Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496744/Gau-103881.inp" -scrdir="/scratch/9496744/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 103886. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r035-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M035 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.35901 -1.96061 -0.03876 6 -2.35004 -1.06611 -0.66984 1 -1.8483 -1.30584 -1.61321 1 -3.38908 -0.81046 -0.9104 6 -1.66899 0.10106 0.0616 6 -0.25879 -0.26903 0.56273 1 -0.37671 -1.07503 1.29838 1 0.13358 0.5956 1.10934 6 0.74608 -0.7018 -0.51285 1 0.8577 0.062 -1.29067 1 0.4067 -1.617 -1.01442 6 2.13203 -0.99739 0.04708 1 2.10014 -1.68029 0.90158 1 2.81072 -1.384 -0.71747 6 -1.65546 1.36457 -0.81196 1 -1.1018 1.21055 -1.7438 1 -1.19916 2.19779 -0.26904 1 -2.67829 1.65213 -1.08506 8 -2.38758 0.37557 1.2836 1 -3.28429 0.66028 1.06017 8 2.7608 0.2044 0.60216 8 3.15913 1.02842 -0.35416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0967 estimate D2E/DX2 ! ! R4 R(2,5) 1.5366 estimate D2E/DX2 ! ! R5 R(5,6) 1.5417 estimate D2E/DX2 ! ! R6 R(5,15) 1.5361 estimate D2E/DX2 ! ! R7 R(5,19) 1.444 estimate D2E/DX2 ! ! R8 R(6,7) 1.0976 estimate D2E/DX2 ! ! R9 R(6,8) 1.0956 estimate D2E/DX2 ! ! R10 R(6,9) 1.5343 estimate D2E/DX2 ! ! R11 R(9,10) 1.0958 estimate D2E/DX2 ! ! R12 R(9,11) 1.0974 estimate D2E/DX2 ! ! R13 R(9,12) 1.5237 estimate D2E/DX2 ! ! R14 R(12,13) 1.0943 estimate D2E/DX2 ! ! R15 R(12,14) 1.093 estimate D2E/DX2 ! ! R16 R(12,21) 1.4655 estimate D2E/DX2 ! ! R17 R(15,16) 1.0948 estimate D2E/DX2 ! ! R18 R(15,17) 1.0942 estimate D2E/DX2 ! ! R19 R(15,18) 1.097 estimate D2E/DX2 ! ! R20 R(19,20) 0.967 estimate D2E/DX2 ! ! R21 R(21,22) 1.3237 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7532 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0077 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4795 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.2261 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9185 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3193 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1981 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9765 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0671 estimate D2E/DX2 ! ! A10 A(6,5,15) 111.9777 estimate D2E/DX2 ! ! A11 A(6,5,19) 103.0472 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.2247 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2097 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4769 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.0358 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4764 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4565 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7435 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.574 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.677 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.1313 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.7597 estimate D2E/DX2 ! ! A23 A(10,9,12) 107.6615 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.7062 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.4263 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.1095 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.7374 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.094 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.2076 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.7737 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.8858 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.3561 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.4238 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.5763 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.2478 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2244 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7789 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.4658 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.1309 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.7591 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -59.3859 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.2147 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 58.8953 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 179.2685 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.4844 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.4056 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 59.9676 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -63.2446 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -177.3745 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 59.3978 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 171.1908 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 57.061 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -66.1667 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.9321 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -60.1978 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 176.5745 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.9047 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.083 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 58.4722 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.3277 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.6847 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -175.2955 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 178.8157 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.8034 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -61.8074 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -63.268 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 177.3631 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.176 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.0806 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -62.6479 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 177.66 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 177.5337 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 58.8052 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -60.8869 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -65.9549 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 175.3166 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 55.6245 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 50.5324 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.2012 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -64.976 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.2873 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -61.0439 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 58.7789 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -71.4123 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.2566 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 173.0793 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -73.3242 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 165.6496 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 49.5893 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.359005 -1.960606 -0.038759 2 6 0 -2.350035 -1.066114 -0.669838 3 1 0 -1.848301 -1.305844 -1.613214 4 1 0 -3.389076 -0.810462 -0.910402 5 6 0 -1.668987 0.101061 0.061597 6 6 0 -0.258790 -0.269026 0.562732 7 1 0 -0.376714 -1.075033 1.298378 8 1 0 0.133580 0.595603 1.109336 9 6 0 0.746079 -0.701804 -0.512850 10 1 0 0.857698 0.061999 -1.290670 11 1 0 0.406696 -1.617004 -1.014423 12 6 0 2.132026 -0.997390 0.047075 13 1 0 2.100142 -1.680292 0.901577 14 1 0 2.810722 -1.384001 -0.717471 15 6 0 -1.655459 1.364570 -0.811962 16 1 0 -1.101795 1.210546 -1.743799 17 1 0 -1.199159 2.197792 -0.269039 18 1 0 -2.678290 1.652125 -1.085065 19 8 0 -2.387577 0.375567 1.283603 20 1 0 -3.284290 0.660279 1.060174 21 8 0 2.760798 0.204399 0.602164 22 8 0 3.159128 1.028424 -0.354161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094741 0.000000 3 H 1.780011 1.095064 0.000000 4 H 1.773031 1.096738 1.764465 0.000000 5 C 2.176389 1.536594 2.194659 2.175859 0.000000 6 C 2.762994 2.554972 2.887261 3.501709 1.541673 7 H 2.549834 2.787104 3.270506 3.744734 2.140746 8 H 3.750374 3.477802 3.867251 4.297146 2.142796 9 C 3.383917 3.121424 2.882095 4.155642 2.609047 10 H 4.000674 3.456533 3.049174 4.352112 2.866058 11 H 2.952810 2.832275 2.353802 3.881909 2.901384 12 C 4.593965 4.539555 4.323738 5.606627 3.956577 13 H 4.565830 4.759268 4.696231 5.845630 4.252660 14 H 5.245875 5.170758 4.744993 6.229259 4.783320 15 C 3.485630 2.531968 2.794692 2.783143 1.536146 16 H 3.813652 2.809747 2.628030 3.163966 2.193654 17 H 4.323256 3.483997 3.808367 3.775801 2.174015 18 H 3.774722 2.769294 3.117275 2.569058 2.176999 19 O 2.684616 2.428124 3.392567 2.687624 1.443961 20 H 2.988786 2.616526 3.615896 2.461144 1.979668 21 O 5.595571 5.417823 5.332216 6.413950 4.463842 22 O 6.283595 5.902340 5.666425 6.824213 4.933918 6 7 8 9 10 6 C 0.000000 7 H 1.097601 0.000000 8 H 1.095588 1.757032 0.000000 9 C 1.534254 2.163449 2.165619 0.000000 10 H 2.188886 3.085415 2.563027 1.095837 0.000000 11 H 2.178838 2.501302 3.079054 1.097428 1.760331 12 C 2.551944 2.804561 2.767636 1.523724 2.129737 13 H 2.769666 2.580427 3.015000 2.188956 3.063526 14 H 3.507705 3.784027 3.797782 2.184036 2.496753 15 C 2.551295 3.469926 2.735572 3.182256 2.870855 16 H 2.867033 3.873558 3.169335 2.930351 2.316052 17 H 2.767910 3.720833 2.498624 3.500150 3.136240 18 H 3.501433 4.291322 3.719979 4.194605 3.882523 19 O 2.338138 2.479522 2.536734 3.769320 4.154156 20 H 3.203858 3.394414 3.418835 4.535807 4.800049 21 O 3.056730 3.459139 2.704171 2.474581 2.687915 22 O 3.769116 4.433689 3.388672 2.973496 2.666009 11 12 13 14 15 11 H 0.000000 12 C 2.118363 0.000000 13 H 2.557894 1.094324 0.000000 14 H 2.433477 1.092990 1.792771 0.000000 15 C 3.630876 4.545530 5.129516 5.245030 0.000000 16 H 3.286727 4.305788 5.060371 4.805498 1.094800 17 H 4.205596 4.626652 5.224487 5.395320 1.094182 18 H 4.495479 5.607211 6.155092 6.283505 1.097022 19 O 4.130281 4.882707 4.950972 5.841463 2.430127 20 H 4.807634 5.754191 5.873290 6.669953 2.579537 21 O 3.387131 1.465529 2.019449 2.065658 4.780071 22 O 3.874289 2.306480 3.167881 2.464381 4.847971 16 17 18 19 20 16 H 0.000000 17 H 1.777372 0.000000 18 H 1.764726 1.775241 0.000000 19 O 3.393463 2.672740 2.706419 0.000000 20 H 3.595600 2.911791 2.439886 0.966993 0.000000 21 O 4.629849 4.518171 5.875911 5.196097 6.079530 22 O 4.485502 4.513240 5.915968 5.820174 6.607080 21 22 21 O 0.000000 22 O 1.323723 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.359005 -1.960606 -0.038759 2 6 0 -2.350035 -1.066114 -0.669838 3 1 0 -1.848301 -1.305844 -1.613214 4 1 0 -3.389076 -0.810462 -0.910402 5 6 0 -1.668987 0.101061 0.061597 6 6 0 -0.258790 -0.269026 0.562732 7 1 0 -0.376714 -1.075033 1.298378 8 1 0 0.133580 0.595603 1.109336 9 6 0 0.746079 -0.701804 -0.512850 10 1 0 0.857698 0.061999 -1.290670 11 1 0 0.406696 -1.617004 -1.014423 12 6 0 2.132026 -0.997390 0.047075 13 1 0 2.100142 -1.680292 0.901577 14 1 0 2.810722 -1.384001 -0.717471 15 6 0 -1.655459 1.364570 -0.811962 16 1 0 -1.101795 1.210546 -1.743799 17 1 0 -1.199159 2.197792 -0.269039 18 1 0 -2.678290 1.652125 -1.085065 19 8 0 -2.387577 0.375567 1.283603 20 1 0 -3.284290 0.660279 1.060174 21 8 0 2.760798 0.204399 0.602164 22 8 0 3.159128 1.028424 -0.354161 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9838695 0.7304687 0.7010694 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.4183922210 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.4036984817 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044145834 A.U. after 19 cycles NFock= 19 Conv=0.47D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37241 -19.32449 -19.25256 -10.35633 -10.35477 Alpha occ. eigenvalues -- -10.30360 -10.28889 -10.28331 -10.28145 -1.29209 Alpha occ. eigenvalues -- -1.12397 -0.98648 -0.91097 -0.85996 -0.79617 Alpha occ. eigenvalues -- -0.78768 -0.71874 -0.65665 -0.61456 -0.60010 Alpha occ. eigenvalues -- -0.59404 -0.57497 -0.55276 -0.55094 -0.51509 Alpha occ. eigenvalues -- -0.50654 -0.50308 -0.47863 -0.47133 -0.44707 Alpha occ. eigenvalues -- -0.44193 -0.43702 -0.42718 -0.40480 -0.37166 Alpha occ. eigenvalues -- -0.36761 -0.36366 Alpha virt. eigenvalues -- 0.02580 0.03187 0.03866 0.04119 0.05071 Alpha virt. eigenvalues -- 0.05299 0.05809 0.06133 0.06313 0.07406 Alpha virt. eigenvalues -- 0.07931 0.08403 0.08618 0.09761 0.10764 Alpha virt. eigenvalues -- 0.10914 0.11020 0.11784 