550 1.25859 1.26947 Beta virt. eigenvalues -- 1.27434 1.28934 1.29521 1.30021 1.30730 Beta virt. eigenvalues -- 1.31202 1.31471 1.31960 1.33018 1.34108 Beta virt. eigenvalues -- 1.34788 1.36265 1.36569 1.37259 1.37685 Beta virt. eigenvalues -- 1.38702 1.39487 1.39804 1.40687 1.41602 Beta virt. eigenvalues -- 1.43081 1.43752 1.44078 1.44493 1.44990 Beta virt. eigenvalues -- 1.46160 1.47061 1.47514 1.48067 1.48555 Beta virt. eigenvalues -- 1.49690 1.50114 1.51450 1.52059 1.52673 Beta virt. eigenvalues -- 1.52947 1.53635 1.54014 1.54875 1.55707 Beta virt. eigenvalues -- 1.56604 1.56850 1.57790 1.58587 1.58831 Beta virt. eigenvalues -- 1.59203 1.59728 1.60684 1.61282 1.61598 Beta virt. eigenvalues -- 1.62069 1.62894 1.63832 1.64922 1.65032 Beta virt. eigenvalues -- 1.65292 1.66571 1.67487 1.67534 1.68460 Beta virt. eigenvalues -- 1.69807 1.70588 1.71694 1.71780 1.72548 Beta virt. eigenvalues -- 1.73238 1.73718 1.74056 1.75806 1.76561 Beta virt. eigenvalues -- 1.77192 1.77649 1.77887 1.78761 1.78977 Beta virt. eigenvalues -- 1.79736 1.80691 1.81078 1.81932 1.83021 Beta virt. eigenvalues -- 1.83887 1.84389 1.84970 1.85799 1.86861 Beta virt. eigenvalues -- 1.87893 1.88631 1.88850 1.91526 1.92073 Beta virt. eigenvalues -- 1.92962 1.93320 1.93675 1.95809 1.95945 Beta virt. eigenvalues -- 1.97267 1.97668 1.98752 1.99291 2.00096 Beta virt. eigenvalues -- 2.00978 2.02372 2.03169 2.04149 2.04514 Beta virt. eigenvalues -- 2.05970 2.07403 2.07586 2.07777 2.09016 Beta virt. eigenvalues -- 2.10204 2.11277 2.11808 2.13085 2.13559 Beta virt. eigenvalues -- 2.14669 2.15949 2.16159 2.17542 2.18028 Beta virt. eigenvalues -- 2.20159 2.21457 2.22195 2.22758 2.23858 Beta virt. eigenvalues -- 2.24831 2.25566 2.26753 2.27143 2.28962 Beta virt. eigenvalues -- 2.30692 2.30961 2.31807 2.33107 2.34086 Beta virt. eigenvalues -- 2.34638 2.35397 2.36366 2.37736 2.39162 Beta virt. eigenvalues -- 2.40037 2.42032 2.43167 2.43740 2.47557 Beta virt. eigenvalues -- 2.48724 2.48935 2.49470 2.52162 2.52644 Beta virt. eigenvalues -- 2.55544 2.56431 2.57756 2.58931 2.60880 Beta virt. eigenvalues -- 2.62194 2.64710 2.65624 2.68952 2.69826 Beta virt. eigenvalues -- 2.70648 2.72338 2.73723 2.76287 2.76971 Beta virt. eigenvalues -- 2.79374 2.80455 2.82893 2.85948 2.86735 Beta virt. eigenvalues -- 2.89545 2.91203 2.95579 2.96486 2.97374 Beta virt. eigenvalues -- 2.98571 3.01445 3.02244 3.05043 3.06378 Beta virt. eigenvalues -- 3.08015 3.09498 3.14860 3.16926 3.18668 Beta virt. eigenvalues -- 3.21512 3.22637 3.23172 3.25884 3.26812 Beta virt. eigenvalues -- 3.29983 3.31120 3.32939 3.34027 3.35410 Beta virt. eigenvalues -- 3.36602 3.37110 3.38669 3.40880 3.41576 Beta virt. eigenvalues -- 3.42985 3.44280 3.45528 3.45969 3.46629 Beta virt. eigenvalues -- 3.47955 3.50016 3.50295 3.51675 3.52716 Beta virt. eigenvalues -- 3.53571 3.53842 3.55106 3.56051 3.58404 Beta virt. eigenvalues -- 3.58474 3.59636 3.60439 3.61257 3.61471 Beta virt. eigenvalues -- 3.61654 3.63301 3.64640 3.66227 3.67286 Beta virt. eigenvalues -- 3.68150 3.69696 3.71119 3.73394 3.73636 Beta virt. eigenvalues -- 3.74293 3.75701 3.76546 3.77791 3.78368 Beta virt. eigenvalues -- 3.79330 3.80177 3.82127 3.82470 3.83950 Beta virt. eigenvalues -- 3.85164 3.86177 3.87065 3.87737 3.89533 Beta virt. eigenvalues -- 3.90802 3.92396 3.92634 3.94501 3.95523 Beta virt. eigenvalues -- 3.95816 3.97306 3.98122 3.98414 4.00442 Beta virt. eigenvalues -- 4.01417 4.02247 4.03608 4.04098 4.05090 Beta virt. eigenvalues -- 4.07383 4.07936 4.09497 4.10267 4.11401 Beta virt. eigenvalues -- 4.12679 4.13818 4.14961 4.16911 4.17823 Beta virt. eigenvalues -- 4.19168 4.19697 4.20690 4.21862 4.23084 Beta virt. eigenvalues -- 4.25450 4.26936 4.27832 4.29692 4.32064 Beta virt. eigenvalues -- 4.32666 4.35032 4.37012 4.37388 4.39747 Beta virt. eigenvalues -- 4.40625 4.41706 4.43283 4.43783 4.46218 Beta virt. eigenvalues -- 4.46845 4.47615 4.50630 4.51591 4.53076 Beta virt. eigenvalues -- 4.53560 4.55963 4.57380 4.58378 4.59182 Beta virt. eigenvalues -- 4.60234 4.61116 4.62234 4.63096 4.65216 Beta virt. eigenvalues -- 4.65765 4.67620 4.68292 4.70010 4.72625 Beta virt. eigenvalues -- 4.73906 4.75089 4.75727 4.77236 4.78911 Beta virt. eigenvalues -- 4.80436 4.81317 4.83411 4.84570 4.86645 Beta virt. eigenvalues -- 4.87280 4.88684 4.89381 4.91715 4.91980 Beta virt. eigenvalues -- 4.92892 4.94848 4.96582 4.98143 4.99894 Beta virt. eigenvalues -- 5.02041 5.02550 5.03319 5.06150 5.07127 Beta virt. eigenvalues -- 5.08402 5.09107 5.09582 5.10888 5.12737 Beta virt. eigenvalues -- 5.13664 5.15145 5.16743 5.17618 5.19249 Beta virt. eigenvalues -- 5.21296 5.22288 5.24208 5.24591 5.26834 Beta virt. eigenvalues -- 5.27065 5.28115 5.30786 5.32144 5.34143 Beta virt. eigenvalues -- 5.36601 5.38943 5.39313 5.41663 5.42444 Beta virt. eigenvalues -- 5.44784 5.45936 5.48017 5.50451 5.52095 Beta virt. eigenvalues -- 5.54776 5.55378 5.57462 5.58307 5.59605 Beta virt. eigenvalues -- 5.63853 5.65155 5.67524 5.70724 5.75000 Beta virt. eigenvalues -- 5.78137 5.81342 5.84222 5.85954 5.86817 Beta virt. eigenvalues -- 5.89429 5.91077 5.91998 5.93206 5.97539 Beta virt. eigenvalues -- 5.98276 5.99050 6.03175 6.03442 6.07070 Beta virt. eigenvalues -- 6.08503 6.09879 6.12008 6.26609 6.31732 Beta virt. eigenvalues -- 6.34823 6.38512 6.41196 6.43548 6.45179 Beta virt. eigenvalues -- 6.52079 6.54022 6.56460 6.57674 6.60795 Beta virt. eigenvalues -- 6.62426 6.64976 6.65519 6.67077 6.68260 Beta virt. eigenvalues -- 6.70290 6.73743 6.75799 6.77973 6.81629 Beta virt. eigenvalues -- 6.89582 6.91082 6.92499 6.97115 7.03902 Beta virt. eigenvalues -- 7.05516 7.08197 7.15317 7.17454 7.19780 Beta virt. eigenvalues -- 7.22242 7.24053 7.29406 7.36452 7.42395 Beta virt. eigenvalues -- 7.47339 7.51926 7.66542 7.82716 7.90077 Beta virt. eigenvalues -- 7.98197 8.29059 8.38026 13.56786 15.66961 Beta virt. eigenvalues -- 16.01794 17.25765 17.52598 17.78887 18.16632 Beta virt. eigenvalues -- 18.25246 19.50148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.424698 0.422579 -0.011990 -0.007868 -0.050392 0.014035 2 C 0.422579 7.008693 0.471358 0.448129 -0.608944 0.113603 3 H -0.011990 0.471358 0.372457 0.011608 -0.063225 -0.031350 4 H -0.007868 0.448129 0.011608 0.373113 -0.013769 -0.025187 5 C -0.050392 -0.608944 -0.063225 -0.013769 6.968645 -0.640177 6 C 0.014035 0.113603 -0.031350 -0.025187 -0.640177 6.833755 7 H -0.004636 -0.101550 -0.024468 -0.001315 -0.077335 0.430286 8 H -0.003676 -0.039534 0.002745 -0.017636 -0.099381 0.210146 9 C -0.000144 -0.031494 -0.000043 0.006561 0.247474 -0.226661 10 H -0.000823 0.004889 0.001943 0.001014 0.018746 -0.103927 11 C 0.000564 -0.009036 -0.000971 -0.000076 -0.110609 0.088662 12 H 0.000083 0.000325 0.000224 -0.000042 -0.002461 -0.001476 13 H 0.000032 0.000412 -0.000141 0.000075 -0.010210 0.007266 14 H 0.000119 -0.000289 -0.000132 0.000067 -0.007359 -0.008778 15 C -0.025470 -0.126675 0.007615 -0.020614 -0.838861 -0.069212 16 H -0.007795 -0.041470 -0.001734 -0.006347 -0.130271 0.016267 17 H 0.002334 -0.021871 -0.003120 -0.003304 -0.065558 0.017587 18 H -0.003222 0.018781 0.001917 0.001808 -0.086067 -0.059228 19 O -0.016515 0.014578 0.004093 -0.006337 -0.390794 0.119828 20 O 0.007446 0.017751 0.005402 -0.004246 -0.078332 -0.042576 21 O -0.000148 0.008777 0.000599 -0.000232 -0.034051 0.028783 22 H -0.000024 -0.002195 -0.000190 0.000051 0.021459 -0.023612 7 8 9 10 11 12 1 H -0.004636 -0.003676 -0.000144 -0.000823 0.000564 0.000083 2 C -0.101550 -0.039534 -0.031494 0.004889 -0.009036 0.000325 3 H -0.024468 0.002745 -0.000043 0.001943 -0.000971 0.000224 4 H -0.001315 -0.017636 0.006561 0.001014 -0.000076 -0.000042 5 C -0.077335 -0.099381 0.247474 0.018746 -0.110609 -0.002461 6 C 0.430286 0.210146 -0.226661 -0.103927 0.088662 -0.001476 7 H 0.565413 -0.070416 -0.051796 -0.019460 -0.002396 -0.005704 8 H -0.070416 0.587244 -0.044918 0.019757 -0.037688 -0.000210 9 C -0.051796 -0.044918 5.553886 0.451092 -0.271978 -0.016570 10 H -0.019460 0.019757 0.451092 0.512384 -0.100696 -0.008399 11 C -0.002396 -0.037688 -0.271978 -0.100696 6.375470 0.424820 12 H -0.005704 -0.000210 -0.016570 -0.008399 0.424820 0.338642 13 H 0.006190 -0.006110 -0.033395 -0.007291 0.409364 0.001299 14 H -0.010312 -0.002418 -0.022682 -0.009094 0.416383 0.009954 15 C 0.023297 0.064581 -0.083797 -0.005721 0.002834 0.000480 16 H 0.001021 0.006998 -0.003119 -0.001233 0.001394 0.000088 17 H 0.008723 -0.001972 -0.008331 -0.002353 0.000653 -0.000194 18 H -0.002519 0.008146 0.003848 0.005166 -0.002647 0.000083 19 O 0.008016 0.004878 0.034875 0.004345 0.008065 -0.000025 20 O -0.018642 0.018283 -0.017639 0.013380 0.004489 0.002682 21 O 0.015197 -0.019762 -0.091741 -0.044722 0.026415 0.003718 22 H -0.001669 -0.005388 0.015209 0.022481 0.010223 -0.002841 13 14 15 16 17 18 1 H 0.000032 0.000119 -0.025470 -0.007795 0.002334 -0.003222 2 C 0.000412 -0.000289 -0.126675 -0.041470 -0.021871 0.018781 3 H -0.000141 -0.000132 0.007615 -0.001734 -0.003120 0.001917 4 H 0.000075 0.000067 -0.020614 -0.006347 -0.003304 0.001808 5 C -0.010210 -0.007359 -0.838861 -0.130271 -0.065558 -0.086067 6 C 0.007266 -0.008778 -0.069212 0.016267 0.017587 -0.059228 7 H 0.006190 -0.010312 0.023297 0.001021 0.008723 -0.002519 8 H -0.006110 -0.002418 0.064581 0.006998 -0.001972 0.008146 9 C -0.033395 -0.022682 -0.083797 -0.003119 -0.008331 0.003848 10 H -0.007291 -0.009094 -0.005721 -0.001233 -0.002353 0.005166 11 C 0.409364 0.416383 0.002834 0.001394 0.000653 -0.002647 12 H 0.001299 0.009954 0.000480 0.000088 -0.000194 0.000083 13 H 0.361484 -0.014197 0.000898 0.000030 0.000208 -0.000112 14 H -0.014197 0.389118 0.000780 0.000025 -0.000185 -0.000040 15 C 0.000898 0.000780 7.014050 0.516160 0.398500 0.395328 16 H 0.000030 0.000025 0.516160 0.394240 0.005412 0.009798 17 H 0.000208 -0.000185 0.398500 0.005412 0.380373 -0.029373 18 H -0.000112 -0.000040 0.395328 0.009798 -0.029373 0.410220 19 O 0.000734 0.000076 0.064560 0.026824 -0.003462 0.037818 20 O -0.000073 0.000896 0.015781 -0.003051 0.001461 -0.003785 21 O 0.001013 -0.000150 -0.013383 0.000166 0.006621 0.000797 22 H -0.001344 0.008830 -0.005461 -0.000176 -0.000884 -0.001576 19 20 21 22 1 H -0.016515 0.007446 -0.000148 -0.000024 2 C 0.014578 0.017751 0.008777 -0.002195 3 H 0.004093 0.005402 0.000599 -0.000190 4 H -0.006337 -0.004246 -0.000232 0.000051 5 C -0.390794 -0.078332 -0.034051 0.021459 6 C 0.119828 -0.042576 0.028783 -0.023612 7 H 0.008016 -0.018642 0.015197 -0.001669 8 H 0.004878 0.018283 -0.019762 -0.005388 9 C 0.034875 -0.017639 -0.091741 0.015209 10 H 0.004345 0.013380 -0.044722 0.022481 11 C 0.008065 0.004489 0.026415 0.010223 12 H -0.000025 0.002682 0.003718 -0.002841 13 H 0.000734 -0.000073 0.001013 -0.001344 14 H 0.000076 0.000896 -0.000150 0.008830 15 C 0.064560 0.015781 -0.013383 -0.005461 16 H 0.026824 -0.003051 0.000166 -0.000176 17 H -0.003462 0.001461 0.006621 -0.000884 18 H 0.037818 -0.003785 0.000797 -0.001576 19 O 8.679877 -0.262577 0.001520 -0.001470 20 O -0.262577 8.775192 -0.000311 -0.000268 21 O 0.001520 -0.000311 8.559345 0.161329 22 H -0.001470 -0.000268 0.161329 0.747475 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006444 -0.001271 0.001644 -0.005463 -0.015740 0.003937 2 C -0.001271 0.003347 -0.006289 0.007379 0.010850 0.006922 3 H 0.001644 -0.006289 0.001008 -0.002350 -0.008779 0.005901 4 H -0.005463 0.007379 -0.002350 0.005340 0.019757 -0.007871 5 C -0.015740 0.010850 -0.008779 0.019757 -0.009119 0.021306 6 C 0.003937 0.006922 0.005901 -0.007871 0.021306 0.017815 7 H -0.000573 0.004326 -0.001846 0.001903 0.022721 -0.012978 8 H 0.002179 -0.003371 0.005074 -0.008648 -0.059600 0.003824 9 C -0.000973 0.002197 -0.001880 0.002900 0.018354 -0.009675 10 H -0.000052 0.001150 0.000098 0.000066 -0.000532 0.003466 11 C 0.000236 0.001088 0.000492 -0.000616 0.006216 -0.004416 12 H 0.000020 -0.000051 0.000063 -0.000070 -0.001167 0.000676 13 H 0.000021 0.000102 0.000048 -0.000050 0.000724 -0.001042 14 H -0.000005 0.000080 0.000019 0.000001 0.000570 0.000230 15 C 0.006684 -0.003846 0.004230 -0.009525 -0.034854 -0.001329 16 H 0.001170 0.000793 0.000683 -0.001490 -0.013851 0.002097 17 H 0.000478 -0.001133 0.000206 -0.001004 0.000452 -0.002650 18 H -0.000100 0.001592 0.000083 0.000130 0.009334 -0.002332 19 O 0.005845 -0.022300 0.002190 -0.002958 0.007445 -0.010670 20 O -0.004125 -0.002854 -0.004323 0.002699 0.023550 -0.010601 21 O 0.000003 0.000123 -0.000023 0.000013 0.000627 -0.001238 22 H -0.000023 -0.000054 -0.000060 0.000084 0.000073 -0.000212 7 8 9 10 11 12 1 H -0.000573 0.002179 -0.000973 -0.000052 0.000236 0.000020 2 C 0.004326 -0.003371 0.002197 0.001150 0.001088 -0.000051 3 H -0.001846 0.005074 -0.001880 0.000098 0.000492 0.000063 4 H 0.001903 -0.008648 0.002900 0.000066 -0.000616 -0.000070 5 C 0.022721 -0.059600 0.018354 -0.000532 0.006216 -0.001167 6 C -0.012978 0.003824 -0.009675 0.003466 -0.004416 0.000676 7 H 0.000917 -0.019198 0.012156 -0.001840 -0.002695 0.000440 8 H -0.019198 0.099373 -0.046703 0.004906 0.004052 0.000179 9 C 0.012156 -0.046703 0.038518 -0.011010 0.002511 -0.001381 10 H -0.001840 0.004906 -0.011010 0.002229 -0.000026 0.000395 11 C -0.002695 0.004052 0.002511 -0.000026 -0.005162 0.001038 12 H 0.000440 0.000179 -0.001381 0.000395 0.001038 -0.000138 13 H -0.000668 0.000831 0.001487 0.000326 -0.001008 0.000664 14 H -0.000195 0.000472 -0.000573 0.000231 -0.000750 -0.000309 15 C -0.004844 0.014774 -0.007238 0.000737 0.000284 0.000289 16 H -0.000490 0.002144 -0.001602 -0.000041 0.000208 0.000025 17 H -0.000640 0.002188 0.000775 -0.000044 -0.000111 0.000035 18 H 0.000119 -0.002664 0.001592 -0.000273 -0.000612 -0.000037 19 O 0.001737 -0.006568 0.015132 -0.008944 -0.001544 -0.000443 20 O -0.002819 0.006770 -0.011229 0.005370 -0.000310 0.000728 21 O -0.000047 0.000213 0.000107 -0.000577 -0.000136 0.000042 22 H 0.000399 -0.001350 0.001523 -0.000229 0.000018 -0.000103 13 14 15 16 17 18 1 H 0.000021 -0.000005 0.006684 0.001170 0.000478 -0.000100 2 C 0.000102 0.000080 -0.003846 0.000793 -0.001133 0.001592 3 H 0.000048 0.000019 0.004230 0.000683 0.000206 0.000083 4 H -0.000050 0.000001 -0.009525 -0.001490 -0.001004 0.000130 5 C 0.000724 0.000570 -0.034854 -0.013851 0.000452 0.009334 6 C -0.001042 0.000230 -0.001329 0.002097 -0.002650 -0.002332 7 H -0.000668 -0.000195 -0.004844 -0.000490 -0.000640 0.000119 8 H 0.000831 0.000472 0.014774 0.002144 0.002188 -0.002664 9 C 0.001487 -0.000573 -0.007238 -0.001602 0.000775 0.001592 10 H 0.000326 0.000231 0.000737 -0.000041 -0.000044 -0.000273 11 C -0.001008 -0.000750 0.000284 0.000208 -0.000111 -0.000612 12 H 0.000664 -0.000309 0.000289 0.000025 0.000035 -0.000037 13 H -0.001224 0.000004 -0.000028 0.000026 -0.000046 -0.000039 14 H 0.000004 0.000609 -0.000016 -0.000012 -0.000001 0.000006 15 C -0.000028 -0.000016 0.029606 0.007505 -0.000495 -0.005192 16 H 0.000026 -0.000012 0.007505 0.002635 0.001417 -0.002993 17 H -0.000046 -0.000001 -0.000495 0.001417 -0.003843 0.003079 18 H -0.000039 0.000006 -0.005192 -0.002993 0.003079 -0.001003 19 O -0.000308 -0.000104 0.012016 0.003170 0.001315 -0.000865 20 O 0.000203 -0.000077 -0.000086 -0.000062 -0.000046 -0.000345 21 O -0.000113 -0.000080 -0.000483 -0.000121 0.000093 0.000104 22 H 0.000123 -0.000016 -0.000390 -0.000087 0.000071 0.000157 19 20 21 22 1 H 0.005845 -0.004125 0.000003 -0.000023 2 C -0.022300 -0.002854 0.000123 -0.000054 3 H 0.002190 -0.004323 -0.000023 -0.000060 4 H -0.002958 0.002699 0.000013 0.000084 5 C 0.007445 0.023550 0.000627 0.000073 6 C -0.010670 -0.010601 -0.001238 -0.000212 7 H 0.001737 -0.002819 -0.000047 0.000399 8 H -0.006568 0.006770 0.000213 -0.001350 9 C 0.015132 -0.011229 0.000107 0.001523 10 H -0.008944 0.005370 -0.000577 -0.000229 11 C -0.001544 -0.000310 -0.000136 0.000018 12 H -0.000443 0.000728 0.000042 -0.000103 13 H -0.000308 0.000203 -0.000113 0.000123 14 H -0.000104 -0.000077 -0.000080 -0.000016 15 C 0.012016 -0.000086 -0.000483 -0.000390 16 H 0.003170 -0.000062 -0.000121 -0.000087 17 H 0.001315 -0.000046 0.000093 0.000071 18 H -0.000865 -0.000345 0.000104 0.000157 19 O 0.467246 -0.169287 0.000457 0.000533 20 O -0.169287 0.875304 -0.000336 -0.000211 21 O 0.000457 -0.000336 0.001279 0.000126 22 H 0.000533 -0.000211 0.000126 -0.000126 Mulliken charges and spin densities: 1 2 1 H 0.260813 0.000335 2 C -1.546816 -0.001220 3 H 0.257403 -0.003810 4 H 0.264547 0.000226 5 C 2.051470 -0.001663 6 C -0.648034 0.001159 7 H 0.334074 -0.004113 8 H 0.426332 -0.001122 9 C 0.591362 0.004989 10 H 0.248521 -0.004597 11 C -1.233237 -0.001245 12 H 0.255524 0.000896 13 H 0.283866 0.000034 14 H 0.249390 0.000085 15 C -1.315668 0.007799 16 H 0.216771 0.001123 17 H 0.318730 0.000096 18 H 0.294860 -0.000259 19 O -0.328906 0.293095 20 O -0.431263 0.707912 21 O -0.609781 0.000033 22 H 0.060041 0.000245 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.764053 -0.004469 5 C 2.051470 -0.001663 6 C 0.112371 -0.004075 9 C 0.839883 0.000392 11 C -0.444456 -0.000230 15 C -0.485307 0.008760 19 O -0.328906 0.293095 20 O -0.431263 0.707912 21 O -0.549739 0.000278 Electronic spatial extent (au): = 1392.9827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5252 Y= 1.1786 Z= 0.8793 Tot= 2.1186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.9440 YY= -60.1998 ZZ= -55.6014 XY= 4.9123 XZ= 5.3310 YZ= -2.5943 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9710 YY= -4.2847 ZZ= 0.3137 XY= 4.9123 XZ= 5.3310 YZ= -2.5943 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1185 YYY= 0.1126 ZZZ= -5.4017 XYY= -2.1602 XXY= 5.8167 XXZ= -9.6136 XZZ= -5.2901 YZZ= 3.0142 YYZ= 0.2733 XYZ= 0.5291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1000.5269 YYYY= -475.5062 ZZZZ= -259.3438 XXXY= -31.3127 XXXZ= 31.5797 YYYX= -8.5484 YYYZ= -3.0736 ZZZX= 2.1736 ZZZY= 3.7304 XXYY= -262.9186 XXZZ= -214.7791 YYZZ= -120.2264 XXYZ= -16.6775 YYXZ= 9.3183 ZZXY= -8.8538 N-N= 5.044624279872D+02 E-N=-2.089069592227D+03 KE= 4.590032699438D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00022 -1.00354 -0.35809 -0.33474 2 C(13) 0.00253 2.84603 1.01553 0.94933 3 H(1) -0.00012 -0.51471 -0.18366 -0.17169 4 H(1) -0.00038 -1.69497 -0.60481 -0.56538 5 C(13) -0.00877 -9.86314 -3.51942 -3.28999 6 C(13) 0.00242 2.72573 0.97261 0.90921 7 H(1) -0.00015 -0.68055 -0.24284 -0.22701 8 H(1) -0.00041 -1.83245 -0.65387 -0.61124 9 C(13) -0.00052 -0.58147 -0.20748 -0.19396 10 H(1) -0.00002 -0.06785 -0.02421 -0.02263 11 C(13) 0.00001 0.00781 0.00279 0.00260 12 H(1) 0.00001 0.02531 0.00903 0.00844 13 H(1) 0.00004 0.19536 0.06971 0.06517 14 H(1) 0.00006 0.29047 0.10365 0.09689 15 C(13) -0.00104 -1.16847 -0.41694 -0.38976 16 H(1) -0.00007 -0.31465 -0.11227 -0.10495 17 H(1) -0.00050 -2.22806 -0.79503 -0.74320 18 H(1) -0.00010 -0.44943 -0.16037 -0.14991 19 O(17) 0.04021 -24.37231 -8.69664 -8.12973 20 O(17) 0.03879 -23.51574 -8.39100 -7.84401 21 O(17) 0.00008 -0.05053 -0.01803 -0.01685 22 H(1) -0.00001 -0.02471 -0.00882 -0.00824 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000510 0.000086 -0.000596 2 Atom -0.006285 -0.005381 0.011666 3 Atom -0.006842 -0.003664 0.010506 4 Atom -0.003143 0.000596 0.002547 5 Atom -0.005734 0.004969 0.000765 6 Atom 0.003562 -0.003730 0.000168 7 Atom 0.000424 -0.005643 0.005220 8 Atom -0.000968 -0.000361 0.001329 9 Atom 0.005395 -0.002057 -0.003337 10 Atom 0.010390 -0.004201 -0.006189 11 Atom 0.003128 -0.001620 -0.001509 12 Atom 0.003815 -0.002049 -0.001766 13 Atom 0.002231 -0.001088 -0.001143 14 Atom 0.001649 -0.001143 -0.000506 15 Atom -0.003382 0.008252 -0.004870 16 Atom -0.003953 0.008376 -0.004423 17 Atom -0.001950 0.003889 -0.001939 18 Atom -0.002644 0.006909 -0.004265 19 Atom 1.505880 -0.798996 -0.706884 20 Atom 2.762806 -1.445140 -1.317667 21 Atom 0.001845 0.000164 -0.002010 22 Atom 0.001421 -0.000201 -0.001220 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005415 0.004989 0.004961 2 Atom -0.001306 0.013462 0.002854 3 Atom 0.001791 0.005289 0.005796 4 Atom 0.000141 0.000835 0.004412 5 Atom -0.003356 -0.002453 0.008854 6 Atom 0.003134 -0.016169 -0.001476 7 Atom -0.003298 -0.011027 0.002803 8 Atom -0.002090 -0.003415 0.003366 9 Atom -0.003622 -0.002111 0.000769 10 Atom -0.004211 0.002029 -0.000958 11 Atom -0.000433 -0.001376 0.000307 12 Atom 0.000840 -0.001904 -0.000274 13 Atom -0.000326 -0.000312 0.000011 14 Atom -0.000460 -0.001438 0.000220 15 Atom -0.002043 -0.000011 0.002480 16 Atom 0.002126 0.000043 -0.000167 17 Atom -0.001172 -0.000272 0.001836 18 Atom -0.004234 0.000656 -0.001679 19 Atom 0.308183 0.450091 0.109317 20 Atom 0.570959 0.842250 0.121485 21 Atom -0.002566 -0.000399 0.000138 22 Atom -0.001606 0.000039 -0.000049 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.794 -0.997 -0.932 -0.1588 0.7548 -0.6364 1 H(1) Bbb -0.0050 -2.687 -0.959 -0.896 0.7824 -0.2969 -0.5474 Bcc 0.0103 5.480 1.956 1.828 0.6022 0.5848 0.5434 Baa -0.0142 -1.906 -0.680 -0.636 0.8400 0.2756 -0.4675 2 C(13) Bbb -0.0048 -0.646 -0.230 -0.215 -0.2796 0.9581 0.0624 Bcc 0.0190 2.552 0.911 0.851 0.4651 0.0783 0.8818 Baa -0.0083 -4.448 -1.587 -1.484 0.9656 -0.0547 -0.2542 3 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 -0.0325 0.9446 -0.3266 Bcc 0.0141 7.505 2.678 2.503 0.2580 0.3236 0.9103 Baa -0.0035 -1.870 -0.667 -0.624 0.8025 0.4241 -0.4198 4 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 -0.5914 0.6589 -0.4649 Bcc 0.0061 3.281 1.171 1.094 0.0794 0.6213 0.7795 Baa -0.0067 -0.900 -0.321 -0.300 0.9294 0.3517 -0.1116 5 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.2979 -0.5369 0.7893 Bcc 0.0129 1.730 0.617 0.577 -0.2176 0.7668 0.6038 Baa -0.0145 -1.944 -0.694 -0.649 0.6733 -0.0955 0.7332 6 C(13) Bbb -0.0041 -0.554 -0.198 -0.185 -0.0448 0.9845 0.1695 Bcc 0.0186 2.498 0.891 0.833 0.7380 0.1470 -0.6586 Baa -0.0087 -4.667 -1.665 -1.557 0.7720 0.3298 0.5434 7 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 -0.1402 0.9221 -0.3605 Bcc 0.0150 7.995 2.853 2.667 -0.6200 0.2021 0.7581 Baa -0.0035 -1.865 -0.665 -0.622 0.6938 -0.2590 0.6720 8 H(1) Bbb -0.0027 -1.431 -0.511 -0.477 0.5300 0.8153 -0.2331 Bcc 0.0062 3.296 1.176 1.099 -0.4875 0.5179 0.7030 Baa -0.0038 -0.514 -0.183 -0.171 0.2795 0.1601 0.9467 9 C(13) Bbb -0.0035 -0.471 -0.168 -0.157 0.3142 0.9165 -0.2477 Bcc 0.0073 0.985 0.351 0.328 0.9073 -0.3666 -0.2058 Baa -0.0066 -3.514 -1.254 -1.172 -0.0336 0.3208 0.9466 10 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 0.2848 0.9109 -0.2986 Bcc 0.0118 6.290 2.245 2.098 0.9580 -0.2596 0.1220 Baa -0.0020 -0.267 -0.095 -0.089 0.1876 -0.4894 0.8517 11 C(13) Bbb -0.0016 -0.210 -0.075 -0.070 0.2123 0.8667 0.4513 Bcc 0.0036 0.477 0.170 0.159 0.9590 -0.0962 -0.2665 Baa -0.0024 -1.256 -0.448 -0.419 0.2851 0.0723 0.9558 12 H(1) Bbb -0.0022 -1.156 -0.413 -0.386 -0.1485 0.9884 -0.0305 Bcc 0.0045 2.413 0.861 0.805 0.9469 0.1332 -0.2926 Baa -0.0012 -0.629 -0.224 -0.210 0.1158 0.3064 0.9448 13 H(1) Bbb -0.0011 -0.594 -0.212 -0.198 0.0631 0.9470 -0.3148 Bcc 0.0023 1.223 0.436 0.408 0.9913 -0.0961 -0.0903 Baa -0.0012 -0.657 -0.234 -0.219 0.4496 0.4997 0.7404 14 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 -0.1170 0.8547 -0.5058 Bcc 0.0024 1.302 0.465 0.434 0.8856 -0.1408 -0.4427 Baa -0.0054 -0.724 -0.258 -0.242 -0.2020 -0.2043 0.9578 15 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 0.9662 0.1183 0.2290 Bcc 0.0090 1.212 0.432 0.404 -0.1601 0.9717 0.1735 Baa -0.0045 -2.378 -0.849 -0.793 -0.4185 0.0811 0.9046 16 H(1) Bbb -0.0043 -2.282 -0.814 -0.761 0.8931 -0.1444 0.4261 Bcc 0.0087 4.660 1.663 1.554 0.1652 0.9862 -0.0120 Baa -0.0025 -1.324 -0.473 -0.442 -0.1932 -0.3044 0.9328 17 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.9646 0.1150 0.2373 Bcc 0.0046 2.475 0.883 0.826 -0.1795 0.9456 0.2714 Baa -0.0045 -2.409 -0.860 -0.804 -0.1092 0.1048 0.9885 18 H(1) Bbb -0.0042 -2.267 -0.809 -0.756 0.9298 0.3625 0.0643 Bcc 0.0088 4.676 1.669 1.560 -0.3515 0.9261 -0.1370 Baa -0.8716 63.070 22.505 21.038 -0.0070 0.8419 -0.5396 19 O(17) Bbb -0.7653 55.375 19.759 18.471 -0.2334 0.5234 0.8195 Bcc 1.6369 -118.444 -42.264 -39.509 0.9723 0.1317 0.1929 Baa -1.5233 110.228 39.332 36.768 -0.0852 0.9708 -0.2245 20 O(17) Bbb -1.4830 107.309 38.291 35.795 -0.2166 0.2018 0.9552 Bcc 3.0064 -217.538 -77.623 -72.563 0.9725 0.1300 0.1931 Baa -0.0021 0.150 0.054 0.050 0.2324 0.2075 0.9502 21 O(17) Bbb -0.0017 0.120 0.043 0.040 0.5405 0.7847 -0.3035 Bcc 0.0037 -0.270 -0.096 -0.090 0.8086 -0.5841 -0.0702 Baa -0.0012 -0.657 -0.234 -0.219 0.2191 0.3837 0.8971 22 H(1) Bbb -0.0012 -0.629 -0.224 -0.210 0.4764 0.7603 -0.4416 Bcc 0.0024 1.286 0.459 0.429 0.8515 -0.5241 0.0162 --------------------------------------------------------------------------------- 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 -0.003685814 -0.000797040 0.001047177 2 6 -0.000944079 0.000503674 -0.000550723 3 1 -0.000821303 0.003182119 -0.001681531 4 1 0.000070885 -0.002291226 -0.003117611 5 6 0.001083316 -0.004231819 -0.003828755 6 6 0.000273024 0.000333481 -0.000686359 7 1 -0.000338448 0.003053047 -0.001444677 8 1 0.000882626 -0.001812932 -0.002929566 9 6 -0.001187867 0.004744605 0.000285017 10 1 -0.000463271 0.000940926 0.003186858 11 6 0.000509366 0.000245119 -0.000211253 12 1 -0.000560865 0.004043626 -0.000202104 13 1 0.003635555 0.000285308 0.002065155 14 1 0.001538799 -0.000701621 -0.003482234 15 6 -0.000038419 -0.000742398 0.001035082 16 1 -0.003315633 -0.001282988 0.001575081 17 1 0.000824483 -0.003110220 -0.002008912 18 1 0.002080380 -0.000855361 0.002586580 19 8 -0.000376951 -0.013888888 0.011096610 20 8 -0.002161411 0.020942508 -0.004198977 21 8 -0.007075562 -0.007275556 -0.005948789 22 1 0.010071188 -0.001284363 0.007413933 ------------------------------------------------------------------- Cartesian Forces: Max 0.020942508 RMS 0.004446993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021404764 RMS 0.003376842 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00263 0.00280 0.00336 0.00366 0.00383 Eigenvalues --- 0.00423 0.01162 0.03093 0.03706 0.04398 Eigenvalues --- 0.04717 0.04898 0.05545 0.05546 0.05567 Eigenvalues --- 0.05583 0.05718 0.05768 0.06180 0.06905 Eigenvalues --- 0.07214 0.09056 0.12717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16103 0.16457 Eigenvalues --- 0.17059 0.19670 0.22039 0.25000 0.28694 Eigenvalues --- 0.29196 0.29403 0.29522 0.29802 0.31678 Eigenvalues --- 0.33669 0.33916 0.33934 0.34057 0.34081 Eigenvalues --- 0.34157 0.34183 0.34197 0.34203 0.34288 Eigenvalues --- 0.34373 0.34602 0.39582 0.53363 0.61940 RFO step: Lambda=-3.11897563D-03 EMin= 2.62835913D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02831235 RMS(Int)= 0.00013537 Iteration 2 RMS(Cart)= 0.00022102 RMS(Int)= 0.00000612 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06989 -0.00386 0.00000 -0.01119 -0.01119 2.05870 R2 2.06705 -0.00362 0.00000 -0.01044 -0.01044 2.05661 R3 2.07066 -0.00381 0.00000 -0.01107 -0.01107 2.05960 R4 2.88927 -0.00690 0.00000 -0.02312 -0.02312 2.86615 R5 2.90646 -0.00788 0.00000 -0.02716 -0.02716 2.87931 R6 2.88360 -0.00678 0.00000 -0.02250 -0.02250 2.86110 R7 2.84737 -0.01011 0.00000 -0.03162 -0.03162 2.81575 R8 2.06999 -0.00338 0.00000 -0.00980 -0.00980 2.06020 R9 2.07442 -0.00354 0.00000 -0.01034 -0.01034 2.06407 R10 2.89596 -0.00703 0.00000 -0.02383 -0.02383 2.87213 R11 2.07892 -0.00332 0.00000 -0.00977 -0.00977 2.06915 R12 2.89170 -0.00665 0.00000 -0.02238 -0.02238 2.86931 R13 2.72125 -0.00915 0.00000 -0.02294 -0.02294 2.69831 R14 2.07194 -0.00403 0.00000 -0.01173 -0.01173 2.06021 R15 2.07471 -0.00414 0.00000 -0.01209 -0.01209 2.06262 R16 2.07233 -0.00381 0.00000 -0.01110 -0.01110 2.06124 R17 2.07022 -0.00386 0.00000 -0.01118 -0.01118 2.05904 R18 2.06847 -0.00373 0.00000 -0.01077 -0.01077 2.05769 R19 2.06325 -0.00334 0.00000 -0.00957 -0.00957 2.05368 R20 2.49438 -0.02140 0.00000 -0.03438 -0.03438 2.45999 R21 1.83316 -0.01254 0.00000 -0.02336 -0.02336 1.80981 A1 1.89671 0.00073 0.00000 0.00477 0.00477 1.90148 A2 1.88952 0.00067 0.00000 0.00450 0.00449 1.89401 A3 1.93060 -0.00056 0.00000 -0.00311 -0.00312 1.92748 A4 1.89576 0.00065 0.00000 0.00331 0.00329 1.89906 A5 1.93685 -0.00076 0.00000 -0.00485 -0.00486 1.93199 A6 1.91340 -0.00066 0.00000 -0.00420 -0.00421 1.90919 A7 1.93600 -0.00017 0.00000 -0.00277 -0.00277 1.93323 A8 1.95250 0.00039 0.00000 0.00229 0.00227 1.95477 A9 1.87743 0.00010 0.00000 0.00339 0.00338 1.88081 A10 2.01230 -0.00044 0.00000 -0.00475 -0.00475 2.00755 A11 1.88756 0.00001 0.00000 -0.00040 -0.00039 1.88717 A12 1.78625 0.00016 0.00000 0.00328 0.00327 1.78952 A13 1.86772 0.00051 0.00000 0.00082 0.00082 1.86854 A14 1.88797 0.00061 0.00000 0.00152 0.00151 1.88948 A15 2.04933 -0.00222 0.00000 -0.01139 -0.01140 2.03792 A16 1.87027 -0.00016 0.00000 0.00463 0.00462 1.87488 A17 1.89671 0.00074 0.00000 0.00328 0.00327 1.89998 A18 1.88465 0.00065 0.00000 0.00245 0.00243 1.88708 A19 1.90892 -0.00004 0.00000 -0.00159 -0.00159 1.90734 A20 1.94565 -0.00088 0.00000 -0.00636 -0.00636 1.93929 A21 1.86910 0.00048 0.00000 0.00123 0.00122 1.87032 A22 1.90207 0.00044 0.00000 0.00298 0.00297 1.90504 A23 1.90429 0.00007 0.00000 0.00515 0.00515 1.90944 A24 1.93322 -0.00006 0.00000 -0.00125 -0.00126 1.93196 A25 1.93459 -0.00062 0.00000 -0.00389 -0.00390 1.93069 A26 1.93409 -0.00062 0.00000 -0.00335 -0.00336 1.93073 A27 1.93159 -0.00067 0.00000 -0.00448 -0.00449 1.92710 A28 1.87772 0.00073 0.00000 0.00524 0.00524 1.88296 A29 1.89762 0.00058 0.00000 0.00269 0.00268 1.90030 A30 1.88654 0.00069 0.00000 0.00436 0.00435 1.89089 A31 1.92232 -0.00037 0.00000 -0.00200 -0.00200 1.92032 A32 1.91307 -0.00074 0.00000 -0.00456 -0.00457 1.90850 A33 1.94837 -0.00085 0.00000 -0.00549 -0.00550 1.94288 A34 1.89718 0.00063 0.00000 0.00439 0.00438 1.90156 A35 1.90611 0.00065 0.00000 0.00401 0.00400 1.91011 A36 1.87558 0.00075 0.00000 0.00407 0.00405 1.87963 A37 1.98244 -0.00408 0.00000 -0.01613 -0.01613 1.96631 A38 1.89743 -0.00170 0.00000 -0.01040 -0.01040 1.88703 D1 3.06677 0.00012 0.00000 0.00169 0.00169 3.06845 D2 -0.94274 -0.00030 0.00000 -0.00524 -0.00524 -0.94798 D3 1.00570 0.00015 0.00000 0.00169 0.00169 1.00740 D4 0.96014 0.00008 0.00000 0.00098 0.00098 0.96112 D5 -3.04936 -0.00034 0.00000 -0.00595 -0.00595 -3.05531 D6 -1.10092 0.00010 0.00000 0.00098 0.00099 -1.09993 D7 -1.13397 0.00018 0.00000 0.00266 0.00266 -1.13131 D8 1.13972 -0.00024 0.00000 -0.00427 -0.00427 1.13545 D9 3.08816 0.00020 0.00000 0.00266 0.00266 3.09082 D10 -0.96990 -0.00026 0.00000 -0.01981 -0.01980 -0.98969 D11 1.04002 0.00011 0.00000 -0.01326 -0.01326 1.02676 D12 -3.10628 -0.00012 0.00000 -0.01693 -0.01693 -3.12321 D13 3.07144 -0.00027 0.00000 -0.01640 -0.01640 3.05504 D14 -1.20183 0.00010 0.00000 -0.00986 -0.00987 -1.21169 D15 0.93505 -0.00013 0.00000 -0.01353 -0.01353 0.92152 D16 1.08501 -0.00024 0.00000 -0.01752 -0.01752 1.06749 D17 3.09492 0.00014 0.00000 -0.01098 -0.01098 3.08394 D18 -1.05138 -0.00009 0.00000 -0.01465 -0.01465 -1.06603 D19 0.91241 0.00021 0.00000 0.00048 0.00048 0.91289 D20 -1.17416 0.00013 0.00000 -0.00085 -0.00084 -1.17500 D21 3.03300 0.00021 0.00000 0.00049 0.00049 3.03349 D22 -3.13714 -0.00006 0.00000 -0.00552 -0.00552 3.14052 D23 1.05948 -0.00015 0.00000 -0.00685 -0.00684 1.05264 D24 -1.01655 -0.00006 0.00000 -0.00551 -0.00551 -1.02206 D25 -1.09272 -0.00016 0.00000 -0.00621 -0.00622 -1.09893 D26 3.10390 -0.00024 0.00000 -0.00754 -0.00754 3.09637 D27 1.02787 -0.00016 0.00000 -0.00620 -0.00621 1.02167 D28 1.06263 -0.00011 0.00000 0.01905 0.01905 1.08167 D29 -1.02948 0.00004 0.00000 0.02067 0.02067 -1.00880 D30 3.12189 0.00045 0.00000 0.02460 0.02460 -3.13670 D31 0.70159 0.00003 0.00000 -0.00873 -0.00874 0.69285 D32 2.80623 -0.00001 0.00000 -0.01014 -0.01013 2.79609 D33 -1.35980 -0.00030 0.00000 -0.01469 -0.01469 -1.37449 D34 -1.41985 0.00034 0.00000 -0.00436 -0.00436 -1.42421 D35 0.68479 0.00029 0.00000 -0.00577 -0.00576 0.67903 D36 2.80195 0.00001 0.00000 -0.01032 -0.01031 2.79164 D37 2.84017 -0.00021 0.00000 -0.01285 -0.01286 2.82731 D38 -1.33837 -0.00026 0.00000 -0.01425 -0.01425 -1.35263 D39 0.77878 -0.00054 0.00000 -0.01881 -0.01881 0.75998 D40 -1.11179 0.00017 0.00000 0.00038 0.00039 -1.11140 D41 3.08781 0.00007 0.00000 -0.00147 -0.00146 3.08635 D42 0.99514 0.00005 0.00000 -0.00181 -0.00180 0.99334 D43 0.99687 -0.00015 0.00000 -0.00366 -0.00367 0.99320 D44 -1.08671 -0.00026 0.00000 -0.00551 -0.00552 -1.09223 D45 3.10380 -0.00028 0.00000 -0.00585 -0.00585 3.09795 D46 3.09199 0.00019 0.00000 0.00382 0.00382 3.09581 D47 1.00841 0.00008 0.00000 0.00197 0.00197 1.01037 D48 -1.08426 0.00006 0.00000 0.00163 0.00163 -1.08263 D49 3.13957 0.00034 0.00000 0.00223 0.00223 -3.14138 D50 1.07517 0.00008 0.00000 0.00066 0.00066 1.07583 D51 -1.01863 -0.00047 0.00000 -0.00552 -0.00553 -1.02415 Item Value Threshold Converged? Maximum Force 0.021405 0.000450 NO RMS Force 0.003377 0.000300 NO Maximum Displacement 0.079381 0.001800 NO RMS Displacement 0.028242 0.001200 NO Predicted change in