Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8699681/Gau-31134.inp" -scrdir="/scratch/8699681/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 31141. 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 24-Jan-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=2-mp-avtz-r03.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.63166 1.49869 -1.85717 6 -0.80495 1.66313 -0.78805 1 -0.07506 2.39562 -0.429 1 -1.80532 2.09083 -0.66158 6 -0.67437 0.35839 -0.00477 6 0.63981 -0.39133 -0.27888 1 0.72067 -0.54499 -1.36399 1 0.55585 -1.38638 0.17501 6 1.91741 0.29381 0.23114 1 1.86087 0.43093 1.31902 1 2.01013 1.29736 -0.20552 6 3.17501 -0.51784 -0.10657 1 3.2856 -0.64612 -1.19072 1 3.13385 -1.51769 0.34343 1 4.07862 -0.02057 0.26513 6 -0.98606 0.53815 1.47955 1 -0.26597 1.2252 1.93569 1 -0.93885 -0.41893 2.00675 1 -1.98831 0.96016 1.61134 8 -1.77547 -0.47384 -0.60716 8 -1.91722 -1.65491 -0.03571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0955 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0953 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.5376 estimate D2E/DX2 ! ! R6 R(5,16) 1.5273 estimate D2E/DX2 ! ! R7 R(5,20) 1.506 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.0969 estimate D2E/DX2 ! ! R10 R(6,9) 1.5368 estimate D2E/DX2 ! ! R11 R(9,10) 1.0979 estimate D2E/DX2 ! ! R12 R(9,11) 1.0984 estimate D2E/DX2 ! ! R13 R(9,12) 1.5344 estimate D2E/DX2 ! ! R14 R(12,13) 1.0973 estimate D2E/DX2 ! ! R15 R(12,14) 1.0972 estimate D2E/DX2 ! ! R16 R(12,15) 1.0963 estimate D2E/DX2 ! ! R17 R(16,17) 1.0948 estimate D2E/DX2 ! ! R18 R(16,18) 1.0937 estimate D2E/DX2 ! ! R19 R(16,19) 1.0954 estimate D2E/DX2 ! ! R20 R(20,21) 1.3197 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3658 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4081 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.0225 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0491 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2674 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6366 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.463 estimate D2E/DX2 ! ! A8 A(2,5,16) 112.3584 estimate D2E/DX2 ! ! A9 A(2,5,20) 101.7959 estimate D2E/DX2 ! ! A10 A(6,5,16) 113.895 estimate D2E/DX2 ! ! A11 A(6,5,20) 106.5081 estimate D2E/DX2 ! ! A12 A(16,5,20) 107.7329 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.8846 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.6453 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.721 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.7012 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.2001 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.3128 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9805 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.217 estimate D2E/DX2 ! ! A21 A(6,9,12) 111.8699 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.508 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.0469 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.0637 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.2169 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.1625 estimate D2E/DX2 ! ! A27 A(9,12,15) 111.1607 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.6053 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.7535 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7701 estimate D2E/DX2 ! ! A31 A(5,16,17) 110.1539 estimate D2E/DX2 ! ! A32 A(5,16,18) 110.895 estimate D2E/DX2 ! ! A33 A(5,16,19) 110.4248 estimate D2E/DX2 ! ! A34 A(17,16,18) 108.6593 estimate D2E/DX2 ! ! A35 A(17,16,19) 108.0532 estimate D2E/DX2 ! ! A36 A(18,16,19) 108.5797 estimate D2E/DX2 ! ! A37 A(5,20,21) 113.5721 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.1667 estimate D2E/DX2 ! ! D2 D(1,2,5,16) -176.838 estimate D2E/DX2 ! ! D3 D(1,2,5,20) -61.8554 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.9486 estimate D2E/DX2 ! ! D5 D(3,2,5,16) 63.0467 estimate D2E/DX2 ! ! D6 D(3,2,5,20) 178.0292 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 172.5797 estimate D2E/DX2 ! ! D8 D(4,2,5,16) -56.425 estimate D2E/DX2 ! ! D9 D(4,2,5,20) 58.5576 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -54.8245 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -169.6292 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 67.7925 estimate D2E/DX2 ! ! D13 D(16,5,6,7) 174.9456 estimate D2E/DX2 ! ! D14 D(16,5,6,8) 60.1408 estimate D2E/DX2 ! ! D15 D(16,5,6,9) -62.4375 estimate D2E/DX2 ! ! D16 D(20,5,6,7) 56.3414 estimate D2E/DX2 ! ! D17 D(20,5,6,8) -58.4633 estimate D2E/DX2 ! ! D18 D(20,5,6,9) 178.9583 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -62.7711 estimate D2E/DX2 ! ! D20 D(2,5,16,18) 176.9034 estimate D2E/DX2 ! ! D21 D(2,5,16,19) 56.4993 estimate D2E/DX2 ! ! D22 D(6,5,16,17) 68.0054 estimate D2E/DX2 ! ! D23 D(6,5,16,18) -52.32 estimate D2E/DX2 ! ! D24 D(6,5,16,19) -172.7242 estimate D2E/DX2 ! ! D25 D(20,5,16,17) -174.0925 estimate D2E/DX2 ! ! D26 D(20,5,16,18) 65.5821 estimate D2E/DX2 ! ! D27 D(20,5,16,19) -54.8221 estimate D2E/DX2 ! ! D28 D(2,5,20,21) -176.6073 estimate D2E/DX2 ! ! D29 D(6,5,20,21) 64.3065 estimate D2E/DX2 ! ! D30 D(16,5,20,21) -58.2629 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.4916 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -57.6437 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -179.1688 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.5903 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 64.2743 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -57.2508 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -62.1995 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -179.3348 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 59.1401 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 60.117 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -59.7639 estimate D2E/DX2 ! ! D42 D(6,9,12,15) -179.8157 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -178.0058 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 62.1133 estimate D2E/DX2 ! ! D45 D(10,9,12,15) -57.9385 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -62.0705 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 178.0486 estimate D2E/DX2 ! ! D48 D(11,9,12,15) 57.9968 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.631656 1.498694 -1.857171 2 6 0 -0.804951 1.663129 -0.788049 3 1 0 -0.075055 2.395619 -0.428996 4 1 0 -1.805320 2.090831 -0.661579 5 6 0 -0.674369 0.358390 -0.004769 6 6 0 0.639808 -0.391329 -0.278880 7 1 0 0.720670 -0.544992 -1.363989 8 1 0 0.555848 -1.386378 0.175011 9 6 0 1.917407 0.293805 0.231143 10 1 0 1.860871 0.430929 1.319015 11 1 0 2.010130 1.297361 -0.205520 12 6 0 3.175009 -0.517840 -0.106565 13 1 0 3.285603 -0.646122 -1.190720 14 1 0 3.133850 -1.517688 0.343431 15 1 0 4.078622 -0.020568 0.265125 16 6 0 -0.986057 0.538154 1.479552 17 1 0 -0.265972 1.225198 1.935687 18 1 0 -0.938850 -0.418931 2.006747 19 1 0 -1.988311 0.960160 1.611336 20 8 0 -1.775468 -0.473841 -0.607163 21 8 0 -1.917221 -1.654905 -0.035708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095487 0.000000 3 H 1.775940 1.094627 0.000000 4 H 1.776951 1.095291 1.772232 0.000000 5 C 2.175663 1.527391 2.165513 2.170668 0.000000 6 C 2.771247 2.562690 2.881084 3.505172 1.537620 7 H 2.499733 2.745000 3.186626 3.717737 2.147024 8 H 3.723382 3.475450 3.881541 4.285555 2.142422 9 C 3.508637 3.213259 2.970406 4.229060 2.603292 10 H 4.176239 3.614504 3.265480 4.485419 2.860963 11 H 3.122102 2.897897 2.367300 3.923677 2.851053 12 C 4.649917 4.589240 4.376656 5.649503 3.949158 13 H 4.515452 4.714596 4.596350 5.804171 4.254045 14 H 5.302853 5.187677 5.119344 6.198940 4.259512 15 H 5.385073 5.271935 4.855182 6.319617 4.775707 16 C 3.490266 2.537791 2.814721 2.768834 1.527309 17 H 3.820248 2.810875 2.645385 3.140813 2.164143 18 H 4.324525 3.487662 3.821083 3.764258 2.172642 19 H 3.763120 2.766144 3.143890 2.545200 2.168033 20 O 2.600331 2.353989 3.340202 2.565423 1.505957 21 O 3.862071 3.579457 4.467101 3.799312 2.366220 6 7 8 9 10 6 C 0.000000 7 H 1.098914 0.000000 8 H 1.096900 1.761709 0.000000 9 C 1.536812 2.163378 2.163333 0.000000 10 H 2.172642 3.074246 2.512854 1.097937 0.000000 11 H 2.175968 2.529629 3.076068 1.098361 1.759883 12 C 2.544198 2.757831 2.773743 1.534398 2.158564 13 H 2.810089 2.572767 3.140822 2.185662 3.080368 14 H 2.806457 3.112050 2.586832 2.184914 2.523757 15 H 3.501264 3.768935 3.779351 2.184224 2.496588 16 C 2.568941 3.488818 2.789825 3.169911 2.853466 17 H 2.887543 3.872324 3.255103 2.922346 2.352575 18 H 2.777951 3.759223 2.554473 3.437872 3.005607 19 H 3.508055 4.296117 3.747268 4.195664 3.896375 20 O 2.438880 2.609320 2.622890 3.863853 4.213280 21 O 2.862543 3.155108 2.496513 4.309646 4.523268 11 12 13 14 15 11 H 0.000000 12 C 2.159095 0.000000 13 H 2.524792 1.097306 0.000000 14 H 3.080356 1.097218 1.770953 0.000000 15 H 2.497419 1.096335 1.771915 1.772031 0.000000 16 C 3.520369 4.576610 5.174934 4.742456 5.238127 17 H 3.125798 4.364553 5.088216 4.649462 4.818528 18 H 4.066481 4.625982 5.302963 4.534399 5.326065 19 H 4.404793 5.638754 6.184321 5.829567 6.291406 20 O 4.198717 4.975918 5.097515 5.108292 5.936052 21 O 4.916177 5.218117 5.424120 5.067139 6.221872 16 17 18 19 20 16 C 0.000000 17 H 1.094811 0.000000 18 H 1.093698 1.777913 0.000000 19 H 1.095431 1.772541 1.777529 0.000000 20 O 2.449833 3.410484 2.745081 2.650170 0.000000 21 O 2.823577 3.861090 2.580012 3.091338 1.319684 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.631656 1.498694 -1.857171 2 6 0 -0.804951 1.663129 -0.788049 3 1 0 -0.075055 2.395619 -0.428996 4 1 0 -1.805320 2.090831 -0.661579 5 6 0 -0.674369 0.358390 -0.004769 6 6 0 0.639808 -0.391329 -0.278880 7 1 0 0.720670 -0.544992 -1.363989 8 1 0 0.555848 -1.386378 0.175011 9 6 0 1.917407 0.293805 0.231143 10 1 0 1.860871 0.430929 1.319015 11 1 0 2.010130 1.297361 -0.205520 12 6 0 3.175009 -0.517840 -0.106565 13 1 0 3.285603 -0.646122 -1.190720 14 1 0 3.133850 -1.517688 0.343431 15 1 0 4.078622 -0.020568 0.265125 16 6 0 -0.986057 0.538154 1.479552 17 1 0 -0.265972 1.225198 1.935687 18 1 0 -0.938850 -0.418931 2.006747 19 1 0 -1.988311 0.960160 1.611336 20 8 0 -1.775468 -0.473841 -0.607163 21 8 0 -1.917221 -1.654905 -0.035708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9036041 1.2046462 1.0722894 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 407.1823046585 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 407.1685907409 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.822745842 A.U. after 19 cycles NFock= 19 Conv=0.51D-08 -V/T= 2.0068 = 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36134 -19.31630 -10.36558 -10.29515 -10.29252 Alpha occ. eigenvalues -- -10.29096 -10.28726 -10.28191 -1.28231 -0.98677 Alpha occ. eigenvalues -- -0.90268 -0.85993 -0.80291 -0.79090 -0.70794 Alpha occ. eigenvalues -- -0.65556 -0.59843 -0.58703 -0.57661 -0.55848 Alpha occ. eigenvalues -- -0.53492 -0.50643 -0.50367 -0.49006 -0.47958 Alpha occ. eigenvalues -- -0.46561 -0.46096 -0.43889 -0.42968 -0.42135 Alpha occ. eigenvalues -- -0.41506 -0.35995 -0.35739 Alpha virt. eigenvalues -- 0.02777 0.03471 0.03699 0.04201 0.05171 Alpha virt. eigenvalues -- 0.05305 0.05772 0.05970 0.06905 0.07573 Alpha virt. eigenvalues -- 0.07960 0.08141 0.09454 0.09782 0.10935 Alpha virt. eigenvalues -- 0.11125 0.11570 0.11757 0.12068 0.12728 Alpha virt. eigenvalues -- 0.13238 0.13642 0.13946 0.14328 0.14754 Alpha virt. eigenvalues -- 0.15021 0.15126 0.15764 0.16011 0.16810 Alpha virt. eigenvalues -- 0.17313 0.17812 0.18133 0.18471 0.19577 Alpha virt. eigenvalues -- 0.20074 0.20521 0.20669 0.21599 0.21902 Alpha virt. eigenvalues -- 0.22424 0.23262 0.23644 0.23912 0.25069 Alpha virt. eigenvalues -- 0.25586 0.26001 0.26059 0.26634 0.27935 Alpha virt. eigenvalues -- 0.28462 0.28670 0.28872 0.29315 0.29429 Alpha virt. eigenvalues -- 0.29679 0.30183 0.31152 0.31586 0.31813 Alpha virt. eigenvalues -- 0.32629 0.33394 0.33748 0.34473 0.34558 Alpha virt. eigenvalues -- 0.34869 0.35380 0.35661 0.36015 0.36363 Alpha virt. eigenvalues -- 0.37102 0.37613 0.38020 0.38103 0.38597 Alpha virt. eigenvalues -- 0.38922 0.39543 0.40252 0.40507 0.41384 Alpha virt. eigenvalues -- 0.41756 0.42334 0.42412 0.42555 0.42757 Alpha virt. eigenvalues -- 0.43096 0.43592 0.43872 0.44077 0.44793 Alpha virt. eigenvalues -- 0.44988 0.46419 0.47178 0.47479 0.47993 Alpha virt. eigenvalues -- 0.48413 0.48652 0.49208 0.49845 0.50366 Alpha virt. eigenvalues -- 0.50861 0.51029 0.51811 0.52499 0.52751 Alpha virt. eigenvalues -- 0.53572 0.54221 0.54313 0.54489 0.55573 Alpha virt. eigenvalues -- 0.56056 0.56582 0.58132 0.58419 0.58734 Alpha virt. eigenvalues -- 0.59156 0.59860 0.60174 0.60414 0.61287 Alpha virt. eigenvalues -- 0.61686 0.62423 0.63271 0.63803 0.64277 Alpha virt. eigenvalues -- 0.65110 0.66546 0.66989 0.67788 0.68274 Alpha virt. eigenvalues -- 0.68874 0.69639 0.70388 0.70610 0.71360 Alpha virt. eigenvalues -- 0.72255 0.72598 0.73987 0.74193 0.74801 Alpha virt. eigenvalues -- 0.75800 0.77090 0.77597 0.77836 0.78492 Alpha virt. eigenvalues -- 0.78994 0.79439 0.80275 0.80585 0.80962 Alpha virt. eigenvalues -- 0.81728 0.81998 0.83208 0.83647 0.84090 Alpha virt. eigenvalues -- 0.84795 0.85183 0.85731 0.86273 0.87315 Alpha virt. eigenvalues -- 0.87717 0.87745 0.89003 0.89247 0.89766 Alpha virt. eigenvalues -- 0.90203 0.90502 0.91313 0.92144 0.92635 Alpha virt. eigenvalues -- 0.92894 0.93118 0.94008 0.94596 0.95420 Alpha virt. eigenvalues -- 0.95938 0.96332 0.96420 0.97952 0.98469 Alpha virt. eigenvalues -- 0.98951 1.00306 1.00706 1.01260 1.01735 Alpha virt. eigenvalues -- 1.02307 1.03451 1.03963 1.04628 1.06204 Alpha virt. eigenvalues -- 1.06515 1.06831 1.07552 1.08353 1.08518 Alpha virt. eigenvalues -- 1.09430 1.09859 1.10676 1.11373 1.12380 Alpha virt. eigenvalues -- 1.12737 1.13393 1.14311 1.14881 1.15763 Alpha virt. eigenvalues -- 1.16342 1.16952 1.17321 1.18229 1.19084 Alpha virt. eigenvalues -- 1.19693 1.20214 1.20758 1.21425 1.22349 Alpha virt. eigenvalues -- 1.22561 1.23582 1.24959 1.25966 1.26222 Alpha virt. eigenvalues -- 1.26245 1.28484 1.28635 1.29844 1.30698 Alpha virt. eigenvalues -- 1.30870 1.32190 1.32361 1.33545 1.33589 Alpha virt. eigenvalues -- 1.35201 1.36399 1.36896 1.37359 1.38776 Alpha virt. eigenvalues -- 1.39122 1.39441 1.40098 1.41028 1.41924 Alpha virt. eigenvalues -- 1.43075 1.43240 1.44220 1.44505 1.45113 Alpha virt. eigenvalues -- 1.46334 1.47769 1.48685 1.48843 1.50188 Alpha virt. eigenvalues -- 1.50935 1.51518 1.52613 1.53013 1.53751 Alpha virt. eigenvalues -- 1.54677 1.54800 1.55190 1.56857 1.57269 Alpha virt. eigenvalues -- 1.58294 1.58874 1.59580 1.60183 1.61018 Alpha virt. eigenvalues -- 1.61263 1.61890 1.62320 1.62899 1.63200 Alpha virt. eigenvalues -- 1.64088 1.64282 1.65183 1.65545 1.66319 Alpha virt. eigenvalues -- 1.66647 1.68285 1.68748 1.69500 1.70374 Alpha virt. eigenvalues -- 1.70596 1.71614 1.72457 1.73126 1.73365 Alpha virt. eigenvalues -- 1.74314 1.75656 1.76625 1.77369 1.77851 Alpha virt. eigenvalues -- 1.78524 1.79678 1.79930 1.80478 1.80872 Alpha virt. eigenvalues -- 1.81718 1.82695 1.83254 1.84178 1.85539 Alpha virt. eigenvalues -- 1.86355 1.87081 1.87958 1.89608 1.90483 Alpha virt. eigenvalues -- 1.91618 1.91842 1.93873 1.94266 1.94533 Alpha virt. eigenvalues -- 1.96228 1.97319 1.97766 1.99950 2.00251 Alpha virt. eigenvalues -- 2.00931 2.01778 2.02804 2.04002 2.05085 Alpha virt. eigenvalues -- 2.05339 2.06438 2.07677 2.07838 2.09489 Alpha virt. eigenvalues -- 2.09638 2.10736 2.12207 2.12668 2.13812 Alpha virt. eigenvalues -- 2.15179 2.16213 2.16544 2.17046 2.18722 Alpha virt. eigenvalues -- 2.18880 2.19919 2.20874 2.21672 2.22815 Alpha virt. eigenvalues -- 2.24681 2.25511 2.26185 2.28390 2.28749 Alpha virt. eigenvalues -- 2.30322 2.30725 2.31374 2.32509 2.33102 Alpha virt. eigenvalues -- 2.33660 2.34600 2.35877 2.37526 2.38121 Alpha virt. eigenvalues -- 2.39821 2.41484 2.44277 2.46109 2.46595 Alpha virt. eigenvalues -- 2.47246 2.47557 2.50485 2.54871 2.56583 Alpha virt. eigenvalues -- 2.57706 2.59303 2.61313 2.63494 2.64780 Alpha virt. eigenvalues -- 2.66634 2.67531 2.70358 2.72609 2.74869 Alpha virt. eigenvalues -- 2.76208 2.79993 2.80552 2.86477 2.91773 Alpha virt. eigenvalues -- 2.92729 2.99099 2.99355 3.01731 3.05224 Alpha virt. eigenvalues -- 3.07608 3.09973 3.14230 3.15521 3.20361 Alpha virt. eigenvalues -- 3.22652 3.23335 3.24093 3.25550 3.28860 Alpha virt. eigenvalues -- 3.29779 3.30736 3.30931 3.32060 3.33129 Alpha virt. eigenvalues -- 3.34654 3.36410 3.37963 3.38733 3.40149 Alpha virt. eigenvalues -- 3.41631 3.43661 3.44707 3.45333 3.46432 Alpha virt. eigenvalues -- 3.47738 3.48929 3.50035 3.50729 3.51614 Alpha virt. eigenvalues -- 3.52507 3.53173 3.53782 3.54745 3.56638 Alpha virt. eigenvalues -- 3.57743 3.58288 3.59161 3.60443 3.61153 Alpha virt. eigenvalues -- 3.63549 3.64251 3.64673 3.65737 3.66062 Alpha virt. eigenvalues -- 3.66264 3.68375 3.68851 3.68984 3.70216 Alpha virt. eigenvalues -- 3.72042 3.73372 3.73800 3.75672 3.76272 Alpha virt. eigenvalues -- 3.76871 3.77502 3.78539 3.80957 3.82868 Alpha virt. eigenvalues -- 3.83278 3.83679 3.84140 3.86464 3.86855 Alpha virt. eigenvalues -- 3.88281 3.89769 3.90255 3.91544 3.92599 Alpha virt. eigenvalues -- 3.94826 3.95298 3.96902 3.98074 3.99716 Alpha virt. eigenvalues -- 4.01044 4.01707 4.02725 4.04158 4.04715 Alpha virt. eigenvalues -- 4.06408 4.06762 4.07760 4.09126 4.10871 Alpha virt. eigenvalues -- 4.12536 4.12717 4.14244 4.15239 4.17622 Alpha virt. eigenvalues -- 4.18206 4.20122 4.22172 4.22729 4.24363 Alpha virt. eigenvalues -- 4.25466 4.27472 4.28542 4.29169 4.30509 Alpha virt. eigenvalues -- 4.35612 4.35949 4.38538 4.40144 4.41533 Alpha virt. eigenvalues -- 4.44225 4.45053 4.46712 4.48084 4.48326 Alpha virt. eigenvalues -- 4.49510 4.49958 4.52030 4.54061 4.54834 Alpha virt. eigenvalues -- 4.56044 4.57925 4.58924 4.59470 4.60328 Alpha virt. eigenvalues -- 4.61121 4.63393 4.64978 4.65589 4.66332 Alpha virt. eigenvalues -- 4.67553 4.69613 4.70592 4.71051 4.71649 Alpha virt. eigenvalues -- 4.75336 4.77366 4.77697 4.80295 4.81456 Alpha virt. eigenvalues -- 4.83622 4.84530 4.85465 4.86291 4.86711 Alpha virt. eigenvalues -- 4.90442 4.92006 4.93121 4.94575 4.96792 Alpha virt. eigenvalues -- 4.98891 4.99232 5.00288 5.01641 5.03579 Alpha virt. eigenvalues -- 5.04838 5.05464 5.07808 5.08815 5.12237 Alpha virt. eigenvalues -- 5.12609 5.13777 5.15053 5.16954 5.18787 Alpha virt. eigenvalues -- 5.19775 5.20855 5.23558 5.24608 5.24943 Alpha virt. eigenvalues -- 5.27885 5.29665 5.30696 5.31516 5.32445 Alpha virt. eigenvalues -- 5.33942 5.35333 5.37914 5.39698 5.41346 Alpha virt. eigenvalues -- 5.42228 5.45332 5.45562 5.48158 5.48998 Alpha virt. eigenvalues -- 5.50501 5.53174 5.54165 5.56988 5.58589 Alpha virt. eigenvalues -- 5.60266 5.63989 5.68300 5.70790 5.74621 Alpha virt. eigenvalues -- 5.75062 5.80081 5.81977 5.85153 5.86414 Alpha virt. eigenvalues -- 5.88502 5.90119 5.91161 5.92994 5.94371 Alpha virt. eigenvalues -- 5.96337 5.98929 6.02934 6.03427 6.04373 Alpha virt. eigenvalues -- 6.05737 6.07386 6.09284 6.24915 6.26365 Alpha virt. eigenvalues -- 6.29603 6.31564 6.34416 6.38005 6.49494 Alpha virt. eigenvalues -- 6.51777 6.55916 6.56515 6.57908 6.60942 Alpha virt. eigenvalues -- 6.63464 6.65142 6.66092 6.66687 6.70723 Alpha virt. eigenvalues -- 6.72785 6.78852 6.81619 6.84453 6.91003 Alpha virt. eigenvalues -- 6.98062 7.04607 7.15766 7.17660 7.23017 Alpha virt. eigenvalues -- 7.31948 7.39421 7.48540 7.80568 7.97117 Alpha virt. eigenvalues -- 8.36321 13.47072 15.30295 17.12329 17.24052 Alpha virt. eigenvalues -- 17.39631 17.81538 17.96557 19.52831 Beta occ. eigenvalues -- -19.35241 -19.29941 -10.36592 -10.29517 -10.29233 Beta occ. eigenvalues -- -10.29097 -10.28711 -10.28190 -1.25327 -0.96558 Beta occ. eigenvalues -- -0.89288 -0.84752 -0.80190 -0.79012 -0.70541 Beta occ. eigenvalues -- -0.64862 -0.59002 -0.57342 -0.56046 -0.55045 Beta occ. eigenvalues -- -0.50848 -0.50252 -0.49627 -0.48403 -0.46644 Beta occ. eigenvalues -- -0.46443 -0.46065 -0.43626 -0.42651 -0.41472 Beta occ. eigenvalues -- -0.40916 -0.34013 Beta virt. eigenvalues -- -0.02628 0.02777 0.03475 0.03705 0.04218 Beta virt. eigenvalues -- 0.05174 0.05309 0.05785 0.06002 0.06952 Beta virt. eigenvalues -- 0.07580 0.07974 0.08165 0.09504 0.09806 Beta virt. eigenvalues -- 0.10945 0.11148 0.11587 0.11763 0.12087 Beta virt. eigenvalues -- 0.12830 0.13375 0.13653 0.14023 0.14338 Beta virt. eigenvalues -- 0.14803 0.15028 0.15200 0.15792 0.16033 Beta virt. eigenvalues -- 0.17106 0.17347 0.17842 0.18152 0.18536 Beta virt. eigenvalues -- 0.19617 0.20176 0.20567 0.20727 0.21722 Beta virt. eigenvalues -- 0.21993 0.22924 0.23333 0.23898 0.24145 Beta virt. eigenvalues -- 0.25091 0.25595 0.26088 0.26306 0.26685 Beta virt. eigenvalues -- 0.27964 0.28526 0.28800 0.28995 0.29433 Beta virt. eigenvalues -- 0.29586 0.29797 0.30388 0.31171 0.31671 Beta virt. eigenvalues -- 0.31850 0.32650 0.33435 0.33798 0.34494 Beta virt. eigenvalues -- 0.34623 0.34875 0.35405 0.35660 0.36036 Beta virt. eigenvalues -- 0.36384 0.37105 0.37636 0.38056 0.38129 Beta virt. eigenvalues -- 0.38611 0.38951 0.39583 0.40267 0.40531 Beta virt. eigenvalues -- 0.41407 0.41800 0.42340 0.42419 0.42579 Beta virt. eigenvalues -- 0.42779 0.43128 0.43596 0.43932 0.44113 Beta virt. eigenvalues -- 0.44829 0.45052 0.46457 0.47177 0.47504 Beta virt. eigenvalues -- 0.48006 0.48452 0.48657 0.49224 0.49866 Beta virt. eigenvalues -- 0.50394 0.50875 0.51038 0.51819 0.52542 Beta virt. eigenvalues -- 0.52784 0.53584 0.54231 0.54346 0.54494 Beta virt. eigenvalues -- 0.55624 0.56076 0.56656 0.58189 0.58426 Beta virt. eigenvalues -- 0.58741 0.59168 0.59872 0.60254 0.60453 Beta virt. eigenvalues -- 0.61298 0.61713 0.62449 0.63326 0.63898 Beta virt. eigenvalues -- 0.64385 0.65177 0.66590 0.67029 0.67818 Beta virt. eigenvalues -- 0.68349 0.68926 0.69715 0.70419 0.70686 Beta virt. eigenvalues -- 0.71410 0.72285 0.72623 0.74005 0.74351 Beta virt. eigenvalues -- 0.74875 0.75929 0.77109 0.77678 0.77857 Beta virt. eigenvalues -- 0.78513 0.79079 0.79538 0.80331 0.80677 Beta virt. eigenvalues -- 0.81248 0.81829 0.82099 0.83331 0.83735 Beta virt. eigenvalues -- 0.84140 0.84823 0.85336 0.85775 0.86295 Beta virt. eigenvalues -- 0.87443 0.87750 0.87796 0.89072 0.89295 Beta virt. eigenvalues -- 0.89834 0.90255 0.90570 0.91382 0.92288 Beta virt. eigenvalues -- 0.92651 0.92961 0.93142 0.94183 0.94647 Beta virt. eigenvalues -- 0.95519 0.96129 0.96379 0.96509 0.97960 Beta virt. eigenvalues -- 0.98620 0.99075 1.00335 1.00745 1.01380 Beta virt. eigenvalues -- 1.01843 1.02366 1.03672 1.04050 1.04682 Beta virt. eigenvalues -- 1.06232 1.06543 1.06863 1.07592 1.08436 Beta virt. eigenvalues -- 1.08549 1.09470 1.09911 1.10733 1.11399 Beta virt. eigenvalues -- 1.12410 1.12808 1.13445 1.14357 1.14956 Beta virt. eigenvalues -- 1.15812 1.16392 1.16954 1.17353 1.18247 Beta virt. eigenvalues -- 1.19108 1.19726 1.20255 1.20775 1.21477 Beta virt. eigenvalues -- 1.22352 1.22712 1.23743 1.25014 1.25995 Beta virt. eigenvalues -- 1.26263 1.26299 1.28524 1.28664 1.29871 Beta virt. eigenvalues -- 1.30731 1.30949 1.32258 1.32409 1.33580 Beta virt. eigenvalues -- 1.33633 1.35249 1.36492 1.36931 1.37417 Beta virt. eigenvalues -- 1.38800 1.39154 1.39503 1.40169 1.41128 Beta virt. eigenvalues -- 1.42046 1.43177 1.43527 1.44291 1.44714 Beta virt. eigenvalues -- 1.45219 1.46459 1.47802 1.48738 1.49175 Beta virt. eigenvalues -- 1.50222 1.51006 1.51616 1.52705 1.53073 Beta virt. eigenvalues -- 1.53843 1.54714 1.54873 1.55251 1.56873 Beta virt. eigenvalues -- 1.57320 1.58345 1.58915 1.59608 1.60232 Beta virt. eigenvalues -- 1.61118 1.61329 1.61927 1.62384 1.63003 Beta virt. eigenvalues -- 1.63307 1.64108 1.64316 1.65257 1.65655 Beta virt. eigenvalues -- 1.66445 1.66686 1.68334 1.68791 1.69520 Beta virt. eigenvalues -- 1.70397 1.70651 1.71724 1.72575 1.73189 Beta virt. eigenvalues -- 1.73472 1.74397 1.75792 1.76666 1.77411 Beta virt. eigenvalues -- 1.77995 1.78564 1.79719 1.80010 1.80529 Beta virt. eigenvalues -- 1.80946 1.81765 1.82730 1.83316 1.84197 Beta virt. eigenvalues -- 1.85586 1.86488 1.87145 1.88150 1.89728 Beta virt. eigenvalues -- 1.90524 1.91685 1.91983 1.93968 1.94450 Beta virt. eigenvalues -- 1.94814 1.96347 1.97441 1.97953 2.00019 Beta virt. eigenvalues -- 2.00341 2.01023 2.01904 2.03027 2.04337 Beta virt. eigenvalues -- 2.05184 2.05655 2.06671 2.07817 2.07985 Beta virt. eigenvalues -- 2.09619 2.09906 2.10928 2.12273 2.12802 Beta virt. eigenvalues -- 2.14247 2.15312 2.16701 2.16797 2.17489 Beta virt. eigenvalues -- 2.18940 2.19048 2.20433 2.21294 2.21715 Beta virt. eigenvalues -- 2.23631 2.25374 2.25969 2.26423 2.28579 Beta virt. eigenvalues -- 2.29096 2.30564 2.31285 2.31643 2.32710 Beta virt. eigenvalues -- 2.33485 2.33813 2.34971 2.36076 2.37867 Beta virt. eigenvalues -- 2.38318 2.40009 2.41769 2.44493 2.46218 Beta virt. eigenvalues -- 2.46716 2.47499 2.47904 2.50797 2.55153 Beta virt. eigenvalues -- 2.56781 2.58106 2.59679 2.61735 2.63720 Beta virt. eigenvalues -- 2.65309 2.67105 2.67925 2.70686 2.72830 Beta virt. eigenvalues -- 2.75179 2.76314 2.80484 2.80964 2.86728 Beta virt. eigenvalues -- 2.92196 2.92983 2.99345 2.99795 3.02044 Beta virt. eigenvalues -- 3.05423 3.07963 3.10224 3.14645 3.15708 Beta virt. eigenvalues -- 3.20463 3.23065 3.23568 3.24488 3.25587 Beta virt. eigenvalues -- 3.29032 3.29866 3.30877 3.31927 3.32126 Beta virt. eigenvalues -- 3.33410 3.34818 3.36463 3.37999 3.38867 Beta virt. eigenvalues -- 3.40305 3.41711 3.43766 3.44794 3.45493 Beta virt. eigenvalues -- 3.46508 3.47898 3.48960 3.50095 3.50824 Beta virt. eigenvalues -- 3.51693 3.52625 3.53267 3.53851 3.54769 Beta virt. eigenvalues -- 3.56664 3.57831 3.58329 3.59253 3.60520 Beta virt. eigenvalues -- 3.61197 3.63610 3.64297 3.64854 3.65813 Beta virt. eigenvalues -- 3.66098 3.66303 3.68398 3.68884 3.69103 Beta virt. eigenvalues -- 3.70243 3.72086 3.73411 3.73824 3.75741 Beta virt. eigenvalues -- 3.76308 3.76915 3.77536 3.78574 3.81008 Beta virt. eigenvalues -- 3.82886 3.83333 3.83714 3.84174 3.86539 Beta virt. eigenvalues -- 3.86895 3.88320 3.89826 3.90298 3.91597 Beta virt. eigenvalues -- 3.92659 3.94895 3.95358 3.96979 3.98184 Beta virt. eigenvalues -- 3.99745 4.01108 4.01768 4.02766 4.04226 Beta virt. eigenvalues -- 4.04801 4.06473 4.06839 4.07827 4.09185 Beta virt. eigenvalues -- 4.10939 4.12634 4.12779 4.14361 4.15390 Beta virt. eigenvalues -- 4.17694 4.18366 4.20205 4.22262 4.22779 Beta virt. eigenvalues -- 4.24443 4.25553 4.27527 4.28594 4.29242 Beta virt. eigenvalues -- 4.30625 4.35823 4.36049 4.38701 4.40214 Beta virt. eigenvalues -- 4.41849 4.44289 4.45196 4.46937 4.48282 Beta virt. eigenvalues -- 4.48525 4.49599 4.50034 4.52091 4.54258 Beta virt. eigenvalues -- 4.54917 4.56809 4.58131 4.59213 4.60165 Beta virt. eigenvalues -- 4.60449 4.61174 4.63881 4.65223 4.65805 Beta virt. eigenvalues -- 4.66730 4.67829 4.70043 4.70803 4.71159 Beta virt. eigenvalues -- 4.72478 4.75630 4.77572 4.77753 4.80521 Beta virt. eigenvalues -- 4.81510 4.83749 4.84824 4.85608 4.86681 Beta virt. eigenvalues -- 4.87102 4.90597 4.92247 4.93231 4.94758 Beta virt. eigenvalues -- 4.96966 4.98965 4.99401 5.00311 5.01714 Beta virt. eigenvalues -- 5.03653 5.04908 5.05519 5.07981 5.08867 Beta virt. eigenvalues -- 5.12253 5.12708 5.13838 5.15183 5.16984 Beta virt. eigenvalues -- 5.18898 5.19822 5.20916 5.23618 5.24764 Beta virt. eigenvalues -- 5.25022 5.28005 5.29716 5.30716 5.31531 Beta virt. eigenvalues -- 5.32469 5.33970 5.35373 5.37946 5.39731 Beta virt. eigenvalues -- 5.41371 5.42267 5.45371 5.45593 5.48209 Beta virt. eigenvalues -- 5.49062 5.50614 5.53190 5.54204 5.57064 Beta virt. eigenvalues -- 5.58661 5.60307 5.64133 5.68338 5.70934 Beta virt. eigenvalues -- 5.75042 5.75431 5.80276 5.82060 5.85309 Beta virt. eigenvalues -- 5.86576 5.88598 5.90157 5.91373 5.93405 Beta virt. eigenvalues -- 5.94486 5.96582 5.98969 6.03107 6.03837 Beta virt. eigenvalues -- 6.04858 6.07447 6.07947 6.10156 6.26190 Beta virt. eigenvalues -- 6.27505 6.32244 6.34882 6.36243 6.38983 Beta virt. eigenvalues -- 6.49557 6.53527 6.56383 6.57866 6.59355 Beta virt. eigenvalues -- 6.61237 6.64456 6.66259 6.67422 6.68041 Beta virt. eigenvalues -- 6.71422 6.74539 6.79123 6.87138 6.89532 Beta virt. eigenvalues -- 6.92470 7.02748 7.06768 7.19184 7.19908 Beta virt. eigenvalues -- 7.24199 7.34892 7.41039 7.51711 7.81719 Beta virt. eigenvalues -- 7.98355 8.37325 13.49931 15.31669 17.12341 Beta virt. eigenvalues -- 17.24044 17.39658 17.81553 17.96577 19.52852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413425 0.482423 -0.026183 0.013700 -0.075263 -0.078828 2 C 0.482423 6.742136 0.336101 0.477170 -0.634492 -0.108203 3 H -0.026183 0.336101 0.376944 -0.010393 -0.013185 0.029068 4 H 0.013700 0.477170 -0.010393 0.390796 -0.093872 0.001140 5 C -0.075263 -0.634492 -0.013185 -0.093872 6.982851 -0.464361 6 C -0.078828 -0.108203 0.029068 0.001140 -0.464361 6.246814 7 H -0.024871 -0.058981 0.007709 -0.006020 -0.155053 0.483634 8 H -0.004235 -0.002381 0.007877 -0.000499 -0.100844 0.436861 9 C 0.004897 -0.025508 -0.009734 0.002726 0.138300 -0.031173 10 H 0.000868 0.000894 -0.001063 0.000084 -0.001481 -0.017024 11 H 0.000257 0.002519 -0.002044 0.000620 -0.045073 0.030901 12 C 0.001144 0.002119 -0.002148 0.000379 -0.015825 0.009094 13 H 0.000559 0.002634 -0.000264 0.000021 -0.007624 -0.005367 14 H 0.000428 0.000832 -0.000718 0.000138 0.010675 -0.023084 15 H 0.000008 0.000977 -0.000032 -0.000014 -0.004971 0.000535 16 C 0.027741 0.046927 -0.026610 -0.028469 -0.612073 -0.139176 17 H -0.001006 -0.021952 0.001809 -0.002147 0.069867 -0.006143 18 H 0.003668 0.023056 -0.003060 -0.000599 -0.115076 -0.051631 19 H -0.002534 -0.016490 0.000786 -0.008002 -0.134640 0.012612 20 O 0.025734 0.025067 -0.008378 0.032892 -0.451264 0.142883 21 O -0.004894 0.006825 0.000194 -0.003598 -0.130759 0.048168 7 8 9 10 11 12 1 H -0.024871 -0.004235 0.004897 0.000868 0.000257 0.001144 2 C -0.058981 -0.002381 -0.025508 0.000894 0.002519 0.002119 3 H 0.007709 0.007877 -0.009734 -0.001063 -0.002044 -0.002148 4 H -0.006020 -0.000499 0.002726 0.000084 0.000620 0.000379 5 C -0.155053 -0.100844 0.138300 -0.001481 -0.045073 -0.015825 6 C 0.483634 0.436861 -0.031173 -0.017024 0.030901 0.009094 7 H 0.487067 0.031028 -0.030965 0.001396 0.000178 -0.008534 8 H 0.031028 0.503633 -0.014740 -0.003653 0.005415 -0.008964 9 C -0.030965 -0.014740 5.642523 0.442383 0.419492 -0.086839 10 H 0.001396 -0.003653 0.442383 0.373068 0.003149 -0.023469 11 H 0.000178 0.005415 0.419492 0.003149 0.373810 -0.029554 12 C -0.008534 -0.008964 -0.086839 -0.023469 -0.029554 5.968573 13 H -0.006367 -0.009757 0.000583 -0.002943 0.000235 0.392859 14 H -0.010513 -0.012015 0.006490 -0.000269 -0.002229 0.396437 15 H 0.000370 -0.000926 -0.039043 -0.002665 -0.000351 0.437183 16 C 0.002122 -0.070410 -0.010380 0.001778 0.005676 0.002512 17 H 0.004065 0.006293 -0.001810 -0.006664 0.000968 -0.001704 18 H -0.002508 -0.025480 0.005953 0.001353 -0.000679 0.001234 19 H 0.001814 -0.003316 0.002551 0.001042 0.000303 0.000296 20 O 0.005805 0.025518 -0.008491 0.000551 0.005555 -0.000913 21 O -0.000149 -0.032142 -0.009212 0.000254 -0.000300 0.002330 13 14 15 16 17 18 1 H 0.000559 0.000428 0.000008 0.027741 -0.001006 0.003668 2 C 0.002634 0.000832 0.000977 0.046927 -0.021952 0.023056 3 H -0.000264 -0.000718 -0.000032 -0.026610 0.001809 -0.003060 4 H 0.000021 0.000138 -0.000014 -0.028469 -0.002147 -0.000599 5 C -0.007624 0.010675 -0.004971 -0.612073 0.069867 -0.115076 6 C -0.005367 -0.023084 0.000535 -0.139176 -0.006143 -0.051631 7 H -0.006367 -0.010513 0.000370 0.002122 0.004065 -0.002508 8 H -0.009757 -0.012015 -0.000926 -0.070410 0.006293 -0.025480 9 C 0.000583 0.006490 -0.039043 -0.010380 -0.001810 0.005953 10 H -0.002943 -0.000269 -0.002665 0.001778 -0.006664 0.001353 11 H 0.000235 -0.002229 -0.000351 0.005676 0.000968 -0.000679 12 C 0.392859 0.396437 0.437183 0.002512 -0.001704 0.001234 13 H 0.352016 0.011892 0.001122 0.002018 -0.000365 0.000298 14 H 0.011892 0.354736 -0.003629 0.002844 -0.000191 0.000676 15 H 0.001122 -0.003629 0.357243 0.000695 -0.000318 0.000056 16 C 0.002018 0.002844 0.000695 6.724632 0.308945 0.474599 17 H -0.000365 -0.000191 -0.000318 0.308945 0.366846 -0.017857 18 H 0.000298 0.000676 0.000056 0.474599 -0.017857 0.376961 19 H 0.000057 -0.000009 0.000092 0.515653 -0.011151 0.006182 20 O -0.000092 -0.000294 -0.000097 0.073650 -0.007410 0.013768 21 O 0.000756 0.000532 0.000257 0.034675 -0.003393 0.013335 19 20 21 1 H -0.002534 0.025734 -0.004894 2 C -0.016490 0.025067 0.006825 3 H 0.000786 -0.008378 0.000194 4 H -0.008002 0.032892 -0.003598 5 C -0.134640 -0.451264 -0.130759 6 C 0.012612 0.142883 0.048168 7 H 0.001814 0.005805 -0.000149 8 H -0.003316 0.025518 -0.032142 9 C 0.002551 -0.008491 -0.009212 10 H 0.001042 0.000551 0.000254 11 H 0.000303 0.005555 -0.000300 12 C 0.000296 -0.000913 0.002330 13 H 0.000057 -0.000092 0.000756 14 H -0.000009 -0.000294 0.000532 15 H 0.000092 -0.000097 0.000257 16 C 0.515653 0.073650 0.034675 17 H -0.011151 -0.007410 -0.003393 18 H 0.006182 0.013768 0.013335 19 H 0.418378 0.006736 0.004335 20 O 0.006736 8.694868 -0.247637 21 O 0.004335 -0.247637 8.724367 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001476 -0.002456 0.003848 -0.004763 0.002463 -0.004604 2 C -0.002456 0.008937 -0.002062 0.004434 0.002980 -0.000235 3 H 0.003848 -0.002062 -0.004545 0.001566 0.002703 -0.005827 4 H -0.004763 0.004434 0.001566 0.002705 -0.007056 0.004766 5 C 0.002463 0.002980 0.002703 -0.007056 -0.096728 0.034862 6 C -0.004604 -0.000235 -0.005827 0.004766 0.034862 0.047485 7 H 0.003481 -0.003713 -0.000572 -0.000748 0.005146 -0.030105 8 H 0.001820 -0.002500 -0.000554 -0.000376 0.004032 -0.062155 9 C -0.000474 -0.001790 0.001489 -0.000782 -0.011104 0.013565 10 H 0.000012 0.000255 0.000309 -0.000076 -0.000148 0.004849 11 H -0.000061 -0.000920 0.000257 -0.000201 0.001099 -0.004051 12 C -0.000412 0.000489 0.000116 0.000103 -0.001734 0.007596 13 H -0.000057 -0.000107 -0.000038 0.000003 0.000101 0.000172 14 H -0.000047 0.000207 0.000058 0.000008 0.000029 0.001393 15 H 0.000000 -0.000060 -0.000024 -0.000002 -0.000527 0.000674 16 C -0.000638 -0.002260 0.002949 -0.000945 0.025819 0.020500 17 H 0.000948 -0.003504 -0.001191 -0.001197 0.002010 -0.013972 18 H -0.000215 0.001813 0.000368 0.000345 0.002998 0.008615 19 H -0.000658 0.003126 0.000421 0.001222 -0.006641 0.005777 20 O 0.000253 0.006062 0.000923 0.001775 0.004033 -0.034415 21 O -0.000241 -0.000404 -0.000044 -0.000162 0.034035 0.012268 7 8 9 10 11 12 1 H 0.003481 0.001820 -0.000474 0.000012 -0.000061 -0.000412 2 C -0.003713 -0.002500 -0.001790 0.000255 -0.000920 0.000489 3 H -0.000572 -0.000554 0.001489 0.000309 0.000257 0.000116 4 H -0.000748 -0.000376 -0.000782 -0.000076 -0.000201 0.000103 5 C 0.005146 0.004032 -0.011104 -0.000148 0.001099 -0.001734 6 C -0.030105 -0.062155 0.013565 0.004849 -0.004051 0.007596 7 H 0.010803 0.014207 0.001839 0.000337 0.000432 -0.001685 8 H 0.014207 0.042758 0.005239 -0.000567 0.000745 -0.004292 9 C 0.001839 0.005239 -0.001766 -0.002409 0.002056 -0.000641 10 H 0.000337 -0.000567 -0.002409 -0.001125 0.000313 -0.000004 11 H 0.000432 0.000745 0.002056 0.000313 0.001069 -0.000312 12 C -0.001685 -0.004292 -0.000641 -0.000004 -0.000312 0.002083 13 H -0.002354 -0.003420 0.001166 0.000032 0.000267 -0.000221 14 H 0.000044 0.000007 -0.000943 0.000118 -0.000206 -0.000002 15 H -0.000339 -0.000845 -0.000020 -0.000198 0.000455 -0.000549 16 C 0.002257 0.006492 -0.007484 -0.002236 -0.000406 -0.000394 17 H 0.000866 0.003614 0.004433 0.000436 0.000093 -0.000397 18 H -0.000788 -0.002598 -0.003320 -0.000535 -0.000054 0.000198 19 H -0.000494 -0.001610 -0.001821 -0.000113 -0.000051 0.000158 20 O 0.011398 0.011534 0.001818 0.000005 0.000126 -0.000717 21 O -0.010323 -0.016534 -0.000213 0.000263 -0.000073 0.000906 13 14 15 16 17 18 1 H -0.000057 -0.000047 0.000000 -0.000638 0.000948 -0.000215 2 C -0.000107 0.000207 -0.000060 -0.002260 -0.003504 0.001813 3 H -0.000038 0.000058 -0.000024 0.002949 -0.001191 0.000368 4 H 0.000003 0.000008 -0.000002 -0.000945 -0.001197 0.000345 5 C 0.000101 0.000029 -0.000527 0.025819 0.002010 0.002998 6 C 0.000172 0.001393 0.000674 0.020500 -0.013972 0.008615 7 H -0.002354 0.000044 -0.000339 0.002257 0.000866 -0.000788 8 H -0.003420 0.000007 -0.000845 0.006492 0.003614 -0.002598 9 C 0.001166 -0.000943 -0.000020 -0.007484 0.004433 -0.003320 10 H 0.000032 0.000118 -0.000198 -0.002236 0.000436 -0.000535 11 H 0.000267 -0.000206 0.000455 -0.000406 0.000093 -0.000054 12 C -0.000221 -0.000002 -0.000549 -0.000394 -0.000397 0.000198 13 H 0.003784 -0.000320 0.000953 -0.000134 -0.000078 0.000053 14 H -0.000320 0.000165 -0.000671 -0.000011 -0.000080 0.000143 15 H 0.000953 -0.000671 0.001285 -0.000033 -0.000047 0.000012 16 C -0.000134 -0.000011 -0.000033 -0.024011 0.010092 -0.008209 17 H -0.000078 -0.000080 -0.000047 0.010092 0.006623 -0.001138 18 H 0.000053 0.000143 0.000012 -0.008209 -0.001138 0.000015 19 H 0.000022 0.000024 0.000017 -0.005019 -0.007827 0.002830 20 O -0.000295 -0.000083 -0.000045 -0.011666 -0.002961 0.003062 21 O 0.000274 0.000103 0.000034 -0.006197 0.003221 -0.007466 19 20 21 1 H -0.000658 0.000253 -0.000241 2 C 0.003126 0.006062 -0.000404 3 H 0.000421 0.000923 -0.000044 4 H 0.001222 0.001775 -0.000162 5 C -0.006641 0.004033 0.034035 6 C 0.005777 -0.034415 0.012268 7 H -0.000494 0.011398 -0.010323 8 H -0.001610 0.011534 -0.016534 9 C -0.001821 0.001818 -0.000213 10 H -0.000113 0.000005 0.000263 11 H -0.000051 0.000126 -0.000073 12 C 0.000158 -0.000717 0.000906 13 H 0.000022 -0.000295 0.000274 14 H 0.000024 -0.000083 0.000103 15 H 0.000017 -0.000045 0.000034 16 C -0.005019 -0.011666 -0.006197 17 H -0.007827 -0.002961 0.003221 18 H 0.002830 0.003062 -0.007466 19 H 0.009304 0.006231 -0.007022 20 O 0.006231 0.459580 -0.165104 21 O -0.007022 -0.165104 0.870777 Mulliken charges and spin densities: 1 2 1 H 0.242959 -0.000326 2 C -1.281673 0.008294 3 H 0.343323 0.000149 4 H 0.233947 0.000618 5 C 1.854163 -0.001631 6 C -0.516718 0.007157 7 H 0.278774 -0.000312 8 H 0.272739 -0.005002 9 C -0.398005 -0.001162 10 H 0.232412 -0.000482 11 H 0.231153 0.000576 12 C -1.036210 0.000287 13 H 0.267729 -0.000199 14 H 0.267270 -0.000063 15 H 0.253507 0.000068 16 C -1.337350 -0.001533 17 H 0.323318 -0.000056 18 H 0.295752 -0.003872 19 H 0.205306 -0.002124 20 O -0.328450 0.291513 21 O -0.403945 0.708098 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.461444 0.008735 5 C 1.854163 -0.001631 6 C 0.034795 0.001843 9 C 0.065560 -0.001067 12 C -0.247704 0.000094 16 C -0.512974 -0.007585 20 O -0.328450 0.291513 21 O -0.403945 0.708098 Electronic spatial extent (au): = 1239.2504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0973 Y= 2.2751 Z= 0.5690 Tot= 3.1462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7754 YY= -52.6141 ZZ= -50.0772 XY= -4.3002 XZ= -1.4375 YZ= -0.5674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2865 YY= -0.1252 ZZ= 2.4117 XY= -4.3002 XZ= -1.4375 YZ= -0.5674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1275 YYY= -1.8029 ZZZ= -3.2074 XYY= 0.6248 XXY= 8.0804 XXZ= 3.6821 XZZ= -3.7854 YZZ= -2.1775 YYZ= 0.0866 XYZ= 1.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1041.0162 YYYY= -367.2126 ZZZZ= -240.9065 XXXY= -0.8082 XXXZ= -0.9412 YYYX= 4.0721 YYYZ= -1.4777 ZZZX= 2.0451 ZZZY= 0.1950 XXYY= -241.3997 XXZZ= -212.3534 YYZZ= -101.1098 XXYZ= -1.3855 YYXZ= 1.8061 ZZXY= 4.4252 N-N= 4.071685907409D+02 E-N=-1.716173514643D+03 KE= 3.841916450119D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.38901 -0.13881 -0.12976 2 C(13) -0.00100 -1.12252 -0.40054 -0.37443 3 H(1) -0.00048 -2.15900 -0.77039 -0.72017 4 H(1) -0.00010 -0.42689 -0.15232 -0.14239 5 C(13) -0.00894 -10.05300 -3.58716 -3.35332 6 C(13) 0.00240 2.70098 0.96378 0.90095 7 H(1) -0.00020 -0.91063 -0.32494 -0.30375 8 H(1) -0.00013 -0.58795 -0.20980 -0.19612 9 C(13) -0.00069 -0.77414 -0.27623 -0.25823 10 H(1) 0.00002 0.08593 0.03066 0.02866 11 H(1) 0.00015 0.69264 0.24715 0.23104 12 C(13) 0.00065 0.73254 0.26139 0.24435 13 H(1) -0.00001 -0.02872 -0.01025 -0.00958 14 H(1) -0.00001 -0.04103 -0.01464 -0.01369 15 H(1) 0.00006 0.28691 0.10238 0.09570 16 C(13) 0.00211 2.37258 0.84660 0.79141 17 H(1) -0.00044 -1.96109 -0.69976 -0.65415 18 H(1) -0.00009 -0.41284 -0.14731 -0.13771 19 H(1) -0.00024 -1.05235 -0.37550 -0.35102 20 O(17) 0.03988 -24.17456 -8.62609 -8.06377 21 O(17) 0.03881 -23.52680 -8.39495 -7.84769 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002367 0.004071 -0.001704 2 Atom -0.002166 0.006651 -0.004485 3 Atom -0.000856 0.003179 -0.002322 4 Atom -0.004557 0.008967 -0.004410 5 Atom 0.002471 0.003077 -0.005548 6 Atom 0.015270 -0.000727 -0.014543 7 Atom 0.007896 -0.004927 -0.002969 8 Atom 0.014879 -0.006826 -0.008053 9 Atom 0.003205 -0.001392 -0.001813 10 Atom 0.001917 -0.000964 -0.000954 11 Atom 0.001637 -0.000109 -0.001528 12 Atom 0.002787 -0.001309 -0.001478 13 Atom 0.001863 -0.000997 -0.000866 14 Atom 0.002172 -0.001029 -0.001143 15 Atom 0.001223 -0.000566 -0.000658 16 Atom -0.010603 -0.004825 0.015428 17 Atom -0.001110 0.000747 0.000364 18 Atom -0.004427 -0.003024 0.007450 19 Atom -0.005379 0.003022 0.002357 20 Atom 0.254265 -0.457004 0.202739 21 Atom 0.438980 -0.823941 0.384961 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003954 -0.002362 -0.004716 2 Atom 0.005338 -0.001541 -0.001281 3 Atom 0.002828 -0.000189 -0.000034 4 Atom 0.000437 -0.000154 -0.001323 5 Atom 0.008596 0.002801 0.003303 6 Atom -0.008102 0.003525 -0.002401 7 Atom 0.002438 -0.005497 -0.000696 8 Atom 0.001292 0.004049 -0.001080 9 Atom 0.001391 0.000945 0.000016 10 Atom 0.001558 0.001571 0.000718 11 Atom 0.002105 0.000086 0.000082 12 Atom 0.000073 -0.000095 0.000061 13 Atom 0.000295 -0.000567 -0.000041 14 Atom -0.000207 0.000427 -0.000074 15 Atom 0.000408 0.000197 0.000060 16 Atom 0.004872 0.003943 0.005261 17 Atom 0.003100 0.002522 0.003292 18 Atom 0.003412 0.007377 0.006145 19 Atom -0.000470 -0.000521 0.008034 20 Atom -0.602437 -1.016554 0.659149 21 Atom -1.167143 -1.903607 1.162204 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0044 -2.370 -0.846 -0.790 0.5759 0.1749 0.7986 1 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 0.7207 -0.5698 -0.3949 Bcc 0.0086 4.610 1.645 1.538 0.3859 0.8029 -0.4542 Baa -0.0055 -0.744 -0.265 -0.248 0.6691 -0.2183 0.7104 2 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 -0.6064 0.3922 0.6917 Bcc 0.0094 1.262 0.450 0.421 0.4296 0.8936 -0.1301 Baa -0.0025 -1.319 -0.470 -0.440 0.6221 -0.3070 0.7202 3 H(1) Bbb -0.0022 -1.156 -0.412 -0.385 -0.6349 0.3404 0.6935 Bcc 0.0046 2.474 0.883 0.825 0.4581 0.8887 -0.0169 Baa -0.0047 -2.490 -0.889 -0.831 0.7568 0.0390 0.6525 4 H(1) Bbb -0.0044 -2.371 -0.846 -0.791 -0.6528 0.0954 0.7515 Bcc 0.0091 4.861 1.735 1.622 0.0329 0.9947 -0.0977 Baa -0.0067 -0.896 -0.320 -0.299 0.0653 -0.3713 0.9262 5 C(13) Bbb -0.0057 -0.770 -0.275 -0.257 0.7370 -0.6078 -0.2956 Bcc 0.0124 1.666 0.594 0.556 0.6727 0.7020 0.2340 Baa -0.0151 -2.030 -0.724 -0.677 -0.0833 0.1181 0.9895 6 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 0.3974 0.9145 -0.0757 Bcc 0.0192 2.573 0.918 0.858 0.9139 -0.3869 0.1231 Baa -0.0056 -2.986 -1.065 -0.996 -0.3645 0.7385 -0.5672 7 H(1) Bbb -0.0050 -2.670 -0.953 -0.891 0.1880 0.6550 0.7319 Bcc 0.0106 5.656 2.018 1.887 0.9120 0.1601 -0.3776 Baa -0.0094 -5.015 -1.789 -1.673 -0.1701 0.4527 0.8753 8 H(1) Bbb -0.0062 -3.323 -1.186 -1.108 0.0326 0.8903 -0.4542 Bcc 0.0156 8.337 2.975 2.781 0.9849 0.0487 0.1662 Baa -0.0021 -0.285 -0.102 -0.095 -0.2773 0.5085 0.8152 9 C(13) Bbb -0.0016 -0.217 -0.078 -0.073 -0.1280 0.8213 -0.5559 Bcc 0.0037 0.502 0.179 0.168 0.9522 0.2585 0.1627 Baa -0.0017 -0.895 -0.319 -0.298 -0.0092 -0.6994 0.7146 10 H(1) Bbb -0.0016 -0.866 -0.309 -0.289 -0.5299 0.6095 0.5897 Bcc 0.0033 1.761 0.628 0.587 0.8480 0.3732 0.3762 Baa -0.0015 -0.824 -0.294 -0.275 0.2948 -0.4795 0.8265 11 H(1) Bbb -0.0015 -0.801 -0.286 -0.267 -0.4713 0.6795 0.5623 Bcc 0.0030 1.625 0.580 0.542 0.8312 0.5553 0.0257 Baa -0.0015 -0.201 -0.072 -0.067 0.0263 -0.3115 0.9499 12 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 -0.0096 0.9501 0.3119 Bcc 0.0028 0.374 0.134 0.125 0.9996 0.0174 -0.0220 Baa -0.0010 -0.551 -0.196 -0.184 -0.1538 0.9434 -0.2938 13 H(1) Bbb -0.0010 -0.519 -0.185 -0.173 0.1542 0.3166 0.9359 Bcc 0.0020 1.070 0.382 0.357 0.9760 0.0986 -0.1942 Baa -0.0012 -0.646 -0.231 -0.215 -0.1040 0.2717 0.9568 14 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 0.0971 0.9601 -0.2621 Bcc 0.0022 1.195 0.427 0.399 0.9898 -0.0656 0.1262 Baa -0.0007 -0.367 -0.131 -0.122 0.0076 -0.4642 0.8857 15 H(1) Bbb -0.0006 -0.344 -0.123 -0.115 -0.2354 0.8600 0.4527 Bcc 0.0013 0.711 0.254 0.237 0.9719 0.2120 0.1027 Baa -0.0134 -1.799 -0.642 -0.600 0.8776 -0.4782 -0.0328 16 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.4452 0.8386 -0.3141 Bcc 0.0176 2.364 0.843 0.788 0.1777 0.2610 0.9488 Baa -0.0034 -1.825 -0.651 -0.609 0.8202 -0.5699 -0.0509 17 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 -0.3021 -0.5070 0.8073 Bcc 0.0061 3.238 1.155 1.080 0.4858 0.6467 0.5880 Baa -0.0080 -4.286 -1.529 -1.430 0.9141 -0.1723 -0.3671 18 H(1) Bbb -0.0059 -3.127 -1.116 -1.043 0.0023 0.9074 -0.4202 Bcc 0.0139 7.413 2.645 2.473 0.4056 0.3832 0.8299 Baa -0.0054 -2.902 -1.035 -0.968 0.8643 -0.3203 0.3879 19 H(1) Bbb -0.0053 -2.840 -1.013 -0.947 0.5012 0.6147 -0.6091 Bcc 0.0108 5.742 2.049 1.915 -0.0433 0.7208 0.6918 Baa -0.8669 62.729 22.383 20.924 -0.1221 0.7890 -0.6022 20 O(17) Bbb -0.7601 54.997 19.624 18.345 0.7480 0.4719 0.4667 Bcc 1.6270 -117.725 -42.007 -39.269 0.6524 -0.3935 -0.6478 Baa -1.5309 110.776 39.527 36.951 0.1424 0.9027 -0.4061 21 O(17) Bbb -1.4904 107.843 38.481 35.972 0.7429 0.1736 0.6465 Bcc 3.0213 -218.618 -78.008 -72.923 0.6541 -0.3937 -0.6459 --------------------------------------------------------------------------------- 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 -0.000325516 -0.000072794 0.003933627 2 6 0.000545345 -0.000636192 0.000528598 3 1 -0.002150250 -0.002992621 -0.000691499 4 1 0.003432030 -0.001958633 0.000094399 5 6 -0.003721405 -0.003355807 -0.001795760 6 6 -0.000042137 0.000822308 0.000324742 7 1 -0.000337742 0.000796141 0.003606963 8 1 0.000159424 0.003335258 -0.001093631 9 6 -0.000566591 -0.000255791 -0.000173873 10 1 -0.000176220 -0.000739970 -0.003921658 11 1 -0.000729249 -0.003662701 0.001289009 12 6 -0.000568294 0.000258173 0.000105515 13 1 -0.000915996 0.000673153 0.003950488 14 1 -0.000382699 0.003799921 -0.001556069 15 1 -0.003735718 -0.001689332 -0.001331369 16 6 0.000457331 -0.000023477 -0.001026713 17 1 -0.001957460 -0.002211895 -0.002152239 18 1 0.000192697 0.002898034 -0.002341719 19 1 0.003468292 -0.001401214 -0.001124735 20 8 0.003849710 -0.013004761 0.011651250 21 8 0.003504448 0.019422201 -0.008275325 ------------------------------------------------------------------- Cartesian Forces: Max 0.019422201 RMS 0.003999639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021341338 RMS 0.003166186 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00279 0.00290 0.00311 0.00404 Eigenvalues --- 0.00405 0.03199 0.03531 0.03542 0.04711 Eigenvalues --- 0.04792 0.05450 0.05457 0.05569 0.05592 Eigenvalues --- 0.05658 0.05691 0.06206 0.07159 0.08181 Eigenvalues --- 0.08788 0.12096 0.12534 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16439 0.16944 0.21885 Eigenvalues --- 0.21983 0.25000 0.28731 0.28803 0.29021 Eigenvalues --- 0.29666 0.29673 0.31760 0.33802 0.33864 Eigenvalues --- 0.33911 0.33982 0.33992 0.34027 0.34091 Eigenvalues --- 0.34186 0.34192 0.34208 0.34263 0.34283 Eigenvalues --- 0.34389 0.62010 RFO step: Lambda=-2.75347527D-03 EMin= 2.68301185D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02868735 RMS(Int)= 0.00008420 Iteration 2 RMS(Cart)= 0.00011643 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07017 -0.00388 0.00000 -0.01126 -0.01126 2.05891 R2 2.06855 -0.00366 0.00000 -0.01060 -0.01060 2.05794 R3 2.06980 -0.00389 0.00000 -0.01128 -0.01128 2.05852 R4 2.88635 -0.00695 0.00000 -0.02320 -0.02320 2.86315 R5 2.90568 -0.00808 0.00000 -0.02785 -0.02785 2.87783 R6 2.88620 -0.00699 0.00000 -0.02333 -0.02333 2.86287 R7 2.84585 -0.01027 0.00000 -0.03207 -0.03207 2.81378 R8 2.07665 -0.00370 0.00000 -0.01085 -0.01085 2.06580 R9 2.07284 -0.00349 0.00000 -0.01018 -0.01018 2.06266 R10 2.90415 -0.00714 0.00000 -0.02456 -0.02456 2.87959 R11 2.07480 -0.00397 0.00000 -0.01161 -0.01161 2.06319 R12 2.07560 -0.00392 0.00000 -0.01148 -0.01148 2.06412 R13 2.89959 -0.00646 0.00000 -0.02205 -0.02205 2.87754 R14 2.07361 -0.00407 0.00000 -0.01189 -0.01189 2.06171 R15 2.07344 -0.00409 0.00000 -0.01193 -0.01193 2.06151 R16 2.07177 -0.00430 0.00000 -0.01250 -0.01250 2.05927 R17 2.06889 -0.00357 0.00000 -0.01034 -0.01034 2.05855 R18 2.06679 -0.00366 0.00000 -0.01055 -0.01055 2.05624 R19 2.07006 -0.00385 0.00000 -0.01116 -0.01116 2.05890 R20 2.49384 -0.02134 0.00000 -0.03426 -0.03426 2.45958 A1 1.89134 0.00072 0.00000 0.00365 0.00364 1.89498 A2 1.89208 0.00082 0.00000 0.00627 0.00627 1.89834 A3 1.93771 -0.00066 0.00000 -0.00381 -0.00382 1.93389 A4 1.88581 0.00073 0.00000 0.00400 0.00398 1.88980 A5 1.92453 -0.00090 0.00000 -0.00616 -0.00618 1.91835 A6 1.93097 -0.00062 0.00000 -0.00340 -0.00341 1.92756 A7 1.98030 -0.00030 0.00000 -0.00505 -0.00509 1.97521 A8 1.96102 0.00017 0.00000 -0.00161 -0.00167 1.95935 A9 1.77667 0.00035 0.00000 0.00784 0.00784 1.78452 A10 1.98784 -0.00037 0.00000 -0.00643 -0.00646 1.98138 A11 1.85892 0.00017 0.00000 0.00369 0.00371 1.86263 A12 1.88029 0.00010 0.00000 0.00436 0.00437 1.88466 A13 1.88294 0.00092 0.00000 0.00264 0.00263 1.88557 A14 1.87876 0.00089 0.00000 0.00226 0.00225 1.88102 A15 2.01971 -0.00323 0.00000 -0.01658 -0.01660 2.00312 A16 1.86229 -0.00029 0.00000 0.00606 0.00603 1.86832 A17 1.90590 0.00094 0.00000 0.00364 0.00362 1.90952 A18 1.90787 0.00095 0.00000 0.00363 0.00360 1.91147 A19 1.91952 0.00006 0.00000 -0.00179 -0.00178 1.91774 A20 1.92365 0.00003 0.00000 -0.00217 -0.00216 1.92149 A21 1.95250 -0.00107 0.00000 -0.00586 -0.00586 1.94663 A22 1.85892 -0.00002 0.00000 0.00354 0.00353 1.86244 A23 1.90323 0.00051 0.00000 0.00341 0.00339 1.90662 A24 1.90352 0.00053 0.00000 0.00343 0.00341 1.90693 A25 1.94110 -0.00059 0.00000 -0.00392 -0.00393 1.93717 A26 1.94015 -0.00060 0.00000 -0.00392 -0.00393 1.93622 A27 1.94012 -0.00021 0.00000 -0.00072 -0.00072 1.93940 A28 1.87807 0.00051 0.00000 0.00208 0.00207 1.88014 A29 1.88065 0.00048 0.00000 0.00345 0.00345 1.88411 A30 1.88094 0.00049 0.00000 0.00355 0.00355 1.88449 A31 1.92255 -0.00085 0.00000 -0.00569 -0.00570 1.91684 A32 1.93548 -0.00071 0.00000 -0.00433 -0.00434 1.93114 A33 1.92728 -0.00059 0.00000 -0.00315 -0.00316 1.92412 A34 1.89646 0.00070 0.00000 0.00342 0.00341 1.89987 A35 1.88588 0.00073 0.00000 0.00447 0.00446 1.89035 A36 1.89507 0.00079 0.00000 0.00576 0.00575 1.90083 A37 1.98221 -0.00395 0.00000 -0.01562 -0.01562 1.96659 D1 0.91048 0.00021 0.00000 0.00626 0.00626 0.91674 D2 -3.08641 -0.00044 0.00000 -0.00907 -0.00907 -3.09547 D3 -1.07958 -0.00006 0.00000 -0.00037 -0.00036 -1.07994 D4 -1.18593 0.00033 0.00000 0.00822 0.00822 -1.17771 D5 1.10037 -0.00032 0.00000 -0.00711 -0.00712 1.09326 D6 3.10720 0.00006 0.00000 0.00159 0.00159 3.10879 D7 3.01208 0.00040 0.00000 0.00937 0.00936 3.02144 D8 -0.98480 -0.00026 0.00000 -0.00597 -0.00597 -0.99077 D9 1.02202 0.00012 0.00000 0.00273 0.00273 1.02476 D10 -0.95687 0.00000 0.00000 -0.00773 -0.00772 -0.96459 D11 -2.96059 -0.00057 0.00000 -0.01724 -0.01722 -2.97781 D12 1.18320 -0.00029 0.00000 -0.01237 -0.01236 1.17084 D13 3.05338 0.00040 0.00000 0.00543 0.00542 3.05879 D14 1.04966 -0.00017 0.00000 -0.00407 -0.00409 1.04557 D15 -1.08974 0.00011 0.00000 0.00079 0.00078 -1.08896 D16 0.98334 0.00037 0.00000 0.00131 0.00130 0.98465 D17 -1.02038 -0.00020 0.00000 -0.00820 -0.00820 -1.02858 D18 3.12341 0.00009 0.00000 -0.00333 -0.00333 3.12008 D19 -1.09556 0.00036 0.00000 0.00930 0.00930 -1.08627 D20 3.08755 0.00049 0.00000 0.01156 0.01155 3.09910 D21 0.98610 0.00036 0.00000 0.00925 0.00925 0.99535 D22 1.18692 -0.00026 0.00000 -0.00539 -0.00539 1.18153 D23 -0.91316 -0.00013 0.00000 -0.00314 -0.00313 -0.91629 D24 -3.01461 -0.00026 0.00000 -0.00544 -0.00543 -3.02004 D25 -3.03849 -0.00020 0.00000 -0.00171 -0.00171 -3.04020 D26 1.14462 -0.00007 0.00000 0.00055 0.00054 1.14517 D27 -0.95683 -0.00020 0.00000 -0.00175 -0.00175 -0.95858 D28 -3.08238 -0.00020 0.00000 -0.00643 -0.00643 -3.08881 D29 1.12236 -0.00009 0.00000 -0.00584 -0.00585 1.11651 D30 -1.01688 0.00020 0.00000 -0.00272 -0.00272 -1.01960 D31 1.03832 0.00002 0.00000 0.00247 0.00247 1.04079 D32 -1.00607 -0.00002 0.00000 0.00051 0.00052 -1.00556 D33 -3.12709 0.00000 0.00000 0.00163 0.00163 -3.12545 D34 -3.11699 -0.00033 0.00000 -0.00296 -0.00297 -3.11996 D35 1.12180 -0.00037 0.00000 -0.00492 -0.00492 1.11688 D36 -0.99921 -0.00035 0.00000 -0.00380 -0.00381 -1.00302 D37 -1.08559 0.00039 0.00000 0.00841 0.00841 -1.07718 D38 -3.12998 0.00036 0.00000 0.00645 0.00646 -3.12353 D39 1.03219 0.00038 0.00000 0.00757 0.00757 1.03976 D40 1.04924 -0.00008 0.00000 -0.00101 -0.00100 1.04824 D41 -1.04308 0.00007 0.00000 0.00162 0.00161 -1.04147 D42 -3.13838 -0.00001 0.00000 0.00024 0.00024 -3.13813 D43 -3.10679 -0.00035 0.00000 -0.00477 -0.00477 -3.11156 D44 1.08408 -0.00020 0.00000 -0.00214 -0.00215 1.08193 D45 -1.01122 -0.00027 0.00000 -0.00352 -0.00352 -1.01474 D46 -1.08333 0.00021 0.00000 0.00323 0.00325 -1.08009 D47 3.10753 0.00036 0.00000 0.00586 0.00586 3.11340 D48 1.01223 0.00028 0.00000 0.00448 0.00449 1.01673 Item Value Threshold Converged? Maximum Force 0.021341 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.081762 0.001800 NO RMS Displacement 0.028672 0.001200 NO Predicted change in Energy=-1.389981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.607809 1.483875 -1.843200 2 6 0 -0.779718 1.648812 -0.780035 3 1 0 -0.041368 2.361614 -0.415741 4 1 0 -1.769318 2.084728 -0.648526 5 6 0 -0.667072 0.349557 -0.008791 6 6 0 0.631498 -0.398064 -0.280736 7 1 0 0.713853 -0.551895 -1.359892 8 1 0 0.549989 -1.385192 0.177893 9 6 0 1.887651 0.297949 0.228829 10 1 0 1.823081 0.435728 1.309967 11 1 0 1.968808 1.294685 -0.210507 12 6 0 3.141778 -0.500093 -0.101326 13 1 0 3.250685 -0.628753 -1.179236 14 1 0 3.102045 -1.492787 0.349290 15 1 0 4.035355 0.001773 0.268998 16 6 0 -0.963544 0.529926 1.465890 17 1 0 -0.235147 1.207992 1.908970 18 1 0 -0.917251 -0.424660 1.986102 19 1 0 -1.956256 0.958018 1.601243 20 8 0 -1.762972 -0.465666 -0.601663 21 8 0 -1.889700 -1.627869 -0.029593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089530 0.000000 3 H 1.768875 1.089017 0.000000 4 H 1.771263 1.089324 1.765408 0.000000 5 C 2.157601 1.515113 2.146040 2.152911 0.000000 6 C 2.742056 2.535849 2.843730 3.473247 1.522884 7 H 2.474821 2.722150 3.154412 3.691065 2.131911 8 H 3.695519 3.448322 3.839357 4.254703 2.127309 9 C 3.453556 3.155550 2.897464 4.163623 2.566270 10 H 4.117074 3.551653 3.187989 4.411374 2.819116 11 H 3.056212 2.829163 2.285009 3.845727 2.807458 12 C 4.585811 4.522894 4.291927 5.576701 3.903564 13 H 4.448823 4.646592 4.512520 5.731062 4.204267 14 H 5.237419 5.119874 5.032169 6.125719 4.210547 15 H 5.311966 5.195973 4.759978 6.234964 4.723446 16 C 3.462173 2.515925 2.783168 2.745439 1.514963 17 H 3.780710 2.778781 2.602436 3.108558 2.145059 18 H 4.289733 3.459727 3.781447 3.736885 2.154437 19 H 3.736177 2.744435 3.115301 2.523070 2.150449 20 O 2.583898 2.338723 3.315419 2.550833 1.488987 21 O 3.823005 3.540037 4.413776 3.765760 2.324966 6 7 8 9 10 6 C 0.000000 7 H 1.093172 0.000000 8 H 1.091515 1.756707 0.000000 9 C 1.523815 2.150366 2.150558 0.000000 10 H 2.155323 3.055149 2.493613 1.091793 0.000000 11 H 2.158409 2.511146 3.057064 1.092284 1.752394 12 C 2.518751 2.735232 2.752950 1.522730 2.146269 13 H 2.778608 2.544418 3.115728 2.167784 3.060606 14 H 2.774699 3.083836 2.560067 2.167026 2.505558 15 H 3.471069 3.740616 3.752299 2.168402 2.483162 16 C 2.540871 3.459631 2.759963 3.116641 2.792573 17 H 2.850491 3.831875 3.215225 2.856103 2.278486 18 H 2.745520 3.724562 2.518935 3.387868 2.950736 19 H 3.475237 4.263525 3.714542 4.134590 3.826358 20 O 2.416826 2.591720 2.608261 3.820978 4.162525 21 O 2.816369 3.115430 2.460493 4.247816 4.453942 11 12 13 14 15 11 H 0.000000 12 C 2.146860 0.000000 13 H 2.506244 1.091011 0.000000 14 H 3.060654 1.090906 1.762113 0.000000 15 H 2.484384 1.089720 1.763704 1.763866 0.000000 16 C 3.463214 4.513400 5.108714 4.676236 5.167252 17 H 3.058941 4.285145 5.006164 4.567676 4.730927 18 H 4.013798 4.564949 5.237625 4.469317 5.259144 19 H 4.336117 5.569091 6.112377 5.758493 6.211979 20 O 4.144638 4.930324 5.049451 5.062379 5.881934 21 O 4.843773 5.156821 5.361294 5.007926 6.152331 16 17 18 19 20 16 C 0.000000 17 H 1.089337 0.000000 18 H 1.088116 1.771092 0.000000 19 H 1.089523 1.766181 1.771848 0.000000 20 O 2.430034 3.382108 2.722765 2.630025 0.000000 21 O 2.783939 3.812831 2.540944 3.057920 1.301553 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.606245 1.491533 -1.837078 2 6 0 -0.777021 1.652521 -0.773126 3 1 0 -0.035844 2.360993 -0.406134 4 1 0 -1.764926 2.091546 -0.639241 5 6 0 -0.668839 0.349542 -0.007548 6 6 0 0.626805 -0.401728 -0.283366 7 1 0 0.708062 -0.551209 -1.363216 8 1 0 0.541844 -1.390514 0.171045 9 6 0 1.885790 0.287402 0.228563 10 1 0 1.822260 0.420756 1.310317 11 1 0 1.970444 1.285714 -0.206513 12 6 0 3.136775 -0.513871 -0.105660 13 1 0 3.244678 -0.638286 -1.184170 14 1 0 3.093565 -1.508345 0.340693 15 1 0 4.032395 -0.016936 0.266374 16 6 0 -0.963919 0.524652 1.468047 17 1 0 -0.232786 1.198085 1.913679 18 1 0 -0.920928 -0.432334 1.984115 19 1 0 -1.954963 0.955848 1.605743 20 8 0 -1.768056 -0.459032 -0.603376 21 8 0 -1.898832 -1.623212 -0.036258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9706963 1.2338689 1.0994799 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.5280715881 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.5142374317 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001975 -0.000347 0.001895 Ang= -0.32 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) = -386.824049031 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0061 = 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 -0.000003832 0.000171300 -0.000061526 2 6 0.000530607 0.001219393 0.000001145 3 1 -0.000433750 0.000194236 -0.000265007 4 1 0.000050893 0.000163090 -0.000094084 5 6 -0.003244688 -0.001206155 -0.002655891 6 6 0.000412001 0.000122111 0.000178121 7 1 0.000183588 -0.000234744 -0.000029787 8 1 0.000266553 0.000001042 -0.000175683 9 6 0.000598002 -0.000420254 -0.000240843 10 1 0.000165246 0.000029473 -0.000143887 11 1 0.000162899 -0.000091420 0.000166418 12 6 0.000642571 0.000412213 0.000291298 13 1 0.000059385 -0.000054842 0.000008564 14 1 0.000055825 -0.000028629 -0.000049903 15 1 0.000241792 -0.000267749 -0.000126098 16 6 -0.000057470 0.000394805 0.001105541 17 1 -0.000453957 -0.000029745 0.000080725 18 1 0.000008979 0.000178212 0.000194649 19 1 0.000008874 0.000028790 0.000245929 20 8 0.001887775 -0.003414397 0.004296614 21 8 -0.001081291 0.002833271 -0.002726295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296614 RMS 0.001092171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004602692 RMS 0.000754853 Search for a local minimum. Step number 2 out of a maximum of 115 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= -1.30D-03 DEPred=-1.39D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 5.0454D-01 2.9621D-01 Trust test= 9.38D-01 RLast= 9.87D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00279 0.00290 0.00311 0.00404 Eigenvalues --- 0.00404 0.03293 0.03580 0.03593 0.04767 Eigenvalues --- 0.04818 0.05468 0.05496 0.05608 0.05635 Eigenvalues --- 0.05714 0.05741 0.06182 0.07079 0.08129 Eigenvalues --- 0.08621 0.12050 0.12415 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16131 0.16398 0.16886 0.21892 Eigenvalues --- 0.22253 0.24645 0.28674 0.28904 0.29313 Eigenvalues --- 0.29669 0.30463 0.32860 0.33815 0.33879 Eigenvalues --- 0.33926 0.33987 0.34015 0.34058 0.34136 Eigenvalues --- 0.34189 0.34202 0.34226 0.34275 0.34373 Eigenvalues --- 0.37007 0.56741 RFO step: Lambda=-1.91575581D-04 EMin= 2.68275624D-03 Quartic linear search produced a step of -0.06168. Iteration 1 RMS(Cart)= 0.01072003 RMS(Int)= 0.00006014 Iteration 2 RMS(Cart)= 0.00006856 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05891 0.00003 0.00069 -0.00141 -0.00072 2.05819 R2 2.05794 -0.00026 0.00065 -0.00212 -0.00147 2.05648 R3 2.05852 0.00001 0.00070 -0.00149 -0.00079 2.05773 R4 2.86315 0.00170 0.00143 0.00226 0.00369 2.86684 R5 2.87783 0.00266 0.00172 0.00494 0.00666 2.88449 R6 2.86287 0.00175 0.00144 0.00239 0.00383 2.86670 R7 2.81378 -0.00090 0.00198 -0.00695 -0.00498 2.80880 R8 2.06580 0.00008 0.00067 -0.00124 -0.00057 2.06523 R9 2.06266 -0.00009 0.00063 -0.00162 -0.00100 2.06167 R10 2.87959 0.00137 0.00151 0.00115 0.00267 2.88226 R11 2.06319 -0.00015 0.00072 -0.00196 -0.00125 2.06194 R12 2.06412 -0.00014 0.00071 -0.00192 -0.00121 2.06291 R13 2.87754 0.00076 0.00136 -0.00049 0.00087 2.87841 R14 2.06171 0.00000 0.00073 -0.00158 -0.00085 2.06087 R15 2.06151 0.00000 0.00074 -0.00159 -0.00085 2.06066 R16 2.05927 0.00003 0.00077 -0.00158 -0.00081 2.05846 R17 2.05855 -0.00029 0.00064 -0.00218 -0.00154 2.05701 R18 2.05624 -0.00006 0.00065 -0.00158 -0.00093 2.05531 R19 2.05890 0.00003 0.00069 -0.00140 -0.00071 2.05819 R20 2.45958 -0.00362 0.00211 -0.01002 -0.00791 2.45167 A1 1.89498 -0.00028 -0.00022 -0.00047 -0.00069 1.89428 A2 1.89834 -0.00017 -0.00039 -0.00057 -0.00095 1.89739 A3 1.93389 0.00013 0.00024 0.00039 0.00062 1.93451 A4 1.88980 -0.00038 -0.00025 -0.00200 -0.00225 1.88755 A5 1.91835 0.00058 0.00038 0.00275 0.00313 1.92148 A6 1.92756 0.00011 0.00021 -0.00019 0.00002 1.92759 A7 1.97521 -0.00003 0.00031 -0.00120 -0.00088 1.97433 A8 1.95935 -0.00041 0.00010 -0.00407 -0.00396 1.95539 A9 1.78452 0.00018 -0.00048 0.00233 0.00185 1.78637 A10 1.98138 0.00034 0.00040 0.00072 0.00111 1.98249 A11 1.86263 0.00001 -0.00023 0.00267 0.00244 1.86507 A12 1.88466 -0.00010 -0.00027 0.00024 -0.00003 1.88463 A13 1.88557 -0.00049 -0.00016 -0.00029 -0.00045 1.88512 A14 1.88102 -0.00043 -0.00014 0.00037 0.00024 1.88125 A15 2.00312 0.00201 0.00102 0.00761 0.00863 2.01175 A16 1.86832 0.00019 -0.00037 -0.00275 -0.00313 1.86519 A17 1.90952 -0.00067 -0.00022 -0.00276 -0.00300 1.90652 A18 1.91147 -0.00071 -0.00022 -0.00278 -0.00301 1.90846 A19 1.91774 -0.00013 0.00011 -0.00008 0.00004 1.91777 A20 1.92149 -0.00008 0.00013 0.00052 0.00066 1.92215 A21 1.94663 0.00071 0.00036 0.00272 0.00308 1.94972 A22 1.86244 0.00006 -0.00022 -0.00087 -0.00109 1.86135 A23 1.90662 -0.00029 -0.00021 -0.00126 -0.00147 1.90515 A24 1.90693 -0.00032 -0.00021 -0.00122 -0.00143 1.90550 A25 1.93717 0.00000 0.00024 -0.00077 -0.00053 1.93664 A26 1.93622 -0.00001 0.00024 -0.00078 -0.00054 1.93568 A27 1.93940 0.00053 0.00004 0.00343 0.00347 1.94287 A28 1.88014 -0.00008 -0.00013 -0.00095 -0.00108 1.87906 A29 1.88411 -0.00024 -0.00021 -0.00055 -0.00077 1.88334 A30 1.88449 -0.00023 -0.00022 -0.00049 -0.00071 1.88378 A31 1.91684 0.00029 0.00035 0.00079 0.00114 1.91799 A32 1.93114 0.00027 0.00027 0.00134 0.00160 1.93275 A33 1.92412 0.00021 0.00019 0.00058 0.00078 1.92489 A34 1.89987 -0.00023 -0.00021 -0.00040 -0.00061 1.89926 A35 1.89035 -0.00034 -0.00028 -0.00204 -0.00232 1.88803 A36 1.90083 -0.00023 -0.00035 -0.00036 -0.00072 1.90011 A37 1.96659 0.00460 0.00096 0.01516 0.01612 1.98271 D1 0.91674 0.00002 -0.00039 -0.00456 -0.00495 0.91180 D2 -3.09547 0.00011 0.00056 -0.00830 -0.00774 -3.10321 D3 -1.07994 -0.00008 0.00002 -0.00849 -0.00847 -1.08841 D4 -1.17771 -0.00008 -0.00051 -0.00600 -0.00651 -1.18423 D5 1.09326 0.00001 0.00044 -0.00975 -0.00931 1.08395 D6 3.10879 -0.00018 -0.00010 -0.00994 -0.01004 3.09875 D7 3.02144 -0.00004 -0.00058 -0.00514 -0.00572 3.01572 D8 -0.99077 0.00005 0.00037 -0.00889 -0.00851 -0.99929 D9 1.02476 -0.00014 -0.00017 -0.00907 -0.00924 1.01551 D10 -0.96459 -0.00030 0.00048 -0.01224 -0.01176 -0.97635 D11 -2.97781 -0.00006 0.00106 -0.00907 -0.00800 -2.98581 D12 1.17084 -0.00018 0.00076 -0.01087 -0.01011 1.16073 D13 3.05879 -0.00001 -0.00033 -0.00601 -0.00634 3.05245 D14 1.04557 0.00023 0.00025 -0.00284 -0.00258 1.04299 D15 -1.08896 0.00011 -0.00005 -0.00464 -0.00469 -1.09365 D16 0.98465 -0.00009 -0.00008 -0.00849 -0.00858 0.97607 D17 -1.02858 0.00015 0.00051 -0.00532 -0.00481 -1.03339 D18 3.12008 0.00003 0.00021 -0.00713 -0.00693 3.11315 D19 -1.08627 0.00014 -0.00057 0.01640 0.01583 -1.07044 D20 3.09910 0.00006 -0.00071 0.01553 0.01482 3.11392 D21 0.99535 0.00003 -0.00057 0.01474 0.01417 1.00952 D22 1.18153 0.00004 0.00033 0.01165 0.01198 1.19351 D23 -0.91629 -0.00004 0.00019 0.01078 0.01098 -0.90532 D24 -3.02004 -0.00007 0.00033 0.00998 0.01032 -3.00972 D25 -3.04020 0.00018 0.00011 0.01556 0.01567 -3.02453 D26 1.14517 0.00011 -0.00003 0.01470 0.01466 1.15983 D27 -0.95858 0.00008 0.00011 0.01390 0.01401 -0.94457 D28 -3.08881 0.00018 0.00040 0.00518 0.00558 -3.08323 D29 1.11651 0.00012 0.00036 0.00434 0.00470 1.12121 D30 -1.01960 -0.00024 0.00017 0.00181 0.00198 -1.01762 D31 1.04079 0.00001 -0.00015 0.00406 0.00391 1.04470 D32 -1.00556 0.00005 -0.00003 0.00486 0.00483 -1.00072 D33 -3.12545 0.00003 -0.00010 0.00422 0.00412 -3.12133 D34 -3.11996 0.00026 0.00018 0.00689 0.00707 -3.11289 D35 1.11688 0.00030 0.00030 0.00769 0.00799 1.12487 D36 -1.00302 0.00028 0.00023 0.00705 0.00728 -0.99574 D37 -1.07718 -0.00030 -0.00052 0.00038 -0.00014 -1.07731 D38 -3.12353 -0.00026 -0.00040 0.00118 0.00078 -3.12274 D39 1.03976 -0.00028 -0.00047 0.00054 0.00007 1.03984 D40 1.04824 -0.00003 0.00006 0.00011 0.00017 1.04841 D41 -1.04147 0.00007 -0.00010 0.00233 0.00223 -1.03923 D42 -3.13813 0.00002 -0.00001 0.00119 0.00117 -3.13696 D43 -3.11156 0.00007 0.00029 0.00094 0.00123 -3.11032 D44 1.08193 0.00018 0.00013 0.00316 0.00329 1.08522 D45 -1.01474 0.00013 0.00022 0.00201 0.00223 -1.01251 D46 -1.08009 -0.00019 -0.00020 -0.00150 -0.00170 -1.08179 D47 3.11340 -0.00008 -0.00036 0.00072 0.00036 3.11375 D48 1.01673 -0.00014 -0.00028 -0.00043 -0.00070 1.01602 Item Value Threshold Converged? Maximum Force 0.004603 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.041001 0.001800 NO RMS Displacement 0.010710 0.001200 NO Predicted change in Energy=-1.016777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597471 1.489631 -1.838772 2 6 0 -0.780473 1.650486 -0.777225 3 1 0 -0.051236 2.367501 -0.405240 4 1 0 -1.772872 2.081735 -0.655231 5 6 0 -0.670401 0.348035 -0.007162 6 6 0 0.634100 -0.398032 -0.274699 7 1 0 0.716173 -0.559336 -1.352479 8 1 0 0.555579 -1.383042 0.187736 9 6 0 1.895929 0.296547 0.226967 10 1 0 1.837719 0.436656 1.307501 11 1 0 1.977215 1.292051 -0.213544 12 6 0 3.149284 -0.502118 -0.106703 13 1 0 3.253377 -0.632566 -1.184421 14 1 0 3.110139 -1.494127 0.344380 15 1 0 4.045917 -0.002807 0.258390 16 6 0 -0.973172 0.531646 1.467925 17 1 0 -0.256844 1.221846 1.909943 18 1 0 -0.915528 -0.418487 1.994091 19 1 0 -1.971235 0.947267 1.599717 20 8 0 -1.762473 -0.466191 -0.601855 21 8 0 -1.909137 -1.627020 -0.041383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089149 0.000000 3 H 1.767496 1.088242 0.000000 4 H 1.770007 1.088905 1.763006 0.000000 5 C 2.159480 1.517067 2.149436 2.154333 0.000000 6 C 2.743423 2.539681 2.852175 3.476718 1.526406 7 H 2.482017 2.730235 3.170577 3.695505 2.134429 8 H 3.699799 3.452315 3.845312 4.258751 2.130174 9 C 3.450764 3.163018 2.912042 4.174359 2.577502 10 H 4.115573 3.560111 3.198405 4.426620 2.833170 11 H 3.051133 2.837438 2.303900 3.857699 2.818445 12 C 4.583155 4.530596 4.308964 5.586127 3.914418 13 H 4.445327 4.652965 4.530783 5.736781 4.212310 14 H 5.235966 5.126739 5.046622 6.134314 4.220145 15 H 5.309097 5.205758 4.779689 6.248066 4.736799 16 C 3.463110 2.515877 2.780122 2.747742 1.516992 17 H 3.773672 2.771063 2.591307 3.101268 2.147060 18 H 4.293357 3.461081 3.776972 3.742333 2.157002 19 H 3.742271 2.749961 3.118222 2.532025 2.152511 20 O 2.590836 2.339958 3.316143 2.548506 1.486353 21 O 3.829437 3.543641 4.420451 3.761680 2.331626 6 7 8 9 10 6 C 0.000000 7 H 1.092870 0.000000 8 H 1.090989 1.754008 0.000000 9 C 1.525227 2.149188 2.149208 0.000000 10 H 2.156097 3.053744 2.491798 1.091133 0.000000 11 H 2.159648 2.512973 3.055847 1.091645 1.750639 12 C 2.522936 2.734093 2.755001 1.523188 2.145105 13 H 2.782663 2.543818 3.118355 2.167472 3.058921 14 H 2.777670 3.079649 2.561767 2.166703 2.504910 15 H 3.475756 3.740564 3.753997 2.170956 2.483928 16 C 2.546442 3.463930 2.764417 3.134803 2.817067 17 H 2.861896 3.842235 3.226682 2.884964 2.316604 18 H 2.747576 3.725831 2.521397 3.396806 2.963620 19 H 3.480091 4.267021 3.716022 4.154856 3.854120 20 O 2.419761 2.591486 2.614849 3.827874 4.173985 21 O 2.834238 3.122687 2.487338 4.272078 4.485217 11 12 13 14 15 11 H 0.000000 12 C 2.145742 0.000000 13 H 2.505064 1.090563 0.000000 14 H 3.059017 1.090454 1.760693 0.000000 15 H 2.485741 1.089291 1.762504 1.762700 0.000000 16 C 3.479992 4.532414 5.123871 4.694629 5.190363 17 H 3.083042 4.317479 5.033447 4.600442 4.768769 18 H 4.020890 4.576356 5.246765 4.481578 5.272702 19 H 4.358560 5.588587 6.127305 5.775520 6.237620 20 O 4.150599 4.936783 5.052308 5.068960 5.890003 21 O 4.863574 5.182403 5.380244 5.035832 6.179854 16 17 18 19 20 16 C 0.000000 17 H 1.088523 0.000000 18 H 1.087624 1.769644 0.000000 19 H 1.089146 1.763737 1.770687 0.000000 20 O 2.429540 3.380165 2.731030 2.624569 0.000000 21 O 2.795332 3.828026 2.567287 3.053525 1.297368 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.592219 1.481591 -1.845117 2 6 0 -0.775067 1.647712 -0.784355 3 1 0 -0.043205 2.363467 -0.415109 4 1 0 -1.765831 2.083348 -0.664672 5 6 0 -0.670423 0.348158 -0.008661 6 6 0 0.631276 -0.404132 -0.272389 7 1 0 0.713201 -0.570379 -1.349429 8 1 0 0.548705 -1.386836 0.194230 9 6 0 1.895581 0.287666 0.226879 10 1 0 1.837434 0.432637 1.306775 11 1 0 1.980948 1.280947 -0.217860 12 6 0 3.145960 -0.517306 -0.102780 13 1 0 3.250025 -0.652782 -1.179880 14 1 0 3.102741 -1.507210 0.352536 15 1 0 4.044370 -0.019933 0.260585 16 6 0 -0.973137 0.539277 1.465484 17 1 0 -0.254319 1.228568 1.904870 18 1 0 -0.919436 -0.408808 1.995747 19 1 0 -1.969628 0.959349 1.595028 20 8 0 -1.765398 -0.464347 -0.600363 21 8 0 -1.916842 -1.622179 -0.034985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9691885 1.2258104 1.0927893 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 410.9851635140 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 410.9713397090 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003559 0.000702 0.000519 Ang= 0.42 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) = -386.824140952 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0061 = 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 0.000015473 0.000036865 -0.000325538 2 6 0.000117861 0.000012700 -0.000106327 3 1 0.000142121 0.000127164 0.000120625 4 1 -0.000304906 0.000108164 -0.000006659 5 6 -0.000948993 -0.000707804 -0.000652357 6 6 0.000062756 0.000108477 0.000125309 7 1 -0.000073730 -0.000068044 -0.000329770 8 1 -0.000078884 -0.000397909 0.000112434 9 6 -0.000087184 0.000026774 0.000001224 10 1 -0.000131407 0.000153751 0.000425602 11 1 0.000005961 0.000314012 -0.000089832 12 6 -0.000153033 -0.000042500 -0.000015213 13 1 0.000090415 -0.000076740 -0.000331065 14 1 0.000060566 -0.000338943 0.000112017 15 1 0.000179458 0.000137649 0.000100418 16 6 0.000283420 -0.000106242 0.000232421 17 1 0.000274013 0.000172429 0.000152634 18 1 -0.000048419 -0.000243333 0.000257830 19 1 -0.000279361 0.000076345 0.000019486 20 8 0.000504552 0.000293826 0.000138583 21 8 0.000369319 0.000413358 0.000058177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948993 RMS 0.000260599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107870 RMS 0.000220933 Search for a local minimum. Step number 3 out of a maximum of 115 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= -9.19D-05 DEPred=-1.02D-04 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 5.0454D-01 1.8319D-01 Trust test= 9.04D-01 RLast= 6.11D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00272 0.00281 0.00292 0.00311 0.00400 Eigenvalues --- 0.00411 0.03245 0.03558 0.03576 0.04752 Eigenvalues --- 0.04801 0.05446 0.05505 0.05598 0.05620 Eigenvalues --- 0.05690 0.05730 0.06171 0.07136 0.08173 Eigenvalues --- 0.08741 0.12070 0.12473 0.15928 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16097 0.16376 0.16998 0.21894 Eigenvalues --- 0.22398 0.25357 0.28151 0.28846 0.29177 Eigenvalues --- 0.29645 0.29761 0.33809 0.33875 0.33917 Eigenvalues --- 0.33986 0.34007 0.34043 0.34127 0.34189 Eigenvalues --- 0.34199 0.34217 0.34272 0.34366 0.35424 Eigenvalues --- 0.38577 0.54494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.40676382D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91454 0.08546 Iteration 1 RMS(Cart)= 0.00795404 RMS(Int)= 0.00002260 Iteration 2 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00031 0.00006 0.00067 0.00073 2.05893 R2 2.05648 0.00022 0.00013 0.00028 0.00041 2.05688 R3 2.05773 0.00032 0.00007 0.00067 0.00074 2.05848 R4 2.86684 0.00041 -0.00032 0.00190 0.00158 2.86842 R5 2.88449 -0.00004 -0.00057 0.00109 0.00052 2.88501 R6 2.86670 0.00059 -0.00033 0.00247 0.00214 2.86884 R7 2.80880 -0.00111 0.00043 -0.00418 -0.00375 2.80505 R8 2.06523 0.00033 0.00005 0.00075 0.00080 2.06603 R9 2.06167 0.00041 0.00009 0.00089 0.00097 2.06264 R10 2.88226 0.00012 -0.00023 0.00083 0.00060 2.88287 R11 2.06194 0.00045 0.00011 0.00094 0.00104 2.06299 R12 2.06291 0.00032 0.00010 0.00061 0.00071 2.06362 R13 2.87841 0.00034 -0.00007 0.00119 0.00111 2.87952 R14 2.06087 0.00035 0.00007 0.00073 0.00081 2.06167 R15 2.06066 0.00035 0.00007 0.00075 0.00082 2.06148 R16 2.05846 0.00024 0.00007 0.00047 0.00054 2.05900 R17 2.05701 0.00035 0.00013 0.00061 0.00075 2.05776 R18 2.05531 0.00034 0.00008 0.00069 0.00076 2.05608 R19 2.05819 0.00029 0.00006 0.00060 0.00066 2.05885 R20 2.45167 -0.00039 0.00068 -0.00214 -0.00147 2.45020 A1 1.89428 -0.00001 0.00006 0.00000 0.00006 1.89435 A2 1.89739 -0.00007 0.00008 -0.00061 -0.00053 1.89686 A3 1.93451 0.00014 -0.00005 0.00100 0.00094 1.93546 A4 1.88755 0.00003 0.00019 -0.00043 -0.00024 1.88731 A5 1.92148 -0.00008 -0.00027 0.00017 -0.00010 1.92138 A6 1.92759 -0.00001 0.00000 -0.00017 -0.00017 1.92742 A7 1.97433 0.00018 0.00008 0.00066 0.00073 1.97506 A8 1.95539 0.00010 0.00034 0.00024 0.00058 1.95597 A9 1.78637 -0.00004 -0.00016 0.00118 0.00102 1.78739 A10 1.98249 -0.00031 -0.00009 -0.00215 -0.00225 1.98024 A11 1.86507 -0.00006 -0.00021 -0.00061 -0.00082 1.86425 A12 1.88463 0.00016 0.00000 0.00104 0.00104 1.88568 A13 1.88512 0.00005 0.00004 0.00025 0.00029 1.88541 A14 1.88125 0.00005 -0.00002 -0.00051 -0.00053 1.88072 A15 2.01175 -0.00030 -0.00074 0.00031 -0.00042 2.01132 A16 1.86519 -0.00007 0.00027 -0.00076 -0.00049 1.86470 A17 1.90652 0.00019 0.00026 0.00113 0.00139 1.90791 A18 1.90846 0.00009 0.00026 -0.00053 -0.00027 1.90819 A19 1.91777 -0.00002 0.00000 -0.00046 -0.00047 1.91731 A20 1.92215 0.00005 -0.00006 0.00029 0.00024 1.92238 A21 1.94972 -0.00016 -0.00026 0.00002 -0.00025 1.94947 A22 1.86135 -0.00006 0.00009 -0.00074 -0.00064 1.86071 A23 1.90515 0.00012 0.00013 0.00054 0.00067 1.90582 A24 1.90550 0.00007 0.00012 0.00032 0.00044 1.90595 A25 1.93664 0.00009 0.00005 0.00046 0.00050 1.93714 A26 1.93568 0.00012 0.00005 0.00062 0.00067 1.93635 A27 1.94287 -0.00010 -0.00030 -0.00001 -0.00031 1.94256 A28 1.87906 -0.00008 0.00009 -0.00043 -0.00034 1.87872 A29 1.88334 -0.00001 0.00007 -0.00033 -0.00027 1.88307 A30 1.88378 -0.00002 0.00006 -0.00035 -0.00029 1.88349 A31 1.91799 -0.00002 -0.00010 0.00013 0.00003 1.91802 A32 1.93275 0.00017 -0.00014 0.00125 0.00111 1.93386 A33 1.92489 -0.00005 -0.00007 -0.00018 -0.00025 1.92464 A34 1.89926 -0.00007 0.00005 -0.00043 -0.00038 1.89888 A35 1.88803 0.00004 0.00020 -0.00015 0.00005 1.88808 A36 1.90011 -0.00008 0.00006 -0.00066 -0.00059 1.89951 A37 1.98271 -0.00098 -0.00138 -0.00052 -0.00190 1.98081 D1 0.91180 0.00005 0.00042 -0.00282 -0.00240 0.90940 D2 -3.10321 -0.00013 0.00066 -0.00504 -0.00438 -3.10759 D3 -1.08841 0.00007 0.00072 -0.00307 -0.00235 -1.09076 D4 -1.18423 0.00003 0.00056 -0.00357 -0.00302 -1.18724 D5 1.08395 -0.00016 0.00080 -0.00579 -0.00500 1.07895 D6 3.09875 0.00005 0.00086 -0.00382 -0.00297 3.09579 D7 3.01572 0.00005 0.00049 -0.00304 -0.00255 3.01317 D8 -0.99929 -0.00013 0.00073 -0.00526 -0.00454 -1.00382 D9 1.01551 0.00007 0.00079 -0.00329 -0.00250 1.01301 D10 -0.97635 0.00001 0.00101 0.00793 0.00893 -0.96742 D11 -2.98581 0.00004 0.00068 0.00895 0.00963 -2.97618 D12 1.16073 0.00008 0.00086 0.00981 0.01067 1.17140 D13 3.05245 -0.00002 0.00054 0.00894 0.00948 3.06193 D14 1.04299 0.00001 0.00022 0.00996 0.01018 1.05317 D15 -1.09365 0.00005 0.00040 0.01082 0.01122 -1.08243 D16 0.97607 0.00001 0.00073 0.00932 0.01005 0.98612 D17 -1.03339 0.00004 0.00041 0.01034 0.01075 -1.02264 D18 3.11315 0.00008 0.00059 0.01120 0.01179 3.12494 D19 -1.07044 -0.00001 -0.00135 0.00048 -0.00087 -1.07131 D20 3.11392 -0.00002 -0.00127 0.00013 -0.00114 3.11278 D21 1.00952 0.00000 -0.00121 0.00026 -0.00095 1.00857 D22 1.19351 0.00006 -0.00102 -0.00029 -0.00132 1.19219 D23 -0.90532 0.00005 -0.00094 -0.00064 -0.00158 -0.90689 D24 -3.00972 0.00007 -0.00088 -0.00051 -0.00139 -3.01111 D25 -3.02453 -0.00010 -0.00134 -0.00165 -0.00299 -3.02752 D26 1.15983 -0.00011 -0.00125 -0.00200 -0.00325 1.15658 D27 -0.94457 -0.00009 -0.00120 -0.00187 -0.00307 -0.94764 D28 -3.08323 -0.00003 -0.00048 -0.00837 -0.00884 -3.09207 D29 1.12121 -0.00018 -0.00040 -0.00940 -0.00981 1.11140 D30 -1.01762 0.00013 -0.00017 -0.00707 -0.00724 -1.02486 D31 1.04470 -0.00007 -0.00033 -0.00763 -0.00796 1.03674 D32 -1.00072 -0.00002 -0.00041 -0.00663 -0.00704 -1.00777 D33 -3.12133 -0.00004 -0.00035 -0.00725 -0.00760 -3.12893 D34 -3.11289 -0.00008 -0.00060 -0.00620 -0.00681 -3.11970 D35 1.12487 -0.00003 -0.00068 -0.00520 -0.00589 1.11898 D36 -0.99574 -0.00004 -0.00062 -0.00583 -0.00645 -1.00219 D37 -1.07731 0.00000 0.00001 -0.00678 -0.00677 -1.08408 D38 -3.12274 0.00005 -0.00007 -0.00578 -0.00584 -3.12859 D39 1.03984 0.00003 -0.00001 -0.00640 -0.00641 1.03343 D40 1.04841 0.00004 -0.00001 0.00098 0.00097 1.04938 D41 -1.03923 0.00000 -0.00019 0.00082 0.00063 -1.03860 D42 -3.13696 0.00002 -0.00010 0.00086 0.00076 -3.13620 D43 -3.11032 -0.00001 -0.00011 0.00078 0.00067 -3.10965 D44 1.08522 -0.00004 -0.00028 0.00062 0.00034 1.08555 D45 -1.01251 -0.00002 -0.00019 0.00066 0.00047 -1.01205 D46 -1.08179 0.00003 0.00015 0.00038 0.00052 -1.08127 D47 3.11375 -0.00001 -0.00003 0.00022 0.00019 3.11394 D48 1.01602 0.00001 0.00006 0.00026 0.00032 1.01634 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.027183 0.001800 NO RMS Displacement 0.007959 0.001200 NO Predicted change in Energy=-1.111918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.606549 1.491836 -1.842852 2 6 0 -0.787719 1.651784 -0.780456 3 1 0 -0.060302 2.371707 -0.409900 4 1 0 -1.781730 2.079762 -0.656565 5 6 0 -0.671635 0.349450 -0.009429 6 6 0 0.633203 -0.395055 -0.281215 7 1 0 0.716132 -0.549522 -1.360361 8 1 0 0.553547 -1.383665 0.174510 9 6 0 1.894496 0.295647 0.228064 10 1 0 1.830563 0.434251 1.309025 11 1 0 1.980436 1.292291 -0.209918 12 6 0 3.147783 -0.506169 -0.100971 13 1 0 3.257826 -0.634555 -1.178778 14 1 0 3.104082 -1.499617 0.347572 15 1 0 4.043947 -0.009926 0.270256 16 6 0 -0.965970 0.533387 1.468490 17 1 0 -0.247022 1.224153 1.906324 18 1 0 -0.905421 -0.416464 1.995675 19 1 0 -1.963699 0.948919 1.605863 20 8 0 -1.762626 -0.467600 -0.597237 21 8 0 -1.894753 -1.630938 -0.040160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089537 0.000000 3 H 1.768025 1.088457 0.000000 4 H 1.770306 1.089298 1.763346 0.000000 5 C 2.161185 1.517904 2.150263 2.155243 0.000000 6 C 2.745187 2.541222 2.855255 3.478147 1.526682 7 H 2.479803 2.728297 3.168565 3.694289 2.135197 8 H 3.699199 3.453245 3.849826 4.259052 2.130397 9 C 3.460460 3.170252 2.922030 4.180941 2.577659 10 H 4.122175 3.564228 3.206838 4.429437 2.829577 11 H 3.065744 2.849111 2.317270 3.869560 2.821812 12 C 4.595779 4.539453 4.320811 5.594266 3.915152 13 H 4.460485 4.663951 4.542990 5.747812 4.216196 14 H 5.245525 5.133214 5.057098 6.139332 4.219305 15 H 5.324249 5.216346 4.793708 6.258138 4.737519 16 C 3.465947 2.518003 2.779928 2.751835 1.518127 17 H 3.775875 2.773807 2.591648 3.107377 2.148374 18 H 4.297118 3.463871 3.778216 3.746122 2.159102 19 H 3.745697 2.751630 3.116175 2.535843 2.153592 20 O 2.593735 2.340042 3.315821 2.548124 1.484369 21 O 3.828953 3.542573 4.418494 3.763246 2.327853 6 7 8 9 10 6 C 0.000000 7 H 1.093294 0.000000 8 H 1.091503 1.754440 0.000000 9 C 1.525547 2.150801 2.149674 0.000000 10 H 2.156452 3.055386 2.494536 1.091685 0.000000 11 H 2.160384 2.512819 3.056884 1.092023 1.750966 12 C 2.523479 2.738771 2.752444 1.523778 2.146519 13 H 2.784174 2.549590 3.115394 2.168674 3.060815 14 H 2.778610 3.085777 2.559028 2.168030 2.507207 15 H 3.476437 3.744920 3.752229 2.171473 2.485035 16 C 2.545747 3.464759 2.767381 3.126890 2.802830 17 H 2.860413 3.839898 3.231223 2.874853 2.301537 18 H 2.748100 3.729627 2.526006 3.386899 2.946323 19 H 3.480120 4.269111 3.718366 4.148586 3.840498 20 O 2.417671 2.594863 2.607571 3.825991 4.166315 21 O 2.824195 3.119153 2.470101 4.259352 4.468030 11 12 13 14 15 11 H 0.000000 12 C 2.146864 0.000000 13 H 2.506621 1.090991 0.000000 14 H 3.060739 1.090889 1.761168 0.000000 15 H 2.486848 1.089576 1.762908 1.763095 0.000000 16 C 3.474808 4.524029 5.119821 4.685604 5.179789 17 H 3.073222 4.306733 5.025596 4.591136 4.755217 18 H 4.014057 4.564256 5.239976 4.468286 5.257242 19 H 4.355590 5.581918 6.125842 5.767238 6.228567 20 O 4.154245 4.935573 5.056778 5.063850 5.888828 21 O 4.857075 5.166814 5.370131 5.015569 6.163781 16 17 18 19 20 16 C 0.000000 17 H 1.088917 0.000000 18 H 1.088029 1.770055 0.000000 19 H 1.089496 1.764373 1.770925 0.000000 20 O 2.429787 3.380370 2.731411 2.626900 0.000000 21 O 2.796957 3.828232 2.568725 3.061014 1.296591 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.608912 1.487358 -1.844818 2 6 0 -0.788678 1.649467 -0.782511 3 1 0 -0.059800 2.368982 -0.414040 4 1 0 -1.781924 2.079123 -0.658294 5 6 0 -0.673654 0.348342 -0.009287 6 6 0 0.629792 -0.398560 -0.281176 7 1 0 0.711307 -0.555074 -1.360134 8 1 0 0.549189 -1.386237 0.176402 9 6 0 1.892655 0.291198 0.225484 10 1 0 1.830115 0.431825 1.306265 11 1 0 1.979573 1.286933 -0.214371 12 6 0 3.144403 -0.513041 -0.103494 13 1 0 3.253072 -0.643511 -1.181190 14 1 0 3.099740 -1.505622 0.346870 15 1 0 4.041701 -0.017451 0.265862 16 6 0 -0.966092 0.535348 1.468623 17 1 0 -0.245652 1.225839 1.904433 18 1 0 -0.906356 -0.413648 1.997437 19 1 0 -1.963060 0.952588 1.606349 20 8 0 -1.766488 -0.468153 -0.594437 21 8 0 -1.899705 -1.630301 -0.035138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9610031 1.2289916 1.0945298 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.0596493321 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.0458290784 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000925 -0.000891 -0.001573 Ang= -0.23 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) = -386.824148717 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0061 = 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 -0.000003461 -0.000036010 -0.000027872 2 6 0.000082985 -0.000091521 0.000084070 3 1 0.000108003 0.000019472 0.000067619 4 1 -0.000089497 0.000008504 0.000012685 5 6 -0.000230471 -0.000333686 -0.000270384 6 6 0.000279328 0.000078925 0.000092430 7 1 0.000002325 0.000007889 -0.000064640 8 1 -0.000042733 -0.000000686 0.000033961 9 6 -0.000045285 -0.000053382 -0.000013644 10 1 0.000019703 -0.000015347 0.000032766 11 1 -0.000012721 0.000119984 -0.000046106 12 6 -0.000109656 0.000012340 -0.000031070 13 1 0.000006771 -0.000010925 -0.000062396 14 1 -0.000013691 -0.000049719 0.000031106 15 1 0.000041982 0.000056345 0.000030265 16 6 0.000041436 0.000108619 0.000025994 17 1 0.000004702 0.000033187 0.000012283 18 1 0.000007466 -0.000083344 -0.000014901 19 1 -0.000088879 0.000017690 -0.000007146 20 8 0.000174706 0.000679323 -0.000185260 21 8 -0.000133013 -0.000467658 0.000300238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679323 RMS 0.000144795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562638 RMS 0.000080159 Search for a local minimum. Step number 4 out of a maximum of 115 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= -7.77D-06 DEPred=-1.11D-05 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-02 DXNew= 5.0454D-01 1.2741D-01 Trust test= 6.98D-01 RLast= 4.25D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.00277 0.00311 0.00377 0.00403 Eigenvalues --- 0.00448 0.03279 0.03415 0.03567 0.04771 Eigenvalues --- 0.04821 0.05446 0.05500 0.05592 0.05609 Eigenvalues --- 0.05696 0.05734 0.06322 0.07337 0.08175 Eigenvalues --- 0.08719 0.12080 0.12494 0.15844 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16161 0.16728 0.17414 0.21762 Eigenvalues --- 0.22308 0.23154 0.27526 0.28875 0.29132 Eigenvalues --- 0.29646 0.30299 0.33354 0.33811 0.33931 Eigenvalues --- 0.33946 0.33988 0.34035 0.34077 0.34140 Eigenvalues --- 0.34198 0.34208 0.34222 0.34367 0.34395 Eigenvalues --- 0.37692 0.58423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.48843199D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77004 0.21719 0.01277 Iteration 1 RMS(Cart)= 0.00466195 RMS(Int)= 0.00003281 Iteration 2 RMS(Cart)= 0.00003251 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 0.00003 -0.00016 0.00042 0.00026 2.05919 R2 2.05688 0.00011 -0.00007 0.00041 0.00033 2.05722 R3 2.05848 0.00009 -0.00016 0.00054 0.00038 2.05886 R4 2.86842 -0.00016 -0.00041 0.00045 0.00004 2.86846 R5 2.88501 0.00004 -0.00020 0.00049 0.00028 2.88530 R6 2.86884 0.00003 -0.00054 0.00124 0.00069 2.86954 R7 2.80505 -0.00019 0.00093 -0.00246 -0.00153 2.80352 R8 2.06603 0.00006 -0.00018 0.00053 0.00035 2.06638 R9 2.06264 0.00002 -0.00021 0.00050 0.00029 2.06294 R10 2.88287 -0.00008 -0.00017 0.00013 -0.00004 2.88283 R11 2.06299 0.00003 -0.00022 0.00056 0.00034 2.06332 R12 2.06362 0.00013 -0.00015 0.00061 0.00047 2.06409 R13 2.87952 -0.00006 -0.00027 0.00042 0.00015 2.87967 R14 2.06167 0.00006 -0.00017 0.00053 0.00035 2.06203 R15 2.06148 0.00006 -0.00018 0.00052 0.00034 2.06182 R16 2.05900 0.00007 -0.00011 0.00041 0.00029 2.05929 R17 2.05776 0.00003 -0.00015 0.00040 0.00025 2.05801 R18 2.05608 0.00007 -0.00016 0.00051 0.00034 2.05642 R19 2.05885 0.00009 -0.00014 0.00051 0.00036 2.05921 R20 2.45020 0.00056 0.00044 -0.00023 0.00020 2.45041 A1 1.89435 0.00005 -0.00001 0.00020 0.00019 1.89454 A2 1.89686 0.00002 0.00013 -0.00019 -0.00006 1.89680 A3 1.93546 -0.00003 -0.00022 0.00034 0.00012 1.93557 A4 1.88731 0.00006 0.00008 0.00015 0.00024 1.88755 A5 1.92138 -0.00008 -0.00002 -0.00038 -0.00040 1.92098 A6 1.92742 -0.00001 0.00004 -0.00012 -0.00008 1.92734 A7 1.97506 -0.00015 -0.00016 -0.00064 -0.00080 1.97426 A8 1.95597 0.00001 -0.00008 -0.00038 -0.00047 1.95551 A9 1.78739 0.00002 -0.00026 0.00071 0.00045 1.78784 A10 1.98024 0.00007 0.00050 -0.00088 -0.00038 1.97987 A11 1.86425 0.00014 0.00016 0.00115 0.00131 1.86556 A12 1.88568 -0.00009 -0.00024 0.00038 0.00014 1.88582 A13 1.88541 0.00001 -0.00006 -0.00024 -0.00030 1.88511 A14 1.88072 0.00001 0.00012 -0.00002 0.00010 1.88082 A15 2.01132 -0.00009 -0.00001 -0.00044 -0.00045 2.01087 A16 1.86470 0.00000 0.00015 -0.00004 0.00011 1.86481 A17 1.90791 0.00000 -0.00028 0.00024 -0.00004 1.90787 A18 1.90819 0.00008 0.00010 0.00051 0.00061 1.90881 A19 1.91731 0.00003 0.00011 -0.00002 0.00009 1.91739 A20 1.92238 0.00000 -0.00006 0.00000 -0.00006 1.92232 A21 1.94947 -0.00006 0.00002 -0.00029 -0.00028 1.94919 A22 1.86071 -0.00001 0.00016 -0.00026 -0.00010 1.86061 A23 1.90582 0.00001 -0.00013 0.00038 0.00024 1.90606 A24 1.90595 0.00002 -0.00008 0.00020 0.00012 1.90607 A25 1.93714 0.00001 -0.00011 0.00032 0.00021 1.93735 A26 1.93635 -0.00001 -0.00015 0.00028 0.00013 1.93648 A27 1.94256 -0.00004 0.00003 -0.00030 -0.00027 1.94229 A28 1.87872 0.00001 0.00009 -0.00013 -0.00004 1.87868 A29 1.88307 0.00001 0.00007 -0.00010 -0.00003 1.88304 A30 1.88349 0.00002 0.00008 -0.00008 0.00000 1.88349 A31 1.91802 0.00003 -0.00002 0.00025 0.00023 1.91825 A32 1.93386 -0.00008 -0.00028 0.00019 -0.00009 1.93377 A33 1.92464 -0.00002 0.00005 -0.00023 -0.00018 1.92446 A34 1.89888 0.00003 0.00009 0.00001 0.00010 1.89899 A35 1.88808 0.00000 0.00002 0.00007 0.00009 1.88817 A36 1.89951 0.00003 0.00015 -0.00029 -0.00015 1.89936 A37 1.98081 0.00003 0.00023 -0.00051 -0.00028 1.98053 D1 0.90940 0.00004 0.00061 0.00028 0.00089 0.91029 D2 -3.10759 0.00003 0.00111 -0.00186 -0.00076 -3.10835 D3 -1.09076 -0.00007 0.00065 -0.00119 -0.00055 -1.09130 D4 -1.18724 0.00005 0.00078 0.00006 0.00084 -1.18640 D5 1.07895 0.00003 0.00127 -0.00208 -0.00081 1.07814 D6 3.09579 -0.00006 0.00081 -0.00141 -0.00060 3.09518 D7 3.01317 0.00004 0.00066 0.00019 0.00085 3.01401 D8 -1.00382 0.00003 0.00115 -0.00195 -0.00080 -1.00463 D9 1.01301 -0.00007 0.00069 -0.00129 -0.00059 1.01242 D10 -0.96742 -0.00003 -0.00190 -0.00221 -0.00412 -0.97154 D11 -2.97618 -0.00004 -0.00211 -0.00203 -0.00414 -2.98032 D12 1.17140 -0.00008 -0.00233 -0.00238 -0.00471 1.16669 D13 3.06193 0.00002 -0.00210 -0.00030 -0.00239 3.05954 D14 1.05317 0.00001 -0.00231 -0.00011 -0.00242 1.05075 D15 -1.08243 -0.00003 -0.00252 -0.00047 -0.00299 -1.08542 D16 0.98612 0.00000 -0.00220 -0.00101 -0.00322 0.98290 D17 -1.02264 -0.00001 -0.00241 -0.00083 -0.00324 -1.02588 D18 3.12494 -0.00005 -0.00262 -0.00119 -0.00381 3.12113 D19 -1.07131 0.00004 0.00000 0.00158 0.00158 -1.06974 D20 3.11278 0.00003 0.00007 0.00128 0.00135 3.11414 D21 1.00857 0.00006 0.00004 0.00168 0.00172 1.01029 D22 1.19219 -0.00009 0.00015 -0.00045 -0.00030 1.19190 D23 -0.90689 -0.00010 0.00022 -0.00074 -0.00052 -0.90741 D24 -3.01111 -0.00008 0.00019 -0.00034 -0.00015 -3.01126 D25 -3.02752 0.00006 0.00049 0.00071 0.00120 -3.02632 D26 1.15658 0.00005 0.00056 0.00042 0.00098 1.15755 D27 -0.94764 0.00008 0.00053 0.00082 0.00134 -0.94630 D28 -3.09207 0.00005 0.00196 0.01538 0.01734 -3.07473 D29 1.11140 0.00015 0.00220 0.01528 0.01748 1.12888 D30 -1.02486 0.00003 0.00164 0.01545 0.01709 -1.00777 D31 1.03674 0.00004 0.00178 0.00081 0.00259 1.03933 D32 -1.00777 0.00003 0.00156 0.00114 0.00270 -1.00507 D33 -3.12893 0.00004 0.00170 0.00108 0.00277 -3.12616 D34 -3.11970 -0.00001 0.00148 0.00037 0.00185 -3.11785 D35 1.11898 -0.00002 0.00125 0.00070 0.00195 1.12094 D36 -1.00219 -0.00001 0.00139 0.00064 0.00203 -1.00016 D37 -1.08408 0.00003 0.00156 0.00075 0.00231 -1.08177 D38 -3.12859 0.00002 0.00133 0.00108 0.00241 -3.12617 D39 1.03343 0.00003 0.00147 0.00102 0.00249 1.03592 D40 1.04938 -0.00001 -0.00022 -0.00012 -0.00034 1.04904 D41 -1.03860 -0.00002 -0.00017 -0.00034 -0.00052 -1.03912 D42 -3.13620 -0.00001 -0.00019 -0.00023 -0.00042 -3.13662 D43 -3.10965 0.00000 -0.00017 -0.00008 -0.00025 -3.10990 D44 1.08555 -0.00001 -0.00012 -0.00030 -0.00042 1.08513 D45 -1.01205 0.00000 -0.00014 -0.00019 -0.00033 -1.01237 D46 -1.08127 0.00001 -0.00010 -0.00006 -0.00016 -1.08143 D47 3.11394 0.00001 -0.00005 -0.00029 -0.00034 3.11360 D48 1.01634 0.00001 -0.00006 -0.00018 -0.00024 1.01609 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.027806 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-3.520732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601166 1.492081 -1.842503 2 6 0 -0.784291 1.650865 -0.780127 3 1 0 -0.056488 2.369248 -0.406834 4 1 0 -1.778226 2.079954 -0.657694 5 6 0 -0.671434 0.347428 -0.010443 6 6 0 0.634020 -0.396998 -0.280329 7 1 0 0.717184 -0.553331 -1.359376 8 1 0 0.554782 -1.384940 0.177284 9 6 0 1.894432 0.296203 0.227670 10 1 0 1.831233 0.435068 1.308820 11 1 0 1.978040 1.293135 -0.210723 12 6 0 3.148787 -0.503572 -0.102625 13 1 0 3.257922 -0.632333 -1.180668 14 1 0 3.107599 -1.497048 0.346533 15 1 0 4.044503 -0.005268 0.267377 16 6 0 -0.967686 0.530875 1.467531 17 1 0 -0.249179 1.221372 1.906839 18 1 0 -0.908194 -0.419440 1.994376 19 1 0 -1.965762 0.946498 1.603630 20 8 0 -1.762021 -0.467289 -0.600186 21 8 0 -1.909467 -1.622831 -0.030616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089674 0.000000 3 H 1.768401 1.088632 0.000000 4 H 1.770546 1.089502 1.763804 0.000000 5 C 2.161391 1.517925 2.150126 2.155358 0.000000 6 C 2.744939 2.540697 2.853931 3.478020 1.526833 7 H 2.480962 2.729182 3.169760 3.695080 2.135240 8 H 3.700406 3.453384 3.848217 4.259766 2.130715 9 C 3.455973 3.166437 2.916539 4.177805 2.577400 10 H 4.118820 3.561296 3.201252 4.427304 2.830455 11 H 3.058527 2.843003 2.309932 3.863729 2.820317 12 C 4.590420 4.535384 4.315024 5.590900 3.914944 13 H 4.454630 4.659712 4.538020 5.743935 4.215353 14 H 5.242300 5.130840 5.052450 6.137971 4.220262 15 H 5.317507 5.211265 4.786545 6.253645 4.737260 16 C 3.466205 2.517931 2.779055 2.751945 1.518494 17 H 3.775545 2.773191 2.589948 3.106763 2.148963 18 H 4.297653 3.464012 3.777301 3.746652 2.159500 19 H 3.746414 2.752145 3.116330 2.536431 2.153927 20 O 2.594237 2.339852 3.315445 2.547943 1.483557 21 O 3.833702 3.541874 4.417213 3.757801 2.327027 6 7 8 9 10 6 C 0.000000 7 H 1.093480 0.000000 8 H 1.091658 1.754785 0.000000 9 C 1.525526 2.150892 2.150220 0.000000 10 H 2.156629 3.055701 2.494420 1.091862 0.000000 11 H 2.160505 2.513682 3.057499 1.092269 1.751240 12 C 2.523290 2.737625 2.753910 1.523858 2.146899 13 H 2.784037 2.548240 3.117278 2.169033 3.061428 14 H 2.778787 3.084608 2.560876 2.168329 2.507624 15 H 3.476324 3.744028 3.753633 2.171466 2.485370 16 C 2.545864 3.464923 2.766404 3.127946 2.805052 17 H 2.860570 3.840779 3.229640 2.875868 2.303045 18 H 2.748310 3.729267 2.524740 3.389412 2.950362 19 H 3.480395 4.269320 3.717958 4.149367 3.842609 20 O 2.418318 2.594269 2.610387 3.825953 4.167736 21 O 2.834493 3.131890 2.484419 4.268379 4.474581 11 12 13 14 15 11 H 0.000000 12 C 2.147205 0.000000 13 H 2.507253 1.091177 0.000000 14 H 3.061300 1.091070 1.761441 0.000000 15 H 2.486905 1.089732 1.763166 1.763366 0.000000 16 C 3.474893 4.525574 5.120721 4.687969 5.181684 17 H 3.074041 4.308080 5.026797 4.592637 4.756909 18 H 4.015685 4.567668 5.242400 4.472496 5.261489 19 H 4.354952 5.583245 6.126329 5.769766 6.230145 20 O 4.151967 4.936083 5.056089 5.066545 5.889129 21 O 4.862922 5.181107 5.385687 5.032794 6.176979 16 17 18 19 20 16 C 0.000000 17 H 1.089050 0.000000 18 H 1.088211 1.770375 0.000000 19 H 1.089689 1.764694 1.771135 0.000000 20 O 2.429558 3.380153 2.731860 2.626235 0.000000 21 O 2.787444 3.820965 2.559549 3.045551 1.296699 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597720 1.497652 -1.837838 2 6 0 -0.780500 1.653280 -0.774936 3 1 0 -0.050582 2.368159 -0.399054 4 1 0 -1.773153 2.084934 -0.651124 5 6 0 -0.671672 0.346832 -0.009791 6 6 0 0.631566 -0.400581 -0.282120 7 1 0 0.714397 -0.553399 -1.361696 8 1 0 0.549292 -1.389870 0.172034 9 6 0 1.893998 0.287040 0.228442 10 1 0 1.831080 0.422323 1.310063 11 1 0 1.980667 1.285238 -0.206461 12 6 0 3.145978 -0.515357 -0.104495 13 1 0 3.254862 -0.640684 -1.182968 14 1 0 3.101737 -1.510264 0.341189 15 1 0 4.043144 -0.021049 0.267348 16 6 0 -0.967558 0.526014 1.468779 17 1 0 -0.247029 1.212804 1.910577 18 1 0 -0.910999 -0.426309 1.992312 19 1 0 -1.964394 0.944167 1.606211 20 8 0 -1.764635 -0.462531 -0.602501 21 8 0 -1.915637 -1.619603 -0.036983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9708147 1.2261929 1.0936815 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.0375881928 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.0237643598 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002245 0.000438 0.001213 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824149389 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000008135 -0.000013321 0.000043706 2 6 0.000013337 0.000024050 0.000041349 3 1 -0.000015754 -0.000031973 -0.000022478 4 1 0.000048411 -0.000033836 0.000000853 5 6 -0.000189209 0.000052994 0.000163902 6 6 -0.000008021 -0.000042156 -0.000068405 7 1 0.000012211 0.000008915 0.000052770 8 1 -0.000017374 0.000021608 0.000014740 9 6 0.000011643 -0.000031385 0.000003403 10 1 0.000027935 -0.000037245 -0.000080188 11 1 -0.000004909 -0.000070863 0.000004946 12 6 -0.000013509 0.000001879 -0.000003246 13 1 -0.000024124 0.000018281 0.000058809 14 1 -0.000014987 0.000061231 -0.000013783 15 1 -0.000024982 -0.000010572 -0.000006476 16 6 0.000082615 0.000086777 0.000059159 17 1 -0.000046077 -0.000016439 -0.000062407 18 1 -0.000001751 0.000091359 -0.000074202 19 1 0.000030333 -0.000022647 -0.000017671 20 8 0.000153516 0.000498627 -0.000221712 21 8 -0.000011167 -0.000555285 0.000126931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555285 RMS 0.000112396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552239 RMS 0.000074031 Search for a local minimum. Step number 5 out of a maximum of 115 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= -6.72D-07 DEPred=-3.52D-06 R= 1.91D-01 Trust test= 1.91D-01 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00275 0.00310 0.00314 0.00391 0.00420 Eigenvalues --- 0.00741 0.02940 0.03301 0.03565 0.04771 Eigenvalues --- 0.04823 0.05447 0.05496 0.05582 0.05604 Eigenvalues --- 0.05701 0.05734 0.06367 0.07860 0.08171 Eigenvalues --- 0.08677 0.12082 0.12483 0.15616 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16031 0.16239 0.17255 0.17866 0.19547 Eigenvalues --- 0.21987 0.22612 0.27541 0.28877 0.29221 Eigenvalues --- 0.29688 0.30523 0.33266 0.33814 0.33920 Eigenvalues --- 0.33971 0.33987 0.34043 0.34078 0.34148 Eigenvalues --- 0.34202 0.34214 0.34232 0.34374 0.34641 Eigenvalues --- 0.37341 0.61762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.11978951D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52289 0.40780 0.06224 0.00706 Iteration 1 RMS(Cart)= 0.00272173 RMS(Int)= 0.00001111 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00004 -0.00017 0.00018 0.00001 2.05920 R2 2.05722 -0.00004 -0.00018 0.00022 0.00005 2.05726 R3 2.05886 -0.00006 -0.00023 0.00026 0.00003 2.05889 R4 2.86846 -0.00008 -0.00015 0.00001 -0.00015 2.86832 R5 2.88530 0.00000 -0.00022 0.00030 0.00008 2.88537 R6 2.86954 -0.00009 -0.00051 0.00053 0.00003 2.86956 R7 2.80352 -0.00004 0.00103 -0.00140 -0.00037 2.80315 R8 2.06638 -0.00005 -0.00022 0.00024 0.00002 2.06640 R9 2.06294 -0.00001 -0.00020 0.00026 0.00006 2.06299 R10 2.88283 -0.00008 -0.00004 -0.00009 -0.00013 2.88269 R11 2.06332 -0.00009 -0.00022 0.00019 -0.00003 2.06329 R12 2.06409 -0.00007 -0.00026 0.00030 0.00004 2.06413 R13 2.87967 -0.00011 -0.00016 0.00001 -0.00014 2.87953 R14 2.06203 -0.00006 -0.00022 0.00023 0.00001 2.06203 R15 2.06182 -0.00006 -0.00021 0.00022 0.00001 2.06183 R16 2.05929 -0.00003 -0.00017 0.00022 0.00005 2.05934 R17 2.05801 -0.00007 -0.00016 0.00014 -0.00002 2.05798 R18 2.05642 -0.00011 -0.00021 0.00015 -0.00006 2.05636 R19 2.05921 -0.00004 -0.00021 0.00026 0.00005 2.05926 R20 2.45041 0.00055 0.00006 0.00050 0.00056 2.45097 A1 1.89454 0.00001 -0.00009 0.00016 0.00007 1.89460 A2 1.89680 0.00002 0.00007 -0.00005 0.00002 1.89682 A3 1.93557 -0.00003 -0.00013 0.00004 -0.00008 1.93549 A4 1.88755 0.00001 -0.00008 0.00022 0.00014 1.88769 