0.12066 0.12281 Alpha virt. eigenvalues -- 0.13143 0.13452 0.13753 0.14018 0.14475 Alpha virt. eigenvalues -- 0.14655 0.15028 0.15339 0.15607 0.16208 Alpha virt. eigenvalues -- 0.17037 0.17391 0.17646 0.18377 0.18461 Alpha virt. eigenvalues -- 0.19330 0.19935 0.20280 0.21176 0.21773 Alpha virt. eigenvalues -- 0.22323 0.22529 0.23025 0.23205 0.23917 Alpha virt. eigenvalues -- 0.24178 0.24604 0.25650 0.25766 0.26190 Alpha virt. eigenvalues -- 0.26660 0.26929 0.27316 0.27706 0.28153 Alpha virt. eigenvalues -- 0.28549 0.28946 0.29699 0.30416 0.30718 Alpha virt. eigenvalues -- 0.31171 0.31620 0.32027 0.32436 0.33088 Alpha virt. eigenvalues -- 0.33407 0.33941 0.34162 0.35131 0.35404 Alpha virt. eigenvalues -- 0.36074 0.36202 0.36987 0.37154 0.37803 Alpha virt. eigenvalues -- 0.38060 0.38539 0.38785 0.39437 0.39859 Alpha virt. eigenvalues -- 0.40025 0.40392 0.40927 0.41339 0.41778 Alpha virt. eigenvalues -- 0.42235 0.42643 0.42994 0.43382 0.43699 Alpha virt. eigenvalues -- 0.44410 0.44821 0.45052 0.45246 0.45872 Alpha virt. eigenvalues -- 0.46794 0.47532 0.48284 0.48351 0.48639 Alpha virt. eigenvalues -- 0.49003 0.49717 0.50396 0.50807 0.50959 Alpha virt. eigenvalues -- 0.51294 0.52299 0.52781 0.53056 0.53531 Alpha virt. eigenvalues -- 0.53905 0.54089 0.54607 0.55021 0.55959 Alpha virt. eigenvalues -- 0.56823 0.57098 0.58094 0.58409 0.59084 Alpha virt. eigenvalues -- 0.59175 0.59739 0.60008 0.60879 0.61213 Alpha virt. eigenvalues -- 0.61559 0.62518 0.62871 0.63099 0.65099 Alpha virt. eigenvalues -- 0.65522 0.66482 0.66981 0.67573 0.68383 Alpha virt. eigenvalues -- 0.68563 0.69364 0.70182 0.70336 0.71324 Alpha virt. eigenvalues -- 0.72094 0.72713 0.73609 0.74359 0.74723 Alpha virt. eigenvalues -- 0.75456 0.75562 0.76441 0.76846 0.77042 Alpha virt. eigenvalues -- 0.78343 0.79218 0.79526 0.80030 0.80163 Alpha virt. eigenvalues -- 0.81491 0.82299 0.82518 0.82863 0.84265 Alpha virt. eigenvalues -- 0.84414 0.84853 0.85052 0.85806 0.86609 Alpha virt. eigenvalues -- 0.86762 0.87384 0.87740 0.88718 0.89100 Alpha virt. eigenvalues -- 0.89656 0.90088 0.90370 0.91010 0.91852 Alpha virt. eigenvalues -- 0.92372 0.92820 0.93798 0.94301 0.94437 Alpha virt. eigenvalues -- 0.94864 0.95567 0.95806 0.96582 0.97896 Alpha virt. eigenvalues -- 0.98239 0.98791 0.99522 1.00463 1.00697 Alpha virt. eigenvalues -- 1.01517 1.01946 1.02381 1.03285 1.03755 Alpha virt. eigenvalues -- 1.04217 1.04700 1.05452 1.06372 1.06414 Alpha virt. eigenvalues -- 1.06768 1.07489 1.07942 1.08767 1.09310 Alpha virt. eigenvalues -- 1.09917 1.10460 1.11328 1.12405 1.13008 Alpha virt. eigenvalues -- 1.13233 1.13960 1.15097 1.16341 1.16395 Alpha virt. eigenvalues -- 1.17059 1.17645 1.18395 1.19398 1.19828 Alpha virt. eigenvalues -- 1.20808 1.20882 1.21622 1.21820 1.22483 Alpha virt. eigenvalues -- 1.23082 1.24364 1.24831 1.25618 1.25961 Alpha virt. eigenvalues -- 1.27282 1.28458 1.28728 1.29499 1.30052 Alpha virt. eigenvalues -- 1.31705 1.32384 1.32765 1.33400 1.34313 Alpha virt. eigenvalues -- 1.35066 1.35816 1.36846 1.37340 1.37864 Alpha virt. eigenvalues -- 1.38624 1.39339 1.40777 1.41316 1.41892 Alpha virt. eigenvalues -- 1.43210 1.44022 1.44487 1.44847 1.45595 Alpha virt. eigenvalues -- 1.46156 1.47140 1.47864 1.48702 1.49055 Alpha virt. eigenvalues -- 1.50593 1.51092 1.51867 1.52536 1.53125 Alpha virt. eigenvalues -- 1.54159 1.54430 1.54815 1.54981 1.55615 Alpha virt. eigenvalues -- 1.56140 1.57209 1.57528 1.58457 1.59453 Alpha virt. eigenvalues -- 1.60184 1.60506 1.61079 1.61580 1.61975 Alpha virt. eigenvalues -- 1.62583 1.63147 1.63532 1.64362 1.65300 Alpha virt. eigenvalues -- 1.65944 1.66820 1.67402 1.67958 1.68348 Alpha virt. eigenvalues -- 1.68920 1.69604 1.70471 1.71441 1.72606 Alpha virt. eigenvalues -- 1.73361 1.74320 1.74875 1.75788 1.76290 Alpha virt. eigenvalues -- 1.76910 1.77997 1.78280 1.79493 1.79884 Alpha virt. eigenvalues -- 1.80175 1.80927 1.83235 1.83419 1.83888 Alpha virt. eigenvalues -- 1.84334 1.85920 1.86226 1.87050 1.88926 Alpha virt. eigenvalues -- 1.90376 1.90670 1.91077 1.91786 1.91962 Alpha virt. eigenvalues -- 1.92311 1.93086 1.93425 1.95311 1.96431 Alpha virt. eigenvalues -- 1.97079 1.97347 1.98702 1.99631 2.00920 Alpha virt. eigenvalues -- 2.01759 2.02346 2.03232 2.04379 2.05371 Alpha virt. eigenvalues -- 2.05792 2.06666 2.07821 2.07959 2.09874 Alpha virt. eigenvalues -- 2.10312 2.11216 2.12765 2.12910 2.15159 Alpha virt. eigenvalues -- 2.15307 2.15771 2.17242 2.17537 2.18296 Alpha virt. eigenvalues -- 2.19205 2.20130 2.21265 2.22394 2.23094 Alpha virt. eigenvalues -- 2.24118 2.25075 2.25487 2.26669 2.27385 Alpha virt. eigenvalues -- 2.27749 2.29442 2.30830 2.32131 2.32813 Alpha virt. eigenvalues -- 2.33508 2.34823 2.35413 2.37703 2.37993 Alpha virt. eigenvalues -- 2.38542 2.40616 2.41908 2.44372 2.45935 Alpha virt. eigenvalues -- 2.46488 2.46994 2.49426 2.50208 2.52404 Alpha virt. eigenvalues -- 2.53234 2.55439 2.56338 2.57275 2.58977 Alpha virt. eigenvalues -- 2.61055 2.61695 2.63164 2.65570 2.66802 Alpha virt. eigenvalues -- 2.69814 2.70987 2.72242 2.73975 2.75329 Alpha virt. eigenvalues -- 2.76940 2.80520 2.82261 2.83168 2.88025 Alpha virt. eigenvalues -- 2.89066 2.91938 2.93637 2.95249 2.96544 Alpha virt. eigenvalues -- 2.97726 2.99799 3.01173 3.03587 3.04877 Alpha virt. eigenvalues -- 3.05653 3.08810 3.09714 3.13535 3.16333 Alpha virt. eigenvalues -- 3.20725 3.23929 3.26354 3.28241 3.28529 Alpha virt. eigenvalues -- 3.29282 3.31032 3.32622 3.33328 3.34470 Alpha virt. eigenvalues -- 3.36440 3.38290 3.40285 3.40813 3.42059 Alpha virt. eigenvalues -- 3.43427 3.45378 3.45672 3.46799 3.48320 Alpha virt. eigenvalues -- 3.49361 3.50194 3.50514 3.51417 3.53031 Alpha virt. eigenvalues -- 3.53693 3.54920 3.55550 3.57844 3.57897 Alpha virt. eigenvalues -- 3.59084 3.59704 3.61088 3.61661 3.63003 Alpha virt. eigenvalues -- 3.64739 3.65554 3.66309 3.68066 3.69035 Alpha virt. eigenvalues -- 3.70315 3.70482 3.71274 3.71494 3.73367 Alpha virt. eigenvalues -- 3.75325 3.75619 3.77365 3.78647 3.78919 Alpha virt. eigenvalues -- 3.79941 3.80985 3.82192 3.83842 3.84225 Alpha virt. eigenvalues -- 3.84867 3.86382 3.87340 3.87904 3.90221 Alpha virt. eigenvalues -- 3.90676 3.91801 3.93105 3.93687 3.94696 Alpha virt. eigenvalues -- 3.96535 3.96968 3.98457 4.00553 4.01754 Alpha virt. eigenvalues -- 4.02948 4.03684 4.04656 4.06215 4.06515 Alpha virt. eigenvalues -- 4.06678 4.07968 4.09230 4.11371 4.11800 Alpha virt. eigenvalues -- 4.13039 4.14337 4.14536 4.16673 4.17508 Alpha virt. eigenvalues -- 4.18285 4.20685 4.22265 4.23225 4.24589 Alpha virt. eigenvalues -- 4.24672 4.26142 4.28584 4.29049 4.29811 Alpha virt. eigenvalues -- 4.33103 4.35205 4.36076 4.36736 4.39044 Alpha virt. eigenvalues -- 4.39981 4.42388 4.43803 4.44720 4.45392 Alpha virt. eigenvalues -- 4.47449 4.48074 4.48571 4.52017 4.53175 Alpha virt. eigenvalues -- 4.54905 4.55633 4.56690 4.57286 4.59598 Alpha virt. eigenvalues -- 4.60202 4.62597 4.62775 4.64174 4.65062 Alpha virt. eigenvalues -- 4.66287 4.67128 4.68136 4.68575 4.70628 Alpha virt. eigenvalues -- 4.71646 4.71947 4.75441 4.76396 4.79066 Alpha virt. eigenvalues -- 4.80199 4.80871 4.82422 4.84510 4.85175 Alpha virt. eigenvalues -- 4.87473 4.87738 4.89718 4.90606 4.94781 Alpha virt. eigenvalues -- 4.96952 4.98843 4.99449 5.00442 5.01981 Alpha virt. eigenvalues -- 5.03485 5.04009 5.05893 5.06771 5.09865 Alpha virt. eigenvalues -- 5.11236 5.12386 5.13294 5.13898 5.15373 Alpha virt. eigenvalues -- 5.16094 5.17523 5.18601 5.19398 5.19841 Alpha virt. eigenvalues -- 5.23434 5.24331 5.25971 5.27003 5.28314 Alpha virt. eigenvalues -- 5.30056 5.31074 5.32249 5.34408 5.35733 Alpha virt. eigenvalues -- 5.38335 5.39064 5.40228 5.41952 5.44063 Alpha virt. eigenvalues -- 5.44267 5.46369 5.46589 5.49124 5.50586 Alpha virt. eigenvalues -- 5.52580 5.56463 5.58941 5.60761 5.62432 Alpha virt. eigenvalues -- 5.63602 5.66856 5.70165 5.71641 5.77627 Alpha virt. eigenvalues -- 5.79725 5.80906 5.83933 5.86392 5.87401 Alpha virt. eigenvalues -- 5.89600 5.91202 5.92855 5.94624 5.97076 Alpha virt. eigenvalues -- 5.97375 5.98268 6.04526 6.04945 6.07794 Alpha virt. eigenvalues -- 6.11395 6.14932 6.16522 6.20437 6.24227 Alpha virt. eigenvalues -- 6.25101 6.32099 6.37226 6.41288 6.46589 Alpha virt. eigenvalues -- 6.51257 6.52889 6.56583 6.57516 6.60807 Alpha virt. eigenvalues -- 6.62794 6.64205 6.65336 6.66442 6.67716 Alpha virt. eigenvalues -- 6.70607 6.72958 6.75135 6.76289 6.77507 Alpha virt. eigenvalues -- 6.79372 6.85729 6.90698 6.95629 7.03252 Alpha virt. eigenvalues -- 7.04553 7.08245 7.12375 7.14802 7.18237 Alpha virt. eigenvalues -- 7.21885 7.24816 7.30070 7.34014 7.41247 Alpha virt. eigenvalues -- 7.54311 7.65408 7.73910 7.87617 7.94270 Alpha virt. eigenvalues -- 8.22113 8.28778 13.04894 14.58982 16.28048 Alpha virt. eigenvalues -- 17.15663 17.32180 17.57388 17.70378 18.25315 Alpha virt. eigenvalues -- 19.35276 Beta occ. eigenvalues -- -19.36371 -19.30748 -19.25256 -10.35667 -10.35477 Beta occ. eigenvalues -- -10.30334 -10.28890 -10.28331 -10.28145 -1.26355 Beta occ. eigenvalues -- -1.12397 -0.95702 -0.90617 -0.85370 -0.79616 Beta occ. eigenvalues -- -0.78349 -0.71304 -0.65522 -0.60060 -0.58822 Beta occ. eigenvalues -- -0.58364 -0.56530 -0.55119 -0.52668 -0.51286 Beta occ. eigenvalues -- -0.50598 -0.49028 -0.47134 -0.45095 -0.44681 Beta occ. eigenvalues -- -0.44101 -0.43213 -0.42677 -0.40205 -0.36372 Beta occ. eigenvalues -- -0.35198 Beta virt. eigenvalues -- -0.03557 0.02599 0.03232 0.03878 0.04139 Beta virt. eigenvalues -- 0.05125 0.05320 0.05818 0.06148 0.06329 Beta virt. eigenvalues -- 0.07457 0.07978 0.08412 0.08617 0.09762 Beta virt. eigenvalues -- 0.10910 0.10930 0.11066 0.11821 0.12079 Beta virt. eigenvalues -- 0.12312 0.13170 0.13534 0.13768 0.14032 Beta virt. eigenvalues -- 0.14618 0.14701 0.15075 0.15405 0.15824 Beta virt. eigenvalues -- 0.16366 0.17121 0.17387 0.17677 0.18423 Beta virt. eigenvalues -- 0.18490 0.19567 0.20002 0.20501 0.21185 Beta virt. eigenvalues -- 0.21888 0.22406 0.22857 0.23108 0.23360 Beta virt. eigenvalues -- 0.23986 0.24231 0.24852 0.25728 0.25815 Beta virt. eigenvalues -- 0.26309 0.26816 0.27003 0.27321 0.27901 Beta virt. eigenvalues -- 0.28256 0.28700 0.29037 0.29755 0.30438 Beta virt. eigenvalues -- 0.30739 0.31291 0.31662 0.32068 0.32451 Beta virt. eigenvalues -- 0.33112 0.33422 0.33980 0.34162 0.35203 Beta virt. eigenvalues -- 0.35438 0.36110 0.36229 0.37021 0.37196 Beta virt. eigenvalues -- 0.37823 0.38077 0.38562 0.38804 0.39480 Beta virt. eigenvalues -- 0.39866 0.40036 0.40401 0.40966 0.41373 Beta virt. eigenvalues -- 0.41825 0.42275 0.42654 0.43043 0.43404 Beta virt. eigenvalues -- 0.43736 0.44431 0.44837 0.45068 0.45293 Beta virt. eigenvalues -- 0.45924 0.46853 0.47568 0.48322 0.48361 Beta virt. eigenvalues -- 0.48670 0.49011 0.49727 0.50415 0.50843 Beta virt. eigenvalues -- 0.50994 0.51311 0.52342 0.52807 0.53064 Beta virt. eigenvalues -- 0.53578 0.53940 0.54122 0.54663 0.55038 Beta virt. eigenvalues -- 0.55997 0.56842 0.57180 0.58112 0.58428 Beta virt. eigenvalues -- 0.59106 0.59277 0.59790 0.60039 0.60900 Beta virt. eigenvalues -- 0.61224 0.61655 0.62540 0.62926 0.63164 Beta virt. eigenvalues -- 0.65138 0.65583 0.66503 0.66988 0.67614 Beta virt. eigenvalues -- 0.68419 0.68593 0.69406 0.70213 0.70577 Beta virt. eigenvalues -- 0.71353 0.72130 0.72720 0.73664 0.74461 Beta virt. eigenvalues -- 0.74756 0.75541 0.75656 0.76546 0.76957 Beta virt. eigenvalues -- 0.77220 0.78355 0.79311 0.79722 0.80163 Beta virt. eigenvalues -- 0.80273 0.81552 0.82409 0.82573 0.82984 Beta virt. eigenvalues -- 0.84376 0.84466 0.84938 0.85117 0.85834 Beta virt. eigenvalues -- 0.86685 0.86857 0.87520 0.87843 0.88813 Beta virt. eigenvalues -- 0.89182 0.89677 0.90139 0.90437 0.91020 Beta virt. eigenvalues -- 0.91878 0.92423 0.92917 0.93847 0.94321 Beta virt. eigenvalues -- 0.94549 0.95053 0.95667 0.95973 0.96750 Beta virt. eigenvalues -- 0.97957 0.98275 0.98866 0.99692 1.00509 Beta virt. eigenvalues -- 1.00744 1.01545 1.02051 1.02519 1.03347 Beta virt. eigenvalues -- 1.03829 1.04308 1.04809 1.05562 1.06404 Beta virt. eigenvalues -- 1.06529 1.06852 1.07532 1.08010 1.08798 Beta virt. eigenvalues -- 1.09386 1.09975 1.10535 1.11406 1.12460 Beta virt. eigenvalues -- 1.13067 1.13269 1.13981 1.15151 1.16349 Beta virt. eigenvalues -- 1.16456 1.17079 1.17665 1.18424 1.19437 Beta virt. eigenvalues -- 1.19873 1.20833 1.20893 1.21653 1.21839 Beta virt. eigenvalues -- 1.22588 1.23184 1.24436 1.24867 