Energy=-1.580853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.064072 0.491042 0.729014 2 6 0 2.106498 0.235978 1.181586 3 1 0 2.166250 -0.770458 1.591393 4 1 0 1.910515 0.935231 1.994298 5 6 0 0.993585 0.331733 0.155606 6 6 0 -0.332433 -0.122526 0.752994 7 1 0 -0.185751 -1.137721 1.122348 8 1 0 -0.554048 0.510354 1.615191 9 6 0 -1.540382 -0.104965 -0.169259 10 1 0 -1.241000 -0.451450 -1.163857 11 6 0 -2.645119 -1.002565 0.359262 12 1 0 -2.318385 -2.042478 0.379148 13 1 0 -3.528712 -0.940947 -0.278564 14 1 0 -2.928941 -0.702428 1.368776 15 6 0 0.960827 1.685806 -0.520928 16 1 0 1.946576 1.929418 -0.916121 17 1 0 0.673335 2.444883 0.204897 18 1 0 0.232491 1.707102 -1.327233 19 8 0 1.332884 -0.583890 -0.969872 20 8 0 1.407191 -1.829290 -0.598297 21 8 0 -1.986858 1.248732 -0.253025 22 1 0 -2.749334 1.275589 -0.831914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089416 0.000000 3 H 1.772333 1.088313 0.000000 4 H 1.768881 1.089892 1.771189 0.000000 5 C 2.154320 1.516700 2.156722 2.141439 0.000000 6 C 3.451563 2.502119 2.714064 2.773176 1.523663 7 H 3.656354 2.673006 2.426271 3.074371 2.117715 8 H 3.725115 2.709576 3.006837 2.529490 2.134822 9 C 4.728965 3.903941 4.157150 4.203769 2.591762 10 H 4.796342 4.144804 4.393463 4.672138 2.710669 11 C 5.912905 4.978762 4.972051 5.213655 3.880979 12 H 5.959192 5.041315 4.816588 5.418400 4.081175 13 H 6.821335 5.939089 5.996532 6.186367 4.717986 14 H 6.144093 5.125553 5.100506 5.147188 4.234086 15 C 2.722767 2.512592 3.456614 2.791349 1.514030 16 H 2.454423 2.700683 3.691234 3.075751 2.146949 17 H 3.131744 2.808406 3.806519 2.647946 2.137848 18 H 3.704700 3.459809 4.289067 3.800541 2.160952 19 O 2.653056 2.428876 2.699886 3.380487 1.490030 20 O 3.144988 2.814666 2.547948 3.823279 2.325824 21 O 5.200999 4.454138 4.972656 4.509796 3.144981 22 H 6.070231 5.358552 5.849931 5.460542 3.984408 6 7 8 9 10 6 C 0.000000 7 H 1.090210 0.000000 8 H 1.092261 1.759173 0.000000 9 C 1.519868 2.137723 2.129726 0.000000 10 H 2.146626 2.609838 3.019947 1.094946 0.000000 11 C 2.505596 2.578577 2.870341 1.518376 2.143635 12 H 2.787468 2.432912 3.340305 2.158702 2.464344 13 H 3.456895 3.629968 3.813294 2.159692 2.501395 14 H 2.730811 2.788423 2.677999 2.156527 3.053910 15 C 2.562316 3.462268 2.870460 3.096220 3.135166 16 H 3.491461 4.255528 3.830719 4.105532 3.986295 17 H 2.811329 3.796683 2.690316 3.397390 3.731878 18 H 2.827370 3.777352 3.272416 2.787036 2.618628 19 O 2.440165 2.643930 3.382371 3.020928 2.584579 20 O 2.786632 2.444657 3.770931 3.441737 3.038291 21 O 2.372666 3.291017 2.467464 1.427884 2.067979 22 H 3.210619 4.026806 3.375380 1.951053 2.316878 11 12 13 14 15 11 C 0.000000 12 H 1.090215 0.000000 13 H 1.091493 1.763759 0.000000 14 H 1.090759 1.774226 1.769278 0.000000 15 C 4.583113 5.046134 5.207162 4.940135 0.000000 16 H 5.595247 5.970223 6.214842 5.993166 1.089599 17 H 4.787574 5.396032 5.418005 4.923066 1.088885 18 H 4.297348 4.845415 4.717893 4.803015 1.086763 19 O 4.215020 4.156813 4.923465 4.862765 2.343395 20 O 4.245186 3.857559 5.025387 4.892978 3.544168 21 O 2.424159 3.367731 2.678183 2.706434 2.991931 22 H 2.572888 3.558365 2.413848 2.964430 3.745702 16 17 18 19 20 16 H 0.000000 17 H 1.773000 0.000000 18 H 1.776661 1.756726 0.000000 19 O 2.587706 3.314899 2.566557 0.000000 20 O 3.810489 4.410467 3.797016 1.301772 0.000000 21 O 4.046595 2.952473 2.507894 3.859152 4.594888 22 H 4.741957 3.762564 3.053331 4.487895 5.193414 21 22 21 O 0.000000 22 H 0.957708 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.067628 0.496504 0.716329 2 6 0 2.111894 0.237479 1.170539 3 1 0 2.175460 -0.769957 1.577304 4 1 0 1.915992 0.933853 1.985739 5 6 0 0.996172 0.333074 0.147599 6 6 0 -0.327090 -0.126585 0.746965 7 1 0 -0.176671 -1.142422 1.113038 8 1 0 -0.548317 0.503203 1.611523 9 6 0 -1.537372 -0.109745 -0.172236 10 1 0 -1.239503 -0.452545 -1.168565 11 6 0 -2.638295 -1.011929 0.356441 12 1 0 -2.308625 -2.050980 0.372530 13 1 0 -3.523639 -0.950944 -0.279014 14 1 0 -2.920438 -0.715476 1.367513 15 6 0 0.957971 1.688984 -0.524959 16 1 0 1.942055 1.936470 -0.921893 17 1 0 0.670178 2.445175 0.203753 18 1 0 0.227577 1.710561 -1.329392 19 8 0 1.335213 -0.578373 -0.981341 20 8 0 1.413902 -1.824620 -0.613530 21 8 0 -1.987813 1.242938 -0.251008 22 1 0 -2.751798 1.269330 -0.827926 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2647661 1.1465428 0.9580912 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.7608272224 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.7460018408 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000249 -0.001313 -0.000283 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050988817 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000212429 -0.000017981 0.000239946 2 6 0.000705289 0.000402023 0.000448890 3 1 0.000072322 0.000071774 0.000145297 4 1 0.000153265 -0.000106576 -0.000036390 5 6 0.000792313 -0.001144133 -0.003187127 6 6 -0.000008160 -0.000342349 0.000715133 7 1 -0.000110387 0.000394138 0.000262519 8 1 -0.000098068 -0.000170803 -0.000054790 9 6 -0.000550545 0.002478820 0.001306638 10 1 0.000131714 -0.000206865 -0.000331156 11 6 -0.000604543 -0.000800940 -0.000493922 12 1 -0.000163847 -0.000004541 0.000040882 13 1 -0.000227516 -0.000184807 0.000158030 14 1 0.000065330 0.000018679 -0.000006934 15 6 -0.000057145 0.001223540 0.000606326 16 1 -0.000041484 0.000171125 -0.000108163 17 1 -0.000006525 0.000203243 -0.000361035 18 1 0.000269569 0.000226679 -0.000073294 19 8 -0.000172949 -0.004243240 0.004614481 20 8 0.000533171 0.002899222 -0.003110231 21 8 -0.000965108 -0.001741976 -0.001015739 22 1 0.000070877 0.000874968 0.000240640 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614481 RMS 0.001164384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005568779 RMS 0.000804192 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 5.0454D-01 3.5100D-01 Trust test= 9.37D-01 RLast= 1.17D-01 DXMaxT set to 3.51D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00282 0.00334 0.00366 0.00383 Eigenvalues --- 0.00423 0.01162 0.03158 0.03717 0.04438 Eigenvalues --- 0.04753 0.04945 0.05590 0.05592 0.05609 Eigenvalues --- 0.05618 0.05760 0.05808 0.06194 0.06872 Eigenvalues --- 0.07161 0.08940 0.12633 0.15945 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16083 0.16226 0.16346 Eigenvalues --- 0.17039 0.19640 0.22157 0.24558 0.28836 Eigenvalues --- 0.29261 0.29462 0.29704 0.30717 0.32892 Eigenvalues --- 0.33691 0.33922 0.33977 0.34067 0.34114 Eigenvalues --- 0.34164 0.34180 0.34194 0.34272 0.34354 Eigenvalues --- 0.34577 0.36679 0.39488 0.52611 0.57937 RFO step: Lambda=-3.26119666D-04 EMin= 2.63216788D-03 Quartic linear search produced a step of -0.05822. Iteration 1 RMS(Cart)= 0.02726462 RMS(Int)= 0.00031187 Iteration 2 RMS(Cart)= 0.00043883 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05870 0.00008 0.00065 -0.00159 -0.00094 2.05776 R2 2.05661 -0.00001 0.00061 -0.00172 -0.00111 2.05550 R3 2.05960 -0.00012 0.00064 -0.00214 -0.00150 2.05810 R4 2.86615 0.00136 0.00135 0.00055 0.00190 2.86805 R5 2.87931 0.00237 0.00158 0.00334 0.00492 2.88423 R6 2.86110 0.00160 0.00131 0.00138 0.00269 2.86379 R7 2.81575 -0.00023 0.00184 -0.00582 -0.00398 2.81177 R8 2.06020 -0.00029 0.00057 -0.00240 -0.00183 2.05837 R9 2.06407 -0.00012 0.00060 -0.00202 -0.00142 2.06265 R10 2.87213 0.00185 0.00139 0.00207 0.00346 2.87559 R11 2.06915 0.00040 0.00057 -0.00047 0.00010 2.06925 R12 2.86931 0.00115 0.00130 0.00002 0.00132 2.87064 R13 2.69831 -0.00050 0.00134 -0.00490 -0.00357 2.69474 R14 2.06021 -0.00004 0.00068 -0.00203 -0.00135 2.05886 R15 2.06262 0.00008 0.00070 -0.00174 -0.00104 2.06158 R16 2.06124 -0.00002 0.00065 -0.00186 -0.00121 2.06003 R17 2.05904 0.00004 0.00065 -0.00171 -0.00106 2.05799 R18 2.05769 -0.00010 0.00063 -0.00202 -0.00139 2.05630 R19 2.05368 -0.00012 0.00056 -0.00189 -0.00133 2.05235 R20 2.45999 -0.00363 0.00200 -0.01108 -0.00908 2.45091 R21 1.80981 -0.00018 0.00136 -0.00410 -0.00274 1.80707 A1 1.90148 -0.00022 -0.00028 -0.00009 -0.00037 1.90110 A2 1.89401 -0.00024 -0.00026 -0.00063 -0.00089 1.89312 A3 1.92748 0.00040 0.00018 0.00208 0.00226 1.92974 A4 1.89906 -0.00017 -0.00019 -0.00092 -0.00111 1.89794 A5 1.93199 0.00013 0.00028 -0.00008 0.00021 1.93220 A6 1.90919 0.00009 0.00025 -0.00041 -0.00016 1.90903 A7 1.93323 0.00010 0.00016 -0.00193 -0.00179 1.93144 A8 1.95477 -0.00038 -0.00013 -0.00551 -0.00565 1.94912 A9 1.88081 -0.00017 -0.00020 0.00012 -0.00007 1.88074 A10 2.00755 -0.00006 0.00028 -0.00205 -0.00181 2.00574 A11 1.88717 0.00034 0.00002 0.00665 0.00667 1.89384 A12 1.78952 0.00020 -0.00019 0.00395 0.00376 1.79329 A13 1.86854 -0.00058 -0.00005 -0.00205 -0.00210 1.86643 A14 1.88948 -0.00027 -0.00009 0.00065 0.00056 1.89004 A15 2.03792 0.00165 0.00066 0.00631 0.00697 2.04489 A16 1.87488 0.00011 -0.00027 -0.00294 -0.00321 1.87167 A17 1.89998 -0.00034 -0.00019 -0.00030 -0.00049 1.89949 A18 1.88708 -0.00065 -0.00014 -0.00236 -0.00251 1.88457 A19 1.90734 -0.00027 0.00009 -0.00343 -0.00334 1.90400 A20 1.93929 0.00010 0.00037 0.00068 0.00104 1.94033 A21 1.87032 0.00072 -0.00007 0.00729 0.00722 1.87754 A22 1.90504 -0.00010 -0.00017 -0.00408 -0.00426 1.90078 A23 1.90944 -0.00005 -0.00030 -0.00010 -0.00039 1.90904 A24 1.93196 -0.00038 0.00007 -0.00024 -0.00018 1.93177 A25 1.93069 0.00018 0.00023 0.00041 0.00064 1.93133 A26 1.93073 0.00046 0.00020 0.00247 0.00267 1.93340 A27 1.92710 -0.00021 0.00026 -0.00234 -0.00208 1.92502 A28 1.88296 -0.00026 -0.00031 0.00001 -0.00030 1.88267 A29 1.90030 -0.00005 -0.00016 -0.00044 -0.00059 1.89970 A30 1.89089 -0.00013 -0.00025 -0.00012 -0.00037 1.89053 A31 1.92032 0.00011 0.00012 0.00000 0.00012 1.92044 A32 1.90850 0.00051 0.00027 0.00268 0.00294 1.91144 A33 1.94288 0.00028 0.00032 0.00058 0.00090 1.94377 A34 1.90156 -0.00028 -0.00026 -0.00062 -0.00088 1.90068 A35 1.91011 -0.00031 -0.00023 -0.00199 -0.00222 1.90788 A36 1.87963 -0.00033 -0.00024 -0.00067 -0.00091 1.87872 A37 1.96631 0.00557 0.00094 0.01831 0.01925 1.98556 A38 1.88703 0.00162 0.00061 0.00778 0.00838 1.89541 D1 3.06845 0.00023 -0.00010 0.00136 0.00126 3.06971 D2 -0.94798 -0.00008 0.00031 -0.00764 -0.00733 -0.95531 D3 1.00740 -0.00014 -0.00010 -0.00566 -0.00576 1.00164 D4 0.96112 0.00016 -0.00006 0.00015 0.00009 0.96122 D5 -3.05531 -0.00015 0.00035 -0.00885 -0.00850 -3.06381 D6 -1.09993 -0.00020 -0.00006 -0.00687 -0.00692 -1.10686 D7 -1.13131 0.00023 -0.00015 0.00160 0.00144 -1.12987 D8 1.13545 -0.00008 0.00025 -0.00740 -0.00715 1.12830 D9 3.09082 -0.00013 -0.00016 -0.00542 -0.00557 3.08525 D10 -0.98969 -0.00002 0.00115 -0.01362 -0.01247 -1.00216 D11 1.02676 -0.00033 0.00077 -0.01778 -0.01701 1.00975 D12 -3.12321 -0.00024 0.00099 -0.01591 -0.01492 -3.13813 D13 3.05504 0.00046 0.00095 -0.00248 -0.00153 3.05351 D14 -1.21169 0.00016 0.00057 -0.00664 -0.00606 -1.21776 D15 0.92152 0.00025 0.00079 -0.00477 -0.00398 0.91754 D16 1.06749 0.00003 0.00102 -0.01058 -0.00956 1.05793 D17 3.08394 -0.00028 0.00064 -0.01473 -0.01410 3.06984 D18 -1.06603 -0.00018 0.00085 -0.01287 -0.01201 -1.07804 D19 0.91289 0.00001 -0.00003 -0.00601 -0.00604 0.90684 D20 -1.17500 -0.00003 0.00005 -0.00690 -0.00686 -1.18186 D21 3.03349 -0.00012 -0.00003 -0.00814 -0.00817 3.02532 D22 3.14052 -0.00024 0.00032 -0.01546 -0.01514 3.12539 D23 1.05264 -0.00028 0.00040 -0.01636 -0.01595 1.03669 D24 -1.02206 -0.00037 0.00032 -0.01759 -0.01727 -1.03933 D25 -1.09893 0.00027 0.00036 -0.00592 -0.00556 -1.10449 D26 3.09637 0.00023 0.00044 -0.00682 -0.00638 3.08999 D27 1.02167 0.00014 0.00036 -0.00805 -0.00769 1.01398 D28 1.08167 0.00002 -0.00111 -0.04530 -0.04641 1.03527 D29 -1.00880 -0.00019 -0.00120 -0.04677 -0.04797 -1.05677 D30 -3.13670 -0.00038 -0.00143 -0.04958 -0.05102 3.09547 D31 0.69285 -0.00004 0.00051 -0.03510 -0.03459 0.65826 D32 2.79609 -0.00028 0.00059 -0.04200 -0.04141 2.75468 D33 -1.37449 -0.00024 0.00086 -0.03725 -0.03639 -1.41088 D34 -1.42421 -0.00016 0.00025 -0.03660 -0.03635 -1.46056 D35 0.67903 -0.00040 0.00034 -0.04350 -0.04317 0.63586 D36 2.79164 -0.00036 0.00060 -0.03875 -0.03815 2.75349 D37 2.82731 0.00025 0.00075 -0.03168 -0.03093 2.79638 D38 -1.35263 0.00001 0.00083 -0.03858 -0.03776 -1.39038 D39 0.75998 0.00005 0.00110 -0.03383 -0.03273 0.72724 D40 -1.11140 0.00039 -0.00002 0.00220 0.00218 -1.10922 D41 3.08635 0.00030 0.00009 0.00033 0.00041 3.08676 D42 0.99334 0.00031 0.00010 0.00039 0.00049 0.99383 D43 0.99320 0.00005 0.00021 -0.00431 -0.00409 0.98911 D44 -1.09223 -0.00004 0.00032 -0.00618 -0.00586 -1.09809 D45 3.09795 -0.00003 0.00034 -0.00612 -0.00578 3.09217 D46 3.09581 -0.00032 -0.00022 -0.00720 -0.00742 3.08839 D47 1.01037 -0.00041 -0.00011 -0.00908 -0.00919 1.00118 D48 -1.08263 -0.00040 -0.00010 -0.00902 -0.00911 -1.09174 D49 -3.14138 -0.00009 -0.00013 -0.00122 -0.00135 3.14045 D50 1.07583 -0.00014 -0.00004 -0.00122 -0.00126 1.07457 D51 -1.02415 0.00026 0.00032 0.00406 0.00439 -1.01977 Item Value Threshold Converged? Maximum Force 0.005569 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.108833 0.001800 NO RMS Displacement 0.027204 0.001200 NO Predicted change in Energy=-1.713032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.064947 0.478258 0.734473 2 6 0 2.102931 0.237032 1.184005 3 1 0 2.153437 -0.762378 1.610357 4 1 0 1.907740 0.949475 1.984295 5 6 0 0.994731 0.324277 0.150705 6 6 0 -0.338431 -0.111418 0.752650 7 1 0 -0.201496 -1.125171 1.126819 8 1 0 -0.550000 0.525324 1.613574 9 6 0 -1.554924 -0.085219 -0.161148 10 1 0 -1.256245 -0.406700 -1.164376 11 6 0 -2.644403 -1.012795 0.348977 12 1 0 -2.303681 -2.047606 0.339573 13 1 0 -3.533792 -0.947491 -0.279418 14 1 0 -2.924042 -0.743400 1.367597 15 6 0 0.974388 1.675280 -0.535576 16 1 0 1.965147 1.913471 -0.919853 17 1 0 0.679773 2.441485 0.178707 18 1 0 0.258456 1.693669 -1.352049 19 8 0 1.336765 -0.603603 -0.961033 20 8 0 1.464783 -1.839616 -0.589539 21 8 0 -2.023765 1.260405 -0.215452 22 1 0 -2.789059 1.293873 -0.787848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088918 0.000000 3 H 1.771214 1.087725 0.000000 4 H 1.767266 1.089100 1.769360 0.000000 5 C 2.156453 1.517704 2.157313 2.141614 0.000000 6 C 3.454133 2.503545 2.714557 2.772676 1.526267 7 H 3.659859 2.677546 2.431283 3.080309 2.117702 8 H 3.720601 2.702903 2.994454 2.521473 2.136961 9 C 4.739498 3.910650 4.165178 4.202803 2.601092 10 H 4.802237 4.148897 4.410394 4.665205 2.707519 11 C 5.913419 4.979610 4.967198 5.219845 3.882058 12 H 5.946267 5.034964 4.809636 5.424359 4.067066 13 H 6.826719 5.942840 5.995839 6.191377 4.723339 14 H 6.145021 5.124979 5.083315 5.156769 4.239994 15 C 2.723293 2.509806 3.455048 2.783467 1.515455 16 H 2.450754 2.693632 3.687490 3.060500 2.147868 17 H 3.138820 2.809914 3.806053 2.644644 2.140689 18 H 3.702322 3.457665 4.289401 3.795412 2.162314 19 O 2.651750 2.427935 2.702630 3.378317 1.487922 20 O 3.112246 2.804489 2.544451 3.820977 2.334811 21 O 5.235370 4.476091 4.987408 4.515783 3.181466 22 H 6.103448 5.379283 5.865818 5.464733 4.017221 6 7 8 9 10 6 C 0.000000 7 H 1.089243 0.000000 8 H 1.091510 1.755711 0.000000 9 C 1.521698 2.138253 2.128913 0.000000 10 H 2.145824 2.622646 3.014044 1.095001 0.000000 11 C 2.508573 2.566216 2.889904 1.519076 2.141161 12 H 2.789563 2.426896 3.364290 2.159242 2.459991 13 H 3.460421 3.621225 3.828266 2.161810 2.502564 14 H 2.731839 2.759707 2.703006 2.155168 3.050541 15 C 2.564237 3.462483 2.874892 3.104347 3.115406 16 H 3.493410 4.256355 3.830296 4.118408 3.977480 17 H 2.807751 3.794284 2.691256 3.390222 3.696512 18 H 2.836260 3.781825 3.288396 2.805536 2.596361 19 O 2.446475 2.645262 3.385700 3.044734 2.608413 20 O 2.835440 2.496558 3.808674 3.518530 3.128526 21 O 2.378963 3.288363 2.461232 1.425995 2.066103 22 H 3.217693 4.026563 3.372074 1.953903 2.320181 11 12 13 14 15 11 C 0.000000 12 H 1.089502 0.000000 13 H 1.090943 1.762549 0.000000 14 H 1.090119 1.772749 1.768080 0.000000 15 C 4.593891 5.037013 5.221899 4.966874 0.000000 16 H 5.605436 5.958118 6.231660 6.016275 1.089039 17 H 4.796998 5.392478 5.426709 4.954234 1.088149 18 H 4.317989 4.839759 4.744198 4.843973 1.086058 19 O 4.211088 4.126690 4.930029 4.857627 2.346410 20 O 4.295329 3.886878 5.087024 4.928880 3.549351 21 O 2.423058 3.365909 2.675645 2.707725 3.043603 22 H 2.575658 3.559797 2.415956 2.968947 3.791127 16 17 18 19 20 16 H 0.000000 17 H 1.771389 0.000000 18 H 1.774231 1.754978 0.000000 19 O 2.594652 3.317108 2.567704 0.000000 20 O 3.800675 4.419759 3.810610 1.296967 0.000000 21 O 4.102937 2.976480 2.586137 3.914534 4.681883 22 H 4.796227 3.779423 3.124981 4.544539 5.287083 21 22 21 O 0.000000 22 H 0.956260 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.056923 0.530237 0.727934 2 6 0 2.098020 0.275345 1.176574 3 1 0 2.163638 -0.721568 1.606696 4 1 0 1.889975 0.987503 1.973874 5 6 0 0.990540 0.341134 0.140917 6 6 0 -0.336652 -0.113564 0.742000 7 1 0 -0.184289 -1.123631 1.120152 8 1 0 -0.559982 0.522864 1.600183 9 6 0 -1.551666 -0.110103 -0.174130 10 1 0 -1.245991 -0.430443 -1.175615 11 6 0 -2.627191 -1.053065 0.337395 12 1 0 -2.270001 -2.082339 0.332430 13 1 0 -3.516311 -1.004246 -0.292876 14 1 0 -2.913028 -0.784444 1.354499 15 6 0 0.949972 1.689125 -0.550371 16 1 0 1.937538 1.941679 -0.933693 17 1 0 0.641823 2.453138 0.160542 18 1 0 0.235394 1.693113 -1.368225 19 8 0 1.349436 -0.585229 -0.966764 20 8 0 1.496430 -1.817678 -0.590486 21 8 0 -2.041791 1.227666 -0.234254 22 1 0 -2.806430 1.246836 -0.808181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2651549 1.1312327 0.9449978 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.4773321909 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.4625215592 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.003610 0.002039 -0.007230 Ang= 0.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051072780 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000341700 -0.000003291 -0.000153849 2 6 0.000008326 0.000038357 0.000589346 3 1 0.000166345 -0.000282009 0.000237706 4 1 -0.000001272 0.000260342 0.000295457 5 6 0.000909706 -0.000605416 -0.000504875 6 6 0.000169234 -0.000024325 -0.000291472 7 1 0.000114409 -0.000629372 0.000320163 8 1 0.000061516 0.000169632 0.000328068 9 6 -0.000462309 0.000725529 -0.000398516 10 1 0.000239723 -0.000159984 -0.000611783 11 6 -0.000105980 -0.000366359 -0.000005982 12 1 0.000063837 -0.000414791 0.000030740 13 1 -0.000326008 0.000037830 -0.000184405 14 1 -0.000192617 0.000045474 0.000468690 15 6 -0.000360205 -0.000048535 0.000301515 16 1 0.000186571 0.000169590 -0.000362082 17 1 -0.000165984 0.000142716 0.000253370 18 1 -0.000544296 0.000056103 -0.000691618 19 8 -0.000491622 0.000756647 -0.000170060 20 8 -0.000629970 0.000170836 0.000518862 21 8 0.001858501 -0.000181985 0.000733998 22 1 -0.000839608 0.000143011 -0.000703274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858501 RMS 0.000447118 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 0.001827926 RMS 0.000452398 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.40D-05 DEPred=-1.71D-04 R= 4.90D-01 Trust test= 4.90D-01 RLast= 1.52D-01 DXMaxT set to 3.51D-01 ITU= 0 1 0 Eigenvalues --- 0.00255 0.00296 0.00366 0.00382 0.00412 Eigenvalues --- 0.00451 0.01163 0.03114 0.03723 0.04414 Eigenvalues --- 0.04758 0.04891 0.05573 0.05590 0.05597 Eigenvalues --- 0.05609 0.05756 0.05787 0.06180 0.07074 Eigenvalues --- 0.07510 0.09018 0.12693 0.15492 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16042 0.16104 0.16860 Eigenvalues --- 0.16988 0.19743 0.21808 0.26131 0.28910 Eigenvalues --- 0.29185 0.29457 0.29726 0.30366 0.33657 Eigenvalues --- 0.33909 0.33949 0.34062 0.34077 0.34119 Eigenvalues --- 0.34165 0.34194 0.34268 0.34350 0.34428 Eigenvalues --- 0.36171 0.36666 0.39501 0.52589 0.55508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.58778689D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66478 0.33522 Iteration 1 RMS(Cart)= 0.01661228 RMS(Int)= 0.00035875 Iteration 2 RMS(Cart)= 0.00037832 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00036 0.00032 0.00008 0.00039 2.05815 R2 2.05550 0.00036 0.00037 -0.00004 0.00034 2.05584 R3 2.05810 0.00039 0.00050 -0.00023 0.00028 2.05838 R4 2.86805 0.00104 -0.00064 0.00345 0.00281 2.87086 R5 2.88423 -0.00045 -0.00165 0.00211 0.00046 2.88468 R6 2.86379 0.00052 -0.00090 0.00282 0.00192 2.86571 R7 2.81177 -0.00110 0.00134 -0.00477 -0.00344 2.80833 R8 2.05837 0.00071 0.00061 0.00017 0.00078 2.05915 R9 2.06265 0.00035 0.00048 -0.00025 0.00022 2.06288 R10 2.87559 0.00022 -0.00116 0.00266 0.00150 2.87709 R11 2.06925 0.00067 -0.00003 0.00134 0.00131 2.07056 R12 2.87064 0.00093 -0.00044 0.00286 0.00241 2.87305 R13 2.69474 -0.00037 0.00120 -0.00288 -0.00169 2.69305 R14 2.05886 0.00041 0.00045 -0.00008 0.00037 2.05923 R15 2.06158 0.00038 0.00035 0.00005 0.00039 2.06198 R16 2.06003 0.00050 0.00041 0.00016 0.00057 2.06060 R17 2.05799 0.00034 0.00035 -0.00005 0.00031 2.05829 R18 2.05630 0.00031 0.00047 -0.00031 0.00016 2.05647 R19 2.05235 0.00088 0.00045 0.00078 0.00123 2.05358 R20 2.45091 -0.00008 0.00304 -0.00587 -0.00282 2.44809 R21 1.80707 0.00110 0.00092 -0.00043 0.00048 1.80755 A1 1.90110 -0.00013 0.00012 -0.00090 -0.00078 1.90032 A2 1.89312 -0.00002 0.00030 -0.00075 -0.00046 1.89267 A3 1.92974 -0.00004 -0.00076 0.00115 0.00039 1.93014 A4 1.89794 -0.00011 0.00037 -0.00093 -0.00056 1.89738 A5 1.93220 0.00025 -0.00007 0.00118 0.00111 1.93331 A6 1.90903 0.00005 0.00005 0.00018 0.00024 1.90926 A7 1.93144 0.00029 0.00060 0.00050 0.00111 1.93255 A8 1.94912 0.00031 0.00189 -0.00025 0.00164 1.95077 A9 1.88074 0.00032 0.00002 0.00383 0.00385 1.88458 A10 2.00574 -0.00055 0.00061 -0.00487 -0.00425 2.00149 A11 1.89384 -0.00053 -0.00224 -0.00088 -0.00312 1.89071 A12 1.79329 0.00016 -0.00126 0.00238 0.00110 1.79439 A13 1.86643 0.00068 0.00071 0.00190 0.00261 1.86904 A14 1.89004 0.00033 -0.00019 -0.00081 -0.00100 1.88904 A15 2.04489 -0.00183 -0.00234 -0.00129 -0.00363 2.04127 A16 1.87167 -0.00030 0.00108 -0.00153 -0.00045 1.87121 A17 1.89949 0.00059 0.00016 0.00281 0.00297 1.90247 A18 1.88457 0.00060 0.00084 -0.00115 -0.00031 1.88426 A19 1.90400 0.00007 0.00112 -0.00248 -0.00136 1.90264 A20 1.94033 0.00044 -0.00035 0.00234 0.00200 1.94233 A21 1.87754 -0.00102 -0.00242 0.00022 -0.00221 1.87533 A22 1.90078 -0.00021 0.00143 -0.00177 -0.00034 1.90044 A23 1.90904 0.00002 0.00013 -0.00130 -0.00117 1.90787 A24 1.93177 0.00069 0.00006 0.00289 0.00295 1.93473 A25 1.93133 0.00009 -0.00021 0.00082 0.00060 1.93194 A26 1.93340 -0.00002 -0.00089 0.00156 0.00067 1.93407 A27 1.92502 0.00012 0.00070 -0.00083 -0.00013 1.92489 A28 1.88267 -0.00003 0.00010 -0.00032 -0.00022 1.88244 A29 1.89970 -0.00010 0.00020 -0.00068 -0.00048 1.89923 A30 1.89053 -0.00007 0.00012 -0.00060 -0.00048 1.89005 A31 1.92044 0.00033 -0.00004 0.00159 0.00155 1.92199 A32 1.91144 -0.00018 -0.00099 0.00122 0.00023 1.91167 A33 1.94377 0.00001 -0.00030 0.00035 0.00005 1.94382 A34 1.90068 0.00002 0.00030 0.00005 0.00034 1.90102 A35 1.90788 -0.00021 0.00075 -0.00237 -0.00162 1.90626 A36 1.87872 0.00002 0.00031 -0.00090 -0.00060 1.87812 A37 1.98556 -0.00163 -0.00645 0.00802 0.00157 1.98713 A38 1.89541 0.00017 -0.00281 0.00599 0.00318 1.89860 D1 3.06971 -0.00004 -0.00042 -0.00380 -0.00422 3.06549 D2 -0.95531 -0.00029 0.00246 -0.01016 -0.00771 -0.96302 D3 1.00164 0.00025 0.00193 -0.00533 -0.00340 0.99824 D4 0.96122 -0.00001 -0.00003 -0.00421 -0.00424 0.95697 D5 -3.06381 -0.00026 0.00285 -0.01057 -0.00773 -3.07153 D6 -1.10686 0.00028 0.00232 -0.00574 -0.00342 -1.11027 D7 -1.12987 -0.00006 -0.00048 -0.00391 -0.00439 -1.13426 D8 1.12830 -0.00031 0.00240 -0.01027 -0.00788 1.12042 D9 3.08525 0.00023 0.00187 -0.00543 -0.00357 3.08168 D10 -1.00216 -0.00007 0.00418 -0.01563 -0.01145 -1.01361 D11 1.00975 0.00009 0.00570 -0.01685 -0.01115 0.99861 D12 -3.13813 -0.00014 0.00500 -0.01996 -0.01496 3.13009 D13 3.05351 -0.00030 0.00051 -0.01166 -0.01115 3.04236 D14 -1.21776 -0.00013 0.00203 -0.01288 -0.01084 -1.22860 D15 0.91754 -0.00037 0.00133 -0.01599 -0.01466 0.90289 D16 1.05793 0.00017 0.00320 -0.01122 -0.00802 1.04990 D17 3.06984 0.00033 0.00473 -0.01244 -0.00772 3.06212 D18 -1.07804 0.00010 0.00403 -0.01555 -0.01153 -1.08957 D19 0.90684 0.00020 0.00203 0.00068 0.00271 0.90955 D20 -1.18186 0.00008 0.00230 -0.00112 0.00119 -1.18067 D21 3.02532 0.00017 0.00274 -0.00099 0.00175 3.02706 D22 3.12539 0.00041 0.00507 -0.00299 0.00209 3.12747 D23 1.03669 0.00029 0.00535 -0.00478 0.00057 1.03725 D24 -1.03933 0.00038 0.00579 -0.00466 0.00113 -1.03820 D25 -1.10449 -0.00041 0.00186 -0.00495 -0.00309 -1.10759 D26 3.08999 -0.00052 0.00214 -0.00675 -0.00461 3.08538 D27 1.01398 -0.00043 0.00258 -0.00663 -0.00405 1.00993 D28 1.03527 0.00026 0.01556 0.05133 0.06688 1.10215 D29 -1.05677 0.00003 0.01608 0.04904 0.06512 -0.99165 D30 3.09547 0.00083 0.01710 0.05382 0.07093 -3.11678 D31 0.65826 0.00006 0.01160 -0.00101 0.01059 0.66884 D32 2.75468 0.00012 0.01388 -0.00335 0.01054 2.76522 D33 -1.41088 0.00058 0.01220 0.00177 0.01396 -1.39691 D34 -1.46056 -0.00001 0.01219 -0.00489 0.00730 -1.45326 D35 0.63586 0.00005 0.01447 -0.00722 0.00725 0.64311 D36 2.75349 0.00050 0.01279 -0.00211 0.01068 2.76416 D37 2.79638 -0.00030 0.01037 -0.00394 0.00643 2.80281 D38 -1.39038 -0.00024 0.01266 -0.00628 0.00638 -1.38400 D39 0.72724 0.00022 0.01097 -0.00116 0.00981 0.73705 D40 -1.10922 -0.00027 -0.00073 -0.00121 -0.00194 -1.11116 D41 3.08676 -0.00027 -0.00014 -0.00235 -0.00249 3.08427 D42 0.99383 -0.00025 -0.00016 -0.00207 -0.00223 0.99161 D43 0.98911 -0.00004 0.00137 -0.00397 -0.00259 0.98652 D44 -1.09809 -0.00004 0.00197 -0.00511 -0.00314 -1.10124 D45 3.09217 -0.00002 0.00194 -0.00482 -0.00289 3.08928 D46 3.08839 0.00027 0.00249 -0.00491 -0.00243 3.08596 D47 1.00118 0.00027 0.00308 -0.00605 -0.00298 0.99821 D48 -1.09174 0.00029 0.00305 -0.00577 -0.00272 -1.09446 D49 3.14045 -0.00031 0.00045 -0.00489 -0.00443 3.13602 D50 1.07457 0.00018 0.00042 -0.00134 -0.00092 1.07365 D51 -1.01977 0.00000 -0.00147 -0.00013 -0.00160 -1.02137 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.114538 0.001800 NO RMS Displacement 0.016587 0.001200 NO Predicted change in Energy=-7.415970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070526 0.490745 0.738701 2 6 0 2.109182 0.247302 1.188978 3 1 0 2.165743 -0.748797 1.622708 4 1 0 1.909953 0.964072 1.984594 5 6 0 1.000057 0.321842 0.153493 6 6 0 -0.330922 -0.122560 0.754516 7 1 0 -0.192591 -1.138759 1.122694 8 1 0 -0.542665 0.508476 1.619738 9 6 0 -1.547210 -0.088091 -0.160600 10 1 0 -1.247903 -0.409552 -1.164403 11 6 0 -2.644612 -1.010931 0.344917 12 1 0 -2.311638 -2.048425 0.331770 13 1 0 -3.533548 -0.936852 -0.283507 14 1 0 -2.923232 -0.743855 1.364749 15 6 0 0.964057 1.672054 -0.535931 16 1 0 1.951025 1.921414 -0.923323 17 1 0 0.661275 2.436560 0.176886 18 1 0 0.246634 1.680975 -1.352116 19 8 0 1.344851 -0.605335 -0.955545 20 8 0 1.404172 -1.849385 -0.599072 21 8 0 -2.003545 1.260910 -0.214204 22 1 0 -2.766345 1.305342 -0.789603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089127 0.000000 3 H 1.771035 1.087903 0.000000 4 H 1.767263 1.089246 1.769268 0.000000 5 C 2.158203 1.519192 2.159556 2.143198 0.000000 6 C 3.456334 2.505925 2.716481 2.777657 1.526508 7 H 3.667515 2.687697 2.442095 3.096039 2.120168 8 H 3.719098 2.699270 2.986004 2.521115 2.136515 9 C 4.739967 3.911912 4.171660 4.202485 2.599090 10 H 4.804287 4.152094 4.419962 4.666378 2.706495 11 C 5.922238 4.989404 4.984073 5.228120 3.885427 12 H 5.964954 5.054584 4.837613 5.443234 4.076429 13 H 6.833501 5.950700 6.012565 6.195926 4.725341 14 H 6.151530 5.132103 5.095512 5.163419 4.242057 15 C 2.730823 2.513274 3.458944 2.783704 1.516468 16 H 2.462198 2.699904 3.695728 3.061727 2.150001 17 H 3.147431 2.813115 3.807929 2.644849 2.141810 18 H 3.709789 3.461454 4.293757 3.796606 2.163735 19 O 2.655149 2.431084 2.709581 3.380354 1.486104 20 O 3.169004 2.844338 2.593760 3.853140 2.333215 21 O 5.219903 4.462157 4.979571 4.498699 3.168387 22 H 6.088378 5.367029 5.862101 5.447972 4.005308 6 7 8 9 10 6 C 0.000000 7 H 1.089656 0.000000 8 H 1.091628 1.755844 0.000000 9 C 1.522492 2.141434 2.129462 0.000000 10 H 2.146036 2.622258 3.015225 1.095693 0.000000 11 C 2.511999 2.575594 2.889974 1.520353 2.142545 12 H 2.794800 2.437912 3.365394 2.160947 2.460888 13 H 3.463723 3.630449 3.828407 2.163571 2.505632 14 H 2.734678 2.769646 2.701935 2.156421 3.052065 15 C 2.561809 3.462592 2.875941 3.089571 3.101747 16 H 3.492887 4.259804 3.831716 4.105789 3.965434 17 H 2.804854 3.795595 2.692360 3.371226 3.680268 18 H 2.832704 3.777367 3.290846 2.786967 2.576662 19 O 2.442457 2.639572 3.381623 3.043599 2.608510 20 O 2.797262 2.453389 3.777937 3.464834 3.070215 21 O 2.376989 3.290176 2.462452 1.425102 2.065022 22 H 3.217841 4.031714 3.374119 1.955400 2.320992 11 12 13 14 15 11 C 0.000000 12 H 1.089697 0.000000 13 H 1.091151 1.762732 0.000000 14 H 1.090420 1.772850 1.768186 0.000000 15 C 4.582226 5.032400 5.205627 4.955827 0.000000 16 H 5.597050 5.958622 6.217684 6.008105 1.089201 17 H 4.779364 5.383056 5.402629 4.937079 1.088234 18 H 4.299487 4.825833 4.720670 4.827962 1.086707 19 O 4.215628 4.136375 4.935616 4.859988 2.346824 20 O 4.241082 3.835796 5.031240 4.879059 3.549398 21 O 2.425870 3.368190 2.678780 2.712563 3.013173 22 H 2.582069 3.565388 2.423255 2.977425 3.756957 16 17 18 19 20 16 H 0.000000 17 H 1.771805 0.000000 18 H 1.773872 1.755187 0.000000 19 O 2.598643 3.317047 2.567210 0.000000 20 O 3.824018 4.418521 3.790833 1.295474 0.000000 21 O 4.071578 2.938770 2.556288 3.904384 4.629751 22 H 4.759308 3.736621 3.087971 4.536536 5.232764 21 22 21 O 0.000000 22 H 0.956516 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.070092 0.526793 0.720346 2 6 0 2.111315 0.279341 1.173900 3 1 0 2.176987 -0.711949 1.617255 4 1 0 1.906509 1.002060 1.962689 5 6 0 1.000669 0.334069 0.138808 6 6 0 -0.325834 -0.116092 0.745414 7 1 0 -0.178277 -1.127403 1.123338 8 1 0 -0.542340 0.521470 1.604653 9 6 0 -1.543182 -0.101197 -0.168820 10 1 0 -1.241951 -0.429794 -1.169734 11 6 0 -2.632007 -1.028640 0.346718 12 1 0 -2.289963 -2.063258 0.343355 13 1 0 -3.522110 -0.968477 -0.281540 14 1 0 -2.912061 -0.754087 1.364169 15 6 0 0.952228 1.677130 -0.563699 16 1 0 1.936632 1.931335 -0.954453 17 1 0 0.643383 2.445867 0.141931 18 1 0 0.234038 1.671812 -1.379240 19 8 0 1.352602 -0.600819 -0.961479 20 8 0 1.423140 -1.840768 -0.592965 21 8 0 -2.011372 1.243169 -0.235120 22 1 0 -2.775037 1.275310 -0.810189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2545254 1.1417014 0.9510492 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9916131489 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9767745132 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002852 -0.001763 0.005024 Ang= 0.