A5 1.92098 0.00001 0.00017 -0.00026 -0.00008 1.92090 A6 1.92734 -0.00002 0.00005 -0.00011 -0.00006 1.92728 A7 1.97426 0.00007 0.00034 -0.00058 -0.00024 1.97402 A8 1.95551 -0.00012 0.00021 -0.00057 -0.00036 1.95514 A9 1.78784 0.00002 -0.00030 0.00039 0.00009 1.78793 A10 1.97987 0.00005 0.00033 -0.00022 0.00011 1.97997 A11 1.86556 -0.00015 -0.00058 0.00035 -0.00024 1.86532 A12 1.88582 0.00014 -0.00014 0.00085 0.00071 1.88653 A13 1.88511 -0.00001 0.00013 -0.00021 -0.00009 1.88502 A14 1.88082 -0.00004 -0.00001 -0.00006 -0.00007 1.88075 A15 2.01087 0.00007 0.00018 -0.00014 0.00004 2.01091 A16 1.86481 0.00002 0.00000 0.00007 0.00008 1.86488 A17 1.90787 -0.00004 -0.00006 -0.00008 -0.00014 1.90774 A18 1.90881 -0.00001 -0.00025 0.00044 0.00018 1.90899 A19 1.91739 0.00001 -0.00001 0.00012 0.00011 1.91750 A20 1.92232 -0.00001 0.00001 -0.00008 -0.00008 1.92224 A21 1.94919 0.00002 0.00013 -0.00018 -0.00006 1.94914 A22 1.86061 0.00002 0.00010 0.00000 0.00010 1.86071 A23 1.90606 -0.00002 -0.00015 0.00012 -0.00003 1.90603 A24 1.90607 -0.00001 -0.00008 0.00004 -0.00004 1.90603 A25 1.93735 -0.00003 -0.00013 0.00011 -0.00002 1.93733 A26 1.93648 -0.00002 -0.00010 0.00006 -0.00005 1.93643 A27 1.94229 0.00000 0.00013 -0.00019 -0.00006 1.94222 A28 1.87868 0.00002 0.00005 0.00001 0.00006 1.87874 A29 1.88304 0.00001 0.00004 0.00000 0.00004 1.88309 A30 1.88349 0.00001 0.00003 0.00002 0.00004 1.88353 A31 1.91825 -0.00004 -0.00012 0.00008 -0.00005 1.91820 A32 1.93377 -0.00002 -0.00005 -0.00005 -0.00009 1.93368 A33 1.92446 -0.00001 0.00010 -0.00019 -0.00009 1.92437 A34 1.89899 0.00004 -0.00002 0.00019 0.00017 1.89915 A35 1.88817 0.00002 -0.00003 0.00008 0.00005 1.88823 A36 1.89936 0.00001 0.00012 -0.00011 0.00001 1.89938 A37 1.98053 0.00011 0.00015 0.00001 0.00016 1.98069 D1 0.91029 -0.00005 -0.00023 0.00074 0.00052 0.91081 D2 -3.10835 -0.00003 0.00072 -0.00058 0.00014 -3.10821 D3 -1.09130 0.00009 0.00048 0.00037 0.00085 -1.09045 D4 -1.18640 -0.00005 -0.00014 0.00069 0.00054 -1.18586 D5 1.07814 -0.00003 0.00080 -0.00064 0.00016 1.07830 D6 3.09518 0.00010 0.00056 0.00031 0.00087 3.09606 D7 3.01401 -0.00006 -0.00019 0.00064 0.00045 3.01447 D8 -1.00463 -0.00003 0.00076 -0.00069 0.00007 -1.00456 D9 1.01242 0.00009 0.00052 0.00026 0.00078 1.01320 D10 -0.97154 -0.00001 0.00143 -0.00332 -0.00189 -0.97343 D11 -2.98032 -0.00001 0.00137 -0.00326 -0.00190 -2.98222 D12 1.16669 -0.00002 0.00158 -0.00369 -0.00211 1.16459 D13 3.05954 0.00005 0.00053 -0.00179 -0.00126 3.05828 D14 1.05075 0.00006 0.00047 -0.00173 -0.00127 1.04949 D15 -1.08542 0.00005 0.00068 -0.00216 -0.00147 -1.08689 D16 0.98290 -0.00005 0.00090 -0.00294 -0.00204 0.98086 D17 -1.02588 -0.00004 0.00084 -0.00288 -0.00205 -1.02793 D18 3.12113 -0.00005 0.00105 -0.00331 -0.00226 3.11887 D19 -1.06974 0.00002 -0.00080 0.00235 0.00155 -1.06819 D20 3.11414 0.00001 -0.00067 0.00210 0.00142 3.11556 D21 1.01029 0.00001 -0.00085 0.00238 0.00153 1.01181 D22 1.19190 0.00005 0.00015 0.00083 0.00098 1.19288 D23 -0.90741 0.00004 0.00028 0.00058 0.00086 -0.90655 D24 -3.01126 0.00004 0.00010 0.00086 0.00096 -3.01030 D25 -3.02632 -0.00002 -0.00048 0.00170 0.00122 -3.02510 D26 1.15755 -0.00003 -0.00034 0.00144 0.00110 1.15865 D27 -0.94630 -0.00003 -0.00053 0.00173 0.00120 -0.94509 D28 -3.07473 -0.00007 -0.00770 -0.00342 -0.01112 -3.08584 D29 1.12888 -0.00009 -0.00769 -0.00310 -0.01079 1.11809 D30 -1.00777 -0.00014 -0.00767 -0.00352 -0.01118 -1.01895 D31 1.03933 0.00001 -0.00071 0.00227 0.00156 1.04089 D32 -1.00507 -0.00001 -0.00083 0.00225 0.00142 -1.00365 D33 -3.12616 0.00000 -0.00083 0.00238 0.00156 -3.12460 D34 -3.11785 0.00002 -0.00046 0.00183 0.00137 -3.11648 D35 1.12094 0.00000 -0.00058 0.00181 0.00123 1.12216 D36 -1.00016 0.00001 -0.00057 0.00194 0.00137 -0.99879 D37 -1.08177 0.00001 -0.00063 0.00212 0.00149 -1.08029 D38 -3.12617 0.00000 -0.00075 0.00210 0.00135 -3.12483 D39 1.03592 0.00000 -0.00074 0.00223 0.00149 1.03741 D40 1.04904 -0.00001 0.00009 -0.00033 -0.00024 1.04880 D41 -1.03912 -0.00001 0.00019 -0.00045 -0.00026 -1.03938 D42 -3.13662 -0.00001 0.00014 -0.00038 -0.00024 -3.13686 D43 -3.10990 0.00000 0.00006 -0.00022 -0.00016 -3.11006 D44 1.08513 0.00000 0.00016 -0.00034 -0.00018 1.08495 D45 -1.01237 0.00000 0.00011 -0.00027 -0.00016 -1.01254 D46 -1.08143 0.00000 0.00005 -0.00013 -0.00008 -1.08151 D47 3.11360 0.00000 0.00015 -0.00025 -0.00010 3.11350 D48 1.01609 0.00000 0.00010 -0.00018 -0.00008 1.01601 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.015837 0.001800 NO RMS Displacement 0.002723 0.001200 NO Predicted change in Energy=-2.139587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.600002 1.491801 -1.841558 2 6 0 -0.783241 1.651015 -0.779260 3 1 0 -0.054709 2.368625 -0.405831 4 1 0 -1.776802 2.081101 -0.657158 5 6 0 -0.671971 0.347634 -0.009403 6 6 0 0.633215 -0.397619 -0.278537 7 1 0 0.715889 -0.555675 -1.357382 8 1 0 0.553779 -1.384804 0.180742 9 6 0 1.893999 0.296108 0.227607 10 1 0 1.832140 0.435558 1.308742 11 1 0 1.976859 1.292788 -0.211550 12 6 0 3.148045 -0.503560 -0.103773 13 1 0 3.255762 -0.633037 -1.181878 14 1 0 3.107654 -1.496714 0.346177 15 1 0 4.044114 -0.004719 0.264724 16 6 0 -0.968678 0.532109 1.468365 17 1 0 -0.250577 1.223269 1.907261 18 1 0 -0.908992 -0.417802 1.995847 19 1 0 -1.967003 0.947420 1.603797 20 8 0 -1.762315 -0.466435 -0.599997 21 8 0 -1.902578 -1.627385 -0.038996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089680 0.000000 3 H 1.768467 1.088657 0.000000 4 H 1.770575 1.089516 1.763927 0.000000 5 C 2.161270 1.517848 2.150017 2.155260 0.000000 6 C 2.744771 2.540467 2.853340 3.477871 1.526875 7 H 2.481563 2.729670 3.170300 3.695458 2.135221 8 H 3.700779 3.453321 3.847409 4.259834 2.130718 9 C 3.454152 3.164991 2.914452 4.176576 2.577408 10 H 4.117688 3.560521 3.199486 4.426854 2.831221 11 H 3.055608 2.840559 2.307041 3.861344 2.819660 12 C 4.587943 4.533595 4.312577 5.589349 3.914839 13 H 4.451632 4.657525 4.535575 5.741827 4.214677 14 H 5.240622 5.129705 5.050436 6.137210 4.220619 15 H 5.314490 5.209099 4.783592 6.251686 4.737168 16 C 3.465908 2.517570 2.778622 2.751416 1.518507 17 H 3.774632 2.772020 2.588551 3.105074 2.148933 18 H 4.297410 3.463674 3.776511 3.746471 2.159421 19 H 3.746400 2.752326 3.116937 2.536401 2.153895 20 O 2.593672 2.339726 3.315296 2.548219 1.483361 21 O 3.830830 3.542431 4.417837 3.761757 2.327223 6 7 8 9 10 6 C 0.000000 7 H 1.093492 0.000000 8 H 1.091688 1.754868 0.000000 9 C 1.525455 2.150737 2.150314 0.000000 10 H 2.156631 3.055614 2.494055 1.091845 0.000000 11 H 2.160403 2.513920 3.057540 1.092290 1.751307 12 C 2.523120 2.736720 2.754589 1.523783 2.146799 13 H 2.783738 2.547105 3.118109 2.168953 3.061337 14 H 2.778691 3.083538 2.561674 2.168231 2.507417 15 H 3.476166 3.743242 3.754215 2.171375 2.485286 16 C 2.546001 3.464951 2.765936 3.128912 2.807024 17 H 2.861132 3.841432 3.229536 2.877511 2.305737 18 H 2.748023 3.728725 2.523766 3.390147 2.951972 19 H 3.480437 4.269167 3.717350 4.150353 3.844807 20 O 2.417982 2.592892 2.610986 3.825576 4.168571 21 O 2.828418 3.121389 2.478067 4.264375 4.474399 11 12 13 14 15 11 H 0.000000 12 C 2.147128 0.000000 13 H 2.507176 1.091182 0.000000 14 H 3.061222 1.091073 1.761484 0.000000 15 H 2.486746 1.089757 1.763218 1.763417 0.000000 16 C 3.475189 4.526769 5.121254 4.689553 5.183148 17 H 3.075006 4.310084 5.028227 4.594889 4.759228 18 H 4.015826 4.568950 5.243037 4.474249 5.263144 19 H 4.355320 5.584339 6.126589 5.771268 6.231629 20 O 4.150564 4.935510 5.054448 5.066885 5.888594 21 O 4.858726 5.174550 5.376186 5.026714 6.171583 16 17 18 19 20 16 C 0.000000 17 H 1.089037 0.000000 18 H 1.088178 1.770445 0.000000 19 H 1.089714 1.764738 1.771135 0.000000 20 O 2.430035 3.380355 2.732934 2.626326 0.000000 21 O 2.794230 3.826651 2.567273 3.054921 1.296997 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.598104 1.487685 -1.844053 2 6 0 -0.780628 1.649407 -0.782011 3 1 0 -0.049998 2.365678 -0.410113 4 1 0 -1.772951 2.082499 -0.660472 5 6 0 -0.672808 0.347170 -0.009732 6 6 0 0.630221 -0.402235 -0.277786 7 1 0 0.712179 -0.562550 -1.356353 8 1 0 0.548141 -1.388329 0.183369 9 6 0 1.893067 0.288914 0.226739 10 1 0 1.831873 0.430569 1.307625 11 1 0 1.978603 1.284531 -0.214313 12 6 0 3.144789 -0.514879 -0.103447 13 1 0 3.251871 -0.646684 -1.181333 14 1 0 3.101735 -1.507068 0.348381 15 1 0 4.042343 -0.017854 0.263889 16 6 0 -0.968624 0.535252 1.467760 17 1 0 -0.248482 1.225226 1.905178 18 1 0 -0.911461 -0.413828 1.997013 19 1 0 -1.965749 0.953608 1.602658 20 8 0 -1.765574 -0.464956 -0.598523 21 8 0 -1.908940 -1.624452 -0.035304 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9662210 1.2276651 1.0942050 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.0523773182 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.0385519171 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002220 0.000010 -0.000314 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -386.824151499 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0061 = 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 -0.000005183 -0.000002156 0.000050100 2 6 -0.000030527 0.000049677 0.000007341 3 1 -0.000055074 -0.000033426 -0.000027221 4 1 0.000055031 -0.000019760 -0.000008722 5 6 0.000025083 -0.000002434 0.000038642 6 6 0.000023823 -0.000036122 -0.000005354 7 1 -0.000002126 0.000012948 0.000057967 8 1 0.000016806 0.000068809 -0.000031088 9 6 -0.000004315 0.000005583 -0.000013665 10 1 0.000011704 -0.000018779 -0.000059202 11 1 0.000012011 -0.000082669 0.000021939 12 6 0.000025628 -0.000006207 0.000012261 13 1 -0.000020406 0.000016484 0.000064335 14 1 -0.000007575 0.000059818 -0.000021111 15 1 -0.000031350 -0.000025852 -0.000014604 16 6 -0.000034039 -0.000003507 -0.000020233 17 1 -0.000027700 -0.000036245 -0.000045028 18 1 -0.000002563 0.000036502 -0.000038486 19 1 0.000047693 -0.000018261 -0.000011149 20 8 0.000042743 0.000285793 -0.000094684 21 8 -0.000039666 -0.000250196 0.000137964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285793 RMS 0.000061483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288282 RMS 0.000039942 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.11D-06 DEPred=-2.14D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2363D-02 Trust test= 9.86D-01 RLast= 2.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00275 0.00311 0.00347 0.00392 0.00443 Eigenvalues --- 0.00803 0.03174 0.03402 0.03584 0.04780 Eigenvalues --- 0.04818 0.05448 0.05501 0.05579 0.05614 Eigenvalues --- 0.05701 0.05735 0.06407 0.08117 0.08312 Eigenvalues --- 0.08725 0.12086 0.12514 0.15881 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16021 Eigenvalues --- 0.16099 0.16154 0.17348 0.17896 0.20191 Eigenvalues --- 0.21999 0.22745 0.27496 0.28878 0.29227 Eigenvalues --- 0.29960 0.30482 0.33790 0.33900 0.33961 Eigenvalues --- 0.33985 0.34000 0.34042 0.34142 0.34183 Eigenvalues --- 0.34206 0.34213 0.34367 0.34481 0.36250 Eigenvalues --- 0.37002 0.53899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.64417722D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74126 0.10980 0.08768 0.04983 0.01143 Iteration 1 RMS(Cart)= 0.00083567 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 -0.00005 -0.00008 -0.00003 -0.00011 2.05909 R2 2.05726 -0.00007 -0.00007 -0.00007 -0.00014 2.05712 R3 2.05889 -0.00006 -0.00010 -0.00003 -0.00013 2.05876 R4 2.86832 -0.00001 -0.00011 0.00003 -0.00008 2.86824 R5 2.88537 0.00002 -0.00017 0.00021 0.00004 2.88542 R6 2.86956 -0.00011 -0.00029 -0.00003 -0.00032 2.86925 R7 2.80315 -0.00004 0.00061 -0.00064 -0.00003 2.80312 R8 2.06640 -0.00006 -0.00010 -0.00003 -0.00013 2.06627 R9 2.06299 -0.00008 -0.00011 -0.00006 -0.00017 2.06283 R10 2.88269 -0.00004 -0.00003 -0.00009 -0.00012 2.88257 R11 2.06329 -0.00006 -0.00009 -0.00006 -0.00015 2.06314 R12 2.06413 -0.00008 -0.00011 -0.00007 -0.00018 2.06394 R13 2.87953 -0.00006 -0.00006 -0.00012 -0.00018 2.87935 R14 2.06203 -0.00007 -0.00009 -0.00006 -0.00015 2.06188 R15 2.06183 -0.00006 -0.00009 -0.00005 -0.00015 2.06168 R16 2.05934 -0.00004 -0.00008 -0.00001 -0.00009 2.05926 R17 2.05798 -0.00006 -0.00006 -0.00008 -0.00013 2.05785 R18 2.05636 -0.00005 -0.00007 -0.00005 -0.00012 2.05623 R19 2.05926 -0.00005 -0.00010 -0.00001 -0.00011 2.05915 R20 2.45097 0.00029 0.00000 0.00050 0.00050 2.45147 A1 1.89460 0.00000 -0.00004 0.00006 0.00002 1.89463 A2 1.89682 0.00000 0.00005 -0.00004 0.00001 1.89683 A3 1.93549 -0.00002 -0.00006 -0.00005 -0.00011 1.93538 A4 1.88769 -0.00001 -0.00003 0.00001 -0.00002 1.88767 A5 1.92090 0.00002 0.00005 0.00005 0.00010 1.92100 A6 1.92728 0.00000 0.00004 -0.00003 0.00000 1.92728 A7 1.97402 0.00002 0.00015 0.00008 0.00023 1.97425 A8 1.95514 -0.00001 0.00017 -0.00023 -0.00006 1.95508 A9 1.78793 -0.00001 -0.00017 0.00005 -0.00012 1.78781 A10 1.97997 0.00000 0.00015 -0.00007 0.00008 1.98005 A11 1.86532 0.00001 -0.00011 0.00013 0.00002 1.86534 A12 1.88653 -0.00002 -0.00027 0.00008 -0.00019 1.88634 A13 1.88502 -0.00001 0.00005 -0.00001 0.00004 1.88507 A14 1.88075 -0.00001 0.00003 -0.00010 -0.00007 1.88068 A15 2.01091 0.00005 -0.00002 0.00018 0.00016 2.01107 A16 1.86488 0.00001 0.00003 -0.00002 0.00001 1.86489 A17 1.90774 -0.00001 -0.00001 0.00002 0.00001 1.90775 A18 1.90899 -0.00003 -0.00009 -0.00007 -0.00016 1.90883 A19 1.91750 -0.00001 -0.00001 0.00001 0.00000 1.91750 A20 1.92224 0.00000 0.00001 0.00006 0.00007 1.92231 A21 1.94914 0.00003 0.00004 0.00004 0.00007 1.94921 A22 1.86071 0.00001 0.00004 0.00006 0.00010 1.86081 A23 1.90603 -0.00002 -0.00005 -0.00010 -0.00016 1.90587 A24 1.90603 -0.00002 -0.00002 -0.00007 -0.00009 1.90594 A25 1.93733 -0.00002 -0.00005 -0.00008 -0.00013 1.93719 A26 1.93643 -0.00001 -0.00004 -0.00004 -0.00008 1.93635 A27 1.94222 0.00002 0.00004 0.00004 0.00008 1.94230 A28 1.87874 0.00002 0.00002 0.00003 0.00006 1.87879 A29 1.88309 0.00001 0.00002 0.00003 0.00005 1.88313 A30 1.88353 0.00000 0.00002 0.00002 0.00004 1.88357 A31 1.91820 -0.00003 -0.00004 -0.00013 -0.00016 1.91804 A32 1.93368 -0.00002 -0.00005 -0.00006 -0.00011 1.93356 A33 1.92437 0.00000 0.00006 -0.00004 0.00002 1.92439 A34 1.89915 0.00002 -0.00003 0.00013 0.00011 1.89926 A35 1.88823 0.00001 0.00000 0.00009 0.00009 1.88831 A36 1.89938 0.00001 0.00006 0.00001 0.00007 1.89945 A37 1.98069 -0.00001 -0.00007 0.00003 -0.00004 1.98065 D1 0.91081 0.00000 -0.00006 -0.00020 -0.00026 0.91055 D2 -3.10821 0.00001 0.00043 -0.00044 0.00000 -3.10821 D3 -1.09045 -0.00002 0.00010 -0.00042 -0.00031 -1.09077 D4 -1.18586 0.00000 -0.00001 -0.00028 -0.00028 -1.18614 D5 1.07830 0.00001 0.00049 -0.00051 -0.00002 1.07828 D6 3.09606 -0.00002 0.00016 -0.00049 -0.00033 3.09572 D7 3.01447 0.00000 -0.00002 -0.00030 -0.00032 3.01415 D8 -1.00456 0.00001 0.00048 -0.00054 -0.00006 -1.00462 D9 1.01320 -0.00002 0.00014 -0.00052 -0.00037 1.01283 D10 -0.97343 0.00000 0.00069 0.00030 0.00099 -0.97243 D11 -2.98222 0.00000 0.00061 0.00039 0.00099 -2.98123 D12 1.16459 0.00001 0.00071 0.00044 0.00115 1.16573 D13 3.05828 -0.00001 0.00017 0.00063 0.00080 3.05908 D14 1.04949 -0.00001 0.00009 0.00071 0.00080 1.05029 D15 -1.08689 0.00000 0.00019 0.00076 0.00096 -1.08593 D16 0.98086 0.00001 0.00049 0.00048 0.00097 0.98183 D17 -1.02793 0.00001 0.00041 0.00056 0.00097 -1.02696 D18 3.11887 0.00002 0.00051 0.00062 0.00113 3.12000 D19 -1.06819 -0.00002 -0.00076 0.00043 -0.00033 -1.06852 D20 3.11556 -0.00001 -0.00067 0.00039 -0.00028 3.11528 D21 1.01181 -0.00002 -0.00076 0.00045 -0.00031 1.01151 D22 1.19288 0.00000 -0.00027 0.00027 0.00001 1.19289 D23 -0.90655 0.00001 -0.00017 0.00023 0.00006 -0.90650 D24 -3.01030 0.00001 -0.00026 0.00029 0.00003 -3.01027 D25 -3.02510 0.00001 -0.00049 0.00045 -0.00004 -3.02514 D26 1.15865 0.00001 -0.00040 0.00040 0.00001 1.15866 D27 -0.94509 0.00001 -0.00048 0.00046 -0.00002 -0.94512 D28 -3.08584 0.00003 0.00077 0.00038 0.00115 -3.08469 D29 1.11809 0.00000 0.00074 0.00021 0.00095 1.11904 D30 -1.01895 0.00001 0.00077 0.00018 0.00094 -1.01800 D31 1.04089 0.00000 -0.00035 -0.00047 -0.00081 1.04008 D32 -1.00365 -0.00001 -0.00039 -0.00059 -0.00098 -1.00463 D33 -3.12460 -0.00001 -0.00040 -0.00057 -0.00096 -3.12557 D34 -3.11648 0.00001 -0.00029 -0.00034 -0.00063 -3.11712 D35 1.12216 0.00000 -0.00034 -0.00046 -0.00080 1.12136 D36 -0.99879 0.00000 -0.00034 -0.00044 -0.00079 -0.99958 D37 -1.08029 0.00000 -0.00031 -0.00040 -0.00071 -1.08100 D38 -3.12483 -0.00001 -0.00036 -0.00052 -0.00088 -3.12570 D39 1.03741 -0.00001 -0.00036 -0.00050 -0.00086 1.03655 D40 1.04880 0.00000 0.00005 0.00008 0.00013 1.04893 D41 -1.03938 0.00001 0.00008 0.00011 0.00019 -1.03919 D42 -3.13686 0.00000 0.00007 0.00008 0.00015 -3.13672 D43 -3.11006 0.00000 0.00002 0.00004 0.00007 -3.10999 D44 1.08495 0.00001 0.00005 0.00008 0.00013 1.08508 D45 -1.01254 0.00000 0.00004 0.00005 0.00009 -1.01245 D46 -1.08151 -0.00001 0.00003 0.00002 0.00005 -1.08145 D47 3.11350 0.00000 0.00006 0.00006 0.00012 3.11362 D48 1.01601 -0.00001 0.00005 0.00003 0.00008 1.01609 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.585352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601078 1.491925 -1.841642 2 6 0 -0.784085 1.651118 -0.779362 3 1 0 -0.055944 2.369164 -0.406225 4 1 0 -1.777808 2.080580 -0.657000 5 6 0 -0.671835 0.347818 -0.009591 6 6 0 0.633453 -0.397124 -0.279212 7 1 0 0.716243 -0.554371 -1.358095 8 1 0 0.554013 -1.384567 0.179304 9 6 0 1.894208 0.296020 0.227612 10 1 0 1.831938 0.435231 1.308675 11 1 0 1.977748 1.292630 -0.211334 12 6 0 3.148083 -0.503984 -0.103159 13 1 0 3.256270 -0.633195 -1.181168 14 1 0 3.106958 -1.497151 0.346509 15 1 0 4.044120 -0.005639 0.265950 16 6 0 -0.968166 0.532160 1.468097 17 1 0 -0.250084 1.223453 1.906638 18 1 0 -0.908042 -0.417744 1.995408 19 1 0 -1.966505 0.947185 1.603819 20 8 0 -1.762219 -0.466552 -0.599657 21 8 0 -1.902680 -1.627280 -0.037630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089621 0.000000 3 H 1.768372 1.088582 0.000000 4 H 1.770476 1.089448 1.763798 0.000000 5 C 2.161111 1.517807 2.149996 2.155175 0.000000 6 C 2.744770 2.540641 2.853726 3.477919 1.526896 7 H 2.481225 2.729486 3.170077 3.695239 2.135221 8 H 3.700360 3.453249 3.847778 4.259582 2.130620 9 C 3.455207 3.165998 2.915952 4.177427 2.577504 10 H 4.118333 3.561159 3.200794 4.427337 2.830962 11 H 3.057445 2.842339 2.309289 3.863119 2.820224 12 C 4.589356 4.534717 4.314235 5.590270 3.914856 13 H 4.453256 4.658755 4.537120 5.742932 4.214853 14 H 5.241384 5.130243 5.051629 6.137437 4.220189 15 H 5.316249 5.210478 4.785608 6.252919 4.737203 16 C 3.465585 2.517345 2.778457 2.751211 1.518340 17 H 3.774239 2.771759 2.588374 3.104971 2.148614 18 H 4.296977 3.463365 3.776344 3.746115 2.159143 19 H 3.745975 2.751942 3.116495 2.536038 2.153718 20 O 2.593532 2.339565 3.315129 2.547825 1.483346 21 O 3.831196 3.542501 4.417902 3.761307 2.327397 6 7 8 9 10 6 C 0.000000 7 H 1.093421 0.000000 8 H 1.091600 1.754748 0.000000 9 C 1.525393 2.150636 2.150076 0.000000 10 H 2.156518 3.055446 2.494040 1.091767 0.000000 11 H 2.160326 2.513538 3.057287 1.092193 1.751234 12 C 2.523050 2.737015 2.753981 1.523686 2.146542 13 H 2.783599 2.547402 3.117312 2.168713 3.060976 14 H 2.778455 3.083834 2.560890 2.168031 2.507098 15 H 3.476077 3.743447 3.753638 2.171311 2.485034 16 C 2.545946 3.464844 2.766199 3.128538 2.806313 17 H 2.860917 3.840954 3.229864 2.877020 2.305139 18 H 2.747823 3.728666 2.524002 3.389272 2.950705 19 H 3.480338 4.269044 3.717435 4.150068 3.844135 20 O 2.418005 2.593398 2.610453 3.825618 4.168082 21 O 2.829066 3.123062 2.478167 4.264481 4.473686 11 12 13 14 15 11 H 0.000000 12 C 2.146906 0.000000 13 H 2.506790 1.091102 0.000000 14 H 3.060912 1.090997 1.761394 0.000000 15 H 2.486603 1.089712 1.763146 1.763341 0.000000 16 C 3.475229 4.526141 5.120792 4.688571 5.182413 17 H 3.074707 4.309392 5.027544 4.594063 4.758436 18 H 4.015330 4.567666 5.241999 4.472607 5.261632 19 H 4.355599 5.583787 6.126265 5.770237 6.231002 20 O 4.151250 4.935482 5.054815 5.066187 5.888573 21 O 4.859400 5.174582 5.376862 5.026030 6.171411 16 17 18 19 20 16 C 0.000000 17 H 1.088966 0.000000 18 H 1.088112 1.770400 0.000000 19 H 1.089654 1.764688 1.771078 0.000000 20 O 2.429723 3.379968 2.732464 2.625965 0.000000 21 O 2.793512 3.825955 2.566228 3.053899 1.297263 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.599534 1.489338 -1.842914 2 6 0 -0.781809 1.650055 -0.780737 3 1 0 -0.051677 2.366555 -0.408520 4 1 0 -1.774366 2.082244 -0.658508 5 6 0 -0.672753 0.347223 -0.009716 6 6 0 0.630496 -0.401407 -0.278986 7 1 0 0.712555 -0.559932 -1.357737 8 1 0 0.548600 -1.388187 0.180525 9 6 0 1.893215 0.288924 0.226788 10 1 0 1.831628 0.429361 1.307732 11 1 0 1.979241 1.284879 -0.213163 12 6 0 3.144889 -0.514693 -0.103562 13 1 0 3.252418 -0.645248 -1.181474 14 1 0 3.101290 -1.507306 0.347096 15 1 0 4.042339 -0.018339 0.264795 16 6 0 -0.968164 0.533795 1.467876 17 1 0 -0.248141 1.223632 1.905526 18 1 0 -0.910378 -0.415744 1.996104 19 1 0 -1.965370 0.951573 1.603480 20 8 0 -1.765445 -0.464862 -0.598662 21 8 0 -1.908786 -1.624664 -0.035453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9663920 1.2276490 1.0941497 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.0553821996 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.0415572852 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000361 -0.000060 -0.000081 Ang= -0.04 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) = -386.824151728 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0061 = 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 -0.000000606 0.000003813 0.000008404 2 6 0.000001280 0.000017037 -0.000013115 3 1 -0.000007489 -0.000007415 -0.000007912 4 1 0.000015076 -0.000005562 -0.000001183 5 6 -0.000016037 -0.000029039 0.000005836 6 6 0.000001694 -0.000001137 -0.000003106 7 1 -0.000002575 0.000002869 0.000013544 8 1 0.000000275 0.000014036 -0.000004453 9 6 -0.000010730 0.000008531 0.000004037 10 1 -0.000000341 -0.000001244 -0.000011838 11 1 -0.000001624 -0.000012659 0.000004669 12 6 0.000017597 -0.000006989 -0.000001775 13 1 -0.000000392 -0.000000027 0.000013032 14 1 0.000000015 0.000011530 -0.000004241 15 1 -0.000010712 -0.000009328 -0.000005237 16 6 -0.000003546 0.000000902 0.000011070 17 1 -0.000008030 -0.000006955 -0.000005559 18 1 -0.000001241 0.000010914 -0.000001626 19 1 0.000015519 -0.000005198 -0.000003429 20 8 0.000015085 0.000045290 -0.000015494 21 8 -0.000003217 -0.000029369 0.000018375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045290 RMS 0.000011547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034972 RMS 0.000006617 Search for a local minimum. Step number 7 out of a maximum of 115 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= -2.29D-07 DEPred=-2.59D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 4.47D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 1 1 1 0 Eigenvalues --- 0.00275 0.00311 0.00350 0.00392 0.00450 Eigenvalues --- 0.00801 0.03156 0.03406 0.03589 0.04789 Eigenvalues --- 0.04822 0.05448 0.05502 0.05583 0.05615 Eigenvalues --- 0.05702 0.05737 0.06400 0.08119 0.08422 Eigenvalues --- 0.08750 0.12087 0.12516 0.15852 0.15989 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16129 0.16315 0.17361 0.18141 0.20014 Eigenvalues --- 0.21932 0.22774 0.27552 0.28829 0.29251 Eigenvalues --- 0.30035 0.30894 0.33510 0.33841 0.33927 Eigenvalues --- 0.33972 0.33993 0.34040 0.34078 0.34147 Eigenvalues --- 0.34197 0.34207 0.34363 0.34393 0.34550 Eigenvalues --- 0.36719 0.50170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09895 -0.06911 -0.01106 -0.01897 0.00020 Iteration 1 RMS(Cart)= 0.00009003 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00001 -0.00001 -0.00002 -0.00003 2.05906 R2 2.05712 -0.00001 -0.00001 -0.00004 -0.00004 2.05708 R3 2.05876 -0.00002 0.00000 -0.00004 -0.00005 2.05871 R4 2.86824 0.00001 -0.00001 0.00006 0.00005 2.86829 R5 2.88542 -0.00001 0.00001 -0.00004 -0.00002 2.88539 R6 2.86925 0.00000 -0.00002 0.00003 0.00001 2.86926 R7 2.80312 -0.00002 -0.00004 -0.00007 -0.00011 2.80301 R8 2.06627 -0.00001 -0.00001 -0.00004 -0.00004 2.06622 R9 2.06283 -0.00001 -0.00001 -0.00004 -0.00005 2.06278 R10 2.88257 -0.00001 -0.00002 -0.00002 -0.00003 2.88254 R11 2.06314 -0.00001 -0.00001 -0.00003 -0.00004 2.06310 R12 2.06394 -0.00001 -0.00001 -0.00003 -0.00004 2.06390 R13 2.87935 0.00001 -0.00002 0.00004 0.00002 2.87937 R14 2.06188 -0.00001 -0.00001 -0.00003 -0.00004 2.06184 R15 2.06168 -0.00001 -0.00001 -0.00003 -0.00004 2.06164 R16 2.05926 -0.00001 0.00000 -0.00004 -0.00004 2.05921 R17 2.05785 -0.00001 -0.00001 -0.00003 -0.00004 2.05781 R18 2.05623 -0.00001 -0.00001 -0.00002 -0.00003 2.05620 R19 2.05915 -0.00002 0.00000 -0.00005 -0.00005 2.05910 R20 2.45147 0.00003 0.00007 0.00002 0.00009 2.45156 A1 1.89463 0.00000 0.00001 -0.00003 -0.00002 1.89460 A2 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A3 1.93538 0.00000 -0.00001 0.00004 0.00003 1.93541 A4 1.88767 0.00000 0.00001 -0.00001 -0.00001 1.88766 A5 1.92100 0.00000 0.00000 0.00002 0.00002 1.92102 A6 1.92728 0.00000 0.00000 -0.00001 -0.00002 1.92727 A7 1.97425 -0.00001 0.00000 -0.00007 -0.00007 1.97418 A8 1.95508 0.00001 -0.00003 0.00004 0.00002 1.95510 A9 1.78781 0.00000 0.00000 0.00000 -0.00001 1.78780 A10 1.98005 0.00000 0.00000 -0.00002 -0.00002 1.98004 A11 1.86534 0.00000 0.00002 0.00001 0.00003 1.86537 A12 1.88634 0.00000 0.00001 0.00005 0.00005 1.88639 A13 1.88507 0.00000 0.00000 -0.00002 -0.00002 1.88505 A14 1.88068 0.00000 -0.00001 0.00000 -0.00001 1.88067 A15 2.01107 0.00000 0.00001 0.00000 0.00000 2.01108 A16 1.86489 0.00000 0.00001 0.00001 0.00001 1.86491 A17 1.90775 0.00000 0.00000 0.00001 0.00000 1.90775 A18 1.90883 0.00000 0.00000 0.00000 0.00001 1.90883 A19 1.91750 0.00000 0.00000 -0.00001 -0.00001 1.91749 A20 1.92231 0.00000 0.00000 -0.00002 -0.00002 1.92230 A21 1.94921 0.00001 0.00000 0.00003 0.00003 1.94924 A22 1.86081 0.00000 0.00001 -0.00001 0.00000 1.86081 A23 1.90587 0.00000 -0.00001 0.00001 0.00000 1.90588 A24 1.90594 0.00000 -0.00001 0.00000 0.00000 1.90594 A25 1.93719 0.00000 -0.00001 0.00001 0.00000 1.93720 A26 1.93635 0.00000 -0.00001 0.00000 -0.00001 1.93635 A27 1.94230 0.00000 0.00000 0.00002 0.00002 1.94233 A28 1.87879 0.00000 0.00001 -0.00001 0.00000 1.87879 A29 1.88313 0.00000 0.00001 -0.00001 -0.00001 1.88312 A30 1.88357 0.00000 0.00000 -0.00001 -0.00001 1.88356 A31 1.91804 0.00000 -0.00001 0.00000 -0.00002 1.91802 A32 1.93356 0.00001 -0.00002 0.00006 0.00004 1.93361 A33 1.92439 0.00000 0.00000 -0.00002 -0.00002 1.92437 A34 1.89926 0.00000 0.00002 -0.00002 0.00000 1.89926 A35 1.88831 0.00000 0.00001 -0.00001 0.00000 1.88831 A36 1.89945 0.00000 0.00000 -0.00001 -0.00001 1.89944 A37 1.98065 -0.00001 0.00000 -0.00003 -0.00003 1.98062 D1 0.91055 0.00000 0.00001 0.00012 0.00013 0.91068 D2 -3.10821 0.00000 -0.00001 0.00007 0.00006 -3.10815 D3 -1.09077 0.00000 -0.00002 0.00014 0.00013 -1.09064 D4 -1.18614 0.00000 0.00000 0.00012 0.00012 -1.18602 D5 1.07828 0.00000 -0.00001 0.00007 0.00006 1.07833 D6 3.09572 0.00000 -0.00002 0.00014 0.00012 3.09585 D7 3.01415 0.00000 0.00000 0.00013 0.00013 3.01428 D8 -1.00462 0.00000 -0.00002 0.00008 0.00006 -1.00456 D9 1.01283 0.00000 -0.00002 0.00015 0.00013 1.01296 D10 -0.97243 0.00000 -0.00004 -0.00007 -0.00011 -0.97255 D11 -2.98123 0.00000 -0.00004 -0.00008 -0.00011 -2.98134 D12 1.16573 0.00000 -0.00004 -0.00008 -0.00012 1.16562 D13 3.05908 0.00000 -0.00001 -0.00005 -0.00006 3.05902 D14 1.05029 0.00000 -0.00001 -0.00006 -0.00006 1.05023 D15 -1.08593 0.00000 -0.00001 -0.00006 -0.00007 -1.08600 D16 0.98183 0.00000 -0.00003 -0.00011 -0.00014 0.98170 D17 -1.02696 0.00000 -0.00003 -0.00011 -0.00014 -1.02710 D18 3.12000 0.00000 -0.00003 -0.00011 -0.00014 3.11986 D19 -1.06852 0.00000 0.00004 0.00007 0.00012 -1.06840 D20 3.11528 0.00000 0.00004 0.00006 0.00010 3.11538 D21 1.01151 0.00000 0.00005 0.00005 0.00009 1.01160 D22 1.19289 0.00000 0.00002 0.00000 0.00002 1.19291 D23 -0.90650 0.00000 0.00002 -0.00001 0.00001 -0.90649 D24 -3.01027 0.00000 0.00003 -0.00003 0.00000 -3.01027 D25 -3.02514 0.00000 0.00006 0.00003 0.00009 -3.02506 D26 1.15866 0.00000 0.00005 0.00002 0.00007 1.15873 D27 -0.94512 0.00000 0.00006 0.00000 0.00006 -0.94505 D28 -3.08469 0.00000 0.00011 0.00001 0.00012 -3.08457 D29 1.11904 0.00000 0.00010 0.00009 0.00019 1.11923 D30 -1.01800 0.00000 0.00008 0.00008 0.00016 -1.01784 D31 1.04008 0.00000 0.00002 -0.00007 -0.00005 1.04003 D32 -1.00463 0.00000 0.00000 -0.00003 -0.00003 -1.00466 D33 -3.12557 0.00000 0.00000 -0.00004 -0.00004 -3.12560 D34 -3.11712 0.00000 0.00001 -0.00009 -0.00007 -3.11719 D35 1.12136 0.00000 0.00000 -0.00005 -0.00005 1.12131 D36 -0.99958 0.00000 0.00000 -0.00006 -0.00006 -0.99963 D37 -1.08100 0.00000 0.00002 -0.00007 -0.00005 -1.08104 D38 -3.12570 0.00000 0.00000 -0.00003 -0.00003 -3.12573 D39 1.03655 0.00000 0.00001 -0.00004 -0.00003 1.03651 D40 1.04893 0.00000 0.00000 -0.00001 -0.00001 1.04892 D41 -1.03919 0.00000 0.00000 0.00000 0.00000 -1.03919 D42 -3.13672 0.00000 0.00000 0.00000 0.00000 -3.13672 D43 -3.10999 0.00000 0.00000 0.00000 0.00000 -3.10999 D44 1.08508 0.00000 0.00000 0.00001 0.00001 1.08509 D45 -1.01245 0.00000 0.00000 0.00001 0.00001 -1.01244 D46 -1.08145 0.00000 0.00000 0.00000 0.00000 -1.08146 D47 3.11362 0.00000 0.00000 0.00000 0.00000 3.11362 D48 1.01609 0.00000 0.00000 0.00000 0.00000 1.01609 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000292 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-9.077899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5269 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5183 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5254 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5237 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.089 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0897 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.554 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6803 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8892 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1555 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.065 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4253 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1161 -DE/DX = 0.0 ! ! A8 A(2,5,16) 112.0179 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.4337 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.4488 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.8761 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.0794 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0064 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7549 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.226 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8505 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3058 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3679 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8647 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.1405 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.6813 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6166 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1986 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2024 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.993 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9448 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2858 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.647 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8956 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9205 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.8956 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.785 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.2596 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.8196 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.1924 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.8302 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.483 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.1708 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.0876 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.4963 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.9611 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.7806 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 177.3719 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.6978 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.5605 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 58.0308 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -55.7163 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -170.8117 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 66.7917 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 175.2725 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 60.1771 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -62.2195 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 56.2549 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -58.8405 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 178.7629 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.2217 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 178.4925 