1.25636 Beta virt. eigenvalues -- 1.26030 1.27334 1.28540 1.28775 1.29544 Beta virt. eigenvalues -- 1.30073 1.31734 1.32422 1.32903 1.33537 Beta virt. eigenvalues -- 1.34339 1.35105 1.35838 1.36875 1.37381 Beta virt. eigenvalues -- 1.38004 1.38662 1.39387 1.40854 1.41326 Beta virt. eigenvalues -- 1.41980 1.43282 1.44054 1.44579 1.44882 Beta virt. eigenvalues -- 1.45765 1.46202 1.47175 1.47973 1.48784 Beta virt. eigenvalues -- 1.49136 1.50640 1.51156 1.52012 1.52636 Beta virt. eigenvalues -- 1.53153 1.54177 1.54450 1.54932 1.55031 Beta virt. eigenvalues -- 1.55668 1.56242 1.57249 1.57582 1.58476 Beta virt. eigenvalues -- 1.59512 1.60248 1.60529 1.61111 1.61696 Beta virt. eigenvalues -- 1.62010 1.62640 1.63178 1.63563 1.64380 Beta virt. eigenvalues -- 1.65376 1.65977 1.66946 1.67432 1.68063 Beta virt. eigenvalues -- 1.68360 1.68946 1.69701 1.70515 1.71466 Beta virt. eigenvalues -- 1.72649 1.73496 1.74386 1.74917 1.75878 Beta virt. eigenvalues -- 1.76314 1.77043 1.78045 1.78313 1.79575 Beta virt. eigenvalues -- 1.79950 1.80286 1.81000 1.83318 1.83476 Beta virt. eigenvalues -- 1.83922 1.84455 1.85974 1.86256 1.87277 Beta virt. eigenvalues -- 1.88997 1.90433 1.90829 1.91157 1.91848 Beta virt. eigenvalues -- 1.92098 1.92360 1.93181 1.93459 1.95400 Beta virt. eigenvalues -- 1.96666 1.97435 1.97503 1.98828 1.99776 Beta virt. eigenvalues -- 2.01124 2.01910 2.02449 2.03478 2.04461 Beta virt. eigenvalues -- 2.05484 2.06288 2.06723 2.08009 2.08251 Beta virt. eigenvalues -- 2.10010 2.10733 2.11426 2.13039 2.13247 Beta virt. eigenvalues -- 2.15503 2.15794 2.16055 2.17428 2.17647 Beta virt. eigenvalues -- 2.18609 2.19473 2.20592 2.21543 2.22568 Beta virt. eigenvalues -- 2.23521 2.25059 2.25450 2.25843 2.26819 Beta virt. eigenvalues -- 2.27774 2.28015 2.29588 2.31328 2.32297 Beta virt. eigenvalues -- 2.33140 2.33627 2.34919 2.35562 2.37991 Beta virt. eigenvalues -- 2.38345 2.38851 2.40734 2.42347 2.44502 Beta virt. eigenvalues -- 2.46414 2.46735 2.47229 2.49725 2.50294 Beta virt. eigenvalues -- 2.52642 2.53377 2.55568 2.56664 2.57405 Beta virt. eigenvalues -- 2.59155 2.61184 2.61811 2.63515 2.65676 Beta virt. eigenvalues -- 2.67243 2.70166 2.71084 2.72429 2.74164 Beta virt. eigenvalues -- 2.75547 2.77247 2.80565 2.82699 2.83285 Beta virt. eigenvalues -- 2.88231 2.89618 2.92019 2.94135 2.95470 Beta virt. eigenvalues -- 2.97048 2.97791 3.00155 3.01410 3.03689 Beta virt. eigenvalues -- 3.04943 3.05677 3.08820 3.09787 3.13984 Beta virt. eigenvalues -- 3.16727 3.21583 3.24006 3.26388 3.28324 Beta virt. eigenvalues -- 3.28893 3.29621 3.31114 3.33082 3.33508 Beta virt. eigenvalues -- 3.34678 3.36554 3.38392 3.40324 3.41033 Beta virt. eigenvalues -- 3.42084 3.43517 3.45464 3.45757 3.46858 Beta virt. eigenvalues -- 3.48386 3.49377 3.50251 3.50608 3.51565 Beta virt. eigenvalues -- 3.53061 3.53736 3.54945 3.55633 3.57864 Beta virt. eigenvalues -- 3.57932 3.59196 3.59744 3.61110 3.61674 Beta virt. eigenvalues -- 3.63033 3.64782 3.65590 3.66368 3.68084 Beta virt. eigenvalues -- 3.69112 3.70323 3.70500 3.71305 3.71525 Beta virt. eigenvalues -- 3.73382 3.75392 3.75637 3.77402 3.78674 Beta virt. eigenvalues -- 3.79015 3.79974 3.81023 3.82220 3.83869 Beta virt. eigenvalues -- 3.84310 3.84899 3.86434 3.87386 3.87923 Beta virt. eigenvalues -- 3.90259 3.90732 3.91857 3.93132 3.93707 Beta virt. eigenvalues -- 3.94752 3.96671 3.97038 3.98491 4.00818 Beta virt. eigenvalues -- 4.01795 4.03119 4.03758 4.04722 4.06294 Beta virt. eigenvalues -- 4.06596 4.06719 4.08068 4.09303 4.11466 Beta virt. eigenvalues -- 4.11846 4.13160 4.14459 4.14720 4.16754 Beta virt. eigenvalues -- 4.17658 4.18619 4.20839 4.22391 4.23502 Beta virt. eigenvalues -- 4.24682 4.24775 4.26153 4.28680 4.29274 Beta virt. eigenvalues -- 4.30236 4.33386 4.35432 4.36208 4.37983 Beta virt. eigenvalues -- 4.39163 4.40115 4.42469 4.44012 4.45111 Beta virt. eigenvalues -- 4.45688 4.47648 4.48149 4.49252 4.52057 Beta virt. eigenvalues -- 4.53429 4.54948 4.55834 4.56891 4.57417 Beta virt. eigenvalues -- 4.59775 4.60466 4.62666 4.62952 4.64277 Beta virt. eigenvalues -- 4.65492 4.66435 4.67238 4.68149 4.68774 Beta virt. eigenvalues -- 4.71064 4.72041 4.72181 4.75561 4.76499 Beta virt. eigenvalues -- 4.79608 4.80221 4.80935 4.82472 4.84720 Beta virt. eigenvalues -- 4.85279 4.87614 4.87784 4.89888 4.90634 Beta virt. eigenvalues -- 4.94871 4.97015 4.98894 4.99517 5.00486 Beta virt. eigenvalues -- 5.02040 5.03542 5.04140 5.05943 5.06821 Beta virt. eigenvalues -- 5.09930 5.11257 5.12425 5.13351 5.13925 Beta virt. eigenvalues -- 5.15438 5.16126 5.17600 5.18654 5.19415 Beta virt. eigenvalues -- 5.19858 5.23494 5.24385 5.25999 5.27071 Beta virt. eigenvalues -- 5.28353 5.30074 5.31095 5.32293 5.34471 Beta virt. eigenvalues -- 5.35758 5.38366 5.39132 5.40285 5.41981 Beta virt. eigenvalues -- 5.44078 5.44293 5.46396 5.46620 5.49171 Beta virt. eigenvalues -- 5.50607 5.52670 5.56506 5.58957 5.60816 Beta virt. eigenvalues -- 5.62519 5.63774 5.67294 5.70271 5.71792 Beta virt. eigenvalues -- 5.77798 5.79757 5.81110 5.84418 5.86573 Beta virt. eigenvalues -- 5.87563 5.90293 5.91462 5.94299 5.94794 Beta virt. eigenvalues -- 5.97369 5.97612 5.98412 6.04693 6.05537 Beta virt. eigenvalues -- 6.08020 6.11573 6.15105 6.17657 6.23675 Beta virt. eigenvalues -- 6.25787 6.29027 6.33415 6.37481 6.43312 Beta virt. eigenvalues -- 6.49377 6.51431 6.53890 6.56699 6.59362 Beta virt. eigenvalues -- 6.61245 6.62900 6.65196 6.65823 6.67576 Beta virt. eigenvalues -- 6.68476 6.70677 6.73278 6.77423 6.78904 Beta virt. eigenvalues -- 6.81301 6.82445 6.87250 6.94606 6.98351 Beta virt. eigenvalues -- 7.03290 7.04567 7.12314 7.14260 7.14873 Beta virt. eigenvalues -- 7.19267 7.23806 7.25873 7.31600 7.34067 Beta virt. eigenvalues -- 7.44346 7.54317 7.65424 7.74931 7.88909 Beta virt. eigenvalues -- 7.94275 8.23115 8.28781 13.07852 14.60363 Beta virt. eigenvalues -- 16.28051 17.15665 17.32189 17.57389 17.70378 Beta virt. eigenvalues -- 18.25322 19.35279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.409312 0.443734 -0.024005 0.000532 -0.053004 -0.038431 2 C 0.443734 6.468390 0.320189 0.485892 -0.156514 -0.077278 3 H -0.024005 0.320189 0.372972 -0.008737 0.022816 0.000553 4 H 0.000532 0.485892 -0.008737 0.402136 -0.102797 0.011838 5 C -0.053004 -0.156514 0.022816 -0.102797 5.892096 -0.368366 6 C -0.038431 -0.077278 0.000553 0.011838 -0.368366 6.091446 7 H -0.026293 -0.043096 0.011809 -0.004521 -0.187614 0.408916 8 H 0.004727 0.019145 -0.000075 0.003056 -0.048780 0.407720 9 C -0.003704 -0.026258 0.019065 -0.001500 0.135099 -0.009253 10 H 0.001307 0.009945 0.002756 0.000351 -0.052757 0.009717 11 H 0.000708 0.001123 -0.031877 0.007053 0.069143 -0.027105 12 C -0.001895 -0.006932 0.001602 -0.000366 -0.092384 0.042273 13 H 0.000179 0.000064 0.000368 -0.000077 0.003836 -0.030651 14 H -0.000244 -0.000498 0.000069 -0.000080 0.001729 0.004949 15 C 0.002415 -0.013854 -0.024262 -0.028915 -0.171153 -0.076306 16 H -0.001909 -0.031104 -0.002106 0.001474 0.007639 0.007228 17 H 0.000232 0.005351 -0.000109 -0.003899 -0.042307 -0.057543 18 H -0.001680 -0.023917 0.002161 -0.014301 -0.120782 0.017391 19 O 0.018422 0.036190 0.000487 0.010472 -0.586129 0.079155 20 H 0.009333 0.002799 -0.005311 0.000413 0.026009 -0.021711 21 O 0.000293 0.000874 -0.000034 -0.000019 0.010694 0.004880 22 O -0.000161 -0.002467 -0.000313 -0.000038 0.006461 0.006640 7 8 9 10 11 12 1 H -0.026293 0.004727 -0.003704 0.001307 0.000708 -0.001895 2 C -0.043096 0.019145 -0.026258 0.009945 0.001123 -0.006932 3 H 0.011809 -0.000075 0.019065 0.002756 -0.031877 0.001602 4 H -0.004521 0.003056 -0.001500 0.000351 0.007053 -0.000366 5 C -0.187614 -0.048780 0.135099 -0.052757 0.069143 -0.092384 6 C 0.408916 0.407720 -0.009253 0.009717 -0.027105 0.042273 7 H 0.609884 -0.036342 -0.022811 0.013416 -0.072434 0.031070 8 H -0.036342 0.468913 -0.020158 -0.011753 0.018090 -0.012527 9 C -0.022811 -0.020158 5.840070 0.374510 0.423082 -0.235000 10 H 0.013416 -0.011753 0.374510 0.471109 -0.072001 0.024825 11 H -0.072434 0.018090 0.423082 -0.072001 0.656417 -0.138689 12 C 0.031070 -0.012527 -0.235000 0.024825 -0.138689 6.046941 13 H -0.015982 -0.010197 -0.031324 0.003060 -0.009034 0.368574 14 H 0.010657 0.003800 -0.030833 -0.016352 -0.014146 0.363376 15 C 0.037744 -0.054551 -0.030152 0.010141 -0.020692 0.002707 16 H 0.003354 0.003250 0.001435 -0.010538 -0.003193 0.006423 17 H 0.003717 -0.021702 -0.001216 -0.000046 -0.000256 -0.000472 18 H 0.005144 -0.005625 0.000255 0.003364 -0.004580 0.001028 19 O 0.035711 -0.011423 0.015699 0.002142 -0.000110 0.000461 20 H -0.011561 -0.002076 -0.004176 0.000476 0.000846 0.000815 21 O -0.018888 -0.028287 0.019619 0.000547 0.003267 -0.058434 22 O -0.004528 0.006787 -0.010173 -0.019720 0.022167 -0.066075 13 14 15 16 17 18 1 H 0.000179 -0.000244 0.002415 -0.001909 0.000232 -0.001680 2 C 0.000064 -0.000498 -0.013854 -0.031104 0.005351 -0.023917 3 H 0.000368 0.000069 -0.024262 -0.002106 -0.000109 0.002161 4 H -0.000077 -0.000080 -0.028915 0.001474 -0.003899 -0.014301 5 C 0.003836 0.001729 -0.171153 0.007639 -0.042307 -0.120782 6 C -0.030651 0.004949 -0.076306 0.007228 -0.057543 0.017391 7 H -0.015982 0.010657 0.037744 0.003354 0.003717 0.005144 8 H -0.010197 0.003800 -0.054551 0.003250 -0.021702 -0.005625 9 C -0.031324 -0.030833 -0.030152 0.001435 -0.001216 0.000255 10 H 0.003060 -0.016352 0.010141 -0.010538 -0.000046 0.003364 11 H -0.009034 -0.014146 -0.020692 -0.003193 -0.000256 -0.004580 12 C 0.368574 0.363376 0.002707 0.006423 -0.000472 0.001028 13 H 0.454616 -0.060412 0.001482 0.000849 0.000109 0.000160 14 H -0.060412 0.456520 0.001418 0.000712 0.000333 0.000035 15 C 0.001482 0.001418 6.471501 0.332363 0.464757 0.463055 16 H 0.000849 0.000712 0.332363 0.354281 -0.017371 -0.004770 17 H 0.000109 0.000333 0.464757 -0.017371 0.419146 -0.006698 18 H 0.000160 0.000035 0.463055 -0.004770 -0.006698 0.410975 19 O -0.001092 0.000232 0.042683 0.003760 0.019040 0.007322 20 H 0.000151 -0.000033 0.004676 -0.004663 0.009537 0.001408 21 O 0.082704 -0.068818 -0.004527 -0.001805 -0.001179 0.000050 22 O 0.000142 0.017891 -0.001409 0.000140 -0.000107 -0.000664 19 20 21 22 1 H 0.018422 0.009333 0.000293 -0.000161 2 C 0.036190 0.002799 0.000874 -0.002467 3 H 0.000487 -0.005311 -0.000034 -0.000313 4 H 0.010472 0.000413 -0.000019 -0.000038 5 C -0.586129 0.026009 0.010694 0.006461 6 C 0.079155 -0.021711 0.004880 0.006640 7 H 0.035711 -0.011561 -0.018888 -0.004528 8 H -0.011423 -0.002076 -0.028287 0.006787 9 C 0.015699 -0.004176 0.019619 -0.010173 10 H 0.002142 0.000476 0.000547 -0.019720 11 H -0.000110 0.000846 0.003267 0.022167 12 C 0.000461 0.000815 -0.058434 -0.066075 13 H -0.001092 0.000151 0.082704 0.000142 14 H 0.000232 -0.000033 -0.068818 0.017891 15 C 0.042683 0.004676 -0.004527 -0.001409 16 H 0.003760 -0.004663 -0.001805 0.000140 17 H 0.019040 0.009537 -0.001179 -0.000107 18 H 0.007322 0.001408 0.000050 -0.000664 19 O 9.018341 0.167187 -0.000262 -0.000297 20 H 0.167187 0.683551 0.000042 0.000128 21 O -0.000262 0.000042 8.494063 -0.242514 22 O -0.000297 0.000128 -0.242514 8.621116 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.009700 -0.001214 0.000214 -0.005356 -0.005280 0.000481 2 C -0.001214 0.000811 -0.001032 -0.000476 0.003244 0.000842 3 H 0.000214 -0.001032 0.001268 -0.000557 0.000222 0.000678 4 H -0.005356 -0.000476 -0.000557 0.006432 0.002372 -0.001651 5 C -0.005280 0.003244 0.000222 0.002372 0.009273 -0.012635 6 C 0.000481 0.000842 0.000678 -0.001651 -0.012635 0.001230 7 H 0.002774 0.000203 0.000015 -0.000840 -0.001667 0.008117 8 H -0.000197 0.000242 0.000104 0.000078 0.001369 0.000683 9 C 0.003608 -0.000023 0.001232 -0.000754 -0.002293 -0.002916 10 H 0.001482 0.001182 0.000129 -0.000370 -0.007235 0.006767 11 H -0.006326 -0.001784 -0.002278 0.001767 0.007313 -0.010167 12 C -0.000436 -0.000207 0.000161 0.000147 0.001881 0.002252 13 H -0.000054 0.000050 0.000033 0.000034 0.000216 0.000357 14 H -0.000092 -0.000156 0.000057 0.000002 0.000359 -0.000493 15 C 0.001213 -0.000653 -0.000308 0.000353 -0.003738 0.008060 16 H -0.000713 0.000001 0.000030 0.001380 0.008375 -0.001726 17 H -0.000448 0.000289 -0.000015 0.000615 0.012385 -0.005077 18 H 0.001929 -0.001175 0.000043 -0.003879 -0.014585 0.007310 19 O -0.000318 -0.000238 -0.000033 0.000017 0.001755 -0.000167 20 H -0.000756 -0.000056 0.000083 0.000630 0.001025 -0.001355 21 O 0.000151 0.000837 -0.000049 0.000028 -0.004206 -0.003027 22 O -0.000025 -0.000154 0.000071 -0.000025 0.000781 0.002905 