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051103966 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199295 0.000016130 -0.000179096 2 6 -0.000106987 -0.000199241 -0.000382302 3 1 0.000007031 -0.000452357 0.000157234 4 1 -0.000053148 0.000153433 0.000191705 5 6 -0.000726785 -0.000228514 0.000021232 6 6 -0.000243204 0.000265807 0.000437584 7 1 -0.000073153 -0.000116009 0.000026588 8 1 -0.000027081 0.000194458 0.000243881 9 6 -0.000062490 -0.000158086 -0.000655327 10 1 0.000039924 -0.000200623 -0.000237774 11 6 0.000210061 0.000120614 0.000125809 12 1 0.000167602 -0.000220520 -0.000003864 13 1 -0.000140591 0.000106977 -0.000178972 14 1 -0.000148899 0.000025378 0.000297233 15 6 0.000153052 -0.000180068 0.000017550 16 1 0.000277203 0.000072100 -0.000193448 17 1 -0.000051791 0.000043928 0.000206868 18 1 -0.000023604 -0.000023941 -0.000220097 19 8 0.000161520 0.001831175 -0.001094481 20 8 0.000318645 -0.001119227 0.001023781 21 8 0.000748670 0.000207061 0.000914805 22 1 -0.000625271 -0.000138477 -0.000518910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831175 RMS 0.000423473 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 0.001458399 RMS 0.000263247 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.12D-05 DEPred=-7.42D-05 R= 4.21D-01 Trust test= 4.21D-01 RLast= 1.28D-01 DXMaxT set to 3.51D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00258 0.00337 0.00364 0.00378 0.00420 Eigenvalues --- 0.00626 0.01162 0.03166 0.03791 0.04418 Eigenvalues --- 0.04762 0.04988 0.05550 0.05587 0.05595 Eigenvalues --- 0.05607 0.05751 0.05773 0.06235 0.07142 Eigenvalues --- 0.08444 0.09018 0.12680 0.14901 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16016 0.16023 0.16326 0.16835 Eigenvalues --- 0.17263 0.19802 0.22068 0.26042 0.28334 Eigenvalues --- 0.29122 0.29450 0.29722 0.30157 0.33635 Eigenvalues --- 0.33913 0.33962 0.34063 0.34107 0.34163 Eigenvalues --- 0.34191 0.34219 0.34265 0.34361 0.34618 Eigenvalues --- 0.35057 0.37484 0.39371 0.53762 0.55318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.60828063D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52762 0.32405 0.14833 Iteration 1 RMS(Cart)= 0.00807034 RMS(Int)= 0.00013565 Iteration 2 RMS(Cart)= 0.00013834 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 0.00025 -0.00005 0.00065 0.00061 2.05876 R2 2.05584 0.00048 0.00001 0.00092 0.00092 2.05676 R3 2.05838 0.00025 0.00009 0.00054 0.00064 2.05901 R4 2.87086 -0.00009 -0.00161 0.00188 0.00027 2.87113 R5 2.88468 0.00029 -0.00095 0.00125 0.00031 2.88499 R6 2.86571 0.00000 -0.00130 0.00151 0.00020 2.86591 R7 2.80833 -0.00028 0.00221 -0.00250 -0.00028 2.80805 R8 2.05915 0.00011 -0.00010 0.00062 0.00053 2.05968 R9 2.06288 0.00031 0.00011 0.00060 0.00070 2.06358 R10 2.87709 0.00000 -0.00122 0.00130 0.00007 2.87717 R11 2.07056 0.00029 -0.00063 0.00131 0.00068 2.07124 R12 2.87305 0.00000 -0.00134 0.00174 0.00040 2.87345 R13 2.69305 0.00001 0.00133 -0.00102 0.00031 2.69336 R14 2.05923 0.00026 0.00003 0.00063 0.00066 2.05989 R15 2.06198 0.00022 -0.00003 0.00061 0.00058 2.06256 R16 2.06060 0.00032 -0.00009 0.00085 0.00076 2.06135 R17 2.05829 0.00034 0.00001 0.00071 0.00072 2.05901 R18 2.05647 0.00018 0.00013 0.00038 0.00051 2.05697 R19 2.05358 0.00018 -0.00038 0.00102 0.00064 2.05422 R20 2.44809 0.00137 0.00268 -0.00084 0.00184 2.44993 R21 1.80755 0.00080 0.00018 0.00109 0.00127 1.80882 A1 1.90032 0.00004 0.00042 -0.00058 -0.00016 1.90016 A2 1.89267 0.00005 0.00035 -0.00009 0.00026 1.89293 A3 1.93014 -0.00010 -0.00052 0.00005 -0.00047 1.92966 A4 1.89738 0.00002 0.00043 -0.00032 0.00011 1.89750 A5 1.93331 -0.00005 -0.00056 0.00053 -0.00002 1.93329 A6 1.90926 0.00004 -0.00009 0.00038 0.00030 1.90956 A7 1.93255 -0.00018 -0.00026 0.00027 0.00001 1.93256 A8 1.95077 0.00020 0.00006 0.00104 0.00110 1.95187 A9 1.88458 -0.00036 -0.00181 -0.00028 -0.00208 1.88250 A10 2.00149 0.00009 0.00228 -0.00138 0.00089 2.00239 A11 1.89071 0.00039 0.00049 0.00014 0.00062 1.89134 A12 1.79439 -0.00015 -0.00108 0.00023 -0.00085 1.79354 A13 1.86904 0.00007 -0.00092 0.00134 0.00042 1.86946 A14 1.88904 0.00001 0.00039 -0.00019 0.00020 1.88924 A15 2.04127 -0.00007 0.00068 -0.00197 -0.00129 2.03998 A16 1.87121 -0.00001 0.00069 -0.00042 0.00027 1.87148 A17 1.90247 -0.00009 -0.00133 0.00099 -0.00035 1.90212 A18 1.88426 0.00010 0.00052 0.00034 0.00086 1.88512 A19 1.90264 0.00013 0.00114 -0.00030 0.00084 1.90348 A20 1.94233 -0.00014 -0.00110 0.00047 -0.00062 1.94171 A21 1.87533 -0.00015 -0.00003 -0.00191 -0.00194 1.87339 A22 1.90044 -0.00003 0.00079 -0.00034 0.00045 1.90089 A23 1.90787 0.00011 0.00061 0.00048 0.00109 1.90897 A24 1.93473 0.00008 -0.00137 0.00157 0.00021 1.93494 A25 1.93194 -0.00012 -0.00038 0.00006 -0.00032 1.93162 A26 1.93407 -0.00016 -0.00071 0.00003 -0.00068 1.93339 A27 1.92489 0.00017 0.00037 0.00043 0.00080 1.92569 A28 1.88244 0.00012 0.00015 0.00007 0.00022 1.88266 A29 1.89923 -0.00001 0.00031 -0.00028 0.00003 1.89926 A30 1.89005 0.00000 0.00028 -0.00033 -0.00005 1.89000 A31 1.92199 0.00006 -0.00075 0.00109 0.00034 1.92233 A32 1.91167 -0.00017 -0.00055 -0.00011 -0.00065 1.91102 A33 1.94382 0.00004 -0.00016 0.00021 0.00005 1.94387 A34 1.90102 0.00007 -0.00003 0.00037 0.00034 1.90136 A35 1.90626 -0.00008 0.00110 -0.00154 -0.00045 1.90581 A36 1.87812 0.00010 0.00042 -0.00004 0.00037 1.87850 A37 1.98713 -0.00146 -0.00359 -0.00077 -0.00436 1.98276 A38 1.89860 -0.00032 -0.00275 0.00149 -0.00125 1.89734 D1 3.06549 -0.00002 0.00181 -0.00376 -0.00196 3.06353 D2 -0.96302 0.00011 0.00473 -0.00457 0.00016 -0.96286 D3 0.99824 -0.00018 0.00246 -0.00392 -0.00146 0.99679 D4 0.95697 0.00002 0.00199 -0.00342 -0.00143 0.95555 D5 -3.07153 0.00016 0.00491 -0.00422 0.00069 -3.07084 D6 -1.11027 -0.00013 0.00264 -0.00357 -0.00093 -1.11120 D7 -1.13426 0.00001 0.00186 -0.00360 -0.00174 -1.13600 D8 1.12042 0.00014 0.00478 -0.00441 0.00038 1.12080 D9 3.08168 -0.00014 0.00251 -0.00375 -0.00124 3.08044 D10 -1.01361 0.00015 0.00726 -0.00115 0.00611 -1.00750 D11 0.99861 0.00018 0.00779 -0.00105 0.00673 1.00534 D12 3.13009 0.00027 0.00928 -0.00215 0.00712 3.13722 D13 3.04236 -0.00004 0.00549 -0.00166 0.00383 3.04619 D14 -1.22860 -0.00001 0.00602 -0.00157 0.00445 -1.22415 D15 0.90289 0.00007 0.00751 -0.00267 0.00484 0.90773 D16 1.04990 -0.00016 0.00521 -0.00124 0.00396 1.05387 D17 3.06212 -0.00013 0.00574 -0.00115 0.00459 3.06671 D18 -1.08957 -0.00004 0.00723 -0.00225 0.00498 -1.08460 D19 0.90955 -0.00013 -0.00038 -0.00108 -0.00146 0.90809 D20 -1.18067 -0.00014 0.00046 -0.00214 -0.00168 -1.18235 D21 3.02706 -0.00017 0.00039 -0.00215 -0.00176 3.02530 D22 3.12747 -0.00013 0.00126 -0.00097 0.00028 3.12776 D23 1.03725 -0.00014 0.00210 -0.00203 0.00006 1.03732 D24 -1.03820 -0.00017 0.00203 -0.00204 -0.00001 -1.03821 D25 -1.10759 0.00029 0.00229 -0.00135 0.00094 -1.10665 D26 3.08538 0.00028 0.00312 -0.00241 0.00072 3.08610 D27 1.00993 0.00024 0.00305 -0.00241 0.00064 1.01057 D28 1.10215 -0.00037 -0.02471 -0.01382 -0.03853 1.06361 D29 -0.99165 -0.00017 -0.02365 -0.01406 -0.03771 -1.02936 D30 -3.11678 -0.00037 -0.02594 -0.01265 -0.03859 3.12781 D31 0.66884 0.00000 0.00013 0.00046 0.00059 0.66943 D32 2.76522 -0.00004 0.00117 0.00013 0.00130 2.76652 D33 -1.39691 -0.00012 -0.00120 0.00112 -0.00008 -1.39699 D34 -1.45326 0.00003 0.00194 -0.00071 0.00124 -1.45203 D35 0.64311 0.00000 0.00298 -0.00103 0.00195 0.64506 D36 2.76416 -0.00008 0.00062 -0.00004 0.00057 2.76474 D37 2.80281 0.00004 0.00155 -0.00091 0.00064 2.80345 D38 -1.38400 0.00000 0.00258 -0.00124 0.00135 -1.38265 D39 0.73705 -0.00008 0.00022 -0.00025 -0.00003 0.73702 D40 -1.11116 -0.00011 0.00059 -0.00143 -0.00084 -1.11200 D41 3.08427 -0.00008 0.00111 -0.00158 -0.00046 3.08381 D42 0.99161 -0.00008 0.00098 -0.00147 -0.00049 0.99112 D43 0.98652 -0.00005 0.00183 -0.00173 0.00010 0.98662 D44 -1.10124 -0.00002 0.00235 -0.00188 0.00048 -1.10076 D45 3.08928 -0.00003 0.00222 -0.00177 0.00045 3.08974 D46 3.08596 0.00012 0.00225 -0.00038 0.00187 3.08783 D47 0.99821 0.00015 0.00277 -0.00052 0.00225 1.00045 D48 -1.09446 0.00014 0.00264 -0.00041 0.00222 -1.09224 D49 3.13602 0.00011 0.00229 -0.00203 0.00027 3.13629 D50 1.07365 -0.00002 0.00062 -0.00085 -0.00023 1.07342 D51 -1.02137 -0.00010 0.00011 -0.00172 -0.00161 -1.02298 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.068583 0.001800 NO RMS Displacement 0.008093 0.001200 NO Predicted change in Energy=-2.791935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069495 0.483165 0.733329 2 6 0 2.108241 0.242027 1.185809 3 1 0 2.162592 -0.755777 1.617121 4 1 0 1.913397 0.957796 1.983869 5 6 0 0.997001 0.322664 0.152842 6 6 0 -0.333835 -0.120978 0.755154 7 1 0 -0.195572 -1.136752 1.125348 8 1 0 -0.546002 0.512095 1.619253 9 6 0 -1.549072 -0.089037 -0.161514 10 1 0 -1.249382 -0.413444 -1.164649 11 6 0 -2.647171 -1.009896 0.346736 12 1 0 -2.314288 -2.047820 0.336748 13 1 0 -3.535728 -0.937101 -0.282909 14 1 0 -2.926790 -0.739830 1.365935 15 6 0 0.963087 1.673957 -0.534805 16 1 0 1.950316 1.922062 -0.923409 17 1 0 0.662566 2.437847 0.180036 18 1 0 0.244639 1.685504 -1.350508 19 8 0 1.339647 -0.602572 -0.958281 20 8 0 1.440464 -1.841457 -0.589802 21 8 0 -2.003748 1.260611 -0.217169 22 1 0 -2.766596 1.304088 -0.793692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089447 0.000000 3 H 1.771592 1.088392 0.000000 4 H 1.767961 1.089582 1.770010 0.000000 5 C 2.158230 1.519335 2.160034 2.143790 0.000000 6 C 3.456605 2.506186 2.716266 2.779127 1.526670 7 H 3.665852 2.685562 2.438835 3.093856 2.120824 8 H 3.722568 2.702927 2.990649 2.525913 2.137078 9 C 4.739127 3.911627 4.169476 4.205618 2.598231 10 H 4.801971 4.150653 4.415540 4.668686 2.706265 11 C 5.921061 4.988517 4.981192 5.229799 3.885010 12 H 5.962237 5.052035 4.832305 5.442430 4.076474 13 H 6.832193 5.949946 6.009479 6.198538 4.724671 14 H 6.152344 5.133033 5.095601 5.166352 4.242243 15 C 2.731869 2.514422 3.460232 2.785623 1.516576 16 H 2.463284 2.701159 3.697320 3.063239 2.150628 17 H 3.149638 2.814814 3.809793 2.647440 2.141632 18 H 3.710500 3.462592 4.294789 3.798997 2.164126 19 O 2.651932 2.429240 2.708026 3.379376 1.485955 20 O 3.131818 2.817735 2.563333 3.831875 2.330579 21 O 5.219738 4.462546 4.978838 4.503364 3.165620 22 H 6.088158 5.367536 5.861054 5.453173 4.002972 6 7 8 9 10 6 C 0.000000 7 H 1.089934 0.000000 8 H 1.092001 1.756543 0.000000 9 C 1.522532 2.141421 2.130410 0.000000 10 H 2.146952 2.622551 3.016865 1.096053 0.000000 11 C 2.511674 2.575397 2.889753 1.520566 2.143328 12 H 2.794633 2.437394 3.365237 2.161168 2.461585 13 H 3.463488 3.630384 3.828427 2.163504 2.505805 14 H 2.734858 2.770376 2.701785 2.157484 3.053536 15 C 2.562770 3.463912 2.875281 3.091672 3.106278 16 H 3.494128 4.261289 3.832067 4.107399 3.968734 17 H 2.805559 3.795758 2.690818 3.375374 3.686948 18 H 2.834047 3.780050 3.289603 2.789284 2.583065 19 O 2.443017 2.642679 3.382578 3.040272 2.604117 20 O 2.813732 2.472845 3.790143 3.491667 3.099184 21 O 2.375460 3.289256 2.461249 1.425264 2.066215 22 H 3.216841 4.031201 3.373515 1.955201 2.321522 11 12 13 14 15 11 C 0.000000 12 H 1.090044 0.000000 13 H 1.091460 1.763402 0.000000 14 H 1.090820 1.773477 1.768730 0.000000 15 C 4.584119 5.035118 5.207726 4.956846 0.000000 16 H 5.598798 5.961108 6.219464 6.009404 1.089583 17 H 4.782163 5.385854 5.406502 4.938367 1.088503 18 H 4.302138 4.830388 4.723240 4.829003 1.087047 19 O 4.214701 4.137279 4.933286 4.860381 2.346000 20 O 4.275203 3.872886 5.067004 4.910336 3.548105 21 O 2.426352 3.368823 2.679780 2.712930 3.012284 22 H 2.582511 3.566197 2.423920 2.977793 3.756908 16 17 18 19 20 16 H 0.000000 17 H 1.772547 0.000000 18 H 1.774178 1.755919 0.000000 19 O 2.597674 3.316376 2.566744 0.000000 20 O 3.812521 4.417037 3.801069 1.296448 0.000000 21 O 4.070739 2.941580 2.553476 3.898588 4.650191 22 H 4.758990 3.740684 3.085946 4.530306 5.256937 21 22 21 O 0.000000 22 H 0.957187 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.064514 0.525567 0.720108 2 6 0 2.106410 0.274170 1.173684 3 1 0 2.173312 -0.721182 1.608878 4 1 0 1.902702 0.990553 1.968976 5 6 0 0.994127 0.336839 0.140593 6 6 0 -0.330974 -0.121091 0.744852 7 1 0 -0.179949 -1.133599 1.118985 8 1 0 -0.550959 0.512643 1.606509 9 6 0 -1.546623 -0.107963 -0.171734 10 1 0 -1.243006 -0.432503 -1.173643 11 6 0 -2.633036 -1.040520 0.340288 12 1 0 -2.287171 -2.074221 0.334297 13 1 0 -3.522508 -0.981325 -0.289490 14 1 0 -2.915899 -0.770001 1.358471 15 6 0 0.943199 1.684906 -0.552317 16 1 0 1.927197 1.943845 -0.942049 17 1 0 0.633211 2.447755 0.159586 18 1 0 0.224569 1.684262 -1.367941 19 8 0 1.348213 -0.588361 -0.966966 20 8 0 1.464592 -1.824437 -0.593671 21 8 0 -2.018185 1.235653 -0.232581 22 1 0 -2.781585 1.267315 -0.809144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2625561 1.1375422 0.9491982 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8734780747 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8586527001 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002706 0.000741 -0.002713 Ang= -0.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051131042 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018399 0.000002821 -0.000066733 2 6 -0.000105582 0.000064198 0.000057396 3 1 -0.000020532 -0.000010946 -0.000033249 4 1 -0.000013629 0.000054999 0.000017203 5 6 0.000214516 -0.000132829 -0.000164075 6 6 -0.000057156 0.000017958 0.000097312 7 1 0.000049663 -0.000067290 -0.000004743 8 1 -0.000027666 0.000015228 0.000031031 9 6 -0.000042452 0.000015688 -0.000162762 10 1 -0.000013450 -0.000069642 0.000007046 11 6 0.000066861 0.000073129 0.000020570 12 1 0.000052241 -0.000020704 -0.000005396 13 1 -0.000017049 0.000033863 -0.000037153 14 1 -0.000022876 0.000000490 0.000034700 15 6 0.000047320 0.000016347 0.000121915 16 1 0.000062699 -0.000024025 -0.000015397 17 1 -0.000031430 0.000003669 0.000011584 18 1 0.000082615 -0.000024142 -0.000023467 19 8 -0.000093745 0.000767675 -0.000284681 20 8 -0.000031050 -0.000654873 0.000291675 21 8 0.000000604 -0.000026679 0.000216431 22 1 -0.000118303 -0.000034935 -0.000109205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767675 RMS 0.000150388 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 0.000705816 RMS 0.000101197 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.71D-05 DEPred=-2.79D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 5.9031D-01 2.0679D-01 Trust test= 9.70D-01 RLast= 6.89D-02 DXMaxT set to 3.51D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00262 0.00347 0.00367 0.00382 0.00418 Eigenvalues --- 0.00728 0.01161 0.03194 0.03801 0.04435 Eigenvalues --- 0.04763 0.04902 0.05527 0.05587 0.05591 Eigenvalues --- 0.05606 0.05752 0.05780 0.06216 0.07221 Eigenvalues --- 0.08346 0.09005 0.12694 0.15720 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16151 0.16474 0.17165 Eigenvalues --- 0.17785 0.19816 0.22947 0.26376 0.27016 Eigenvalues --- 0.29114 0.29454 0.29729 0.30800 0.33672 Eigenvalues --- 0.33869 0.33925 0.34030 0.34065 0.34116 Eigenvalues --- 0.34165 0.34192 0.34238 0.34288 0.34505 Eigenvalues --- 0.35043 0.37137 0.39923 0.52424 0.56828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.37848190D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69231 0.12232 0.11248 0.07289 Iteration 1 RMS(Cart)= 0.00523371 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001511 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 2.05876 0.00005 -0.00019 0.00046 0.00027 2.05902 R2 2.05676 0.00000 -0.00027 0.00049 0.00023 2.05699 R3 2.05901 0.00005 -0.00014 0.00042 0.00028 2.05929 R4 2.87113 -0.00011 -0.00074 0.00069 -0.00005 2.87108 R5 2.88499 0.00017 -0.00054 0.00113 0.00059 2.88558 R6 2.86591 -0.00007 -0.00061 0.00062 0.00001 2.86592 R7 2.80805 -0.00010 0.00101 -0.00141 -0.00039 2.80766 R8 2.05968 0.00007 -0.00017 0.00048 0.00031 2.05998 R9 2.06358 0.00004 -0.00015 0.00042 0.00027 2.06385 R10 2.87717 0.00009 -0.00055 0.00093 0.00038 2.87755 R11 2.07124 0.00001 -0.00046 0.00071 0.00025 2.07149 R12 2.87345 -0.00011 -0.00067 0.00064 -0.00002 2.87343 R13 2.69336 -0.00002 0.00048 -0.00049 -0.00001 2.69335 R14 2.05989 0.00004 -0.00017 0.00043 0.00026 2.06014 R15 2.06256 0.00004 -0.00018 0.00042 0.00025 2.06281 R16 2.06135 0.00004 -0.00025 0.00054 0.00029 2.06164 R17 2.05901 0.00006 -0.00020 0.00052 0.00031 2.05933 R18 2.05697 0.00002 -0.00008 0.00026 0.00018 2.05715 R19 2.05422 -0.00004 -0.00033 0.00046 0.00013 2.05435 R20 2.44993 0.00071 0.00062 0.00055 0.00117 2.45110 R21 1.80882 0.00016 -0.00028 0.00084 0.00056 1.80938 A1 1.90016 0.00004 0.00022 -0.00023 -0.00001 1.90016 A2 1.89293 0.00003 0.00007 0.00010 0.00017 1.89310 A3 1.92966 -0.00007 -0.00009 -0.00036 -0.00045 1.92921 A4 1.89750 0.00004 0.00015 0.00014 0.00029 1.89779 A5 1.93329 -0.00004 -0.00021 0.00009 -0.00012 1.93317 A6 1.90956 0.00000 -0.00012 0.00026 0.00013 1.90969 A7 1.93256 -0.00008 -0.00008 -0.00041 -0.00048 1.93207 A8 1.95187 -0.00016 -0.00023 -0.00024 -0.00047 1.95140 A9 1.88250 0.00013 -0.00007 0.00022 0.00015 1.88265 A10 2.00239 0.00025 0.00064 0.00060 0.00125 2.00364 A11 1.89134 -0.00011 -0.00010 -0.00039 -0.00049 1.89085 A12 1.79354 -0.00002 -0.00022 0.00024 0.00003 1.79356 A13 1.86946 -0.00015 -0.00046 -0.00054 -0.00100 1.86846 A14 1.88924 -0.00001 0.00008 0.00057 0.00065 1.88990 A15 2.03998 0.00025 0.00056 -0.00005 0.00051 2.04048 A16 1.87148 0.00004 0.00024 -0.00026 -0.00003 1.87145 A17 1.90212 -0.00006 -0.00041 -0.00023 -0.00064 1.90148 A18 1.88512 -0.00008 -0.00002 0.00049 0.00047 1.88559 A19 1.90348 0.00001 0.00024 0.00008 0.00032 1.90379 A20 1.94171 -0.00008 -0.00026 -0.00031 -0.00056 1.94114 A21 1.87339 0.00011 0.00048 -0.00051 -0.00003 1.87336 A22 1.90089 0.00001 0.00024 -0.00049 -0.00025 1.90064 A23 1.90897 0.00004 -0.00009 0.00111 0.00102 1.90999 A24 1.93494 -0.00010 -0.00060 0.00016 -0.00044 1.93450 A25 1.93162 -0.00006 -0.00006 -0.00025 -0.00031 1.93131 A26 1.93339 -0.00005 -0.00011 -0.00022 -0.00033 1.93306 A27 1.92569 0.00004 -0.00007 0.00045 0.00038 1.92607 A28 1.88266 0.00005 0.00000 0.00021 0.00021 1.88287 A29 1.89926 0.00001 0.00012 -0.00007 0.00005 1.89930 A30 1.89000 0.00001 0.00013 -0.00012 0.00001 1.89001 A31 1.92233 -0.00006 -0.00040 0.00017 -0.00024 1.92210 A32 1.91102 0.00001 -0.00006 0.00010 0.00005 1.91107 A33 1.94387 0.00001 -0.00009 0.00013 0.00004 1.94392 A34 1.90136 0.00003 -0.00010 0.00038 0.00028 1.90164 A35 1.90581 0.00000 0.00060 -0.00102 -0.00042 1.90539 A36 1.87850 0.00002 0.00006 0.00024 0.00030 1.87880 A37 1.98276 -0.00027 -0.00035 -0.00122 -0.00157 1.98119 A38 1.89734 -0.00008 -0.00082 0.00036 -0.00046 1.89689 D1 3.06353 -0.00009 0.00129 -0.00337 -0.00208 3.06145 D2 -0.96286 0.00004 0.00191 -0.00309 -0.00118 -0.96403 D3 0.99679 0.00001 0.00150 -0.00280 -0.00130 0.99548 D4 0.95555 -0.00007 0.00122 -0.00291 -0.00169 0.95386 D5 -3.07084 0.00006 0.00184 -0.00263 -0.00079 -3.07163 D6 -1.11120 0.00003 0.00142 -0.00234 -0.00092 -1.11211 D7 -1.13600 -0.00009 0.00124 -0.00331 -0.00206 -1.13806 D8 1.12080 0.00004 0.00187 -0.00302 -0.00116 1.11964 D9 3.08044 0.00001 0.00145 -0.00274 -0.00129 3.07915 D10 -1.00750 -0.00003 0.00115 0.00189 0.00304 -1.00447 D11 1.00534 -0.00007 0.00123 0.00158 0.00282 1.00816 D12 3.13722 -0.00001 0.00167 0.00266 0.00433 3.14155 D13 3.04619 0.00006 0.00100 0.00207 0.00307 3.04926 D14 -1.22415 0.00003 0.00108 0.00177 0.00285 -1.22130 D15 0.90773 0.00009 0.00152 0.00285 0.00436 0.91209 D16 1.05387 0.00001 0.00096 0.00168 0.00264 1.05651 D17 3.06671 -0.00002 0.00105 0.00138 0.00242 3.06914 D18 -1.08460 0.00004 0.00148 0.00245 0.00394 -1.08066 D19 0.90809 0.00004 0.00039 -0.00380 -0.00342 0.90467 D20 -1.18235 0.00003 0.00080 -0.00444 -0.00364 -1.18600 D21 3.02530 -0.00001 0.00081 -0.00489 -0.00408 3.02122 D22 3.12776 -0.00001 0.00063 -0.00407 -0.00344 3.12432 D23 1.03732 -0.00002 0.00104 -0.00471 -0.00367 1.03365 D24 -1.03821 -0.00005 0.00105 -0.00516 -0.00410 -1.04232 D25 -1.10665 -0.00004 0.00069 -0.00409 -0.00340 -1.11004 D26 3.08610 -0.00004 0.00110 -0.00472 -0.00362 3.08247 D27 1.01057 -0.00008 0.00111 -0.00517 -0.00406 1.00651 D28 1.06361 0.00007 0.00284 0.00369 0.00653 1.07015 D29 -1.02936 0.00015 0.00303 0.00427 0.00730 -1.02206 D30 3.12781 -0.00007 0.00244 0.00363 0.00608 3.13389 D31 0.66943 -0.00003 0.00038 -0.00660 -0.00623 0.66320 D32 2.76652 -0.00006 0.00067 -0.00735 -0.00669 2.75983 D33 -1.39699 -0.00015 0.00009 -0.00768 -0.00759 -1.40458 D34 -1.45203 0.00004 0.00092 -0.00566 -0.00474 -1.45677 D35 0.64506 0.00001 0.00120 -0.00640 -0.00520 0.63986 D36 2.76474 -0.00008 0.00063 -0.00673 -0.00610 2.75863 D37 2.80345 0.00006 0.00087 -0.00549 -0.00462 2.79883 D38 -1.38265 0.00003 0.00115 -0.00623 -0.00508 -1.38773 D39 0.73702 -0.00006 0.00058 -0.00656 -0.00598 0.73104 D40 -1.11200 0.00002 0.00046 -0.00056 -0.00010 -1.11210 D41 3.08381 0.00003 0.00057 -0.00052 0.00006 3.08387 D42 0.99112 0.00002 0.00053 -0.00051 0.00001 0.99113 D43 0.98662 -0.00001 0.00075 -0.00097 -0.00022 0.98640 D44 -1.10076 -0.00001 0.00086 -0.00093 -0.00007 -1.10083 D45 3.08974 -0.00001 0.00082 -0.00093 -0.00011 3.08963 D46 3.08783 -0.00001 0.00042 0.00019 0.00061 3.08843 D47 1.00045 -0.00001 0.00053 0.00023 0.00076 1.00121 D48 -1.09224 -0.00001 0.00048 0.00023 0.00072 -1.09152 D49 3.13629 0.00005 0.00084 -0.00068 0.00015 3.13644 D50 1.07342 -0.00005 0.00033 -0.00109 -0.00076 1.07266 D51 -1.02298 -0.00002 0.00047 -0.00130 -0.00082 -1.02381 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.027518 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-4.105543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.070026 0.477955 0.732058 2 6 0 2.108056 0.240956 1.185543 3 1 0 2.158907 -0.756696 1.617936 4 1 0 1.916132 0.958613 1.982816 5 6 0 0.996952 0.324302 0.152684 6 6 0 -0.334810 -0.116520 0.755813 7 1 0 -0.196633 -1.131591 1.128438 8 1 0 -0.547174 0.518611 1.618532 9 6 0 -1.549971 -0.087679 -0.161393 10 1 0 -1.249096 -0.409933 -1.165009 11 6 0 -2.644363 -1.013541 0.345726 12 1 0 -2.307047 -2.050159 0.334191 13 1 0 -3.533152 -0.943274 -0.284106 14 1 0 -2.925336 -0.746146 1.365424 15 6 0 0.967490 1.675530 -0.535304 16 1 0 1.956580 1.921677 -0.920874 17 1 0 0.665839 2.440133 0.178441 18 1 0 0.252027 1.688010 -1.353703 19 8 0 1.336590 -0.602225 -0.958009 20 8 0 1.425902 -1.842320 -0.588460 21 8 0 -2.010285 1.260164 -0.214218 22 1 0 -2.773373 1.301284 -0.791087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089588 0.000000 3 H 1.771801 1.088512 0.000000 4 H 1.768304 1.089729 1.770413 0.000000 5 C 2.157990 1.519308 2.160014 2.143974 0.000000 6 C 3.456425 2.506003 2.715088 2.779961 1.526984 7 H 3.663171 2.683047 2.434897 3.092360 2.120464 8 H 3.724463 2.704592 2.991535 2.528672 2.137941 9 C 4.739469 3.911956 4.167658 4.207876 2.599075 10 H 4.800211 4.149606 4.413560 4.669088 2.705577 11 C 5.918451 4.986436 4.975529 5.231402 3.884104 12 H 5.955046 5.046499 4.823463 5.441131 4.072766 13 H 6.830405 5.948571 6.004341 6.200870 4.724338 14 H 6.151743 5.132423 5.090521 5.169834 4.242752 15 C 2.731493 2.514003 3.460006 2.784748 1.516579 16 H 2.460951 2.699030 3.695967 3.059501 2.150586 17 H 3.152261 2.816136 3.810658 2.648377 2.141737 18 H 3.708875 3.462164 4.294580 3.799161 2.164211 19 O 2.651022 2.429184 2.708424 3.379428 1.485747 20 O 3.135377 2.820011 2.565942 3.833668 2.329709 21 O 5.226553 4.467533 4.980630 4.509395 3.170793 22 H 6.094519 5.372124 5.862258 5.459251 4.007562 6 7 8 9 10 6 C 0.000000 7 H 1.090097 0.000000 8 H 1.092141 1.756768 0.000000 9 C 1.522733 2.141247 2.131037 0.000000 10 H 2.147457 2.624570 3.017116 1.096184 0.000000 11 C 2.511345 2.572539 2.892356 1.520554 2.143230 12 H 2.794002 2.434839 3.368273 2.161041 2.461138 13 H 3.463285 3.628098 3.830561 2.163355 2.505464 14 H 2.734754 2.765962 2.705426 2.157864 3.053835 15 C 2.564061 3.464556 2.876053 3.096179 3.107883 16 H 3.495139 4.261274 3.832227 4.112204 3.971444 17 H 2.805553 3.795202 2.690262 3.378629 3.687101 18 H 2.837386 3.783182 3.292475 2.796761 2.586569 19 O 2.442677 2.642776 3.382810 3.038353 2.601076 20 O 2.808125 2.466880 3.786534 3.480944 3.088650 21 O 2.375592 3.288244 2.459587 1.425258 2.067036 22 H 3.217089 4.030266 3.372655 1.955108 2.321961 11 12 13 14 15 11 C 0.000000 12 H 1.090180 0.000000 13 H 1.091591 1.763751 0.000000 14 H 1.090975 1.773745 1.768967 0.000000 15 C 4.588333 5.035809 5.213157 4.963000 0.000000 16 H 5.602541 5.960637 6.224996 6.014777 1.089749 17 H 4.786782 5.387488 5.412292 4.945487 1.088597 18 H 4.309932 4.834434 4.732364 4.838843 1.087115 19 O 4.209144 4.128242 4.927965 4.856239 2.345865 20 O 4.257539 3.850895 5.049072 4.894132 3.547990 21 O 2.425968 3.368539 2.679392 2.712538 3.023701 22 H 2.582131 3.565933 2.423289 2.977516 3.768228 16 17 18 19 20 16 H 0.000000 17 H 1.772937 0.000000 18 H 1.774103 1.756244 0.000000 19 O 2.599201 3.316228 2.564766 0.000000 20 O 3.815729 4.416473 3.798264 1.297065 0.000000 21 O 4.083257 2.950957 2.568956 3.901703 4.644658 22 H 4.772232 3.750352 3.101474 4.532439 5.249497 21 22 21 O 0.000000 22 H 0.957482 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.068446 0.513754 0.717285 2 6 0 2.109207 0.268659 1.172250 3 1 0 2.170624 -0.726613 1.608736 4 1 0 1.910223 0.987578 1.966649 5 6 0 0.996801 0.336188 0.139637 6 6 0 -0.330021 -0.115938 0.745281 7 1 0 -0.181131 -1.127969 1.122026 8 1 0 -0.548555 0.520518 1.605477 9 6 0 -1.545857 -0.103513 -0.171400 10 1 0 -1.242134 -0.426777 -1.173833 11 6 0 -2.630331 -1.038581 0.340115 12 1 0 -2.282273 -2.071680 0.332688 13 1 0 -3.520104 -0.980154 -0.289537 14 1 0 -2.913575 -0.769901 1.358844 15 6 0 0.952976 1.684178 -0.553916 16 1 0 1.939272 1.938983 -0.941018 17 1 0 0.643744 2.448555 0.156821 18 1 0 0.237029 1.685841 -1.371984 19 8 0 1.345509 -0.591352 -0.967395 20 8 0 1.447873 -1.828912 -0.592769 21 8 0 -2.020170 1.239247 -0.229556 22 1 0 -2.783921 1.270054 -0.806190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2602249 1.1389034 0.9495549 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8619163636 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8470900198 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000100 -0.000372 0.001288 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051132163 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000039816 -0.000006353 0.000014349 2 6 0.000006515 0.000036830 0.000043637 3 1 -0.000014513 0.000065879 -0.000039748 4 1 0.000005285 -0.000023490 -0.000047315 5 6 0.000003825 -0.000100258 -0.000130845 6 6 0.000035659 -0.000042899 0.000095662 7 1 0.000019213 0.000090097 -0.000012114 8 1 -0.000001034 -0.000014571 -0.000095650 9 6 -0.000005825 0.000037612 0.000057596 10 1 -0.000046352 0.000051808 0.000081103 11 6 -0.000016339 -0.000021424 -0.000006692 12 1 -0.000005908 0.000051226 -0.000006933 13 1 0.000028274 -0.000001516 0.000023938 14 1 0.000028313 -0.000006005 -0.000065117 15 6 -0.000062410 0.000046150 0.000156487 16 1 -0.000059899 -0.000011776 0.000008764 17 1 0.000011068 -0.000024958 -0.000033666 18 1 -0.000041860 -0.000043213 0.000006180 19 8 -0.000035034 0.000153534 0.000095985 20 8 0.000080924 -0.000241566 -0.000061177 21 8 -0.000015610 0.000003039 -0.000143021 22 1 0.000125525 0.000001854 0.000058578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241566 RMS 0.000065139 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 0.000341711 RMS 0.000079054 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-06 DEPred=-4.11D-06 R= 2.73D-01 Trust test= 2.73D-01 RLast= 2.65D-02 DXMaxT set to 3.51D-01 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.00265 0.00349 0.00367 0.00397 0.00442 Eigenvalues --- 0.00731 0.01155 0.03383 0.03887 0.04427 Eigenvalues --- 0.04772 0.05120 0.05480 0.05586 0.05593 Eigenvalues --- 0.05606 0.05750 0.05781 0.06491 0.07249 Eigenvalues --- 0.08369 0.09016 0.12668 0.15715 0.15823 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16069 0.16103 0.16682 0.17319 Eigenvalues --- 0.18572 0.19855 0.24921 0.26129 0.29030 Eigenvalues --- 0.29453 0.29664 0.30482 0.32618 0.33447 Eigenvalues --- 0.33801 0.33977 0.34038 0.34096 0.34114 Eigenvalues --- 0.34165 0.34200 0.34270 0.34457 0.34968 Eigenvalues --- 0.35337 0.37094 0.39546 0.49700 0.56748 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.27980668D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56742 0.40020 0.00975 0.00752 0.01511 Iteration 1 RMS(Cart)= 0.00257138 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00004 -0.00013 0.00007 -0.00006 2.05897 R2 2.05699 -0.00008 -0.00012 -0.00002 -0.00014 2.05685 R3 2.05929 -0.00005 -0.00012 0.00005 -0.00007 2.05922 R4 2.87108 -0.00005 -0.00008 -0.00010 -0.00018 2.87090 R5 2.88558 -0.00018 -0.00035 0.00013 -0.00022 2.88536 R6 2.86592 -0.00009 -0.00009 -0.00012 -0.00021 2.86570 R7 2.80766 0.00004 0.00032 -0.00034 -0.00002 2.80764 R8 2.05998 -0.00009 -0.00014 0.00002 -0.00012 2.05986 R9 2.06385 -0.00008 -0.00012 -0.00001 -0.00013 2.06372 R10 2.87755 -0.00007 -0.00025 0.00018 -0.00007 2.87748 R11 2.07149 -0.00010 -0.00016 -0.00001 -0.00017 2.07132 R12 2.87343 -0.00006 -0.00008 -0.00011 -0.00019 2.87325 R13 2.69335 -0.00003 0.00009 -0.00016 -0.00008 2.69327 R14 2.06014 -0.00005 -0.00012 0.00004 -0.00008 2.06006 R15 2.06281 -0.00004 -0.00012 0.00007 -0.00005 2.06276 R16 2.06164 -0.00007 -0.00015 0.00004 -0.00011 2.06154 R17 2.05933 -0.00006 -0.00015 0.00007 -0.00008 2.05925 R18 2.05715 -0.00004 -0.00008 0.00000 -0.00007 2.05708 R19 2.05435 0.00002 -0.00008 0.00008 0.00000 2.05435 R20 2.45110 0.00022 -0.00036 0.00071 0.00035 2.45145 R21 1.80938 -0.00014 -0.00025 0.00014 -0.00011 1.80926 A1 1.90016 0.00001 0.00003 0.00003 0.00006 1.90022 A2 1.89310 0.00000 -0.00006 0.00010 0.00004 1.89314 A3 1.92921 0.00000 0.00017 -0.00026 -0.00009 1.92912 A4 1.89779 0.00002 -0.00010 0.00024 0.00014 1.89792 A5 1.93317 -0.00002 0.00003 -0.00013 -0.00011 1.93306 A6 1.90969 -0.00001 -0.00007 0.00004 -0.00003 1.90966 A7 1.93207 0.00011 0.00021 -0.00007 0.00014 1.93221 A8 1.95140 0.00007 0.00022 -0.00048 -0.00027 1.95113 A9 1.88265 -0.00006 -0.00008 0.00048 0.00039 1.88304 A10 2.00364 -0.00024 -0.00045 -0.00048 -0.00092 2.00272 A11 1.89085 0.00008 0.00016 0.00036 0.00052 1.89137 A12 1.79356 0.00005 -0.00007 0.00033 0.00027 1.79383 A13 1.86846 0.00011 0.00039 -0.00002 0.00037 1.86882 A14 1.88990 0.00007 -0.00028 0.00006 -0.00021 1.88968 A15 2.04048 -0.00032 -0.00020 -0.00044 -0.00064 2.03984 A16 1.87145 -0.00004 0.00006 0.00016 0.00023 1.87168 A17 1.90148 0.00014 0.00023 0.00046 0.00069 1.90216 A18 1.88559 0.00005 -0.00019 -0.00017 -0.00036 1.88524 A19 1.90379 0.00000 -0.00008 0.00001 -0.00007 1.90372 A20 1.94114 0.00006 0.00020 0.00001 0.00021 1.94136 A21 1.87336 -0.00008 0.00002 -0.00001 0.00000 1.87337 A22 1.90064 -0.00003 0.00017 -0.00028 -0.00011 1.90053 A23 1.90999 -0.00003 -0.00044 0.00016 -0.00029 1.90970 A24 1.93450 0.00007 0.00012 0.00011 0.00023 1.93473 A25 1.93131 -0.00001 0.00012 -0.00024 -0.00012 1.93119 A26 1.93306 0.00001 0.00011 -0.00012 -0.00001 1.93305 A27 1.92607 -0.00002 -0.00016 0.00012 -0.00003 1.92603 A28 1.88287 0.00001 -0.00009 0.00016 0.00007 1.88294 A29 1.89930 0.00002 0.00000 0.00006 0.00006 1.89937 A30 1.89001 0.00001 0.00001 0.00002 0.00004 1.89004 A31 1.92210 0.00003 0.00005 -0.00002 0.00003 1.92213 A32 1.91107 0.00002 -0.00005 0.00018 0.00013 1.91120 A33 1.94392 -0.00008 -0.00004 -0.00030 -0.00033 1.94359 A34 1.90164 -0.00001 -0.00013 0.00024 0.00012 1.90175 A35 1.90539 0.00003 0.00027 -0.00026 0.00001 1.90540 A36 1.87880 0.00002 -0.00012 0.00017 0.00005 1.87885 A37 1.98119 0.00034 0.00050 0.00017 0.00066 1.98185 A38 1.89689 0.00001 0.00004 -0.00008 -0.00004 1.89685 D1 3.06145 0.00010 0.00104 -0.00074 0.00030 3.06175 D2 -0.96403 -0.00008 0.00079 -0.00184 -0.00105 -0.96509 D3 0.99548 -0.00002 0.00077 -0.00142 -0.00065 0.99484 D4 0.95386 0.00010 0.00087 -0.00052 0.00035 0.95421 D5 -3.07163 -0.00008 0.00062 -0.00162 -0.00100 -3.07263 D6 -1.11211 -0.00002 0.00061 -0.00120 -0.00059 -1.11270 D7 -1.13806 0.00010 0.00103 -0.00076 0.00027 -1.13779 D8 1.11964 -0.00009 0.00078 -0.00185 -0.00108 1.11856 D9 3.07915 -0.00002 0.00076 -0.00143 -0.00067 3.07848 D10 -1.00447 -0.00003 -0.00106 -0.00093 -0.00200 -1.00646 D11 1.00816 0.00002 -0.00093 -0.00072 -0.00165 1.00651 D12 3.14155 -0.00008 -0.00154 -0.00121 -0.00275 3.13880 D13 3.04926 -0.00001 -0.00118 0.00020 -0.00098 3.04828 D14 -1.22130 0.00004 -0.00104 0.00041 -0.00063 -1.22193 D15 0.91209 -0.00006 -0.00165 -0.00008 -0.00173 0.91036 D16 1.05651 0.00001 -0.00095 -0.00018 -0.00113 1.05538 D17 3.06914 0.00006 -0.00081 0.00003 -0.00078 3.06836 D18 -1.08066 -0.00004 -0.00142 -0.00046 -0.00188 -1.08254 D19 0.90467 0.00001 0.00155 -0.00108 0.00048 0.90515 D20 -1.18600 -0.00001 0.00171 -0.00148 0.00023 -1.18577 D21 3.02122 0.00001 0.00191 -0.00162 0.00029 3.02151 D22 3.12432 0.00001 0.00166 -0.00201 -0.00035 3.12397 D23 1.03365 -0.00001 0.00181 -0.00241 -0.00059 1.03305 D24 -1.04232 0.00001 0.00201 -0.00255 -0.00054 -1.04286 D25 -1.11004 0.00002 0.00159 -0.00160 -0.00001 -1.11005 D26 3.08247 0.00000 0.00175 -0.00200 -0.00026 3.08222 D27 1.00651 0.00002 0.00194 -0.00214 -0.00020 1.00631 D28 1.07015 0.00000 -0.00239 -0.00022 -0.00261 1.06754 D29 -1.02206 -0.00015 -0.00269 -0.00060 -0.00329 -1.02535 D30 3.13389 0.00007 -0.00221 -0.00040 -0.00261 3.13128 D31 0.66320 0.00004 0.00296 -0.00008 0.00287 0.66608 D32 2.75983 0.00004 0.00324 -0.00041 0.00283 2.76266 D33 -1.40458 0.00012 0.00352 -0.00027 0.00325 -1.40133 D34 -1.45677 0.00000 0.00239 -0.00010 0.00229 -1.45448 D35 0.63986 0.00001 0.00267 -0.00043 0.00224 0.64211 D36 2.75863 0.00009 0.00296 -0.00029 0.00266 2.76130 D37 2.79883 -0.00006 0.00230 -0.00045 0.00185 2.80068 D38 -1.38773 -0.00005 0.00258 -0.00077 0.00181 -1.38593 D39 0.73104 0.00003 0.00286 -0.00064 0.00223 0.73327 D40 -1.11210 -0.00001 0.00008 -0.00016 -0.00008 -1.11218 D41 3.08387 -0.00001 0.00004 -0.00013 -0.00009 3.08377 D42 0.99113 -0.00001 0.00005 -0.00016 -0.00011 0.99103 D43 0.98640 0.00001 0.00021 -0.00032 -0.00010 0.98629 D44 -1.10083 0.00001 0.00017 -0.00029 -0.00011 -1.10094 D45 3.08963 0.00001 0.00019 -0.00031 -0.00013 3.08950 D46 3.08843 0.00000 -0.00016 -0.00023 -0.00038 3.08805 D47 1.00121 0.00000 -0.00019 -0.00020 -0.00039 1.00082 D48 -1.09152 0.00000 -0.00018 -0.00023 -0.00041 -1.09193 D49 3.13644 -0.00006 0.00005 -0.00114 -0.00109 3.13535 D50 1.07266 0.00000 0.00037 -0.00123 -0.00086 1.07181 D51 -1.02381 0.00001 0.00038 -0.00106 -0.00069 -1.02449 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.012479 0.001800 NO RMS Displacement 0.002572 0.001200 NO Predicted change in Energy=-1.518893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069703 0.479863 0.731749 2 6 0 2.108133 0.241730 1.185416 3 1 0 2.160306 -0.755643 1.618111 4 1 0 1.915214 0.959476 1.982317 5 6 0 0.996983 0.323083 0.152588 6 6 0 -0.334241 -0.118843 0.755802 7 1 0 -0.195923 -1.134225 1.127339 8 1 0 -0.546390 0.515562 1.619020 9 6 0 -1.549441 -0.088125 -0.161231 10 1 0 -1.249253 -0.411327 -1.164650 11 6 0 -2.645572 -1.011654 0.346091 12 1 0 -2.310194 -2.048860 0.334738 13 1 0 -3.534209 -0.939770 -0.283724 14 1 0 -2.925938 -0.743477 1.365688 15 6 0 0.965044 1.674492 -0.534683 16 1 0 1.953559 1.922518 -0.920406 17 1 0 0.662081 2.438273 0.179328 18 1 0 0.249385 1.685757 -1.352928 19 8 0 1.337847 -0.602633 -0.958391 20 8 0 1.432506 -1.842661 -0.589304 21 8 0 -2.006952 1.260595 -0.214947 22 1 0 -2.769388 1.303022 -0.792482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089558 0.000000 3 H 1.771755 1.088440 0.000000 4 H 1.768274 1.089692 1.770409 0.000000 5 C 2.157817 1.519212 2.159798 2.143840 0.000000 6 C 3.456278 2.505947 2.715116 2.779776 1.526867 7 H 3.664162 2.684269 2.436390 3.093779 2.120592 8 H 3.723526 2.703606 2.990345 2.527555 2.137631 9 C 4.738830 3.911535 4.168196 4.206673 2.598432 10 H 4.800409 4.149860 4.414454 4.668656 2.705559 11 C 5.919267 4.987299 4.977955 5.230999 3.884221 12 H 5.957797 5.048968 4.827507 5.442304 4.073906 13 H 6.830680 5.948978 6.006528 6.199862 4.724073 14 H 6.151922 5.132738 5.092518 5.168852 4.242460 15 C 2.731406 2.513603 3.459586 2.783768 1.516466 16 H 2.461025 2.698782 3.695857 3.058549 2.150476 17 H 3.152329 2.815684 3.809970 2.647254 2.141705 18 H 3.708672 3.461697 4.294081 3.798201 2.163877 19 O 2.650980 2.429444 2.708914 3.379542 1.485737 20 O 3.133642 2.819715 2.565928 3.833825 2.330350 21 O 5.222853 4.464641 4.979091 4.505777 3.168222 22 H 6.090636 5.369230 5.860967 5.455550 4.004870 6 7 8 9 10 6 C 0.000000 7 H 1.090033 0.000000 8 H 1.092072 1.756808 0.000000 9 C 1.522697 2.141670 2.130691 0.000000 10 H 2.147308 2.623985 3.016945 1.096093 0.000000 11 C 2.511419 2.574131 2.891246 1.520456 2.142997 12 H 2.794039 2.436168 3.366994 2.160837 2.460746 13 H 3.463283 3.629472 3.829554 2.163240 2.505255 14 H 2.734780 2.768117 2.703998 2.157711 3.053556 15 C 2.563112 3.463965 2.875063 3.093366 3.106543 16 H 3.494404 4.261128 3.831182 4.109749 3.970453 17 H 2.804250 3.794422 2.688853 3.374832 3.685063 18 H 2.836185 3.781842 3.291670 2.793309 2.584401 19 O 2.443029 2.642974 3.382862 3.039180 2.602351 20 O 2.811095 2.469925 3.788659 3.486209 3.093796 21 O 2.375535 3.288878 2.460030 1.425217 2.066728 22 H 3.216959 4.030956 3.373004 1.955003 2.321273 11 12 13 14 15 11 C 0.000000 12 H 1.090139 0.000000 13 H 1.091563 1.763743 0.000000 14 H 1.090919 1.773704 1.768922 0.000000 15 C 4.585596 5.034524 5.209666 4.959609 0.000000 16 H 5.600481 5.960438 6.222030 6.011926 1.089707 17 H 4.782298 5.384509 5.406887 4.940128 1.088559 18 H 4.306213 4.831877 4.727808 4.834742 1.087115 19 O 4.211484 4.131823 4.930088 4.858091 2.346020 20 O 4.265707 3.860593 5.057356 4.901656 3.548503 21 O 2.426049 3.368472 2.679337 2.712793 3.017664 22 H 2.582519 3.566034 2.423613 2.978316 3.761706 16 17 18 19 20 16 H 0.000000 17 H 1.772945 0.000000 18 H 1.774075 1.756247 0.000000 19 O 2.599410 3.316349 2.564593 0.000000 20 O 3.815455 4.417097 3.799031 1.297249 0.000000 21 O 4.076943 2.943826 2.562581 3.900257 4.647602 22 H 4.765120 3.742751 3.094120 4.530830 5.252858 21 22 21 O 0.000000 22 H 0.957422 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.066402 0.519777 0.717641 2 6 0 2.107755 0.272604 1.172656 3 1 0 2.171563 -0.722118 1.609871 4 1 0 1.906725 0.991691 1.966336 5 6 0 0.995503 0.336392 0.139779 6 6 0 -0.330381 -0.118155 0.745370 7 1 0 -0.180239 -1.130166 1.121486 8 1 0 -0.549660 0.517678 1.605751 9 6 0 -1.546063 -0.105674 -0.171454 10 1 0 -1.242383 -0.429948 -1.173475 11 6 0 -2.631319 -1.039504 0.340372 12 1 0 -2.283966 -2.072801 0.333646 13 1 0 -3.520872 -0.980774 -0.289515 14 1 0 -2.914538 -0.769948 1.358817 15 6 0 0.947774 1.684197 -0.553627 16 1 0 1.933266 1.941884 -0.940750 17 1 0 0.636156 2.447665 0.156986 18 1 0 0.231847 1.683455 -1.371714 19 8 0 1.346804 -0.590369 -0.967071 20 8 0 1.455888 -1.827525 -0.592371 21 8 0 -2.019161 1.237403 -0.231179 22 1 0 -2.782168 1.268375 -0.808688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2611021 1.1384468 0.9494366 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8698171058 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8549889288 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 0.000178 -0.000662 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051133731 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000017247 -0.000006978 0.000014262 2 6 0.000022012 -0.000016973 0.000019406 3 1 0.000007939 0.000027954 -0.000002540 4 1 0.000000583 -0.000015677 -0.000033020 5 6 0.000035179 -0.000050286 -0.000038316 6 6 0.000003252 -0.000024766 -0.000001327 7 1 -0.000005715 0.000022649 -0.000013375 8 1 0.000004647 -0.000010435 -0.000030979 9 6 0.000011297 -0.000013588 0.000027383 10 1 -0.000009949 0.000015773 0.000026183 11 6 -0.000018386 -0.000006944 0.000001784 12 1 -0.000008548 0.000022217 -0.000000140 13 1 0.000015006 -0.000006510 0.000017234 14 1 0.000008987 -0.000006142 -0.000030168 15 6 0.000000712 0.000038040 -0.000004206 16 1 -0.000024351 -0.000000304 0.000006517 17 1 0.000001914 -0.000024857 -0.000027255 18 1 0.000016824 0.000004649 0.000007634 19 8 -0.000031109 0.000070814 0.000072864 20 8 -0.000002340 -0.000014407 0.000002804 21 8 -0.000078275 -0.000008539 -0.000049049 22 1 0.000067567 0.000004312 0.000034303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078275 RMS 0.000026375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098861 RMS 0.000016413 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.57D-06 DEPred=-1.52D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.9031D-01 3.2475D-02 Trust test= 1.03D+00 RLast= 1.08D-02 DXMaxT set to 3.51D-01 ITU= 1 0 1 0 0 1 0 Eigenvalues --- 0.00260 0.00324 0.00367 0.00393 0.00438 Eigenvalues --- 0.00751 0.01122 0.03369 0.03954 0.04419 Eigenvalues --- 0.04792 0.05070 0.05468 0.05591 0.05601 Eigenvalues --- 0.05606 0.05746 0.05777 0.06465 0.07246 Eigenvalues --- 0.08423 0.09008 0.12643 0.15667 0.15938 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16014 0.16107 0.16384 0.16677 0.17248 Eigenvalues --- 0.18524 0.19853 0.24215 0.27194 0.29033 Eigenvalues --- 0.29450 0.29646 0.31114 0.33332 0.33705 Eigenvalues --- 0.33908 0.34014 0.34050 0.34113 0.34138 Eigenvalues --- 0.34187 0.34200 0.34290 0.34440 0.35045 Eigenvalues --- 0.35795 0.37113 0.39770 0.52929 0.54930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.71773533D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00544 -0.00869 -0.00672 0.01115 -0.00119 Iteration 1 RMS(Cart)= 0.00060376 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 -0.00002 -0.00001 -0.00005 -0.00005 2.05891 R2 2.05685 -0.00003 -0.00001 -0.00005 -0.00007 2.05679 R3 2.05922 -0.00004 -0.00001 -0.00009 -0.00010 2.05912 R4 2.87090 0.00001 0.00000 0.00004 0.00004 2.87094 R5 2.88536 0.00001 -0.00001 0.00005 0.00004 2.88540 R6 2.86570 0.00002 0.00000 0.00008 0.00008 2.86579 R7 2.80764 -0.00010 0.00000 -0.00047 -0.00047 2.80717 R8 2.05986 -0.00003 -0.00001 -0.00007 -0.00008 2.05979 R9 2.06372 -0.00003 -0.00001 -0.00009 -0.00009 2.06362 R10 2.87748 -0.00001 0.00000 0.00001 0.00001 2.87749 R11 2.07132 -0.00003 -0.00001 -0.00007 -0.00007 2.07124 R12 2.87325 0.00000 0.00000 0.00000 0.00000 2.87324 R13 2.69327 0.00000 -0.00001 -0.00007 -0.00007 2.69320 R14 2.06006 -0.00002 -0.00001 -0.00006 -0.00006 2.06000 R15 2.06276 -0.00002 -0.00001 -0.00005 -0.00006 2.06270 R16 2.06154 -0.00003 -0.00001 -0.00007 -0.00008 2.06145 R17 2.05925 -0.00002 -0.00001 -0.00005 -0.00006 2.05919 R18 2.05708 -0.00004 -0.00001 -0.00010 -0.00011 2.05697 R19 2.05435 -0.00002 -0.00001 -0.00002 -0.00002 2.05432 R20 2.45145 0.00001 -0.00002 0.00007 0.00005 2.45150 R21 1.80926 -0.00007 -0.00001 -0.00011 -0.00013 1.80914 A1 1.90022 -0.00001 0.00000 -0.00004 -0.00004 1.90018 A2 1.89314 0.00000 0.00000 -0.00002 -0.00002 1.89312 A3 1.92912 0.00001 0.00001 0.00001 0.00001 1.92913 A4 1.89792 0.00000 0.00000 0.00003 0.00003 1.89796 A5 1.93306 0.00002 0.00000 0.00014 0.00014 1.93320 A6 1.90966 -0.00002 0.00000 -0.00013 -0.00013 1.90953 A7 1.93221 0.00001 0.00000 0.00005 0.00005 1.93227 A8 1.95113 0.00000 -0.00001 0.00002 0.00001 1.95115 A9 1.88304 0.00000 0.00003 0.00002 0.00005 1.88309 A10 2.00272 0.00000 -0.00002 -0.00009 -0.00011 2.00260 A11 1.89137 -0.00001 -0.00001 -0.00003 -0.00004 1.89133 A12 1.79383 0.00000 0.00001 0.00003 0.00004 1.79388 A13 1.86882 -0.00001 0.00000 0.00004 0.00005 1.86887 A14 1.88968 -0.00001 -0.00001 -0.00006 -0.00007 1.88962 A15 2.03984 0.00003 0.00000 0.00000 0.00000 2.03984 A16 1.87168 0.00001 0.00000 0.00007 0.00007 1.87175 A17 1.90216 -0.00001 0.00001 0.00005 0.00007 1.90223 A18 1.88524 -0.00001 -0.00001 -0.00010 -0.00011 1.88513 A19 1.90372 -0.00001 -0.00001 -0.00007 -0.00008 1.90364 A20 1.94136 0.00001 0.00001 0.00010 0.00011 1.94147 A21 1.87337 0.00001 0.00002 0.00004 0.00006 1.87342 A22 1.90053 0.00000 0.00000 -0.00006 -0.00006 1.90047 A23 1.90970 0.00000 -0.00002 -0.00008 -0.00009 1.90961 A24 1.93473 -0.00001 0.00000 0.00006 0.00006 1.93479 A25 1.93119 0.00000 0.00000 -0.00004 -0.00003 1.93116 A26 1.93305 0.00001 0.00001 0.00005 0.00006 1.93311 A27 1.92603 0.00000 -0.00001 0.00000 -0.00001 1.92602 A28 1.88294 0.00000 0.00000 0.00001 0.00001 1.88295 A29 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A30 1.89004 0.00000 0.00000 -0.00002 -0.00002 1.89002 A31 1.92213 0.00001 0.00000 0.00008 0.00008 1.92221 A32 1.91120 0.00000 0.00001 0.00001 0.00002 1.91122 A33 1.94359 0.00001 0.00000 0.00000 0.00000 1.94359 A34 1.90175 0.00000 0.00000 0.00005 0.00005 1.90180 A35 1.90540 -0.00001 0.00000 -0.00013 -0.00013 1.90527 A36 1.87885 -0.00001 -0.00001 -0.00002 -0.00002 1.87883 A37 1.98185 0.00000 0.00005 -0.00003 0.00002 1.98187 A38 1.89685 0.00001 0.00002 0.00007 0.00009 1.89694 D1 3.06175 0.00000 0.00002 -0.00063 -0.00061 3.06114 D2 -0.96509 0.00000 -0.00001 -0.00069 -0.00071 -0.96579 D3 0.99484 0.00001 0.00001 -0.00063 -0.00062 0.99421 D4 0.95421 -0.00001 0.00002 -0.00068 -0.00066 0.95354 D5 -3.07263 0.00000 -0.00002 -0.00074 -0.00076 -3.07339 D6 -1.11270 0.00000 0.00000 -0.00068 -0.00068 -1.11338 D7 -1.13779 -0.00001 0.00002 -0.00073 -0.00071 -1.13850 D8 1.11856 0.00000 -0.00002 -0.00079 -0.00081 1.11775 D9 3.07848 0.00000 0.00001 -0.00073 -0.00072 3.07776 D10 -1.00646 0.00000 -0.00010 -0.00037 -0.00046 -1.00692 D11 1.00651 0.00000 -0.00010 -0.00029 -0.00039 1.00612 D12 3.13880 0.00000 -0.00012 -0.00047 -0.00059 3.13821 D13 3.04828 0.00000 -0.00007 -0.00036 -0.00043 3.04785 D14 -1.22193 0.00000 -0.00007 -0.00029 -0.00036 -1.22229 D15 0.91036 0.00000 -0.00009 -0.00047 -0.00056 0.90980 D16 1.05538 0.00000 -0.00006 -0.00033 -0.00039 1.05499 D17 3.06836 0.00000 -0.00007 -0.00026 -0.00032 3.06803 D18 -1.08254 0.00000 -0.00009 -0.00044 -0.00052 -1.08306 D19 0.90515 0.00000 0.00003 -0.00093 -0.00090 0.90425 D20 -1.18577 -0.00001 0.00003 -0.00106 -0.00102 -1.18679 D21 3.02151 0.00000 0.00003 -0.00105 -0.00101 3.02050 D22 3.12397 0.00000 0.00001 -0.00092 -0.00091 3.12305 D23 1.03305 0.00000 0.00001 -0.00104 -0.00104 1.03202 D24 -1.04286 0.00000 0.00001 -0.00103 -0.00102 -1.04388 D25 -1.11005 -0.00001 0.00000 -0.00099 -0.00099 -1.11104 D26 3.08222 -0.00001 0.00000 -0.00111 -0.00111 3.08111 D27 1.00631 -0.00001 0.00000 -0.00110 -0.00110 1.00521 D28 1.06754 0.00000 0.00043 -0.00044 -0.00002 1.06752 D29 -1.02535 0.00000 0.00041 -0.00050 -0.00009 -1.02543 D30 3.13128 0.00000 0.00043 -0.00040 0.00004 3.13132 D31 0.66608 0.00000 0.00004 -0.00027 -0.00023 0.66585 D32 2.76266 0.00000 0.00004 -0.00033 -0.00029 2.76237 D33 -1.40133 0.00000 0.00006 -0.00017 -0.00011 -1.40144 D34 -1.45448 0.00000 0.00002 -0.00037 -0.00035 -1.45482 D35 0.64211 0.00000 0.00002 -0.00043 -0.00041 0.64170 D36 2.76130 0.00000 0.00004 -0.00027 -0.00023 2.76107 D37 2.80068 0.00000 0.00003 -0.00043 -0.00040 2.80027 D38 -1.38593 0.00000 0.00002 -0.00048 -0.00046 -1.38639 D39 0.73327 0.00000 0.00004 -0.00032 -0.00028 0.73299 D40 -1.11218 0.00001 0.00001 -0.00003 -0.00002 -1.11220 D41 3.08377 0.00000 0.00000 -0.00005 -0.00005 3.08373 D42 0.99103 0.00000 0.00000 -0.00005 -0.00005 0.99097 D43 0.98629 0.00000 0.00000 -0.00009 -0.00009 0.98620 D44 -1.10094 0.00000 -0.00001 -0.00011 -0.00012 -1.10106 D45 3.08950 0.00000 -0.00001 -0.00011 -0.00012 3.08938 D46 3.08805 -0.00001 -0.00003 -0.00018 -0.00021 3.08784 D47 1.00082 -0.00001 -0.00003 -0.00020 -0.00023 1.00059 D48 -1.09193 -0.00001 -0.00003 -0.00021 -0.00024 -1.09217 D49 3.13535 -0.00001 -0.00001 -0.00101 -0.00102 3.13432 D50 1.07181 -0.00001 0.00000 -0.00091 -0.00091 1.07090 D51 -1.02449 0.00000 0.00001 -0.00082 -0.00081 -1.02530 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002506 0.001800 NO RMS Displacement 0.000604 0.001200 YES Predicted change in Energy=-8.603408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069848 0.479401 0.731530 2 6 0 2.108260 0.241852 1.185395 3 1 0 2.160245 -0.755171 1.618834 4 1 0 1.915556 0.960238 1.981699 5 6 0 0.997042 0.322885 0.152581 6 6 0 -0.334164 -0.119072 0.755870 7 1 0 -0.195940 -1.134512 1.127164 8 1 0 -0.546118 0.515211 1.619162 9 6 0 -1.549515 -0.087884 -0.160957 10 1 0 -1.249413 -0.410564 -1.164526 11 6 0 -2.645627 -1.011699 0.345881 12 1 0 -2.310257 -2.048864 0.333839 13 1 0 -3.534330 -0.939421 -0.283743 14 1 0 -2.925855 -0.744170 1.365640 15 6 0 0.964822 1.674243 -0.534876 16 1 0 1.953425 1.922885 -0.919887 17 1 0 0.660754 2.437872 0.178740 18 1 0 0.249871 1.684965 -1.353729 19 8 0 1.337858 -0.602813 -0.958099 20 8 0 1.432695 -1.842805 -0.588842 21 8 0 -2.006989 1.260831 -0.214080 22 1 0 -2.768908 1.303744 -0.792152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089530 0.000000 3 H 1.771681 1.088405 0.000000 4 H 1.768196 1.089640 1.770359 0.000000 5 C 2.157824 1.519235 2.159894 2.143725 0.000000 6 C 3.456308 2.506032 2.715034 2.780073 1.526890 7 H 3.664235 2.684605 2.436647 3.094612 2.120619 8 H 3.723491 2.703443 2.989694 2.527711 2.137567 9 C 4.738868 3.911612 4.168363 4.206692 2.598460 10 H 4.800321 4.149908 4.414930 4.668496 2.705416 11 C 5.919355 4.987546 4.978214 5.231522 3.884265 12 H 5.957837 5.049339 4.828069 5.443127 4.073853 13 H 6.830740 5.949167 6.006824 6.200176 4.724101 14 H 6.152047 5.132937 5.092411 5.169506 4.242551 15 C 2.731770 2.513668 3.459704 2.783316 1.516510 16 H 2.461143 2.698529 3.695925 3.057340 2.150548 17 H 3.153557 2.816226 3.810231 2.647374 2.141715 18 H 3.708634 3.461695 4.294173 3.798001 2.163908 19 O 2.650627 2.429309 2.709264 3.379241 1.485491 20 O 3.133097 2.819592 2.566341 3.833782 2.330175 21 O 5.222938 4.464540 4.978923 4.505347 3.168341 22 H 6.090338 5.368898 5.860762 5.454946 4.004620 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 H 1.092023 1.756780 0.000000 9 C 1.522703 2.141694 2.130576 0.000000 10 H 2.147223 2.624071 3.016721 1.096054 0.000000 11 C 2.511520 2.574189 2.891476 1.520454 2.142920 12 H 2.794128 2.436338 3.367302 2.160786 2.460593 13 H 3.463355 3.629541 3.829675 2.163257 2.505258 14 H 2.734854 2.767973 2.704341 2.157666 3.053440 15 C 2.563078 3.463935 2.875096 3.093024 3.105755 16 H 3.494398 4.261205 3.830932 4.109715 3.970265 17 H 2.803730 3.794122 2.688491 3.373444 3.683299 18 H 2.836557 3.781935 3.292417 2.793473 2.583581 19 O 2.442817 2.642642 3.382546 3.039328 2.602603 20 O 2.810925 2.469576 3.788301 3.486605 3.094581 21 O 2.375558 3.288845 2.459852 1.425179 2.066599 22 H 3.216948 4.031009 3.372983 1.954981 2.320858 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.091533 1.763696 0.000000 14 H 1.090875 1.773641 1.768850 0.000000 15 C 4.585341 5.034117 5.209287 4.959642 0.000000 16 H 5.600467 5.960337 6.221972 6.012005 1.089676 17 H 4.781174 5.383472 5.405435 4.939422 1.088501 18 H 4.306342 4.831524 4.727838 4.835381 1.087102 19 O 4.211378 4.131454 4.930140 4.857880 2.345902 20 O 4.265812 3.860504 5.057720 4.901424 3.548442 21 O 2.426068 3.368422 2.679316 2.712907 3.017528 22 H 2.582943 3.566258 2.424075 2.979035 3.760877 16 17 18 19 20 16 H 0.000000 17 H 1.772905 0.000000 18 H 1.773957 1.756176 0.000000 19 O 2.599910 3.316118 2.564014 0.000000 20 O 3.815910 4.416930 3.798590 1.297276 0.000000 21 O 4.076930 2.942207 2.563612 3.900607 4.648057 22 H 4.764460 3.740516 3.094144 4.530787 5.253149 21 22 21 O 0.000000 22 H 0.957355 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.066462 0.519741 0.717337 2 6 0 2.107812 0.273030 1.172527 3 1 0 2.171546 -0.721332 1.610487 4 1 0 1.906880 0.992732 1.965603 5 6 0 0.995509 0.336354 0.139643 6 6 0 -0.330312 -0.118392 0.745283 7 1 0 -0.180141 -1.130445 1.121159 8 1 0 -0.549494 0.517293 1.605734 9 6 0 -1.546133 -0.105599 -0.171362 10 1 0 -1.242483 -0.429314 -1.173530 11 6 0 -2.631258 -1.039854 0.339960 12 1 0 -2.283781 -2.073070 0.332552 13 1 0 -3.520875 -0.980845 -0.289756 14 1 0 -2.914387 -0.770980 1.358563 15 6 0 0.947341 1.684097 -0.553950 16 1 0 1.932889 1.942530 -0.940345 17 1 0 0.634508 2.447359 0.156261 18 1 0 0.232145 1.682726 -1.372658 19 8 0 1.346903 -0.590344 -0.966899 20 8 0 1.456315 -1.827447 -0.592026 21 8 0 -2.019364 1.237417 -0.230505 22 1 0 -2.781852 1.268781 -0.808569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2612821 1.1384487 0.9493852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8760946670 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8612660390 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000002 -0.000057 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051133833 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003961 -0.000000412 0.000000704 2 6 -0.000002086 -0.000001023 0.000004600 3 1 0.000000076 0.000006722 0.000001007 4 1 0.000000595 0.000002805 -0.000000644 5 6 0.000007915 -0.000020626 -0.000008469 6 6 -0.000009086 0.000009709 -0.000005516 7 1 -0.000002231 0.000002875 -0.000004337 8 1 -0.000000287 0.000000581 0.000003766 9 6 0.000019596 -0.000031627 -0.000002192 10 1 -0.000002474 0.000000707 -0.000000359 11 6 -0.000000002 0.000006145 0.000004609 12 1 -0.000001564 0.000000259 0.000001296 13 1 0.000004836 -0.000001030 0.000002828 14 1 0.000000304 -0.000000324 -0.000002378 15 6 0.000008700 0.000011184 -0.000002420 16 1 -0.000002324 -0.000000807 0.000003085 17 1 -0.000002851 -0.000000053 -0.000004090 18 1 0.000000276 -0.000002480 0.000004052 19 8 -0.000005056 0.000007991 0.000001246 20 8 0.000000138 -0.000005645 -0.000001634 21 8 -0.000024034 0.000015149 0.000007570 22 1 0.000013516 -0.000000100 -0.000002723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031627 RMS 0.000007646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018209 RMS 0.000003916 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.02D-07 DEPred=-8.60D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.44D-03 DXMaxT set to 3.51D-01 ITU= 0 1 0 1 0 0 1 0 Eigenvalues --- 0.00252 0.00284 0.00366 0.00393 0.00442 Eigenvalues --- 0.00752 0.00998 0.03446 0.04026 0.04489 Eigenvalues --- 0.04794 0.05251 0.05505 0.05591 0.05603 Eigenvalues --- 0.05611 0.05724 0.05773 0.06425 0.07253 Eigenvalues --- 0.08369 0.09014 0.12722 0.15748 0.15866 Eigenvalues --- 0.15987 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16062 0.16117 0.16570 0.16732 0.17376 Eigenvalues --- 0.18676 0.19971 0.25274 0.26752 0.29087 Eigenvalues --- 0.29412 0.29598 0.31499 0.33272 0.33702 Eigenvalues --- 0.33832 0.33971 0.34047 0.34114 0.34142 Eigenvalues --- 0.34198 0.34221 0.34307 0.34482 0.35088 Eigenvalues --- 0.35617 0.36971 0.40196 0.52658 0.54511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16267 -0.10851 -0.02385 -0.03205 0.00174 Iteration 1 RMS(Cart)= 0.00022201 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00000 0.00000 -0.00001 -0.00002 2.05890 R2 2.05679 -0.00001 -0.00001 -0.00001 -0.00002 2.05676 R3 2.05912 0.00000 -0.00001 0.00000 -0.00001 2.05911 R4 2.87094 0.00000 0.00000 0.00001 0.00001 2.87095 R5 2.88540 0.00000 0.00001 0.00000 0.00001 2.88542 R6 2.86579 0.00001 0.00000 0.00004 0.00004 2.86583 R7 2.80717 0.00000 -0.00009 -0.00002 -0.00011 2.80706 R8 2.05979 0.00000 -0.00001 -0.00001 -0.00003 2.05976 R9 2.06362 0.00000 -0.00002 0.00001 0.00000 2.06362 R10 2.87749 -0.00001 0.00001 -0.00006 -0.00005 2.87744 R11 2.07124 0.00000 -0.00002 0.00000 -0.00001 2.07123 R12 2.87324 0.00000 -0.00001 0.00000 -0.00001 2.87323 R13 2.69320 0.00002 -0.00002 0.00005 0.00003 2.69323 R14 2.06000 0.00000 -0.00001 0.00000 -0.00001 2.05999 R15 2.06270 -0.00001 -0.00001 -0.00002 -0.00002 2.06267 R16 2.06145 0.00000 -0.00001 -0.00001 -0.00002 2.06144 R17 2.05919 0.00000 -0.00001 -0.00001 -0.00002 2.05917 R18 2.05697 0.00000 -0.00002 0.00000 -0.00002 2.05695 R19 2.05432 0.00000 0.00000 -0.00001 -0.00001 2.05432 R20 2.45150 0.00000 0.00006 -0.00002 0.00004 2.45154 R21 1.80914 -0.00001 -0.00001 -0.00002 -0.00003 1.80911 A1 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A2 1.89312 0.00000 0.00000 -0.00002 -0.00001 1.89310 A3 1.92913 0.00000 -0.00002 -0.00001 -0.00003 1.92911 A4 1.89796 0.00000 0.00002 -0.00001 0.00001 1.89796 A5 1.93320 0.00000 0.00001 0.00004 0.00006 1.93326 A6 1.90953 0.00000 -0.00002 -0.00001 -0.00003 1.90950 A7 1.93227 0.00000 0.00000 -0.00003 -0.00003 1.93224 A8 1.95115 0.00000 -0.00003 -0.00002 -0.00005 1.95109 A9 1.88309 0.00001 0.00004 0.00007 0.00011 1.88320 A10 2.00260 0.00001 -0.00003 -0.00002 -0.00005 2.00255 A11 1.89133 0.00000 0.00001 0.00003 0.00004 1.89136 A12 1.79388 0.00000 0.00002 -0.00002 0.00001 1.79388 A13 1.86887 0.00000 0.00000 -0.00001 -0.00002 1.86885 A14 1.88962 0.00000 0.00000 0.00002 0.00002 1.88963 A15 2.03984 0.00001 -0.00002 0.00003 0.00001 2.03986 A16 1.87175 0.00000 0.00002 -0.00001 0.00002 1.87176 A17 1.90223 -0.00001 0.00003 -0.00008 -0.00005 1.90218 A18 1.88513 0.00000 -0.00002 0.00004 0.00002 1.88514 A19 1.90364 0.00000 -0.00001 0.00003 0.00002 1.90366 A20 1.94147 0.00000 0.00001 -0.00002 -0.00001 1.94146 A21 1.87342 0.00000 0.00001 -0.00004 -0.00003 1.87339 A22 1.90047 0.00000 -0.00002 0.00006 0.00004 1.90050 A23 1.90961 0.00000 0.00000 0.00001 0.00001 1.90962 A24 1.93479 0.00000 0.00001 -0.00004 -0.00003 1.93476 A25 1.93116 0.00000 -0.00002 0.00003 0.00001 1.93117 A26 1.93311 0.00000 0.00000 0.00000 0.00000 1.93310 A27 1.92602 0.00000 0.00001 0.00000 0.00000 1.92602 A28 1.88295 0.00000 0.00001 -0.00001 0.00000 1.88295 A29 1.89937 0.00000 0.00000 -0.00001 0.00000 1.89936 A30 1.89002 0.00000 0.00000 -0.00001 -0.00001 1.89002 A31 1.92221 0.00000 0.00001 0.00002 0.00003 1.92223 A32 1.91122 0.00000 0.00001 0.00001 0.00003 1.91125 A33 1.94359 0.00000 -0.00002 -0.00003 -0.00005 1.94354 A34 1.90180 0.00000 0.00002 0.00001 0.00003 1.90183 A35 1.90527 0.00000 -0.00003 0.00003 -0.00001 1.90527 A36 1.87883 0.00000 0.00001 -0.00003 -0.00002 1.87881 A37 1.98187 0.00001 0.00000 0.00003 0.00003 1.98190 A38 1.89694 0.00000 0.00000 0.00000 0.00000 1.89694 D1 3.06114 0.00000 -0.00014 -0.00021 -0.00035 3.06079 D2 -0.96579 0.00000 -0.00021 -0.00028 -0.00049 -0.96628 D3 0.99421 0.00000 -0.00017 -0.00027 -0.00044 0.99377 D4 0.95354 0.00000 -0.00014 -0.00023 -0.00037 0.95317 D5 -3.07339 0.00000 -0.00020 -0.00030 -0.00051 -3.07389 D6 -1.11338 0.00000 -0.00017 -0.00029 -0.00046 -1.11385 D7 -1.13850 0.00000 -0.00016 -0.00024 -0.00040 -1.13890 D8 1.11775 0.00000 -0.00023 -0.00031 -0.00053 1.11722 D9 3.07776 0.00000 -0.00019 -0.00030 -0.00049 3.07727 D10 -1.00692 0.00000 -0.00010 0.00002 -0.00008 -1.00700 D11 1.00612 0.00000 -0.00008 0.00002 -0.00006 1.00606 D12 3.13821 0.00000 -0.00013 0.00011 -0.00001 3.13820 D13 3.04785 0.00000 -0.00004 0.00010 0.00006 3.04791 D14 -1.22229 0.00000 -0.00001 0.00009 0.00008 -1.22221 D15 0.90980 0.00000 -0.00006 0.00019 0.00013 0.90993 D16 1.05499 0.00000 -0.00005 0.00011 0.00006 1.05505 D17 3.06803 0.00000 -0.00003 0.00010 0.00007 3.06811 D18 -1.08306 0.00001 -0.00008 0.00020 0.00012 -1.08294 D19 0.90425 0.00000 -0.00022 -0.00008 -0.00030 0.90394 D20 -1.18679 0.00000 -0.00026 -0.00011 -0.00037 -1.18716 D21 3.02050 0.00000 -0.00027 -0.00006 -0.00033 3.02017 D22 3.12305 0.00000 -0.00027 -0.00016 -0.00043 3.12262 D23 1.03202 0.00000 -0.00031 -0.00019 -0.00050 1.03152 D24 -1.04388 0.00000 -0.00032 -0.00013 -0.00045 -1.04433 D25 -1.11104 0.00000 -0.00027 -0.00014 -0.00041 -1.11145 D26 3.08111 0.00000 -0.00031 -0.00017 -0.00047 3.08063 D27 1.00521 0.00000 -0.00031 -0.00012 -0.00043 1.00478 D28 1.06752 0.00000 0.00012 -0.00009 0.00003 1.06756 D29 -1.02543 0.00000 0.00009 -0.00011 -0.00001 -1.02544 D30 3.13132 0.00000 0.00012 -0.00009 0.00002 3.13134 D31 0.66585 0.00000 -0.00007 0.00000 -0.00008 0.66577 D32 2.76237 0.00000 -0.00010 0.00008 -0.00002 2.76235 D33 -1.40144 0.00000 -0.00007 -0.00001 -0.00008 -1.40152 D34 -1.45482 0.00000 -0.00008 0.00005 -0.00003 -1.45485 D35 0.64170 0.00000 -0.00011 0.00014 0.00003 0.64173 D36 2.76107 0.00000 -0.00008 0.00005 -0.00003 2.76104 D37 2.80027 0.00000 -0.00011 0.00008 -0.00003 2.80024 D38 -1.38639 0.00000 -0.00013 0.00016 0.00003 -1.38636 D39 0.73299 0.00000 -0.00011 0.00007 -0.00004 0.73295 D40 -1.11220 0.00000 -0.00001 0.00001 0.00000 -1.11221 D41 3.08373 0.00000 -0.00001 0.00000 -0.00001 3.08372 D42 0.99097 0.00000 -0.00001 0.00001 0.00000 0.99098 D43 0.98620 0.00000 -0.00003 0.00007 0.00004 0.98624 D44 -1.10106 0.00000 -0.00003 0.00007 0.00004 -1.10102 D45 3.08938 0.00000 -0.00003 0.00008 0.00005 3.08943 D46 3.08784 0.00000 -0.00004 0.00010 0.00006 3.08791 D47 1.00059 0.00000 -0.00004 0.00010 0.00006 1.00064 D48 -1.09217 0.00000 -0.00004 0.00011 0.00007 -1.09210 D49 3.13432 0.00000 -0.00022 -0.00053 -0.00075 3.13358 D50 1.07090 -0.00001 -0.00022 -0.00055 -0.00076 1.07014 D51 -1.02530 -0.00001 -0.00019 -0.00061 -0.00080 -1.02610 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.501187D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0884 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5269 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5165 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4855 -DE/DX = 0.0 ! ! R8 R(6,7) 1.09 -DE/DX = 0.0 ! ! R9 R(6,8) 1.092 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5227 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0961 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5205 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4252 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0915 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0909 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0897 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0885 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0871 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2973 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9574 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8724 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4675 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5313 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7448 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7643 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.408 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.7107 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.7924 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8932 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.7407 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.3651 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.7815 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.0785 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2672 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.8745 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2432 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9897 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0097 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0706 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.238 -DE/DX = 0.0 ! ! A21 A(6,9,21) 107.3392 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.8887 -DE/DX = 0.0 ! ! A23 A(10,9,21) 109.4125 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.8554 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.6474 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.7588 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3527 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.8852 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8256 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.2903 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.1344 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5048 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.3596 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.9653 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.164 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.6492 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5528 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.6866 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 175.3904 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -55.3358 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 56.9642 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 54.6341 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -176.0922 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -63.7921 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -65.2312 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 64.0426 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 176.3426 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -57.6925 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 57.6463 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 179.8062 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.629 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -70.0321 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 52.1277 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 60.4465 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 175.7854 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -62.0548 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 51.8095 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -67.998 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 173.0619 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 178.9377 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 59.1302 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -59.8099 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -63.658 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 176.5345 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 57.5944 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.1645 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -58.7529 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 179.4112 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 38.1502 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 158.2722 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -80.2966 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -83.3553 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 36.7666 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 158.1978 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 160.4439 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -79.4342 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 41.997 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -63.7244 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 176.6846 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 56.7786 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.5051 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -63.0859 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.0082 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 176.9204 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 57.3294 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -62.5765 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 179.5836 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 61.358 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -58.7455 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.069848 0.479401 0.731530 2 6 0 2.108260 0.241852 1.185395 3 1 0 2.160245 -0.755171 1.618834 4 1 0 1.915556 0.960238 1.981699 5 6 0 0.997042 0.322885 0.152581 6 6 0 -0.334164 -0.119072 0.755870 7 1 0 -0.195940 -1.134512 1.127164 8 1 0 -0.546118 0.515211 1.619162 9 6 0 -1.549515 -0.087884 -0.160957 10 1 0 -1.249413 -0.410564 -1.164526 11 6 0 -2.645627 -1.011699 0.345881 12 1 0 -2.310257 -2.048864 0.333839 13 1 0 -3.534330 -0.939421 -0.283743 14 1 0 -2.925855 -0.744170 1.365640 15 6 0 0.964822 1.674243 -0.534876 16 1 0 1.953425 1.922885 -0.919887 17 1 0 0.660754 2.437872 0.178740 18 1 0 0.249871 1.684965 -1.353729 19 8 0 1.337858 -0.602813 -0.958099 20 8 0 1.432695 -1.842805 -0.588842 21 8 0 -2.006989 1.260831 -0.214080 22 1 0 -2.768908 1.303744 -0.792152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089530 0.000000 3 H 1.771681 1.088405 0.000000 4 H 1.768196 1.089640 1.770359 0.000000 5 C 2.157824 1.519235 2.159894 2.143725 0.000000 6 C 3.456308 2.506032 2.715034 2.780073 1.526890 7 H 3.664235 2.684605 2.436647 3.094612 2.120619 8 H 3.723491 2.703443 2.989694 2.527711 2.137567 9 C 4.738868 3.911612 4.168363 4.206692 2.598460 10 H 4.800321 4.149908 4.414930 4.668496 2.705416 11 C 5.919355 4.987546 4.978214 5.231522 3.884265 12 H 5.957837 5.049339 4.828069 