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 57.9551 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 68.3473 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -51.9385 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -172.4759 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -173.3279 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 66.3863 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -54.1512 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -176.7398 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 64.1163 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -58.3274 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.5921 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -57.5609 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.0817 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.5977 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 64.2494 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.2715 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.9365 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -179.0894 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 59.3898 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 60.0991 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.541 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) -179.7205 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -178.1893 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 62.1705 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -58.009 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -61.9628 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.3971 -DE/DX = 0.0 ! ! D48 D(11,9,12,15) 58.2176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601078 1.491925 -1.841642 2 6 0 -0.784085 1.651118 -0.779362 3 1 0 -0.055944 2.369164 -0.406225 4 1 0 -1.777808 2.080580 -0.657000 5 6 0 -0.671835 0.347818 -0.009591 6 6 0 0.633453 -0.397124 -0.279212 7 1 0 0.716243 -0.554371 -1.358095 8 1 0 0.554013 -1.384567 0.179304 9 6 0 1.894208 0.296020 0.227612 10 1 0 1.831938 0.435231 1.308675 11 1 0 1.977748 1.292630 -0.211334 12 6 0 3.148083 -0.503984 -0.103159 13 1 0 3.256270 -0.633195 -1.181168 14 1 0 3.106958 -1.497151 0.346509 15 1 0 4.044120 -0.005639 0.265950 16 6 0 -0.968166 0.532160 1.468097 17 1 0 -0.250084 1.223453 1.906638 18 1 0 -0.908042 -0.417744 1.995408 19 1 0 -1.966505 0.947185 1.603819 20 8 0 -1.762219 -0.466552 -0.599657 21 8 0 -1.902680 -1.627280 -0.037630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089621 0.000000 3 H 1.768372 1.088582 0.000000 4 H 1.770476 1.089448 1.763798 0.000000 5 C 2.161111 1.517807 2.149996 2.155175 0.000000 6 C 2.744770 2.540641 2.853726 3.477919 1.526896 7 H 2.481225 2.729486 3.170077 3.695239 2.135221 8 H 3.700360 3.453249 3.847778 4.259582 2.130620 9 C 3.455207 3.165998 2.915952 4.177427 2.577504 10 H 4.118333 3.561159 3.200794 4.427337 2.830962 11 H 3.057445 2.842339 2.309289 3.863119 2.820224 12 C 4.589356 4.534717 4.314235 5.590270 3.914856 13 H 4.453256 4.658755 4.537120 5.742932 4.214853 14 H 5.241384 5.130243 5.051629 6.137437 4.220189 15 H 5.316249 5.210478 4.785608 6.252919 4.737203 16 C 3.465585 2.517345 2.778457 2.751211 1.518340 17 H 3.774239 2.771759 2.588374 3.104971 2.148614 18 H 4.296977 3.463365 3.776344 3.746115 2.159143 19 H 3.745975 2.751942 3.116495 2.536038 2.153718 20 O 2.593532 2.339565 3.315129 2.547825 1.483346 21 O 3.831196 3.542501 4.417902 3.761307 2.327397 6 7 8 9 10 6 C 0.000000 7 H 1.093421 0.000000 8 H 1.091600 1.754748 0.000000 9 C 1.525393 2.150636 2.150076 0.000000 10 H 2.156518 3.055446 2.494040 1.091767 0.000000 11 H 2.160326 2.513538 3.057287 1.092193 1.751234 12 C 2.523050 2.737015 2.753981 1.523686 2.146542 13 H 2.783599 2.547402 3.117312 2.168713 3.060976 14 H 2.778455 3.083834 2.560890 2.168031 2.507098 15 H 3.476077 3.743447 3.753638 2.171311 2.485034 16 C 2.545946 3.464844 2.766199 3.128538 2.806313 17 H 2.860917 3.840954 3.229864 2.877020 2.305139 18 H 2.747823 3.728666 2.524002 3.389272 2.950705 19 H 3.480338 4.269044 3.717435 4.150068 3.844135 20 O 2.418005 2.593398 2.610453 3.825618 4.168082 21 O 2.829066 3.123062 2.478167 4.264481 4.473686 11 12 13 14 15 11 H 0.000000 12 C 2.146906 0.000000 13 H 2.506790 1.091102 0.000000 14 H 3.060912 1.090997 1.761394 0.000000 15 H 2.486603 1.089712 1.763146 1.763341 0.000000 16 C 3.475229 4.526141 5.120792 4.688571 5.182413 17 H 3.074707 4.309392 5.027544 4.594063 4.758436 18 H 4.015330 4.567666 5.241999 4.472607 5.261632 19 H 4.355599 5.583787 6.126265 5.770237 6.231002 20 O 4.151250 4.935482 5.054815 5.066187 5.888573 21 O 4.859400 5.174582 5.376862 5.026030 6.171411 16 17 18 19 20 16 C 0.000000 17 H 1.088966 0.000000 18 H 1.088112 1.770400 0.000000 19 H 1.089654 1.764688 1.771078 0.000000 20 O 2.429723 3.379968 2.732464 2.625965 0.000000 21 O 2.793512 3.825955 2.566228 3.053899 1.297263 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.599534 1.489338 -1.842914 2 6 0 -0.781809 1.650055 -0.780737 3 1 0 -0.051677 2.366555 -0.408520 4 1 0 -1.774366 2.082244 -0.658508 5 6 0 -0.672753 0.347223 -0.009716 6 6 0 0.630496 -0.401407 -0.278986 7 1 0 0.712555 -0.559932 -1.357737 8 1 0 0.548600 -1.388187 0.180525 9 6 0 1.893215 0.288924 0.226788 10 1 0 1.831628 0.429361 1.307732 11 1 0 1.979241 1.284879 -0.213163 12 6 0 3.144889 -0.514693 -0.103562 13 1 0 3.252418 -0.645248 -1.181474 14 1 0 3.101290 -1.507306 0.347096 15 1 0 4.042339 -0.018339 0.264795 16 6 0 -0.968164 0.533795 1.467876 17 1 0 -0.248141 1.223632 1.905526 18 1 0 -0.910378 -0.415744 1.996104 19 1 0 -1.965370 0.951573 1.603480 20 8 0 -1.765445 -0.464862 -0.598662 21 8 0 -1.908786 -1.624664 -0.035453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9663920 1.2276490 1.0941497 ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36305 -19.31358 -10.36060 -10.29136 -10.28870 Alpha occ. eigenvalues -- -10.28751 -10.28391 -10.27852 -1.29938 -0.99141 Alpha occ. eigenvalues -- -0.90582 -0.86130 -0.80472 -0.79301 -0.70985 Alpha occ. eigenvalues -- -0.65827 -0.60310 -0.59363 -0.58165 -0.56274 Alpha occ. eigenvalues -- -0.53802 -0.50823 -0.50562 -0.49228 -0.48083 Alpha occ. eigenvalues -- -0.46632 -0.46136 -0.43862 -0.43018 -0.42151 Alpha occ. eigenvalues -- -0.41489 -0.35730 -0.35405 Alpha virt. eigenvalues -- 0.02790 0.03478 0.03703 0.04204 0.05180 Alpha virt. eigenvalues -- 0.05317 0.05775 0.05971 0.06890 0.07593 Alpha virt. eigenvalues -- 0.07997 0.08162 0.09462 0.09767 0.10978 Alpha virt. eigenvalues -- 0.11132 0.11591 0.11763 0.12081 0.12866 Alpha virt. eigenvalues -- 0.13319 0.13688 0.14023 0.14374 0.14764 Alpha virt. eigenvalues -- 0.15046 0.15212 0.15807 0.16089 0.17176 Alpha virt. eigenvalues -- 0.17477 0.17882 0.18211 0.18611 0.19696 Alpha virt. eigenvalues -- 0.20243 0.20740 0.20897 0.21809 0.22021 Alpha virt. eigenvalues -- 0.23005 0.23379 0.24033 0.24045 0.25161 Alpha virt. eigenvalues -- 0.25756 0.26149 0.26339 0.26824 0.28078 Alpha virt. eigenvalues -- 0.28593 0.28838 0.29044 0.29466 0.29707 Alpha virt. eigenvalues -- 0.29892 0.30394 0.31299 0.31719 0.31903 Alpha virt. eigenvalues -- 0.32907 0.33509 0.33919 0.34590 0.34824 Alpha virt. eigenvalues -- 0.35008 0.35538 0.35803 0.36148 0.36558 Alpha virt. eigenvalues -- 0.37237 0.37786 0.38205 0.38280 0.38753 Alpha virt. eigenvalues -- 0.39063 0.39846 0.40503 0.40719 0.41630 Alpha virt. eigenvalues -- 0.42118 0.42561 0.42641 0.42889 0.42950 Alpha virt. eigenvalues -- 0.43366 0.43805 0.44133 0.44355 0.45142 Alpha virt. eigenvalues -- 0.45301 0.46630 0.47458 0.47691 0.48293 Alpha virt. eigenvalues -- 0.48601 0.48934 0.49445 0.50092 0.50577 Alpha virt. eigenvalues -- 0.51078 0.51230 0.52125 0.52797 0.53049 Alpha virt. eigenvalues -- 0.53877 0.54350 0.54575 0.54733 0.55819 Alpha virt. eigenvalues -- 0.56345 0.56851 0.58295 0.58714 0.59117 Alpha virt. eigenvalues -- 0.59442 0.60102 0.60296 0.60675 0.61550 Alpha virt. eigenvalues -- 0.61991 0.62705 0.63526 0.64065 0.64493 Alpha virt. eigenvalues -- 0.65365 0.66632 0.66982 0.68034 0.68419 Alpha virt. eigenvalues -- 0.69132 0.69807 0.70601 0.70956 0.71756 Alpha virt. eigenvalues -- 0.72629 0.72826 0.74278 0.74541 0.75105 Alpha virt. eigenvalues -- 0.75965 0.77310 0.77746 0.78146 0.78794 Alpha virt. eigenvalues -- 0.79348 0.79723 0.80363 0.80864 0.81366 Alpha virt. eigenvalues -- 0.81957 0.82237 0.83389 0.84029 0.84281 Alpha virt. eigenvalues -- 0.85006 0.85606 0.86004 0.86581 0.87449 Alpha virt. eigenvalues -- 0.88063 0.88085 0.89378 0.89620 0.89886 Alpha virt. eigenvalues -- 0.90443 0.90759 0.91620 0.92612 0.93034 Alpha virt. eigenvalues -- 0.93211 0.93497 0.94234 0.94775 0.95659 Alpha virt. eigenvalues -- 0.96281 0.96560 0.96760 0.98287 0.98883 Alpha virt. eigenvalues -- 0.99320 1.00529 1.01167 1.01891 1.02234 Alpha virt. eigenvalues -- 1.02760 1.03490 1.04538 1.05149 1.06569 Alpha virt. eigenvalues -- 1.07014 1.07303 1.07861 1.08753 1.08958 Alpha virt. eigenvalues -- 1.09859 1.10434 1.11130 1.11755 1.12944 Alpha virt. eigenvalues -- 1.13244 1.13852 1.14670 1.15348 1.16316 Alpha virt. eigenvalues -- 1.16951 1.17510 1.17822 1.18797 1.19624 Alpha virt. eigenvalues -- 1.20289 1.20601 1.21241 1.21755 1.22821 Alpha virt. eigenvalues -- 1.23031 1.24320 1.25652 1.26320 1.26699 Alpha virt. eigenvalues -- 1.27100 1.29051 1.29275 1.30579 1.31317 Alpha virt. eigenvalues -- 1.31615 1.32937 1.33174 1.34025 1.34333 Alpha virt. eigenvalues -- 1.35845 1.36823 1.37572 1.38032 1.39328 Alpha virt. eigenvalues -- 1.39687 1.40516 1.41183 1.41510 1.42536 Alpha virt. eigenvalues -- 1.43304 1.44023 1.44944 1.45189 1.45588 Alpha virt. eigenvalues -- 1.46967 1.48536 1.49060 1.49351 1.50614 Alpha virt. eigenvalues -- 1.51690 1.52346 1.53150 1.53570 1.54124 Alpha virt. eigenvalues -- 1.55157 1.55397 1.56112 1.57262 1.57903 Alpha virt. eigenvalues -- 1.58966 1.59438 1.59831 1.60691 1.61584 Alpha virt. eigenvalues -- 1.61868 1.62392 1.63024 1.63373 1.63762 Alpha virt. eigenvalues -- 1.64249 1.64731 1.65558 1.66160 1.66921 Alpha virt. eigenvalues -- 1.67429 1.69075 1.69254 1.70156 1.71205 Alpha virt. eigenvalues -- 1.71304 1.72328 1.73396 1.73652 1.74216 Alpha virt. eigenvalues -- 1.74956 1.76601 1.77271 1.78080 1.78482 Alpha virt. eigenvalues -- 1.79371 1.80734 1.80791 1.81354 1.81633 Alpha virt. eigenvalues -- 1.82443 1.83650 1.84230 1.85298 1.86632 Alpha virt. eigenvalues -- 1.87039 1.87930 1.88680 1.90449 1.91690 Alpha virt. eigenvalues -- 1.92362 1.93002 1.94991 1.95153 1.95396 Alpha virt. eigenvalues -- 1.96824 1.98164 1.98641 2.00401 2.00989 Alpha virt. eigenvalues -- 2.01955 2.02503 2.03653 2.04537 2.06069 Alpha virt. eigenvalues -- 2.06443 2.07373 2.08308 2.08779 2.10136 Alpha virt. eigenvalues -- 2.10229 2.11625 2.12704 2.13554 2.14756 Alpha virt. eigenvalues -- 2.16134 2.17283 2.17520 2.17957 2.19601 Alpha virt. eigenvalues -- 2.19867 2.20866 2.21757 2.22232 2.23940 Alpha virt. eigenvalues -- 2.25782 2.26685 2.27442 2.29473 2.29577 Alpha virt. eigenvalues -- 2.31644 2.31885 2.32715 2.33834 2.34329 Alpha virt. eigenvalues -- 2.34734 2.35639 2.36860 2.38442 2.39352 Alpha virt. eigenvalues -- 2.40719 2.42212 2.45301 2.47089 2.47547 Alpha virt. eigenvalues -- 2.48244 2.48933 2.51683 2.56171 2.57871 Alpha virt. eigenvalues -- 2.58934 2.60029 2.62771 2.64807 2.66357 Alpha virt. eigenvalues -- 2.68032 2.69318 2.72394 2.73431 2.75986 Alpha virt. eigenvalues -- 2.77834 2.81257 2.82267 2.88175 2.93496 Alpha virt. eigenvalues -- 2.94779 3.00571 3.00929 3.03628 3.06801 Alpha virt. eigenvalues -- 3.09053 3.10798 3.14037 3.16222 3.21597 Alpha virt. eigenvalues -- 3.23515 3.24099 3.25110 3.26153 3.30103 Alpha virt. eigenvalues -- 3.30908 3.31443 3.32123 3.32613 3.33692 Alpha virt. eigenvalues -- 3.35936 3.36926 3.38843 3.39629 3.41103 Alpha virt. eigenvalues -- 3.42780 3.44141 3.45626 3.46036 3.47234 Alpha virt. eigenvalues -- 3.49221 3.49618 3.50633 3.51760 3.52810 Alpha virt. eigenvalues -- 3.53288 3.54523 3.55092 3.55806 3.57765 Alpha virt. eigenvalues -- 3.58499 3.59369 3.60849 3.61225 3.62064 Alpha virt. eigenvalues -- 3.64495 3.65475 3.65924 3.66633 3.67177 Alpha virt. eigenvalues -- 3.67442 3.68973 3.69529 3.70276 3.71288 Alpha virt. eigenvalues -- 3.73386 3.74305 3.75030 3.76635 3.77273 Alpha virt. eigenvalues -- 3.77938 3.78509 3.79778 3.81778 3.83458 Alpha virt. eigenvalues -- 3.84406 3.84932 3.85392 3.87597 3.88052 Alpha virt. eigenvalues -- 3.89318 3.91460 3.91696 3.93083 3.93574 Alpha virt. eigenvalues -- 3.96409 3.97454 3.98515 3.99859 4.00897 Alpha virt. eigenvalues -- 4.02397 4.03111 4.04151 4.05368 4.06088 Alpha virt. eigenvalues -- 4.07503 4.08255 4.09359 4.10667 4.11998 Alpha virt. eigenvalues -- 4.13856 4.14641 4.16171 4.17456 4.18737 Alpha virt. eigenvalues -- 4.20399 4.21105 4.24342 4.24915 4.26381 Alpha virt. eigenvalues -- 4.27315 4.29280 4.30430 4.30984 4.32356 Alpha virt. eigenvalues -- 4.37174 4.38218 4.40586 4.42206 4.43224 Alpha virt. eigenvalues -- 4.45949 4.46542 4.48800 4.49292 4.50110 Alpha virt. eigenvalues -- 4.51707 4.51838 4.54167 4.55340 4.56274 Alpha virt. eigenvalues -- 4.58617 4.59686 4.60842 4.61143 4.62255 Alpha virt. eigenvalues -- 4.63051 4.65072 4.66432 4.67790 4.68225 Alpha virt. eigenvalues -- 4.69935 4.71910 4.72601 4.73295 4.74178 Alpha virt. eigenvalues -- 4.77173 4.79099 4.80239 4.82359 4.83567 Alpha virt. eigenvalues -- 4.85462 4.86664 4.87753 4.88515 4.89018 Alpha virt. eigenvalues -- 4.92309 4.94107 4.95150 4.96937 4.98907 Alpha virt. eigenvalues -- 5.01148 5.01613 5.02774 5.03766 5.06113 Alpha virt. eigenvalues -- 5.07155 5.07937 5.10471 5.10981 5.14192 Alpha virt. eigenvalues -- 5.14581 5.16054 5.17243 5.19290 5.20748 Alpha virt. eigenvalues -- 5.21723 5.23333 5.25834 5.26271 5.27439 Alpha virt. eigenvalues -- 5.29451 5.32756 5.33318 5.34405 5.34736 Alpha virt. eigenvalues -- 5.35967 5.36753 5.40040 5.42417 5.43930 Alpha virt. eigenvalues -- 5.45126 5.48079 5.48476 5.51261 5.52126 Alpha virt. eigenvalues -- 5.53049 5.56103 5.57064 5.59746 5.61103 Alpha virt. eigenvalues -- 5.63004 5.67446 5.71527 5.74212 5.77741 Alpha virt. eigenvalues -- 5.78613 5.83567 5.85179 5.87943 5.89031 Alpha virt. eigenvalues -- 5.91930 5.93259 5.93948 5.95870 5.97228 Alpha virt. eigenvalues -- 5.99606 6.02168 6.03462 6.06597 6.07473 Alpha virt. eigenvalues -- 6.08489 6.10290 6.12704 6.25421 6.27632 Alpha virt. eigenvalues -- 6.31158 6.32201 6.35855 6.40266 6.50148 Alpha virt. eigenvalues -- 6.52864 6.56493 6.57492 6.59007 6.61877 Alpha virt. eigenvalues -- 6.65422 6.66341 6.67209 6.68006 6.71460 Alpha virt. eigenvalues -- 6.74737 6.80143 6.82958 6.86224 6.94536 Alpha virt. eigenvalues -- 7.00430 7.06479 7.20554 7.21367 7.28192 Alpha virt. eigenvalues -- 7.35217 7.42909 7.51412 7.83545 8.02185 Alpha virt. eigenvalues -- 8.40310 13.70980 15.66426 17.34360 17.52931 Alpha virt. eigenvalues -- 17.64513 18.06389 18.18919 19.73512 Beta occ. eigenvalues -- -19.35397 -19.29688 -10.36094 -10.29137 -10.28848 Beta occ. eigenvalues -- -10.28752 -10.28374 -10.27850 -1.27066 -0.97146 Beta occ. eigenvalues -- -0.89648 -0.84838 -0.80361 -0.79212 -0.70686 Beta occ. eigenvalues -- -0.65041 -0.59437 -0.57725 -0.56482 -0.55507 Beta occ. eigenvalues -- -0.51146 -0.50463 -0.49968 -0.48584 -0.46951 Beta occ. eigenvalues -- -0.46559 -0.46102 -0.43610 -0.42731 -0.41460 Beta occ. eigenvalues -- -0.40944 -0.33811 Beta virt. eigenvalues -- -0.02274 0.02791 0.03484 0.03711 0.04223 Beta virt. eigenvalues -- 0.05184 0.05322 0.05792 0.06005 0.06941 Beta virt. eigenvalues -- 0.07602 0.08013 0.08189 0.09510 0.09796 Beta virt. eigenvalues -- 0.10988 0.11152 0.11606 0.11770 0.12104 Beta virt. eigenvalues -- 0.12922 0.13435 0.13699 0.14100 0.14390 Beta virt. eigenvalues -- 0.14806 0.15055 0.15268 0.15837 0.16113 Beta virt. eigenvalues -- 0.17321 0.17622 0.17910 0.18230 0.18692 Beta virt. eigenvalues -- 0.19734 0.20331 0.20750 0.20984 0.21905 Beta virt. eigenvalues -- 0.22136 0.23184 0.23519 0.24058 0.24678 Beta virt. eigenvalues -- 0.25192 0.25764 0.26325 0.26522 0.26875 Beta virt. eigenvalues -- 0.28117 0.28664 0.28995 0.29176 0.29501 Beta virt. eigenvalues -- 0.29964 0.29987 0.30641 0.31321 0.31879 Beta virt. eigenvalues -- 0.31966 0.32934 0.33564 0.33982 0.34621 Beta virt. eigenvalues -- 0.34899 0.35024 0.35572 0.35804 0.36174 Beta virt. eigenvalues -- 0.36580 0.37242 0.37811 0.38251 0.38306 Beta virt. eigenvalues -- 0.38773 0.39088 0.39896 0.40527 0.40750 Beta virt. eigenvalues -- 0.41659 0.42161 0.42576 0.42654 0.42910 Beta virt. eigenvalues -- 0.42975 0.43411 0.43813 0.44191 0.44393 Beta virt. eigenvalues -- 0.45181 0.45380 0.46665 0.47458 0.47711 Beta virt. eigenvalues -- 0.48314 0.48646 0.48944 0.49461 0.50119 Beta virt. eigenvalues -- 0.50607 0.51092 0.51235 0.52136 0.52851 Beta virt. eigenvalues -- 0.53085 0.53891 0.54354 0.54612 0.54738 Beta virt. eigenvalues -- 0.55873 0.56367 0.56920 0.58354 0.58721 Beta virt. eigenvalues -- 0.59126 0.59455 0.60116 0.60371 0.60722 Beta virt. eigenvalues -- 0.61558 0.62025 0.62732 0.63585 0.64158 Beta virt. eigenvalues -- 0.64620 0.65423 0.66680 0.67014 0.68073 Beta virt. eigenvalues -- 0.68492 0.69178 0.69884 0.70644 0.71026 Beta virt. eigenvalues -- 0.71812 0.72662 0.72852 0.74300 0.74701 Beta virt. eigenvalues -- 0.75192 0.76083 0.77334 0.77814 0.78165 Beta virt. eigenvalues -- 0.78819 0.79443 0.79806 0.80397 0.80988 Beta virt. eigenvalues -- 0.81670 0.82067 0.82322 0.83490 0.84089 Beta virt. eigenvalues -- 0.84339 0.85041 0.85740 0.86037 0.86606 Beta virt. eigenvalues -- 0.87570 0.88086 0.88132 0.89423 0.89684 Beta virt. eigenvalues -- 0.89987 0.90486 0.90817 0.91691 0.92743 Beta virt. eigenvalues -- 0.93070 0.93255 0.93532 0.94403 0.94825 Beta virt. eigenvalues -- 0.95758 0.96461 0.96654 0.96808 0.98298 Beta virt. eigenvalues -- 0.99036 0.99456 1.00542 1.01216 1.01973 Beta virt. eigenvalues -- 1.02386 1.02817 1.03728 1.04637 1.05192 Beta virt. eigenvalues -- 1.06600 1.07054 1.07319 1.07899 1.08804 Beta virt. eigenvalues -- 1.09017 1.09889 1.10484 1.11191 1.11782 Beta virt. eigenvalues -- 1.12994 1.13321 1.13887 1.14722 1.15415 Beta virt. eigenvalues -- 1.16361 1.16997 1.17508 1.17858 1.18820 Beta virt. eigenvalues -- 1.19646 1.20328 1.20633 1.21255 1.21810 Beta virt. eigenvalues -- 1.22825 1.23177 1.24486 1.25706 1.26359 Beta virt. eigenvalues -- 1.26732 1.27160 1.29097 1.29291 1.30600 Beta virt. eigenvalues -- 1.31374 1.31691 1.33001 1.33229 1.34072 Beta virt. eigenvalues -- 1.34368 1.35892 1.36922 1.37612 1.38085 Beta virt. eigenvalues -- 1.39356 1.39732 1.40574 1.41249 1.41698 Beta virt. eigenvalues -- 1.42626 1.43585 1.44134 1.45021 1.45267 Beta virt. eigenvalues -- 1.45811 1.47054 1.48586 1.49237 1.49534 Beta virt. eigenvalues -- 1.50667 1.51735 1.52450 1.53244 1.53632 Beta virt. eigenvalues -- 1.54217 1.55207 1.55451 1.56162 1.57276 Beta virt. eigenvalues -- 1.57942 1.59021 1.59474 1.59857 1.60760 Beta virt. eigenvalues -- 1.61697 1.61917 1.62429 1.63104 1.63485 Beta virt. eigenvalues -- 1.63839 1.64268 1.64778 1.65643 1.66299 Beta virt. eigenvalues -- 1.67040 1.67474 1.69123 1.69305 1.70171 Beta virt. eigenvalues -- 1.71254 1.71333 1.72400 1.73555 1.73716 Beta virt. eigenvalues -- 1.74325 1.75055 1.76754 1.77314 1.78205 Beta virt. eigenvalues -- 1.78514 1.79402 1.80792 1.80845 1.81424 Beta virt. eigenvalues -- 1.81708 1.82489 1.83709 1.84289 1.85318 Beta virt. eigenvalues -- 1.86669 1.87155 1.87990 1.88908 1.90567 Beta virt. eigenvalues -- 1.91740 1.92439 1.93139 1.95083 1.95467 Beta virt. eigenvalues -- 1.95530 1.96926 1.98330 1.98805 2.00496 Beta virt. eigenvalues -- 2.01056 2.02051 2.02648 2.03876 2.04964 Beta virt. eigenvalues -- 2.06212 2.06662 2.07605 2.08437 2.08920 Beta virt. eigenvalues -- 2.10249 2.10526 2.11757 2.12805 2.13652 Beta virt. eigenvalues -- 2.15153 2.16264 2.17550 2.17886 2.18427 Beta virt. eigenvalues -- 2.19852 2.20053 2.21340 2.21943 2.22562 Beta virt. eigenvalues -- 2.24684 2.26464 2.27145 2.27704 2.29761 Beta virt. eigenvalues -- 2.29812 2.31976 2.32248 2.33083 2.34022 Beta virt. eigenvalues -- 2.34647 2.34938 2.35972 2.37094 2.38668 Beta virt. eigenvalues -- 2.39644 2.40920 2.42496 2.45483 2.47186 Beta virt. eigenvalues -- 2.47678 2.48543 2.49220 2.52035 2.56465 Beta virt. eigenvalues -- 2.58058 2.59349 2.60380 2.63191 2.65089 Beta virt. eigenvalues -- 2.66786 2.68515 2.69689 2.72726 2.73659 Beta virt. eigenvalues -- 2.76293 2.77943 2.81744 2.82686 2.88457 Beta virt. eigenvalues -- 2.93807 2.95164 3.00952 3.01288 3.03967 Beta virt. eigenvalues -- 3.07009 3.09400 3.11115 3.14362 3.16415 Beta virt. eigenvalues -- 3.21711 3.23907 3.24250 3.25466 3.26229 Beta virt. eigenvalues -- 3.30240 3.31101 3.31531 3.32625 3.33001 Beta virt. eigenvalues -- 3.34052 3.36152 3.36988 3.38880 3.39757 Beta virt. eigenvalues -- 3.41261 3.42899 3.44240 3.45735 3.46147 Beta virt. eigenvalues -- 3.47291 3.49396 3.49668 3.50681 3.51818 Beta virt. eigenvalues -- 3.52939 3.53372 3.54673 3.55202 3.55838 Beta virt. eigenvalues -- 3.57805 3.58583 3.59400 3.60956 3.61318 Beta virt. eigenvalues -- 3.62126 3.64568 3.65519 3.66096 3.66723 Beta virt. eigenvalues -- 3.67222 3.67490 3.68994 3.69662 3.70341 Beta virt. eigenvalues -- 3.71326 3.73439 3.74337 3.75069 3.76701 Beta virt. eigenvalues -- 3.77315 3.77987 3.78549 3.79827 3.81820 Beta virt. eigenvalues -- 3.83481 3.84460 3.84989 3.85425 3.87677 Beta virt. eigenvalues -- 3.88100 3.89350 3.91525 3.91746 3.93144 Beta virt. eigenvalues -- 3.93629 3.96486 3.97519 3.98593 3.99973 Beta virt. eigenvalues -- 4.00928 4.02458 4.03174 4.04195 4.05451 Beta virt. eigenvalues -- 4.06157 4.07586 4.08357 4.09422 4.10732 Beta virt. eigenvalues -- 4.12076 4.13933 4.14723 4.16299 4.17602 Beta virt. eigenvalues -- 4.18800 4.20549 4.21217 4.24437 4.24974 Beta virt. eigenvalues -- 4.26435 4.27425 4.29337 4.30500 4.31083 Beta virt. eigenvalues -- 4.32464 4.37381 4.38337 4.40735 4.42305 Beta virt. eigenvalues -- 4.43560 4.45997 4.46652 4.48936 4.49569 Beta virt. eigenvalues -- 4.50233 4.51724 4.52004 4.54219 4.55448 Beta virt. eigenvalues -- 4.56386 4.59367 4.59826 4.61008 4.61524 Beta virt. eigenvalues -- 4.62550 4.63090 4.65329 4.66766 4.67967 Beta virt. eigenvalues -- 4.68814 4.70125 4.71952 4.73314 4.73505 Beta virt. eigenvalues -- 4.75081 4.77423 4.79396 4.80329 4.82619 Beta virt. eigenvalues -- 4.83615 4.85576 4.86915 4.87884 4.88894 Beta virt. eigenvalues -- 4.89427 4.92472 4.94369 4.95319 4.97078 Beta virt. eigenvalues -- 4.99130 5.01229 5.01754 5.02811 5.03868 Beta virt. eigenvalues -- 5.06202 5.07275 5.07968 5.10670 5.11025 Beta virt. eigenvalues -- 5.14277 5.14613 5.16097 5.17401 5.19318 Beta virt. eigenvalues -- 5.20847 5.21830 5.23391 5.25916 5.26455 Beta virt. eigenvalues -- 5.27501 5.29563 5.32789 5.33356 5.34415 Beta virt. eigenvalues -- 5.34767 5.35991 5.36806 5.40077 5.42453 Beta virt. eigenvalues -- 5.43962 5.45164 5.48133 5.48501 5.51332 Beta virt. eigenvalues -- 5.52168 5.53168 5.56132 5.57097 5.59852 Beta virt. eigenvalues -- 5.61165 5.63038 5.67594 5.71567 5.74333 Beta virt. eigenvalues -- 5.77942 5.79249 5.83711 5.85267 5.88048 Beta virt. eigenvalues -- 5.89159 5.92016 5.93339 5.94189 5.96327 Beta virt. eigenvalues -- 5.97398 5.99947 6.02207 6.05319 6.06745 Beta virt. eigenvalues -- 6.07732 6.08968 6.10652 6.13853 6.26579 Beta virt. eigenvalues -- 6.29473 6.33090 6.35388 6.37736 6.41032 Beta virt. eigenvalues -- 6.50215 6.54558 6.57135 6.58706 6.60291 Beta virt. eigenvalues -- 6.62181 6.66064 6.67801 6.68686 6.69166 Beta virt. eigenvalues -- 6.72181 6.76588 6.80455 6.88421 6.91247 Beta virt. eigenvalues -- 6.96006 7.05097 7.08750 7.22464 7.25005 Beta virt. eigenvalues -- 7.29427 7.38127 7.44407 7.54567 7.84668 Beta virt. eigenvalues -- 8.03452 8.41337 13.73794 15.67807 17.34367 Beta virt. eigenvalues -- 17.52917 17.64540 18.06407 18.18943 19.73537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419735 0.476433 -0.027085 0.013529 -0.067859 -0.082294 2 C 0.476433 6.762572 0.335872 0.483878 -0.670063 -0.098040 3 H -0.027085 0.335872 0.380590 -0.011828 -0.017524 0.032034 4 H 0.013529 0.483878 -0.011828 0.398437 -0.092384 -0.000167 5 C -0.067859 -0.670063 -0.017524 -0.092384 7.056108 -0.500349 6 C -0.082294 -0.098040 0.032034 -0.000167 -0.500349 6.315795 7 H -0.026741 -0.056513 0.008651 -0.006425 -0.166346 0.481528 8 H -0.004965 -0.002756 0.009406 -0.000666 -0.120450 0.444634 9 C 0.004735 -0.028922 -0.010664 0.002771 0.156243 -0.064219 10 H 0.000979 0.001076 -0.001272 0.000075 -0.002572 -0.017520 11 H -0.000846 0.001308 -0.001674 0.000604 -0.047568 0.036650 12 C 0.001186 0.000180 -0.002493 0.000348 -0.010792 0.010013 13 H 0.000639 0.002821 -0.000381 0.000001 -0.008403 -0.005768 14 H 0.000478 0.000627 -0.000842 0.000149 0.012473 -0.024002 15 H 0.000014 0.001070 -0.000029 -0.000015 -0.004603 0.000506 16 C 0.030219 0.056785 -0.028733 -0.029433 -0.646182 -0.132369 17 H -0.001221 -0.023239 0.001291 -0.001846 0.080976 -0.008952 18 H 0.004224 0.023603 -0.004113 -0.000584 -0.124002 -0.055602 19 H -0.002571 -0.013694 0.001249 -0.009552 -0.144457 0.011906 20 O 0.025113 0.019616 -0.009337 0.034767 -0.466285 0.145167 21 O -0.005129 0.008288 0.000288 -0.004096 -0.129322 0.048418 7 8 9 10 11 12 1 H -0.026741 -0.004965 0.004735 0.000979 -0.000846 0.001186 2 C -0.056513 -0.002756 -0.028922 0.001076 0.001308 0.000180 3 H 0.008651 0.009406 -0.010664 -0.001272 -0.001674 -0.002493 4 H -0.006425 -0.000666 0.002771 0.000075 0.000604 0.000348 5 C -0.166346 -0.120450 0.156243 -0.002572 -0.047568 -0.010792 6 C 0.481528 0.444634 -0.064219 -0.017520 0.036650 0.010013 7 H 0.494836 0.034333 -0.033619 0.001672 0.002099 -0.008829 8 H 0.034333 0.523115 -0.019616 -0.002257 0.006846 -0.008301 9 C -0.033619 -0.019616 5.703318 0.443583 0.415119 -0.134290 10 H 0.001672 -0.002257 0.443583 0.375746 0.002506 -0.024588 11 H 0.002099 0.006846 0.415119 0.002506 0.378499 -0.033410 12 C -0.008829 -0.008301 -0.134290 -0.024588 -0.033410 6.020336 13 H -0.007247 -0.011368 0.003075 -0.003547 0.000735 0.391012 14 H -0.011241 -0.013484 0.008023 0.000223 -0.002898 0.396505 15 H 0.000187 -0.001210 -0.043081 -0.003457 -0.000503 0.446763 16 C -0.000381 -0.075350 -0.014803 0.003345 0.004590 0.001007 17 H 0.004442 0.006711 -0.000482 -0.007138 0.000692 -0.001834 18 H -0.002877 -0.030105 0.006660 0.000895 -0.001045 0.001246 19 H 0.001695 -0.003280 0.002493 0.001303 0.000365 0.000234 20 O 0.008097 0.030372 -0.010159 0.000994 0.006204 -0.001517 21 O -0.001868 -0.035023 -0.010689 0.000027 -0.000321 0.002407 13 14 15 16 17 18 1 H 0.000639 0.000478 0.000014 0.030219 -0.001221 0.004224 2 C 0.002821 0.000627 0.001070 0.056785 -0.023239 0.023603 3 H -0.000381 -0.000842 -0.000029 -0.028733 0.001291 -0.004113 4 H 0.000001 0.000149 -0.000015 -0.029433 -0.001846 -0.000584 5 C -0.008403 0.012473 -0.004603 -0.646182 0.080976 -0.124002 6 C -0.005768 -0.024002 0.000506 -0.132369 -0.008952 -0.055602 7 H -0.007247 -0.011241 0.000187 -0.000381 0.004442 -0.002877 8 H -0.011368 -0.013484 -0.001210 -0.075350 0.006711 -0.030105 9 C 0.003075 0.008023 -0.043081 -0.014803 -0.000482 0.006660 10 H -0.003547 0.000223 -0.003457 0.003345 -0.007138 0.000895 11 H 0.000735 -0.002898 -0.000503 0.004590 0.000692 -0.001045 12 C 0.391012 0.396505 0.446763 0.001007 -0.001834 0.001246 13 H 0.355964 0.011922 0.001451 0.002404 -0.000427 0.000361 14 H 0.011922 0.357400 -0.003657 0.002858 -0.000234 0.000821 15 H 0.001451 -0.003657 0.359249 0.000595 -0.000381 0.000049 16 C 0.002404 0.002858 0.000595 6.752630 0.302556 0.482454 17 H -0.000427 -0.000234 -0.000381 0.302556 0.369632 -0.018390 18 H 0.000361 0.000821 0.000049 0.482454 -0.018390 0.387720 19 H 0.000072 -0.000036 0.000099 0.526518 -0.013236 0.005201 20 O -0.000150 -0.000380 -0.000159 0.076117 -0.008027 0.015363 21 O 0.000875 0.000595 0.000290 0.031969 -0.003924 0.014879 19 20 21 1 H -0.002571 0.025113 -0.005129 2 C -0.013694 0.019616 0.008288 3 H 0.001249 -0.009337 0.000288 4 H -0.009552 0.034767 -0.004096 5 C -0.144457 -0.466285 -0.129322 6 C 0.011906 0.145167 0.048418 7 H 0.001695 0.008097 -0.001868 8 H -0.003280 0.030372 -0.035023 9 C 0.002493 -0.010159 -0.010689 10 H 0.001303 0.000994 0.000027 11 H 0.000365 0.006204 -0.000321 12 C 0.000234 -0.001517 0.002407 13 H 0.000072 -0.000150 0.000875 14 H -0.000036 -0.000380 0.000595 15 H 0.000099 -0.000159 0.000290 16 C 0.526518 0.076117 0.031969 17 H -0.013236 -0.008027 -0.003924 18 H 0.005201 0.015363 0.014879 19 H 0.428656 0.004877 0.005525 20 O 0.004877 8.761177 -0.303027 21 O 0.005525 -0.303027 8.799445 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001569 -0.002294 0.004155 -0.005093 0.002101 -0.004869 2 C -0.002294 0.009230 -0.002236 0.004464 0.003020 -0.000612 3 H 0.004155 -0.002236 -0.005135 0.001877 0.003073 -0.006470 4 H -0.005093 0.004464 0.001877 0.002577 -0.007498 0.005076 5 C 0.002101 0.003020 0.003073 -0.007498 -0.096834 0.039409 6 C -0.004869 -0.000612 -0.006470 0.005076 0.039409 0.052293 7 H 0.003961 -0.003807 -0.000680 -0.000831 0.005091 -0.034887 8 H 0.001996 -0.002634 -0.000676 -0.000366 0.002947 -0.066703 9 C -0.000489 -0.001790 0.001721 -0.000864 -0.011526 0.013371 10 H 0.000075 0.000283 0.000391 -0.000116 -0.000013 0.003879 11 H -0.000095 -0.001063 0.000215 -0.000217 0.001029 -0.004375 12 C -0.000463 0.000526 0.000145 0.000111 -0.001882 0.008106 13 H -0.000066 -0.000116 -0.000046 0.000001 0.000103 0.000528 14 H -0.000054 0.000219 0.000063 0.000009 -0.000012 0.001629 15 H -0.000007 -0.000067 -0.000026 -0.000001 -0.000519 0.000792 16 C -0.000973 -0.002068 0.003465 -0.000672 0.024205 0.023713 17 H 0.001068 -0.003340 -0.001488 -0.001216 0.002357 -0.014854 18 H -0.000263 0.001888 0.000505 0.000327 0.002670 0.009438 19 H -0.000718 0.003280 0.000559 0.001242 -0.006992 0.006321 20 O 0.000362 0.006505 0.000850 0.001863 -0.000136 -0.036921 21 O -0.000277 -0.000498 -0.000046 -0.000145 0.037910 0.013112 7 8 9 10 11 12 1 H 0.003961 0.001996 -0.000489 0.000075 -0.000095 -0.000463 2 C -0.003807 -0.002634 -0.001790 0.000283 -0.001063 0.000526 3 H -0.000680 -0.000676 0.001721 0.000391 0.000215 0.000145 4 H -0.000831 -0.000366 -0.000864 -0.000116 -0.000217 0.000111 5 C 0.005091 0.002947 -0.011526 -0.000013 0.001029 -0.001882 6 C -0.034887 -0.066703 0.013371 0.003879 -0.004375 0.008106 7 H 0.013236 0.015767 0.002268 0.000826 0.000310 -0.001796 8 H 0.015767 0.045070 0.006555 0.000670 0.000464 -0.003934 9 C 0.002268 0.006555 -0.001589 -0.002898 0.002508 -0.000991 10 H 0.000826 0.000670 -0.002898 -0.001088 0.000164 -0.000061 11 H 0.000310 0.000464 0.002508 0.000164 0.001671 -0.000265 12 C -0.001796 -0.003934 -0.000991 -0.000061 -0.000265 0.002179 13 H -0.002666 -0.003815 0.001396 -0.000263 0.000456 -0.000610 14 H -0.000028 -0.000110 -0.001118 0.000142 -0.000239 0.000111 15 H -0.000379 -0.000903 0.000169 -0.000367 0.000612 -0.000632 16 C 0.002355 0.006476 -0.008478 -0.002365 -0.000500 -0.000403 17 H 0.000940 0.003704 0.004986 0.000800 -0.000025 -0.000375 18 H -0.000824 -0.002530 -0.003881 -0.000745 -0.000055 0.000145 19 H -0.000543 -0.001657 -0.002124 -0.000218 -0.000038 0.000164 20 O 0.013182 0.011962 0.001966 0.000061 0.000130 -0.000704 21 O -0.011899 -0.017060 -0.000299 0.000242 -0.000058 0.000975 13 14 15 16 17 18 1 H -0.000066 -0.000054 -0.000007 -0.000973 0.001068 -0.000263 2 C -0.000116 0.000219 -0.000067 -0.002068 -0.003340 0.001888 3 H -0.000046 0.000063 -0.000026 0.003465 -0.001488 0.000505 4 H 0.000001 0.000009 -0.000001 -0.000672 -0.001216 0.000327 5 C 0.000103 -0.000012 -0.000519 0.024205 0.002357 0.002670 6 C 0.000528 0.001629 0.000792 0.023713 -0.014854 0.009438 7 H -0.002666 -0.000028 -0.000379 0.002355 0.000940 -0.000824 8 H -0.003815 -0.000110 -0.000903 0.006476 0.003704 -0.002530 9 C 0.001396 -0.001118 0.000169 -0.008478 0.004986 -0.003881 10 H -0.000263 0.000142 -0.000367 -0.002365 0.000800 -0.000745 11 H 0.000456 -0.000239 0.000612 -0.000500 -0.000025 -0.000055 12 C -0.000610 0.000111 -0.000632 -0.000403 -0.000375 0.000145 13 H 0.004434 -0.000328 0.000951 -0.000181 -0.000071 0.000056 14 H -0.000328 0.000136 -0.000624 0.000004 -0.000086 0.000159 15 H 0.000951 -0.000624 0.001173 -0.000054 -0.000045 0.000009 16 C -0.000181 0.000004 -0.000054 -0.024558 0.009562 -0.008088 17 H -0.000071 -0.000086 -0.000045 0.009562 0.006768 -0.000845 18 H 0.000056 0.000159 0.000009 -0.008088 -0.000845 0.000074 19 H 0.000018 0.000029 0.000017 -0.005013 -0.008062 0.002601 20 O -0.000322 -0.000101 -0.000047 -0.009706 -0.003224 0.003542 21 O 0.000302 0.000131 0.000036 -0.007228 0.003478 -0.007997 19 20 21 1 H -0.000718 0.000362 -0.000277 2 C 0.003280 0.006505 -0.000498 3 H 0.000559 0.000850 -0.000046 4 H 0.001242 0.001863 -0.000145 5 C -0.006992 -0.000136 0.037910 6 C 0.006321 -0.036921 0.013112 7 H -0.000543 0.013182 -0.011899 8 H -0.001657 0.011962 -0.017060 9 C -0.002124 0.001966 -0.000299 10 H -0.000218 0.000061 0.000242 11 H -0.000038 0.000130 -0.000058 12 C 0.000164 -0.000704 0.000975 13 H 0.000018 -0.000322 0.000302 14 H 0.000029 -0.000101 0.000131 15 H 0.000017 -0.000047 0.000036 16 C -0.005013 -0.009706 -0.007228 17 H -0.008062 -0.003224 0.003478 18 H 0.002601 0.003542 -0.007997 19 H 0.009800 0.006445 -0.007627 20 O 0.006445 0.475889 -0.175756 21 O -0.007627 -0.175756 0.874079 Mulliken charges and spin densities: 1 2 1 H 0.241426 -0.000375 2 C -1.280900 0.008889 3 H 0.346595 0.000214 4 H 0.222437 0.000528 5 C 1.913360 -0.001500 6 C -0.537368 0.007977 7 H 0.284547 -0.000405 8 H 0.273413 -0.004776 9 C -0.375476 -0.001110 10 H 0.229930 -0.000603 11 H 0.232049 0.000628 12 C -1.045183 0.000345 13 H 0.265961 -0.000238 14 H 0.264701 -0.000068 15 H 0.246823 0.000090 16 C -1.346796 -0.000508 17 H 0.323034 0.000032 18 H 0.293244 -0.003815 19 H 0.196633 -0.002518 20 O -0.328824 0.295839 21 O -0.419605 0.701373 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.470443 0.009256 5 C 1.913360 -0.001500 6 C 0.020592 0.002795 9 C 0.086503 -0.001084 12 C -0.267698 0.000128 16 C -0.533885 -0.006808 20 O -0.328824 0.295839 21 O -0.419605 0.701373 Electronic spatial extent (au): = 1217.1305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0656 Y= 2.2359 Z= 0.5368 Tot= 3.