7 8 9 10 11 12 1 H 0.002774 -0.000197 0.003608 0.001482 -0.006326 -0.000436 2 C 0.000203 0.000242 -0.000023 0.001182 -0.001784 -0.000207 3 H 0.000015 0.000104 0.001232 0.000129 -0.002278 0.000161 4 H -0.000840 0.000078 -0.000754 -0.000370 0.001767 0.000147 5 C -0.001667 0.001369 -0.002293 -0.007235 0.007313 0.001881 6 C 0.008117 0.000683 -0.002916 0.006767 -0.010167 0.002252 7 H -0.001665 -0.002302 0.000238 0.003484 -0.005186 0.000587 8 H -0.002302 -0.001586 0.001324 -0.001706 0.001346 0.002289 9 C 0.000238 0.001324 0.056209 -0.002365 -0.024495 -0.009876 10 H 0.003484 -0.001706 -0.002365 0.036185 -0.043200 0.000438 11 H -0.005186 0.001346 -0.024495 -0.043200 0.088276 -0.009655 12 C 0.000587 0.002289 -0.009876 0.000438 -0.009655 -0.030660 13 H -0.001792 0.001934 -0.000400 -0.000081 -0.000917 0.008937 14 H -0.000710 -0.000340 -0.000013 0.002335 -0.000907 0.012613 15 C -0.002304 0.000149 -0.000193 0.001689 0.001753 -0.001558 16 H -0.000693 0.000309 0.000455 -0.000273 0.001285 0.000262 17 H -0.001110 0.000434 -0.000258 -0.002080 0.001472 0.000667 18 H 0.000850 -0.000154 0.000050 0.001876 -0.001689 -0.000562 19 O -0.000726 -0.000006 -0.000025 -0.000147 0.000594 -0.000186 20 H -0.000039 0.000030 0.000057 -0.000186 0.000130 0.000060 21 O 0.003028 -0.001981 0.003170 0.010513 -0.006582 -0.004049 22 O -0.000177 0.000927 0.003250 -0.013175 0.003963 0.008353 13 14 15 16 17 18 1 H -0.000054 -0.000092 0.001213 -0.000713 -0.000448 0.001929 2 C 0.000050 -0.000156 -0.000653 0.000001 0.000289 -0.001175 3 H 0.000033 0.000057 -0.000308 0.000030 -0.000015 0.000043 4 H 0.000034 0.000002 0.000353 0.001380 0.000615 -0.003879 5 C 0.000216 0.000359 -0.003738 0.008375 0.012385 -0.014585 6 C 0.000357 -0.000493 0.008060 -0.001726 -0.005077 0.007310 7 H -0.001792 -0.000710 -0.002304 -0.000693 -0.001110 0.000850 8 H 0.001934 -0.000340 0.000149 0.000309 0.000434 -0.000154 9 C -0.000400 -0.000013 -0.000193 0.000455 -0.000258 0.000050 10 H -0.000081 0.002335 0.001689 -0.000273 -0.002080 0.001876 11 H -0.000917 -0.000907 0.001753 0.001285 0.001472 -0.001689 12 C 0.008937 0.012613 -0.001558 0.000262 0.000667 -0.000562 13 H -0.001780 -0.000290 -0.000715 -0.000091 0.000025 -0.000100 14 H -0.000290 -0.004719 -0.000595 -0.000087 0.000011 -0.000076 15 C -0.000715 -0.000595 0.008204 -0.005278 -0.007773 0.000635 16 H -0.000091 -0.000087 -0.005278 0.003540 0.004213 -0.011106 17 H 0.000025 0.000011 -0.007773 0.004213 0.009394 -0.013920 18 H -0.000100 -0.000076 0.000635 -0.011106 -0.013920 0.036348 19 O -0.000101 -0.000012 -0.000230 -0.000207 -0.000196 0.000235 20 H 0.000040 0.000021 0.000303 0.000533 0.000896 -0.002002 21 O -0.003072 -0.005582 0.001268 0.000260 -0.000394 0.000415 22 O 0.001565 -0.003181 0.001577 -0.000051 0.000783 -0.000364 19 20 21 22 1 H -0.000318 -0.000756 0.000151 -0.000025 2 C -0.000238 -0.000056 0.000837 -0.000154 3 H -0.000033 0.000083 -0.000049 0.000071 4 H 0.000017 0.000630 0.000028 -0.000025 5 C 0.001755 0.001025 -0.004206 0.000781 6 C -0.000167 -0.001355 -0.003027 0.002905 7 H -0.000726 -0.000039 0.003028 -0.000177 8 H -0.000006 0.000030 -0.001981 0.000927 9 C -0.000025 0.000057 0.003170 0.003250 10 H -0.000147 -0.000186 0.010513 -0.013175 11 H 0.000594 0.000130 -0.006582 0.003963 12 C -0.000186 0.000060 -0.004049 0.008353 13 H -0.000101 0.000040 -0.003072 0.001565 14 H -0.000012 0.000021 -0.005582 -0.003181 15 C -0.000230 0.000303 0.001268 0.001577 16 H -0.000207 0.000533 0.000260 -0.000051 17 H -0.000196 0.000896 -0.000394 0.000783 18 H 0.000235 -0.002002 0.000415 -0.000364 19 O -0.000212 0.000052 0.000068 0.000095 20 H 0.000052 0.000583 -0.000132 0.000038 21 O 0.000068 -0.000132 0.442761 -0.150426 22 O 0.000095 0.000038 -0.150426 0.855357 Mulliken charges and spin densities: 1 2 1 H 0.260131 0.000338 2 C -1.411778 0.000534 3 H 0.341982 0.000067 4 H 0.242034 -0.000054 5 C 1.807063 -0.001070 6 C -0.386060 0.000466 7 H 0.272647 0.000086 8 H 0.328008 0.002948 9 C -0.402275 0.025982 10 H 0.255501 -0.004739 11 H 0.192220 -0.005285 12 C -0.277320 -0.018544 13 H 0.242473 0.003799 14 H 0.329697 -0.001857 15 C -1.409120 0.001859 16 H 0.354550 0.000419 17 H 0.230683 -0.000086 18 H 0.270667 0.000080 19 O -0.857990 0.000013 20 H 0.142158 -0.000043 21 O -0.192265 0.282999 22 O -0.333007 0.712087 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.567630 0.000885 5 C 1.807063 -0.001070 6 C 0.214595 0.003500 9 C 0.045446 0.015958 12 C 0.294850 -0.016602 15 C -0.553220 0.002272 19 O -0.715832 -0.000030 21 O -0.192265 0.282999 22 O -0.333007 0.712087 Electronic spatial extent (au): = 1710.4958 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1123 Y= -2.1735 Z= -1.6363 Tot= 3.4443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0281 YY= -55.0854 ZZ= -59.3473 XY= -7.8930 XZ= 2.4633 YZ= -0.3548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5411 YY= 2.4015 ZZ= -1.8604 XY= -7.8930 XZ= 2.4633 YZ= -0.3548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8181 YYY= 1.2067 ZZZ= -0.1476 XYY= 3.3451 XXY= -9.6067 XXZ= -0.9078 XZZ= 10.3106 YZZ= -0.6114 YYZ= 3.2368 XYZ= 0.0249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1495.5419 YYYY= -347.7506 ZZZZ= -261.9474 XXXY= -82.0146 XXXZ= -24.0442 YYYX= -1.3005 YYYZ= -0.1959 ZZZX= 0.5518 ZZZY= -1.0652 XXYY= -318.4250 XXZZ= -314.7851 YYZZ= -98.5905 XXYZ= 6.3949 YYXZ= -4.1848 ZZXY= -0.1487 N-N= 4.834036984817D+02 E-N=-2.046758520219D+03 KE= 4.590184988709D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00613 -0.00219 -0.00204 2 C(13) 0.00009 0.10674 0.03809 0.03561 3 H(1) 0.00001 0.04124 0.01471 0.01376 4 H(1) 0.00001 0.05520 0.01970 0.01841 5 C(13) 0.00011 0.12809 0.04570 0.04272 6 C(13) -0.00010 -0.11721 -0.04182 -0.03910 7 H(1) 0.00008 0.36307 0.12955 0.12111 8 H(1) 0.00003 0.14979 0.05345 0.04997 9 C(13) 0.00527 5.92318 2.11354 1.97576 10 H(1) -0.00019 -0.86891 -0.31005 -0.28984 11 H(1) -0.00037 -1.63853 -0.58467 -0.54656 12 C(13) -0.01051 -11.81757 -4.21680 -3.94192 13 H(1) 0.00017 0.77331 0.27594 0.25795 14 H(1) 0.00320 14.30025 5.10269 4.77005 15 C(13) 0.00000 -0.00396 -0.00141 -0.00132 16 H(1) 0.00000 0.00153 0.00055 0.00051 17 H(1) 0.00000 0.01800 0.00642 0.00600 18 H(1) 0.00000 -0.00437 -0.00156 -0.00146 19 O(17) -0.00003 0.01692 0.00604 0.00564 20 H(1) 0.00000 0.00303 0.00108 0.00101 21 O(17) 0.04057 -24.59438 -8.77589 -8.20380 22 O(17) 0.03844 -23.30059 -8.31423 -7.77224 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000969 -0.000280 -0.000689 2 Atom 0.001444 -0.000640 -0.000804 3 Atom 0.001196 -0.000555 -0.000641 4 Atom 0.000913 -0.000432 -0.000481 5 Atom 0.002722 -0.001334 -0.001387 6 Atom 0.005903 -0.002265 -0.003638 7 Atom 0.002654 -0.001116 -0.001539 8 Atom 0.008321 -0.004920 -0.003401 9 Atom 0.013468 -0.009105 -0.004363 10 Atom 0.006644 -0.004500 -0.002145 11 Atom 0.000811 0.001438 -0.002249 12 Atom -0.003663 0.010192 -0.006529 13 Atom -0.004329 0.011898 -0.007569 14 Atom -0.009897 0.014637 -0.004741 15 Atom 0.002435 -0.001272 -0.001163 16 Atom 0.002454 -0.001507 -0.000947 17 Atom 0.002718 -0.001091 -0.001627 18 Atom 0.001336 -0.000672 -0.000664 19 Atom 0.001611 -0.000895 -0.000716 20 Atom 0.001084 -0.000567 -0.000517 21 Atom 1.097972 -0.265470 -0.832502 22 Atom 2.108893 -0.591081 -1.517811 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000838 0.000013 -0.000009 2 Atom 0.000737 0.000218 0.000071 3 Atom 0.000885 0.000701 0.000297 4 Atom 0.000332 0.000203 0.000039 5 Atom 0.000484 -0.000058 -0.000008 6 Atom 0.002924 -0.000933 -0.000236 7 Atom 0.002554 -0.001758 -0.000928 8 Atom -0.000133 -0.004362 -0.000105 9 Atom -0.000395 0.018060 -0.003550 10 Atom 0.006482 0.007708 0.001620 11 Atom 0.003989 0.002451 0.002175 12 Atom 0.011912 0.004123 0.002700 13 Atom 0.007100 -0.002122 -0.004177 14 Atom 0.003722 0.001275 0.008486 15 Atom -0.000524 0.000618 -0.000087 16 Atom -0.000416 0.001662 -0.000236 17 Atom -0.001453 0.000176 -0.000117 18 Atom -0.000331 0.000371 -0.000072 19 Atom 0.000153 -0.000657 -0.000058 20 Atom 0.000002 -0.000283 -0.000009 21 Atom -0.968692 -0.019619 0.050322 22 Atom -1.842944 -0.019753 0.029237 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.379 -0.135 -0.126 -0.3757 0.7440 0.5526 1 H(1) Bbb -0.0007 -0.362 -0.129 -0.121 0.2450 -0.4953 0.8335 Bcc 0.0014 0.741 0.265 0.247 0.8938 0.4485 0.0038 Baa -0.0009 -0.117 -0.042 -0.039 -0.2994 0.9533 -0.0394 2 C(13) Bbb -0.0008 -0.111 -0.040 -0.037 -0.0990 0.0101 0.9950 Bcc 0.0017 0.228 0.081 0.076 0.9490 0.3018 0.0913 Baa -0.0009 -0.493 -0.176 -0.165 -0.3618 0.9289 -0.0788 3 H(1) Bbb -0.0009 -0.468 -0.167 -0.156 -0.3054 -0.0382 0.9515 Bcc 0.0018 0.962 0.343 0.321 0.8808 0.3683 0.2975 Baa -0.0005 -0.276 -0.099 -0.092 -0.2552 0.6741 0.6932 4 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 0.0636 -0.7036 0.7077 Bcc 0.0010 0.544 0.194 0.181 0.9648 0.2247 0.1367 Baa -0.0014 -0.187 -0.067 -0.062 -0.1018 0.9131 0.3948 5 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 0.0589 -0.3906 0.9187 Bcc 0.0028 0.373 0.133 0.124 0.9931 0.1168 -0.0140 Baa -0.0037 -0.501 -0.179 -0.167 0.1203 -0.0807 0.9895 6 C(13) Bbb -0.0032 -0.429 -0.153 -0.143 -0.2934 0.9493 0.1131 Bcc 0.0069 0.930 0.332 0.310 0.9484 0.3039 -0.0905 Baa -0.0024 -1.286 -0.459 -0.429 -0.4057 0.9028 0.1430 7 H(1) Bbb -0.0022 -1.162 -0.415 -0.388 0.3401 0.0038 0.9404 Bcc 0.0046 2.448 0.874 0.817 0.8484 0.4301 -0.3085 Baa -0.0050 -2.683 -0.957 -0.895 0.1968 0.7918 0.5782 8 H(1) Bbb -0.0047 -2.528 -0.902 -0.843 0.2453 -0.6107 0.7529 Bcc 0.0098 5.211 1.859 1.738 0.9493 -0.0063 -0.3144 Baa -0.0166 -2.234 -0.797 -0.745 -0.4777 0.3535 0.8043 9 C(13) Bbb -0.0082 -1.099 -0.392 -0.367 0.2401 0.9331 -0.2676 Bcc 0.0248 3.333 1.189 1.112 0.8451 -0.0653 0.5306 Baa -0.0085 -4.519 -1.612 -1.507 -0.5417 0.6871 0.4843 10 H(1) Bbb -0.0050 -2.653 -0.947 -0.885 -0.1413 -0.6424 0.7532 Bcc 0.0134 7.172 2.559 2.392 0.8286 0.3396 0.4451 Baa -0.0036 -1.926 -0.687 -0.642 -0.5002 0.0223 0.8656 11 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 -0.5791 0.7346 -0.3536 Bcc 0.0064 3.394 1.211 1.132 0.6438 0.6781 0.3545 Baa -0.0116 -1.561 -0.557 -0.521 0.8069 -0.3849 -0.4480 12 C(13) Bbb -0.0062 -0.833 -0.297 -0.278 0.3101 -0.3695 0.8760 Bcc 0.0178 2.394 0.854 0.799 0.5027 0.8458 0.1787 Baa -0.0087 -4.622 -1.649 -1.542 0.3385 0.0737 0.9381 13 H(1) Bbb -0.0068 -3.651 -1.303 -1.218 0.8739 -0.3944 -0.2843 Bcc 0.0155 8.273 2.952 2.760 0.3490 0.9160 -0.1979 Baa -0.0104 -5.575 -1.989 -1.860 0.9894 -0.1449 -0.0057 14 H(1) Bbb -0.0079 -4.229 -1.509 -1.411 -0.0452 -0.3451 0.9375 Bcc 0.0184 9.804 3.498 3.270 0.1378 0.9273 0.3480 Baa -0.0013 -0.180 -0.064 -0.060 0.1340 0.9908 0.0202 15 C(13) Bbb -0.0013 -0.170 -0.061 -0.057 -0.1645 0.0021 0.9864 Bcc 0.0026 0.350 0.125 0.117 0.9772 -0.1355 0.1633 Baa -0.0017 -0.886 -0.316 -0.295 -0.2799 0.5016 0.8186 16 H(1) Bbb -0.0015 -0.811 -0.289 -0.270 0.2713 0.8592 -0.4337 Bcc 0.0032 1.696 0.605 0.566 0.9209 -0.1007 0.3766 Baa -0.0017 -0.891 -0.318 -0.297 0.1344 0.5088 0.8503 17 H(1) Bbb -0.0015 -0.826 -0.295 -0.276 0.2937 0.7991 -0.5246 Bcc 0.0032 1.717 0.613 0.573 0.9464 -0.3203 0.0420 Baa -0.0007 -0.395 -0.141 -0.132 -0.0402 0.6235 0.7808 18 H(1) Bbb -0.0007 -0.382 -0.136 -0.128 0.2320 0.7659 -0.5996 Bcc 0.0015 0.777 0.277 0.259 0.9719 -0.1571 0.1754 Baa -0.0009 0.066 0.024 0.022 0.0858 0.8457 0.5268 19 O(17) Bbb -0.0009 0.064 0.023 0.021 0.2465 -0.5303 0.8112 Bcc 0.0018 -0.130 -0.046 -0.043 0.9653 0.0603 -0.2539 Baa -0.0006 -0.307 -0.109 -0.102 0.1119 0.7426 0.6603 20 H(1) Bbb -0.0006 -0.297 -0.106 -0.099 0.1271 -0.6698 0.7316 Bcc 0.0011 0.604 0.216 0.201 0.9856 0.0021 -0.1693 Baa -0.8489 61.427 21.919 20.490 -0.1727 -0.3656 0.9146 21 O(17) Bbb -0.7525 54.453 19.430 18.164 0.4276 0.8087 0.4040 Bcc 1.6015 -115.880 -41.349 -38.653 0.8873 -0.4609 -0.0167 Baa -1.5394 111.387 39.746 37.155 0.3488 0.6972 -0.6263 22 O(17) Bbb -1.5042 108.846 38.839 36.307 0.2880 0.5562 0.7796 Bcc 3.0436 -220.233 -78.585 -73.462 0.8919 -0.4523 -0.0068 --------------------------------------------------------------------------------- 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 0.000518967 0.002787615 -0.001444439 2 6 0.000798051 0.001120086 0.000605152 3 1 -0.000774629 0.001146599 0.002750367 4 1 0.003100440 -0.000094387 0.000947420 5 6 -0.001942314 0.000791456 0.003498274 6 6 -0.000445083 -0.000166161 -0.001299646 7 1 0.000311415 0.002023102 -0.002374633 8 1 -0.000986858 -0.002111386 -0.001801370 9 6 0.000204244 -0.000157856 0.000757183 10 1 -0.000610151 -0.001731231 0.002430350 11 1 0.000667327 0.002716847 