5.443127 4.073853 13 H 6.830740 5.949167 6.006824 6.200176 4.724101 14 H 6.152047 5.132937 5.092411 5.169506 4.242551 15 C 2.731770 2.513668 3.459704 2.783316 1.516510 16 H 2.461143 2.698529 3.695925 3.057340 2.150548 17 H 3.153557 2.816226 3.810231 2.647374 2.141715 18 H 3.708634 3.461695 4.294173 3.798001 2.163908 19 O 2.650627 2.429309 2.709264 3.379241 1.485491 20 O 3.133097 2.819592 2.566341 3.833782 2.330175 21 O 5.222938 4.464540 4.978923 4.505347 3.168341 22 H 6.090338 5.368898 5.860762 5.454946 4.004620 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 H 1.092023 1.756780 0.000000 9 C 1.522703 2.141694 2.130576 0.000000 10 H 2.147223 2.624071 3.016721 1.096054 0.000000 11 C 2.511520 2.574189 2.891476 1.520454 2.142920 12 H 2.794128 2.436338 3.367302 2.160786 2.460593 13 H 3.463355 3.629541 3.829675 2.163257 2.505258 14 H 2.734854 2.767973 2.704341 2.157666 3.053440 15 C 2.563078 3.463935 2.875096 3.093024 3.105755 16 H 3.494398 4.261205 3.830932 4.109715 3.970265 17 H 2.803730 3.794122 2.688491 3.373444 3.683299 18 H 2.836557 3.781935 3.292417 2.793473 2.583581 19 O 2.442817 2.642642 3.382546 3.039328 2.602603 20 O 2.810925 2.469576 3.788301 3.486605 3.094581 21 O 2.375558 3.288845 2.459852 1.425179 2.066599 22 H 3.216948 4.031009 3.372983 1.954981 2.320858 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.091533 1.763696 0.000000 14 H 1.090875 1.773641 1.768850 0.000000 15 C 4.585341 5.034117 5.209287 4.959642 0.000000 16 H 5.600467 5.960337 6.221972 6.012005 1.089676 17 H 4.781174 5.383472 5.405435 4.939422 1.088501 18 H 4.306342 4.831524 4.727838 4.835381 1.087102 19 O 4.211378 4.131454 4.930140 4.857880 2.345902 20 O 4.265812 3.860504 5.057720 4.901424 3.548442 21 O 2.426068 3.368422 2.679316 2.712907 3.017528 22 H 2.582943 3.566258 2.424075 2.979035 3.760877 16 17 18 19 20 16 H 0.000000 17 H 1.772905 0.000000 18 H 1.773957 1.756176 0.000000 19 O 2.599910 3.316118 2.564014 0.000000 20 O 3.815910 4.416930 3.798590 1.297276 0.000000 21 O 4.076930 2.942207 2.563612 3.900607 4.648057 22 H 4.764460 3.740516 3.094144 4.530787 5.253149 21 22 21 O 0.000000 22 H 0.957355 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.066462 0.519741 0.717337 2 6 0 2.107812 0.273030 1.172527 3 1 0 2.171546 -0.721332 1.610487 4 1 0 1.906880 0.992732 1.965603 5 6 0 0.995509 0.336354 0.139643 6 6 0 -0.330312 -0.118392 0.745283 7 1 0 -0.180141 -1.130445 1.121159 8 1 0 -0.549494 0.517293 1.605734 9 6 0 -1.546133 -0.105599 -0.171362 10 1 0 -1.242483 -0.429314 -1.173530 11 6 0 -2.631258 -1.039854 0.339960 12 1 0 -2.283781 -2.073070 0.332552 13 1 0 -3.520875 -0.980845 -0.289756 14 1 0 -2.914387 -0.770980 1.358563 15 6 0 0.947341 1.684097 -0.553950 16 1 0 1.932889 1.942530 -0.940345 17 1 0 0.634508 2.447359 0.156261 18 1 0 0.232145 1.682726 -1.372658 19 8 0 1.346903 -0.590344 -0.966899 20 8 0 1.456315 -1.827447 -0.592026 21 8 0 -2.019364 1.237417 -0.230505 22 1 0 -2.781852 1.268781 -0.808569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2612821 1.1384487 0.9493852 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36406 -19.31516 -19.25773 -10.35998 -10.34403 Alpha occ. eigenvalues -- -10.28952 -10.28290 -10.28058 -10.27889 -1.30049 Alpha occ. eigenvalues -- -1.13376 -0.99015 -0.89566 -0.86215 -0.80014 Alpha occ. eigenvalues -- -0.79711 -0.70630 -0.66729 -0.62048 -0.60204 Alpha occ. eigenvalues -- -0.58961 -0.57684 -0.54668 -0.53533 -0.50904 Alpha occ. eigenvalues -- -0.49863 -0.48862 -0.47702 -0.47331 -0.46200 Alpha occ. eigenvalues -- -0.45871 -0.44441 -0.42715 -0.40710 -0.36719 Alpha occ. eigenvalues -- -0.35752 -0.35681 Alpha virt. eigenvalues -- 0.02811 0.03380 0.03703 0.04452 0.05093 Alpha virt. eigenvalues -- 0.05363 0.05607 0.05996 0.06999 0.07484 Alpha virt. eigenvalues -- 0.07681 0.08293 0.09184 0.09825 0.10397 Alpha virt. eigenvalues -- 0.11269 0.11627 0.12001 0.12547 0.12714 Alpha virt. eigenvalues -- 0.13211 0.13330 0.13932 0.14229 0.14323 Alpha virt. eigenvalues -- 0.14845 0.14994 0.15236 0.16024 0.17049 Alpha virt. eigenvalues -- 0.17328 0.17895 0.18380 0.18653 0.19675 Alpha virt. eigenvalues -- 0.19993 0.20260 0.20907 0.21156 0.21788 Alpha virt. eigenvalues -- 0.22452 0.22847 0.23313 0.23564 0.24096 Alpha virt. eigenvalues -- 0.24428 0.24889 0.25487 0.26033 0.26058 Alpha virt. eigenvalues -- 0.27147 0.27745 0.28010 0.28380 0.28822 Alpha virt. eigenvalues -- 0.29348 0.29671 0.30158 0.30435 0.30937 Alpha virt. eigenvalues -- 0.32164 0.32579 0.33376 0.33666 0.34086 Alpha virt. eigenvalues -- 0.34388 0.34667 0.34965 0.35520 0.35927 Alpha virt. eigenvalues -- 0.36729 0.36968 0.37396 0.37879 0.38166 Alpha virt. eigenvalues -- 0.38650 0.38850 0.39101 0.39443 0.39903 Alpha virt. eigenvalues -- 0.40600 0.40946 0.41142 0.41529 0.42160 Alpha virt. eigenvalues -- 0.42610 0.42874 0.43127 0.43546 0.44393 Alpha virt. eigenvalues -- 0.44453 0.45184 0.45654 0.45893 0.46729 Alpha virt. eigenvalues -- 0.47095 0.47545 0.48201 0.48449 0.48876 Alpha virt. eigenvalues -- 0.49838 0.49926 0.50211 0.50567 0.50775 Alpha virt. eigenvalues -- 0.51251 0.51608 0.52270 0.53013 0.53226 Alpha virt. eigenvalues -- 0.54183 0.54647 0.55040 0.55544 0.56105 Alpha virt. eigenvalues -- 0.56690 0.56988 0.57237 0.58192 0.58494 Alpha virt. eigenvalues -- 0.59965 0.60234 0.60548 0.61587 0.61792 Alpha virt. eigenvalues -- 0.62245 0.63029 0.63499 0.63728 0.64780 Alpha virt. eigenvalues -- 0.65393 0.65748 0.66383 0.67294 0.68108 Alpha virt. eigenvalues -- 0.69318 0.69580 0.70285 0.71369 0.72213 Alpha virt. eigenvalues -- 0.72974 0.73427 0.73905 0.74225 0.74894 Alpha virt. eigenvalues -- 0.75443 0.75879 0.77024 0.77254 0.77597 Alpha virt. eigenvalues -- 0.78104 0.79226 0.80174 0.80950 0.81344 Alpha virt. eigenvalues -- 0.81995 0.82313 0.82941 0.83526 0.84398 Alpha virt. eigenvalues -- 0.84735 0.85073 0.85579 0.86230 0.87014 Alpha virt. eigenvalues -- 0.87841 0.87890 0.88832 0.89468 0.89888 Alpha virt. eigenvalues -- 0.90195 0.90577 0.90997 0.91743 0.91896 Alpha virt. eigenvalues -- 0.92797 0.93926 0.94068 0.94851 0.94946 Alpha virt. eigenvalues -- 0.95918 0.96137 0.96781 0.97848 0.98414 Alpha virt. eigenvalues -- 0.98583 0.99824 1.00044 1.00371 1.01200 Alpha virt. eigenvalues -- 1.01428 1.01927 1.02916 1.03977 1.04763 Alpha virt. eigenvalues -- 1.05207 1.05931 1.06865 1.07033 1.07485 Alpha virt. eigenvalues -- 1.08260 1.09007 1.09762 1.10400 1.11028 Alpha virt. eigenvalues -- 1.11518 1.12262 1.12567 1.13069 1.13517 Alpha virt. eigenvalues -- 1.14211 1.14572 1.14926 1.16667 1.17101 Alpha virt. eigenvalues -- 1.17794 1.18468 1.18675 1.19429 1.19986 Alpha virt. eigenvalues -- 1.20608 1.21338 1.22574 1.23150 1.24075 Alpha virt. eigenvalues -- 1.24422 1.25159 1.26578 1.27148 1.28291 Alpha virt. eigenvalues -- 1.29705 1.29947 1.30636 1.31098 1.31666 Alpha virt. eigenvalues -- 1.31793 1.32813 1.33442 1.34444 1.35490 Alpha virt. eigenvalues -- 1.36525 1.36957 1.37680 1.38004 1.39399 Alpha virt. eigenvalues -- 1.40282 1.40445 1.41099 1.42257 1.43297 Alpha virt. eigenvalues -- 1.44182 1.44657 1.45042 1.45623 1.46406 Alpha virt. eigenvalues -- 1.47437 1.47920 1.48791 1.48889 1.50006 Alpha virt. eigenvalues -- 1.50984 1.51761 1.52730 1.53574 1.53725 Alpha virt. eigenvalues -- 1.54065 1.54708 1.55995 1.56143 1.56930 Alpha virt. eigenvalues -- 1.57710 1.58079 1.58961 1.59494 1.59576 Alpha virt. eigenvalues -- 1.60197 1.61036 1.61395 1.62198 1.62440 Alpha virt. eigenvalues -- 1.63467 1.64305 1.65417 1.65713 1.66124 Alpha virt. eigenvalues -- 1.66822 1.67780 1.68090 1.69285 1.70269 Alpha virt. eigenvalues -- 1.71363 1.72155 1.72545 1.73010 1.73569 Alpha virt. eigenvalues -- 1.74253 1.74440 1.76078 1.76916 1.77936 Alpha virt. eigenvalues -- 1.78375 1.78472 1.79353 1.79566 1.80302 Alpha virt. eigenvalues -- 1.81256 1.81975 1.82417 1.83565 1.84695 Alpha virt. eigenvalues -- 1.85172 1.85902 1.86380 1.88044 1.88502 Alpha virt. eigenvalues -- 1.88801 1.90109 1.91877 1.93111 1.93807 Alpha virt. eigenvalues -- 1.94040 1.94280 1.96140 1.96793 1.98060 Alpha virt. eigenvalues -- 1.98774 1.99425 2.00064 2.00971 2.01735 Alpha virt. eigenvalues -- 2.03019 2.04686 2.05006 2.05807 2.07208 Alpha virt. eigenvalues -- 2.08096 2.08621 2.09207 2.09792 2.10792 Alpha virt. eigenvalues -- 2.12116 2.12385 2.13320 2.13950 2.15026 Alpha virt. eigenvalues -- 2.16653 2.17028 2.17718 2.18518 2.20596 Alpha virt. eigenvalues -- 2.21536 2.22973 2.23730 2.24964 2.25414 Alpha virt. eigenvalues -- 2.26338 2.26944 2.28143 2.28949 2.31227 Alpha virt. eigenvalues -- 2.31662 2.32900 2.33689 2.34424 2.35193 Alpha virt. eigenvalues -- 2.36362 2.37411 2.38495 2.39192 2.40681 Alpha virt. eigenvalues -- 2.42752 2.44161 2.44602 2.47981 2.49454 Alpha virt. eigenvalues -- 2.50038 2.50702 2.53171 2.53312 2.56694 Alpha virt. eigenvalues -- 2.57177 2.58542 2.59332 2.61333 2.62712 Alpha virt. eigenvalues -- 2.65091 2.66896 2.69693 2.70805 2.71144 Alpha virt. eigenvalues -- 2.73174 2.74818 2.77374 2.77847 2.80178 Alpha virt. eigenvalues -- 2.80977 2.84214 2.86945 2.87659 2.91211 Alpha virt. eigenvalues -- 2.92755 2.96927 2.97915 2.98504 3.00451 Alpha virt. eigenvalues -- 3.02391 3.03784 3.05985 3.07667 3.08698 Alpha virt. eigenvalues -- 3.10324 3.15644 3.17976 3.19144 3.22227 Alpha virt. eigenvalues -- 3.23761 3.24058 3.26876 3.27445 3.29950 Alpha virt. eigenvalues -- 3.31577 3.33806 3.34539 3.35749 3.37335 Alpha virt. eigenvalues -- 3.38166 3.40057 3.42246 3.42493 3.43172 Alpha virt. eigenvalues -- 3.44800 3.46332 3.46490 3.47309 3.48691 Alpha virt. eigenvalues -- 3.51067 3.51446 3.52401 3.54332 3.54714 Alpha virt. eigenvalues -- 3.55203 3.56149 3.57011 3.58863 3.59564 Alpha virt. eigenvalues -- 3.60639 3.61522 3.62511 3.62605 3.62830 Alpha virt. eigenvalues -- 3.64603 3.65895 3.67941 3.68772 3.69065 Alpha virt. eigenvalues -- 3.70418 3.72938 3.74281 3.74540 3.75520 Alpha virt. eigenvalues -- 3.76258 3.77423 3.78265 3.79290 3.80043 Alpha virt. eigenvalues -- 3.81678 3.83072 3.83733 3.84892 3.86194 Alpha virt. eigenvalues -- 3.87036 3.87947 3.89258 3.90896 3.92403 Alpha virt. eigenvalues -- 3.93442 3.94426 3.95702 3.96258 3.97124 Alpha virt. eigenvalues -- 3.98667 3.99651 3.99789 4.01840 4.02414 Alpha virt. eigenvalues -- 4.03937 4.05161 4.05666 4.06724 4.08866 Alpha virt. eigenvalues -- 4.08978 4.10971 4.12215 4.13016 4.14590 Alpha virt. eigenvalues -- 4.15351 4.17034 4.18511 4.18696 4.20708 Alpha virt. eigenvalues -- 4.21215 4.22018 4.23633 4.24810 4.27347 Alpha virt. eigenvalues -- 4.28885 4.29441 4.32564 4.33176 4.34626 Alpha virt. eigenvalues -- 4.36821 4.38525 4.39283 4.41630 4.42025 Alpha virt. eigenvalues -- 4.43484 4.44702 4.45604 4.47132 4.47995 Alpha virt. eigenvalues -- 4.49555 4.52205 4.53228 4.54712 4.56061 Alpha virt. eigenvalues -- 4.56870 4.58924 4.60214 4.60610 4.62079 Alpha virt. eigenvalues -- 4.62780 4.64084 4.65017 4.67022 4.67449 Alpha virt. eigenvalues -- 4.68829 4.70092 4.71478 4.74164 4.75540 Alpha virt. eigenvalues -- 4.76853 4.77154 4.79418 4.80569 4.82144 Alpha virt. eigenvalues -- 4.83619 4.85233 4.86048 4.88530 4.89327 Alpha virt. eigenvalues -- 4.90535 4.91019 4.93447 4.94494 4.94732 Alpha virt. eigenvalues -- 4.97461 4.98141 5.00518 5.02063 5.03861 Alpha virt. eigenvalues -- 5.04787 5.05281 5.08516 5.08954 5.11191 Alpha virt. eigenvalues -- 5.11947 5.12928 5.13185 5.14480 5.16171 Alpha virt. eigenvalues -- 5.17383 5.18829 5.19382 5.21048 5.24286 Alpha virt. eigenvalues -- 5.24875 5.26625 5.27244 5.28361 5.29018 Alpha virt. eigenvalues -- 5.31022 5.33538 5.34736 5.36086 5.39110 Alpha virt. eigenvalues -- 5.41112 5.41781 5.44377 5.45427 5.48153 Alpha virt. eigenvalues -- 5.48573 5.50615 5.53326 5.55362 5.57374 Alpha virt. eigenvalues -- 5.58534 5.60995 5.61822 5.63426 5.66242 Alpha virt. eigenvalues -- 5.68439 5.70565 5.74738 5.78312 5.81879 Alpha virt. eigenvalues -- 5.84267 5.87001 5.88939 5.89597 5.92349 Alpha virt. eigenvalues -- 5.93357 5.94895 5.96133 6.00317 6.01061 Alpha virt. eigenvalues -- 6.01718 6.05603 6.06559 6.07043 6.10064 Alpha virt. eigenvalues -- 6.11898 6.15636 6.25767 6.30274 6.32314 Alpha virt. eigenvalues -- 6.38856 6.41822 6.43795 6.46610 6.52720 Alpha virt. eigenvalues -- 6.53212 6.56955 6.58090 6.60108 6.62378 Alpha virt. eigenvalues -- 6.65236 6.66139 6.67196 6.68278 6.69806 Alpha virt. eigenvalues -- 6.73907 6.75639 6.79352 6.83147 6.85229 Alpha virt. eigenvalues -- 6.87951 6.94327 6.99794 7.02738 7.06219 Alpha virt. eigenvalues -- 7.08978 7.17924 7.19082 7.21156 7.24016 Alpha virt. eigenvalues -- 7.28169 7.31148 7.36664 7.44087 7.49207 Alpha virt. eigenvalues -- 7.51658 7.68218 7.84513 7.92944 8.02125 Alpha virt. eigenvalues -- 8.33664 8.41205 13.79299 15.97124 16.33994 Alpha virt. eigenvalues -- 17.50253 17.79048 18.02711 18.45748 18.53978 Alpha virt. eigenvalues -- 19.72151 Beta occ. eigenvalues -- -19.35493 -19.29853 -19.25773 -10.36032 -10.34404 Beta occ. eigenvalues -- -10.28932 -10.28271 -10.28057 -10.27890 -1.27171 Beta occ. eigenvalues -- -1.13374 -0.96926 -0.88520 -0.85136 -0.79885 Beta occ. eigenvalues -- -0.79639 -0.70513 -0.65780 -0.61645 -0.59282 Beta occ. eigenvalues -- -0.56813 -0.56551 -0.53364 -0.51873 -0.49877 Beta occ. eigenvalues -- -0.49727 -0.48476 -0.47291 -0.46993 -0.45838 Beta occ. eigenvalues -- -0.45515 -0.43687 -0.42431 -0.40152 -0.36645 Beta occ. eigenvalues -- -0.33950 Beta virt. eigenvalues -- -0.02534 0.02815 0.03392 0.03704 0.04477 Beta virt. eigenvalues -- 0.05106 0.05367 0.05628 0.05999 0.07006 Beta virt. eigenvalues -- 0.07506 0.07721 0.08288 0.09199 0.09830 Beta virt. eigenvalues -- 0.10424 0.11275 0.11695 0.12027 0.12601 Beta virt. eigenvalues -- 0.12785 0.13250 0.13371 0.13984 0.14283 Beta virt. eigenvalues -- 0.14317 0.14865 0.14980 0.15258 0.16033 Beta virt. eigenvalues -- 0.17072 0.17340 0.17954 0.18466 0.18901 Beta virt. eigenvalues -- 0.19695 0.20057 0.20393 0.20937 0.21310 Beta virt. eigenvalues -- 0.21875 0.22595 0.23002 0.23577 0.23714 Beta virt. eigenvalues -- 0.24209 0.24458 0.24920 0.25529 0.26053 Beta virt. eigenvalues -- 0.26213 0.27273 0.27793 0.28122 0.28614 Beta virt. eigenvalues -- 0.28900 0.29426 0.29773 0.30298 0.30652 Beta virt. eigenvalues -- 0.31081 0.32224 0.32694 0.33425 0.33761 Beta virt. eigenvalues -- 0.34127 0.34413 0.34679 0.34974 0.35535 Beta virt. eigenvalues -- 0.35972 0.36733 0.36977 0.37395 0.37903 Beta virt. eigenvalues -- 0.38189 0.38691 0.38864 0.39117 0.39451 Beta virt. eigenvalues -- 0.39916 0.40641 0.40974 0.41191 0.41544 Beta virt. eigenvalues -- 0.42191 0.42621 0.42902 0.43155 0.43582 Beta virt. eigenvalues -- 0.44449 0.44458 0.45204 0.45672 0.45969 Beta virt. eigenvalues -- 0.46735 0.47110 0.47560 0.48249 0.48479 Beta virt. eigenvalues -- 0.48943 0.49860 0.49934 0.50234 0.50585 Beta virt. eigenvalues -- 0.50796 0.51303 0.51607 0.52323 0.53016 Beta virt. eigenvalues -- 0.53249 0.54216 0.54684 0.55066 0.55565 Beta virt. eigenvalues -- 0.56122 0.56763 0.56996 0.57267 0.58198 Beta virt. eigenvalues -- 0.58520 0.59988 0.60272 0.60557 0.61633 Beta virt. eigenvalues -- 0.61803 0.62321 0.63071 0.63528 0.63755 Beta virt. eigenvalues -- 0.64823 0.65405 0.65786 0.66428 0.67364 Beta virt. eigenvalues -- 0.68152 0.69346 0.69638 0.70320 0.71423 Beta virt. eigenvalues -- 0.72287 0.72989 0.73506 0.73970 0.74511 Beta virt. eigenvalues -- 0.75005 0.75587 0.75905 0.77089 0.77276 Beta virt. eigenvalues -- 0.77694 0.78134 0.79330 0.80228 0.81115 Beta virt. eigenvalues -- 0.81365 0.82064 0.82381 0.82990 0.83597 Beta virt. eigenvalues -- 0.84431 0.84828 0.85130 0.85648 0.86303 Beta virt. eigenvalues -- 0.87097 0.87869 0.88015 0.88922 0.89529 Beta virt. eigenvalues -- 0.89889 0.90261 0.90620 0.91046 0.91806 Beta virt. eigenvalues -- 0.92029 0.92884 0.93962 0.94077 0.94896 Beta virt. eigenvalues -- 0.95012 0.95957 0.96266 0.96881 0.97916 Beta virt. eigenvalues -- 0.98444 0.98662 0.99888 1.00140 1.00439 Beta virt. eigenvalues -- 1.01255 1.01526 1.01982 1.02929 1.04030 Beta virt. eigenvalues -- 1.04888 1.05275 1.05934 1.06903 1.07053 Beta virt. eigenvalues -- 1.07558 1.08329 1.09035 1.09807 1.10477 Beta virt. eigenvalues -- 1.11059 1.11549 1.12286 1.12579 1.13084 Beta virt. eigenvalues -- 1.13556 1.14235 1.14666 1.14994 1.16681 Beta virt. eigenvalues -- 1.17244 1.17816 1.18494 1.18790 1.19482 Beta virt. eigenvalues -- 1.20003 1.20671 1.21397 1.22678 1.23203 Beta virt. eigenvalues -- 1.24089 1.24512 1.25229 1.26609 1.27244 Beta virt. eigenvalues -- 1.28334 1.29729 1.29963 1.30667 1.31131 Beta virt. eigenvalues -- 1.31686 1.31814 1.32861 1.33489 1.34614 Beta virt. eigenvalues -- 1.35528 1.36589 1.36977 1.37779 1.38044 Beta virt. eigenvalues -- 1.39438 1.40323 1.40480 1.41146 1.42313 Beta virt. eigenvalues -- 1.43359 1.44208 1.44676 1.45108 1.45686 Beta virt. eigenvalues -- 1.46759 1.47568 1.48013 1.48929 1.49012 Beta virt. eigenvalues -- 1.50143 1.51008 1.52013 1.52860 1.53645 Beta virt. eigenvalues -- 1.53769 1.54105 1.54765 1.56056 1.56246 Beta virt. eigenvalues -- 1.56964 1.57727 1.58113 1.59022 1.59524 Beta virt. eigenvalues -- 1.59598 1.60222 1.61153 1.61452 1.62259 Beta virt. eigenvalues -- 1.62474 1.63531 1.64350 1.65493 1.65754 Beta virt. eigenvalues -- 1.66272 1.66867 1.67816 1.68158 1.69339 Beta virt. eigenvalues -- 1.70324 1.71431 1.72199 1.72655 1.73050 Beta virt. eigenvalues -- 1.73714 1.74283 1.74498 1.76194 1.77062 Beta virt. eigenvalues -- 1.78053 1.78447 1.78619 1.79422 1.79639 Beta virt. eigenvalues -- 1.80347 1.81336 1.82011 1.82432 1.83637 Beta virt. eigenvalues -- 1.84754 1.85245 1.85952 1.86451 1.88112 Beta virt. eigenvalues -- 1.88606 1.88839 1.90180 1.91996 1.93257 Beta virt. eigenvalues -- 1.93909 1.94131 1.94447 1.96372 1.96891 Beta virt. eigenvalues -- 1.98137 1.98842 1.99555 2.00184 2.01122 Beta virt. eigenvalues -- 2.01868 2.03203 2.04726 2.05112 2.06054 Beta virt. eigenvalues -- 2.07424 2.08218 2.08779 2.09280 2.09927 Beta virt. eigenvalues -- 2.10853 2.12291 2.12776 2.13504 2.14022 Beta virt. eigenvalues -- 2.15375 2.16762 2.17133 2.18151 2.18767 Beta virt. eigenvalues -- 2.20716 2.22056 2.23287 2.23999 2.25176 Beta virt. eigenvalues -- 2.25804 2.26787 2.27311 2.28627 2.29401 Beta virt. eigenvalues -- 2.31434 2.31947 2.33108 2.33930 2.34680 Beta virt. eigenvalues -- 2.35545 2.36591 2.37723 2.38785 2.39556 Beta virt. eigenvalues -- 2.40860 2.43129 2.44727 2.44882 2.48097 Beta virt. eigenvalues -- 2.49663 2.50311 2.50952 2.53444 2.53548 Beta virt. eigenvalues -- 2.56964 2.57475 2.58750 2.59526 2.61466 Beta virt. eigenvalues -- 2.63115 2.65749 2.67124 2.70054 2.71243 Beta virt. eigenvalues -- 2.71561 2.73512 2.74990 2.77672 2.78112 Beta virt. eigenvalues -- 2.80362 2.81211 2.84282 2.87064 2.87838 Beta virt. eigenvalues -- 2.91284 2.92943 2.97194 2.98094 2.98614 Beta virt. eigenvalues -- 3.00650 3.02742 3.03984 3.06277 3.07812 Beta virt. eigenvalues -- 3.09104 3.10534 3.15852 3.18041 3.19535 Beta virt. eigenvalues -- 3.22316 3.23891 3.24327 3.26976 3.27584 Beta virt. eigenvalues -- 3.30729 3.31701 3.33927 3.34655 3.35890 Beta virt. eigenvalues -- 3.37457 3.38542 3.40443 3.42347 3.42624 Beta virt. eigenvalues -- 3.43416 3.44895 3.46378 3.46683 3.47366 Beta virt. eigenvalues -- 3.48762 3.51107 3.51541 3.52498 3.54380 Beta virt. eigenvalues -- 3.54770 3.55394 3.56220 3.57090 3.58887 Beta virt. eigenvalues -- 3.59631 3.60689 3.61582 3.62551 3.62660 Beta virt. eigenvalues -- 3.62869 3.64751 3.66014 3.67961 3.68807 Beta virt. eigenvalues -- 3.69203 3.70472 3.73026 3.74333 3.74641 Beta virt. eigenvalues -- 3.75576 3.76328 3.77479 3.78329 3.79435 Beta virt. eigenvalues -- 3.80088 3.81692 3.83124 3.83771 3.84923 Beta virt. eigenvalues -- 3.86261 3.87098 3.87985 3.89302 3.90945 Beta virt. eigenvalues -- 3.92439 3.93565 3.94532 3.95794 3.96302 Beta virt. eigenvalues -- 3.97186 3.98764 3.99742 3.99859 4.01915 Beta virt. eigenvalues -- 4.02444 4.03984 4.05199 4.05690 4.06777 Beta virt. eigenvalues -- 4.08924 4.09068 4.10995 4.12300 4.13070 Beta virt. eigenvalues -- 4.14652 4.15402 4.17084 4.18564 4.18757 Beta virt. eigenvalues -- 4.20900 4.21324 4.22066 4.23739 4.24842 Beta virt. eigenvalues -- 4.27512 4.28988 4.29617 4.32635 4.33221 Beta virt. eigenvalues -- 4.34753 4.36867 4.38603 4.39351 4.41757 Beta virt. eigenvalues -- 4.42058 4.43604 4.44888 4.45663 4.47544 Beta virt. eigenvalues -- 4.48142 4.49609 4.52286 4.53616 4.54788 Beta virt. eigenvalues -- 4.56204 4.57530 4.59001 4.60433 4.60876 Beta virt. eigenvalues -- 4.62296 4.63016 4.64161 4.65141 4.67403 Beta virt. eigenvalues -- 4.67564 4.69033 4.70247 4.71697 4.74610 Beta virt. eigenvalues -- 4.76240 4.76917 4.77743 4.79520 4.80644 Beta virt. eigenvalues -- 4.82674 4.83979 4.85363 4.86086 4.88597 Beta virt. eigenvalues -- 4.89818 4.90761 4.91414 4.93724 4.94607 Beta virt. eigenvalues -- 4.94963 4.97541 4.98298 5.00656 5.02222 Beta virt. eigenvalues -- 5.03941 5.04901 5.05325 5.08571 5.09084 Beta virt. eigenvalues -- 5.11244 5.11989 5.13024 5.13239 5.14622 Beta virt. eigenvalues -- 5.16398 5.17496 5.18869 5.19490 5.21118 Beta virt. eigenvalues -- 5.24331 5.24937 5.26664 5.27283 5.28495 Beta virt. eigenvalues -- 5.29194 5.31069 5.33620 5.34810 5.36116 Beta virt. eigenvalues -- 5.39155 5.41189 5.41811 5.44439 5.45465 Beta virt. eigenvalues -- 5.48172 5.48592 5.50651 5.53364 5.55399 Beta virt. eigenvalues -- 5.57461 5.58568 5.61030 5.61870 5.63591 Beta virt. eigenvalues -- 5.66330 5.68488 5.70615 5.74793 5.78712 Beta virt. eigenvalues -- 5.82304 5.84326 5.87267 5.89302 5.89639 Beta virt. eigenvalues -- 5.92426 5.93410 5.94929 5.96334 6.00457 Beta virt. eigenvalues -- 6.01192 6.01977 6.06317 6.06832 6.08840 Beta virt. eigenvalues -- 6.10746 6.12643 6.15695 6.26902 6.32874 Beta virt. eigenvalues -- 6.35780 6.39835 6.43178 6.44904 6.46774 Beta virt. eigenvalues -- 6.53027 6.54977 6.57280 6.58622 6.61697 Beta virt. eigenvalues -- 6.63346 6.65767 6.66261 6.68124 6.69459 Beta virt. eigenvalues -- 6.71408 6.74775 6.77374 6.79767 6.83318 Beta virt. eigenvalues -- 6.90752 6.92642 6.95789 7.00046 7.06189 Beta virt. eigenvalues -- 7.08033 7.10342 7.18088 7.19448 7.22866 Beta virt. eigenvalues -- 7.27391 7.29373 7.31259 7.39498 7.45389 Beta virt. eigenvalues -- 7.49604 7.54636 7.68264 7.85647 7.92981 Beta virt. eigenvalues -- 8.03422 8.33704 8.42185 13.82020 15.98394 Beta virt. eigenvalues -- 16.34109 17.50255 17.79045 18.02740 18.45770 Beta virt. eigenvalues -- 18.53981 19.72188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427815 0.428513 -0.013698 -0.004945 -0.049068 0.012003 2 C 0.428513 7.042405 0.479621 0.452717 -0.632814 0.113920 3 H -0.013698 0.479621 0.378979 0.012120 -0.071565 -0.032133 4 H -0.004945 0.452717 0.012120 0.373639 -0.014855 -0.025903 5 C -0.049068 -0.632814 -0.071565 -0.014855 6.964624 -0.671680 6 C 0.012003 0.113920 -0.032133 -0.025903 -0.671680 6.983735 7 H -0.005117 -0.097899 -0.025887 -0.001287 -0.072475 0.423698 8 H -0.004406 -0.045920 0.001797 -0.019065 -0.078535 0.185534 9 C -0.000016 -0.034120 0.001153 0.006863 0.256661 -0.301547 10 H -0.001004 0.003475 0.001712 0.001211 0.013012 -0.104802 11 C 0.000523 -0.007632 -0.000889 0.000046 -0.109791 0.094688 12 H 0.000093 0.000548 0.000186 -0.000071 -0.005071 -0.000375 13 H 0.000023 0.000399 -0.000160 0.000093 -0.009872 0.006313 14 H 0.000140 0.000009 -0.000096 0.000104 -0.007120 -0.007395 15 C -0.026842 -0.128185 0.005664 -0.020408 -0.866306 -0.057073 16 H -0.009732 -0.040303 -0.001224 -0.006950 -0.140598 0.016728 17 H 0.002956 -0.026711 -0.003974 -0.004541 -0.065555 0.018677 18 H -0.004079 0.019326 0.002068 0.002112 -0.071522 -0.065160 19 O -0.019891 0.011139 0.007924 -0.007394 -0.382678 0.108556 20 O 0.008169 0.013949 0.007221 -0.005099 -0.077419 -0.042053 21 O -0.000173 0.006838 0.000430 -0.000702 -0.039218 0.036229 22 H 0.000025 -0.001622 -0.000183 0.000130 0.022558 -0.026696 7 8 9 10 11 12 1 H -0.005117 -0.004406 -0.000016 -0.001004 0.000523 0.000093 2 C -0.097899 -0.045920 -0.034120 0.003475 -0.007632 0.000548 3 H -0.025887 0.001797 0.001153 0.001712 -0.000889 0.000186 4 H -0.001287 -0.019065 0.006863 0.001211 0.000046 -0.000071 5 C -0.072475 -0.078535 0.256661 0.013012 -0.109791 -0.005071 6 C 0.423698 0.185534 -0.301547 -0.104802 0.094688 -0.000375 7 H 0.570211 -0.080223 -0.043655 -0.013597 -0.007271 -0.005931 8 H -0.080223 0.579425 -0.033479 0.018393 -0.037466 0.001027 9 C -0.043655 -0.033479 5.631670 0.472835 -0.326257 -0.019074 10 H -0.013597 0.018393 0.472835 0.512827 -0.096429 -0.008181 11 C -0.007271 -0.037466 -0.326257 -0.096429 6.424034 0.425037 12 H -0.005931 0.001027 -0.019074 -0.008181 0.425037 0.340508 13 H 0.006145 -0.006132 -0.034145 -0.005586 0.414660 0.000619 14 H -0.011796 -0.002636 -0.028461 -0.010377 0.418472 0.011209 15 C 0.024170 0.062344 -0.081187 -0.011479 0.001943 0.000905 16 H 0.000522 0.007556 -0.003700 -0.001225 0.001455 0.000081 17 H 0.009481 -0.002951 -0.006403 -0.002768 -0.000112 -0.000238 18 H -0.003091 0.008410 0.002606 0.003458 -0.002650 0.000160 19 O 0.006773 0.005006 0.035186 0.007443 0.007028 -0.000068 20 O -0.026397 0.018980 -0.019504 0.013500 0.005502 0.003815 21 O 0.013959 -0.017703 -0.116271 -0.042674 0.022507 0.004243 22 H -0.002439 -0.005961 0.011258 0.018512 0.013500 -0.003441 13 14 15 16 17 18 1 H 0.000023 0.000140 -0.026842 -0.009732 0.002956 -0.004079 2 C 0.000399 0.000009 -0.128185 -0.040303 -0.026711 0.019326 3 H -0.000160 -0.000096 0.005664 -0.001224 -0.003974 0.002068 4 H 0.000093 0.000104 -0.020408 -0.006950 -0.004541 0.002112 5 C -0.009872 -0.007120 -0.866306 -0.140598 -0.065555 -0.071522 6 C 0.006313 -0.007395 -0.057073 0.016728 0.018677 -0.065160 7 H 0.006145 -0.011796 0.024170 0.000522 0.009481 -0.003091 8 H -0.006132 -0.002636 0.062344 0.007556 -0.002951 0.008410 9 C -0.034145 -0.028461 -0.081187 -0.003700 -0.006403 0.002606 10 H -0.005586 -0.010377 -0.011479 -0.001225 -0.002768 0.003458 11 C 0.414660 0.418472 0.001943 0.001455 -0.000112 -0.002650 12 H 0.000619 0.011209 0.000905 0.000081 -0.000238 0.000160 13 H 0.359203 -0.012736 0.001005 0.000030 0.000212 -0.000150 14 H -0.012736 0.391298 0.000501 0.000015 -0.000237 0.000004 15 C 0.001005 0.000501 7.028504 0.529269 0.400737 0.386497 16 H 0.000030 0.000015 0.529269 0.408044 0.004710 0.006817 17 H 0.000212 -0.000237 0.400737 0.004710 0.389652 -0.034058 18 H -0.000150 0.000004 0.386497 0.006817 -0.034058 0.423338 19 O 0.000706 -0.000070 0.062176 0.027367 -0.003880 0.039999 20 O -0.000128 0.001160 0.019104 -0.002944 0.001512 -0.004668 21 O -0.000910 -0.000605 -0.005962 0.000145 0.007519 -0.005544 22 H -0.000617 0.010533 -0.007194 -0.000248 -0.001411 0.000191 19 20 21 22 1 H -0.019891 0.008169 -0.000173 0.000025 2 C 0.011139 0.013949 0.006838 -0.001622 3 H 0.007924 0.007221 0.000430 -0.000183 4 H -0.007394 -0.005099 -0.000702 0.000130 5 C -0.382678 -0.077419 -0.039218 0.022558 6 C 0.108556 -0.042053 0.036229 -0.026696 7 H 0.006773 -0.026397 0.013959 -0.002439 8 H 0.005006 0.018980 -0.017703 -0.005961 9 C 0.035186 -0.019504 -0.116271 0.011258 10 H 0.007443 0.013500 -0.042674 0.018512 11 C 0.007028 0.005502 0.022507 0.013500 12 H -0.000068 0.003815 0.004243 -0.003441 13 H 0.000706 -0.000128 -0.000910 -0.000617 14 H -0.000070 0.001160 -0.000605 0.010533 15 C 0.062176 0.019104 -0.005962 -0.007194 16 H 0.027367 -0.002944 0.000145 -0.000248 17 H -0.003880 0.001512 0.007519 -0.001411 18 H 0.039999 -0.004668 -0.005544 0.000191 19 O 8.742852 -0.321387 0.001982 -0.001405 20 O -0.321387 8.855067 -0.000155 -0.000270 21 O 0.001982 -0.000155 8.597870 0.144850 22 H -0.001405 -0.000270 0.144850 0.797142 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006639 0.000164 0.001182 -0.004674 -0.016455 0.003314 2 C 0.000164 0.003945 -0.005872 0.006424 0.003459 0.010098 3 H 0.001182 -0.005872 0.001040 -0.001290 -0.008772 0.005866 4 H -0.004674 0.006424 -0.001290 0.002195 0.017162 -0.006568 5 C -0.016455 0.003459 -0.008772 0.017162 -0.008587 0.023630 6 C 0.003314 0.010098 0.005866 -0.006568 0.023630 0.016006 7 H -0.000807 0.002853 -0.002427 0.002079 0.026097 -0.014764 8 H 0.002164 -0.000068 0.004712 -0.006748 -0.054209 0.003532 9 C -0.000819 0.001360 -0.001640 0.002198 0.013027 -0.006665 10 H -0.000016 0.001532 0.000159 0.000003 -0.000997 0.002741 11 C 0.000238 0.001162 0.000486 -0.000549 0.006004 -0.004205 12 H 0.000017 -0.000041 0.000079 -0.000061 -0.001361 0.000688 13 H 0.000022 0.000122 0.000044 -0.000044 0.000860 -0.000993 14 H -0.000001 0.000090 0.000044 -0.000019 0.000498 -0.000037 15 C 0.006320 -0.002281 0.003902 -0.007934 -0.029083 -0.004231 16 H 0.001189 0.001239 0.000674 -0.001264 -0.013646 0.001815 17 H 0.000321 -0.001359 0.000199 -0.000755 0.001029 -0.002478 18 H -0.000141 0.001301 0.000036 0.000172 0.009488 -0.002489 19 O 0.005815 -0.020231 0.002347 -0.002553 0.005765 -0.012547 20 O -0.004329 -0.005049 -0.004722 0.002664 0.024759 -0.008473 21 O 0.000020 0.000155 0.000008 -0.000037 -0.000039 -0.001166 22 H -0.000023 -0.000092 -0.000060 0.000076 -0.000147 0.000070 7 8 9 10 11 12 1 H -0.000807 0.002164 -0.000819 -0.000016 0.000238 0.000017 2 C 0.002853 -0.000068 0.001360 0.001532 0.001162 -0.000041 3 H -0.002427 0.004712 -0.001640 0.000159 0.000486 0.000079 4 H 0.002079 -0.006748 0.002198 0.000003 -0.000549 -0.000061 5 C 0.026097 -0.054209 0.013027 -0.000997 0.006004 -0.001361 6 C -0.014764 0.003532 -0.006665 0.002741 -0.004205 0.000688 7 H 0.006909 -0.025447 0.013741 -0.003161 -0.002015 -0.000057 8 H -0.025447 0.090012 -0.038760 0.005573 0.003325 0.000802 9 C 0.013741 -0.038760 0.030517 -0.009457 0.001716 -0.001444 10 H -0.003161 0.005573 -0.009457 0.002534 -0.000393 0.000985 11 C -0.002015 0.003325 0.001716 -0.000393 -0.003428 0.000494 12 H -0.000057 0.000802 -0.001444 0.000985 0.000494 -0.000288 13 H -0.000602 0.000579 0.001343 -0.000016 -0.000645 0.000652 14 H -0.000439 0.000908 -0.000201 0.000365 -0.001215 -0.000211 15 C -0.004979 0.011196 -0.004769 0.000557 0.000110 0.000346 16 H -0.000596 0.002052 -0.001273 -0.000003 0.000217 0.000023 17 H -0.000650 0.001629 0.000907 -0.000151 -0.000099 0.000045 18 H 0.000432 -0.003106 0.001823 -0.000364 -0.000688 -0.000041 19 O 0.003818 -0.006372 0.013580 -0.009218 -0.001449 -0.000838 20 O -0.005521 0.006999 -0.010625 0.005870 -0.000280 0.001303 21 O -0.000306 0.001419 -0.000713 -0.000447 0.000068 0.000009 22 H 0.000450 -0.001099 0.000882 -0.000099 0.000189 -0.000153 13 14 15 16 17 18 1 H 0.000022 -0.000001 0.006320 0.001189 0.000321 -0.000141 2 C 0.000122 0.000090 -0.002281 0.001239 -0.001359 0.001301 3 H 0.000044 0.000044 0.003902 0.000674 0.000199 0.000036 4 H -0.000044 -0.000019 -0.007934 -0.001264 -0.000755 0.000172 5 C 0.000860 0.000498 -0.029083 -0.013646 0.001029 0.009488 6 C -0.000993 -0.000037 -0.004231 0.001815 -0.002478 -0.002489 7 H -0.000602 -0.000439 -0.004979 -0.000596 -0.000650 0.000432 8 H 0.000579 0.000908 0.011196 0.002052 0.001629 -0.003106 9 C 0.001343 -0.000201 -0.004769 -0.001273 0.000907 0.001823 10 H -0.000016 0.000365 0.000557 -0.000003 -0.000151 -0.000364 11 C -0.000645 -0.001215 0.000110 0.000217 -0.000099 -0.000688 12 H 0.000652 -0.000211 0.000346 0.000023 0.000045 -0.000041 13 H -0.000986 -0.000176 -0.000079 0.000028 -0.000054 -0.000052 14 H -0.000176 0.000721 0.000020 -0.000007 0.000004 -0.000001 15 C -0.000079 0.000020 0.026793 0.006751 -0.000903 -0.004898 16 H 0.000028 -0.000007 0.006751 0.003039 0.001291 -0.003387 17 H -0.000054 0.000004 -0.000903 0.001291 -0.004044 0.003775 18 H -0.000052 -0.000001 -0.004898 -0.003387 0.003775 -0.001108 19 O -0.000265 -0.000177 0.011534 0.003363 0.001338 -0.000937 20 O 0.000144 0.000000 0.000124 -0.000039 -0.000033 -0.000486 21 O -0.000068 -0.000059 -0.000194 -0.000067 0.000060 0.000114 22 H 0.000207 -0.000017 -0.000277 -0.000084 0.000086 0.000155 19 20 21 22 1 H 0.005815 -0.004329 0.000020 -0.000023 2 C -0.020231 -0.005049 0.000155 -0.000092 3 H 0.002347 -0.004722 0.000008 -0.000060 4 H -0.002553 0.002664 -0.000037 0.000076 5 C 0.005765 0.024759 -0.000039 -0.000147 6 C -0.012547 -0.008473 -0.001166 0.000070 7 H 0.003818 -0.005521 -0.000306 0.000450 8 H -0.006372 0.006999 0.001419 -0.001099 9 C 0.013580 -0.010625 -0.000713 0.000882 10 H -0.009218 0.005870 -0.000447 -0.000099 11 C -0.001449 -0.000280 0.000068 0.000189 12 H -0.000838 0.001303 0.000009 -0.000153 13 H -0.000265 0.000144 -0.000068 0.000207 14 H -0.000177 0.000000 -0.000059 -0.000017 15 C 0.011534 0.000124 -0.000194 -0.000277 16 H 0.003363 -0.000039 -0.000067 -0.000084 17 H 0.001338 -0.000033 0.000060 0.000086 18 H -0.000937 -0.000486 0.000114 0.000155 19 O 0.483473 -0.180221 0.000271 0.000499 20 O -0.180221 0.880126 -0.000179 -0.000177 21 O 0.000271 -0.000179 0.001233 0.000046 22 H 0.000499 -0.000177 0.000046 -0.000179 Mulliken charges and spin densities: 1 2 1 H 0.258709 0.000140 2 C -1.557653 -0.001090 3 H 0.250934 -0.004007 4 H 0.262186 0.000477 5 C 2.109286 -0.001519 6 C -0.665266 0.003143 7 H 0.342106 -0.005391 8 H 0.446004 -0.000907 9 C 0.629586 0.004725 10 H 0.231744 -0.004002 11 C -1.240899 -0.000955 12 