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7169 YY= -52.5883 ZZ= -50.0380 XY= -4.1986 XZ= -1.3540 YZ= -0.5013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2692 YY= -0.1406 ZZ= 2.4098 XY= -4.1986 XZ= -1.3540 YZ= -0.5013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5419 YYY= -1.7995 ZZZ= -3.2928 XYY= 0.6811 XXY= 8.0464 XXZ= 3.5274 XZZ= -3.6861 YZZ= -2.2638 YYZ= 0.1243 XYZ= 0.8641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5325 YYYY= -360.7607 ZZZZ= -237.6742 XXXY= -0.5012 XXXZ= -0.5924 YYYX= 3.9536 YYYZ= -1.1564 ZZZX= 2.1719 ZZZY= 0.1781 XXYY= -236.8178 XXZZ= -208.2192 YYZZ= -99.3601 XXYZ= -1.1553 YYXZ= 1.8700 ZZXY= 4.4713 N-N= 4.110415572852D+02 E-N=-1.724093845637D+03 KE= 3.844809295806D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39935 -0.14250 -0.13321 2 C(13) -0.00100 -1.11925 -0.39938 -0.37334 3 H(1) -0.00046 -2.05521 -0.73335 -0.68554 4 H(1) -0.00010 -0.45998 -0.16413 -0.15343 5 C(13) -0.00942 -10.59185 -3.77944 -3.53306 6 C(13) 0.00281 3.15998 1.12756 1.05406 7 H(1) -0.00022 -0.98195 -0.35038 -0.32754 8 H(1) -0.00013 -0.57380 -0.20475 -0.19140 9 C(13) -0.00067 -0.75648 -0.26993 -0.25234 10 H(1) 0.00002 0.08155 0.02910 0.02720 11 H(1) 0.00018 0.78436 0.27988 0.26163 12 C(13) 0.00073 0.82390 0.29399 0.27482 13 H(1) -0.00001 -0.02832 -0.01011 -0.00945 14 H(1) -0.00001 -0.04250 -0.01516 -0.01417 15 H(1) 0.00007 0.32343 0.11541 0.10789 16 C(13) 0.00253 2.84221 1.01417 0.94806 17 H(1) -0.00044 -1.96087 -0.69969 -0.65408 18 H(1) -0.00009 -0.40020 -0.14280 -0.13349 19 H(1) -0.00025 -1.11356 -0.39735 -0.37144 20 O(17) 0.04001 -24.25254 -8.65391 -8.08978 21 O(17) 0.04007 -24.28780 -8.66649 -8.10154 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002333 0.004057 -0.001724 2 Atom -0.002146 0.006824 -0.004678 3 Atom -0.000837 0.003246 -0.002408 4 Atom -0.004692 0.009250 -0.004558 5 Atom 0.003251 0.003156 -0.006407 6 Atom 0.016353 -0.000803 -0.015551 7 Atom 0.008127 -0.005172 -0.002955 8 Atom 0.015082 -0.006884 -0.008199 9 Atom 0.003415 -0.001495 -0.001920 10 Atom 0.001998 -0.001025 -0.000973 11 Atom 0.001717 -0.000116 -0.001600 12 Atom 0.002927 -0.001377 -0.001550 13 Atom 0.001923 -0.001035 -0.000888 14 Atom 0.002226 -0.001047 -0.001179 15 Atom 0.001265 -0.000586 -0.000680 16 Atom -0.011310 -0.005644 0.016955 17 Atom -0.001103 0.000727 0.000376 18 Atom -0.004384 -0.003136 0.007520 19 Atom -0.005513 0.002970 0.002542 20 Atom 0.237519 -0.451341 0.213823 21 Atom 0.407743 -0.804815 0.397072 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004121 -0.002458 -0.004804 2 Atom 0.005599 -0.001621 -0.001354 3 Atom 0.002968 -0.000180 -0.000013 4 Atom 0.000535 -0.000162 -0.001395 5 Atom 0.010170 0.003677 0.003931 6 Atom -0.009369 0.003722 -0.002564 7 Atom 0.002280 -0.005716 -0.000596 8 Atom 0.001054 0.004151 -0.001220 9 Atom 0.001438 0.001022 0.000026 10 Atom 0.001597 0.001645 0.000748 11 Atom 0.002196 0.000078 0.000077 12 Atom 0.000031 -0.000111 0.000066 13 Atom 0.000285 -0.000593 -0.000035 14 Atom -0.000240 0.000447 -0.000083 15 Atom 0.000414 0.000206 0.000065 16 Atom 0.005037 0.004224 0.005487 17 Atom 0.003276 0.002631 0.003381 18 Atom 0.003427 0.007615 0.005998 19 Atom -0.000470 -0.000520 0.008335 20 Atom -0.616236 -1.031740 0.673694 21 Atom -1.161350 -1.878692 1.170668 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.413 -0.861 -0.805 0.5737 0.1728 0.8006 1 H(1) Bbb -0.0043 -2.300 -0.821 -0.767 0.7177 -0.5771 -0.3897 Bcc 0.0088 4.713 1.682 1.572 0.3947 0.7982 -0.4551 Baa -0.0058 -0.772 -0.275 -0.258 0.6585 -0.2155 0.7211 2 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 -0.6133 0.4017 0.6800 Bcc 0.0098 1.311 0.468 0.437 0.4362 0.8901 -0.1324 Baa -0.0026 -1.364 -0.487 -0.455 0.6184 -0.3146 0.7201 3 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.6330 0.3435 0.6937 Bcc 0.0048 2.565 0.915 0.856 0.4656 0.8849 -0.0133 Baa -0.0048 -2.568 -0.916 -0.857 0.7323 0.0396 0.6799 4 H(1) Bbb -0.0046 -2.453 -0.875 -0.818 -0.6799 0.0994 0.7265 Bcc 0.0094 5.021 1.792 1.675 0.0388 0.9943 -0.0997 Baa -0.0078 -1.049 -0.374 -0.350 -0.0187 -0.3218 0.9466 5 C(13) Bbb -0.0069 -0.929 -0.332 -0.310 0.7280 -0.6534 -0.2077 Bcc 0.0147 1.978 0.706 0.660 0.6853 0.6852 0.2465 Baa -0.0162 -2.168 -0.773 -0.723 -0.0797 0.1167 0.9900 6 C(13) Bbb -0.0049 -0.653 -0.233 -0.218 0.4136 0.9075 -0.0737 Bcc 0.0210 2.820 1.006 0.941 0.9070 -0.4036 0.1206 Baa -0.0058 -3.087 -1.102 -1.030 -0.3476 0.7662 -0.5405 7 H(1) Bbb -0.0051 -2.721 -0.971 -0.908 0.2158 0.6263 0.7491 Bcc 0.0109 5.808 2.073 1.937 0.9125 0.1438 -0.3831 Baa -0.0096 -5.134 -1.832 -1.712 -0.1665 0.4542 0.8752 8 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 0.0443 0.8901 -0.4535 Bcc 0.0158 8.447 3.014 2.817 0.9851 0.0367 0.1683 Baa -0.0022 -0.301 -0.108 -0.101 -0.2748 0.4972 0.8230 9 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 -0.1243 0.8304 -0.5432 Bcc 0.0040 0.533 0.190 0.178 0.9534 0.2515 0.1664 Baa -0.0017 -0.933 -0.333 -0.311 -0.0232 0.7431 -0.6688 10 H(1) Bbb -0.0017 -0.896 -0.320 -0.299 -0.5286 0.5587 0.6391 Bcc 0.0034 1.829 0.653 0.610 0.8486 0.3683 0.3798 Baa -0.0016 -0.861 -0.307 -0.287 0.2611 -0.4270 0.8657 11 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 -0.4895 0.7144 0.5000 Bcc 0.0032 1.698 0.606 0.566 0.8320 0.5544 0.0225 Baa -0.0016 -0.211 -0.075 -0.071 0.0255 -0.3197 0.9472 12 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.0014 0.9475 0.3197 Bcc 0.0029 0.393 0.140 0.131 0.9997 0.0068 -0.0246 Baa -0.0011 -0.571 -0.204 -0.190 -0.1518 0.9366 -0.3158 13 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 0.1554 0.3381 0.9282 Bcc 0.0021 1.104 0.394 0.368 0.9761 0.0919 -0.1969 Baa -0.0013 -0.667 -0.238 -0.223 -0.1050 0.2649 0.9586 14 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 0.1052 0.9614 -0.2541 Bcc 0.0023 1.229 0.438 0.410 0.9889 -0.0741 0.1288 Baa -0.0007 -0.380 -0.136 -0.127 0.0068 -0.4716 0.8818 15 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 -0.2331 0.8568 0.4600 Bcc 0.0014 0.734 0.262 0.245 0.9724 0.2086 0.1041 Baa -0.0143 -1.917 -0.684 -0.639 0.8722 -0.4880 -0.0322 16 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 0.4575 0.8374 -0.2993 Bcc 0.0191 2.568 0.916 0.857 0.1731 0.2463 0.9536 Baa -0.0036 -1.916 -0.684 -0.639 0.8111 -0.5834 -0.0407 17 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 -0.3154 -0.4950 0.8096 Bcc 0.0063 3.365 1.201 1.123 0.4925 0.6439 0.5855 Baa -0.0082 -4.362 -1.557 -1.455 0.9105 -0.1711 -0.3764 18 H(1) Bbb -0.0058 -3.111 -1.110 -1.038 0.0017 0.9118 -0.4106 Bcc 0.0140 7.473 2.667 2.493 0.4134 0.3732 0.8305 Baa -0.0056 -2.994 -1.068 -0.999 0.5466 -0.5679 0.6154 19 H(1) Bbb -0.0055 -2.941 -1.050 -0.981 0.8363 0.4071 -0.3672 Bcc 0.0111 5.935 2.118 1.980 -0.0420 0.7154 0.6974 Baa -0.8731 63.174 22.542 21.073 -0.1380 0.7778 -0.6132 20 O(17) Bbb -0.7798 56.423 20.133 18.821 0.7497 0.4866 0.4485 Bcc 1.6528 -119.596 -42.675 -39.893 -0.6472 0.3978 0.6503 Baa -1.5216 110.103 39.288 36.727 0.1516 0.9028 -0.4024 21 O(17) Bbb -1.4748 106.716 38.079 35.597 0.7455 0.1629 0.6463 Bcc 2.9964 -216.820 -77.367 -72.323 0.6491 -0.3980 -0.6483 --------------------------------------------------------------------------------- 1\1\GINC-NODE220\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O2(2)\ROOT\24-Jan-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.601077 9568,1.49192479,-1.841642028\C,-0.784084854,1.6511177869,-0.7793615046 \H,-0.055944236,2.3691643554,-0.4062253167\H,-1.7778083492,2.080579573 ,-0.6569995572\C,-0.6718350781,0.34781785,-0.0095905647\C,0.6334530084 ,-0.3971242572,-0.2792121776\H,0.7162425189,-0.5543710569,-1.358095006 2\H,0.5540133202,-1.3845670402,0.179303896\C,1.894208151,0.2960196722, 0.2276124981\H,1.8319377437,0.4352312622,1.3086753689\H,1.977748394,1. 2926298679,-0.2113337817\C,3.1480833043,-0.50398403,-0.1031592211\H,3. 2562697883,-0.6331950871,-1.1811678836\H,3.1069580673,-1.4971510678,0. 3465089618\H,4.044120376,-0.0056390127,0.2659496431\C,-0.9681660597,0. 5321595311,1.468097308\H,-0.2500837105,1.2234530822,1.9066378968\H,-0. 9080422525,-0.4177438969,1.9954079929\H,-1.9665046377,0.947185347,1.60 38185695\O,-1.7622191803,-0.4665521184,-0.5996568153\O,-1.9026803575,- 1.6272795509,-0.0376302784\\Version=EM64L-G09RevD.01\State=2-A\HF=-386 .8241517\S2=0.754651\S2-1=0.\S2A=0.750014\RMSD=1.613e-09\RMSF=1.155e-0 5\Dipole=0.8103015,0.8816105,0.2123096\Quadrupole=-1.6701189,-0.120155 2,1.7902741,-3.1245337,-1.0097578,-0.3781615\PG=C01 [X(C6H13O2)]\\@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 3 days 5 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 17:03:17 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: "2-mp-avtz-r03.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.6010779568,1.49192479,-1.841642028 C,0,-0.784084854,1.6511177869,-0.7793615046 H,0,-0.055944236,2.3691643554,-0.4062253167 H,0,-1.7778083492,2.080579573,-0.6569995572 C,0,-0.6718350781,0.34781785,-0.0095905647 C,0,0.6334530084,-0.3971242572,-0.2792121776 H,0,0.7162425189,-0.5543710569,-1.3580950062 H,0,0.5540133202,-1.3845670402,0.179303896 C,0,1.894208151,0.2960196722,0.2276124981 H,0,1.8319377437,0.4352312622,1.3086753689 H,0,1.977748394,1.2926298679,-0.2113337817 C,0,3.1480833043,-0.50398403,-0.1031592211 H,0,3.2562697883,-0.6331950871,-1.1811678836 H,0,3.1069580673,-1.4971510678,0.3465089618 H,0,4.044120376,-0.0056390127,0.2659496431 C,0,-0.9681660597,0.5321595311,1.468097308 H,0,-0.2500837105,1.2234530822,1.9066378968 H,0,-0.9080422525,-0.4177438969,1.9954079929 H,0,-1.9665046377,0.947185347,1.6038185695 O,0,-1.7622191803,-0.4665521184,-0.5996568153 O,0,-1.9026803575,-1.6272795509,-0.0376302784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5269 calculate D2E/DX2 analytically ! ! R6 R(5,16) 1.5183 calculate D2E/DX2 analytically ! ! R7 R(5,20) 1.4833 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0916 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5254 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0918 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0922 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5237 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.091 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.089 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0897 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.2973 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.554 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6803 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.8892 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1555 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.065 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4253 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.1161 calculate D2E/DX2 analytically ! ! A8 A(2,5,16) 112.0179 calculate D2E/DX2 analytically ! ! A9 A(2,5,20) 102.4337 calculate D2E/DX2 analytically ! ! A10 A(6,5,16) 113.4488 calculate D2E/DX2 analytically ! ! A11 A(6,5,20) 106.8761 calculate D2E/DX2 analytically ! ! A12 A(16,5,20) 108.0794 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.0064 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7549 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.226 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.8505 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.3058 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.3679 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8647 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.1405 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 111.6813 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.6166 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1986 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2024 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.993 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 110.9448 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 111.2858 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.647 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.8956 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.9205 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.8956 calculate D2E/DX2 analytically ! ! A32 A(5,16,18) 110.785 calculate D2E/DX2 analytically ! ! A33 A(5,16,19) 110.2596 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 108.8196 calculate D2E/DX2 analytically ! ! A35 A(17,16,19) 108.1924 calculate D2E/DX2 analytically ! ! A36 A(18,16,19) 108.8302 calculate D2E/DX2 analytically ! ! A37 A(5,20,21) 113.483 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 52.1708 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,16) -178.0876 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,20) -62.4963 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.9611 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,16) 61.7806 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,20) 177.3719 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.6978 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,16) -57.5605 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,20) 58.0308 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -55.7163 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -170.8117 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 66.7917 calculate D2E/DX2 analytically ! ! D13 D(16,5,6,7) 175.2725 calculate D2E/DX2 analytically ! ! D14 D(16,5,6,8) 60.1771 calculate D2E/DX2 analytically ! ! D15 D(16,5,6,9) -62.2195 calculate D2E/DX2 analytically ! ! D16 D(20,5,6,7) 56.2549 calculate D2E/DX2 analytically ! ! D17 D(20,5,6,8) -58.8405 calculate D2E/DX2 analytically ! ! D18 D(20,5,6,9) 178.7629 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -61.2217 calculate D2E/DX2 analytically ! ! D20 D(2,5,16,18) 178.4925 calculate D2E/DX2 analytically ! ! D21 D(2,5,16,19) 57.9551 calculate D2E/DX2 analytically ! ! D22 D(6,5,16,17) 68.3473 calculate D2E/DX2 analytically ! ! D23 D(6,5,16,18) -51.9385 calculate D2E/DX2 analytically ! ! D24 D(6,5,16,19) -172.4759 calculate D2E/DX2 analytically ! ! D25 D(20,5,16,17) -173.3279 calculate D2E/DX2 analytically ! ! D26 D(20,5,16,18) 66.3863 calculate D2E/DX2 analytically ! ! D27 D(20,5,16,19) -54.1512 calculate D2E/DX2 analytically ! ! D28 D(2,5,20,21) -176.7398 calculate D2E/DX2 analytically ! ! D29 D(6,5,20,21) 64.1163 calculate D2E/DX2 analytically ! ! D30 D(16,5,20,21) -58.3274 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 59.5921 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -57.5609 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -179.0817 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -178.5977 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 64.2494 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -57.2715 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.9365 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -179.0894 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 59.3898 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 60.0991 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -59.541 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,15) -179.7205 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -178.1893 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 62.1705 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,15) -58.009 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -61.9628 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 178.3971 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,15) 58.2176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601078 1.491925 -1.841642 2 6 0 -0.784085 1.651118 -0.779362 3 1 0 -0.055944 2.369164 -0.406225 4 1 0 -1.777808 2.080580 -0.657000 5 6 0 -0.671835 0.347818 -0.009591 6 6 0 0.633453 -0.397124 -0.279212 7 1 0 0.716243 -0.554371 -1.358095 8 1 0 0.554013 -1.384567 0.179304 9 6 0 1.894208 0.296020 0.227612 10 1 0 1.831938 0.435231 1.308675 11 1 0 1.977748 1.292630 -0.211334 12 6 0 3.148083 -0.503984 -0.103159 13 1 0 3.256270 -0.633195 -1.181168 14 1 0 3.106958 -1.497151 0.346509 15 1 0 4.044120 -0.005639 0.265950 16 6 0 -0.968166 0.532160 1.468097 17 1 0 -0.250084 1.223453 1.906638 18 1 0 -0.908042 -0.417744 1.995408 19 1 0 -1.966505 0.947185 1.603819 20 8 0 -1.762219 -0.466552 -0.599657 21 8 0 -1.902680 -1.627280 -0.037630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089621 0.000000 3 H 1.768372 1.088582 0.000000 4 H 1.770476 1.089448 1.763798 0.000000 5 C 2.161111 1.517807 2.149996 2.155175 0.000000 6 C 2.744770 2.540641 2.853726 3.477919 1.526896 7 H 2.481225 2.729486 3.170077 3.695239 2.135221 8 H 3.700360 3.453249 3.847778 4.259582 2.130620 9 C 3.455207 3.165998 2.915952 4.177427 2.577504 10 H 4.118333 3.561159 3.200794 4.427337 2.830962 11 H 3.057445 2.842339 2.309289 3.863119 2.820224 12 C 4.589356 4.534717 4.314235 5.590270 3.914856 13 H 4.453256 4.658755 4.537120 5.742932 4.214853 14 H 5.241384 5.130243 5.051629 6.137437 4.220189 15 H 5.316249 5.210478 4.785608 6.252919 4.737203 16 C 3.465585 2.517345 2.778457 2.751211 1.518340 17 H 3.774239 2.771759 2.588374 3.104971 2.148614 18 H 4.296977 3.463365 3.776344 3.746115 2.159143 19 H 3.745975 2.751942 3.116495 2.536038 2.153718 20 O 2.593532 2.339565 3.315129 2.547825 1.483346 21 O 3.831196 3.542501 4.417902 3.761307 2.327397 6 7 8 9 10 6 C 0.000000 7 H 1.093421 0.000000 8 H 1.091600 1.754748 0.000000 9 C 1.525393 2.150636 2.150076 0.000000 10 H 2.156518 3.055446 2.494040 1.091767 0.000000 11 H 2.160326 2.513538 3.057287 1.092193 1.751234 12 C 2.523050 2.737015 2.753981 1.523686 2.146542 13 H 2.783599 2.547402 3.117312 2.168713 3.060976 14 H 2.778455 3.083834 2.560890 2.168031 2.507098 15 H 3.476077 3.743447 3.753638 2.171311 2.485034 16 C 2.545946 3.464844 2.766199 3.128538 2.806313 17 H 2.860917 3.840954 3.229864 2.877020 2.305139 18 H 2.747823 3.728666 2.524002 3.389272 2.950705 19 H 3.480338 4.269044 3.717435 4.150068 3.844135 20 O 2.418005 2.593398 2.610453 3.825618 4.168082 21 O 2.829066 3.123062 2.478167 4.264481 4.473686 11 12 13 14 15 11 H 0.000000 12 C 2.146906 0.000000 13 H 2.506790 1.091102 0.000000 14 H 3.060912 1.090997 1.761394 0.000000 15 H 2.486603 1.089712 1.763146 1.763341 0.000000 16 C 3.475229 4.526141 5.120792 4.688571 5.182413 17 H 3.074707 4.309392 5.027544 4.594063 4.758436 18 H 4.015330 4.567666 5.241999 4.472607 5.261632 19 H 4.355599 5.583787 6.126265 5.770237 6.231002 20 O 4.151250 4.935482 5.054815 5.066187 5.888573 21 O 4.859400 5.174582 5.376862 5.026030 6.171411 16 17 18 19 20 16 C 0.000000 17 H 1.088966 0.000000 18 H 1.088112 1.770400 0.000000 19 H 1.089654 1.764688 1.771078 0.000000 20 O 2.429723 3.379968 2.732464 2.625965 0.000000 21 O 2.793512 3.825955 2.566228 3.053899 1.297263 21 21 O 0.000000 Stoichiometry C6H13O2(2) Framework group C1[X(C6H13O2)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.599534 1.489338 -1.842914 2 6 0 -0.781809 1.650055 -0.780737 3 1 0 -0.051677 2.366555 -0.408520 4 1 0 -1.774366 2.082244 -0.658508 5 6 0 -0.672753 0.347223 -0.009716 6 6 0 0.630496 -0.401407 -0.278986 7 1 0 0.712555 -0.559932 -1.357737 8 1 0 0.548600 -1.388187 0.180525 9 6 0 1.893215 0.288924 0.226788 10 1 0 1.831628 0.429361 1.307732 11 1 0 1.979241 1.284879 -0.213163 12 6 0 3.144889 -0.514693 -0.103562 13 1 0 3.252418 -0.645248 -1.181474 14 1 0 3.101290 -1.507306 0.347096 15 1 0 4.042339 -0.018339 0.264795 16 6 0 -0.968164 0.533795 1.467876 17 1 0 -0.248141 1.223632 1.905526 18 1 0 -0.910378 -0.415744 1.996104 19 1 0 -1.965370 0.951573 1.603480 20 8 0 -1.765445 -0.464862 -0.598662 21 8 0 -1.908786 -1.624664 -0.035453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9663920 1.2276490 1.0941497 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 765 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 927 primitive gaussians, 765 cartesian basis functions 33 alpha electrons 32 beta electrons nuclear repulsion energy 411.0553821996 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 411.0415572852 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "2-mp-avtz-r03.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) = -386.824151728 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0061 = 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: 1 667 NBasis= 667 NAE= 33 NBE= 32 NFC= 0 NFV= 0 NROrb= 667 NOA= 33 NOB= 32 NVA= 634 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.11837012D+03 **** Warning!!: The largest beta MO coefficient is 0.10776611D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.25D-14 1.52D-09 XBig12= 6.61D+01 1.32D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-14 1.52D-09 XBig12= 8.40D+00 2.88D-01. 63 vectors produced by pass 2 Test12= 6.25D-14 1.52D-09 XBig12= 6.00D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 6.25D-14 1.52D-09 XBig12= 1.13D-02 9.45D-03. 63 vectors produced by pass 4 Test12= 6.25D-14 1.52D-09 XBig12= 1.33D-04 9.82D-04. 63 vectors produced by pass 5 Test12= 6.25D-14 1.52D-09 XBig12= 1.31D-06 9.41D-05. 63 vectors produced by pass 6 Test12= 6.25D-14 1.52D-09 XBig12= 1.52D-08 1.04D-05. 30 vectors produced by pass 7 Test12= 6.25D-14 1.52D-09 XBig12= 1.48D-10 9.65D-07. 4 vectors produced by pass 8 Test12= 6.25D-14 1.52D-09 XBig12= 1.28D-12 8.03D-08. 3 vectors produced by pass 9 Test12= 6.25D-14 1.52D-09 XBig12= 1.32D-14 7.90D-09. 1 vectors produced by pass 10 Test12= 6.25D-14 1.52D-09 XBig12= 1.59D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 66 vectors. Isotropic polarizability for W= 0.000000 84.20 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36305 -19.31358 -10.36060 -10.29136 -10.28870 Alpha occ. eigenvalues -- -10.28751 -10.28391 -10.27852 -1.29938 -0.99141 Alpha occ. eigenvalues -- -0.90582 -0.86130 -0.80472 -0.79301 -0.70985 Alpha occ. eigenvalues -- -0.65827 -0.60310 -0.59363 -0.58165 -0.56274 Alpha occ. eigenvalues -- -0.53802 -0.50823 -0.50562 -0.49228 -0.48083 Alpha occ. eigenvalues -- -0.46632 -0.46136 -0.43862 -0.43018 -0.42151 Alpha occ. eigenvalues -- -0.41489 -0.35730 -0.35405 Alpha virt. eigenvalues -- 0.02790 0.03478 0.03703 0.04204 0.05180 Alpha virt. eigenvalues -- 0.05317 0.05775 0.05971 0.06890 0.07593 Alpha virt. eigenvalues -- 0.07997 0.08162 0.09462 0.09767 0.10978 Alpha virt. eigenvalues -- 0.11132 0.11591 0.11763 0.12081 0.12866 Alpha virt. eigenvalues -- 0.13319 0.13688 0.14023 0.14374 0.14764 Alpha virt. eigenvalues -- 0.15046 0.15212 0.15807 0.16089 0.17176 Alpha virt. eigenvalues -- 0.17477 0.17882 0.18211 0.18611 0.19696 Alpha virt. eigenvalues -- 0.20243 0.20740 0.20897 0.21809 0.22021 Alpha virt. eigenvalues -- 0.23005 0.23379 0.24033 0.24045 0.25161 Alpha virt. eigenvalues -- 0.25756 0.26149 0.26339 0.26824 0.28078 Alpha virt. eigenvalues -- 0.28593 0.28838 0.29044 0.29466 0.29707 Alpha virt. eigenvalues -- 0.29892 0.30394 0.31299 0.31719 0.31903 Alpha virt. eigenvalues -- 0.32907 0.33509 0.33919 0.34590 0.34824 Alpha virt. eigenvalues -- 0.35008 0.35538 0.35803 0.36148 0.36558 Alpha virt. eigenvalues -- 0.37237 0.37786 0.38205 0.38280 0.38753 Alpha virt. eigenvalues -- 0.39063 0.39846 0.40503 0.40719 0.41630 Alpha virt. eigenvalues -- 0.42118 0.42561 0.42641 0.42889 0.42950 Alpha virt. eigenvalues -- 0.43366 0.43805 0.44133 0.44355 0.45142 Alpha virt. eigenvalues -- 0.45301 0.46630 0.47458 0.47691 0.48293 Alpha virt. eigenvalues -- 0.48601 0.48934 0.49445 0.50092 0.50577 Alpha virt. eigenvalues -- 0.51078 0.51230 0.52125 0.52797 0.53049 Alpha virt. eigenvalues -- 0.53877 0.54350 0.54575 0.54733 0.55819 Alpha virt. eigenvalues -- 0.56345 0.56851 0.58295 0.58714 0.59117 Alpha virt. eigenvalues -- 0.59442 0.60102 0.60296 0.60675 0.61550 Alpha virt. eigenvalues -- 0.61991 0.62705 0.63526 0.64065 0.64493 Alpha virt. eigenvalues -- 0.65365 0.66632 0.66982 0.68034 0.68419 Alpha virt. eigenvalues -- 0.69132 0.69807 0.70601 0.70956 0.71756 Alpha virt. eigenvalues -- 0.72629 0.72826 0.74278 0.74541 0.75105 Alpha virt. eigenvalues -- 0.75965 0.77310 0.77746 0.78146 0.78794 Alpha virt. eigenvalues -- 0.79348 0.79723 0.80363 0.80864 0.81366 Alpha virt. eigenvalues -- 0.81957 0.82237 0.83389 0.84029 0.84281 Alpha virt. eigenvalues -- 0.85006 0.85606 0.86004 0.86581 0.87449 Alpha virt. eigenvalues -- 0.88063 0.88085 0.89378 0.89620 0.89886 Alpha virt. eigenvalues -- 0.90443 0.90759 0.91620 0.92612 0.93034 Alpha virt. eigenvalues -- 0.93211 0.93497 0.94234 0.94775 0.95659 Alpha virt. eigenvalues -- 0.96281 0.96560 0.96760 0.98287 0.98883 Alpha virt. eigenvalues -- 0.99320 1.00529 1.01167 1.01891 1.02234 Alpha virt. eigenvalues -- 1.02760 1.03490 1.04538 1.05149 1.06569 Alpha virt. eigenvalues -- 1.07014 1.07303 1.07861 1.08753 1.08958 Alpha virt. eigenvalues -- 1.09859 1.10434 1.11130 1.11755 1.12944 Alpha virt. eigenvalues -- 1.13244 1.13852 1.14670 1.15348 1.16316 Alpha virt. eigenvalues -- 1.16951 1.17510 1.17822 1.18797 1.19624 Alpha virt. eigenvalues -- 1.20289 1.20601 1.21241 1.21755 1.22821 Alpha virt. eigenvalues -- 1.23031 1.24320 1.25652 1.26320 1.26699 Alpha virt. eigenvalues -- 1.27100 1.29051 1.29275 1.30579 1.31317 Alpha virt. eigenvalues -- 1.31615 1.32937 1.33174 1.34025 1.34333 Alpha virt. eigenvalues -- 1.35845 1.36823 1.37572 1.38032 1.39328 Alpha virt. eigenvalues -- 1.39687 1.40516 1.41183 1.41510 1.42536 Alpha virt. eigenvalues -- 1.43304 1.44023 1.44944 1.45189 1.45588 Alpha virt. eigenvalues -- 1.46967 1.48536 1.49060 1.49351 1.50614 Alpha virt. eigenvalues -- 1.51690 1.52346 1.53150 1.53570 1.54124 Alpha virt. eigenvalues -- 1.55157 1.55397 1.56112 1.57262 1.57903 Alpha virt. eigenvalues -- 1.58966 1.59438 1.59831 1.60691 1.61584 Alpha virt. eigenvalues -- 1.61868 1.62392 1.63024 1.63373 1.63762 Alpha virt. eigenvalues -- 1.64249 1.64731 1.65558 1.66160 1.66921 Alpha virt. eigenvalues -- 1.67429 1.69075 1.69254 1.70156 1.71205 Alpha virt. eigenvalues -- 1.71304 1.72328 1.73396 1.73652 1.74216 Alpha virt. eigenvalues -- 1.74956 1.76601 1.77271 1.78080 1.78482 Alpha virt. eigenvalues -- 1.79371 1.80734 1.80791 1.81354 1.81633 Alpha virt. eigenvalues -- 1.82443 1.83650 1.84230 1.85298 1.86632 Alpha virt. eigenvalues -- 1.87039 1.87930 1.88680 1.90449 1.91690 Alpha virt. eigenvalues -- 1.92362 1.93002 1.94991 1.95153 1.95396 Alpha virt. eigenvalues -- 1.96824 1.98164 1.98641 2.00401 2.00989 Alpha virt. eigenvalues -- 2.01955 2.02503 2.03653 2.04537 2.06069 Alpha virt. eigenvalues -- 2.06443 2.07373 2.08308 2.08779 2.10136 Alpha virt. eigenvalues -- 2.10229 2.11625 2.12704 2.13554 2.14756 Alpha virt. eigenvalues -- 2.16134 2.17283 2.17520 2.17957 2.19601 Alpha virt. eigenvalues -- 2.19867 2.20866 2.21757 2.22232 2.23940 Alpha virt. eigenvalues -- 2.25782 2.26685 2.27442 2.29473 2.29577 Alpha virt. eigenvalues -- 2.31644 2.31885 2.32715 2.33834 2.34329 Alpha virt. eigenvalues -- 2.34734 2.35639 2.36860 2.38442 2.39352 Alpha virt. eigenvalues -- 2.40719 2.42212 2.45301 2.47089 2.47547 Alpha virt. eigenvalues -- 2.48244 2.48933 2.51683 2.56171 2.57871 Alpha virt. eigenvalues -- 2.58933 2.60029 2.62771 2.64807 2.66357 Alpha virt. eigenvalues -- 2.68032 2.69318 2.72394 2.73431 2.75986 Alpha virt. eigenvalues -- 2.77834 2.81257 2.82267 2.88175 2.93496 Alpha virt. eigenvalues -- 2.94779 3.00571 3.00929 3.03628 3.06801 Alpha virt. eigenvalues -- 3.09053 3.10798 3.14037 3.16222 3.21597 Alpha virt. eigenvalues -- 3.23515 3.24099 3.25110 3.26153 3.30103 Alpha virt. eigenvalues -- 3.30908 3.31443 3.32123 3.32613 3.33692 Alpha virt. eigenvalues -- 3.35936 3.36926 3.38843 3.39629 3.41103 Alpha virt. eigenvalues -- 3.42780 3.44141 3.45626 3.46036 3.47234 Alpha virt. eigenvalues -- 3.49221 3.49618 3.50633 3.51760 3.52810 Alpha virt. eigenvalues -- 3.53288 3.54523 3.55092 3.55806 3.57765 Alpha virt. eigenvalues -- 3.58499 3.59369 3.60849 3.61225 3.62064 Alpha virt. eigenvalues -- 3.64495 3.65475 3.65924 3.66633 3.67177 Alpha virt. eigenvalues -- 3.67442 3.68973 3.69529 3.70276 3.71288 Alpha virt. eigenvalues -- 3.73386 3.74305 3.75030 3.76635 3.77273 Alpha virt. eigenvalues -- 3.77938 3.78509 3.79778 3.81778 3.83458 Alpha virt. eigenvalues -- 3.84406 3.84932 3.85392 3.87597 3.88052 Alpha virt. eigenvalues -- 3.89318 3.91460 3.91696 3.93083 3.93574 Alpha virt. eigenvalues -- 3.96409 3.97454 3.98515 3.99859 4.00897 Alpha virt. eigenvalues -- 4.02397 4.03111 4.04151 4.05368 4.06088 Alpha virt. eigenvalues -- 4.07503 4.08255 4.09359 4.10667 4.11998 Alpha virt. eigenvalues -- 4.13856 4.14641 4.16171 4.17456 4.18737 Alpha virt. eigenvalues -- 4.20399 4.21105 4.24342 4.24915 4.26381 Alpha virt. eigenvalues -- 4.27315 4.29280 4.30430 4.30984 4.32356 Alpha virt. eigenvalues -- 4.37174 4.38218 4.40586 4.42206 4.43224 Alpha virt. eigenvalues -- 4.45949 4.46542 4.48800 4.49292 4.50110 Alpha virt. eigenvalues -- 4.51707 4.51838 4.54167 4.55340 4.56274 Alpha virt. eigenvalues -- 4.58617 4.59686 4.60842 4.61143 4.62255 Alpha virt. eigenvalues -- 4.63051 4.65072 4.66432 4.67790 4.68225 Alpha virt. eigenvalues -- 4.69935 4.71910 4.72601 4.73295 4.74178 Alpha virt. eigenvalues -- 4.77173 4.79099 4.80239 4.82359 4.83567 Alpha virt. eigenvalues -- 4.85462 4.86664 4.87753 4.88515 4.89018 Alpha virt. eigenvalues -- 4.92309 4.94107 4.95150 4.96937 4.98907 Alpha virt. eigenvalues -- 5.01148 5.01613 5.02774 5.03766 5.06113 Alpha virt. eigenvalues -- 5.07155 5.07937 5.10471 5.10981 5.14192 Alpha virt. eigenvalues -- 5.14581 5.16054 5.17243 5.19290 5.20748 Alpha virt. eigenvalues -- 5.21723 5.23333 5.25834 5.26271 5.27439 Alpha virt. eigenvalues -- 5.29451 5.32756 5.33318 5.34405 5.34736 Alpha virt. eigenvalues -- 5.35967 5.36753 5.40040 5.42417 5.43930 Alpha virt. eigenvalues -- 5.45126 5.48079 5.48476 5.51261 5.52126 Alpha virt. eigenvalues -- 5.53049 5.56103 5.57064 5.59746 5.61103 Alpha virt. eigenvalues -- 5.63004 5.67446 5.71527 5.74212 5.77741 Alpha virt. eigenvalues -- 5.78613 5.83567 5.85179 5.87943 5.89031 Alpha virt. eigenvalues -- 5.91930 5.93259 5.93948 5.95870 5.97228 Alpha virt. eigenvalues -- 5.99606 6.02168 6.03462 6.06597 6.07473 Alpha virt. eigenvalues -- 6.08489 6.10290 6.12704 6.25421 6.27632 Alpha virt. eigenvalues -- 6.31158 6.32201 6.35855 6.40266 6.50148 Alpha virt. eigenvalues -- 6.52864 6.56493 6.57492 6.59007 6.61877 Alpha virt. eigenvalues -- 6.65422 6.66341 6.67209 6.68006 6.71460 Alpha virt. eigenvalues -- 6.74737 6.80143 6.82958 6.86224 6.94536 Alpha virt. eigenvalues -- 7.00430 7.06479 7.20554 7.21367 7.28192 Alpha virt. eigenvalues -- 7.35217 7.42909 7.51412 7.83545 8.02185 Alpha virt. eigenvalues -- 8.40310 13.70980 15.66426 17.34360 17.52931 Alpha virt. eigenvalues -- 17.64513 18.06389 18.18919 19.73512 Beta occ. eigenvalues -- -19.35397 -19.29688 -10.36094 -10.29137 -10.28848 Beta occ. eigenvalues -- -10.28752 -10.28374 -10.27850 -1.27066 -0.97146 Beta occ. eigenvalues -- -0.89648 -0.84838 -0.80361 -0.79212 -0.70686 Beta occ. eigenvalues -- -0.65041 -0.59437 -0.57725 -0.56482 -0.55507 Beta occ. eigenvalues -- -0.51146 -0.50463 -0.49968 -0.48584 -0.46951 Beta occ. eigenvalues -- -0.46559 -0.46102 -0.43610 -0.42731 -0.41460 Beta occ. eigenvalues -- -0.40944 -0.33811 Beta virt. eigenvalues -- -0.02274 0.02791 0.03484 0.03711 0.04223 Beta virt. eigenvalues -- 0.05184 0.05322 0.05792 0.06005 0.06941 Beta virt. eigenvalues -- 0.07602 0.08013 0.08189 0.09510 0.09796 Beta virt. eigenvalues -- 0.10988 0.11152 0.11606 0.11770 0.12104 Beta virt. eigenvalues -- 0.12922 0.13435 0.13699 0.14100 0.14390 Beta virt. eigenvalues -- 0.14806 0.15055 0.15268 0.15837 0.16113 Beta virt. eigenvalues -- 0.17321 0.17622 0.17910 0.18230 0.18692 Beta virt. eigenvalues -- 0.19734 0.20331 0.20750 0.20984 0.21905 Beta virt. eigenvalues -- 0.22136 0.23184 0.23519 0.24058 0.24678 Beta virt. eigenvalues -- 0.25192 0.25764 0.26325 0.26522 0.26875 Beta virt. eigenvalues -- 0.28117 0.28664 0.28995 0.29176 0.29501 Beta virt. eigenvalues -- 0.29964 0.29987 0.30641 0.31321 0.31879 Beta virt. eigenvalues -- 0.31966 0.32934 0.33564 0.33982 0.34621 Beta virt. eigenvalues -- 0.34899 0.35024 0.35572 0.35804 0.36174 Beta virt. eigenvalues -- 0.36580 0.37242 0.37811 0.38251 0.38306 Beta virt. eigenvalues -- 0.38773 0.39088 0.39896 0.40527 0.40750 Beta virt. eigenvalues -- 0.41659 0.42161 