0.001743198 12 6 0.001203173 0.006251422 0.001707279 13 1 -0.000414060 0.001899767 -0.002499828 14 1 -0.002296458 0.001015162 0.001919370 15 6 0.000195244 -0.001403319 0.000783456 16 1 -0.001337861 -0.000222516 0.002763364 17 1 -0.001014782 -0.002751771 -0.001179586 18 1 0.002680785 -0.001369792 0.001115771 19 8 -0.003274190 0.000803563 -0.008756373 20 1 0.008273993 -0.002635674 0.000973889 21 8 0.002163950 0.005729859 -0.016647013 22 8 -0.007021202 -0.013641385 0.014007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.016647013 RMS 0.004076382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020724929 RMS 0.003143178 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00282 0.00288 0.00313 0.00452 Eigenvalues --- 0.00825 0.01110 0.03163 0.03510 0.03964 Eigenvalues --- 0.04693 0.04790 0.04910 0.05360 0.05386 Eigenvalues --- 0.05408 0.05572 0.05579 0.06004 0.06728 Eigenvalues --- 0.08448 0.08849 0.11768 0.12252 0.12573 Eigenvalues --- 0.13832 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16816 Eigenvalues --- 0.21921 0.21980 0.22072 0.25000 0.28371 Eigenvalues --- 0.28823 0.28863 0.29034 0.30011 0.33949 Eigenvalues --- 0.33968 0.34014 0.34045 0.34147 0.34175 Eigenvalues --- 0.34234 0.34264 0.34270 0.34318 0.34334 Eigenvalues --- 0.34469 0.36281 0.39047 0.53996 0.61013 RFO step: Lambda=-2.77409435D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03311635 RMS(Int)= 0.00019197 Iteration 2 RMS(Cart)= 0.00024591 RMS(Int)= 0.00001249 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06876 -0.00312 0.00000 -0.00902 -0.00902 2.05974 R2 2.06937 -0.00297 0.00000 -0.00862 -0.00862 2.06075 R3 2.07254 -0.00317 0.00000 -0.00923 -0.00923 2.06331 R4 2.90374 -0.00674 0.00000 -0.02317 -0.02317 2.88057 R5 2.91334 -0.00772 0.00000 -0.02694 -0.02694 2.88640 R6 2.90289 -0.00671 0.00000 -0.02301 -0.02301 2.87988 R7 2.72869 -0.00942 0.00000 -0.02396 -0.02396 2.70473 R8 2.07417 -0.00311 0.00000 -0.00909 -0.00909 2.06508 R9 2.07036 -0.00292 0.00000 -0.00847 -0.00847 2.06189 R10 2.89932 -0.00698 0.00000 -0.02380 -0.02380 2.87552 R11 2.07083 -0.00299 0.00000 -0.00869 -0.00869 2.06214 R12 2.07384 -0.00327 0.00000 -0.00955 -0.00955 2.06429 R13 2.87942 -0.00659 0.00000 -0.02176 -0.02176 2.85767 R14 2.06797 -0.00313 0.00000 -0.00904 -0.00904 2.05894 R15 2.06545 -0.00313 0.00000 -0.00900 -0.00900 2.05645 R16 2.76945 -0.00957 0.00000 -0.02618 -0.02618 2.74327 R17 2.06887 -0.00300 0.00000 -0.00868 -0.00868 2.06019 R18 2.06770 -0.00310 0.00000 -0.00896 -0.00896 2.05874 R19 2.07307 -0.00314 0.00000 -0.00915 -0.00915 2.06392 R20 1.82735 -0.00867 0.00000 -0.01598 -0.01598 1.81137 R21 2.50147 -0.02072 0.00000 -0.03381 -0.03381 2.46766 A1 1.89810 0.00064 0.00000 0.00285 0.00284 1.90094 A2 1.88509 0.00074 0.00000 0.00569 0.00569 1.89078 A3 1.92823 -0.00053 0.00000 -0.00325 -0.00326 1.92498 A4 1.87145 0.00079 0.00000 0.00479 0.00478 1.87622 A5 1.95335 -0.00087 0.00000 -0.00596 -0.00597 1.94737 A6 1.92544 -0.00065 0.00000 -0.00342 -0.00342 1.92201 A7 1.95823 -0.00042 0.00000 -0.00588 -0.00592 1.95230 A8 1.93690 0.00015 0.00000 -0.00273 -0.00278 1.93413 A9 1.90358 0.00012 0.00000 0.00457 0.00458 1.90816 A10 1.95438 -0.00033 0.00000 -0.00547 -0.00551 1.94887 A11 1.79851 0.00051 0.00000 0.00714 0.00716 1.80567 A12 1.90633 0.00001 0.00000 0.00368 0.00370 1.91003 A13 1.87116 0.00103 0.00000 0.00459 0.00458 1.87574 A14 1.87583 0.00090 0.00000 0.00221 0.00218 1.87800 A15 2.02521 -0.00305 0.00000 -0.01573 -0.01575 2.00946 A16 1.85836 -0.00023 0.00000 0.00637 0.00635 1.86471 A17 1.91038 0.00075 0.00000 0.00269 0.00269 1.91307 A18 1.91539 0.00079 0.00000 0.00168 0.00165 1.91703 A19 1.94733 0.00007 0.00000 -0.00320 -0.00320 1.94413 A20 1.93168 0.00022 0.00000 0.00030 0.00032 1.93199 A21 1.97451 -0.00153 0.00000 -0.00800 -0.00801 1.96651 A22 1.86331 -0.00006 0.00000 0.00395 0.00394 1.86725 A23 1.87905 0.00068 0.00000 0.00256 0.00253 1.88158 A24 1.86237 0.00073 0.00000 0.00543 0.00542 1.86780 A25 1.96221 -0.00004 0.00000 -0.00123 -0.00123 1.96098 A26 1.95668 -0.00021 0.00000 -0.00284 -0.00284 1.95384 A27 1.95019 -0.00128 0.00000 -0.00603 -0.00604 1.94415 A28 1.92150 0.00018 0.00000 0.00282 0.00281 1.92431 A29 1.80131 0.00067 0.00000 0.00392 0.00391 1.80522 A30 1.86355 0.00078 0.00000 0.00418 0.00416 1.86772 A31 1.95278 -0.00076 0.00000 -0.00510 -0.00511 1.94766 A32 1.92608 -0.00048 0.00000 -0.00286 -0.00287 1.92321 A33 1.92726 -0.00068 0.00000 -0.00379 -0.00380 1.92346 A34 1.89501 0.00058 0.00000 0.00289 0.00288 1.89789 A35 1.87183 0.00073 0.00000 0.00432 0.00431 1.87614 A36 1.88887 0.00070 0.00000 0.00518 0.00517 1.89405 A37 1.89855 -0.00193 0.00000 -0.01187 -0.01187 1.88668 A38 1.94544 -0.00352 0.00000 -0.01391 -0.01391 1.93153 D1 0.94476 0.00025 0.00000 0.00288 0.00287 0.94764 D2 -3.13739 -0.00040 0.00000 -0.01107 -0.01106 3.13474 D3 -1.03648 -0.00021 0.00000 -0.00525 -0.00524 -1.04172 D4 -1.17312 0.00040 0.00000 0.00557 0.00556 -1.16755 D5 1.02792 -0.00024 0.00000 -0.00837 -0.00837 1.01955 D6 3.12883 -0.00006 0.00000 -0.00255 -0.00255 3.12627 D7 3.02787 0.00041 0.00000 0.00571 0.00570 3.03357 D8 -1.05428 -0.00023 0.00000 -0.00823 -0.00823 -1.06251 D9 1.04663 -0.00005 0.00000 -0.00242 -0.00242 1.04422 D10 -1.10383 0.00012 0.00000 -0.00057 -0.00055 -1.10437 D11 -3.09577 -0.00055 0.00000 -0.01120 -0.01118 -3.10695 D12 1.03669 -0.00018 0.00000 -0.00419 -0.00418 1.03250 D13 2.98784 0.00051 0.00000 0.01203 0.01203 2.99987 D14 0.99590 -0.00016 0.00000 0.00140 0.00139 0.99729 D15 -1.15483 0.00021 0.00000 0.00841 0.00839 -1.14644 D16 0.94129 0.00035 0.00000 0.00617 0.00618 0.94747 D17 -1.05065 -0.00031 0.00000 -0.00446 -0.00446 -1.05511 D18 3.08181 0.00006 0.00000 0.00255 0.00254 3.08435 D19 -1.06299 0.00032 0.00000 0.01211 0.01210 -1.05088 D20 3.10813 0.00042 0.00000 0.01386 0.01385 3.12199 D21 1.02053 0.00030 0.00000 0.01167 0.01167 1.03220 D22 1.14018 -0.00037 0.00000 -0.00204 -0.00203 1.13815 D23 -0.97188 -0.00027 0.00000 -0.00028 -0.00028 -0.97216 D24 -3.05948 -0.00040 0.00000 -0.00247 -0.00246 -3.06195 D25 3.12092 0.00007 0.00000 0.00576 0.00576 3.12668 D26 1.00886 0.00017 0.00000 0.00751 0.00751 1.01637 D27 -1.07874 0.00005 0.00000 0.00533 0.00533 -1.07341 D28 -1.10423 -0.00016 0.00000 -0.00192 -0.00191 -1.10614 D29 3.09557 0.00001 0.00000 -0.00100 -0.00100 3.09457 D30 1.01536 0.00011 0.00000 -0.00015 -0.00016 1.01521 D31 0.97879 0.00000 0.00000 -0.00526 -0.00526 0.97353 D32 -1.09341 -0.00012 0.00000 -0.00835 -0.00834 -1.10175 D33 3.10075 -0.00017 0.00000 -0.01009 -0.01009 3.09067 D34 3.09855 -0.00022 0.00000 -0.00828 -0.00829 3.09026 D35 1.02634 -0.00033 0.00000 -0.01137 -0.01137 1.01498 D36 -1.06268 -0.00039 0.00000 -0.01312 -0.01311 -1.07579 D37 -1.15113 0.00039 0.00000 0.00193 0.00192 -1.14921 D38 3.05985 0.00027 0.00000 -0.00116 -0.00116 3.05869 D39 0.97083 0.00022 0.00000 -0.00291 -0.00291 0.96792 D40 0.88196 0.00008 0.00000 0.00441 0.00441 0.88637 D41 3.05784 0.00013 0.00000 0.00499 0.00498 3.06282 D42 -1.13405 0.00010 0.00000 0.00418 0.00418 -1.12987 D43 3.04189 -0.00035 0.00000 -0.00315 -0.00316 3.03873 D44 -1.06542 -0.00031 0.00000 -0.00258 -0.00259 -1.06800 D45 1.02589 -0.00034 0.00000 -0.00338 -0.00339 1.02249 D46 -1.24638 0.00025 0.00000 0.00525 0.00526 -1.24112 D47 0.92950 0.00030 0.00000 0.00582 0.00583 0.93533 D48 3.02080 0.00027 0.00000 0.00501 0.00502 3.02583 D49 -1.27975 0.00034 0.00000 0.02472 0.02472 -1.25503 D50 2.89113 0.00064 0.00000 0.02691 0.02692 2.91805 D51 0.86550 -0.00019 0.00000 0.02028 0.02026 0.88576 Item Value Threshold Converged? Maximum Force 0.020725 0.000450 NO RMS Force 0.003143 0.000300 NO Maximum Displacement 0.183608 0.001800 NO RMS Displacement 0.033073 0.001200 NO Predicted change in Energy=-1.402922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.332130 -1.949040 -0.036622 2 6 0 -2.320924 -1.058631 -0.665174 3 1 0 -1.806051 -1.290859 -1.598004 4 1 0 -3.352288 -0.801350 -0.914663 5 6 0 -1.654747 0.098872 0.069664 6 6 0 -0.260813 -0.272964 0.571358 7 1 0 -0.378425 -1.079466 1.299312 8 1 0 0.134972 0.587125 1.113677 9 6 0 0.722407 -0.699373 -0.508873 10 1 0 0.822571 0.065818 -1.280393 11 1 0 0.379552 -1.610059 -1.005247 12 6 0 2.102153 -0.986755 0.039302 13 1 0 2.076882 -1.668820 0.888567 14 1 0 2.773991 -1.365674 -0.728353 15 6 0 -1.623973 1.348152 -0.802592 16 1 0 -1.066465 1.180291 -1.724306 17 1 0 -1.164050 2.173844 -0.260763 18 1 0 -2.639227 1.638778 -1.081260 19 8 0 -2.378899 0.375741 1.272793 20 1 0 -3.261577 0.660123 1.030315 21 8 0 2.714467 0.210387 0.586369 22 8 0 3.061967 1.028648 -0.370125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089969 0.000000 3 H 1.774226 1.090503 0.000000 4 H 1.768861 1.091856 1.759949 0.000000 5 C 2.159650 1.524333 2.176089 2.158922 0.000000 6 C 2.732988 2.527912 2.851315 3.470542 1.527420 7 H 2.521477 2.762778 3.236857 3.717915 2.128265 8 H 3.720472 3.450253 3.827219 4.266498 2.128720 9 C 3.333899 3.068445 2.815876 4.096120 2.573473 10 H 3.944460 3.394767 2.975080 4.279624 2.821499 11 H 2.899373 2.777102 2.286943 3.819534 2.866052 12 C 4.538130 4.479404 4.248212 5.540338 3.910730 13 H 4.513744 4.703949 4.626344 5.786193 4.209560 14 H 5.185681 5.104550 4.662476 6.155036 4.732383 15 C 3.458277 2.509428 2.762284 2.760433 1.523969 16 H 3.773977 2.776365 2.582542 3.131678 2.175746 17 H 4.291017 3.456993 3.768892 3.750700 2.157655 18 H 3.749402 2.747810 3.089333 2.547633 2.159893 19 O 2.668588 2.411741 3.368558 2.667957 1.431283 20 H 2.968158 2.591066 3.582311 2.434558 1.954419 21 O 5.524435 5.341528 5.240258 6.331052 4.401074 22 O 6.170424 5.780943 5.530407 6.692389 4.827556 6 7 8 9 10 6 C 0.000000 7 H 1.092793 0.000000 8 H 1.091104 1.753728 0.000000 9 C 1.521658 2.150775 2.152400 0.000000 10 H 2.171975 3.067401 2.544824 1.091236 0.000000 11 H 2.164157 2.483355 3.062234 1.092377 1.755146 12 C 2.525112 2.783790 2.738829 1.512212 2.118216 13 H 2.741141 2.558238 2.985127 2.174228 3.047402 14 H 3.477542 3.759131 3.764429 2.168209 2.482330 15 C 2.524670 3.444230 2.710191 3.127959 2.803257 16 H 2.833918 3.836947 3.138382 2.865393 2.237759 17 H 2.737724 3.692569 2.468647 3.446107 3.070844 18 H 3.470267 4.262300 3.690515 4.134629 3.807611 19 O 2.323600 2.473909 2.527755 3.734742 4.106607 20 H 3.175827 3.378032 3.398356 4.482127 4.729994 21 O 3.014323 3.426074 2.659658 2.448575 2.661761 22 O 3.690725 4.366630 3.311180 2.911847 2.602023 11 12 13 14 15 11 H 0.000000 12 C 2.108778 0.000000 13 H 2.543799 1.089542 0.000000 14 H 2.422754 1.088228 1.786697 0.000000 15 C 3.578575 4.477119 5.065419 5.168409 0.000000 16 H 3.223983 4.224516 4.982486 4.714124 1.090206 17 H 4.153901 4.554944 5.156615 5.315543 1.089438 18 H 4.435510 5.534417 6.087866 6.201146 1.092181 19 O 4.091689 4.843317 4.917504 5.795635 2.413032 20 H 4.749217 5.697712 5.826081 6.604912 2.552388 21 O 3.361412 1.451674 2.007301 2.053291 4.695294 22 O 3.815955 2.269521 3.135448 2.438039 4.716688 16 17 18 19 20 16 H 0.000000 17 H 1.771617 0.000000 18 H 1.759915 1.770779 0.000000 19 O 3.369330 2.657222 2.684139 0.000000 20 H 3.560482 2.890996 2.409115 0.958535 0.000000 21 O 4.536008 4.428961 5.786478 5.142071 6.009364 22 O 4.347499 4.379800 5.777680 5.720882 6.487238 21 22 21 O 0.000000 22 O 1.305829 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.321569 -1.948051 -0.045088 2 6 0 -2.307504 -1.056956 -0.672609 3 1 0 -1.789339 -1.288470 -1.603793 4 1 0 -3.337784 -0.798767 -0.925612 5 6 0 -1.643333 0.099326 0.065957 6 6 0 -0.251484 -0.273919 0.572370 7 1 0 -0.372269 -1.081152 1.298994 8 1 0 0.142825 0.585328 1.117095 9 6 0 0.735449 -0.699740 -0.504702 10 1 0 0.838922 0.066241 -1.275001 11 1 0 0.393870 -1.609667 -1.003343 12 6 0 2.112990 -0.988574 0.048234 13 1 0 2.084175 -1.671560 0.896645 14 1 0 2.787421 -1.367058 -0.717359 15 6 0 -1.608583 1.349549 -0.804798 16 1 0 -1.047785 1.182363 -1.724636 17 1 0 -1.150156 2.174360 -0.260365 18 1 0 -2.622626 1.641106 -1.086882 19 8 0 -2.371744 0.375311 1.266716 20 1 0 -3.253349 0.660503 1.021303 21 8 0 2.724015 0.207587 0.598876 22 8 0 3.075536 1.026690 -0.355426 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0266408 0.7543230 0.7234276 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.8191240290 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.8042856810 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000231 0.000900 -0.000650 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045441628 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0059 = 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 -0.000083818 -0.000141646 -0.000125133 2 6 -0.000446461 -0.000609167 -0.000578515 3 1 -0.000473305 -0.000043063 0.000075853 4 1 -0.000040617 -0.000209823 -0.000089787 5 6 -0.000374231 0.000261596 0.002766304 6 6 0.000061973 -0.000071021 -0.000382934 7 1 0.000163409 0.000026649 0.000120061 8 1 0.000103983 -0.000129487 0.000212683 9 6 0.000514523 -0.000948583 -0.000112990 10 1 0.000127763 -0.000332022 0.000068823 11 1 0.000095773 0.000219470 0.000103918 12 6 0.001063332 0.001398809 0.002047602 13 1 -0.000419885 -0.000727369 -0.000325057 14 1 0.000318443 -0.000376111 0.000152987 15 6 0.000016695 0.000666119 -0.000597728 16 1 -0.000416575 0.000355549 0.000051763 17 1 -0.000000317 0.000162977 -0.000179348 18 1 0.000047696 0.000192790 -0.000108219 19 8 -0.000556230 0.000102941 -0.002012392 20 1 -0.000134574 0.000087182 0.000866382 21 8 0.000820440 0.001068595 -0.005781315 22 8 -0.000388017 -0.000954384 0.003827042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781315 RMS 0.001075938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004563509 RMS 0.000765861 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-03 DEPred=-1.40D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 5.0454D-01 3.2334D-01 Trust test= 9.24D-01 RLast= 1.08D-01 DXMaxT set to 3.