H 0.254019 0.000948 13 H 0.281029 0.000020 14 H 0.248083 0.000091 15 C -1.318183 0.008025 16 H 0.204186 0.001316 17 H 0.317384 0.000158 18 H 0.295934 -0.000402 19 O -0.327364 0.296995 20 O -0.447956 0.701853 21 O -0.606656 0.000127 22 H 0.032788 0.000254 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.785823 -0.004480 5 C 2.109286 -0.001519 6 C 0.122845 -0.003155 9 C 0.861330 0.000723 11 C -0.457768 0.000104 15 C -0.500679 0.009097 19 O -0.327364 0.296995 20 O -0.447956 0.701853 21 O -0.573869 0.000381 Electronic spatial extent (au): = 1371.7527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5007 Y= 1.2134 Z= 0.7352 Tot= 2.0652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1218 YY= -60.1940 ZZ= -55.5117 XY= 4.8403 XZ= 5.2162 YZ= -2.5392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8207 YY= -4.2515 ZZ= 0.4308 XY= 4.8403 XZ= 5.2162 YZ= -2.5392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8768 YYY= 0.2970 ZZZ= -5.1335 XYY= -2.3515 XXY= 6.1060 XXZ= -9.6927 XZZ= -4.8661 YZZ= 2.6744 YYZ= 0.2215 XYZ= 0.7033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.5263 YYYY= -471.9394 ZZZZ= -252.6185 XXXY= -31.8355 XXXZ= 30.3789 YYYX= -8.8087 YYYZ= -2.4136 ZZZX= 1.1941 ZZZY= 3.6810 XXYY= -259.3861 XXZZ= -211.3223 YYZZ= -118.4384 XXYZ= -16.3746 YYXZ= 9.1340 ZZXY= -8.6852 N-N= 5.088612660390D+02 E-N=-2.098045781905D+03 KE= 4.593291148669D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.06727 -0.38083 -0.35600 2 C(13) 0.00300 3.37500 1.20428 1.12578 3 H(1) -0.00012 -0.52665 -0.18792 -0.17567 4 H(1) -0.00038 -1.68211 -0.60022 -0.56109 5 C(13) -0.00924 -10.38375 -3.70518 -3.46365 6 C(13) 0.00257 2.89440 1.03279 0.96547 7 H(1) -0.00019 -0.83313 -0.29728 -0.27790 8 H(1) -0.00042 -1.87690 -0.66972 -0.62607 9 C(13) -0.00044 -0.49897 -0.17804 -0.16644 10 H(1) -0.00002 -0.10597 -0.03781 -0.03535 11 C(13) 0.00000 -0.00376 -0.00134 -0.00126 12 H(1) 0.00001 0.03342 0.01193 0.01115 13 H(1) 0.00005 0.21835 0.07791 0.07283 14 H(1) 0.00008 0.35371 0.12621 0.11798 15 C(13) -0.00103 -1.15915 -0.41362 -0.38665 16 H(1) -0.00007 -0.33001 -0.11776 -0.11008 17 H(1) -0.00048 -2.13757 -0.76274 -0.71302 18 H(1) -0.00011 -0.49134 -0.17532 -0.16389 19 O(17) 0.04024 -24.39050 -8.70314 -8.13580 20 O(17) 0.04010 -24.30817 -8.67376 -8.10833 21 O(17) 0.00010 -0.05930 -0.02116 -0.01978 22 H(1) -0.00001 -0.03756 -0.01340 -0.01253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000563 0.000276 -0.000839 2 Atom -0.006494 -0.006034 0.012528 3 Atom -0.007059 -0.003390 0.010448 4 Atom -0.003270 0.000836 0.002434 5 Atom -0.006685 0.005790 0.000896 6 Atom 0.004023 -0.003872 -0.000150 7 Atom 0.000686 -0.005827 0.005141 8 Atom -0.000994 -0.000363 0.001357 9 Atom 0.005420 -0.002205 -0.003215 10 Atom 0.010386 -0.004263 -0.006123 11 Atom 0.003283 -0.001676 -0.001608 12 Atom 0.004148 -0.002160 -0.001988 13 Atom 0.002312 -0.001125 -0.001187 14 Atom 0.001763 -0.001220 -0.000543 15 Atom -0.003496 0.008663 -0.005167 16 Atom -0.004086 0.008564 -0.004478 17 Atom -0.001971 0.004061 -0.002089 18 Atom -0.002661 0.006996 -0.004335 19 Atom 1.518303 -0.795111 -0.723192 20 Atom 2.724600 -1.420936 -1.303664 21 Atom 0.001934 0.000071 -0.002004 22 Atom 0.001448 -0.000222 -0.001226 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005702 0.004995 0.005124 2 Atom -0.001108 0.014557 0.003312 3 Atom 0.001859 0.005217 0.006106 4 Atom 0.000080 0.000825 0.004628 5 Atom -0.004112 -0.002988 0.010274 6 Atom 0.003732 -0.017143 -0.001977 7 Atom -0.003549 -0.011580 0.002892 8 Atom -0.002154 -0.003558 0.003516 9 Atom -0.003709 -0.002072 0.000837 10 Atom -0.004410 0.002192 -0.001009 11 Atom -0.000392 -0.001374 0.000329 12 Atom 0.000970 -0.001888 -0.000295 13 Atom -0.000313 -0.000281 0.000004 14 Atom -0.000425 -0.001503 0.000196 15 Atom -0.002239 0.000069 0.002252 16 Atom 0.002012 -0.000007 -0.000423 17 Atom -0.001345 -0.000294 0.001762 18 Atom -0.004525 0.000852 -0.002084 19 Atom 0.343492 0.459197 0.112428 20 Atom 0.620570 0.835391 0.133842 21 Atom -0.002673 -0.000587 0.000265 22 Atom -0.001614 0.000035 -0.000043 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.910 -1.038 -0.971 -0.1921 0.7535 -0.6287 1 H(1) Bbb -0.0051 -2.745 -0.979 -0.916 0.7745 -0.2771 -0.5687 Bcc 0.0106 5.655 2.018 1.886 0.6027 0.5962 0.5303 Baa -0.0151 -2.027 -0.723 -0.676 0.8365 0.2753 -0.4737 2 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 -0.2845 0.9572 0.0538 Bcc 0.0206 2.767 0.987 0.923 0.4683 0.0897 0.8790 Baa -0.0085 -4.538 -1.619 -1.514 0.9671 -0.0548 -0.2485 3 H(1) Bbb -0.0057 -3.039 -1.084 -1.014 -0.0352 0.9385 -0.3436 Bcc 0.0142 7.576 2.703 2.527 0.2521 0.3410 0.9056 Baa -0.0037 -1.962 -0.700 -0.654 0.7928 0.4295 -0.4324 4 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.6053 0.6373 -0.4769 Bcc 0.0064 3.404 1.215 1.135 0.0707 0.6399 0.7652 Baa -0.0079 -1.064 -0.380 -0.355 0.9378 0.3387 -0.0768 5 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.2627 -0.5470 0.7948 Bcc 0.0151 2.025 0.722 0.675 -0.2272 0.7655 0.6020 Baa -0.0154 -2.070 -0.738 -0.690 0.6683 -0.0896 0.7385 6 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 -0.0675 0.9813 0.1801 Bcc 0.0199 2.672 0.954 0.891 0.7409 0.1702 -0.6497 Baa -0.0092 -4.906 -1.751 -1.637 0.7652 0.3333 0.5508 7 H(1) Bbb -0.0065 -3.442 -1.228 -1.148 -0.1370 0.9203 -0.3665 Bcc 0.0156 8.348 2.979 2.785 -0.6291 0.2050 0.7498 Baa -0.0037 -1.952 -0.696 -0.651 0.6801 -0.2789 0.6780 8 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.5476 0.8082 -0.2167 Bcc 0.0064 3.427 1.223 1.143 -0.4875 0.5187 0.7023 Baa -0.0037 -0.498 -0.178 -0.166 0.4002 0.9052 0.1433 9 C(13) Bbb -0.0037 -0.495 -0.176 -0.165 0.1338 -0.2123 0.9680 Bcc 0.0074 0.993 0.354 0.331 0.9066 -0.3682 -0.2061 Baa -0.0066 -3.507 -1.251 -1.170 -0.0290 0.3534 0.9350 10 H(1) Bbb -0.0054 -2.856 -1.019 -0.953 0.2970 0.8962 -0.3295 Bcc 0.0119 6.363 2.270 2.122 0.9544 -0.2682 0.1309 Baa -0.0021 -0.281 -0.100 -0.094 0.1803 -0.4987 0.8478 11 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 0.2005 0.8625 0.4647 Bcc 0.0037 0.494 0.176 0.165 0.9630 -0.0862 -0.2555 Baa -0.0025 -1.347 -0.481 -0.449 0.2595 0.0867 0.9618 12 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 -0.1614 0.9858 -0.0453 Bcc 0.0048 2.576 0.919 0.859 0.9522 0.1435 -0.2698 Baa -0.0012 -0.649 -0.232 -0.216 0.1024 0.3035 0.9473 13 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.0605 0.9487 -0.3105 Bcc 0.0024 1.261 0.450 0.421 0.9929 -0.0891 -0.0788 Baa -0.0013 -0.690 -0.246 -0.230 0.4146 0.6171 0.6688 14 H(1) Bbb -0.0013 -0.677 -0.241 -0.226 -0.1885 0.7773 -0.6003 Bcc 0.0026 1.367 0.488 0.456 0.8903 -0.1228 -0.4386 Baa -0.0056 -0.754 -0.269 -0.252 -0.2272 -0.1863 0.9559 15 C(13) Bbb -0.0038 -0.506 -0.181 -0.169 0.9592 0.1269 0.2527 Bcc 0.0094 1.261 0.450 0.421 -0.1684 0.9743 0.1499 Baa -0.0045 -2.411 -0.860 -0.804 -0.4241 0.0943 0.9007 16 H(1) Bbb -0.0044 -2.332 -0.832 -0.778 0.8926 -0.1247 0.4333 Bcc 0.0089 4.743 1.692 1.582 0.1531 0.9877 -0.0313 Baa -0.0026 -1.371 -0.489 -0.457 -0.1836 -0.2871 0.9401 17 H(1) Bbb -0.0022 -1.195 -0.426 -0.398 0.9627 0.1409 0.2310 Bcc 0.0048 2.566 0.916 0.856 -0.1988 0.9475 0.2505 Baa -0.0047 -2.515 -0.897 -0.839 -0.1495 0.1170 0.9818 18 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.9197 0.3809 0.0946 Bcc 0.0092 4.888 1.744 1.630 -0.3629 0.9172 -0.1645 Baa -0.8772 63.476 22.650 21.173 -0.0066 0.8171 -0.5765 19 O(17) Bbb -0.7839 56.723 20.240 18.921 -0.2416 0.5581 0.7938 Bcc 1.6611 -120.199 -42.890 -40.094 0.9704 0.1446 0.1937 Baa -1.5147 109.599 39.108 36.558 -0.0940 0.9660 -0.2407 20 O(17) Bbb -1.4678 106.210 37.898 35.428 -0.2214 0.2154 0.9511 Bcc 2.9825 -215.810 -77.006 -71.986 0.9706 0.1427 0.1936 Baa -0.0021 0.154 0.055 0.051 0.3024 0.2574 0.9178 21 O(17) Bbb -0.0018 0.129 0.046 0.043 0.4994 0.7773 -0.3826 Bcc 0.0039 -0.282 -0.101 -0.094 0.8119 -0.5740 -0.1065 Baa -0.0012 -0.660 -0.235 -0.220 0.2426 0.4227 0.8732 22 H(1) Bbb -0.0012 -0.637 -0.227 -0.213 0.4599 0.7424 -0.4871 Bcc 0.0024 1.297 0.463 0.433 0.8542 -0.5198 0.0143 --------------------------------------------------------------------------------- 1\1\GINC-NODE134\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.0698483 373,0.4794010843,0.7315302728\C,2.1082599469,0.2418520206,1.1853945082 \H,2.1602450946,-0.7551705917,1.6188335268\H,1.9155555599,0.9602384286 ,1.9816988146\C,0.997041929,0.3228853611,0.1525811063\C,-0.3341644843, -0.1190720699,0.7558697636\H,-0.1959397799,-1.134512428,1.1271635896\H ,-0.5461182889,0.5152107355,1.619162462\C,-1.5495154931,-0.087883712,- 0.1609574991\H,-1.2494125201,-0.4105642497,-1.164526244\C,-2.645626591 1,-1.0116989588,0.3458808825\H,-2.3102572867,-2.0488642372,0.333838656 4\H,-3.5343299736,-0.939421136,-0.2837432151\H,-2.9258552926,-0.744170 3953,1.365639892\C,0.96482159,1.6742425763,-0.5348760897\H,1.953425494 6,1.9228849061,-0.9198874909\H,0.6607543449,2.4378717712,0.1787395086\ H,0.2498710995,1.6849648422,-1.3537294482\O,1.3378583031,-0.6028132182 ,-0.9580985313\O,1.4326954033,-1.8428051351,-0.5888418319\O,-2.0069886 399,1.2608310579,-0.21408004\H,-2.7689077529,1.3037443481,-0.792151593 \\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0511338\S2=0.754672\S2-1= 0.\S2A=0.750014\RMSD=6.229e-09\RMSF=7.646e-06\Dipole=-0.5848544,0.4829 392,0.2913146\Quadrupole=2.9219504,-3.2265842,0.3046338,3.5103693,3.87 24963,-1.9483195\PG=C01 [X(C6H13O3)]\\@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 5 days 16 hours 17 minutes 32.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 21:25:17 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: "c5t-oh-avtz-r02.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.0698483373,0.4794010843,0.7315302728 C,0,2.1082599469,0.2418520206,1.1853945082 H,0,2.1602450946,-0.7551705917,1.6188335268 H,0,1.9155555599,0.9602384286,1.9816988146 C,0,0.997041929,0.3228853611,0.1525811063 C,0,-0.3341644843,-0.1190720699,0.7558697636 H,0,-0.1959397799,-1.134512428,1.1271635896 H,0,-0.5461182889,0.5152107355,1.619162462 C,0,-1.5495154931,-0.087883712,-0.1609574991 H,0,-1.2494125201,-0.4105642497,-1.164526244 C,0,-2.6456265911,-1.0116989588,0.3458808825 H,0,-2.3102572867,-2.0488642372,0.3338386564 H,0,-3.5343299736,-0.939421136,-0.2837432151 H,0,-2.9258552926,-0.7441703953,1.365639892 C,0,0.96482159,1.6742425763,-0.5348760897 H,0,1.9534254946,1.9228849061,-0.9198874909 H,0,0.6607543449,2.4378717712,0.1787395086 H,0,0.2498710995,1.6849648422,-1.3537294482 O,0,1.3378583031,-0.6028132182,-0.9580985313 O,0,1.4326954033,-1.8428051351,-0.5888418319 O,0,-2.0069886399,1.2608310579,-0.21408004 H,0,-2.7689077529,1.3037443481,-0.792151593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0895 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5269 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5165 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4855 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.092 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5227 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5205 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4252 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0915 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0885 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2973 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9574 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8724 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4675 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5313 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7448 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7643 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.408 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.7107 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.7924 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8932 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.7407 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.3651 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.7815 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.0785 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2672 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.8745 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.2432 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.9897 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.0097 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.0706 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.238 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 107.3392 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.8887 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 109.4125 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.8554 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.6474 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.7588 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3527 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.8852 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8256 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.2903 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.1344 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5048 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.3596 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.9653 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.164 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.6492 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5528 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.6866 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 175.3904 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -55.3358 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 56.9642 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 54.6341 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -176.0922 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -63.7921 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -65.2312 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 64.0426 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 176.3426 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -57.6925 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 57.6463 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 179.8062 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.629 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -70.0321 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 52.1277 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 60.4465 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 175.7854 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -62.0548 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 51.8095 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -67.998 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 173.0619 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 178.9377 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 59.1302 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -59.8099 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -63.658 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 176.5345 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 57.5944 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.1645 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -58.7529 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 179.4112 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 38.1502 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 158.2722 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -80.2966 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -83.3553 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 36.7666 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 158.1978 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 160.4439 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -79.4342 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 41.997 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -63.7244 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 176.6846 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 56.7786 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 56.5051 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -63.0859 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 177.0082 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 176.9204 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 57.3294 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -62.5765 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 179.5836 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 61.358 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -58.7455 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 3.069848 0.479401 0.731530 2 6 0 2.108260 0.241852 1.185395 3 1 0 2.160245 -0.755171 1.618834 4 1 0 1.915556 0.960238 1.981699 5 6 0 0.997042 0.322885 0.152581 6 6 0 -0.334164 -0.119072 0.755870 7 1 0 -0.195940 -1.134512 1.127164 8 1 0 -0.546118 0.515211 1.619162 9 6 0 -1.549515 -0.087884 -0.160957 10 1 0 -1.249413 -0.410564 -1.164526 11 6 0 -2.645627 -1.011699 0.345881 12 1 0 -2.310257 -2.048864 0.333839 13 1 0 -3.534330 -0.939421 -0.283743 14 1 0 -2.925855 -0.744170 1.365640 15 6 0 0.964822 1.674243 -0.534876 16 1 0 1.953425 1.922885 -0.919887 17 1 0 0.660754 2.437872 0.178740 18 1 0 0.249871 1.684965 -1.353729 19 8 0 1.337858 -0.602813 -0.958099 20 8 0 1.432695 -1.842805 -0.588842 21 8 0 -2.006989 1.260831 -0.214080 22 1 0 -2.768908 1.303744 -0.792152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089530 0.000000 3 H 1.771681 1.088405 0.000000 4 H 1.768196 1.089640 1.770359 0.000000 5 C 2.157824 1.519235 2.159894 2.143725 0.000000 6 C 3.456308 2.506032 2.715034 2.780073 1.526890 7 H 3.664235 2.684605 2.436647 3.094612 2.120619 8 H 3.723491 2.703443 2.989694 2.527711 2.137567 9 C 4.738868 3.911612 4.168363 4.206692 2.598460 10 H 4.800321 4.149908 4.414930 4.668496 2.705416 11 C 5.919355 4.987546 4.978214 5.231522 3.884265 12 H 5.957837 5.049339 4.828069 5.443127 4.073853 13 H 6.830740 5.949167 6.006824 6.200176 4.724101 14 H 6.152047 5.132937 5.092411 5.169506 4.242551 15 C 2.731770 2.513668 3.459704 2.783316 1.516510 16 H 2.461143 2.698529 3.695925 3.057340 2.150548 17 H 3.153557 2.816226 3.810231 2.647374 2.141715 18 H 3.708634 3.461695 4.294173 3.798001 2.163908 19 O 2.650627 2.429309 2.709264 3.379241 1.485491 20 O 3.133097 2.819592 2.566341 3.833782 2.330175 21 O 5.222938 4.464540 4.978923 4.505347 3.168341 22 H 6.090338 5.368898 5.860762 5.454946 4.004620 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 H 1.092023 1.756780 0.000000 9 C 1.522703 2.141694 2.130576 0.000000 10 H 2.147223 2.624071 3.016721 1.096054 0.000000 11 C 2.511520 2.574189 2.891476 1.520454 2.142920 12 H 2.794128 2.436338 3.367302 2.160786 2.460593 13 H 3.463355 3.629541 3.829675 2.163257 2.505258 14 H 2.734854 2.767973 2.704341 2.157666 3.053440 15 C 2.563078 3.463935 2.875096 3.093024 3.105755 16 H 3.494398 4.261205 3.830932 4.109715 3.970265 17 H 2.803730 3.794122 2.688491 3.373444 3.683299 18 H 2.836557 3.781935 3.292417 2.793473 2.583581 19 O 2.442817 2.642642 3.382546 3.039328 2.602603 20 O 2.810925 2.469576 3.788301 3.486605 3.094581 21 O 2.375558 3.288845 2.459852 1.425179 2.066599 22 H 3.216948 4.031009 3.372983 1.954981 2.320858 11 12 13 14 15 11 C 0.000000 12 H 1.090105 0.000000 13 H 1.091533 1.763696 0.000000 14 H 1.090875 1.773641 1.768850 0.000000 15 C 4.585341 5.034117 5.209287 4.959642 0.000000 16 H 5.600467 5.960337 6.221972 6.012005 1.089676 17 H 4.781174 5.383472 5.405435 4.939422 1.088501 18 H 4.306342 4.831524 4.727838 4.835381 1.087102 19 O 4.211378 4.131454 4.930140 4.857880 2.345902 20 O 4.265812 3.860504 5.057720 4.901424 3.548442 21 O 2.426068 3.368422 2.679316 2.712907 3.017528 22 H 2.582943 3.566258 2.424075 2.979035 3.760877 16 17 18 19 20 16 H 0.000000 17 H 1.772905 0.000000 18 H 1.773957 1.756176 0.000000 19 O 2.599910 3.316118 2.564014 0.000000 20 O 3.815910 4.416930 3.798590 1.297276 0.000000 21 O 4.076930 2.942207 2.563612 3.900607 4.648057 22 H 4.764460 3.740516 3.094144 4.530787 5.253149 21 22 21 O 0.000000 22 H 0.957355 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 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 3.066462 0.519741 0.717337 2 6 0 2.107812 0.273030 1.172527 3 1 0 2.171546 -0.721332 1.610487 4 1 0 1.906880 0.992732 1.965603 5 6 0 0.995509 0.336354 0.139643 6 6 0 -0.330312 -0.118392 0.745283 7 1 0 -0.180141 -1.130445 1.121159 8 1 0 -0.549494 0.517293 1.605734 9 6 0 -1.546133 -0.105599 -0.171362 10 1 0 -1.242483 -0.429314 -1.173530 11 6 0 -2.631258 -1.039854 0.339960 12 1 0 -2.283781 -2.073070 0.332552 13 1 0 -3.520875 -0.980845 -0.289756 14 1 0 -2.914387 -0.770980 1.358563 15 6 0 0.947341 1.684097 -0.553950 16 1 0 1.932889 1.942530 -0.940345 17 1 0 0.634508 2.447359 0.156261 18 1 0 0.232145 1.682726 -1.372658 19 8 0 1.346903 -0.590344 -0.966899 20 8 0 1.456315 -1.827447 -0.592026 21 8 0 -2.019364 1.237417 -0.230505 22 1 0 -2.781852 1.268781 -0.808569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2612821 1.1384487 0.9493852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.8760946670 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.8612660390 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r02.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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051133833 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.15720104D+03 **** Warning!!: The largest beta MO coefficient is 0.14884454D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.10D+01 1.26D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D+01 3.65D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.37D-01 1.18D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.26D-02 9.86D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.47D-04 8.67D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.34D-06 6.88D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-08 9.44D-06. 38 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.28D-10 7.68D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-12 5.85D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.12D-14 5.73D-09. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.60D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 507 with 69 vectors. Isotropic polarizability for W= 0.000000 88.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36406 -19.31516 -19.25773 -10.35998 -10.34403 Alpha occ. eigenvalues -- -10.28952 -10.28290 -10.28058 -10.27889 -1.30049 Alpha occ. eigenvalues -- -1.13376 -0.99015 -0.89566 -0.86215 -0.80014 Alpha occ. eigenvalues -- -0.79711 -0.70630 -0.66729 -0.62048 -0.60204 Alpha occ. eigenvalues -- -0.58961 -0.57684 -0.54668 -0.53533 -0.50904 Alpha occ. eigenvalues -- -0.49863 -0.48862 -0.47702 -0.47331 -0.46200 Alpha occ. eigenvalues -- -0.45871 -0.44441 -0.42715 -0.40710 -0.36719 Alpha occ. eigenvalues -- -0.35752 -0.35681 Alpha virt. eigenvalues -- 0.02811 0.03380 0.03703 0.04452 0.05093 Alpha virt. eigenvalues -- 0.05363 0.05607 0.05996 0.06999 0.07484 Alpha virt. eigenvalues -- 0.07681 0.08293 0.09184 0.09825 0.10397 Alpha virt. eigenvalues -- 0.11269 0.11627 0.12001 0.12547 0.12714 Alpha virt. eigenvalues -- 0.13211 0.13330 0.13932 0.14229 0.14323 Alpha virt. eigenvalues -- 0.14845 0.14994 0.15236 0.16024 0.17049 Alpha virt. eigenvalues -- 0.17328 0.17895 0.18380 0.18653 0.19675 Alpha virt. eigenvalues -- 0.19993 0.20260 0.20907 0.21156 0.21788 Alpha virt. eigenvalues -- 0.22452 0.22847 0.23313 0.23564 0.24096 Alpha virt. eigenvalues -- 0.24428 0.24889 0.25487 0.26033 0.26058 Alpha virt. eigenvalues -- 0.27147 0.27745 0.28010 0.28380 0.28822 Alpha virt. eigenvalues -- 0.29348 0.29671 0.30158 0.30435 0.30937 Alpha virt. eigenvalues -- 0.32164 0.32579 0.33376 0.33666 0.34086 Alpha virt. eigenvalues -- 0.34388 0.34667 0.34965 0.35520 0.35927 Alpha virt. eigenvalues -- 0.36729 0.36968 0.37396 0.37879 0.38166 Alpha virt. eigenvalues -- 0.38650 0.38850 0.39101 0.39443 0.39903 Alpha virt. eigenvalues -- 0.40600 0.40946 0.41142 0.41529 0.42160 Alpha virt. eigenvalues -- 0.42610 0.42874 0.43127 0.43546 0.44393 Alpha virt. eigenvalues -- 0.44453 0.45184 0.45654 0.45893 0.46729 Alpha virt. eigenvalues -- 0.47095 0.47545 0.48201 0.48449 0.48876 Alpha virt. eigenvalues -- 0.49838 0.49926 0.50211 0.50567 0.50775 Alpha virt. eigenvalues -- 0.51251 0.51608 0.52270 0.53013 0.53226 Alpha virt. eigenvalues -- 0.54183 0.54647 0.55040 0.55544 0.56105 Alpha virt. eigenvalues -- 0.56690 0.56988 0.57237 0.58192 0.58494 Alpha virt. eigenvalues -- 0.59965 0.60234 0.60548 0.61587 0.61792 Alpha virt. eigenvalues -- 0.62245 0.63029 0.63499 0.63728 0.64780 Alpha virt. eigenvalues -- 0.65393 0.65748 0.66383 0.67294 0.68108 Alpha virt. eigenvalues -- 0.69318 0.69580 0.70285 0.71369 0.72213 Alpha virt. eigenvalues -- 0.72974 0.73427 0.73905 0.74225 0.74894 Alpha virt. eigenvalues -- 0.75443 0.75879 0.77024 0.77254 0.77597 Alpha virt. eigenvalues -- 0.78104 0.79226 0.80174 0.80950 0.81344 Alpha virt. eigenvalues -- 0.81995 0.82313 0.82941 0.83526 0.84398 Alpha virt. eigenvalues -- 0.84735 0.85073 0.85579 0.86230 0.87014 Alpha virt. eigenvalues -- 0.87841 0.87890 0.88832 0.89468 0.89888 Alpha virt. eigenvalues -- 0.90195 0.90577 0.90997 0.91743 0.91896 Alpha virt. eigenvalues -- 0.92797 0.93926 0.94068 0.94851 0.94946 Alpha virt. eigenvalues -- 0.95918 0.96137 0.96781 0.97848 0.98414 Alpha virt. eigenvalues -- 0.98583 0.99824 1.00044 1.00371 1.01200 Alpha virt. eigenvalues -- 1.01428 1.01927 1.02916 1.03977 1.04763 Alpha virt. eigenvalues -- 1.05207 1.05931 1.06865 1.07033 1.07485 Alpha virt. eigenvalues -- 1.08260 1.09007 1.09762 1.10400 1.11028 Alpha virt. eigenvalues -- 1.11518 1.12262 1.12567 1.13069 1.13517 Alpha virt. eigenvalues -- 1.14211 1.14572 1.14926 1.16667 1.17101 Alpha virt. eigenvalues -- 1.17794 1.18468 1.18675 1.19429 1.19986 Alpha virt. eigenvalues -- 1.20608 1.21338 1.22574 1.23150 1.24075 Alpha virt. eigenvalues -- 1.24422 1.25159 1.26578 1.27148 1.28291 Alpha virt. eigenvalues -- 1.29705 1.29947 1.30636 1.31098 1.31666 Alpha virt. eigenvalues -- 1.31793 1.32813 1.33442 1.34444 1.35490 Alpha virt. eigenvalues -- 1.36525 1.36957 1.37680 1.38004 1.39399 Alpha virt. eigenvalues -- 1.40282 1.40445 1.41099 1.42257 1.43297 Alpha virt. eigenvalues -- 1.44182 1.44657 1.45042 1.45623 1.46406 Alpha virt. eigenvalues -- 1.47437 1.47920 1.48791 1.48889 1.50006 Alpha virt. eigenvalues -- 1.50984 1.51761 1.52730 1.53574 1.53725 Alpha virt. eigenvalues -- 1.54065 1.54708 1.55995 1.56143 1.56930 Alpha virt. eigenvalues -- 1.57710 1.58079 1.58961 1.59494 1.59576 Alpha virt. eigenvalues -- 1.60197 1.61036 1.61395 1.62198 1.62440 Alpha virt. eigenvalues -- 1.63467 1.64305 1.65417 1.65713 1.66124 Alpha virt. eigenvalues -- 1.66822 1.67780 1.68090 1.69285 1.70269 Alpha virt. eigenvalues -- 1.71363 1.72155 1.72545 1.73010 1.73569 Alpha virt. eigenvalues -- 1.74253 1.74440 1.76078 1.76916 1.77936 Alpha virt. eigenvalues -- 1.78375 1.78472 1.79353 1.79566 1.80302 Alpha virt. eigenvalues -- 1.81256 1.81975 1.82417 1.83565 1.84695 Alpha virt. eigenvalues -- 1.85172 1.85902 1.86380 1.88044 1.88502 Alpha virt. eigenvalues -- 1.88801 1.90109 1.91877 1.93111 1.93807 Alpha virt. eigenvalues -- 1.94040 1.94280 1.96140 1.96793 1.98060 Alpha virt. eigenvalues -- 1.98774 1.99425 2.00064 2.00971 2.01735 Alpha virt. eigenvalues -- 2.03019 2.04686 2.05006 2.05807 2.07208 Alpha virt. eigenvalues -- 2.08096 2.08621 2.09207 2.09792 2.10792 Alpha virt. eigenvalues -- 2.12116 2.12385 2.13320 2.13950 2.15026 Alpha virt. eigenvalues -- 2.16653 2.17028 2.17718 2.18518 2.20596 Alpha virt. eigenvalues -- 2.21536 2.22973 2.23730 2.24964 2.25414 Alpha virt. eigenvalues -- 2.26338 2.26944 2.28143 2.28949 2.31227 Alpha virt. eigenvalues -- 2.31662 2.32900 2.33689 2.34424 2.35193 Alpha virt. eigenvalues -- 2.36362 2.37411 2.38495 2.39192 2.40681 Alpha virt. eigenvalues -- 2.42752 2.44161 2.44602 2.47981 2.49454 Alpha virt. eigenvalues -- 2.50038 2.50702 2.53171 2.53312 2.56694 Alpha virt. eigenvalues -- 2.57177 2.58542 2.59332 2.61333 2.62712 Alpha virt. eigenvalues -- 2.65091 2.66896 2.69693 2.70805 2.71144 Alpha virt. eigenvalues -- 2.73174 2.74818 2.77374 2.77847 2.80178 Alpha virt. eigenvalues -- 2.80977 2.84214 2.86945 2.87659 2.91211 Alpha virt. eigenvalues -- 2.92755 2.96927 2.97915 2.98504 3.00451 Alpha virt. eigenvalues -- 3.02391 3.03784 3.05985 3.07667 3.08698 Alpha virt. eigenvalues -- 3.10324 3.15644 3.17976 3.19144 3.22227 Alpha virt. eigenvalues -- 3.23761 3.24058 3.26876 3.27445 3.29950 Alpha virt. eigenvalues -- 3.31577 3.33806 3.34539 3.35749 3.37335 Alpha virt. eigenvalues -- 3.38166 3.40057 3.42246 3.42493 3.43172 Alpha virt. eigenvalues -- 3.44800 3.46332 3.46490 3.47309 3.48691 Alpha virt. eigenvalues -- 3.51067 3.51446 3.52401 3.54332 3.54714 Alpha virt. eigenvalues -- 3.55203 3.56149 3.57011 3.58863 3.59564 Alpha virt. eigenvalues -- 3.60639 3.61522 3.62511 3.62605 3.62830 Alpha virt. eigenvalues -- 3.64603 3.65895 3.67941 3.68772 3.69065 Alpha virt. eigenvalues -- 3.70418 3.72938 3.74281 3.74540 3.75520 Alpha virt. eigenvalues -- 3.76258 3.77423 3.78265 3.79290 3.80043 Alpha virt. eigenvalues -- 3.81678 3.83072 3.83733 3.84892 3.86194 Alpha virt. eigenvalues -- 3.87036 3.87947 3.89258 3.90896 3.92403 Alpha virt. eigenvalues -- 3.93442 3.94426 3.95702 3.96258 3.97124 Alpha virt. eigenvalues -- 3.98667 3.99651 3.99789 4.01840 4.02414 Alpha virt. eigenvalues -- 4.03937 4.05161 4.05666 4.06724 4.08866 Alpha virt. eigenvalues -- 4.08978 4.10971 4.12215 4.13016 4.14590 Alpha virt. eigenvalues -- 4.15351 4.17034 4.18511 4.18696 4.20708 Alpha virt. eigenvalues -- 4.21215 4.22018 4.23633 4.24810 4.27347 Alpha virt. eigenvalues -- 4.28885 4.29441 4.32564 4.33176 4.34626 Alpha virt. eigenvalues -- 4.36821 4.38525 4.39283 4.41630 4.42025 Alpha virt. eigenvalues -- 4.43484 4.44702 4.45604 4.47132 4.47995 Alpha virt. eigenvalues -- 4.49555 4.52205 4.53228 4.54712 4.56061 Alpha virt. eigenvalues -- 4.56870 4.58924 4.60214 4.60610 4.62079 Alpha virt. eigenvalues -- 4.62780 4.64084 4.65017 4.67022 4.67449 Alpha virt. eigenvalues -- 4.68829 4.70092 4.71478 4.74164 4.75540 Alpha virt. eigenvalues -- 4.76853 4.77154 4.79418 4.80569 4.82144 Alpha virt. eigenvalues -- 4.83619 4.85233 4.86048 4.88530 4.89327 Alpha virt. eigenvalues -- 4.90535 4.91019 4.93447 4.94494 4.94732 Alpha virt. eigenvalues -- 4.97461 4.98141 5.00518 5.02063 5.03861 Alpha virt. eigenvalues -- 5.04787 5.05281 5.08516 5.08954 5.11191 Alpha virt. eigenvalues -- 5.11947 5.12928 5.13185 5.14480 5.16171 Alpha virt. eigenvalues -- 5.17383 5.18829 5.19382 5.21048 5.24286 Alpha virt. eigenvalues -- 5.24875 5.26625 5.27244 5.28361 5.29018 Alpha virt. eigenvalues -- 5.31022 5.33538 5.34736 5.36086 5.39110 Alpha virt. eigenvalues -- 5.41112 5.41781 5.44377 5.45427 5.48153 Alpha virt. eigenvalues -- 5.48573 5.50615 5.53326 5.55362 5.57374 Alpha virt. eigenvalues -- 5.58534 5.60995 5.61822 5.63426 5.66242 Alpha virt. eigenvalues -- 5.68439 5.70565 5.74738 5.78312 5.81879 Alpha virt. eigenvalues -- 5.84267 5.87001 5.88939 5.89597 5.92349 Alpha virt. eigenvalues -- 5.93357 5.94895 5.96133 6.00317 6.01061 Alpha virt. eigenvalues -- 6.01718 6.05603 6.06559 6.07043 6.10064 Alpha virt. eigenvalues -- 6.11898 6.15636 6.25767 6.30274 6.32314 Alpha virt. eigenvalues -- 6.38856 6.41822 6.43795 6.46610 6.52720 Alpha virt. eigenvalues -- 6.53212 6.56955 6.58090 6.60108 6.62378 Alpha virt. eigenvalues -- 6.65236 6.66139 6.67196 6.68279 6.69806 Alpha virt. eigenvalues -- 6.73907 6.75639 6.79352 6.83147 6.85229 Alpha virt. eigenvalues -- 6.87951 6.94327 6.99794 7.02738 7.06219 Alpha virt. eigenvalues -- 7.08978 7.17924 7.19082 7.21156 7.24016 Alpha virt. eigenvalues -- 7.28169 7.31148 7.36664 7.44087 7.49207 Alpha virt. eigenvalues -- 7.51658 7.68218 7.84513 7.92944 8.02125 Alpha virt. eigenvalues -- 8.33664 8.41205 13.79299 15.97124 16.33994 Alpha virt. eigenvalues -- 17.50253 17.79048 18.02711 18.45748 18.53978 Alpha virt. eigenvalues -- 19.72151 Beta occ. eigenvalues -- -19.35493 -19.29853 -19.25773 -10.36032 -10.34404 Beta occ. eigenvalues -- -10.28932 -10.28271 -10.28057 -10.27890 -1.27171 Beta occ. eigenvalues -- -1.13374 -0.96926 -0.88520 -0.85136 -0.79885 Beta occ. eigenvalues -- -0.79639 -0.70513 -0.65780 -0.61645 -0.59282 Beta occ. eigenvalues -- -0.56813 -0.56551 -0.53364 -0.51873 -0.49877 Beta occ. eigenvalues -- -0.49727 -0.48476 -0.47291 -0.46993 -0.45838 Beta occ. eigenvalues -- -0.45515 -0.43687 -0.42431 -0.40152 -0.36645 Beta occ. eigenvalues -- -0.33950 Beta virt. eigenvalues -- -0.02534 0.02815 0.03392 0.03704 0.04477 Beta virt. eigenvalues -- 0.05106 0.05367 0.05628 0.05999 0.07006 Beta virt. eigenvalues -- 0.07506 0.07721 