0.42576 0.42654 0.42910 Beta virt. eigenvalues -- 0.42975 0.43411 0.43813 0.44191 0.44393 Beta virt. eigenvalues -- 0.45181 0.45380 0.46665 0.47458 0.47711 Beta virt. eigenvalues -- 0.48314 0.48646 0.48944 0.49461 0.50119 Beta virt. eigenvalues -- 0.50607 0.51092 0.51235 0.52136 0.52851 Beta virt. eigenvalues -- 0.53085 0.53891 0.54354 0.54612 0.54738 Beta virt. eigenvalues -- 0.55873 0.56367 0.56920 0.58354 0.58721 Beta virt. eigenvalues -- 0.59126 0.59455 0.60116 0.60371 0.60722 Beta virt. eigenvalues -- 0.61558 0.62025 0.62732 0.63585 0.64158 Beta virt. eigenvalues -- 0.64620 0.65423 0.66680 0.67014 0.68073 Beta virt. eigenvalues -- 0.68492 0.69178 0.69884 0.70644 0.71026 Beta virt. eigenvalues -- 0.71812 0.72662 0.72852 0.74300 0.74701 Beta virt. eigenvalues -- 0.75192 0.76083 0.77334 0.77814 0.78165 Beta virt. eigenvalues -- 0.78819 0.79443 0.79806 0.80397 0.80988 Beta virt. eigenvalues -- 0.81670 0.82067 0.82322 0.83490 0.84089 Beta virt. eigenvalues -- 0.84339 0.85041 0.85740 0.86037 0.86606 Beta virt. eigenvalues -- 0.87570 0.88086 0.88132 0.89423 0.89684 Beta virt. eigenvalues -- 0.89987 0.90486 0.90817 0.91691 0.92743 Beta virt. eigenvalues -- 0.93070 0.93255 0.93532 0.94403 0.94825 Beta virt. eigenvalues -- 0.95758 0.96461 0.96654 0.96808 0.98298 Beta virt. eigenvalues -- 0.99036 0.99456 1.00542 1.01216 1.01973 Beta virt. eigenvalues -- 1.02386 1.02817 1.03728 1.04637 1.05192 Beta virt. eigenvalues -- 1.06600 1.07054 1.07319 1.07899 1.08804 Beta virt. eigenvalues -- 1.09017 1.09889 1.10484 1.11191 1.11782 Beta virt. eigenvalues -- 1.12994 1.13321 1.13887 1.14722 1.15415 Beta virt. eigenvalues -- 1.16361 1.16997 1.17508 1.17859 1.18820 Beta virt. eigenvalues -- 1.19646 1.20328 1.20633 1.21255 1.21810 Beta virt. eigenvalues -- 1.22825 1.23177 1.24486 1.25706 1.26359 Beta virt. eigenvalues -- 1.26732 1.27160 1.29097 1.29291 1.30600 Beta virt. eigenvalues -- 1.31374 1.31691 1.33001 1.33229 1.34072 Beta virt. eigenvalues -- 1.34368 1.35892 1.36922 1.37612 1.38085 Beta virt. eigenvalues -- 1.39356 1.39732 1.40574 1.41249 1.41698 Beta virt. eigenvalues -- 1.42626 1.43585 1.44134 1.45021 1.45267 Beta virt. eigenvalues -- 1.45811 1.47054 1.48586 1.49237 1.49534 Beta virt. eigenvalues -- 1.50667 1.51735 1.52450 1.53244 1.53632 Beta virt. eigenvalues -- 1.54217 1.55207 1.55451 1.56162 1.57276 Beta virt. eigenvalues -- 1.57942 1.59021 1.59474 1.59857 1.60760 Beta virt. eigenvalues -- 1.61697 1.61917 1.62429 1.63104 1.63485 Beta virt. eigenvalues -- 1.63839 1.64268 1.64778 1.65643 1.66299 Beta virt. eigenvalues -- 1.67040 1.67474 1.69123 1.69305 1.70171 Beta virt. eigenvalues -- 1.71254 1.71333 1.72400 1.73555 1.73716 Beta virt. eigenvalues -- 1.74325 1.75055 1.76754 1.77314 1.78205 Beta virt. eigenvalues -- 1.78514 1.79402 1.80792 1.80845 1.81424 Beta virt. eigenvalues -- 1.81708 1.82489 1.83709 1.84289 1.85318 Beta virt. eigenvalues -- 1.86669 1.87155 1.87990 1.88908 1.90567 Beta virt. eigenvalues -- 1.91740 1.92439 1.93139 1.95083 1.95467 Beta virt. eigenvalues -- 1.95530 1.96926 1.98330 1.98805 2.00496 Beta virt. eigenvalues -- 2.01056 2.02051 2.02648 2.03876 2.04964 Beta virt. eigenvalues -- 2.06212 2.06662 2.07605 2.08437 2.08920 Beta virt. eigenvalues -- 2.10249 2.10526 2.11757 2.12805 2.13652 Beta virt. eigenvalues -- 2.15153 2.16264 2.17550 2.17886 2.18427 Beta virt. eigenvalues -- 2.19852 2.20053 2.21340 2.21943 2.22562 Beta virt. eigenvalues -- 2.24684 2.26464 2.27145 2.27704 2.29761 Beta virt. eigenvalues -- 2.29812 2.31976 2.32248 2.33083 2.34022 Beta virt. eigenvalues -- 2.34647 2.34938 2.35972 2.37094 2.38668 Beta virt. eigenvalues -- 2.39644 2.40920 2.42496 2.45483 2.47186 Beta virt. eigenvalues -- 2.47678 2.48543 2.49220 2.52035 2.56465 Beta virt. eigenvalues -- 2.58058 2.59349 2.60380 2.63191 2.65089 Beta virt. eigenvalues -- 2.66786 2.68515 2.69689 2.72726 2.73659 Beta virt. eigenvalues -- 2.76293 2.77943 2.81744 2.82686 2.88457 Beta virt. eigenvalues -- 2.93807 2.95164 3.00952 3.01288 3.03967 Beta virt. eigenvalues -- 3.07009 3.09400 3.11115 3.14362 3.16415 Beta virt. eigenvalues -- 3.21711 3.23907 3.24250 3.25466 3.26229 Beta virt. eigenvalues -- 3.30240 3.31101 3.31531 3.32625 3.33001 Beta virt. eigenvalues -- 3.34052 3.36152 3.36988 3.38880 3.39757 Beta virt. eigenvalues -- 3.41261 3.42899 3.44240 3.45735 3.46147 Beta virt. eigenvalues -- 3.47291 3.49396 3.49668 3.50681 3.51818 Beta virt. eigenvalues -- 3.52939 3.53372 3.54673 3.55202 3.55838 Beta virt. eigenvalues -- 3.57805 3.58583 3.59400 3.60956 3.61318 Beta virt. eigenvalues -- 3.62126 3.64568 3.65519 3.66096 3.66723 Beta virt. eigenvalues -- 3.67222 3.67490 3.68994 3.69662 3.70341 Beta virt. eigenvalues -- 3.71326 3.73439 3.74337 3.75069 3.76701 Beta virt. eigenvalues -- 3.77315 3.77987 3.78549 3.79827 3.81820 Beta virt. eigenvalues -- 3.83481 3.84460 3.84989 3.85425 3.87677 Beta virt. eigenvalues -- 3.88100 3.89350 3.91525 3.91746 3.93144 Beta virt. eigenvalues -- 3.93629 3.96486 3.97519 3.98593 3.99973 Beta virt. eigenvalues -- 4.00928 4.02458 4.03174 4.04195 4.05451 Beta virt. eigenvalues -- 4.06157 4.07586 4.08357 4.09422 4.10732 Beta virt. eigenvalues -- 4.12076 4.13933 4.14723 4.16299 4.17602 Beta virt. eigenvalues -- 4.18800 4.20549 4.21217 4.24437 4.24974 Beta virt. eigenvalues -- 4.26435 4.27425 4.29337 4.30500 4.31083 Beta virt. eigenvalues -- 4.32464 4.37381 4.38337 4.40735 4.42305 Beta virt. eigenvalues -- 4.43560 4.45997 4.46652 4.48936 4.49569 Beta virt. eigenvalues -- 4.50233 4.51724 4.52004 4.54219 4.55448 Beta virt. eigenvalues -- 4.56386 4.59367 4.59826 4.61008 4.61524 Beta virt. eigenvalues -- 4.62550 4.63090 4.65329 4.66766 4.67967 Beta virt. eigenvalues -- 4.68814 4.70125 4.71952 4.73314 4.73505 Beta virt. eigenvalues -- 4.75081 4.77423 4.79396 4.80329 4.82619 Beta virt. eigenvalues -- 4.83615 4.85576 4.86915 4.87884 4.88894 Beta virt. eigenvalues -- 4.89427 4.92472 4.94369 4.95319 4.97078 Beta virt. eigenvalues -- 4.99130 5.01229 5.01754 5.02811 5.03868 Beta virt. eigenvalues -- 5.06202 5.07275 5.07968 5.10670 5.11025 Beta virt. eigenvalues -- 5.14277 5.14613 5.16097 5.17401 5.19318 Beta virt. eigenvalues -- 5.20847 5.21830 5.23391 5.25916 5.26455 Beta virt. eigenvalues -- 5.27501 5.29563 5.32789 5.33356 5.34415 Beta virt. eigenvalues -- 5.34767 5.35991 5.36806 5.40077 5.42453 Beta virt. eigenvalues -- 5.43962 5.45164 5.48133 5.48501 5.51332 Beta virt. eigenvalues -- 5.52168 5.53168 5.56132 5.57097 5.59852 Beta virt. eigenvalues -- 5.61165 5.63038 5.67594 5.71567 5.74333 Beta virt. eigenvalues -- 5.77942 5.79249 5.83711 5.85267 5.88048 Beta virt. eigenvalues -- 5.89159 5.92016 5.93339 5.94189 5.96327 Beta virt. eigenvalues -- 5.97398 5.99947 6.02207 6.05319 6.06745 Beta virt. eigenvalues -- 6.07732 6.08968 6.10652 6.13853 6.26579 Beta virt. eigenvalues -- 6.29473 6.33090 6.35388 6.37736 6.41032 Beta virt. eigenvalues -- 6.50215 6.54558 6.57135 6.58706 6.60291 Beta virt. eigenvalues -- 6.62181 6.66064 6.67801 6.68686 6.69166 Beta virt. eigenvalues -- 6.72181 6.76588 6.80455 6.88421 6.91247 Beta virt. eigenvalues -- 6.96006 7.05097 7.08750 7.22464 7.25005 Beta virt. eigenvalues -- 7.29427 7.38127 7.44407 7.54567 7.84668 Beta virt. eigenvalues -- 8.03452 8.41337 13.73794 15.67807 17.34367 Beta virt. eigenvalues -- 17.52917 17.64540 18.06407 18.18943 19.73537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419735 0.476433 -0.027085 0.013529 -0.067859 -0.082294 2 C 0.476433 6.762572 0.335872 0.483878 -0.670063 -0.098040 3 H -0.027085 0.335872 0.380590 -0.011828 -0.017524 0.032034 4 H 0.013529 0.483878 -0.011828 0.398437 -0.092384 -0.000167 5 C -0.067859 -0.670063 -0.017524 -0.092384 7.056107 -0.500349 6 C -0.082294 -0.098040 0.032034 -0.000167 -0.500349 6.315795 7 H -0.026741 -0.056513 0.008651 -0.006425 -0.166346 0.481528 8 H -0.004965 -0.002756 0.009406 -0.000666 -0.120450 0.444634 9 C 0.004735 -0.028922 -0.010664 0.002771 0.156243 -0.064219 10 H 0.000979 0.001076 -0.001272 0.000075 -0.002572 -0.017520 11 H -0.000846 0.001308 -0.001674 0.000604 -0.047567 0.036650 12 C 0.001186 0.000180 -0.002493 0.000348 -0.010792 0.010013 13 H 0.000639 0.002821 -0.000381 0.000001 -0.008403 -0.005768 14 H 0.000478 0.000627 -0.000842 0.000149 0.012473 -0.024002 15 H 0.000014 0.001070 -0.000029 -0.000015 -0.004603 0.000507 16 C 0.030219 0.056785 -0.028733 -0.029433 -0.646182 -0.132369 17 H -0.001221 -0.023239 0.001291 -0.001846 0.080976 -0.008952 18 H 0.004224 0.023603 -0.004113 -0.000584 -0.124002 -0.055602 19 H -0.002571 -0.013694 0.001249 -0.009552 -0.144457 0.011906 20 O 0.025113 0.019616 -0.009337 0.034767 -0.466285 0.145167 21 O -0.005129 0.008288 0.000288 -0.004096 -0.129322 0.048418 7 8 9 10 11 12 1 H -0.026741 -0.004965 0.004735 0.000979 -0.000846 0.001186 2 C -0.056513 -0.002756 -0.028922 0.001076 0.001308 0.000180 3 H 0.008651 0.009406 -0.010664 -0.001272 -0.001674 -0.002493 4 H -0.006425 -0.000666 0.002771 0.000075 0.000604 0.000348 5 C -0.166346 -0.120450 0.156243 -0.002572 -0.047567 -0.010792 6 C 0.481528 0.444634 -0.064219 -0.017520 0.036650 0.010013 7 H 0.494836 0.034333 -0.033619 0.001672 0.002100 -0.008829 8 H 0.034333 0.523115 -0.019616 -0.002257 0.006846 -0.008301 9 C -0.033619 -0.019616 5.703318 0.443583 0.415119 -0.134290 10 H 0.001672 -0.002257 0.443583 0.375746 0.002506 -0.024588 11 H 0.002100 0.006846 0.415119 0.002506 0.378499 -0.033410 12 C -0.008829 -0.008301 -0.134290 -0.024588 -0.033410 6.020336 13 H -0.007247 -0.011368 0.003075 -0.003547 0.000735 0.391012 14 H -0.011241 -0.013484 0.008023 0.000223 -0.002898 0.396505 15 H 0.000187 -0.001210 -0.043081 -0.003457 -0.000503 0.446763 16 C -0.000381 -0.075350 -0.014803 0.003345 0.004590 0.001007 17 H 0.004442 0.006711 -0.000482 -0.007138 0.000692 -0.001834 18 H -0.002877 -0.030105 0.006660 0.000895 -0.001045 0.001246 19 H 0.001695 -0.003280 0.002493 0.001303 0.000365 0.000234 20 O 0.008097 0.030372 -0.010159 0.000994 0.006204 -0.001517 21 O -0.001868 -0.035023 -0.010689 0.000027 -0.000321 0.002407 13 14 15 16 17 18 1 H 0.000639 0.000478 0.000014 0.030219 -0.001221 0.004224 2 C 0.002821 0.000627 0.001070 0.056785 -0.023239 0.023603 3 H -0.000381 -0.000842 -0.000029 -0.028733 0.001291 -0.004113 4 H 0.000001 0.000149 -0.000015 -0.029433 -0.001846 -0.000584 5 C -0.008403 0.012473 -0.004603 -0.646182 0.080976 -0.124002 6 C -0.005768 -0.024002 0.000507 -0.132369 -0.008952 -0.055602 7 H -0.007247 -0.011241 0.000187 -0.000381 0.004442 -0.002877 8 H -0.011368 -0.013484 -0.001210 -0.075350 0.006711 -0.030105 9 C 0.003075 0.008023 -0.043081 -0.014803 -0.000482 0.006660 10 H -0.003547 0.000223 -0.003457 0.003345 -0.007138 0.000895 11 H 0.000735 -0.002898 -0.000503 0.004590 0.000692 -0.001045 12 C 0.391012 0.396505 0.446763 0.001007 -0.001834 0.001246 13 H 0.355964 0.011922 0.001451 0.002404 -0.000427 0.000361 14 H 0.011922 0.357400 -0.003657 0.002858 -0.000234 0.000821 15 H 0.001451 -0.003657 0.359249 0.000595 -0.000381 0.000049 16 C 0.002404 0.002858 0.000595 6.752630 0.302556 0.482454 17 H -0.000427 -0.000234 -0.000381 0.302556 0.369632 -0.018390 18 H 0.000361 0.000821 0.000049 0.482454 -0.018390 0.387720 19 H 0.000072 -0.000036 0.000099 0.526518 -0.013236 0.005201 20 O -0.000150 -0.000380 -0.000159 0.076117 -0.008027 0.015363 21 O 0.000875 0.000595 0.000290 0.031969 -0.003924 0.014879 19 20 21 1 H -0.002571 0.025113 -0.005129 2 C -0.013694 0.019616 0.008288 3 H 0.001249 -0.009337 0.000288 4 H -0.009552 0.034767 -0.004096 5 C -0.144457 -0.466285 -0.129322 6 C 0.011906 0.145167 0.048418 7 H 0.001695 0.008097 -0.001868 8 H -0.003280 0.030372 -0.035023 9 C 0.002493 -0.010159 -0.010689 10 H 0.001303 0.000994 0.000027 11 H 0.000365 0.006204 -0.000321 12 C 0.000234 -0.001517 0.002407 13 H 0.000072 -0.000150 0.000875 14 H -0.000036 -0.000380 0.000595 15 H 0.000099 -0.000159 0.000290 16 C 0.526518 0.076117 0.031969 17 H -0.013236 -0.008027 -0.003924 18 H 0.005201 0.015363 0.014879 19 H 0.428656 0.004877 0.005525 20 O 0.004877 8.761177 -0.303027 21 O 0.005525 -0.303027 8.799445 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001569 -0.002294 0.004155 -0.005093 0.002101 -0.004869 2 C -0.002294 0.009230 -0.002236 0.004464 0.003020 -0.000612 3 H 0.004155 -0.002236 -0.005135 0.001877 0.003073 -0.006470 4 H -0.005093 0.004464 0.001877 0.002577 -0.007498 0.005076 5 C 0.002101 0.003020 0.003073 -0.007498 -0.096835 0.039409 6 C -0.004869 -0.000612 -0.006470 0.005076 0.039409 0.052293 7 H 0.003961 -0.003807 -0.000680 -0.000831 0.005091 -0.034887 8 H 0.001996 -0.002634 -0.000676 -0.000366 0.002947 -0.066703 9 C -0.000489 -0.001790 0.001721 -0.000864 -0.011526 0.013371 10 H 0.000075 0.000283 0.000391 -0.000116 -0.000013 0.003879 11 H -0.000095 -0.001063 0.000215 -0.000217 0.001029 -0.004375 12 C -0.000463 0.000526 0.000145 0.000111 -0.001882 0.008106 13 H -0.000066 -0.000116 -0.000046 0.000001 0.000103 0.000528 14 H -0.000054 0.000219 0.000063 0.000009 -0.000012 0.001629 15 H -0.000007 -0.000067 -0.000026 -0.000001 -0.000519 0.000792 16 C -0.000973 -0.002068 0.003465 -0.000672 0.024205 0.023713 17 H 0.001068 -0.003340 -0.001488 -0.001216 0.002357 -0.014854 18 H -0.000263 0.001888 0.000505 0.000327 0.002670 0.009438 19 H -0.000718 0.003280 0.000559 0.001242 -0.006992 0.006321 20 O 0.000362 0.006505 0.000850 0.001863 -0.000136 -0.036921 21 O -0.000277 -0.000498 -0.000046 -0.000145 0.037910 0.013112 7 8 9 10 11 12 1 H 0.003961 0.001996 -0.000489 0.000075 -0.000095 -0.000463 2 C -0.003807 -0.002634 -0.001790 0.000283 -0.001063 0.000526 3 H -0.000680 -0.000676 0.001721 0.000391 0.000215 0.000145 4 H -0.000831 -0.000366 -0.000864 -0.000116 -0.000217 0.000111 5 C 0.005091 0.002947 -0.011526 -0.000013 0.001029 -0.001882 6 C -0.034887 -0.066703 0.013371 0.003879 -0.004375 0.008106 7 H 0.013236 0.015767 0.002268 0.000826 0.000310 -0.001796 8 H 0.015767 0.045071 0.006555 0.000670 0.000464 -0.003934 9 C 0.002268 0.006555 -0.001589 -0.002898 0.002508 -0.000991 10 H 0.000826 0.000670 -0.002898 -0.001088 0.000164 -0.000061 11 H 0.000310 0.000464 0.002508 0.000164 0.001671 -0.000265 12 C -0.001796 -0.003934 -0.000991 -0.000061 -0.000265 0.002179 13 H -0.002666 -0.003815 0.001396 -0.000263 0.000456 -0.000610 14 H -0.000028 -0.000110 -0.001118 0.000142 -0.000239 0.000111 15 H -0.000379 -0.000903 0.000169 -0.000367 0.000612 -0.000632 16 C 0.002355 0.006476 -0.008478 -0.002365 -0.000500 -0.000403 17 H 0.000940 0.003704 0.004986 0.000800 -0.000025 -0.000375 18 H -0.000824 -0.002530 -0.003881 -0.000745 -0.000055 0.000145 19 H -0.000543 -0.001657 -0.002124 -0.000218 -0.000038 0.000164 20 O 0.013182 0.011962 0.001966 0.000061 0.000130 -0.000704 21 O -0.011899 -0.017060 -0.000299 0.000242 -0.000058 0.000975 13 14 15 16 17 18 1 H -0.000066 -0.000054 -0.000007 -0.000973 0.001068 -0.000263 2 C -0.000116 0.000219 -0.000067 -0.002068 -0.003340 0.001888 3 H -0.000046 0.000063 -0.000026 0.003465 -0.001488 0.000505 4 H 0.000001 0.000009 -0.000001 -0.000672 -0.001216 0.000327 5 C 0.000103 -0.000012 -0.000519 0.024205 0.002357 0.002670 6 C 0.000528 0.001629 0.000792 0.023713 -0.014854 0.009438 7 H -0.002666 -0.000028 -0.000379 0.002355 0.000940 -0.000824 8 H -0.003815 -0.000110 -0.000903 0.006476 0.003704 -0.002530 9 C 0.001396 -0.001118 0.000169 -0.008478 0.004986 -0.003881 10 H -0.000263 0.000142 -0.000367 -0.002365 0.000800 -0.000745 11 H 0.000456 -0.000239 0.000612 -0.000500 -0.000025 -0.000055 12 C -0.000610 0.000111 -0.000632 -0.000403 -0.000375 0.000145 13 H 0.004434 -0.000328 0.000951 -0.000181 -0.000071 0.000056 14 H -0.000328 0.000136 -0.000624 0.000004 -0.000086 0.000159 15 H 0.000951 -0.000624 0.001173 -0.000054 -0.000045 0.000009 16 C -0.000181 0.000004 -0.000054 -0.024558 0.009562 -0.008088 17 H -0.000071 -0.000086 -0.000045 0.009562 0.006768 -0.000845 18 H 0.000056 0.000159 0.000009 -0.008088 -0.000845 0.000074 19 H 0.000018 0.000029 0.000017 -0.005013 -0.008062 0.002601 20 O -0.000322 -0.000101 -0.000047 -0.009706 -0.003224 0.003542 21 O 0.000302 0.000131 0.000036 -0.007228 0.003478 -0.007997 19 20 21 1 H -0.000718 0.000362 -0.000277 2 C 0.003280 0.006505 -0.000498 3 H 0.000559 0.000850 -0.000046 4 H 0.001242 0.001863 -0.000145 5 C -0.006992 -0.000136 0.037910 6 C 0.006321 -0.036921 0.013112 7 H -0.000543 0.013182 -0.011899 8 H -0.001657 0.011962 -0.017060 9 C -0.002124 0.001966 -0.000299 10 H -0.000218 0.000061 0.000242 11 H -0.000038 0.000130 -0.000058 12 C 0.000164 -0.000704 0.000975 13 H 0.000018 -0.000322 0.000302 14 H 0.000029 -0.000101 0.000131 15 H 0.000017 -0.000047 0.000036 16 C -0.005013 -0.009706 -0.007228 17 H -0.008062 -0.003224 0.003478 18 H 0.002601 0.003542 -0.007997 19 H 0.009800 0.006445 -0.007627 20 O 0.006445 0.475889 -0.175756 21 O -0.007627 -0.175756 0.874079 Mulliken charges and spin densities: 1 2 1 H 0.241426 -0.000375 2 C -1.280900 0.008889 3 H 0.346595 0.000214 4 H 0.222437 0.000528 5 C 1.913360 -0.001500 6 C -0.537369 0.007977 7 H 0.284547 -0.000405 8 H 0.273413 -0.004776 9 C -0.375476 -0.001110 10 H 0.229930 -0.000603 11 H 0.232049 0.000628 12 C -1.045183 0.000345 13 H 0.265961 -0.000238 14 H 0.264701 -0.000068 15 H 0.246823 0.000090 16 C -1.346796 -0.000508 17 H 0.323034 0.000032 18 H 0.293244 -0.003815 19 H 0.196633 -0.002518 20 O -0.328824 0.295839 21 O -0.419605 0.701373 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.470443 0.009256 5 C 1.913360 -0.001500 6 C 0.020592 0.002795 9 C 0.086503 -0.001084 12 C -0.267697 0.000128 16 C -0.533885 -0.006808 20 O -0.328824 0.295839 21 O -0.419605 0.701373 APT charges: 1 1 H 0.002668 2 C -0.018632 3 H 0.013560 4 H 0.003405 5 C 0.453243 6 C 0.001516 7 H -0.026985 8 H -0.004054 9 C 0.107790 10 H -0.033442 11 H -0.034084 12 C 0.070716 13 H -0.019833 14 H -0.017283 15 H -0.027917 16 C -0.042243 17 H 0.017737 18 H 0.016776 19 H -0.001390 20 O -0.321816 21 O -0.139732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.001001 5 C 0.453243 6 C -0.029523 9 C 0.040264 12 C 0.005683 16 C -0.009121 20 O -0.321816 21 O -0.139732 Electronic spatial extent (au): = 1217.1305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0656 Y= 2.2359 Z= 0.5368 Tot= 3.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7169 YY= -52.5883 ZZ= -50.0380 XY= -4.1986 XZ= -1.3540 YZ= -0.5013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2692 YY= -0.1406 ZZ= 2.4098 XY= -4.1986 XZ= -1.3540 YZ= -0.5013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5419 YYY= -1.7995 ZZZ= -3.2928 XYY= 0.6811 XXY= 8.0464 XXZ= 3.5274 XZZ= -3.6861 YZZ= -2.2638 YYZ= 0.1243 XYZ= 0.8641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5325 YYYY= -360.7607 ZZZZ= -237.6742 XXXY= -0.5012 XXXZ= -0.5924 YYYX= 3.9536 YYYZ= -1.1564 ZZZX= 2.1719 ZZZY= 0.1781 XXYY= -236.8178 XXZZ= -208.2192 YYZZ= -99.3601 XXYZ= -1.1553 YYXZ= 1.8700 ZZXY= 4.4713 N-N= 4.110415572852D+02 E-N=-1.724093845290D+03 KE= 3.844809294428D+02 Exact polarizability: 91.408 1.201 84.739 -0.937 -1.190 76.447 Approx polarizability: 86.831 3.122 93.556 0.140 -2.603 85.301 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00009 -0.39935 -0.14250 -0.13321 2 C(13) -0.00100 -1.11925 -0.39938 -0.37334 3 H(1) -0.00046 -2.05521 -0.73335 -0.68554 4 H(1) -0.00010 -0.45998 -0.16413 -0.15343 5 C(13) -0.00942 -10.59186 -3.77944 -3.53306 6 C(13) 0.00281 3.15998 1.12756 1.05406 7 H(1) -0.00022 -0.98195 -0.35038 -0.32754 8 H(1) -0.00013 -0.57380 -0.20475 -0.19140 9 C(13) -0.00067 -0.75648 -0.26993 -0.25233 10 H(1) 0.00002 0.08155 0.02910 0.02720 11 H(1) 0.00018 0.78436 0.27988 0.26163 12 C(13) 0.00073 0.82390 0.29399 0.27482 13 H(1) -0.00001 -0.02832 -0.01011 -0.00945 14 H(1) -0.00001 -0.04250 -0.01516 -0.01417 15 H(1) 0.00007 0.32343 0.11541 0.10789 16 C(13) 0.00253 2.84221 1.01417 0.94806 17 H(1) -0.00044 -1.96088 -0.69969 -0.65408 18 H(1) -0.00009 -0.40020 -0.14280 -0.13349 19 H(1) -0.00025 -1.11357 -0.39735 -0.37145 20 O(17) 0.04001 -24.25255 -8.65391 -8.08978 21 O(17) 0.04007 -24.28780 -8.66649 -8.10154 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002333 0.004057 -0.001724 2 Atom -0.002146 0.006824 -0.004678 3 Atom -0.000837 0.003246 -0.002408 4 Atom -0.004692 0.009250 -0.004558 5 Atom 0.003251 0.003156 -0.006407 6 Atom 0.016353 -0.000803 -0.015551 7 Atom 0.008127 -0.005172 -0.002955 8 Atom 0.015082 -0.006884 -0.008199 9 Atom 0.003415 -0.001495 -0.001920 10 Atom 0.001998 -0.001025 -0.000973 11 Atom 0.001717 -0.000116 -0.001600 12 Atom 0.002927 -0.001377 -0.001550 13 Atom 0.001923 -0.001035 -0.000888 14 Atom 0.002226 -0.001047 -0.001179 15 Atom 0.001265 -0.000586 -0.000680 16 Atom -0.011310 -0.005644 0.016955 17 Atom -0.001103 0.000727 0.000376 18 Atom -0.004384 -0.003136 0.007520 19 Atom -0.005513 0.002970 0.002542 20 Atom 0.237519 -0.451341 0.213823 21 Atom 0.407743 -0.804815 0.397072 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004121 -0.002458 -0.004804 2 Atom 0.005599 -0.001621 -0.001354 3 Atom 0.002968 -0.000180 -0.000013 4 Atom 0.000535 -0.000162 -0.001395 5 Atom 0.010170 0.003677 0.003931 6 Atom -0.009369 0.003722 -0.002564 7 Atom 0.002280 -0.005716 -0.000596 8 Atom 0.001054 0.004151 -0.001220 9 Atom 0.001438 0.001022 0.000026 10 Atom 0.001597 0.001645 0.000748 11 Atom 0.002196 0.000078 0.000077 12 Atom 0.000031 -0.000111 0.000066 13 Atom 0.000285 -0.000593 -0.000035 14 Atom -0.000240 0.000447 -0.000083 15 Atom 0.000414 0.000206 0.000065 16 Atom 0.005037 0.004224 0.005487 17 Atom 0.003276 0.002631 0.003381 18 Atom 0.003427 0.007615 0.005998 19 Atom -0.000470 -0.000520 0.008335 20 Atom -0.616236 -1.031740 0.673694 21 Atom -1.161350 -1.878692 1.170668 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0045 -2.413 -0.861 -0.805 0.5737 0.1728 0.8006 1 H(1) Bbb -0.0043 -2.300 -0.821 -0.767 0.7177 -0.5771 -0.3897 Bcc 0.0088 4.713 1.682 1.572 0.3947 0.7982 -0.4551 Baa -0.0058 -0.772 -0.275 -0.258 0.6585 -0.2155 0.7211 2 C(13) Bbb -0.0040 -0.539 -0.192 -0.180 -0.6133 0.4017 0.6800 Bcc 0.0098 1.311 0.468 0.437 0.4362 0.8901 -0.1324 Baa -0.0026 -1.364 -0.487 -0.455 0.6184 -0.3146 0.7201 3 H(1) Bbb -0.0023 -1.201 -0.428 -0.401 -0.6330 0.3435 0.6937 Bcc 0.0048 2.565 0.915 0.856 0.4656 0.8849 -0.0133 Baa -0.0048 -2.568 -0.916 -0.857 0.7323 0.0396 0.6799 4 H(1) Bbb -0.0046 -2.453 -0.875 -0.818 -0.6799 0.0994 0.7265 Bcc 0.0094 5.021 1.792 1.675 0.0388 0.9943 -0.0997 Baa -0.0078 -1.049 -0.374 -0.350 -0.0187 -0.3218 0.9466 5 C(13) Bbb -0.0069 -0.929 -0.332 -0.310 0.7280 -0.6534 -0.2077 Bcc 0.0147 1.978 0.706 0.660 0.6853 0.6852 0.2465 Baa -0.0162 -2.168 -0.773 -0.723 -0.0797 0.1167 0.9900 6 C(13) Bbb -0.0049 -0.653 -0.233 -0.218 0.4136 0.9075 -0.0737 Bcc 0.0210 2.820 1.006 0.941 0.9070 -0.4036 0.1206 Baa -0.0058 -3.087 -1.102 -1.030 -0.3476 0.7662 -0.5405 7 H(1) Bbb -0.0051 -2.721 -0.971 -0.908 0.2158 0.6263 0.7491 Bcc 0.0109 5.808 2.073 1.937 0.9125 0.1438 -0.3831 Baa -0.0096 -5.134 -1.832 -1.712 -0.1665 0.4542 0.8752 8 H(1) Bbb -0.0062 -3.313 -1.182 -1.105 0.0443 0.8901 -0.4535 Bcc 0.0158 8.447 3.014 2.817 0.9851 0.0367 0.1683 Baa -0.0022 -0.301 -0.108 -0.101 -0.2748 0.4972 0.8230 9 C(13) Bbb -0.0017 -0.232 -0.083 -0.077 -0.1243 0.8304 -0.5432 Bcc 0.0040 0.533 0.190 0.178 0.9534 0.2515 0.1664 Baa -0.0017 -0.933 -0.333 -0.311 -0.0232 0.7431 -0.6688 10 H(1) Bbb -0.0017 -0.896 -0.320 -0.299 -0.5286 0.5587 0.6391 Bcc 0.0034 1.829 0.653 0.610 0.8486 0.3683 0.3798 Baa -0.0016 -0.861 -0.307 -0.287 0.2611 -0.4270 0.8657 11 H(1) Bbb -0.0016 -0.836 -0.298 -0.279 -0.4895 0.7144 0.5000 Bcc 0.0032 1.698 0.606 0.566 0.8320 0.5544 0.0225 Baa -0.0016 -0.211 -0.075 -0.071 0.0255 -0.3197 0.9472 12 C(13) Bbb -0.0014 -0.182 -0.065 -0.061 0.0014 0.9475 0.3197 Bcc 0.0029 0.393 0.140 0.131 0.9997 0.0068 -0.0246 Baa -0.0011 -0.571 -0.204 -0.190 -0.1518 0.9366 -0.3158 13 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 0.1554 0.3381 0.9282 Bcc 0.0021 1.104 0.394 0.368 0.9761 0.0919 -0.1969 Baa -0.0013 -0.667 -0.238 -0.223 -0.1050 0.2649 0.9586 14 H(1) Bbb -0.0011 -0.561 -0.200 -0.187 0.1052 0.9614 -0.2541 Bcc 0.0023 1.229 0.438 0.410 0.9889 -0.0741 0.1288 Baa -0.0007 -0.380 -0.136 -0.127 0.0068 -0.4716 0.8818 15 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 -0.2331 0.8568 0.4600 Bcc 0.0014 0.734 0.262 0.245 0.9724 0.2086 0.1041 Baa -0.0143 -1.917 -0.684 -0.639 0.8722 -0.4880 -0.0322 16 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 0.4575 0.8373 -0.2993 Bcc 0.0191 2.568 0.916 0.857 0.1731 0.2463 0.9536 Baa -0.0036 -1.916 -0.684 -0.639 0.8111 -0.5834 -0.0407 17 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 -0.3154 -0.4950 0.8096 Bcc 0.0063 3.365 1.201 1.123 0.4925 0.6439 0.5855 Baa -0.0082 -4.362 -1.557 -1.455 0.9105 -0.1711 -0.3764 18 H(1) Bbb -0.0058 -3.111 -1.110 -1.038 0.0017 0.9118 -0.4106 Bcc 0.0140 7.473 2.667 2.493 0.4134 0.3732 0.8305 Baa -0.0056 -2.994 -1.068 -0.999 0.5466 -0.5679 0.6154 19 H(1) Bbb -0.0055 -2.941 -1.050 -0.981 0.8364 0.4071 -0.3672 Bcc 0.0111 5.935 2.118 1.980 -0.0420 0.7154 0.6974 Baa -0.8731 63.174 22.542 21.073 -0.1380 0.7778 -0.6132 20 O(17) Bbb -0.7798 56.423 20.133 18.821 0.7497 0.4866 0.4485 Bcc 1.6528 -119.596 -42.675 -39.893 -0.6472 0.3978 0.6503 Baa -1.5216 110.103 39.288 36.727 0.1516 0.9028 -0.4024 21 O(17) Bbb -1.4748 106.716 38.079 35.597 0.7455 0.1629 0.6463 Bcc 2.9964 -216.820 -77.367 -72.323 0.6491 -0.3980 -0.6483 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.9680 0.0004 0.0009 0.0012 1.8677 5.8625 Low frequencies --- 58.4198 95.8157 116.7368 Diagonal vibrational polarizability: 5.0473242 2.8185681 2.9308835 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 -- 58.3615 95.8123 116.7365 Red. masses -- 1.6273 2.3844 5.9593 Frc consts -- 0.0033 0.0129 0.0478 IR Inten -- 0.0856 0.3229 1.1706 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.05 -0.07 0.37 -0.06 0.04 -0.08 0.06 0.03 2 6 -0.02 -0.01 -0.05 0.13 -0.05 0.00 0.01 -0.01 0.06 3 1 0.04 -0.03 -0.15 0.02 -0.01 0.15 0.05 -0.06 0.05 4 1 0.01 0.03 0.03 0.09 -0.09 -0.22 0.03 0.00 0.17 5 6 0.00 0.00 -0.03 0.01 -0.04 0.04 0.04 -0.08 -0.05 6 6 0.01 0.02 -0.05 0.00 -0.09 0.16 0.08 -0.01 -0.11 7 1 0.09 0.17 -0.06 -0.01 -0.24 0.18 0.09 0.04 -0.11 8 1 -0.05 -0.05 -0.19 0.01 -0.03 0.29 0.12 -0.04 -0.14 9 6 -0.02 -0.09 0.17 0.00 -0.01 0.03 0.03 0.06 -0.06 10 1 -0.04 -0.41 0.21 0.12 -0.04 0.04 -0.06 0.13 -0.08 11 1 -0.04 0.04 0.46 -0.13 0.01 0.05 0.01 0.03 -0.13 12 6 0.01 0.05 -0.06 0.04 0.12 -0.16 0.10 0.11 0.10 13 1 0.05 0.40 -0.10 -0.08 0.21 -0.18 0.19 0.01 0.12 14 1 0.02 -0.10 -0.38 0.18 0.09 -0.22 0.15 0.16 0.20 15 1 -0.01 -0.05 0.13 0.03 0.18 -0.23 0.04 0.22 0.11 16 6 0.03 0.03 -0.03 -0.10 0.02 0.01 0.06 -0.21 -0.03 17 1 0.00 0.10 -0.08 -0.01 -0.12 0.08 -0.06 -0.08 -0.04 18 1 0.12 0.06 0.00 -0.33 0.00 0.01 0.25 -0.21 -0.06 19 1 0.01 -0.04 -0.02 -0.04 0.20 -0.08 -0.02 -0.40 0.01 20 8 0.00 -0.02 0.00 0.02 0.01 -0.03 0.09 -0.06 -0.15 21 8 -0.01 0.01 0.05 -0.09 0.02 -0.02 -0.36 0.17 0.22 4 5 6 A A A Frequencies -- 185.0194 218.0466 249.7531 Red. masses -- 3.8108 1.1220 1.0826 Frc consts -- 0.0769 0.0314 0.0398 IR Inten -- 0.6649 0.1472 0.2464 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 -0.05 0.45 0.14 0.06 0.27 0.09 0.04 2 6 0.09 -0.07 -0.05 -0.01 0.01 0.00 0.01 0.01 0.01 3 1 0.19 -0.12 -0.14 -0.34 0.17 0.34 -0.17 0.10 0.20 4 1 0.15 0.04 0.02 -0.17 -0.25 -0.36 -0.07 -0.13 -0.20 5 6 0.02 -0.06 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 6 6 -0.04 -0.14 -0.06 0.00 0.00 -0.06 -0.01 -0.01 -0.01 7 1 -0.03 -0.14 -0.06 0.00 0.04 -0.06 0.02 0.04 -0.02 8 1 -0.02 -0.13 -0.05 0.00 -0.01 -0.09 -0.04 -0.03 -0.06 9 6 -0.10 -0.03 -0.03 -0.01 -0.01 -0.02 -0.03 -0.03 0.04 10 1 -0.18 -0.01 -0.04 -0.05 -0.03 -0.02 -0.03 -0.10 0.05 11 1 -0.19 -0.03 -0.04 0.00 0.00 0.00 -0.05 -0.01 0.10 12 6 0.06 0.17 0.11 0.00 0.00 0.03 -0.02 0.00 -0.02 13 1 0.19 0.13 0.13 0.14 0.13 0.03 -0.25 -0.26 -0.01 14 1 0.22 0.19 0.17 -0.09 -0.06 -0.10 0.17 0.11 0.24 15 1 -0.07 0.37 0.16 -0.03 -0.08 0.21 0.01 0.18 -0.34 16 6 0.19 0.01 0.02 0.03 -0.01 -0.01 0.02 0.01 -0.01 17 1 0.24 0.02 -0.08 0.17 -0.18 0.03 -0.17 0.28 -0.10 18 1 0.24 0.02 0.04 -0.17 -0.05 -0.07 0.35 0.07 0.07 19 1 0.21 0.02 0.12 0.12 0.19 0.00 -0.10 -0.30 0.01 20 8 -0.18 0.11 0.13 -0.02 0.00 0.02 0.00 0.01 -0.01 21 8 -0.05 -0.03 -0.13 0.01 0.00 0.04 0.02 0.01 0.00 7 8 9 A A A Frequencies -- 253.7694 283.2747 324.0975 Red. masses -- 1.1139 3.0719 2.6955 Frc consts -- 0.0423 0.1452 0.1668 IR Inten -- 0.1312 1.7297 0.0884 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.01 -0.03 0.11 0.13 0.03 -0.12 0.18 0.07 2 6 -0.05 0.00 -0.02 0.20 0.07 0.05 -0.10 0.05 0.09 3 1 -0.02 0.00 -0.08 0.41 -0.15 0.08 -0.14 0.07 0.14 4 1 -0.04 0.01 0.05 0.33 0.34 0.16 -0.13 -0.03 0.17 5 6 0.00 0.01 -0.01 -0.02 0.00 -0.05 -0.01 0.01 0.01 6 6 0.01 0.03 -0.02 -0.07 -0.04 -0.11 0.00 -0.06 -0.05 7 1 0.04 0.11 -0.04 -0.08 0.05 -0.13 -0.08 -0.04 -0.06 8 1 -0.01 -0.01 -0.11 -0.07 -0.07 -0.18 -0.06 -0.07 -0.08 9 6 0.02 -0.03 0.05 -0.12 -0.04 -0.04 0.08 -0.15 -0.08 10 1 0.02 -0.11 0.07 -0.19 -0.07 -0.04 0.05 -0.13 -0.08 11 1 0.02 0.01 0.13 -0.13 -0.02 -0.01 0.06 -0.14 -0.06 12 6 0.02 0.00 0.00 -0.06 0.05 0.01 0.23 0.00 0.02 13 1 -0.20 -0.29 0.02 -0.04 0.00 0.02 0.38 0.01 0.03 14 1 0.23 0.13 0.29 0.04 0.08 0.08 0.39 0.00 0.04 15 1 0.05 0.20 -0.34 -0.11 0.16 -0.01 0.09 0.19 0.11 16 6 0.01 -0.01 -0.01 -0.12 -0.06 -0.06 -0.15 0.11 -0.03 17 1 0.26 -0.32 0.08 -0.12 -0.15 0.07 -0.26 0.24 -0.04 18 1 -0.35 -0.08 -0.11 -0.27 -0.10 -0.12 -0.14 0.19 0.11 19 1 0.17 0.35 0.00 -0.11 0.01 -0.16 -0.20 0.05 -0.21 20 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.01 0.02 21 8 -0.01 0.00 0.00 0.16 0.02 0.16 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 350.0357 373.2074 437.5277 Red. masses -- 2.7733 2.7635 2.9822 Frc consts -- 0.2002 0.2268 0.3364 IR Inten -- 1.2822 3.2442 2.7512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.25 0.07 0.19 0.08 0.10 -0.01 0.43 0.00 2 6 -0.06 0.07 0.12 0.12 -0.02 0.11 0.00 0.13 0.04 3 1 -0.05 0.03 0.16 0.19 -0.16 0.24 0.06 -0.02 0.24 4 1 -0.06 0.03 0.31 0.18 0.11 0.09 0.04 0.18 0.20 5 6 0.00 -0.02 -0.03 0.00 -0.07 0.03 -0.03 -0.01 -0.16 6 6 -0.07 -0.12 0.05 0.05 0.09 -0.10 0.06 0.00 0.11 7 1 -0.07 -0.30 0.08 0.04 0.35 -0.14 0.22 -0.29 0.16 8 1 -0.14 -0.04 0.21 0.16 -0.03 -0.33 0.02 0.11 0.35 9 6 -0.12 -0.06 -0.02 0.02 0.08 0.00 0.09 0.07 0.08 10 1 -0.10 -0.01 -0.02 -0.02 0.02 0.01 0.16 0.09 0.08 11 1 -0.19 -0.07 -0.07 0.08 0.09 0.05 0.10 0.04 0.04 12 6 -0.07 0.04 0.02 -0.04 -0.01 0.00 0.03 -0.02 -0.01 13 1 -0.02 0.07 0.02 -0.09 -0.05 0.00 -0.07 0.00 -0.03 14 1 -0.02 0.02 -0.01 -0.12 0.01 0.02 -0.02 -0.03 -0.04 15 1 -0.12 0.09 0.07 0.02 -0.08 -0.05 0.10 -0.11 -0.07 16 6 0.14 0.12 -0.02 -0.01 0.17 0.00 0.05 -0.04 -0.18 17 1 0.32 0.06 -0.21 0.03 0.23 -0.14 0.07 -0.04 -0.22 18 1 0.07 0.19 0.10 -0.08 0.28 0.23 0.12 -0.06 -0.22 19 1 0.24 0.32 0.07 0.02 0.27 -0.11 0.05 -0.08 -0.09 20 8 0.12 -0.07 -0.14 -0.01 -0.11 0.02 -0.19 -0.04 0.03 21 8 0.03 0.00 0.00 -0.13 -0.14 -0.05 -0.02 -0.07 0.04 13 14 15 A A A Frequencies -- 489.6268 590.2640 756.2033 Red. masses -- 2.7426 3.9976 1.1361 Frc consts -- 0.3874 0.8206 0.3828 IR Inten -- 2.7464 4.4867 2.8642 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.04 -0.04 -0.09 0.22 -0.11 -0.03 0.04 -0.02 2 6 0.06 0.11 -0.09 0.01 0.21 -0.09 0.00 0.03 -0.02 3 1 0.17 -0.02 -0.04 -0.06 0.33 -0.17 -0.02 0.07 -0.04 4 1 0.14 0.35 -0.30 -0.04 0.06 0.01 -0.02 -0.01 0.00 5 6 -0.15 0.12 0.03 0.21 0.15 0.01 0.01 0.00 0.00 6 6 -0.13 0.11 0.05 0.02 -0.04 -0.02 0.01 -0.04 0.03 7 1 -0.20 0.07 0.05 -0.03 -0.18 0.00 0.15 0.33 -0.02 8 1 -0.22 0.12 0.06 -0.14 0.04 0.12 -0.07 -0.19 -0.31 9 6 0.02 -0.06 -0.03 -0.07 -0.05 -0.03 0.00 -0.03 0.07 10 1 0.08 -0.05 -0.03 -0.13 -0.05 -0.03 0.05 0.52 -0.01 11 1 0.08 -0.06 -0.01 -0.12 -0.05 -0.02 -0.02 -0.26 -0.45 12 6 0.11 -0.01 0.00 -0.06 0.02 0.01 0.00 0.00 0.01 13 1 0.21 0.00 0.01 -0.05 0.03 0.01 -0.19 0.22 -0.03 14 1 0.22 -0.01 0.02 -0.02 0.02 0.00 0.17 -0.10 -0.18 15 1 0.01 0.12 0.07 -0.09 0.06 0.01 0.02 0.04 -0.10 16 6 0.04 -0.02 0.11 0.00 -0.01 -0.03 0.00 0.00 0.01 17 1 0.16 -0.07 0.02 -0.23 -0.05 0.39 0.00 0.00 0.02 18 1 0.23 -0.09 -0.04 -0.10 -0.15 -0.27 0.00 0.00 0.00 19 1 0.07 -0.06 0.44 -0.11 -0.20 -0.25 0.00 0.01 0.02 20 8 -0.02 -0.12 -0.08 0.15 -0.06 0.18 -0.02 -0.01 -0.02 21 8 -0.03 -0.08 0.01 -0.14 -0.15 -0.04 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 767.3180 831.6874 886.2184 Red. masses -- 3.4404 3.1573 1.2741 Frc consts -- 1.1935 1.2867 0.5896 IR Inten -- 1.4571 8.3491 0.0303 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.10 -0.08 -0.10 -0.32 0.12 -0.06 0.02 -0.02 2 6 0.01 0.13 -0.07 0.08 -0.11 0.11 0.02 0.05 -0.01 3 1 -0.08 0.29 -0.20 -0.11 0.23 -0.18 -0.04 0.14 -0.09 4 1 -0.05 -0.01 -0.03 -0.07 -0.45 0.16 -0.02 -0.04 0.01 5 6 0.08 0.02 0.01 0.21 0.14 0.08 0.00 -0.01 0.03 6 6 0.14 -0.17 -0.09 -0.06 0.11 0.05 -0.01 -0.05 0.10 7 1 0.16 -0.26 -0.07 -0.14 0.12 0.05 0.02 0.41 0.03 8 1 0.25 -0.12 0.03 -0.16 0.13 0.05 0.02 -0.25 -0.31 9 6 0.03 0.05 0.00 -0.02 -0.04 -0.03 0.00 0.01 -0.03 10 1 -0.09 -0.16 0.02 0.04 -0.04 -0.02 0.30 -0.13 0.01 11 1 -0.09 0.13 0.17 0.04 -0.03 0.00 -0.31 0.08 0.07 12 6 -0.02 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.03 -0.05 13 1 -0.10 -0.09 0.01 0.10 0.01 0.01 0.29 -0.29 