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00282 0.00287 0.00313 0.00452 Eigenvalues --- 0.00823 0.01110 0.03254 0.03560 0.04091 Eigenvalues --- 0.04755 0.04819 0.04955 0.05386 0.05444 Eigenvalues --- 0.05458 0.05607 0.05613 0.05943 0.06678 Eigenvalues --- 0.08370 0.08685 0.11701 0.12193 0.12460 Eigenvalues --- 0.13800 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16237 0.16743 Eigenvalues --- 0.21916 0.22056 0.22348 0.24747 0.28502 Eigenvalues --- 0.28842 0.28970 0.29762 0.32160 0.33939 Eigenvalues --- 0.33976 0.34029 0.34087 0.34131 0.34198 Eigenvalues --- 0.34215 0.34251 0.34285 0.34328 0.34430 Eigenvalues --- 0.35371 0.36948 0.38791 0.53284 0.56709 RFO step: Lambda=-2.38009328D-04 EMin= 2.30028644D-03 Quartic linear search produced a step of -0.07212. Iteration 1 RMS(Cart)= 0.01496837 RMS(Int)= 0.00010509 Iteration 2 RMS(Cart)= 0.00012796 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00004 0.00065 -0.00130 -0.00065 2.05909 R2 2.06075 -0.00028 0.00062 -0.00211 -0.00149 2.05926 R3 2.06331 0.00001 0.00067 -0.00143 -0.00076 2.06255 R4 2.88057 0.00157 0.00167 0.00137 0.00304 2.88362 R5 2.88640 0.00242 0.00194 0.00366 0.00560 2.89201 R6 2.87988 0.00160 0.00166 0.00149 0.00315 2.88303 R7 2.70473 -0.00058 0.00173 -0.00514 -0.00341 2.70132 R8 2.06508 0.00004 0.00066 -0.00131 -0.00066 2.06442 R9 2.06189 0.00004 0.00061 -0.00123 -0.00061 2.06127 R10 2.87552 0.00157 0.00172 0.00126 0.00298 2.87849 R11 2.06214 -0.00027 0.00063 -0.00210 -0.00147 2.06066 R12 2.06429 -0.00026 0.00069 -0.00222 -0.00153 2.06276 R13 2.85767 0.00117 0.00157 0.00016 0.00173 2.85940 R14 2.05894 0.00021 0.00065 -0.00085 -0.00020 2.05873 R15 2.05645 0.00022 0.00065 -0.00083 -0.00018 2.05628 R16 2.74327 -0.00046 0.00189 -0.00529 -0.00341 2.73986 R17 2.06019 -0.00031 0.00063 -0.00222 -0.00159 2.05860 R18 2.05874 0.00004 0.00065 -0.00132 -0.00067 2.05807 R19 2.06392 0.00003 0.00066 -0.00135 -0.00069 2.06324 R20 1.81137 -0.00007 0.00115 -0.00262 -0.00147 1.80990 R21 2.46766 -0.00351 0.00244 -0.01062 -0.00818 2.45948 A1 1.90094 -0.00023 -0.00020 -0.00020 -0.00040 1.90054 A2 1.89078 -0.00022 -0.00041 -0.00056 -0.00098 1.88981 A3 1.92498 0.00019 0.00023 0.00080 0.00103 1.92601 A4 1.87622 -0.00034 -0.00034 -0.00168 -0.00202 1.87421 A5 1.94737 0.00038 0.00043 0.00135 0.00178 1.94915 A6 1.92201 0.00019 0.00025 0.00018 0.00042 1.92243 A7 1.95230 0.00017 0.00043 0.00213 0.00256 1.95487 A8 1.93413 -0.00012 0.00020 -0.00148 -0.00128 1.93284 A9 1.90816 -0.00015 -0.00033 -0.00243 -0.00277 1.90539 A10 1.94887 0.00018 0.00040 0.00210 0.00250 1.95137 A11 1.80567 0.00012 -0.00052 0.00278 0.00227 1.80794 A12 1.91003 -0.00020 -0.00027 -0.00309 -0.00337 1.90666 A13 1.87574 -0.00061 -0.00033 -0.00050 -0.00083 1.87491 A14 1.87800 -0.00070 -0.00016 -0.00127 -0.00143 1.87657 A15 2.00946 0.00239 0.00114 0.00898 0.01012 2.01957 A16 1.86471 0.00024 -0.00046 -0.00289 -0.00335 1.86136 A17 1.91307 -0.00077 -0.00019 -0.00297 -0.00317 1.90989 A18 1.91703 -0.00067 -0.00012 -0.00210 -0.00223 1.91480 A19 1.94413 -0.00002 0.00023 0.00024 0.00047 1.94460 A20 1.93199 -0.00022 -0.00002 -0.00058 -0.00060 1.93139 A21 1.96651 0.00070 0.00058 0.00208 0.00265 1.96916 A22 1.86725 0.00006 -0.00028 -0.00053 -0.00081 1.86644 A23 1.88158 -0.00040 -0.00018 -0.00184 -0.00202 1.87955 A24 1.86780 -0.00017 -0.00039 0.00049 0.00010 1.86790 A25 1.96098 -0.00075 0.00009 -0.00527 -0.00520 1.95579 A26 1.95384 0.00020 0.00020 0.00025 0.00044 1.95429 A27 1.94415 0.00074 0.00044 0.00360 0.00403 1.94818 A28 1.92431 -0.00012 -0.00020 -0.00395 -0.00417 1.92014 A29 1.80522 0.00038 -0.00028 0.00618 0.00591 1.81113 A30 1.86772 -0.00043 -0.00030 -0.00017 -0.00048 1.86724 A31 1.94766 0.00048 0.00037 0.00213 0.00249 1.95016 A32 1.92321 0.00022 0.00021 0.00106 0.00126 1.92447 A33 1.92346 0.00014 0.00027 -0.00019 0.00009 1.92355 A34 1.89789 -0.00028 -0.00021 -0.00038 -0.00059 1.89730 A35 1.87614 -0.00037 -0.00031 -0.00192 -0.00223 1.87391 A36 1.89405 -0.00023 -0.00037 -0.00084 -0.00121 1.89283 A37 1.88668 0.00159 0.00086 0.00731 0.00816 1.89484 A38 1.93153 0.00456 0.00100 0.01471 0.01571 1.94725 D1 0.94764 -0.00005 -0.00021 -0.01629 -0.01650 0.93114 D2 3.13474 0.00022 0.00080 -0.01306 -0.01226 3.12248 D3 -1.04172 -0.00020 0.00038 -0.01942 -0.01904 -1.06076 D4 -1.16755 -0.00014 -0.00040 -0.01749 -0.01789 -1.18545 D5 1.01955 0.00013 0.00060 -0.01426 -0.01366 1.00589 D6 3.12627 -0.00030 0.00018 -0.02062 -0.02043 3.10584 D7 3.03357 -0.00008 -0.00041 -0.01637 -0.01679 3.01679 D8 -1.06251 0.00019 0.00059 -0.01314 -0.01255 -1.07506 D9 1.04422 -0.00023 0.00017 -0.01950 -0.01933 1.02489 D10 -1.10437 -0.00014 0.00004 -0.00686 -0.00683 -1.11120 D11 -3.10695 0.00022 0.00081 -0.00264 -0.00183 -3.10879 D12 1.03250 0.00000 0.00030 -0.00505 -0.00475 1.02776 D13 2.99987 -0.00025 -0.00087 -0.00815 -0.00902 2.99085 D14 0.99729 0.00012 -0.00010 -0.00393 -0.00402 0.99326 D15 -1.14644 -0.00010 -0.00060 -0.00634 -0.00694 -1.15338 D16 0.94747 -0.00017 -0.00045 -0.00710 -0.00755 0.93992 D17 -1.05511 0.00020 0.00032 -0.00288 -0.00256 -1.05767 D18 3.08435 -0.00002 -0.00018 -0.00529 -0.00548 3.07887 D19 -1.05088 -0.00010 -0.00087 0.01680 0.01593 -1.03495 D20 3.12199 -0.00022 -0.00100 0.01515 0.01415 3.13614 D21 1.03220 -0.00017 -0.00084 0.01564 0.01480 1.04701 D22 1.13815 0.00016 0.00015 0.02005 0.02020 1.15835 D23 -0.97216 0.00004 0.00002 0.01840 0.01842 -0.95374 D24 -3.06195 0.00010 0.00018 0.01889 0.01907 -3.04288 D25 3.12668 0.00029 -0.00042 0.02278 0.02236 -3.13414 D26 1.01637 0.00017 -0.00054 0.02113 0.02058 1.03695 D27 -1.07341 0.00023 -0.00038 0.02162 0.02123 -1.05218 D28 -1.10614 0.00018 0.00014 0.00186 0.00199 -1.10415 D29 3.09457 -0.00001 0.00007 -0.00096 -0.00089 3.09369 D30 1.01521 -0.00019 0.00001 -0.00343 -0.00342 1.01179 D31 0.97353 -0.00006 0.00038 -0.01344 -0.01306 0.96047 D32 -1.10175 0.00002 0.00060 -0.01256 -0.01195 -1.11371 D33 3.09067 -0.00009 0.00073 -0.01418 -0.01345 3.07721 D34 3.09026 0.00023 0.00060 -0.01007 -0.00947 3.08079 D35 1.01498 0.00030 0.00082 -0.00918 -0.00837 1.00661 D36 -1.07579 0.00020 0.00095 -0.01081 -0.00987 -1.08565 D37 -1.14921 -0.00033 -0.00014 -0.01654 -0.01668 -1.16589 D38 3.05869 -0.00025 0.00008 -0.01566 -0.01557 3.04312 D39 0.96792 -0.00036 0.00021 -0.01728 -0.01707 0.95085 D40 0.88637 0.00032 -0.00032 0.00725 0.00693 0.89330 D41 3.06282 -0.00026 -0.00036 -0.00189 -0.00225 3.06057 D42 -1.12987 -0.00016 -0.00030 0.00053 0.00023 -1.12963 D43 3.03873 0.00048 0.00023 0.00761 0.00783 3.04656 D44 -1.06800 -0.00010 0.00019 -0.00154 -0.00135 -1.06935 D45 1.02249 0.00000 0.00024 0.00089 0.00114 1.02363 D46 -1.24112 0.00027 -0.00038 0.00635 0.00596 -1.23516 D47 0.93533 -0.00030 -0.00042 -0.00280 -0.00322 0.93211 D48 3.02583 -0.00020 -0.00036 -0.00037 -0.00073 3.02510 D49 -1.25503 -0.00015 -0.00178 0.01490 0.01313 -1.24190 D50 2.91805 0.00014 -0.00194 0.01563 0.01367 2.93172 D51 0.88576 0.00028 -0.00146 0.01731 0.01585 0.90161 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.046381 0.001800 NO RMS Displacement 0.014949 0.001200 NO Predicted change in Energy=-1.262881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.329233 -1.952026 -0.053471 2 6 0 -2.329912 -1.054650 -0.671528 3 1 0 -1.830567 -1.275376 -1.614615 4 1 0 -3.365507 -0.799118 -0.902859 5 6 0 -1.656282 0.098596 0.066544 6 6 0 -0.259728 -0.278225 0.566264 7 1 0 -0.379474 -1.081153 1.297291 8 1 0 0.138049 0.580881 1.108030 9 6 0 0.730902 -0.712916 -0.506088 10 1 0 0.828865 0.041735 -1.287112 11 1 0 0.394866 -1.631110 -0.991392 12 6 0 2.112944 -0.984390 0.046921 13 1 0 2.086522 -1.661317 0.900115 14 1 0 2.787425 -1.370936 -0.714456 15 6 0 -1.628224 1.352818 -0.801618 16 1 0 -1.091008 1.185805 -1.734474 17 1 0 -1.151054 2.172008 -0.265579 18 1 0 -2.644885 1.655096 -1.060640 19 8 0 -2.380094 0.373465 1.268188 20 1 0 -3.262849 0.661391 1.033369 21 8 0 2.721010 0.219066 0.579910 22 8 0 3.057625 1.045144 -0.367818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089623 0.000000 3 H 1.773046 1.089715 0.000000 4 H 1.767631 1.091452 1.757685 0.000000 5 C 2.161554 1.525943 2.178180 2.160343 0.000000 6 C 2.732861 2.533895 2.866719 3.474984 1.530385 7 H 2.526764 2.771490 3.259231 3.719757 2.129973 8 H 3.721851 3.454362 3.838480 4.268837 2.130003 9 C 3.332369 3.084272 2.847160 4.116482 2.585557 10 H 3.933260 3.399834 2.985736 4.295048 2.830472 11 H 2.898861 2.803396 2.338270 3.852330 2.884149 12 C 4.547454 4.501119 4.289132 5.563257 3.921774 13 H 4.526889 4.726837 4.670803 5.806782 4.219089 14 H 5.191796 5.127281 4.705876 6.182316 4.745104 15 C 3.460220 2.511013 2.758497 2.767531 1.525635 16 H 3.768945 2.772070 2.572688 3.131269 2.178353 17 H 4.294269 3.459164 3.763787 3.759989 2.159768 18 H 3.758371 2.755602 3.091548 2.562686 2.161151 19 O 2.675309 2.409259 3.366187 2.656960 1.429478 20 H 2.980404 2.592651 3.579709 2.427469 1.957690 21 O 5.533512 5.357262 5.269359 6.346730 4.408938 22 O 6.172526 5.790244 5.552814 6.704043 4.827581 6 7 8 9 10 6 C 0.000000 7 H 1.092444 0.000000 8 H 1.090779 1.751002 0.000000 9 C 1.523234 2.149584 2.151920 0.000000 10 H 2.173111 3.065958 2.550413 1.090456 0.000000 11 H 2.164505 2.477928 3.060462 1.091568 1.753344 12 C 2.529419 2.790151 2.734271 1.513128 2.116940 13 H 2.743955 2.564269 2.977789 2.171307 3.044018 14 H 3.481293 3.763024 3.761680 2.169261 2.481840 15 C 2.530649 3.448044 2.713367 3.149614 2.827000 16 H 2.850930 3.851880 3.155367 2.904037 2.279241 17 H 2.736798 3.690657 2.465821 3.452881 3.082478 18 H 3.474698 4.263682 3.688060 4.160643 3.836817 19 O 2.326661 2.473710 2.531742 3.742536 4.115462 20 H 3.181164 3.379344 3.402670 4.495409 4.744548 21 O 3.021966 3.437762 2.661110 2.451226 2.664100 22 O 3.691699 4.371199 3.304178 2.919509 2.611379 11 12 13 14 15 11 H 0.000000 12 C 2.109060 0.000000 13 H 2.537797 1.089435 0.000000 14 H 2.422545 1.088134 1.783935 0.000000 15 C 3.610087 4.492093 5.077425 5.188872 0.000000 16 H 3.270321 4.260097 5.014365 4.756007 1.089365 17 H 4.168978 4.551284 5.151225 5.316536 1.089083 18 H 4.477056 5.552524 6.101588 6.227898 1.091817 19 O 4.101759 4.850017 4.922040 5.803195 2.410091 20 H 4.768029 5.707962 5.833396 6.617482 2.552890 21 O 3.362006 1.449872 2.010211 2.051317 4.702111 22 O 3.826417 2.276717 3.142551 2.455730 4.715933 16 17 18 19 20 16 H 0.000000 17 H 1.770269 0.000000 18 H 1.757504 1.769421 0.000000 19 O 3.367138 2.664158 2.671354 0.000000 20 H 3.557086 2.903259 2.398792 0.957757 0.000000 21 O 4.563161 4.418338 5.791927 5.149643 6.017296 22 O 4.370205 4.358125 5.776735 5.718082 6.485290 21 22 21 O 0.000000 22 O 1.301500 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.321168 -1.950131 -0.063051 2 6 0 -2.319015 -1.050314 -0.677544 3 1 0 -1.817940 -1.268119 -1.620392 4 1 0 -3.353676 -0.792172 -0.910149 5 6 0 -1.645146 0.098894 0.066584 6 6 0 -0.250319 -0.282191 0.567892 7 1 0 -0.372994 -1.087812 1.295463 8 1 0 0.147654 0.574109 1.113939 9 6 0 0.741977 -0.714251 -0.503982 10 1 0 0.842901 0.043327 -1.281788 11 1 0 0.405523 -1.629963 -0.993666 12 6 0 2.122346 -0.990178 0.051000 13 1 0 2.092929 -1.670436 0.901443 14 1 0 2.797882 -1.374808 -0.710410 15 6 0 -1.613120 1.356498 -0.796533 16 1 0 -1.074109 1.192303 -1.728854 17 1 0 -1.135805 2.172775 -0.256196 18 1 