0.08288 0.09199 0.09830 Beta virt. eigenvalues -- 0.10424 0.11275 0.11695 0.12027 0.12601 Beta virt. eigenvalues -- 0.12785 0.13250 0.13371 0.13984 0.14283 Beta virt. eigenvalues -- 0.14317 0.14865 0.14980 0.15258 0.16033 Beta virt. eigenvalues -- 0.17072 0.17340 0.17954 0.18466 0.18901 Beta virt. eigenvalues -- 0.19695 0.20057 0.20393 0.20937 0.21310 Beta virt. eigenvalues -- 0.21875 0.22595 0.23002 0.23577 0.23714 Beta virt. eigenvalues -- 0.24209 0.24458 0.24920 0.25529 0.26053 Beta virt. eigenvalues -- 0.26213 0.27273 0.27793 0.28122 0.28614 Beta virt. eigenvalues -- 0.28900 0.29426 0.29773 0.30298 0.30652 Beta virt. eigenvalues -- 0.31081 0.32224 0.32694 0.33425 0.33761 Beta virt. eigenvalues -- 0.34127 0.34413 0.34679 0.34974 0.35535 Beta virt. eigenvalues -- 0.35972 0.36733 0.36977 0.37395 0.37903 Beta virt. eigenvalues -- 0.38189 0.38691 0.38864 0.39117 0.39451 Beta virt. eigenvalues -- 0.39916 0.40641 0.40974 0.41191 0.41544 Beta virt. eigenvalues -- 0.42191 0.42621 0.42902 0.43155 0.43582 Beta virt. eigenvalues -- 0.44449 0.44458 0.45204 0.45672 0.45969 Beta virt. eigenvalues -- 0.46735 0.47110 0.47560 0.48249 0.48479 Beta virt. eigenvalues -- 0.48943 0.49860 0.49934 0.50234 0.50585 Beta virt. eigenvalues -- 0.50796 0.51303 0.51607 0.52323 0.53016 Beta virt. eigenvalues -- 0.53249 0.54216 0.54684 0.55066 0.55565 Beta virt. eigenvalues -- 0.56122 0.56763 0.56996 0.57267 0.58198 Beta virt. eigenvalues -- 0.58520 0.59988 0.60272 0.60557 0.61633 Beta virt. eigenvalues -- 0.61803 0.62321 0.63071 0.63528 0.63755 Beta virt. eigenvalues -- 0.64823 0.65405 0.65786 0.66428 0.67364 Beta virt. eigenvalues -- 0.68152 0.69346 0.69638 0.70320 0.71423 Beta virt. eigenvalues -- 0.72287 0.72989 0.73506 0.73970 0.74511 Beta virt. eigenvalues -- 0.75005 0.75587 0.75905 0.77089 0.77276 Beta virt. eigenvalues -- 0.77694 0.78134 0.79330 0.80228 0.81115 Beta virt. eigenvalues -- 0.81365 0.82064 0.82381 0.82990 0.83597 Beta virt. eigenvalues -- 0.84431 0.84828 0.85130 0.85648 0.86303 Beta virt. eigenvalues -- 0.87097 0.87869 0.88015 0.88922 0.89529 Beta virt. eigenvalues -- 0.89889 0.90261 0.90620 0.91046 0.91806 Beta virt. eigenvalues -- 0.92029 0.92884 0.93962 0.94077 0.94896 Beta virt. eigenvalues -- 0.95012 0.95957 0.96266 0.96881 0.97916 Beta virt. eigenvalues -- 0.98444 0.98662 0.99888 1.00140 1.00439 Beta virt. eigenvalues -- 1.01255 1.01526 1.01982 1.02929 1.04030 Beta virt. eigenvalues -- 1.04888 1.05275 1.05934 1.06903 1.07053 Beta virt. eigenvalues -- 1.07558 1.08329 1.09035 1.09807 1.10477 Beta virt. eigenvalues -- 1.11059 1.11549 1.12286 1.12579 1.13084 Beta virt. eigenvalues -- 1.13556 1.14235 1.14666 1.14994 1.16681 Beta virt. eigenvalues -- 1.17244 1.17816 1.18494 1.18790 1.19482 Beta virt. eigenvalues -- 1.20003 1.20671 1.21397 1.22678 1.23203 Beta virt. eigenvalues -- 1.24089 1.24512 1.25229 1.26609 1.27244 Beta virt. eigenvalues -- 1.28334 1.29729 1.29963 1.30667 1.31131 Beta virt. eigenvalues -- 1.31686 1.31814 1.32861 1.33489 1.34614 Beta virt. eigenvalues -- 1.35528 1.36589 1.36977 1.37779 1.38044 Beta virt. eigenvalues -- 1.39438 1.40323 1.40480 1.41146 1.42313 Beta virt. eigenvalues -- 1.43359 1.44208 1.44676 1.45108 1.45686 Beta virt. eigenvalues -- 1.46759 1.47568 1.48013 1.48929 1.49012 Beta virt. eigenvalues -- 1.50143 1.51008 1.52013 1.52860 1.53645 Beta virt. eigenvalues -- 1.53769 1.54105 1.54765 1.56056 1.56246 Beta virt. eigenvalues -- 1.56964 1.57727 1.58113 1.59022 1.59524 Beta virt. eigenvalues -- 1.59598 1.60222 1.61153 1.61452 1.62259 Beta virt. eigenvalues -- 1.62474 1.63531 1.64350 1.65493 1.65754 Beta virt. eigenvalues -- 1.66272 1.66867 1.67816 1.68158 1.69339 Beta virt. eigenvalues -- 1.70324 1.71431 1.72199 1.72655 1.73050 Beta virt. eigenvalues -- 1.73714 1.74283 1.74498 1.76194 1.77062 Beta virt. eigenvalues -- 1.78053 1.78447 1.78619 1.79422 1.79639 Beta virt. eigenvalues -- 1.80347 1.81336 1.82011 1.82432 1.83637 Beta virt. eigenvalues -- 1.84754 1.85245 1.85952 1.86451 1.88112 Beta virt. eigenvalues -- 1.88606 1.88839 1.90180 1.91996 1.93257 Beta virt. eigenvalues -- 1.93909 1.94131 1.94447 1.96372 1.96891 Beta virt. eigenvalues -- 1.98137 1.98842 1.99555 2.00184 2.01122 Beta virt. eigenvalues -- 2.01868 2.03203 2.04726 2.05112 2.06054 Beta virt. eigenvalues -- 2.07424 2.08218 2.08779 2.09280 2.09927 Beta virt. eigenvalues -- 2.10853 2.12291 2.12776 2.13504 2.14022 Beta virt. eigenvalues -- 2.15375 2.16762 2.17133 2.18151 2.18767 Beta virt. eigenvalues -- 2.20716 2.22056 2.23287 2.23999 2.25176 Beta virt. eigenvalues -- 2.25804 2.26787 2.27311 2.28627 2.29401 Beta virt. eigenvalues -- 2.31434 2.31947 2.33108 2.33930 2.34680 Beta virt. eigenvalues -- 2.35545 2.36591 2.37723 2.38785 2.39556 Beta virt. eigenvalues -- 2.40860 2.43129 2.44727 2.44882 2.48097 Beta virt. eigenvalues -- 2.49663 2.50311 2.50952 2.53444 2.53548 Beta virt. eigenvalues -- 2.56964 2.57475 2.58750 2.59526 2.61466 Beta virt. eigenvalues -- 2.63115 2.65749 2.67124 2.70054 2.71243 Beta virt. eigenvalues -- 2.71561 2.73512 2.74990 2.77672 2.78112 Beta virt. eigenvalues -- 2.80362 2.81211 2.84282 2.87064 2.87838 Beta virt. eigenvalues -- 2.91284 2.92943 2.97194 2.98094 2.98614 Beta virt. eigenvalues -- 3.00650 3.02742 3.03984 3.06277 3.07812 Beta virt. eigenvalues -- 3.09104 3.10534 3.15852 3.18041 3.19535 Beta virt. eigenvalues -- 3.22316 3.23891 3.24327 3.26976 3.27584 Beta virt. eigenvalues -- 3.30729 3.31701 3.33927 3.34655 3.35890 Beta virt. eigenvalues -- 3.37457 3.38542 3.40443 3.42347 3.42624 Beta virt. eigenvalues -- 3.43416 3.44895 3.46378 3.46683 3.47366 Beta virt. eigenvalues -- 3.48762 3.51107 3.51541 3.52498 3.54380 Beta virt. eigenvalues -- 3.54770 3.55394 3.56220 3.57090 3.58887 Beta virt. eigenvalues -- 3.59631 3.60689 3.61582 3.62551 3.62660 Beta virt. eigenvalues -- 3.62869 3.64751 3.66014 3.67961 3.68807 Beta virt. eigenvalues -- 3.69203 3.70472 3.73026 3.74333 3.74641 Beta virt. eigenvalues -- 3.75576 3.76328 3.77479 3.78329 3.79435 Beta virt. eigenvalues -- 3.80088 3.81692 3.83124 3.83771 3.84923 Beta virt. eigenvalues -- 3.86261 3.87098 3.87985 3.89302 3.90945 Beta virt. eigenvalues -- 3.92439 3.93565 3.94532 3.95794 3.96302 Beta virt. eigenvalues -- 3.97186 3.98764 3.99742 3.99859 4.01915 Beta virt. eigenvalues -- 4.02444 4.03984 4.05199 4.05690 4.06777 Beta virt. eigenvalues -- 4.08924 4.09068 4.10995 4.12300 4.13070 Beta virt. eigenvalues -- 4.14652 4.15402 4.17084 4.18564 4.18757 Beta virt. eigenvalues -- 4.20900 4.21324 4.22066 4.23739 4.24842 Beta virt. eigenvalues -- 4.27512 4.28988 4.29617 4.32635 4.33221 Beta virt. eigenvalues -- 4.34753 4.36867 4.38603 4.39351 4.41757 Beta virt. eigenvalues -- 4.42058 4.43604 4.44888 4.45663 4.47544 Beta virt. eigenvalues -- 4.48142 4.49609 4.52286 4.53616 4.54788 Beta virt. eigenvalues -- 4.56204 4.57530 4.59001 4.60433 4.60876 Beta virt. eigenvalues -- 4.62296 4.63016 4.64161 4.65141 4.67403 Beta virt. eigenvalues -- 4.67564 4.69033 4.70247 4.71697 4.74610 Beta virt. eigenvalues -- 4.76240 4.76917 4.77743 4.79520 4.80644 Beta virt. eigenvalues -- 4.82674 4.83979 4.85363 4.86086 4.88597 Beta virt. eigenvalues -- 4.89818 4.90761 4.91414 4.93724 4.94607 Beta virt. eigenvalues -- 4.94963 4.97541 4.98298 5.00656 5.02222 Beta virt. eigenvalues -- 5.03941 5.04901 5.05325 5.08571 5.09084 Beta virt. eigenvalues -- 5.11244 5.11989 5.13024 5.13239 5.14622 Beta virt. eigenvalues -- 5.16398 5.17496 5.18869 5.19490 5.21118 Beta virt. eigenvalues -- 5.24331 5.24937 5.26664 5.27283 5.28495 Beta virt. eigenvalues -- 5.29194 5.31069 5.33620 5.34810 5.36116 Beta virt. eigenvalues -- 5.39155 5.41189 5.41811 5.44439 5.45465 Beta virt. eigenvalues -- 5.48172 5.48592 5.50651 5.53364 5.55399 Beta virt. eigenvalues -- 5.57461 5.58568 5.61030 5.61870 5.63591 Beta virt. eigenvalues -- 5.66330 5.68488 5.70615 5.74793 5.78712 Beta virt. eigenvalues -- 5.82304 5.84326 5.87267 5.89302 5.89639 Beta virt. eigenvalues -- 5.92426 5.93410 5.94929 5.96334 6.00457 Beta virt. eigenvalues -- 6.01192 6.01977 6.06317 6.06832 6.08840 Beta virt. eigenvalues -- 6.10746 6.12643 6.15695 6.26902 6.32874 Beta virt. eigenvalues -- 6.35780 6.39835 6.43178 6.44904 6.46774 Beta virt. eigenvalues -- 6.53027 6.54977 6.57280 6.58622 6.61697 Beta virt. eigenvalues -- 6.63346 6.65767 6.66261 6.68124 6.69459 Beta virt. eigenvalues -- 6.71408 6.74775 6.77374 6.79767 6.83318 Beta virt. eigenvalues -- 6.90752 6.92642 6.95789 7.00046 7.06189 Beta virt. eigenvalues -- 7.08033 7.10342 7.18088 7.19448 7.22866 Beta virt. eigenvalues -- 7.27391 7.29373 7.31259 7.39498 7.45389 Beta virt. eigenvalues -- 7.49604 7.54636 7.68264 7.85647 7.92981 Beta virt. eigenvalues -- 8.03422 8.33704 8.42185 13.82020 15.98394 Beta virt. eigenvalues -- 16.34109 17.50255 17.79045 18.02740 18.45770 Beta virt. eigenvalues -- 18.53981 19.72188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.427815 0.428513 -0.013698 -0.004945 -0.049068 0.012003 2 C 0.428513 7.042405 0.479621 0.452717 -0.632814 0.113920 3 H -0.013698 0.479621 0.378979 0.012120 -0.071565 -0.032133 4 H -0.004945 0.452717 0.012120 0.373639 -0.014855 -0.025903 5 C -0.049068 -0.632814 -0.071565 -0.014855 6.964624 -0.671680 6 C 0.012003 0.113920 -0.032133 -0.025903 -0.671680 6.983735 7 H -0.005117 -0.097899 -0.025887 -0.001287 -0.072475 0.423699 8 H -0.004406 -0.045920 0.001797 -0.019065 -0.078535 0.185535 9 C -0.000016 -0.034120 0.001153 0.006863 0.256661 -0.301547 10 H -0.001004 0.003475 0.001712 0.001211 0.013012 -0.104802 11 C 0.000523 -0.007631 -0.000889 0.000046 -0.109791 0.094689 12 H 0.000093 0.000548 0.000186 -0.000071 -0.005071 -0.000375 13 H 0.000023 0.000399 -0.000160 0.000093 -0.009872 0.006314 14 H 0.000140 0.000009 -0.000096 0.000104 -0.007120 -0.007395 15 C -0.026842 -0.128185 0.005664 -0.020408 -0.866306 -0.057073 16 H -0.009732 -0.040304 -0.001224 -0.006950 -0.140598 0.016727 17 H 0.002956 -0.026711 -0.003974 -0.004541 -0.065556 0.018677 18 H -0.004079 0.019326 0.002068 0.002112 -0.071522 -0.065160 19 O -0.019891 0.011139 0.007924 -0.007394 -0.382677 0.108556 20 O 0.008169 0.013949 0.007221 -0.005099 -0.077419 -0.042053 21 O -0.000173 0.006838 0.000430 -0.000702 -0.039218 0.036229 22 H 0.000025 -0.001622 -0.000183 0.000130 0.022558 -0.026696 7 8 9 10 11 12 1 H -0.005117 -0.004406 -0.000016 -0.001004 0.000523 0.000093 2 C -0.097899 -0.045920 -0.034120 0.003475 -0.007631 0.000548 3 H -0.025887 0.001797 0.001153 0.001712 -0.000889 0.000186 4 H -0.001287 -0.019065 0.006863 0.001211 0.000046 -0.000071 5 C -0.072475 -0.078535 0.256661 0.013012 -0.109791 -0.005071 6 C 0.423699 0.185535 -0.301547 -0.104802 0.094689 -0.000375 7 H 0.570211 -0.080223 -0.043655 -0.013597 -0.007271 -0.005931 8 H -0.080223 0.579425 -0.033479 0.018393 -0.037466 0.001027 9 C -0.043655 -0.033479 5.631671 0.472835 -0.326258 -0.019074 10 H -0.013597 0.018393 0.472835 0.512827 -0.096429 -0.008181 11 C -0.007271 -0.037466 -0.326258 -0.096429 6.424035 0.425037 12 H -0.005931 0.001027 -0.019074 -0.008181 0.425037 0.340507 13 H 0.006145 -0.006132 -0.034145 -0.005586 0.414660 0.000619 14 H -0.011796 -0.002636 -0.028461 -0.010377 0.418472 0.011209 15 C 0.024170 0.062344 -0.081187 -0.011479 0.001943 0.000905 16 H 0.000522 0.007556 -0.003700 -0.001225 0.001455 0.000081 17 H 0.009481 -0.002951 -0.006403 -0.002768 -0.000112 -0.000238 18 H -0.003091 0.008410 0.002606 0.003458 -0.002650 0.000160 19 O 0.006773 0.005006 0.035186 0.007443 0.007028 -0.000068 20 O -0.026397 0.018980 -0.019504 0.013500 0.005502 0.003815 21 O 0.013959 -0.017703 -0.116271 -0.042674 0.022507 0.004243 22 H -0.002439 -0.005961 0.011258 0.018512 0.013500 -0.003441 13 14 15 16 17 18 1 H 0.000023 0.000140 -0.026842 -0.009732 0.002956 -0.004079 2 C 0.000399 0.000009 -0.128185 -0.040304 -0.026711 0.019326 3 H -0.000160 -0.000096 0.005664 -0.001224 -0.003974 0.002068 4 H 0.000093 0.000104 -0.020408 -0.006950 -0.004541 0.002112 5 C -0.009872 -0.007120 -0.866306 -0.140598 -0.065556 -0.071522 6 C 0.006314 -0.007395 -0.057073 0.016727 0.018677 -0.065160 7 H 0.006145 -0.011796 0.024170 0.000522 0.009481 -0.003091 8 H -0.006132 -0.002636 0.062344 0.007556 -0.002951 0.008410 9 C -0.034145 -0.028461 -0.081187 -0.003700 -0.006403 0.002606 10 H -0.005586 -0.010377 -0.011479 -0.001225 -0.002768 0.003458 11 C 0.414660 0.418472 0.001943 0.001455 -0.000112 -0.002650 12 H 0.000619 0.011209 0.000905 0.000081 -0.000238 0.000160 13 H 0.359203 -0.012736 0.001005 0.000030 0.000212 -0.000150 14 H -0.012736 0.391298 0.000501 0.000015 -0.000237 0.000004 15 C 0.001005 0.000501 7.028504 0.529270 0.400738 0.386497 16 H 0.000030 0.000015 0.529270 0.408044 0.004710 0.006817 17 H 0.000212 -0.000237 0.400738 0.004710 0.389652 -0.034058 18 H -0.000150 0.000004 0.386497 0.006817 -0.034058 0.423339 19 O 0.000706 -0.000070 0.062176 0.027367 -0.003880 0.039999 20 O -0.000128 0.001160 0.019104 -0.002944 0.001512 -0.004668 21 O -0.000910 -0.000605 -0.005962 0.000145 0.007519 -0.005544 22 H -0.000617 0.010533 -0.007194 -0.000248 -0.001411 0.000191 19 20 21 22 1 H -0.019891 0.008169 -0.000173 0.000025 2 C 0.011139 0.013949 0.006838 -0.001622 3 H 0.007924 0.007221 0.000430 -0.000183 4 H -0.007394 -0.005099 -0.000702 0.000130 5 C -0.382677 -0.077419 -0.039218 0.022558 6 C 0.108556 -0.042053 0.036229 -0.026696 7 H 0.006773 -0.026397 0.013959 -0.002439 8 H 0.005006 0.018980 -0.017703 -0.005961 9 C 0.035186 -0.019504 -0.116271 0.011258 10 H 0.007443 0.013500 -0.042674 0.018512 11 C 0.007028 0.005502 0.022507 0.013500 12 H -0.000068 0.003815 0.004243 -0.003441 13 H 0.000706 -0.000128 -0.000910 -0.000617 14 H -0.000070 0.001160 -0.000605 0.010533 15 C 0.062176 0.019104 -0.005962 -0.007194 16 H 0.027367 -0.002944 0.000145 -0.000248 17 H -0.003880 0.001512 0.007519 -0.001411 18 H 0.039999 -0.004668 -0.005544 0.000191 19 O 8.742852 -0.321387 0.001982 -0.001405 20 O -0.321387 8.855067 -0.000155 -0.000270 21 O 0.001982 -0.000155 8.597870 0.144850 22 H -0.001405 -0.000270 0.144850 0.797142 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.006639 0.000164 0.001182 -0.004674 -0.016455 0.003314 2 C 0.000164 0.003945 -0.005872 0.006424 0.003459 0.010098 3 H 0.001182 -0.005872 0.001040 -0.001290 -0.008772 0.005866 4 H -0.004674 0.006424 -0.001290 0.002195 0.017162 -0.006568 5 C -0.016455 0.003459 -0.008772 0.017162 -0.008587 0.023630 6 C 0.003314 0.010098 0.005866 -0.006568 0.023630 0.016005 7 H -0.000807 0.002853 -0.002427 0.002079 0.026097 -0.014764 8 H 0.002164 -0.000068 0.004712 -0.006748 -0.054210 0.003532 9 C -0.000819 0.001360 -0.001640 0.002198 0.013027 -0.006665 10 H -0.000016 0.001532 0.000159 0.000003 -0.000997 0.002741 11 C 0.000238 0.001162 0.000486 -0.000549 0.006004 -0.004205 12 H 0.000017 -0.000041 0.000079 -0.000061 -0.001361 0.000688 13 H 0.000022 0.000122 0.000044 -0.000044 0.000860 -0.000993 14 H -0.000001 0.000090 0.000044 -0.000019 0.000498 -0.000037 15 C 0.006320 -0.002281 0.003902 -0.007934 -0.029084 -0.004231 16 H 0.001189 0.001239 0.000674 -0.001264 -0.013646 0.001815 17 H 0.000321 -0.001359 0.000199 -0.000755 0.001029 -0.002478 18 H -0.000141 0.001301 0.000036 0.000172 0.009488 -0.002489 19 O 0.005815 -0.020231 0.002347 -0.002553 0.005765 -0.012547 20 O -0.004329 -0.005049 -0.004722 0.002664 0.024759 -0.008473 21 O 0.000020 0.000155 0.000008 -0.000037 -0.000039 -0.001166 22 H -0.000023 -0.000092 -0.000060 0.000076 -0.000147 0.000070 7 8 9 10 11 12 1 H -0.000807 0.002164 -0.000819 -0.000016 0.000238 0.000017 2 C 0.002853 -0.000068 0.001360 0.001532 0.001162 -0.000041 3 H -0.002427 0.004712 -0.001640 0.000159 0.000486 0.000079 4 H 0.002079 -0.006748 0.002198 0.000003 -0.000549 -0.000061 5 C 0.026097 -0.054210 0.013027 -0.000997 0.006004 -0.001361 6 C -0.014764 0.003532 -0.006665 0.002741 -0.004205 0.000688 7 H 0.006909 -0.025447 0.013741 -0.003161 -0.002015 -0.000057 8 H -0.025447 0.090012 -0.038760 0.005573 0.003325 0.000802 9 C 0.013741 -0.038760 0.030517 -0.009457 0.001716 -0.001444 10 H -0.003161 0.005573 -0.009457 0.002534 -0.000393 0.000985 11 C -0.002015 0.003325 0.001716 -0.000393 -0.003428 0.000494 12 H -0.000057 0.000802 -0.001444 0.000985 0.000494 -0.000288 13 H -0.000602 0.000579 0.001343 -0.000016 -0.000645 0.000652 14 H -0.000439 0.000908 -0.000201 0.000365 -0.001215 -0.000211 15 C -0.004979 0.011196 -0.004769 0.000557 0.000110 0.000346 16 H -0.000596 0.002052 -0.001273 -0.000003 0.000217 0.000023 17 H -0.000650 0.001629 0.000907 -0.000151 -0.000099 0.000045 18 H 0.000432 -0.003106 0.001823 -0.000364 -0.000688 -0.000041 19 O 0.003818 -0.006372 0.013580 -0.009218 -0.001449 -0.000838 20 O -0.005521 0.006999 -0.010625 0.005870 -0.000280 0.001303 21 O -0.000306 0.001419 -0.000713 -0.000447 0.000068 0.000009 22 H 0.000450 -0.001099 0.000881 -0.000099 0.000189 -0.000153 13 14 15 16 17 18 1 H 0.000022 -0.000001 0.006320 0.001189 0.000321 -0.000141 2 C 0.000122 0.000090 -0.002281 0.001239 -0.001359 0.001301 3 H 0.000044 0.000044 0.003902 0.000674 0.000199 0.000036 4 H -0.000044 -0.000019 -0.007934 -0.001264 -0.000755 0.000172 5 C 0.000860 0.000498 -0.029084 -0.013646 0.001029 0.009488 6 C -0.000993 -0.000037 -0.004231 0.001815 -0.002478 -0.002489 7 H -0.000602 -0.000439 -0.004979 -0.000596 -0.000650 0.000432 8 H 0.000579 0.000908 0.011196 0.002052 0.001629 -0.003106 9 C 0.001343 -0.000201 -0.004769 -0.001273 0.000907 0.001823 10 H -0.000016 0.000365 0.000557 -0.000003 -0.000151 -0.000364 11 C -0.000645 -0.001215 0.000110 0.000217 -0.000099 -0.000688 12 H 0.000652 -0.000211 0.000346 0.000023 0.000045 -0.000041 13 H -0.000986 -0.000176 -0.000079 0.000028 -0.000054 -0.000052 14 H -0.000176 0.000721 0.000020 -0.000007 0.000004 -0.000001 15 C -0.000079 0.000020 0.026793 0.006751 -0.000903 -0.004898 16 H 0.000028 -0.000007 0.006751 0.003039 0.001291 -0.003387 17 H -0.000054 0.000004 -0.000903 0.001291 -0.004044 0.003775 18 H -0.000052 -0.000001 -0.004898 -0.003387 0.003775 -0.001108 19 O -0.000265 -0.000177 0.011534 0.003363 0.001338 -0.000937 20 O 0.000144 0.000000 0.000124 -0.000039 -0.000033 -0.000486 21 O -0.000068 -0.000059 -0.000194 -0.000067 0.000060 0.000114 22 H 0.000207 -0.000017 -0.000277 -0.000084 0.000086 0.000155 19 20 21 22 1 H 0.005815 -0.004329 0.000020 -0.000023 2 C -0.020231 -0.005049 0.000155 -0.000092 3 H 0.002347 -0.004722 0.000008 -0.000060 4 H -0.002553 0.002664 -0.000037 0.000076 5 C 0.005765 0.024759 -0.000039 -0.000147 6 C -0.012547 -0.008473 -0.001166 0.000070 7 H 0.003818 -0.005521 -0.000306 0.000450 8 H -0.006372 0.006999 0.001419 -0.001099 9 C 0.013580 -0.010625 -0.000713 0.000881 10 H -0.009218 0.005870 -0.000447 -0.000099 11 C -0.001449 -0.000280 0.000068 0.000189 12 H -0.000838 0.001303 0.000009 -0.000153 13 H -0.000265 0.000144 -0.000068 0.000207 14 H -0.000177 0.000000 -0.000059 -0.000017 15 C 0.011534 0.000124 -0.000194 -0.000277 16 H 0.003363 -0.000039 -0.000067 -0.000084 17 H 0.001338 -0.000033 0.000060 0.000086 18 H -0.000937 -0.000486 0.000114 0.000155 19 O 0.483473 -0.180221 0.000271 0.000499 20 O -0.180221 0.880126 -0.000179 -0.000177 21 O 0.000271 -0.000179 0.001233 0.000046 22 H 0.000499 -0.000177 0.000046 -0.000179 Mulliken charges and spin densities: 1 2 1 H 0.258709 0.000140 2 C -1.557653 -0.001090 3 H 0.250934 -0.004007 4 H 0.262186 0.000477 5 C 2.109286 -0.001519 6 C -0.665265 0.003144 7 H 0.342106 -0.005391 8 H 0.446004 -0.000907 9 C 0.629587 0.004725 10 H 0.231744 -0.004002 11 C -1.240900 -0.000955 12 H 0.254019 0.000948 13 H 0.281029 0.000020 14 H 0.248083 0.000091 15 C -1.318183 0.008025 16 H 0.204186 0.001316 17 H 0.317384 0.000158 18 H 0.295934 -0.000402 19 O -0.327364 0.296995 20 O -0.447956 0.701854 21 O -0.606656 0.000127 22 H 0.032788 0.000254 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.785824 -0.004480 5 C 2.109286 -0.001519 6 C 0.122845 -0.003155 9 C 0.861330 0.000723 11 C -0.457769 0.000104 15 C -0.500680 0.009097 19 O -0.327364 0.296995 20 O -0.447956 0.701854 21 O -0.573869 0.000381 APT charges: 1 1 H -0.006862 2 C -0.034557 3 H 0.015441 4 H 0.014627 5 C 0.452921 6 C -0.033404 7 H 0.009511 8 H 0.006636 9 C 0.485173 10 H -0.057597 11 C 0.001954 12 H 0.002372 13 H -0.029029 14 H -0.005696 15 C -0.018394 16 H -0.005489 17 H 0.017170 18 H 0.019195 19 O -0.316717 20 O -0.141468 21 O -0.613845 22 H 0.238058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.011351 5 C 0.452921 6 C -0.017257 9 C 0.427576 11 C -0.030399 15 C 0.012482 19 O -0.316717 20 O -0.141468 21 O -0.375788 Electronic spatial extent (au): = 1371.7527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5007 Y= 1.2134 Z= 0.7352 Tot= 2.0652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.1218 YY= -60.1940 ZZ= -55.5117 XY= 4.8403 XZ= 5.2162 YZ= -2.5392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8207 YY= -4.2515 ZZ= 0.4308 XY= 4.8403 XZ= 5.2162 YZ= -2.5392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8768 YYY= 0.2970 ZZZ= -5.1335 XYY= -2.3515 XXY= 6.1060 XXZ= -9.6927 XZZ= -4.8661 YZZ= 2.6744 YYZ= 0.2215 XYZ= 0.7033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -982.5263 YYYY= -471.9394 ZZZZ= -252.6185 XXXY= -31.8355 XXXZ= 30.3789 YYYX= -8.8087 YYYZ= -2.4136 ZZZX= 1.1941 ZZZY= 3.6810 XXYY= -259.3861 XXZZ= -211.3223 YYZZ= -118.4384 XXYZ= -16.3746 YYXZ= 9.1340 ZZXY= -8.6852 N-N= 5.088612660390D+02 E-N=-2.098045779566D+03 KE= 4.593291141182D+02 Exact polarizability: 94.093 0.852 91.725 1.489 -0.722 79.426 Approx polarizability: 89.710 -2.164 100.670 0.517 -0.331 90.183 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00024 -1.06728 -0.38083 -0.35601 2 C(13) 0.00300 3.37501 1.20429 1.12578 3 H(1) -0.00012 -0.52666 -0.18793 -0.17567 4 H(1) -0.00038 -1.68212 -0.60022 -0.56109 5 C(13) -0.00924 -10.38376 -3.70518 -3.46365 6 C(13) 0.00257 2.89443 1.03280 0.96548 7 H(1) -0.00019 -0.83315 -0.29729 -0.27791 8 H(1) -0.00042 -1.87691 -0.66973 -0.62607 9 C(13) -0.00044 -0.49898 -0.17805 -0.16644 10 H(1) -0.00002 -0.10597 -0.03781 -0.03535 11 C(13) 0.00000 -0.00376 -0.00134 -0.00126 12 H(1) 0.00001 0.03342 0.01193 0.01115 13 H(1) 0.00005 0.21835 0.07791 0.07283 14 H(1) 0.00008 0.35371 0.12621 0.11798 15 C(13) -0.00103 -1.15916 -0.41362 -0.38665 16 H(1) -0.00007 -0.33001 -0.11776 -0.11008 17 H(1) -0.00048 -2.13756 -0.76273 -0.71301 18 H(1) -0.00011 -0.49134 -0.17532 -0.16389 19 O(17) 0.04024 -24.39050 -8.70314 -8.13579 20 O(17) 0.04010 -24.30816 -8.67376 -8.10833 21 O(17) 0.00010 -0.05930 -0.02116 -0.01978 22 H(1) -0.00001 -0.03756 -0.01340 -0.01253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000563 0.000276 -0.000839 2 Atom -0.006494 -0.006034 0.012528 3 Atom -0.007059 -0.003390 0.010448 4 Atom -0.003270 0.000836 0.002434 5 Atom -0.006686 0.005790 0.000896 6 Atom 0.004023 -0.003872 -0.000150 7 Atom 0.000686 -0.005827 0.005141 8 Atom -0.000994 -0.000363 0.001357 9 Atom 0.005420 -0.002205 -0.003215 10 Atom 0.010386 -0.004263 -0.006123 11 Atom 0.003283 -0.001676 -0.001608 12 Atom 0.004148 -0.002160 -0.001988 13 Atom 0.002312 -0.001125 -0.001187 14 Atom 0.001763 -0.001220 -0.000543 15 Atom -0.003496 0.008663 -0.005167 16 Atom -0.004086 0.008564 -0.004478 17 Atom -0.001971 0.004061 -0.002089 18 Atom -0.002661 0.006996 -0.004335 19 Atom 1.518304 -0.795110 -0.723194 20 Atom 2.724604 -1.420936 -1.303669 21 Atom 0.001934 0.000071 -0.002004 22 Atom 0.001448 -0.000222 -0.001226 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005702 0.004995 0.005124 2 Atom -0.001108 0.014557 0.003312 3 Atom 0.001859 0.005217 0.006106 4 Atom 0.000080 0.000825 0.004628 5 Atom -0.004113 -0.002988 0.010274 6 Atom 0.003732 -0.017143 -0.001977 7 Atom -0.003549 -0.011580 0.002892 8 Atom -0.002154 -0.003558 0.003516 9 Atom -0.003709 -0.002072 0.000837 10 Atom -0.004410 0.002192 -0.001009 11 Atom -0.000392 -0.001374 0.000329 12 Atom 0.000970 -0.001888 -0.000295 13 Atom -0.000313 -0.000281 0.000004 14 Atom -0.000425 -0.001503 0.000196 15 Atom -0.002239 0.000069 0.002252 16 Atom 0.002011 -0.000007 -0.000423 17 Atom -0.001345 -0.000294 0.001762 18 Atom -0.004525 0.000852 -0.002084 19 Atom 0.343494 0.459193 0.112428 20 Atom 0.620571 0.835379 0.133840 21 Atom -0.002673 -0.000587 0.000265 22 Atom -0.001614 0.000035 -0.000043 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0055 -2.910 -1.038 -0.971 -0.1921 0.7535 -0.6287 1 H(1) Bbb -0.0051 -2.745 -0.979 -0.916 0.7745 -0.2771 -0.5687 Bcc 0.0106 5.655 2.018 1.886 0.6027 0.5962 0.5303 Baa -0.0151 -2.027 -0.723 -0.676 0.8365 0.2753 -0.4737 2 C(13) Bbb -0.0055 -0.741 -0.264 -0.247 -0.2845 0.9572 0.0538 Bcc 0.0206 2.767 0.987 0.923 0.4683 0.0897 0.8790 Baa -0.0085 -4.538 -1.619 -1.514 0.9671 -0.0548 -0.2485 3 H(1) Bbb -0.0057 -3.039 -1.084 -1.014 -0.0352 0.9385 -0.3436 Bcc 0.0142 7.576 2.703 2.527 0.2521 0.3410 0.9056 Baa -0.0037 -1.962 -0.700 -0.654 0.7928 0.4295 -0.4324 4 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.6053 0.6373 -0.4769 Bcc 0.0064 3.404 1.215 1.135 0.0707 0.6399 0.7652 Baa -0.0079 -1.064 -0.380 -0.355 0.9378 0.3387 -0.0768 5 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.2627 -0.5470 0.7948 Bcc 0.0151 2.025 0.722 0.675 -0.2272 0.7655 0.6020 Baa -0.0154 -2.070 -0.738 -0.690 0.6683 -0.0896 0.7385 6 C(13) Bbb -0.0045 -0.603 -0.215 -0.201 -0.0675 0.9813 0.1801 Bcc 0.0199 2.672 0.954 0.891 0.7409 0.1702 -0.6497 Baa -0.0092 -4.906 -1.751 -1.637 0.7652 0.3333 0.5508 7 H(1) Bbb -0.0065 -3.442 -1.228 -1.148 -0.1370 0.9203 -0.3665 Bcc 0.0156 8.348 2.979 2.785 -0.6291 0.2050 0.7498 Baa -0.0037 -1.952 -0.696 -0.651 0.6801 -0.2789 0.6780 8 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.5476 0.8082 -0.2167 Bcc 0.0064 3.427 1.223 1.143 -0.4875 0.5187 0.7023 Baa -0.0037 -0.498 -0.178 -0.166 0.4002 0.9051 0.1435 9 C(13) Bbb -0.0037 -0.495 -0.176 -0.165 0.1337 -0.2125 0.9680 Bcc 0.0074 0.993 0.354 0.331 0.9066 -0.3682 -0.2061 Baa -0.0066 -3.507 -1.251 -1.170 -0.0290 0.3534 0.9350 10 H(1) Bbb -0.0054 -2.856 -1.019 -0.953 0.2970 0.8962 -0.3295 Bcc 0.0119 6.363 2.270 2.122 0.9544 -0.2682 0.1309 Baa -0.0021 -0.281 -0.100 -0.094 0.1803 -0.4987 0.8478 11 C(13) Bbb -0.0016 -0.213 -0.076 -0.071 0.2005 0.8625 0.4647 Bcc 0.0037 0.494 0.176 0.165 0.9630 -0.0862 -0.2555 Baa -0.0025 -1.347 -0.481 -0.449 0.2595 0.0866 0.9618 12 H(1) Bbb -0.0023 -1.230 -0.439 -0.410 -0.1614 0.9859 -0.0453 Bcc 0.0048 2.576 0.919 0.859 0.9522 0.1435 -0.2698 Baa -0.0012 -0.649 -0.232 -0.216 0.1024 0.3035 0.9473 13 H(1) Bbb -0.0011 -0.612 -0.218 -0.204 0.0605 0.9487 -0.3105 Bcc 0.0024 1.261 0.450 0.421 0.9929 -0.0891 -0.0788 Baa -0.0013 -0.690 -0.246 -0.230 0.4146 0.6171 0.6688 14 H(1) Bbb -0.0013 -0.677 -0.241 -0.226 -0.1885 0.7773 -0.6003 Bcc 0.0026 1.367 0.488 0.456 0.8903 -0.1228 -0.4386 Baa -0.0056 -0.754 -0.269 -0.252 -0.2272 -0.1863 0.9559 15 C(13) Bbb -0.0038 -0.506 -0.181 -0.169 0.9592 0.1269 0.2527 Bcc 0.0094 1.261 0.450 0.421 -0.1684 0.9743 0.1499 Baa -0.0045 -2.411 -0.860 -0.804 -0.4241 0.0943 0.9007 16 H(1) Bbb -0.0044 -2.332 -0.832 -0.778 0.8926 -0.1247 0.4333 Bcc 0.0089 4.743 1.692 1.582 0.1531 0.9877 -0.0313 Baa -0.0026 -1.371 -0.489 -0.457 -0.1836 -0.2871 0.9401 17 H(1) Bbb -0.0022 -1.195 -0.426 -0.398 0.9627 0.1409 0.2310 Bcc 0.0048 2.566 0.916 0.856 -0.1988 0.9475 0.2505 Baa -0.0047 -2.515 -0.897 -0.839 -0.1494 0.1170 0.9818 18 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.9197 0.3809 0.0946 Bcc 0.0092 4.888 1.744 1.630 -0.3629 0.9172 -0.1645 Baa -0.8772 63.476 22.650 21.173 -0.0066 0.8170 -0.5765 19 O(17) Bbb -0.7839 56.723 20.240 18.921 -0.2416 0.5581 0.7938 Bcc 1.6611 -120.199 -42.890 -40.094 0.9704 0.1446 0.1937 Baa -1.5147 109.599 39.108 36.558 -0.0940 0.9660 -0.2407 20 O(17) Bbb -1.4678 106.210 37.899 35.428 -0.2214 0.2154 0.9511 Bcc 2.9825 -215.810 -77.006 -71.986 0.9706 0.1427 0.1936 Baa -0.0021 0.154 0.055 0.051 0.3024 0.2574 0.9178 21 O(17) Bbb -0.0018 0.129 0.046 0.043 0.4994 0.7773 -0.3826 Bcc 0.0039 -0.282 -0.101 -0.094 0.8119 -0.5740 -0.1065 Baa -0.0012 -0.660 -0.235 -0.220 0.2426 0.4227 0.8732 22 H(1) Bbb -0.0012 -0.637 -0.227 -0.213 0.4599 0.7424 -0.4871 Bcc 0.0024 1.297 0.463 0.433 0.8542 -0.5198 0.0143 --------------------------------------------------------------------------------- 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 --- -0.9291 -0.0014 -0.0013 -0.0010 6.8475 11.3492 Low frequencies --- 49.4435 75.4812 145.6548 Diagonal vibrational polarizability: 40.2734296 14.8781070 42.1787055 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 -- 49.4351 75.4796 145.6516 Red. masses -- 4.0294 4.2415 4.5798 Frc consts -- 0.0058 0.0142 0.0572 IR Inten -- 2.2427 5.1327 0.7251 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 0.04 0.06 0.02 -0.04 -0.05 0.31 0.16 2 6 0.02 -0.08 0.02 0.07 0.02 -0.02 -0.06 0.18 0.08 3 1 0.03 -0.13 -0.08 0.08 0.00 -0.05 0.04 0.19 0.10 4 1 0.03 -0.16 0.10 0.11 -0.01 0.02 -0.22 0.15 0.06 5 6 0.01 0.03 0.04 0.04 0.05 0.02 0.01 0.00 -0.01 6 6 0.01 0.03 0.04 0.03 0.14 0.06 0.04 -0.15 -0.06 7 1 0.02 0.07 0.13 0.01 0.19 0.20 0.08 -0.19 -0.20 8 1 -0.03 0.10 -0.02 0.00 0.26 -0.04 0.04 -0.27 0.03 9 6 0.03 -0.11 0.01 0.08 0.03 -0.01 0.01 -0.05 -0.01 10 1 0.04 -0.32 0.09 0.18 0.13 -0.01 -0.06 -0.05 -0.03 11 6 -0.01 0.03 0.20 0.18 -0.16 -0.15 -0.04 0.05 0.04 12 1 -0.03 0.02 0.42 0.33 -0.11 -0.21 -0.14 0.01 0.00 13 1 0.01 -0.09 0.17 0.21 -0.24 -0.19 -0.08 0.15 0.10 14 1 -0.02 0.25 0.13 0.08 -0.29 -0.14 0.05 0.05 0.06 15 6 0.05 0.08 0.14 0.08 0.03 -0.02 -0.10 -0.03 -0.06 16 1 0.05 0.07 0.14 0.05 -0.07 -0.15 -0.08 0.12 0.09 17 1 0.09 0.04 0.20 0.24 0.08 0.00 -0.34 -0.05 -0.14 18 1 0.03 0.16 0.15 -0.03 0.07 0.07 0.04 -0.18 -0.17 19 8 -0.03 0.09 -0.02 -0.03 0.00 0.04 0.27 0.03 0.04 20 8 -0.13 0.05 -0.11 -0.33 -0.03 0.03 -0.26 -0.05 -0.09 21 8 0.06 -0.11 -0.28 -0.09 -0.03 0.04 0.13 -0.01 0.05 22 1 0.06 -0.22 -0.29 -0.04 -0.08 -0.03 0.07 0.07 0.13 4 5 6 A A A Frequencies -- 180.7235 218.7609 250.2695 Red. masses -- 2.8119 1.0665 1.1513 Frc consts -- 0.0541 0.0301 0.0425 IR Inten -- 0.4412 0.6139 4.3535 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 0.27 -0.06 0.50 0.09 -0.03 0.17 0.05 2 6 -0.10 -0.06 0.10 0.01 0.02 -0.02 -0.01 -0.03 -0.01 3 1 -0.13 -0.11 -0.01 0.33 -0.12 -0.38 0.11 -0.11 -0.20 4 1 -0.25 -0.16 0.16 -0.24 -0.35 0.25 -0.11 -0.21 0.12 5 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.06 -0.12 0.00 -0.01 0.02 0.00 0.02 -0.01 7 1 -0.04 0.06 -0.09 0.01 -0.01 0.02 -0.02 0.02 0.01 8 1 0.00 0.07 -0.12 -0.01 0.00 0.01 -0.02 0.03 -0.03 9 6 -0.08 0.03 -0.03 0.01 -0.01 0.01 0.01 0.02 -0.02 10 1 -0.17 0.05 -0.07 0.02 -0.01 0.01 0.00 0.02 -0.02 11 6 0.03 -0.02 0.12 -0.03 0.02 -0.02 0.06 -0.01 0.03 12 1 0.07 -0.01 0.01 -0.04 0.01 0.03 -0.02 -0.04 -0.34 13 1 -0.10 -0.02 0.31 0.01 0.01 -0.08 -0.11 0.23 0.30 14 1 0.23 -0.08 0.20 -0.09 0.06 -0.05 0.36 -0.27 0.18 15 6 0.15 0.00 -0.05 -0.02 -0.01 -0.01 -0.03 0.01 0.01 16 1 0.14 -0.18 -0.20 -0.08 -0.13 -0.23 0.02 0.18 0.24 17 1 0.40 0.06 -0.01 0.23 0.04 0.05 -0.33 -0.05 -0.05 18 1 0.03 0.11 0.06 -0.20 0.07 0.15 0.16 -0.09 -0.16 19 8 0.14 0.01 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.00 20 8 0.03 -0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.04 21 8 -0.17 0.01 0.02 0.03 0.00 0.00 0.01 0.02 -0.02 22 1 -0.25 -0.04 0.12 0.00 0.00 0.04 0.13 0.05 -0.18 7 8 9 A A A Frequencies -- 259.5129 271.4563 294.8389 Red. masses -- 1.1627 1.6454 1.8939 Frc consts -- 0.0461 0.0714 0.0970 IR Inten -- 0.1186 39.5527 51.2718 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.11 0.09 0.05 -0.04 -0.14 -0.05 0.02 0.19 2 6 -0.01 -0.04 0.02 0.08 -0.03 -0.07 -0.10 0.01 0.08 3 1 0.05 -0.10 -0.13 0.11 -0.05 -0.10 -0.15 0.01 0.09 4 1 -0.10 -0.18 0.12 0.16 -0.05 -0.04 -0.20 0.00 0.06 5 6 0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.01 6 6 0.00 0.05 0.01 0.01 -0.01 -0.05 0.01 0.00 0.02 7 1 -0.02 0.06 0.06 -0.02 -0.03 -0.09 0.04 0.01 0.01 8 1 0.03 0.09 -0.02 0.02 -0.04 -0.02 -0.03 0.00 0.02 9 6 0.00 0.03 0.02 -0.01 0.03 -0.05 0.05 -0.01 0.00 10 1 0.01 0.04 0.02 -0.04 0.02 -0.05 0.06 -0.03 0.01 11 6 0.02 0.00 0.01 0.01 0.04 0.00 0.07 -0.02 0.00 12 1 0.17 0.05 0.36 0.00 0.04 0.01 0.10 0.00 -0.04 13 1 0.16 -0.29 -0.21 -0.01 0.01 0.02 0.05 -0.04 0.02 14 1 -0.24 0.24 -0.13 0.03 0.06 0.00 0.09 -0.06 0.02 15 6 -0.01 -0.02 -0.03 -0.06 0.03 0.08 0.02 -0.02 -0.06 16 1 0.05 0.17 0.25 -0.09 0.17 0.12 0.05 -0.07 -0.03 17 1 -0.38 -0.07 -0.14 -0.15 -0.07 0.16 0.00 0.04 -0.14 18 1 0.23 -0.19 -0.24 -0.07 0.04 0.08 0.07 -0.07 -0.11 19 8 0.02 -0.01 -0.01 0.06 -0.02 0.01 -0.13 0.01 -0.02 20 8 0.02 -0.01 -0.03 -0.02 -0.01 0.08 0.00 0.02 -0.04 21 8 -0.05 0.02 0.02 -0.05 0.01 -0.06 0.13 0.01 -0.03 22 1 -0.02 0.00 -0.01 -0.57 -0.18 0.61 -0.44 -0.12 0.72 10 11 12 A A A Frequencies -- 306.2973 328.9390 363.7283 Red. masses -- 3.3445 2.0513 2.6782 Frc consts -- 0.1849 0.1308 0.2088 IR Inten -- 6.3357 3.3869 2.3739 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 -0.01 -0.04 -0.09 0.06 -0.03 0.45 0.01 2 6 0.07 0.04 0.07 -0.07 -0.02 0.02 0.03 0.22 0.01 3 1 0.11 0.08 0.16 -0.15 0.01 0.09 0.30 0.29 0.15 4 1 0.10 0.10 0.01 -0.08 