0.02 14 1 -0.25 0.05 0.05 0.09 0.01 0.03 -0.30 0.15 0.21 15 1 0.12 -0.19 -0.04 -0.14 0.14 0.07 -0.02 -0.10 0.18 16 6 -0.03 0.03 0.24 0.07 0.02 -0.07 -0.01 -0.01 -0.05 17 1 -0.09 0.06 0.31 -0.11 0.03 0.22 0.06 -0.02 -0.15 18 1 -0.10 0.06 0.30 -0.03 -0.05 -0.20 0.06 0.00 -0.03 19 1 -0.04 0.04 0.15 -0.01 -0.09 -0.31 0.01 0.01 0.04 20 8 -0.16 -0.06 -0.15 -0.16 -0.07 -0.12 0.00 0.00 0.00 21 8 0.03 0.00 0.03 0.02 0.00 0.02 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 934.7260 951.0652 1000.2269 Red. masses -- 1.7646 1.3947 2.0534 Frc consts -- 0.9084 0.7433 1.2104 IR Inten -- 2.3624 0.4365 1.2237 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.14 0.06 -0.01 0.38 -0.11 0.16 -0.44 0.20 2 6 0.01 -0.02 0.04 0.00 -0.11 -0.04 -0.06 -0.02 0.10 3 1 0.00 0.03 -0.05 0.00 -0.30 0.34 0.11 -0.12 -0.05 4 1 -0.01 -0.03 -0.02 0.05 -0.08 0.28 0.01 0.25 -0.26 5 6 0.00 0.05 0.03 0.00 0.03 -0.07 -0.05 0.12 0.06 6 6 -0.12 -0.08 -0.06 0.00 -0.01 0.01 0.13 -0.08 -0.03 7 1 -0.24 -0.06 -0.07 0.07 0.07 0.01 0.09 -0.08 -0.04 8 1 -0.24 -0.07 -0.05 -0.07 -0.04 -0.07 0.09 -0.08 -0.03 9 6 0.00 0.10 0.06 0.00 0.00 0.00 0.07 -0.07 -0.03 10 1 -0.18 0.12 0.04 0.08 0.00 0.01 0.01 -0.07 -0.03 11 1 -0.19 0.11 0.04 -0.08 0.00 -0.01 0.01 -0.07 -0.04 12 6 0.15 0.01 0.02 0.01 0.01 -0.02 -0.07 0.06 0.03 13 1 -0.24 -0.07 -0.01 0.07 -0.08 0.00 -0.15 0.05 0.02 14 1 -0.23 -0.03 -0.09 -0.08 0.04 0.05 -0.16 0.06 0.01 15 1 0.51 -0.47 -0.22 0.00 -0.03 0.04 -0.03 0.00 0.00 16 6 0.02 0.02 -0.04 0.00 0.10 0.06 -0.04 0.07 -0.09 17 1 -0.02 -0.01 0.05 -0.06 -0.08 0.44 0.09 -0.11 -0.02 18 1 0.01 -0.04 -0.15 0.05 -0.15 -0.38 0.20 -0.12 -0.46 19 1 0.00 -0.04 -0.05 -0.09 -0.17 0.23 -0.04 -0.08 0.31 20 8 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1019.0199 1070.3219 1095.6801 Red. masses -- 1.2387 2.3355 1.4862 Frc consts -- 0.7578 1.5764 1.0512 IR Inten -- 0.0465 0.1945 0.6592 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.13 0.08 -0.03 0.20 -0.08 0.04 0.14 -0.05 2 6 -0.09 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.03 -0.04 3 1 0.14 -0.27 0.08 -0.03 -0.04 0.09 0.02 -0.09 0.07 4 1 0.05 0.38 -0.24 0.00 -0.07 0.11 0.02 0.19 -0.05 5 6 0.01 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.05 0.09 6 6 0.00 0.00 0.00 -0.11 -0.02 -0.02 -0.02 -0.06 0.07 7 1 0.21 -0.01 0.02 -0.33 -0.03 -0.04 -0.40 0.20 0.00 8 1 -0.21 0.02 -0.01 -0.35 -0.02 -0.06 0.45 -0.18 -0.11 9 6 0.00 -0.01 0.03 0.24 -0.08 -0.02 0.02 0.05 -0.05 10 1 0.15 0.07 0.02 0.35 -0.07 -0.01 -0.13 -0.15 -0.03 11 1 -0.14 -0.04 -0.06 0.34 -0.08 -0.01 0.23 0.12 0.16 12 6 0.00 0.02 -0.03 -0.11 0.14 0.07 -0.02 -0.03 0.04 13 1 0.13 -0.12 0.00 -0.31 0.11 0.05 -0.11 0.16 0.01 14 1 -0.12 0.07 0.09 -0.33 0.14 0.04 0.19 -0.10 -0.10 15 1 -0.01 -0.03 0.08 0.01 -0.03 -0.01 -0.04 0.09 -0.08 16 6 0.09 -0.02 0.03 0.00 -0.04 0.02 0.08 0.03 -0.04 17 1 -0.18 0.11 0.25 -0.01 0.04 -0.09 -0.09 0.02 0.23 18 1 -0.22 0.03 0.15 -0.05 0.06 0.20 -0.07 -0.06 -0.19 19 1 0.01 -0.04 -0.47 0.02 0.04 -0.11 -0.02 -0.12 -0.27 20 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 1119.0687 1175.7410 1243.8388 Red. masses -- 1.9045 2.2223 1.8811 Frc consts -- 1.4052 1.8100 1.7147 IR Inten -- 1.3016 31.0006 1.9595 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.23 -0.07 0.19 0.18 -0.03 -0.04 0.20 -0.09 2 6 -0.04 -0.03 -0.06 -0.08 -0.05 -0.05 0.01 0.01 -0.05 3 1 0.03 -0.22 0.19 0.08 -0.33 0.22 -0.07 0.04 0.05 4 1 0.06 0.14 0.07 0.07 0.26 0.05 0.03 0.01 0.07 5 6 0.07 0.03 0.04 0.17 0.11 0.08 -0.03 -0.04 0.15 6 6 0.10 0.10 0.09 -0.02 -0.09 -0.04 0.02 0.04 -0.09 7 1 -0.11 0.16 0.06 -0.18 -0.02 -0.06 -0.30 -0.22 -0.07 8 1 0.06 0.08 0.03 -0.17 -0.07 -0.04 0.39 0.13 0.18 9 6 -0.07 -0.12 -0.09 0.00 0.12 0.06 -0.02 -0.08 0.14 10 1 -0.37 -0.14 -0.11 0.06 0.08 0.06 -0.07 0.32 0.08 11 1 -0.30 -0.08 -0.05 0.08 0.12 0.07 0.08 -0.24 -0.23 12 6 0.05 0.06 0.05 -0.02 -0.07 -0.04 0.01 0.05 -0.09 13 1 -0.31 0.00 0.02 0.22 0.02 -0.02 0.20 -0.26 -0.03 14 1 -0.23 -0.01 -0.10 0.24 -0.04 0.04 -0.20 0.17 0.17 15 1 0.28 -0.24 -0.14 -0.18 0.16 0.06 -0.02 -0.11 0.19 16 6 -0.02 -0.05 -0.01 -0.08 -0.06 -0.02 0.02 0.01 -0.04 17 1 0.05 0.02 -0.22 0.13 -0.04 -0.38 0.02 -0.01 -0.03 18 1 0.03 0.06 0.18 0.17 0.07 0.17 0.02 -0.05 -0.15 19 1 0.05 0.11 0.00 0.05 0.18 0.19 -0.01 -0.04 -0.08 20 8 -0.03 -0.01 -0.01 -0.02 -0.05 0.01 -0.01 -0.03 0.00 21 8 0.01 0.02 -0.01 0.01 0.04 -0.02 0.01 0.03 -0.01 28 29 30 A A A Frequencies -- 1277.5522 1283.6726 1319.4806 Red. masses -- 6.2822 2.8176 1.4180 Frc consts -- 6.0411 2.7356 1.4545 IR Inten -- 4.1558 16.9188 4.0648 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.12 -0.10 0.17 -0.11 0.09 0.02 -0.16 0.05 2 6 0.03 -0.09 -0.07 -0.08 0.05 0.04 0.00 0.00 0.02 3 1 -0.12 -0.14 0.32 0.17 -0.09 -0.18 0.08 -0.11 0.04 4 1 0.03 -0.18 0.33 -0.03 0.22 -0.27 -0.06 -0.15 0.02 5 6 -0.13 0.23 0.11 0.19 -0.18 -0.10 0.00 0.10 -0.11 6 6 0.09 -0.07 -0.03 -0.03 0.05 0.03 -0.03 -0.05 0.06 7 1 -0.04 -0.04 -0.04 -0.55 0.07 -0.01 0.04 0.15 0.04 8 1 0.04 -0.06 -0.02 -0.06 0.04 0.00 0.27 -0.13 -0.07 9 6 0.01 0.03 0.02 0.00 -0.02 0.05 -0.03 -0.02 0.01 10 1 -0.09 0.03 0.02 -0.18 0.11 0.01 -0.43 0.05 -0.02 11 1 -0.06 0.02 -0.01 0.10 -0.07 -0.05 0.65 -0.07 0.02 12 6 -0.02 -0.02 -0.02 0.01 0.02 -0.04 0.01 0.05 -0.06 13 1 0.09 0.00 -0.01 0.06 -0.09 -0.02 0.09 -0.17 -0.02 14 1 0.07 0.00 0.04 -0.08 0.07 0.07 -0.13 0.11 0.07 15 1 -0.07 0.05 0.03 -0.01 -0.03 0.08 0.03 -0.10 0.09 16 6 0.05 -0.09 -0.01 -0.06 0.06 0.01 0.01 -0.04 0.01 17 1 -0.09 0.18 -0.22 0.09 -0.16 0.13 -0.09 0.08 0.02 18 1 -0.12 0.01 0.14 0.14 0.01 -0.08 -0.05 0.04 0.16 19 1 0.09 0.13 -0.35 -0.05 -0.05 0.34 0.06 0.10 0.05 20 8 0.05 0.32 -0.16 0.00 0.14 -0.07 0.01 -0.02 0.02 21 8 -0.04 -0.32 0.15 -0.01 -0.12 0.07 0.00 0.01 -0.01 31 32 33 A A A Frequencies -- 1331.9681 1363.4230 1410.1005 Red. masses -- 1.4414 1.2660 1.5115 Frc consts -- 1.5067 1.3866 1.7708 IR Inten -- 4.2918 1.3052 3.3507 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 0.01 0.02 -0.17 0.05 0.07 0.00 0.02 2 6 -0.03 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 3 1 0.04 -0.08 0.02 0.08 -0.10 0.04 0.01 -0.01 -0.02 4 1 0.00 0.04 0.01 -0.05 -0.11 0.02 0.01 0.04 0.03 5 6 0.07 0.00 0.04 0.00 0.08 -0.11 0.04 0.00 0.00 6 6 -0.11 0.01 -0.03 0.00 0.01 -0.01 -0.14 0.02 0.00 7 1 0.45 -0.04 0.02 -0.47 -0.02 -0.05 0.42 -0.01 0.05 8 1 0.44 0.02 0.08 0.53 -0.01 0.03 0.40 -0.02 0.02 9 6 -0.10 -0.03 -0.03 0.01 -0.02 0.03 0.14 -0.02 0.00 10 1 0.58 -0.05 0.02 0.37 0.04 0.05 -0.49 0.05 -0.04 11 1 0.29 -0.04 0.02 -0.44 -0.02 -0.06 -0.43 0.03 0.00 12 6 0.02 0.04 0.04 -0.01 -0.02 0.02 0.00 -0.03 -0.02 13 1 -0.10 -0.05 0.04 -0.06 0.05 0.01 -0.05 0.15 -0.04 14 1 -0.03 -0.04 -0.12 0.07 -0.04 -0.02 -0.07 0.05 0.14 15 1 0.17 -0.12 -0.09 -0.01 0.01 0.00 -0.12 0.12 0.06 16 6 -0.03 0.01 0.01 0.01 -0.03 0.01 -0.02 0.00 0.04 17 1 0.10 -0.06 -0.10 -0.10 0.06 0.06 0.08 0.03 -0.17 18 1 0.09 -0.02 -0.06 -0.05 0.05 0.15 0.08 -0.10 -0.16 19 1 -0.03 -0.01 -0.02 0.04 0.07 0.05 -0.01 0.06 -0.13 20 8 0.00 0.03 -0.02 0.01 -0.01 0.02 0.00 0.01 0.00 21 8 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1413.2038 1422.7345 1430.3520 Red. masses -- 1.3774 1.2705 1.2710 Frc consts -- 1.6208 1.5152 1.5321 IR Inten -- 22.7921 1.1891 17.8992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.27 -0.01 0.00 0.11 -0.01 -0.01 0.44 -0.04 2 6 0.00 -0.07 0.06 0.00 -0.03 0.01 0.00 -0.11 0.06 3 1 -0.06 0.16 -0.25 -0.05 0.08 -0.09 -0.20 0.31 -0.33 4 1 0.07 0.16 -0.19 0.05 0.10 -0.05 0.17 0.36 -0.20 5 6 0.00 0.03 -0.07 0.00 0.00 -0.01 -0.01 0.03 -0.01 6 6 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.01 7 1 -0.23 0.02 -0.01 0.05 0.03 0.01 0.07 0.07 -0.01 8 1 -0.01 -0.03 -0.04 0.06 0.01 0.03 0.13 0.01 0.07 9 6 -0.03 0.00 0.01 0.05 -0.01 0.00 0.00 -0.01 0.00 10 1 0.08 0.00 0.01 -0.13 0.00 -0.01 0.03 0.02 0.00 11 1 0.11 -0.02 -0.01 -0.12 0.00 -0.01 0.03 0.00 0.02 12 6 0.01 0.01 0.00 -0.12 0.07 0.03 0.03 -0.01 -0.01 13 1 -0.01 -0.03 0.00 0.47 -0.25 0.11 -0.13 0.06 -0.03 14 1 0.01 0.00 -0.01 0.51 -0.08 -0.20 -0.13 0.02 0.05 15 1 0.01 -0.02 0.02 0.26 -0.42 -0.20 -0.07 0.10 0.06 16 6 -0.01 0.00 0.13 0.00 0.00 -0.01 0.01 -0.02 -0.07 17 1 0.17 0.16 -0.45 -0.04 0.01 0.04 -0.17 -0.02 0.25 18 1 0.01 -0.27 -0.38 0.00 0.02 0.03 -0.02 0.15 0.24 19 1 -0.07 0.03 -0.42 0.02 0.03 0.05 0.08 0.06 0.25 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1487.5756 1492.3669 1494.4907 Red. masses -- 1.0527 1.0695 1.0534 Frc consts -- 1.3726 1.4034 1.3862 IR Inten -- 0.0454 0.3780 1.4351 Atom AN X Y Z X Y Z X Y Z 1 1 0.47 0.16 0.06 -0.10 0.08 -0.02 0.26 -0.23 0.06 2 6 -0.04 0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 3 1 0.22 -0.05 -0.38 0.12 -0.10 0.00 -0.29 0.24 0.04 4 1 -0.08 -0.19 0.26 -0.07 -0.11 -0.16 0.17 0.27 0.40 5 6 -0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.02 -0.03 6 6 0.00 0.01 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.01 7 1 0.03 -0.08 0.01 0.03 0.49 -0.09 -0.04 -0.03 0.01 8 1 -0.03 -0.02 -0.06 -0.01 0.20 0.47 0.04 -0.03 -0.05 9 6 0.00 -0.01 0.00 0.01 0.03 0.02 0.00 0.01 0.00 10 1 0.03 0.06 -0.01 -0.03 -0.34 0.06 -0.02 -0.06 0.01 11 1 -0.01 0.03 0.06 -0.01 -0.13 -0.32 0.03 -0.03 -0.06 12 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 13 1 0.02 -0.01 0.01 0.02 0.08 -0.01 -0.05 0.02 -0.01 14 1 -0.03 -0.02 -0.03 -0.01 0.03 0.07 0.06 0.03 0.06 15 1 0.00 0.03 -0.04 0.02 -0.01 -0.02 0.00 -0.07 0.08 16 6 0.04 -0.01 -0.01 0.02 0.01 0.00 0.01 0.03 0.01 17 1 -0.19 0.31 -0.15 0.07 0.03 -0.13 0.27 -0.16 -0.13 18 1 -0.38 -0.10 -0.13 -0.26 0.00 0.02 -0.26 0.09 0.16 19 1 0.05 -0.03 0.29 -0.07 -0.21 0.10 -0.18 -0.42 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 40 41 42 A A A Frequencies -- 1502.1943 1505.8523 1506.5053 Red. masses -- 1.0524 1.0521 1.0474 Frc consts -- 1.3992 1.4057 1.4006 IR Inten -- 1.5768 8.4757 7.7877 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 0.00 0.14 0.25 0.00 0.10 0.13 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 3 1 -0.05 0.04 0.02 0.26 -0.13 -0.27 0.12 -0.05 -0.16 4 1 0.03 0.05 0.02 -0.13 -0.25 -0.06 -0.05 -0.12 0.00 5 6 0.01 -0.01 0.00 -0.03 0.02 0.01 -0.02 0.02 0.00 6 6 0.00 0.03 0.02 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.00 -0.23 0.05 0.02 -0.05 0.01 -0.04 -0.02 0.00 8 1 0.01 -0.09 -0.22 -0.02 -0.02 -0.05 0.04 -0.02 -0.02 9 6 -0.02 0.03 0.01 0.00 0.00 -0.02 0.00 -0.02 0.01 10 1 0.04 -0.36 0.06 0.02 0.04 -0.02 -0.04 0.09 0.00 11 1 0.07 -0.14 -0.33 -0.03 0.04 0.06 0.02 0.00 0.04 12 6 -0.02 -0.03 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.03 13 1 0.15 0.47 -0.05 -0.22 0.12 -0.05 0.42 0.16 0.04 14 1 0.02 0.18 0.42 0.30 0.11 0.25 -0.37 -0.02 -0.04 15 1 0.16 -0.19 -0.17 0.02 -0.28 0.29 0.07 0.24 -0.51 16 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.00 17 1 -0.13 0.10 0.04 0.21 -0.28 0.09 0.21 -0.25 0.05 18 1 0.05 -0.04 -0.07 0.15 0.12 0.18 0.09 0.11 0.16 19 1 0.07 0.15 0.05 -0.09 -0.14 -0.19 -0.10 -0.17 -0.16 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 43 44 45 A A A Frequencies -- 1515.4315 1523.7261 3043.4567 Red. masses -- 1.0788 1.0715 1.0586 Frc consts -- 1.4597 1.4657 5.7773 IR Inten -- 3.3635 12.8881 2.5303 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 -0.04 -0.03 0.33 -0.13 0.06 0.01 -0.01 -0.05 2 6 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 3 1 -0.05 -0.02 0.16 -0.09 0.13 -0.10 0.03 0.03 0.01 4 1 0.01 0.05 -0.16 0.06 0.06 0.36 -0.04 0.01 0.01 5 6 0.02 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.02 -0.04 -0.02 0.00 -0.04 -0.04 7 1 0.00 0.10 -0.02 -0.04 0.38 -0.08 -0.06 0.09 0.71 8 1 0.00 0.04 0.10 -0.07 0.15 0.36 0.03 0.39 -0.20 9 6 -0.02 -0.06 -0.03 -0.01 -0.02 -0.01 0.00 0.03 0.02 10 1 0.07 0.45 -0.08 0.05 0.11 -0.02 0.02 -0.03 -0.33 11 1 0.02 0.16 0.43 0.03 0.03 0.10 -0.02 -0.26 0.13 12 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 13 1 0.09 0.34 -0.04 0.03 0.14 -0.02 0.01 -0.02 -0.15 14 1 0.04 0.14 0.32 0.01 0.06 0.13 -0.01 -0.14 0.06 15 1 0.11 -0.17 -0.09 0.04 -0.07 -0.04 0.13 0.08 0.06 16 6 0.02 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 1 -0.01 0.11 -0.13 -0.10 -0.01 0.16 0.03 0.03 0.02 18 1 -0.26 -0.03 -0.03 0.36 -0.04 -0.09 0.00 -0.03 0.02 19 1 -0.03 -0.14 0.15 0.10 0.32 -0.17 -0.04 0.02 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 46 47 48 A A A Frequencies -- 3045.6324 3052.3268 3060.3160 Red. masses -- 1.0380 1.0605 1.0360 Frc consts -- 5.6727 5.8212 5.7168 IR Inten -- 26.8317 36.3474 10.4646 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.09 0.09 0.51 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 3 1 0.01 0.01 0.00 -0.04 -0.04 -0.02 -0.29 -0.28 -0.15 4 1 -0.01 0.01 0.00 0.03 -0.01 0.00 0.46 -0.19 -0.06 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 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.01 0.02 0.16 -0.03 0.06 0.43 0.00 0.00 0.02 8 1 0.01 0.09 -0.05 0.02 0.19 -0.10 0.00 -0.01 0.01 9 6 0.00 0.01 0.01 0.00 -0.06 -0.02 0.00 0.00 0.01 10 1 0.01 -0.02 -0.14 -0.03 0.05 0.53 0.01 -0.01 -0.09 11 1 -0.01 -0.12 0.06 0.05 0.61 -0.28 0.00 0.04 -0.02 12 6 0.03 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.06 0.59 0.00 0.01 0.03 0.00 0.00 0.01 14 1 0.03 0.53 -0.25 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 -0.38 -0.22 -0.16 -0.09 -0.06 -0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 17 1 0.01 0.01 0.01 -0.04 -0.04 -0.02 0.20 0.19 0.12 18 1 0.00 -0.01 0.00 0.00 0.02 -0.01 0.02 -0.24 0.13 19 1 -0.01 0.01 0.00 0.03 -0.01 0.00 -0.30 0.13 0.04 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 49 50 51 A A A Frequencies -- 3064.6726 3080.1003 3102.5335 Red. masses -- 1.0366 1.0993 1.1027 Frc consts -- 5.7362 6.1446 6.2536 IR Inten -- 13.3176 3.0866 6.4313 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.05 -0.32 -0.01 0.01 0.05 0.00 0.00 0.00 2 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 0.12 0.04 0.04 -0.02 -0.01 -0.03 0.01 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 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.05 0.06 7 1 0.00 -0.01 -0.04 0.02 -0.03 -0.18 0.03 -0.07 -0.43 8 1 0.00 -0.04 0.02 0.03 0.41 -0.19 0.05 0.64 -0.29 9 6 0.00 -0.01 0.00 0.01 0.03 -0.07 0.00 -0.02 0.03 10 1 0.00 0.00 0.04 -0.04 0.08 0.62 0.01 -0.03 -0.23 11 1 0.01 0.11 -0.05 -0.04 -0.47 0.20 0.02 0.22 -0.09 12 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 13 1 0.00 0.00 0.00 0.02 -0.03 -0.20 -0.03 0.04 0.30 14 1 0.00 -0.01 0.01 0.01 0.18 -0.08 -0.02 -0.28 0.13 15 1 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 16 6 0.01 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.31 0.29 0.18 0.01 0.01 0.00 0.01 0.01 0.00 18 1 0.03 -0.39 0.21 0.00 -0.06 0.03 0.00 0.00 0.00 19 1 -0.49 0.21 0.06 -0.08 0.03 0.01 0.03 -0.01 -0.01 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 52 53 54 A A A Frequencies -- 3119.4151 3124.9826 3138.0057 Red. masses -- 1.1034 1.1017 1.1030 Frc consts -- 6.3260 6.3386 6.3991 IR Inten -- 56.6224 30.9424 8.7543 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.08 -0.49 2 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.07 0.08 0.05 4 1 -0.04 0.02 0.01 0.00 0.00 0.00 0.57 -0.24 -0.07 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 -0.15 0.00 0.00 0.00 0.00 -0.01 -0.03 8 1 0.02 0.20 -0.09 0.00 0.02 -0.01 0.00 0.03 -0.01 9 6 0.00 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.02 -0.04 -0.32 0.00 0.01 0.05 0.00 -0.01 -0.06 11 1 0.02 0.27 -0.12 0.01 0.08 -0.04 0.00 0.03 -0.01 12 6 0.00 -0.03 0.07 -0.06 -0.06 -0.03 0.00 0.00 0.00 13 1 0.06 -0.08 -0.61 -0.04 0.02 0.29 0.00 0.00 -0.03 14 1 0.03 0.53 -0.23 0.01 0.36 -0.18 0.00 0.02 -0.01 15 1 -0.06 -0.04 -0.01 0.70 0.39 0.29 -0.01 -0.01 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.01 17 1 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.26 -0.25 -0.16 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.09 -0.05 19 1 0.06 -0.03 -0.01 -0.01 0.00 0.00 -0.38 0.16 0.05 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 55 56 57 A A A Frequencies -- 3140.3343 3147.7773 3152.9748 Red. masses -- 1.1023 1.1014 1.1028 Frc consts -- 6.4048 6.4301 6.4594 IR Inten -- 21.7733 20.3536 9.7212 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.07 0.48 -0.07 0.04 0.31 -0.01 0.01 0.06 2 6 0.02 -0.03 -0.05 -0.07 -0.04 -0.04 -0.01 -0.01 -0.01 3 1 0.14 0.12 0.06 0.55 0.54 0.28 0.09 0.09 0.04 4 1 -0.33 0.14 0.03 0.32 -0.15 -0.05 0.03 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.03 11 1 0.00 0.03 -0.02 0.00 0.04 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.07 0.00 0.02 -0.02 0.01 -0.01 0.00 -0.09 0.01 17 1 -0.35 -0.34 -0.21 0.07 0.07 0.04 0.33 0.30 0.20 18 1 0.01 0.08 -0.04 0.01 -0.15 0.08 -0.05 0.71 -0.40 19 1 -0.49 0.21 0.07 0.20 -0.08 -0.03 -0.23 0.08 0.03 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Molecular mass: 117.09155 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 608.396061470.079161649.44633 X 0.99895 -0.04435 -0.01159 Y 0.04417 0.99890 -0.01587 Z 0.01228 0.01534 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14236 0.05892 0.05251 Rotational constants (GHZ): 2.96639 1.22765 1.09415 Zero-point vibrational energy 487058.4 (Joules/Mol) 116.40975 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.97 137.85 167.96 266.20 313.72 (Kelvin) 359.34 365.12 407.57 466.30 503.62 536.96 629.50 704.46 849.26 1088.01 1104.00 1196.61 1275.07 1344.86 1368.37 1439.10 1466.14 1539.95 1576.44 1610.09 1691.63 1789.60 1838.11 1846.92 1898.44 1916.40 1961.66 2028.82 2033.28 2047.00 2057.95 2140.29 2147.18 2150.24 2161.32 2166.58 2167.52 2180.37 2192.30 4378.85 4381.98 4391.61 4403.11 4409.37 4431.57 4463.85 4488.14 4496.15 4514.88 4518.23 4528.94 4536.42 Zero-point correction= 0.185511 (Hartree/Particle) Thermal correction to Energy= 0.195592 Thermal correction to Enthalpy= 0.196536 Thermal correction to Gibbs Free Energy= 0.149951 Sum of electronic and zero-point Energies= -386.638641 Sum of electronic and thermal Energies= -386.628560 Sum of electronic and thermal Enthalpies= -386.627615 Sum of electronic and thermal Free Energies= -386.674201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.736 36.289 98.047 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.188 Rotational 0.889 2.981 28.780 Vibrational 120.959 30.328 27.702 Vibration 1 0.596 1.974 4.512 Vibration 2 0.603 1.952 3.538 Vibration 3 0.608 1.935 3.154 Vibration 4 0.631 1.860 2.277 Vibration 5 0.646 1.814 1.975 Vibration 6 0.663 1.763 1.732 Vibration 7 0.665 1.756 1.704 Vibration 8 0.682 1.705 1.514 Vibration 9 0.709 1.627 1.289 Vibration 10 0.727 1.575 1.166 Vibration 11 0.745 1.527 1.067 Vibration 12 0.798 1.388 0.834 Vibration 13 0.845 1.273 0.685 Vibration 14 0.948 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.106546D-68 -68.972464 -158.814967 Total V=0 0.227183D+17 16.356375 37.661946 Vib (Bot) 0.246028D-82 -82.609016 -190.214289 Vib (Bot) 1 0.353900D+01 0.548881 1.263845 Vib (Bot) 2 0.214368D+01 0.331159 0.762522 Vib (Bot) 3 0.175189D+01 0.243508 0.560697 Vib (Bot) 4 0.108366D+01 0.034894 0.080346 Vib (Bot) 5 0.907903D+00 -0.041961 -0.096618 Vib (Bot) 6 0.781550D+00 -0.107043 -0.246476 Vib (Bot) 7 0.767709D+00 -0.114803 -0.264345 Vib (Bot) 8 0.677534D+00 -0.169069 -0.389296 Vib (Bot) 9 0.578591D+00 -0.237628 -0.547159 Vib (Bot) 10 0.527076D+00 -0.278127 -0.640411 Vib (Bot) 11 0.486752D+00 -0.312692 -0.720001 Vib (Bot) 12 0.395885D+00 -0.402431 -0.926631 Vib (Bot) 13 0.338748D+00 -0.470124 -1.082500 Vib (Bot) 14 0.255501D+00 -0.592608 -1.364530 Vib (V=0) 0.524593D+03 2.719823 6.262623 Vib (V=0) 1 0.407415D+01 0.610037 1.404662 Vib (V=0) 2 0.270121D+01 0.431559 0.993701 Vib (V=0) 3 0.232185D+01 0.365834 0.842363 Vib (V=0) 4 0.169345D+01 0.228773 0.526768 Vib (V=0) 5 0.153648D+01 0.186526 0.429493 Vib (V=0) 6 0.142780D+01 0.154669 0.356138 Vib (V=0) 7 0.141618D+01 0.151117 0.347960 Vib (V=0) 8 0.134205D+01 0.127769 0.294200 Vib (V=0) 9 0.126470D+01 0.101988 0.234836 Vib (V=0) 10 0.122650D+01 0.088669 0.204168 Vib (V=0) 11 0.119780D+01 0.078385 0.180488 Vib (V=0) 12 0.113775D+01 0.056047 0.129053 Vib (V=0) 13 0.110395D+01 0.042948 0.098890 Vib (V=0) 14 0.106150D+01 0.025919 0.059682 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.498016D+08 7.697244 17.723558 Rotational 0.434790D+06 5.638279 12.982617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000605 0.000003814 0.000008405 2 6 0.000001288 0.000017035 -0.000013116 3 1 -0.000007490 -0.000007417 -0.000007912 4 1 0.000015072 -0.000005560 -0.000001184 5 6 -0.000016029 -0.000029036 0.000005838 6 6 0.000001700 -0.000001144 -0.000003113 7 1 -0.000002576 0.000002870 0.000013551 8 1 0.000000277 0.000014040 -0.000004454 9 6 -0.000010738 0.000008537 0.000004036 10 1 -0.000000341 -0.000001244 -0.000011839 11 1 -0.000001624 -0.000012665 0.000004671 12 6 0.000017578 -0.000006984 -0.000001778 13 1 -0.000000388 -0.000000027 0.000013030 14 1 0.000000016 0.000011526 -0.000004239 15 1 -0.000010709 -0.000009324 -0.000005235 16 6 -0.000003543 0.000000896 0.000011072 17 1 -0.000008030 -0.000006955 -0.000005560 18 1 -0.000001241 0.000010917 -0.000001629 19 1 0.000015513 -0.000005197 -0.000003427 20 8 0.000015083 0.000045283 -0.000015492 21 8 -0.000003215 -0.000029364 0.000018374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045283 RMS 0.000011546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034967 RMS 0.000006617 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 --- 0.00086 0.00174 0.00257 0.00282 0.00448 Eigenvalues --- 0.00742 0.03483 0.03593 0.03885 0.03908 Eigenvalues --- 0.04201 0.04387 0.04475 0.04554 0.04579 Eigenvalues --- 0.04585 0.04650 0.06843 0.06988 0.07131 Eigenvalues --- 0.07539 0.09994 0.12232 0.12253 0.12611 Eigenvalues --- 0.12748 0.13428 0.13650 0.13873 0.14550 Eigenvalues --- 0.14884 0.16042 0.18083 0.18434 0.20294 Eigenvalues --- 0.21554 0.23233 0.28056 0.29195 0.29734 Eigenvalues --- 0.31174 0.33057 0.33181 0.33275 0.33708 Eigenvalues --- 0.33941 0.34083 0.34172 0.34204 0.34293 Eigenvalues --- 0.34412 0.34700 0.34782 0.34971 0.35106 Eigenvalues --- 0.36452 0.53435 Angle between quadratic step and forces= 74.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010751 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 -0.00001 0.00000 -0.00003 -0.00003 2.05906 R2 2.05712 -0.00001 0.00000 -0.00004 -0.00004 2.05708 R3 2.05876 -0.00002 0.00000 -0.00004 -0.00004 2.05871 R4 2.86824 0.00001 0.00000 0.00006 0.00006 2.86830 R5 2.88542 -0.00001 0.00000 -0.00001 -0.00001 2.88540 R6 2.86925 0.00000 0.00000 0.00000 0.00000 2.86925 R7 2.80312 -0.00002 0.00000 -0.00013 -0.00013 2.80298 R8 2.06627 -0.00001 0.00000 -0.00004 -0.00004 2.06622 R9 2.06283 -0.00001 0.00000 -0.00004 -0.00004 2.06279 R10 2.88257 -0.00001 0.00000 -0.00003 -0.00003 2.88255 R11 2.06314 -0.00001 0.00000 -0.00003 -0.00003 2.06311 R12 2.06394 -0.00001 0.00000 -0.00004 -0.00004 2.06390 R13 2.87935 0.00001 0.00000 0.00003 0.00003 2.87938 R14 2.06188 -0.00001 0.00000 -0.00004 -0.00004 2.06185 R15 2.06168 -0.00001 0.00000 -0.00004 -0.00004 2.06165 R16 2.05926 -0.00001 0.00000 -0.00004 -0.00004 2.05921 R17 2.05785 -0.00001 0.00000 -0.00004 -0.00004 2.05781 R18 2.05623 -0.00001 0.00000 -0.00003 -0.00003 2.05620 R19 2.05915 -0.00002 0.00000 -0.00005 -0.00005 2.05910 R20 2.45147 0.00003 0.00000 0.00009 0.00009 2.45156 A1 1.89463 0.00000 0.00000 -0.00002 -0.00002 1.89461 A2 1.89683 0.00000 0.00000 0.00000 0.00000 1.89683 A3 1.93538 0.00000 0.00000 0.00000 0.00000 1.93538 A4 1.88767 0.00000 0.00000 0.00000 0.00000 1.88767 A5 1.92100 0.00000 0.00000 0.00002 0.00002 1.92102 A6 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92728 A7 1.97425 -0.00001 0.00000 -0.00007 -0.00007 1.97418 A8 1.95508 0.00001 0.00000 0.00000 0.00000 1.95508 A9 1.78781 0.00000 0.00000 -0.00001 -0.00001 1.78780 A10 1.98005 0.00000 0.00000 -0.00001 -0.00001 1.98005 A11 1.86534 0.00000 0.00000 0.00003 0.00003 1.86537 A12 1.88634 0.00000 0.00000 0.00007 0.00007 1.88641 A13 1.88507 0.00000 0.00000 -0.00002 -0.00002 1.88505 A14 1.88068 0.00000 0.00000 -0.00001 -0.00001 1.88067 A15 2.01107 0.00000 0.00000 0.00001 0.00001 2.01108 A16 1.86489 0.00000 0.00000 0.00001 0.00001 1.86490 A17 1.90775 0.00000 0.00000 0.00001 0.00001 1.90775 A18 1.90883 0.00000 0.00000 0.00000 0.00000 1.90883 A19 1.91750 0.00000 0.00000 0.00000 0.00000 1.91750 A20 1.92231 0.00000 0.00000 -0.00001 -0.00001 1.92231 A21 1.94921 0.00001 0.00000 0.00002 0.00002 1.94923 A22 1.86081 0.00000 0.00000 0.00000 0.00000 1.86081 A23 1.90587 0.00000 0.00000 0.00000 0.00000 1.90587 A24 1.90594 0.00000 0.00000 -0.00001 -0.00001 1.90593 A25 1.93719 0.00000 0.00000 0.00000 0.00000 1.93720 A26 1.93635 0.00000 0.00000 -0.00001 -0.00001 1.93634 A27 1.94230 0.00000 0.00000 0.00001 0.00001 1.94232 A28 1.87879 0.00000 0.00000 0.00000 0.00000 1.87880 A29 1.88313 0.00000 0.00000 0.00000 0.00000 1.88313 A30 1.88357 0.00000 0.00000 0.00000 0.00000 1.88356 A31 1.91804 0.00000 0.00000 -0.00002 -0.00002 1.91802 A32 1.93356 0.00001 0.00000 0.00005 0.00005 1.93361 A33 1.92439 0.00000 0.00000 -0.00002 -0.00002 1.92438 A34 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A35 1.88831 0.00000 0.00000 0.00000 0.00000 1.88831 A36 1.89945 0.00000 0.00000 0.00000 0.00000 1.89944 A37 1.98065 -0.00001 0.00000 -0.00003 -0.00003 1.98062 D1 0.91055 0.00000 0.00000 0.00025 0.00025 0.91080 D2 -3.10821 0.00000 0.00000 0.00018 0.00018 -3.10803 D3 -1.09077 0.00000 0.00000 0.00026 0.00026 -1.09051 D4 -1.18614 0.00000 0.00000 0.00026 0.00026 -1.18588 D5 1.07828 0.00000 0.00000 0.00019 0.00019 1.07847 D6 3.09572 0.00000 0.00000 0.00027 0.00027 3.09599 D7 3.01415 0.00000 0.00000 0.00025 0.00025 3.01440 D8 -1.00462 0.00000 0.00000 0.00018 0.00018 -1.00444 D9 1.01283 0.00000 0.00000 0.00026 0.00026 1.01309 D10 -0.97243 0.00000 0.00000 -0.00005 -0.00005 -0.97248 D11 -2.98123 0.00000 0.00000 -0.00004 -0.00004 -2.98127 D12 1.16573 0.00000 0.00000 -0.00004 -0.00004 1.16569 D13 3.05908 0.00000 0.00000 0.00002 0.00002 3.05910 D14 1.05029 0.00000 0.00000 0.00002 0.00002 1.05031 D15 -1.08593 0.00000 0.00000 0.00003 0.00003 -1.08591 D16 0.98183 0.00000 0.00000 -0.00007 -0.00007 0.98176 D17 -1.02696 0.00000 0.00000 -0.00007 -0.00007 -1.02703 D18 3.12000 0.00000 0.00000 -0.00007 -0.00007 3.11993 D19 -1.06852 0.00000 0.00000 0.00022 0.00022 -1.06830 D20 3.11528 0.00000 0.00000 0.00021 0.00021 3.11549 D21 1.01151 0.00000 0.00000 0.00019 0.00019 1.01170 D22 1.19289 0.00000 0.00000 0.00011 0.00011 1.19300 D23 -0.90650 0.00000 0.00000 0.00010 0.00010 -0.90640 D24 -3.01027 0.00000 0.00000 0.00009 0.00009 -3.01019 D25 -3.02514 0.00000 0.00000 0.00019 0.00019 -3.02496 D26 1.15866 0.00000 0.00000 0.00017 0.00017 1.15883 D27 -0.94512 0.00000 0.00000 0.00016 0.00016 -0.94496 D28 -3.08469 0.00000 0.00000 0.00017 0.00017 -3.08452 D29 1.11904 0.00000 0.00000 0.00024 0.00024 1.11929 D30 -1.01800 0.00000 0.00000 0.00020 0.00020 -1.01780 D31 1.04008 0.00000 0.00000 -0.00008 -0.00008 1.04000 D32 -1.00463 0.00000 0.00000 -0.00007 -0.00007 -1.00470 D33 -3.12557 0.00000 0.00000 -0.00007 -0.00007 -3.12563 D34 -3.11712 0.00000 0.00000 -0.00008 -0.00008 -3.11720 D35 1.12136 0.00000 0.00000 -0.00008 -0.00008 1.12129 D36 -0.99958 0.00000 0.00000 -0.00008 -0.00008 -0.99965 D37 -1.08100 0.00000 0.00000 -0.00007 -0.00007 -1.08106 D38 -3.12570 0.00000 0.00000 -0.00006 -0.00006 -3.12576 D39 1.03655 0.00000 0.00000 -0.00006 -0.00006 1.03649 D40 1.04893 0.00000 0.00000 -0.00002 -0.00002 1.04891 D41 -1.03919 0.00000 0.00000 -0.00002 -0.00002 -1.03920 D42 -3.13672 0.00000 0.00000 -0.00001 -0.00001 -3.13673 D43 -3.10999 0.00000 0.00000 -0.00001 -0.00001 -3.11000 D44 1.08508 0.00000 0.00000 -0.00001 -0.00001 1.08507 D45 -1.01245 0.00000 0.00000 -0.00001 -0.00001 -1.01245 D46 -1.08145 0.00000 0.00000 -0.00002 -0.00002 -1.08147 D47 3.11362 0.00000 0.00000 -0.00001 -0.00001 3.11360 D48 1.01609 0.00000 0.00000 -0.00001 -0.00001 1.01608 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-9.202512D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5269 -DE/DX = 0.0 ! ! R6 R(5,16) 1.5183 -DE/DX = 0.0 ! ! R7 R(5,20) 1.4833 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5254 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0918 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0922 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5237 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0911 -DE/DX = 0.0 ! ! R15 R(12,14) 1.091 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R17 R(16,17) 1.089 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0881 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0897 -DE/DX = 0.0 ! ! R20 R(20,21) 1.2973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.554 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6803 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.8892 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1555 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.065 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4253 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.1161 -DE/DX = 0.0 ! ! A8 A(2,5,16) 112.0179 -DE/DX = 0.0 ! ! A9 A(2,5,20) 102.4337 -DE/DX = 0.0 ! ! A10 A(6,5,16) 113.4488 -DE/DX = 0.0 ! ! A11 A(6,5,20) 106.8761 -DE/DX = 0.0 ! ! A12 A(16,5,20) 108.0794 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.0064 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7549 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.226 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8505 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3058 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.3679 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8647 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.1405 -DE/DX = 0.0 ! ! A21 A(6,9,12) 111.6813 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.6166 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1986 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2024 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.993 -DE/DX = 0.0 ! ! A26 A(9,12,14) 110.9448 -DE/DX = 0.0 ! ! A27 A(9,12,15) 111.2858 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.647 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.8956 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.9205 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.8956 -DE/DX = 0.0 ! ! A32 A(5,16,18) 110.785 -DE/DX = 0.0 ! ! A33 A(5,16,19) 110.2596 -DE/DX = 0.0 ! ! A34 A(17,16,18) 108.8196 -DE/DX = 0.0 ! ! A35 A(17,16,19) 108.1924 -DE/DX = 0.0 ! ! A36 A(18,16,19) 108.8302 -DE/DX = 0.0 ! ! A37 A(5,20,21) 113.483 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 52.1708 -DE/DX = 0.0 ! ! D2 D(1,2,5,16) -178.0876 -DE/DX = 0.0 ! ! D3 D(1,2,5,20) -62.4963 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.9611 -DE/DX = 0.0 ! ! D5 D(3,2,5,16) 61.7806 -DE/DX = 0.0 ! ! D6 D(3,2,5,20) 177.3719 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.6978 -DE/DX = 0.0 ! ! D8 D(4,2,5,16) -57.5605 -DE/DX = 0.0 ! ! D9 D(4,2,5,20) 58.0308 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -55.7163 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -170.8117 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 66.7917 -DE/DX = 0.0 ! ! D13 D(16,5,6,7) 175.2725 -DE/DX = 0.0 ! ! D14 D(16,5,6,8) 60.1771 -DE/DX = 0.0 ! ! D15 D(16,5,6,9) -62.2195 -DE/DX = 0.0 ! ! D16 D(20,5,6,7) 56.2549 -DE/DX = 0.0 ! ! D17 D(20,5,6,8) -58.8405 -DE/DX = 0.0 ! ! D18 D(20,5,6,9) 178.7629 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -61.2217 -DE/DX = 0.0 ! ! D20 D(2,5,16,18) 178.4925 -DE/DX = 0.0 ! ! D21 D(2,5,16,19) 57.9551 -DE/DX = 0.0 ! ! D22 D(6,5,16,17) 68.3473 -DE/DX = 0.0 ! ! D23 D(6,5,16,18) -51.9385 -DE/DX = 0.0 ! ! D24 D(6,5,16,19) -172.4759 -DE/DX = 0.0 ! ! D25 D(20,5,16,17) -173.3279 -DE/DX = 0.0 ! ! D26 D(20,5,16,18) 66.3863 -DE/DX = 0.0 ! ! D27 D(20,5,16,19) -54.1512 -DE/DX = 0.0 ! ! D28 D(2,5,20,21) -176.7398 -DE/DX = 0.0 ! ! D29 D(6,5,20,21) 64.1163 -DE/DX = 0.0 ! ! D30 D(16,5,20,21) -58.3274 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 59.5921 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -57.5609 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.0817 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.5977 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 64.2494 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -57.2715 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.9365 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -179.0894 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 59.3898 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 60.0991 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -59.541 -DE/DX = 0.0 ! ! D42 D(6,9,12,15) -179.7205 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -178.1893 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 62.1705 -DE/DX = 0.0 ! ! D45 D(10,9,12,15) -58.009 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -61.9628 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 178.3971 -DE/DX = 0.0 ! ! 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ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 4 days 18 hours 5 minutes 57.8 seconds. File lengths (MBytes): RWF= 1037 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 00:48:17 2018.