0 -2.628710 1.661465 -1.056602 19 8 0 -2.371173 0.370185 1.267705 20 1 0 -3.252935 0.660484 1.032078 21 8 0 2.731187 0.210160 0.590101 22 8 0 3.071249 1.039434 -0.353596 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0164006 0.7524174 0.7204493 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.3108808678 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.2960638655 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001580 -0.000552 -0.000199 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045546989 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0059 = 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 -0.000103502 -0.000272127 0.000121976 2 6 0.000301969 -0.000274875 -0.000264880 3 1 0.000269795 -0.000187921 -0.000291090 4 1 -0.000243681 0.000076218 -0.000039969 5 6 -0.000606510 0.000223332 0.000822532 6 6 -0.000127332 0.000071047 -0.000043737 7 1 -0.000127007 -0.000210600 0.000248213 8 1 0.000059406 0.000251411 0.000234913 9 6 -0.000390971 0.000081836 -0.000401386 10 1 -0.000172009 0.000273114 -0.000390153 11 1 -0.000169310 -0.000257866 -0.000193422 12 6 0.000242688 0.000832389 0.000339136 13 1 0.000174650 -0.000008138 0.000256285 14 1 0.000176388 -0.000357862 -0.000354227 15 6 0.000439996 0.000025011 -0.000238848 16 1 0.000257643 0.000015710 -0.000326377 17 1 0.000054520 0.000285599 0.000076984 18 1 -0.000263165 0.000039225 -0.000060376 19 8 0.000804828 -0.000259402 0.000303078 20 1 -0.000459212 0.000180449 -0.000057330 21 8 0.000137310 -0.000119633 0.000064952 22 8 -0.000256494 -0.000406916 0.000193724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832389 RMS 0.000298080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949543 RMS 0.000239541 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.05D-04 DEPred=-1.26D-04 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 5.4380D-01 2.8666D-01 Trust test= 8.34D-01 RLast= 9.56D-02 DXMaxT set to 3.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00284 0.00305 0.00311 0.00452 Eigenvalues --- 0.00799 0.01110 0.03197 0.03548 0.04110 Eigenvalues --- 0.04789 0.04809 0.04923 0.05352 0.05430 Eigenvalues --- 0.05435 0.05600 0.05606 0.06254 0.06651 Eigenvalues --- 0.08403 0.08808 0.11725 0.12223 0.12533 Eigenvalues --- 0.14016 0.15789 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16049 0.16114 0.16759 Eigenvalues --- 0.21891 0.21937 0.22823 0.26034 0.28840 Eigenvalues --- 0.28888 0.29091 0.30193 0.31864 0.33943 Eigenvalues --- 0.33983 0.34027 0.34086 0.34155 0.34194 Eigenvalues --- 0.34247 0.34255 0.34294 0.34327 0.34436 Eigenvalues --- 0.35509 0.37635 0.38789 0.52821 0.54807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.28186702D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86358 0.13642 Iteration 1 RMS(Cart)= 0.00635295 RMS(Int)= 0.00002914 Iteration 2 RMS(Cart)= 0.00003190 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05909 0.00029 0.00009 0.00056 0.00065 2.05974 R2 2.05926 0.00041 0.00020 0.00065 0.00085 2.06011 R3 2.06255 0.00026 0.00010 0.00045 0.00055 2.06310 R4 2.88362 0.00063 -0.00042 0.00266 0.00224 2.88586 R5 2.89201 -0.00047 -0.00076 0.00008 -0.00069 2.89132 R6 2.88303 0.00062 -0.00043 0.00265 0.00223 2.88526 R7 2.70132 0.00002 0.00047 -0.00084 -0.00037 2.70095 R8 2.06442 0.00034 0.00009 0.00067 0.00076 2.06518 R9 2.06127 0.00034 0.00008 0.00068 0.00076 2.06204 R10 2.87849 0.00017 -0.00041 0.00127 0.00087 2.87936 R11 2.06066 0.00045 0.00020 0.00075 0.00095 2.06161 R12 2.06276 0.00035 0.00021 0.00050 0.00070 2.06347 R13 2.85940 0.00063 -0.00024 0.00223 0.00200 2.86140 R14 2.05873 0.00020 0.00003 0.00045 0.00048 2.05921 R15 2.05628 0.00049 0.00002 0.00115 0.00118 2.05745 R16 2.73986 -0.00039 0.00046 -0.00179 -0.00132 2.73854 R17 2.05860 0.00040 0.00022 0.00059 0.00081 2.05941 R18 2.05807 0.00028 0.00009 0.00052 0.00061 2.05868 R19 2.06324 0.00027 0.00009 0.00050 0.00059 2.06383 R20 1.80990 0.00049 0.00020 0.00040 0.00060 1.81049 R21 2.45948 -0.00047 0.00112 -0.00276 -0.00165 2.45783 A1 1.90054 -0.00008 0.00006 -0.00061 -0.00055 1.89998 A2 1.88981 -0.00006 0.00013 -0.00071 -0.00058 1.88923 A3 1.92601 0.00013 -0.00014 0.00084 0.00070 1.92670 A4 1.87421 0.00005 0.00028 -0.00006 0.00022 1.87443 A5 1.94915 0.00000 -0.00024 0.00056 0.00032 1.94947 A6 1.92243 -0.00005 -0.00006 -0.00010 -0.00015 1.92228 A7 1.95487 -0.00020 -0.00035 -0.00241 -0.00276 1.95211 A8 1.93284 0.00004 0.00018 -0.00048 -0.00031 1.93253 A9 1.90539 0.00020 0.00038 0.00256 0.00294 1.90833 A10 1.95137 -0.00011 -0.00034 -0.00188 -0.00222 1.94915 A11 1.80794 -0.00006 -0.00031 0.00025 -0.00005 1.80789 A12 1.90666 0.00015 0.00046 0.00228 0.00274 1.90940 A13 1.87491 0.00022 0.00011 -0.00011 0.00000 1.87491 A14 1.87657 0.00027 0.00019 0.00041 0.00061 1.87718 A15 2.01957 -0.00095 -0.00138 -0.00133 -0.00271 2.01686 A16 1.86136 -0.00016 0.00046 -0.00048 -0.00003 1.86133 A17 1.90989 0.00033 0.00043 0.00048 0.00091 1.91080 A18 1.91480 0.00033 0.00030 0.00106 0.00136 1.91616 A19 1.94460 -0.00003 -0.00006 -0.00009 -0.00016 1.94444 A20 1.93139 0.00001 0.00008 -0.00077 -0.00069 1.93070 A21 1.96916 -0.00017 -0.00036 0.00023 -0.00013 1.96903 A22 1.86644 -0.00007 0.00011 -0.00098 -0.00087 1.86557 A23 1.87955 0.00020 0.00028 0.00134 0.00162 1.88117 A24 1.86790 0.00007 -0.00001 0.00026 0.00025 1.86815 A25 1.95579 0.00018 0.00071 -0.00048 0.00023 1.95601 A26 1.95429 -0.00023 -0.00006 -0.00077 -0.00083 1.95346 A27 1.94818 0.00029 -0.00055 0.00233 0.00178 1.94997 A28 1.92014 -0.00002 0.00057 -0.00180 -0.00123 1.91891 A29 1.81113 -0.00032 -0.00081 -0.00055 -0.00136 1.80977 A30 1.86724 0.00009 0.00006 0.00136 0.00143 1.86867 A31 1.95016 0.00008 -0.00034 0.00115 0.00081 1.95097 A32 1.92447 0.00013 -0.00017 0.00104 0.00087 1.92534 A33 1.92355 -0.00009 -0.00001 -0.00054 -0.00055 1.92300 A34 1.89730 -0.00009 0.00008 -0.00049 -0.00040 1.89689 A35 1.87391 0.00001 0.00030 -0.00053 -0.00023 1.87368 A36 1.89283 -0.00004 0.00017 -0.00073 -0.00057 1.89227 A37 1.89484 0.00012 -0.00111 0.00277 0.00166 1.89650 A38 1.94725 -0.00053 -0.00214 0.00228 0.00013 1.94738 D1 0.93114 0.00011 0.00225 0.01068 0.01293 0.94407 D2 3.12248 -0.00015 0.00167 0.00603 0.00770 3.13018 D3 -1.06076 0.00018 0.00260 0.01019 0.01279 -1.04797 D4 -1.18545 0.00012 0.00244 0.01049 0.01293 -1.17252 D5 1.00589 -0.00014 0.00186 0.00584 0.00770 1.01360 D6 3.10584 0.00020 0.00279 0.01000 0.01279 3.11863 D7 3.01679 0.00009 0.00229 0.01026 0.01255 3.02934 D8 -1.07506 -0.00018 0.00171 0.00561 0.00732 -1.06773 D9 1.02489 0.00016 0.00264 0.00978 0.01241 1.03730 D10 -1.11120 -0.00006 0.00093 -0.00260 -0.00167 -1.11287 D11 -3.10879 -0.00012 0.00025 -0.00219 -0.00193 -3.11072 D12 1.02776 -0.00010 0.00065 -0.00297 -0.00232 1.02544 D13 2.99085 0.00013 0.00123 0.00134 0.00257 2.99342 D14 0.99326 0.00007 0.00055 0.00175 0.00230 0.99556 D15 -1.15338 0.00009 0.00095 0.00097 0.00191 -1.15146 D16 0.93992 0.00004 0.00103 -0.00059 0.00044 0.94036 D17 -1.05767 -0.00002 0.00035 -0.00018 0.00017 -1.05750 D18 3.07887 0.00000 0.00075 -0.00096 -0.00021 3.07866 D19 -1.03495 0.00020 -0.00217 -0.00151 -0.00368 -1.03863 D20 3.13614 0.00018 -0.00193 -0.00238 -0.00431 3.13183 D21 1.04701 0.00020 -0.00202 -0.00179 -0.00381 1.04320 D22 1.15835 -0.00011 -0.00276 -0.00645 -0.00920 1.14915 D23 -0.95374 -0.00014 -0.00251 -0.00732 -0.00983 -0.96357 D24 -3.04288 -0.00011 -0.00260 -0.00673 -0.00933 -3.05221 D25 -3.13414 -0.00016 -0.00305 -0.00584 -0.00889 3.14016 D26 1.03695 -0.00019 -0.00281 -0.00671 -0.00952 1.02743 D27 -1.05218 -0.00016 -0.00290 -0.00612 -0.00902 -1.06120 D28 -1.10415 -0.00016 -0.00027 -0.00260 -0.00287 -1.10702 D29 3.09369 0.00001 0.00012 -0.00116 -0.00103 3.09265 D30 1.01179 0.00010 0.00047 -0.00019 0.00027 1.01207 D31 0.96047 -0.00006 0.00178 -0.00519 -0.00341 0.95706 D32 -1.11371 0.00004 0.00163 -0.00339 -0.00176 -1.11547 D33 3.07721 0.00006 0.00183 -0.00335 -0.00151 3.07570 D34 3.08079 -0.00018 0.00129 -0.00591 -0.00461 3.07617 D35 1.00661 -0.00008 0.00114 -0.00411 -0.00297 1.00364 D36 -1.08565 -0.00006 0.00135 -0.00406 -0.00272 -1.08837 D37 -1.16589 0.00001 0.00228 -0.00561 -0.00333 -1.16923 D38 3.04312 0.00011 0.00212 -0.00381 -0.00169 3.04143 D39 0.95085 0.00013 0.00233 -0.00376 -0.00143 0.94942 D40 0.89330 -0.00003 -0.00095 -0.00012 -0.00107 0.89223 D41 3.06057 -0.00009 0.00031 -0.00346 -0.00315 3.05742 D42 -1.12963 0.00007 -0.00003 -0.00063 -0.00066 -1.13029 D43 3.04656 -0.00004 -0.00107 0.00087 -0.00020 3.04636 D44 -1.06935 -0.00010 0.00018 -0.00246 -0.00228 -1.07163 D45 1.02363 0.00006 -0.00015 0.00037 0.00021 1.02384 D46 -1.23516 0.00002 -0.00081 0.00052 -0.00030 -1.23546 D47 0.93211 -0.00005 0.00044 -0.00282 -0.00238 0.92974 D48 3.02510 0.00011 0.00010 0.00001 0.00011 3.02521 D49 -1.24190 0.00012 -0.00179 0.00838 0.00658 -1.23532 D50 2.93172 -0.00005 -0.00187 0.00807 0.00621 2.93793 D51 0.90161 0.00008 -0.00216 0.00978 0.00762 0.90922 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.025513 0.001800 NO RMS Displacement 0.006356 0.001200 NO Predicted change in Energy=-1.733064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.336437 -1.951325 -0.050543 2 6 0 -2.326533 -1.055916 -0.671970 3 1 0 -1.817066 -1.282668 -1.608711 4 1 0 -3.358872 -0.797811 -0.916031 5 6 0 -1.657049 0.099072 0.069598 6 6 0 -0.261107 -0.278242 0.569541 7 1 0 -0.381316 -1.082220 1.299941 8 1 0 0.137237 0.580363 1.112496 9 6 0 0.727210 -0.712280 -0.505857 10 1 0 0.821229 0.042237 -1.288197 11 1 0 0.389763 -1.630979 -0.990064 12 6 0 2.111747 -0.983343 0.043998 13 1 0 2.087967 -1.659779 0.897981 14 1 0 2.783361 -1.372505 -0.719469 15 6 0 -1.624596 1.353312 -0.800451 16 1 0 -1.078788 1.187353 -1.728996 17 1 0 -1.154767 2.175330 -0.261608 18 1 0 -2.640232 1.652234 -1.068557 19 8 0 -2.381153 0.373257 1.270988 20 1 0 -3.264116 0.662651 1.037473 21 8 0 2.722685 0.218552 0.575315 22 8 0 3.050225 1.047495 -0.371894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089967 0.000000 3 H 1.773341 1.090164 0.000000 4 H 1.767777 1.091745 1.758424 0.000000 5 C 2.163360 1.527130 2.179800 2.161496 0.000000 6 C 2.736915 2.532214 2.859137 3.474625 1.530020 7 H 2.530148 2.770017 3.249895 3.722534 2.129951 8 H 3.725744 3.454257 3.833426 4.270487 2.130432 9 C 3.335937 3.077503 2.831072 4.107508 2.583434 10 H 3.934074 3.390293 2.969631 4.279887 2.826429 11 H 2.901291 2.794663 2.318219 3.840821 2.881908 12 C 4.553270 4.496244 4.272776 5.557315 3.921237 13 H 4.534319 4.724109 4.655642 5.805314 4.219587 14 H 5.195655 5.119912 4.686444 6.172190 4.743986 15 C 3.462616 2.512688 2.763823 2.765575 1.526813 16 H 3.774942 2.776045 2.580799 3.130586 2.180294 17 H 4.297694 3.461557 3.769758 3.758445 2.161674 18 H 3.756898 2.754953 3.095645 2.557817 2.162027 19 O 2.674345 2.412592 3.369413 2.666531 1.429281 20 H 2.979469 2.598986 3.588942 2.440922 1.958844 21 O 5.540287 5.354866 5.256707 6.343693 4.410453 22 O 6.173518 5.781342 5.536236 6.691619 4.822121 6 7 8 9 10 6 C 0.000000 7 H 1.092847 0.000000 8 H 1.091183 1.751632 0.000000 9 C 1.523693 2.150952 2.153616 0.000000 10 H 2.173787 3.067406 2.553576 1.090959 0.000000 11 H 2.164693 2.477867 3.061790 1.091941 1.753482 12 C 2.530574 2.793302 2.735975 1.514186 2.119433 13 H 2.744934 2.567587 2.978187 2.172596 3.046449 14 H 3.482491 3.765298 3.764540 2.170088 2.484936 15 C 2.529417 3.448074 2.713093 3.143955 2.817601 16 H 2.846023 3.848622 3.149799 2.892457 2.261782 17 H 2.740338 3.694360 2.470093 3.455400 3.083591 18 H 3.474240 4.264942 3.690560 4.152978 3.823879 19 O 2.326171 2.473580 2.531857 3.741322 4.112694 20 H 3.181557 3.379941 3.403175 4.494773 4.741698 21 O 3.024872 3.442661 2.665335 2.453019 2.668201 22 O 3.689011 4.371064 3.302594 2.917388 2.611241 11 12 13 14 15 11 H 0.000000 12 C 2.110437 0.000000 13 H 2.539575 1.089687 0.000000 14 H 2.422673 1.088758 1.783885 0.000000 15 C 3.605494 4.487016 5.074102 5.183312 0.000000 16 H 3.262768 4.246757 5.003549 4.742174 1.089791 17 H 4.171835 4.554199 5.154418 5.320303 1.089405 18 H 4.468391 5.546653 6.098571 6.219829 1.092132 19 O 4.099669 4.850981 4.923961 5.803603 2.413244 20 H 4.766810 5.709308 5.835917 6.618209 2.557929 21 O 3.363585 1.449171 2.008758 2.052221 4.698858 22 O 3.825496 2.275525 3.141314 2.459354 4.704374 16 17 18 19 20 16 H 0.000000 17 H 1.770621 0.000000 18 H 1.757954 1.769577 0.000000 19 O 3.370284 2.664646 2.678876 0.000000 20 H 3.564312 2.902613 2.409122 0.958073 0.000000 21 O 4.549684 4.423127 5.789528 5.153353 6.021013 22 O 4.348567 4.355013 5.764751 5.714326 6.481152 21 22 21 O 0.000000 22 O 