0.04 -0.03 -0.18 0.26 -0.08 5 6 0.02 -0.07 0.11 -0.03 -0.03 -0.02 0.02 -0.05 0.01 6 6 -0.02 0.09 0.14 0.01 -0.03 -0.06 0.00 -0.03 -0.03 7 1 -0.15 0.13 0.30 -0.03 -0.06 -0.13 -0.02 -0.07 -0.11 8 1 0.01 0.25 0.03 0.01 -0.09 -0.01 -0.01 -0.10 0.02 9 6 0.02 0.08 0.05 0.04 0.07 -0.06 -0.02 0.02 -0.03 10 1 0.12 0.04 0.09 0.01 0.10 -0.08 -0.04 0.04 -0.04 11 6 0.02 0.05 -0.02 0.17 0.00 0.06 0.02 0.01 0.01 12 1 -0.04 0.03 -0.30 0.38 0.07 0.26 0.06 0.02 0.07 13 1 -0.04 0.24 0.09 0.15 -0.29 0.06 0.00 -0.06 0.03 14 1 0.15 -0.17 0.07 0.15 0.15 0.01 0.03 0.05 0.00 15 6 -0.13 -0.14 -0.01 -0.15 0.00 0.05 0.12 0.02 0.13 16 1 -0.21 -0.14 -0.21 -0.24 0.00 -0.18 0.19 0.07 0.34 17 1 -0.06 -0.07 -0.06 0.06 -0.05 0.20 0.04 -0.10 0.23 18 1 -0.26 -0.28 0.10 -0.36 0.09 0.24 0.24 0.18 0.03 19 8 0.06 0.00 0.05 -0.01 -0.04 -0.01 -0.11 -0.10 -0.03 20 8 0.07 -0.08 -0.21 0.00 -0.03 0.01 0.02 -0.11 -0.07 21 8 -0.08 0.04 -0.10 0.03 0.08 -0.01 -0.06 0.01 -0.01 22 1 -0.17 -0.14 0.01 0.20 0.14 -0.23 -0.05 -0.01 -0.03 13 14 15 A A A Frequencies -- 409.3120 449.9125 489.0731 Red. masses -- 2.1351 2.7982 2.1855 Frc consts -- 0.2108 0.3337 0.3080 IR Inten -- 5.8569 13.2228 5.6241 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.01 0.08 0.10 -0.05 0.31 0.00 -0.04 0.11 2 6 -0.11 0.01 -0.03 -0.01 -0.02 0.10 -0.06 -0.01 -0.01 3 1 -0.17 0.03 0.03 -0.15 -0.01 0.14 -0.16 -0.03 -0.03 4 1 -0.20 0.05 -0.09 -0.16 -0.01 0.06 -0.12 -0.04 0.00 5 6 -0.01 -0.02 -0.11 0.10 0.02 -0.03 0.01 0.03 -0.06 6 6 0.01 0.13 0.03 0.13 0.00 -0.02 0.08 -0.05 0.08 7 1 -0.03 0.27 0.42 0.15 -0.01 -0.07 0.16 -0.18 -0.31 8 1 0.05 0.48 -0.23 0.12 -0.04 0.00 0.29 -0.35 0.36 9 6 0.01 -0.04 0.05 0.14 -0.03 -0.03 0.00 0.08 0.20 10 1 0.02 -0.06 0.05 0.16 0.02 -0.04 0.08 -0.01 0.25 11 6 -0.05 -0.02 -0.02 0.02 0.17 -0.04 -0.02 -0.04 -0.01 12 1 -0.10 -0.04 -0.08 -0.33 0.05 0.01 0.08 0.00 -0.20 13 1 -0.01 0.08 -0.06 0.04 0.45 -0.05 0.08 0.00 -0.15 14 1 -0.08 -0.08 -0.01 0.08 0.34 -0.07 -0.22 -0.30 0.00 15 6 -0.04 0.08 0.07 -0.05 0.02 -0.02 0.01 0.07 -0.02 16 1 -0.06 0.20 0.10 -0.12 0.15 -0.11 0.01 0.10 0.00 17 1 -0.03 -0.09 0.26 -0.08 -0.02 0.02 0.01 0.02 0.03 18 1 -0.08 0.26 0.11 -0.13 -0.05 0.05 0.00 0.13 -0.01 19 8 0.08 -0.07 -0.07 -0.08 -0.03 -0.06 0.03 -0.04 -0.05 20 8 0.02 -0.07 0.00 -0.02 0.00 0.02 0.00 -0.03 0.02 21 8 0.08 -0.02 0.04 -0.13 -0.13 0.06 -0.05 0.06 -0.11 22 1 0.03 0.02 0.11 0.00 -0.26 -0.12 -0.05 -0.16 -0.11 16 17 18 A A A Frequencies -- 545.8793 559.6164 765.5507 Red. masses -- 3.1625 3.8778 4.8212 Frc consts -- 0.5552 0.7155 1.6648 IR Inten -- 1.3716 9.4164 5.2621 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.08 0.34 0.15 -0.18 0.11 0.10 0.01 0.11 2 6 0.13 0.00 0.15 0.11 -0.02 0.11 0.11 0.00 0.12 3 1 0.13 0.07 0.29 -0.09 -0.11 -0.07 0.13 0.02 0.15 4 1 -0.12 0.07 0.03 0.30 -0.12 0.25 0.15 0.01 0.14 5 6 0.18 -0.08 -0.05 0.06 0.20 0.08 -0.06 0.07 0.10 6 6 0.07 0.02 -0.09 0.00 0.07 -0.08 -0.16 -0.10 0.19 7 1 -0.01 0.07 0.07 0.15 0.03 -0.24 -0.21 -0.08 0.27 8 1 0.15 0.16 -0.17 -0.15 -0.12 0.02 -0.30 -0.03 0.11 9 6 -0.10 0.00 0.02 -0.07 -0.04 -0.05 -0.02 -0.01 -0.05 10 1 -0.23 -0.04 0.00 -0.14 -0.05 -0.07 0.15 0.07 -0.02 11 6 -0.11 -0.11 0.02 -0.08 -0.07 0.02 0.03 0.02 -0.02 12 1 0.04 -0.06 -0.06 -0.05 -0.06 0.03 0.09 0.04 0.09 13 1 -0.07 -0.20 -0.04 -0.09 -0.11 0.03 -0.10 -0.09 0.15 14 1 -0.21 -0.26 0.03 -0.07 -0.07 0.02 0.23 0.15 0.00 15 6 -0.03 -0.09 0.02 -0.05 0.22 -0.08 -0.02 0.10 -0.02 16 1 -0.15 0.11 -0.14 -0.14 0.34 -0.22 0.04 -0.12 -0.03 17 1 -0.10 -0.16 0.06 -0.10 0.24 -0.11 0.04 0.34 -0.25 18 1 -0.17 -0.24 0.13 -0.16 0.06 0.02 0.07 0.00 -0.10 19 8 -0.07 0.03 -0.11 -0.06 -0.11 0.10 0.10 -0.11 -0.36 20 8 -0.03 0.09 0.06 0.04 -0.18 -0.09 -0.02 0.01 0.08 21 8 0.04 0.08 -0.04 0.05 0.01 0.02 -0.01 0.01 0.00 22 1 0.01 0.15 0.00 0.04 0.16 0.04 -0.02 0.04 0.02 19 20 21 A A A Frequencies -- 831.9511 877.7572 896.9204 Red. masses -- 2.9656 2.3747 1.8115 Frc consts -- 1.2094 1.0780 0.8586 IR Inten -- 6.7697 3.9175 4.1113 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.01 -0.23 0.01 0.05 -0.02 0.12 0.04 0.18 2 6 -0.06 0.04 -0.01 0.07 -0.03 0.07 0.03 -0.02 -0.03 3 1 -0.02 -0.02 -0.14 0.23 0.02 0.15 -0.03 0.03 0.08 4 1 0.21 -0.01 0.10 0.09 0.03 0.03 -0.21 0.01 -0.12 5 6 -0.05 0.14 0.12 -0.04 -0.07 -0.04 0.06 -0.02 -0.06 6 6 0.01 0.20 -0.13 -0.12 -0.01 -0.10 -0.14 0.13 0.09 7 1 0.13 0.09 -0.48 -0.23 -0.01 -0.05 -0.09 -0.06 -0.41 8 1 -0.02 -0.16 0.12 -0.06 0.04 -0.12 -0.11 -0.29 0.40 9 6 0.01 0.02 0.04 -0.07 0.04 0.11 -0.03 0.03 -0.03 10 1 -0.05 -0.10 0.06 -0.21 -0.18 0.12 0.22 0.01 0.04 11 6 0.01 0.00 0.03 0.10 0.15 0.01 -0.01 -0.01 -0.03 12 1 -0.06 -0.02 -0.09 0.37 0.24 -0.31 0.01 0.00 0.09 13 1 0.14 0.13 -0.15 0.29 0.09 -0.27 -0.13 -0.09 0.14 14 1 -0.19 -0.11 0.00 -0.22 -0.26 0.03 0.17 0.12 -0.01 15 6 0.00 -0.16 0.13 -0.01 0.06 -0.05 0.04 -0.04 -0.03 16 1 -0.02 -0.25 0.03 0.00 0.07 0.00 -0.06 0.29 -0.07 17 1 -0.03 0.00 -0.06 0.02 0.01 0.02 -0.07 -0.28 0.18 18 1 0.00 -0.41 0.14 0.00 0.18 -0.07 -0.10 0.02 0.09 19 8 0.03 -0.05 -0.13 0.00 0.01 0.02 0.01 0.02 0.01 20 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.04 -0.07 0.02 0.04 -0.13 0.02 0.04 -0.08 0.02 22 1 0.04 -0.01 0.02 0.06 -0.11 -0.01 0.03 0.10 0.05 22 23 24 A A A Frequencies -- 954.0612 962.0600 998.1645 Red. masses -- 1.4592 1.7747 1.6472 Frc consts -- 0.7826 0.9678 0.9670 IR Inten -- 1.8780 6.9773 7.9232 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.19 0.08 0.15 -0.15 0.17 -0.17 0.09 -0.20 2 6 0.06 0.08 0.08 -0.02 0.07 -0.07 -0.02 -0.05 0.06 3 1 -0.17 -0.08 -0.22 -0.41 -0.05 -0.27 0.29 0.01 0.14 4 1 0.33 -0.13 0.33 -0.03 -0.10 0.09 0.11 0.06 -0.01 5 6 -0.07 0.02 -0.07 0.07 0.08 0.01 -0.06 -0.05 -0.01 6 6 0.00 0.01 -0.01 0.05 -0.06 0.07 0.11 0.06 0.00 7 1 0.03 0.01 -0.04 0.13 0.00 0.21 0.13 0.03 -0.08 8 1 0.06 0.00 0.02 -0.02 0.05 -0.04 0.44 0.04 0.09 9 6 0.01 0.00 0.00 -0.10 0.01 -0.03 -0.03 0.08 -0.02 10 1 0.06 0.03 0.01 -0.17 -0.06 -0.03 0.13 0.11 0.01 11 6 0.00 -0.02 0.00 -0.02 0.11 -0.04 -0.09 0.02 -0.06 12 1 -0.07 -0.04 0.05 0.48 0.28 -0.16 0.23 0.12 0.06 13 1 -0.01 0.02 0.02 -0.12 -0.29 0.07 -0.32 -0.33 0.25 14 1 0.03 0.05 -0.01 0.10 -0.13 0.06 0.23 0.03 0.03 15 6 -0.05 -0.09 -0.06 0.02 -0.06 0.04 -0.05 0.03 0.00 16 1 0.10 -0.14 0.30 -0.01 0.00 0.00 0.04 -0.18 0.07 17 1 0.13 -0.32 0.28 -0.01 -0.08 0.04 0.06 0.15 -0.08 18 1 0.05 0.47 -0.14 -0.01 -0.14 0.07 0.07 0.10 -0.11 19 8 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 -0.06 0.00 0.02 -0.08 0.00 22 1 0.00 -0.01 0.00 0.01 0.04 0.00 0.03 -0.04 0.01 25 26 27 A A A Frequencies -- 1033.5233 1079.0959 1111.3172 Red. masses -- 1.3420 1.8861 1.7614 Frc consts -- 0.8446 1.2940 1.2817 IR Inten -- 3.0664 2.1157 4.9314 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.00 -0.42 0.02 -0.12 -0.02 -0.04 0.10 -0.01 2 6 -0.09 0.01 0.07 -0.02 0.07 -0.01 0.00 -0.05 -0.01 3 1 0.21 -0.03 -0.07 -0.20 -0.04 -0.23 0.11 0.03 0.16 4 1 0.35 0.04 0.14 0.12 -0.07 0.14 -0.13 0.05 -0.14 5 6 0.01 0.00 0.01 0.05 -0.02 0.01 -0.02 0.03 0.06 6 6 0.00 -0.03 0.02 -0.08 -0.06 -0.08 0.03 0.01 0.02 7 1 0.12 0.01 0.09 -0.45 -0.06 0.06 0.11 0.01 -0.01 8 1 -0.01 0.01 -0.02 -0.01 0.11 -0.18 -0.40 -0.07 -0.03 9 6 -0.01 -0.04 0.02 0.10 0.17 0.05 0.15 0.02 -0.10 10 1 0.01 -0.01 0.02 0.23 0.29 0.04 0.01 -0.02 -0.13 11 6 0.01 0.02 -0.02 -0.07 -0.05 0.01 -0.10 0.03 0.09 12 1 0.06 0.04 0.00 -0.07 -0.06 0.11 0.19 0.12 -0.18 13 1 -0.03 -0.03 0.03 -0.16 -0.13 0.13 -0.02 -0.25 -0.06 14 1 0.08 0.03 -0.01 -0.02 -0.03 0.03 -0.30 -0.41 0.14 15 6 0.09 -0.02 -0.05 0.03 0.02 0.02 -0.01 -0.03 -0.06 16 1 -0.09 0.47 -0.17 -0.04 0.09 -0.12 0.03 0.07 0.11 17 1 -0.14 -0.31 0.17 -0.04 0.06 -0.06 0.03 -0.19 0.14 18 1 -0.17 -0.06 0.17 -0.02 -0.15 0.06 -0.03 0.24 -0.04 19 8 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 8 -0.01 0.03 0.00 0.04 -0.05 0.01 -0.01 0.02 0.03 22 1 -0.01 -0.02 -0.01 0.07 -0.48 -0.05 0.03 -0.29 -0.05 28 29 30 A A A Frequencies -- 1132.6658 1176.9215 1231.0155 Red. masses -- 2.0954 2.0933 2.2887 Frc consts -- 1.5839 1.7083 2.0435 IR Inten -- 44.7767 47.2819 10.9773 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.06 0.14 0.01 0.15 0.08 -0.16 0.02 -0.21 2 6 0.06 -0.03 -0.01 0.02 -0.07 -0.04 -0.07 0.00 -0.03 3 1 0.06 0.03 0.15 0.06 0.05 0.22 -0.09 -0.03 -0.11 4 1 -0.12 0.02 -0.09 -0.24 0.06 -0.21 -0.07 0.04 -0.08 5 6 -0.05 0.07 -0.04 -0.03 0.12 0.12 0.21 -0.03 0.17 6 6 -0.07 0.01 -0.11 0.05 -0.05 -0.02 0.01 0.03 -0.06 7 1 0.26 0.08 -0.04 0.15 0.05 0.19 -0.49 -0.06 -0.08 8 1 -0.24 0.00 -0.14 -0.11 0.07 -0.14 -0.06 -0.06 0.00 9 6 0.04 -0.13 0.15 -0.10 0.13 0.06 0.00 -0.07 0.07 10 1 0.17 -0.03 0.17 -0.29 0.36 -0.06 0.13 -0.27 0.17 11 6 -0.03 0.04 -0.10 0.05 -0.05 -0.04 -0.01 0.01 -0.05 12 1 0.22 0.12 0.10 -0.19 -0.12 0.14 0.10 0.05 0.04 13 1 -0.23 -0.20 0.19 -0.01 0.18 0.06 -0.08 -0.06 0.06 14 1 0.36 0.13 -0.01 0.08 0.24 -0.10 0.17 0.07 -0.01 15 6 0.00 -0.03 0.03 0.00 -0.05 -0.07 -0.09 0.01 -0.07 16 1 0.00 -0.08 0.01 0.03 0.13 0.13 0.08 -0.07 0.26 17 1 -0.03 -0.01 -0.01 0.03 -0.27 0.19 0.23 0.01 0.08 18 1 -0.01 -0.10 0.04 -0.08 0.22 0.01 0.06 0.36 -0.19 19 8 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 -0.04 -0.01 20 8 0.00 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.05 -0.01 21 8 -0.01 0.10 0.01 0.04 -0.06 -0.02 -0.02 0.02 0.00 22 1 0.03 -0.48 -0.08 0.03 -0.15 -0.02 -0.02 0.17 0.02 31 32 33 A A A Frequencies -- 1248.0188 1277.9592 1300.1030 Red. masses -- 1.6147 2.9288 2.5686 Frc consts -- 1.4817 2.8182 2.5580 IR Inten -- 29.6717 19.1240 37.4152 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.03 0.19 -0.08 0.13 -0.05 0.10 -0.05 0.09 2 6 0.05 0.00 -0.04 -0.01 -0.05 0.01 0.03 0.04 -0.05 3 1 -0.12 0.04 0.09 0.12 0.00 0.10 -0.23 0.02 -0.03 4 1 -0.13 -0.05 -0.02 -0.03 0.09 -0.13 -0.16 -0.11 0.04 5 6 -0.13 0.03 0.08 0.04 0.15 -0.02 -0.09 -0.11 0.17 6 6 0.00 -0.03 -0.06 -0.02 -0.08 -0.03 0.04 0.06 -0.01 7 1 -0.17 -0.02 0.02 -0.04 -0.03 0.09 -0.17 0.00 -0.08 8 1 0.49 0.15 -0.07 -0.05 0.10 -0.17 0.40 -0.01 0.13 9 6 0.04 -0.01 -0.01 0.02 0.05 0.02 -0.02 -0.06 -0.02 10 1 0.44 -0.21 0.17 0.53 -0.04 0.21 -0.41 -0.13 -0.12 11 6 -0.02 0.01 0.02 -0.01 0.00 0.02 0.01 0.00 -0.02 12 1 0.05 0.03 -0.03 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 0.00 -0.06 -0.02 0.00 0.00 0.01 -0.01 -0.02 0.00 14 1 -0.01 -0.08 0.04 -0.04 -0.06 0.03 0.07 0.07 -0.02 15 6 0.06 0.00 -0.02 -0.02 -0.05 -0.02 0.04 0.01 -0.06 16 1 -0.03 0.21 -0.07 0.05 -0.10 0.12 -0.02 0.26 -0.03 17 1 -0.12 -0.11 0.02 0.06 -0.15 0.13 -0.07 -0.06 -0.01 18 1 -0.12 -0.01 0.13 -0.01 -0.02 -0.01 -0.12 0.14 0.08 19 8 0.01 -0.07 0.02 -0.02 0.21 -0.05 0.00 0.16 -0.08 20 8 0.00 0.07 -0.02 0.02 -0.21 0.06 0.01 -0.13 0.05 21 8 -0.03 0.00 0.00 -0.02 -0.04 -0.02 0.02 0.04 0.02 22 1 -0.05 0.38 0.06 -0.07 0.56 0.09 0.06 -0.46 -0.07 34 35 36 A A A Frequencies -- 1337.4243 1362.9731 1400.8642 Red. masses -- 1.6308 1.3326 1.2477 Frc consts -- 1.7186 1.4586 1.4426 IR Inten -- 4.7023 6.9172 3.3978 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.15 0.01 0.00 -0.06 -0.05 0.00 0.05 0.03 2 6 -0.02 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 3 1 0.11 -0.01 0.06 -0.07 -0.01 -0.07 0.01 0.00 0.03 4 1 0.09 0.11 -0.10 -0.08 -0.03 0.01 0.05 0.02 -0.01 5 6 0.07 0.14 -0.05 0.05 -0.06 0.06 -0.02 0.03 -0.02 6 6 -0.10 -0.03 0.03 -0.08 0.00 -0.03 0.04 0.02 0.00 7 1 -0.21 -0.05 0.01 0.56 0.12 0.04 -0.45 -0.06 -0.03 8 1 0.69 0.13 0.12 0.17 0.02 0.02 0.02 -0.06 0.06 9 6 -0.03 -0.03 -0.08 -0.06 -0.04 -0.02 0.02 -0.10 0.04 10 1 -0.06 -0.12 -0.07 0.46 0.48 -0.03 -0.06 0.68 -0.22 11 6 0.02 0.00 0.03 0.00 0.01 0.06 -0.05 0.00 0.03 12 1 -0.05 -0.02 -0.11 0.07 0.04 -0.15 0.21 0.09 -0.11 13 1 0.08 -0.01 -0.07 0.13 0.08 -0.13 0.13 0.05 -0.20 14 1 -0.05 0.03 0.00 -0.06 0.02 0.03 0.17 0.07 0.07 15 6 -0.02 -0.03 0.01 -0.02 -0.01 0.00 0.01 0.02 -0.01 16 1 0.04 -0.12 0.11 -0.04 0.09 0.01 0.05 -0.12 0.01 17 1 0.08 -0.06 0.09 0.07 0.11 -0.08 -0.09 -0.09 0.07 18 1 0.02 -0.07 -0.02 0.05 0.15 -0.07 -0.06 -0.09 0.05 19 8 -0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.04 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 22 1 0.06 -0.45 -0.06 0.01 -0.10 -0.01 -0.02 0.13 0.01 37 38 39 A A A Frequencies -- 1410.3178 1419.5886 1432.0323 Red. masses -- 1.3082 1.2884 1.2902 Frc consts -- 1.5330 1.5297 1.5589 IR Inten -- 19.2724 17.9194 22.7569 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.06 0.43 -0.02 -0.01 -0.05 -0.05 -0.06 -0.18 2 6 -0.10 0.01 -0.10 0.01 0.00 0.01 0.04 0.01 0.03 3 1 0.33 0.23 0.35 -0.03 -0.03 -0.04 -0.11 -0.06 -0.12 4 1 0.43 -0.25 0.28 -0.05 0.03 -0.03 -0.22 0.03 -0.05 5 6 0.02 -0.03 0.03 -0.01 0.00 -0.01 -0.02 -0.03 0.02 6 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.03 0.01 -0.02 7 1 0.11 0.03 0.01 0.06 0.01 0.03 0.02 0.06 0.13 8 1 -0.01 -0.01 0.00 -0.06 -0.01 -0.01 -0.07 -0.13 0.06 9 6 0.00 0.01 0.00 0.02 0.06 -0.02 -0.05 0.01 -0.02 10 1 0.03 -0.05 0.03 -0.02 -0.32 0.08 0.22 -0.07 0.08 11 6 -0.01 -0.01 0.00 -0.09 -0.10 0.04 0.02 0.00 0.01 12 1 0.05 0.01 -0.02 0.48 0.10 -0.25 -0.05 -0.02 -0.08 13 1 0.01 0.05 -0.02 0.15 0.37 -0.24 -0.01 -0.02 0.04 14 1 0.02 0.05 0.00 0.27 0.50 -0.03 -0.10 0.05 -0.04 15 6 -0.01 0.05 -0.03 0.00 0.00 0.01 0.00 0.12 -0.04 16 1 0.07 -0.12 0.07 -0.01 0.02 -0.02 0.15 -0.42 0.00 17 1 0.05 -0.12 0.17 0.01 0.02 -0.01 -0.09 -0.36 0.41 18 1 -0.02 -0.19 -0.02 0.02 0.01 -0.01 -0.04 -0.44 -0.01 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 22 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.02 -0.14 -0.02 40 41 42 A A A Frequencies -- 1446.5449 1466.5837 1484.3433 Red. masses -- 1.4956 1.1001 1.0671 Frc consts -- 1.8438 1.3941 1.3853 IR Inten -- 9.9058 5.9003 3.0603 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 0.10 0.04 0.05 0.15 -0.07 -0.08 -0.24 2 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.03 0.01 -0.01 3 1 0.06 0.04 0.08 0.05 -0.05 -0.12 -0.06 0.12 0.26 4 1 0.14 -0.02 0.04 0.11 0.13 -0.10 -0.19 -0.27 0.20 5 6 -0.03 0.02 -0.03 0.01 0.00 0.00 -0.02 0.02 -0.03 6 6 0.12 0.02 0.00 -0.02 0.01 -0.07 0.01 0.01 -0.02 7 1 -0.37 -0.03 0.07 -0.02 0.26 0.60 -0.11 0.07 0.21 8 1 -0.29 -0.14 0.01 0.10 -0.51 0.36 0.02 -0.19 0.13 9 6 -0.13 -0.02 -0.04 0.03 0.01 0.00 0.01 -0.01 0.00 10 1 0.48 -0.05 0.15 -0.07 -0.03 -0.02 -0.01 0.03 -0.02 11 6 0.04 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.09 -0.03 -0.30 0.05 0.01 0.07 -0.01 0.00 -0.05 13 1 -0.01 -0.09 0.07 -0.04 0.06 0.05 -0.01 -0.04 0.01 14 1 -0.19 0.20 -0.09 -0.04 -0.04 -0.01 -0.02 0.02 -0.01 15 6 0.02 -0.05 0.02 0.01 -0.01 0.01 -0.04 -0.02 0.01 16 1 -0.06 0.10 -0.06 -0.02 -0.05 -0.08 -0.10 0.37 0.05 17 1 -0.10 0.11 -0.19 -0.13 0.01 -0.07 0.50 0.08 0.12 18 1 -0.02 0.22 0.05 0.00 0.15 0.01 0.19 -0.28 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.04 -0.29 -0.04 -0.01 0.07 0.01 0.00 0.02 0.00 43 44 45 A A A Frequencies -- 1493.7987 1499.4212 1500.9316 Red. masses -- 1.0458 1.0680 1.0491 Frc consts -- 1.3750 1.4148 1.3925 IR Inten -- 1.8669 3.6834 6.5278 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.49 0.02 0.08 0.21 0.32 0.02 -0.03 0.02 2 6 0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 3 1 -0.42 0.02 0.14 -0.02 -0.17 -0.34 0.04 -0.01 -0.03 4 1 0.27 0.00 0.03 0.27 0.37 -0.26 0.00 0.02 -0.02 5 6 0.00 -0.01 0.01 -0.04 -0.04 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 7 1 0.03 -0.01 -0.04 0.02 -0.01 -0.04 0.04 0.03 0.08 8 1 -0.01 0.03 -0.03 -0.06 0.02 -0.03 -0.05 -0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 10 1 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.10 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.02 12 1 0.02 0.01 0.05 -0.02 0.00 -0.07 -0.40 -0.11 -0.09 13 1 0.01 0.04 -0.01 -0.01 -0.04 0.02 0.28 -0.43 -0.44 14 1 0.01 -0.03 0.01 -0.03 0.05 -0.02 0.54 -0.03 0.18 15 6 -0.01 0.01 0.03 -0.02 0.01 -0.02 0.00 0.00 0.00 16 1 -0.16 -0.05 -0.43 0.00 0.28 0.20 -0.02 -0.01 -0.06 17 1 -0.05 -0.14 0.17 0.40 0.07 0.10 -0.02 -0.02 0.01 18 1 0.34 0.08 -0.28 0.01 -0.32 -0.04 0.04 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 1505.8322 1520.3521 3018.1876 Red. masses -- 1.1179 1.0593 1.0839 Frc consts -- 1.4936 1.4426 5.8172 IR Inten -- 3.9524 10.7957 21.5224 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 0.01 0.14 -0.40 0.12 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 3 1 0.04 -0.01 -0.02 0.42 -0.06 -0.21 0.00 0.00 0.00 4 1 0.00 0.02 -0.01 -0.18 0.11 -0.12 0.00 0.00 0.00 5 6 -0.01 0.00 -0.01 -0.02 0.03 0.03 0.00 0.00 0.00 6 6 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 7 1 -0.10 -0.02 0.01 -0.08 -0.04 -0.07 0.00 0.01 -0.01 8 1 -0.06 -0.03 0.00 0.03 0.07 -0.04 0.02 -0.06 -0.08 9 6 -0.07 0.00 -0.04 0.00 -0.01 0.00 0.02 -0.02 -0.08 10 1 0.21 -0.05 0.05 0.00 0.03 -0.01 -0.27 0.28 0.91 11 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.15 0.05 0.60 0.04 0.01 0.00 0.02 -0.05 0.00 13 1 0.14 0.41 -0.19 -0.03 0.03 0.04 -0.06 0.01 -0.04 14 1 0.19 -0.45 0.16 -0.05 0.01 -0.02 0.01 -0.02 -0.06 15 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 16 1 0.00 0.06 0.05 -0.19 0.04 -0.42 0.00 0.00 0.00 17 1 0.06 0.02 0.00 0.02 -0.14 0.17 0.00 0.00 0.00 18 1 -0.01 -0.05 0.01 0.36 0.07 -0.30 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3042.3761 3059.8018 3067.0566 Red. masses -- 1.0357 1.0361 1.0462 Frc consts -- 5.6481 5.7151 5.7985 IR Inten -- 19.5700 8.9060 19.3294 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.52 0.13 -0.26 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.02 -0.46 0.20 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 -0.11 0.38 0.42 0.00 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 0.01 0.00 0.00 0.04 7 1 0.00 0.03 -0.01 -0.01 0.09 -0.03 -0.05 0.31 -0.11 8 1 0.01 -0.02 -0.02 0.03 -0.09 -0.12 0.10 -0.30 -0.39 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.05 11 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.47 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.51 0.04 -0.37 0.01 0.00 0.00 0.03 0.00 0.02 14 1 -0.14 0.15 0.55 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 16 1 0.00 0.00 0.00 -0.10 -0.03 0.04 0.51 0.12 -0.19 17 1 0.00 0.00 0.00 0.03 -0.06 -0.06 -0.13 0.30 0.29 18 1 0.00 0.00 0.00 0.05 0.00 0.05 -0.24 -0.01 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3070.0173 3115.4334 3120.3288 Red. masses -- 1.0522 1.1021 1.1013 Frc consts -- 5.8427 6.3025 6.3177 IR Inten -- 12.5629 27.3585 4.6792 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.04 -0.07 0.01 0.00 0.00 0.02 0.01 -0.01 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.01 -0.12 0.05 0.00 -0.01 0.00 0.00 -0.06 0.02 4 1 -0.03 0.09 0.09 0.00 -0.01 -0.01 0.01 -0.05 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.05 0.01 -0.02 0.00 0.02 -0.08 -0.01 7 1 0.06 -0.40 0.14 -0.02 0.18 -0.07 -0.10 0.72 -0.27 8 1 -0.13 0.37 0.49 -0.03 0.09 0.13 -0.10 0.28 0.39 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.02 0.02 0.06 -0.02 0.02 0.08 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.05 0.02 -0.07 0.00 0.01 0.03 12 1 0.01 -0.01 0.00 0.11 -0.33 -0.02 0.04 -0.11 0.01 13 1 -0.04 0.00 -0.02 0.60 -0.04 0.42 -0.14 0.01 -0.09 14 1 0.00 0.00 0.00 -0.14 0.13 0.47 0.08 -0.08 -0.28 15 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.10 -0.15 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.09 0.22 0.21 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.19 -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3131.2184 3137.8932 3146.2306 Red. masses -- 1.1021 1.1027 1.1020 Frc consts -- 6.3667 6.3974 6.4273 IR Inten -- 20.3635 7.6838 25.4252 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.01 0.58 0.16 -0.27 0.19 0.05 -0.09 2 6 0.00 0.00 0.00 -0.06 0.02 0.06 -0.02 0.01 0.02 3 1 0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 4 1 0.01 -0.03 -0.03 0.12 -0.45 -0.48 0.04 -0.15 -0.17 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.20 -0.08 0.01 -0.04 0.02 0.00 -0.03 0.01 8 1 -0.02 0.08 0.11 0.01 -0.03 -0.04 0.01 -0.02 -0.03 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.02 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.04 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 0.74 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 13 1 -0.08 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.13 0.52 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.07 0.03 0.04 16 1 0.01 0.00 0.00 -0.19 -0.05 0.07 0.57 0.15 -0.22 17 1 0.00 -0.01 -0.01 -0.06 0.17 0.15 0.18 -0.47 -0.44 18 1 0.00 0.00 0.00 -0.03 0.00 -0.04 0.12 0.01 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3149.8525 3163.3485 3900.5303 Red. masses -- 1.1028 1.1012 1.0664 Frc consts -- 6.4463 6.4924 9.5588 IR Inten -- 11.3866 12.0125 28.3197 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.07 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.05 0.78 -0.34 0.00 0.02 -0.01 0.00 0.00 0.00 4 1 -0.07 0.23 0.27 0.00 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.05 -0.03 -0.07 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.19 0.04 -0.09 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.14 0.31 0.28 0.00 0.00 0.00 18 1 -0.02 0.00 -0.02 0.58 0.00 0.65 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.80 0.05 -0.60 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 798.105291585.263571900.95783 X 0.99750 0.06840 0.01753 Y -0.06742 0.99640 -0.05145 Z -0.02099 0.05014 0.99852 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10852 0.05464 0.04556 Rotational constants (GHZ): 2.26128 1.13845 0.94939 Zero-point vibrational energy 499316.8 (Joules/Mol) 119.33959 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.13 108.60 209.56 260.02 314.75 (Kelvin) 360.08 373.38 390.56 424.21 440.69 473.27 523.32 588.91 647.32 703.67 785.40 805.16 1101.46 1196.99 1262.90 1290.47 1372.68 1384.19 1436.13 1487.01 1552.58 1598.94 1629.65 1693.33 1771.15 1795.62 1838.70 1870.56 1924.25 1961.01 2015.53 2029.13 2042.47 2060.37 2081.25 2110.08 2135.64 2149.24 2157.33 2159.50 2166.55 2187.44 4342.49 4377.30 4402.37 4412.80 4417.06 4482.41 4489.45 4505.12 4514.72 4526.72 4531.93 4551.35 5611.99 Zero-point correction= 0.190180 (Hartree/Particle) Thermal correction to Energy= 0.201224 Thermal correction to Enthalpy= 0.202168 Thermal correction to Gibbs Free Energy= 0.153504 Sum of electronic and zero-point Energies= -461.860954 Sum of electronic and thermal Energies= -461.849910 Sum of electronic and thermal Enthalpies= -461.848966 Sum of electronic and thermal Free Energies= -461.897630 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.270 40.491 102.422 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.266 Vibrational 124.492 34.530 31.209 Vibration 1 0.595 1.978 4.840 Vibration 2 0.599 1.965 4.005 Vibration 3 0.617 1.907 2.728 Vibration 4 0.630 1.866 2.321 Vibration 5 0.647 1.813 1.969 Vibration 6 0.663 1.762 1.729 Vibration 7 0.668 1.747 1.665 Vibration 8 0.675 1.726 1.587 Vibration 9 0.689 1.683 1.446 Vibration 10 0.697 1.662 1.382 Vibration 11 0.712 1.618 1.265 Vibration 12 0.737 1.547 1.106 Vibration 13 0.774 1.450 0.929 Vibration 14 0.809 1.361 0.796 Vibration 15 0.845 1.274 0.686 Vibration 16 0.901 1.149 0.553 Vibration 17 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.247398D-70 -70.606604 -162.577714 Total V=0 0.740995D+17 16.869815 38.844185 Vib (Bot) 0.369230D-84 -84.432704 -194.413485 Vib (Bot) 1 0.418193D+01 0.621377 1.430773 Vib (Bot) 2 0.273032D+01 0.436214 1.004420 Vib (Bot) 3 0.139387D+01 0.144224 0.332087 Vib (Bot) 4 0.111109D+01 0.045750 0.105344 Vib (Bot) 5 0.904669D+00 -0.043510 -0.100186 Vib (Bot) 6 0.779747D+00 -0.108047 -0.248786 Vib (Bot) 7 0.748626D+00 -0.125735 -0.289515 Vib (Bot) 8 0.711414D+00 -0.147878 -0.340501 Vib (Bot) 9 0.646881D+00 -0.189176 -0.435593 Vib (Bot) 10 0.618672D+00 -0.208540 -0.480181 Vib (Bot) 11 0.568397D+00 -0.245348 -0.564935 Vib (Bot) 12 0.502667D+00 -0.298720 -0.687828 Vib (Bot) 13 0.432465D+00 -0.364049 -0.838253 Vib (Bot) 14 0.381184D+00 -0.418865 -0.964473 Vib (Bot) 15 0.339295D+00 -0.469423 -1.080885 Vib (Bot) 16 0.288622D+00 -0.539671 -1.242638 Vib (Bot) 17 0.277834D+00 -0.556215 -1.280731 Vib (V=0) 0.110590D+04 3.043716 7.008414 Vib (V=0) 1 0.471172D+01 0.673179 1.550052 Vib (V=0) 2 0.327573D+01 0.515308 1.186540 Vib (V=0) 3 0.198084D+01 0.296849 0.683521 Vib (V=0) 4 0.171841D+01 0.235127 0.541400 Vib (V=0) 5 0.153365D+01 0.185725 0.427649 Vib (V=0) 6 0.142629D+01 0.154206 0.355073 Vib (V=0) 7 0.140025D+01 0.146204 0.336647 Vib (V=0) 8 0.136955D+01 0.136577 0.314479 Vib (V=0) 9 0.131759D+01 0.119781 0.275805 Vib (V=0) 10 0.129546D+01 0.112424 0.258865 Vib (V=0) 11 0.125702D+01 0.099341 0.228742 Vib (V=0) 12 0.120899D+01 0.082424 0.189789 Vib (V=0) 13 0.116108D+01 0.064862 0.149350 Vib (V=0) 14 0.112873D+01 0.052590 0.121093 Vib (V=0) 15 0.110425D+01 0.043068 0.099169 Vib (V=0) 16 0.107732D+01 0.032346 0.074480 Vib (V=0) 17 0.107201D+01 0.030198 0.069532 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.555154D+06 5.744413 13.227001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003935 -0.000000403 0.000000700 2 6 -0.000002130 -0.000001057 0.000004601 3 1 0.000000080 0.000006725 0.000001005 4 1 0.000000597 0.000002820 -0.000000615 5 6 0.000007910 -0.000020644 -0.000008443 6 6 -0.000009037 0.000009653 -0.000005505 7 1 -0.000002238 0.000002919 -0.000004355 8 1 -0.000000287 0.000000579 0.000003746 9 6 0.000019650 -0.000031621 -0.000002232 10 1 -0.000002488 0.000000715 -0.000000319 11 6 0.000000048 0.000006192 0.000004570 12 1 -0.000001561 0.000000226 0.000001302 13 1 0.000004822 -0.000001034 0.000002824 14 1 0.000000283 -0.000000318 -0.000002343 15 6 0.000008684 0.000011154 -0.000002460 16 1 -0.000002311 -0.000000804 0.000003077 17 1 -0.000002852 -0.000000030 -0.000004070 18 1 0.000000284 -0.000002472 0.000004058 19 8 -0.000005237 0.000008001 0.000001232 20 8 0.000000229 -0.000005633 -0.000001622 21 8 -0.000024057 0.000015140 0.000007556 22 1 0.000013545 -0.000000106 -0.000002708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031621 RMS 0.000007649 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018194 RMS 0.000003914 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 --- 0.00174 0.00243 0.00270 0.00314 0.00346 Eigenvalues --- 0.00354 0.00738 0.03390 0.03661 0.03759 Eigenvalues --- 0.04153 0.04326 0.04456 0.04489 0.04508 Eigenvalues --- 0.04569 0.04628 0.05849 0.06648 0.07260 Eigenvalues --- 0.07509 0.07834 0.10941 0.12325 0.12367 Eigenvalues --- 0.12715 0.13168 0.13394 0.13976 0.14296 Eigenvalues --- 0.14621 0.15223 0.15959 0.17796 0.18477 Eigenvalues --- 0.19193 0.20086 0.21355 0.24847 0.27816 Eigenvalues --- 0.29306 0.29837 0.31515 0.31878 0.33658 Eigenvalues --- 0.33750 0.33981 0.34140 0.34188 0.34291 Eigenvalues --- 0.34404 0.34491 0.34614 0.34808 0.35009 Eigenvalues --- 0.36529 0.36985 0.38417 0.53465 0.54758 Angle between quadratic step and forces= 71.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037173 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00000 0.00000 -0.00001 -0.00001 2.05890 R2 2.05679 -0.00001 0.00000 -0.00002 -0.00002 2.05677 R3 2.05912 0.00000 0.00000 0.00000 0.00000 2.05912 R4 2.87094 0.00000 0.00000 0.00000 0.00000 2.87094 R5 2.88540 0.00000 0.00000 0.00000 0.00000 2.88541 R6 2.86579 0.00001 0.00000 0.00004 0.00004 2.86583 R7 2.80717 0.00000 0.00000 -0.00007 -0.00007 2.80710 R8 2.05979 0.00000 0.00000 -0.00001 -0.00001 2.05978 R9 2.06362 0.00000 0.00000 0.00001 0.00001 2.06363 R10 2.87749 -0.00001 0.00000 -0.00007 -0.00007 2.87742 R11 2.07124 0.00000 0.00000 -0.00001 -0.00001 2.07123 R12 2.87324 0.00000 0.00000 -0.00001 -0.00001 2.87324 R13 2.69320 0.00002 0.00000 0.00008 0.00008 2.69328 R14 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R15 2.06270 -0.00001 0.00000 -0.00003 -0.00003 2.06267 R16 2.06145 0.00000 0.00000 -0.00001 -0.00001 2.06144 R17 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R18 2.05697 0.00000 0.00000 -0.00001 -0.00001 2.05696 R19 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R20 2.45150 0.00000 0.00000 0.00002 0.00002 2.45151 R21 1.80914 -0.00001 0.00000 -0.00002 -0.00002 1.80912 A1 1.90018 0.00000 0.00000 0.00000 0.00000 1.90018 A2 1.89312 0.00000 0.00000 -0.00002 -0.00002 1.89310 A3 1.92913 0.00000 0.00000 -0.00002 -0.00002 1.92911 A4 1.89796 0.00000 0.00000 0.00000 0.00000 1.89796 A5 1.93320 0.00000 0.00000 0.00007 0.00007 1.93327 A6 1.90953 0.00000 0.00000 -0.00003 -0.00003 1.90950 A7 1.93227 0.00000 0.00000 -0.00004 -0.00004 1.93223 A8 1.95115 0.00000 0.00000 -0.00006 -0.00006 1.95109 A9 1.88309 0.00001 0.00000 0.00010 0.00010 1.88319 A10 2.00260 0.00001 0.00000 0.00000 0.00000 2.00260 A11 1.89133 0.00000 0.00000 0.00002 0.00002 1.89134 A12 1.79388 0.00000 0.00000 0.00000 0.00000 1.79387 A13 1.86887 0.00000 0.00000 -0.00003 -0.00003 1.86884 A14 1.88962 0.00000 0.00000 0.00002 0.00002 1.88963 A15 2.03984 0.00001 0.00000 0.00006 0.00006 2.03990 A16 1.87175 0.00000 0.00000 -0.00002 -0.00002 1.87173 A17 1.90223 -0.00001 0.00000 -0.00006 -0.00006 1.90216 A18 1.88513 0.00000 0.00000 0.00003 0.00003 1.88516 A19 1.90364 0.00000 0.00000 0.00005 0.00005 1.90369 A20 1.94147 0.00000 0.00000 -0.00001 -0.00001 1.94146 A21 1.87342 0.00000 0.00000 -0.00003 -0.00003 1.87340 A22 1.90047 0.00000 0.00000 0.00006 0.00006 1.90053 A23 1.90961 0.00000 0.00000 0.00001 0.00001 1.90962 A24 1.93479 0.00000 0.00000 -0.00008 -0.00008 1.93471 A25 1.93116 0.00000 0.00000 0.00004 0.00004 1.93121 A26 1.93311 0.00000 0.00000 -0.00002 -0.00002 1.93309 A27 1.92602 0.00000 0.00000 -0.00004 -0.00004 1.92598 A28 1.88295 0.00000 0.00000 0.00002 0.00002 1.88297 A29 1.89937 0.00000 0.00000 0.00000 0.00000 1.89937 A30 1.89002 0.00000 0.00000 -0.00002 -0.00002 1.89001 A31 1.92221 0.00000 0.00000 0.00002 0.00002 1.92222 A32 1.91122 0.00000 0.00000 0.00003 0.00003 1.91125 A33 1.94359 0.00000 0.00000 -0.00006 -0.00006 1.94353 A34 1.90180 0.00000 0.00000 0.00003 0.00003 1.90183 A35 1.90527 0.00000 0.00000 0.00002 0.00002 1.90529 A36 1.87883 0.00000 0.00000 -0.00003 -0.00003 1.87880 A37 1.98187 0.00001 0.00000 0.00001 0.00001 1.98188 A38 1.89694 0.00000 0.00000 -0.00001 -0.00001 1.89693 D1 3.06114 0.00000 0.00000 -0.00040 -0.00040 3.06074 D2 -0.96579 0.00000 0.00000 -0.00048 -0.00048 -0.96627 D3 0.99421 0.00000 0.00000 -0.00046 -0.00046 0.99375 D4 0.95354 0.00000 0.00000 -0.00043 -0.00043 0.95311 D5 -3.07339 0.00000 0.00000 -0.00051 -0.00051 -3.07390 D6 -1.11338 0.00000 0.00000 -0.00049 -0.00049 -1.11387 D7 -1.13850 0.00000 0.00000 -0.00046 -0.00046 -1.13896 D8 1.11775 0.00000 0.00000 -0.00054 -0.00054 1.11722 D9 3.07776 0.00000 0.00000 -0.00051 -0.00051 3.07724 D10 -1.00692 0.00000 0.00000 -0.00007 -0.00007 -1.00699 D11 1.00612 0.00000 0.00000 -0.00009 -0.00009 1.00603 D12 3.13821 0.00000 0.00000 0.00000 0.00000 3.13821 D13 3.04785 0.00000 0.00000 0.00005 0.00005 3.04790 D14 -1.22229 0.00000 0.00000 0.00002 0.00002 -1.22227 D15 0.90980 0.00000 0.00000 0.00011 0.00011 0.90991 D16 1.05499 0.00000 0.00000 0.00004 0.00004 1.05503 D17 3.06803 0.00000 0.00000 0.00001 0.00001 3.06805 D18 -1.08306 0.00001 0.00000 0.00011 0.00011 -1.08295 D19 0.90425 0.00000 0.00000 -0.00032 -0.00032 0.90392 D20 -1.18679 0.00000 0.00000 -0.00039 -0.00039 -1.18718 D21 3.02050 0.00000 0.00000 -0.00032 -0.00032 3.02018 D22 3.12305 0.00000 0.00000 -0.00042 -0.00042 3.12263 D23 1.03202 0.00000 0.00000 -0.00049 -0.00049 1.03153 D24 -1.04388 0.00000 0.00000 -0.00043 -0.00043 -1.04431 D25 -1.11104 0.00000 0.00000 -0.00041 -0.00041 -1.11145 D26 3.08111 0.00000 0.00000 -0.00047 -0.00047 3.08064 D27 1.00521 0.00000 0.00000 -0.00041 -0.00041 1.00480 D28 1.06752 0.00000 0.00000 -0.00005 -0.00005 1.06747 D29 -1.02543 0.00000 0.00000 -0.00007 -0.00007 -1.02550 D30 3.13132 0.00000 0.00000 -0.00007 -0.00007 3.13124 D31 0.66585 0.00000 0.00000 -0.00001 -0.00001 0.66583 D32 2.76237 0.00000 0.00000 0.00009 0.00009 2.76246 D33 -1.40144 0.00000 0.00000 -0.00004 -0.00004 -1.40148 D34 -1.45482 0.00000 0.00000 0.00003 0.00003 -1.45479 D35 0.64170 0.00000 0.00000 0.00014 0.00014 0.64184 D36 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 D37 2.80027 0.00000 0.00000 0.00007 0.00007 2.80035 D38 -1.38639 0.00000 0.00000 0.00018 0.00018 -1.38621 D39 0.73299 0.00000 0.00000 0.00005 0.00005 0.73303 D40 -1.11220 0.00000 0.00000 0.00000 0.00000 -1.11220 D41 3.08373 0.00000 0.00000 -0.00004 -0.00004 3.08369 D42 0.99097 0.00000 0.00000 0.00001 0.00001 0.99099 D43 0.98620 0.00000 0.00000 0.00010 0.00010 0.98630 D44 -1.10106 0.00000 0.00000 0.00006 0.00006 -1.10100 D45 3.08938 0.00000 0.00000 0.00011 0.00011 3.08948 D46 3.08784 0.00000 0.00000 0.00010 0.00010 3.08794 D47 1.00059 0.00000 0.00000 0.00005 0.00005 1.00064 D48 -1.09217 0.00000 0.00000 0.00011 0.00011 -1.09206 D49 3.13432 0.00000 0.00000 -0.00209 -0.00209 3.13224 D50 1.07090 -0.00001 0.00000 -0.00214 -0.00214 1.06876 D51 -1.02530 -0.00001 0.00000 -0.00217 -0.00217 -1.02747 Item Value Threshold Converged? 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 8 days 14 hours 6 minutes 23.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 10:18:09 2018.