1.300628 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.328161 -1.949077 -0.062618 2 6 0 -2.314379 -1.051323 -0.680579 3 1 0 -1.802047 -1.275467 -1.616385 4 1 0 -3.345363 -0.790327 -0.927276 5 6 0 -1.645331 0.099550 0.067746 6 6 0 -0.251872 -0.282322 0.571145 7 1 0 -0.376169 -1.088852 1.298039 8 1 0 0.146178 0.573446 1.118774 9 6 0 0.739403 -0.714131 -0.502427 10 1 0 0.837600 0.043187 -1.281541 11 1 0 0.401929 -1.630331 -0.991325 12 6 0 2.121482 -0.989922 0.051248 13 1 0 2.093419 -1.669565 0.902550 14 1 0 2.795044 -1.377443 -0.711337 15 6 0 -1.607448 1.357039 -0.797382 16 1 0 -1.058688 1.193587 -1.724631 17 1 0 -1.137968 2.176099 -0.253753 18 1 0 -2.621568 1.658912 -1.067909 19 8 0 -2.373140 0.370525 1.267625 20 1 0 -3.254728 0.662486 1.032117 21 8 0 2.732813 0.208774 0.589300 22 8 0 3.065251 1.040701 -0.353577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0124164 0.7534121 0.7213739 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.3480555914 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.3332307708 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000272 0.000013 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045562571 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0059 = 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 0.000034749 -0.000029880 0.000077269 2 6 -0.000083168 0.000101867 -0.000032369 3 1 0.000025941 0.000036524 -0.000021194 4 1 -0.000100662 0.000013168 -0.000005575 5 6 -0.000081513 0.000048751 0.000175299 6 6 0.000106336 -0.000022079 0.000062500 7 1 0.000007673 -0.000053081 0.000046717 8 1 0.000043976 0.000050075 0.000038872 9 6 0.000013159 0.000042493 -0.000071100 10 1 0.000000975 0.000030345 -0.000026875 11 1 0.000067874 -0.000077703 0.000009467 12 6 -0.000070848 0.000204788 0.000001047 13 1 0.000029439 0.000018892 0.000071133 14 1 0.000027151 -0.000078757 -0.000103607 15 6 -0.000106907 -0.000056388 -0.000001261 16 1 0.000018076 -0.000042524 -0.000017814 17 1 0.000040501 0.000019830 0.000063065 18 1 -0.000098857 0.000033425 -0.000016966 19 8 0.000352375 -0.000148907 -0.000233078 20 1 -0.000157195 0.000070678 -0.000119216 21 8 -0.000097338 -0.000382624 0.000510716 22 8 0.000028262 0.000221108 -0.000407030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510716 RMS 0.000129504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443633 RMS 0.000083983 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.56D-05 DEPred=-1.73D-05 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 5.4380D-01 1.3641D-01 Trust test= 8.99D-01 RLast= 4.55D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00286 0.00298 0.00323 0.00452 Eigenvalues --- 0.00754 0.01108 0.03211 0.03535 0.04365 Eigenvalues --- 0.04809 0.04854 0.04888 0.05353 0.05426 Eigenvalues --- 0.05433 0.05599 0.05603 0.06472 0.06659 Eigenvalues --- 0.08472 0.08815 0.11733 0.12206 0.12515 Eigenvalues --- 0.13833 0.15958 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16081 0.16337 0.16830 Eigenvalues --- 0.21673 0.22079 0.23590 0.26190 0.28642 Eigenvalues --- 0.28848 0.29104 0.29988 0.31672 0.33769 Eigenvalues --- 0.33956 0.33995 0.34032 0.34141 0.34180 Eigenvalues --- 0.34233 0.34250 0.34293 0.34328 0.34411 Eigenvalues --- 0.34620 0.37378 0.39422 0.53754 0.56874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.39218735D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88695 0.09473 0.01832 Iteration 1 RMS(Cart)= 0.00260014 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00007 -0.00006 0.00031 0.00025 2.05998 R2 2.06011 0.00002 -0.00007 0.00022 0.00015 2.06027 R3 2.06310 0.00010 -0.00005 0.00037 0.00032 2.06342 R4 2.88586 -0.00005 -0.00031 0.00040 0.00009 2.88595 R5 2.89132 0.00020 -0.00002 0.00058 0.00056 2.89188 R6 2.88526 -0.00006 -0.00031 0.00036 0.00005 2.88531 R7 2.70095 -0.00041 0.00010 -0.00104 -0.00093 2.70002 R8 2.06518 0.00007 -0.00007 0.00034 0.00026 2.06545 R9 2.06204 0.00007 -0.00008 0.00035 0.00027 2.06231 R10 2.87936 0.00002 -0.00015 0.00030 0.00015 2.87951 R11 2.06161 0.00004 -0.00008 0.00029 0.00021 2.06182 R12 2.06347 0.00004 -0.00005 0.00024 0.00018 2.06365 R13 2.86140 -0.00005 -0.00026 0.00033 0.00007 2.86146 R14 2.05921 0.00004 -0.00005 0.00021 0.00016 2.05937 R15 2.05745 0.00012 -0.00013 0.00055 0.00042 2.05788 R16 2.73854 -0.00012 0.00021 -0.00061 -0.00040 2.73814 R17 2.05941 0.00003 -0.00006 0.00023 0.00016 2.05957 R18 2.05868 0.00006 -0.00006 0.00029 0.00023 2.05891 R19 2.06383 0.00011 -0.00005 0.00039 0.00034 2.06417 R20 1.81049 0.00019 -0.00004 0.00043 0.00039 1.81089 R21 2.45783 0.00044 0.00034 0.00020 0.00053 2.45836 A1 1.89998 0.00005 0.00007 0.00010 0.00017 1.90015 A2 1.88923 0.00002 0.00008 0.00000 0.00008 1.88931 A3 1.92670 -0.00007 -0.00010 -0.00028 -0.00038 1.92633 A4 1.87443 0.00002 0.00001 0.00018 0.00019 1.87462 A5 1.94947 -0.00005 -0.00007 -0.00016 -0.00022 1.94925 A6 1.92228 0.00003 0.00001 0.00017 0.00018 1.92246 A7 1.95211 0.00008 0.00027 0.00039 0.00065 1.95276 A8 1.93253 -0.00008 0.00006 -0.00041 -0.00035 1.93218 A9 1.90833 -0.00002 -0.00028 -0.00003 -0.00031 1.90801 A10 1.94915 0.00006 0.00021 0.00032 0.00053 1.94967 A11 1.80789 -0.00004 -0.00004 -0.00017 -0.00021 1.80768 A12 1.90940 -0.00001 -0.00025 -0.00009 -0.00034 1.90906 A13 1.87491 -0.00001 0.00001 0.00011 0.00012 1.87504 A14 1.87718 -0.00003 -0.00004 0.00000 -0.00004 1.87714 A15 2.01686 0.00010 0.00012 0.00008 0.00020 2.01707 A16 1.86133 0.00001 0.00006 -0.00020 -0.00013 1.86120 A17 1.91080 -0.00004 -0.00004 -0.00005 -0.00009 1.91071 A18 1.91616 -0.00004 -0.00011 0.00003 -0.00008 1.91608 A19 1.94444 0.00002 0.00001 0.00018 0.00019 1.94464 A20 1.93070 0.00007 0.00009 0.00026 0.00035 1.93105 A21 1.96903 -0.00010 -0.00003 -0.00050 -0.00053 1.96850 A22 1.86557 0.00000 0.00011 0.00011 0.00023 1.86579 A23 1.88117 0.00004 -0.00015 0.00045 0.00031 1.88148 A24 1.86815 -0.00003 -0.00003 -0.00051 -0.00054 1.86761 A25 1.95601 0.00006 0.00007 0.00031 0.00038 1.95640 A26 1.95346 -0.00007 0.00009 -0.00056 -0.00047 1.95299 A27 1.94997 0.00001 -0.00028 0.00046 0.00019 1.95015 A28 1.91891 0.00001 0.00022 -0.00026 -0.00004 1.91887 A29 1.80977 -0.00006 0.00005 -0.00070 -0.00065 1.80912 A30 1.86867 0.00006 -0.00015 0.00075 0.00060 1.86927 A31 1.95097 -0.00004 -0.00014 -0.00003 -0.00017 1.95080 A32 1.92534 -0.00006 -0.00012 -0.00016 -0.00028 1.92506 A33 1.92300 0.00002 0.00006 0.00004 0.00010 1.92310 A34 1.89689 0.00004 0.00006 0.00006 0.00011 1.89701 A35 1.87368 0.00002 0.00007 0.00010 0.00017 1.87385 A36 1.89227 0.00002 0.00009 -0.00001 0.00008 1.89235 A37 1.89650 -0.00013 -0.00034 -0.00024 -0.00058 1.89592 A38 1.94738 -0.00031 -0.00030 -0.00079 -0.00109 1.94629 D1 0.94407 -0.00004 -0.00116 -0.00149 -0.00265 0.94142 D2 3.13018 0.00003 -0.00065 -0.00109 -0.00174 3.12844 D3 -1.04797 -0.00004 -0.00110 -0.00148 -0.00258 -1.05055 D4 -1.17252 -0.00003 -0.00113 -0.00132 -0.00246 -1.17497 D5 1.01360 0.00005 -0.00062 -0.00092 -0.00154 1.01205 D6 3.11863 -0.00002 -0.00107 -0.00131 -0.00239 3.11625 D7 3.02934 -0.00004 -0.00111 -0.00156 -0.00268 3.02666 D8 -1.06773 0.00003 -0.00060 -0.00116 -0.00176 -1.06950 D9 1.03730 -0.00004 -0.00105 -0.00156 -0.00261 1.03470 D10 -1.11287 -0.00001 0.00031 -0.00148 -0.00117 -1.11404 D11 -3.11072 0.00000 0.00025 -0.00131 -0.00105 -3.11177 D12 1.02544 0.00000 0.00035 -0.00140 -0.00106 1.02438 D13 2.99342 -0.00001 -0.00012 -0.00148 -0.00161 2.99181 D14 0.99556 0.00000 -0.00019 -0.00131 -0.00149 0.99407 D15 -1.15146 0.00000 -0.00009 -0.00141 -0.00149 -1.15296 D16 0.94036 -0.00001 0.00009 -0.00143 -0.00134 0.93901 D17 -1.05750 0.00000 0.00003 -0.00126 -0.00123 -1.05873 D18 3.07866 0.00000 0.00012 -0.00135 -0.00123 3.07743 D19 -1.03863 -0.00006 0.00012 -0.00013 0.00000 -1.03863 D20 3.13183 -0.00005 0.00023 -0.00007 0.00016 3.13199 D21 1.04320 -0.00005 0.00016 0.00001 0.00017 1.04337 D22 1.14915 0.00003 0.00067 0.00031 0.00098 1.15013 D23 -0.96357 0.00005 0.00077 0.00037 0.00114 -0.96243 D24 -3.05221 0.00004 0.00071 0.00045 0.00116 -3.05105 D25 3.14016 0.00002 0.00060 0.00023 0.00083 3.14098 D26 1.02743 0.00003 0.00070 0.00029 0.00099 1.02842 D27 -1.06120 0.00003 0.00063 0.00037 0.00100 -1.06020 D28 -1.10702 0.00005 0.00029 -0.00080 -0.00051 -1.10753 D29 3.09265 -0.00002 0.00013 -0.00114 -0.00101 3.09164 D30 1.01207 -0.00006 0.00003 -0.00138 -0.00134 1.01072 D31 0.95706 0.00000 0.00062 -0.00334 -0.00271 0.95435 D32 -1.11547 -0.00005 0.00042 -0.00377 -0.00335 -1.11882 D33 3.07570 0.00000 0.00042 -0.00297 -0.00255 3.07315 D34 3.07617 0.00003 0.00070 -0.00317 -0.00248 3.07370 D35 1.00364 -0.00003 0.00049 -0.00361 -0.00312 1.00053 D36 -1.08837 0.00003 0.00049 -0.00280 -0.00232 -1.09069 D37 -1.16923 0.00000 0.00068 -0.00342 -0.00274 -1.17196 D38 3.04143 -0.00006 0.00048 -0.00385 -0.00338 3.03805 D39 0.94942 0.00000 0.00047 -0.00305 -0.00258 0.94684 D40 0.89223 -0.00001 -0.00001 -0.00053 -0.00053 0.89170 D41 3.05742 0.00000 0.00040 -0.00105 -0.00065 3.05677 D42 -1.13029 0.00003 0.00007 -0.00015 -0.00008 -1.13037 D43 3.04636 -0.00002 -0.00012 -0.00030 -0.00042 3.04594 D44 -1.07163 -0.00001 0.00028 -0.00082 -0.00054 -1.07217 D45 1.02384 0.00002 -0.00005 0.00008 0.00003 1.02388 D46 -1.23546 -0.00002 -0.00008 -0.00020 -0.00027 -1.23573 D47 0.92974 -0.00001 0.00033 -0.00072 -0.00039 0.92935 D48 3.02521 0.00002 0.00000 0.00018 0.00018 3.02539 D49 -1.23532 0.00006 -0.00098 0.00526 0.00427 -1.23105 D50 2.93793 0.00002 -0.00095 0.00506 0.00411 2.94204 D51 0.90922 0.00002 -0.00115 0.00536 0.00420 0.91343 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.012058 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy=-1.709261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.335403 -1.951425 -0.053491 2 6 0 -2.327108 -1.054825 -0.673450 3 1 0 -1.818964 -1.279437 -1.611520 4 1 0 -3.360165 -0.796692 -0.915193 5 6 0 -1.656616 0.098873 0.069310 6 6 0 -0.260754 -0.279407 0.569647 7 1 0 -0.381554 -1.083093 1.300480 8 1 0 0.138179 0.579205 1.112450 9 6 0 0.727645 -0.714587 -0.505327 10 1 0 0.820568 0.038327 -1.289494 11 1 0 0.391676 -1.635143 -0.987248 12 6 0 2.112469 -0.982869 0.045268 13 1 0 2.089746 -1.657094 0.901137 14 1 0 2.784192 -1.373571 -0.717635 15 6 0 -1.624195 1.353993 -0.799517 16 1 0 -1.078940 1.188561 -1.728583 17 1 0 -1.153473 2.175152 -0.259895 18 1 0 -2.640011 1.653820 -1.066663 19 8 0 -2.380652 0.372181 1.270354 20 1 0 -3.263233 0.662970 1.036274 21 8 0 2.722138 0.220580 0.573947 22 8 0 3.043845 1.049267 -0.375869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090097 0.000000 3 H 1.773620 1.090245 0.000000 4 H 1.768071 1.091915 1.758753 0.000000 5 C 2.163228 1.527177 2.179744 2.161796 0.000000 6 C 2.736442 2.533058 2.861044 3.475440 1.530315 7 H 2.530764 2.771711 3.253374 3.723353 2.130401 8 H 3.725871 3.455016 3.834707 4.271164 2.130763 9 C 3.334094 3.078237 2.833362 4.109126 2.583917 10 H 3.930263 3.388562 2.967716 4.279706 2.826031 11 H 2.899810 2.797682 2.324472 3.845062 2.884203 12 C 4.553177 4.497953 4.276572 5.559395 3.921320 13 H 4.536506 4.727647 4.661983 5.808689 4.220259 14 H 5.194734 5.121420 4.690090 6.174540 4.744276 15 C 3.462393 2.512446 2.762651 2.766301 1.526839 16 H 3.774141 2.775609 2.579216 3.131584 2.180264 17 H 4.297465 3.461386 3.768814 3.759091 2.161588 18 H 3.757273 2.754865 3.094348 2.558628 2.162258 19 O 2.674652 2.411968 3.368758 2.665019 1.428787 20 H 2.980523 2.598135 3.587432 2.438899 1.958174 21 O 5.539856 5.355141 5.258129 6.344035 4.409416 22 O 6.168013 5.776062 5.531420 6.686537 4.816198 6 7 8 9 10 6 C 0.000000 7 H 1.092987 0.000000 8 H 1.091328 1.751774 0.000000 9 C 1.523773 2.151060 2.153734 0.000000 10 H 2.174078 3.067678 2.554904 1.091070 0.000000 11 H 2.165089 2.477165 3.062079 1.092038 1.753797 12 C 2.530222 2.793878 2.734369 1.514222 2.119774 13 H 2.744587 2.568322 2.975617 2.172965 3.046987 14 H 3.482239 3.765517 3.763500 2.169959 2.485217 15 C 2.530134 3.448700 2.713278 3.145906 2.819205 16 H 2.847142 3.849933 3.150264 2.895182 2.263618 17 H 2.740428 3.694156 2.469564 3.456795 3.085924 18 H 3.475016 4.265523 3.690755 4.155184 3.825581 19 O 2.325838 2.472877 2.532252 3.741071 4.112430 20 H 3.181304 3.379736 3.403297 4.494586 4.740971 21 O 3.024508 3.443881 2.663726 2.453033 2.668631 22 O 3.685071 4.369263 3.298324 2.914228 2.607618 11 12 13 14 15 11 H 0.000000 12 C 2.110138 0.000000 13 H 2.539670 1.089774 0.000000 14 H 2.421827 1.088982 1.784114 0.000000 15 C 3.610251 4.487454 5.074665 5.184611 0.000000 16 H 3.268882 4.248146 5.005372 4.744505 1.089878 17 H 4.175509 4.553306 5.152918 5.320542 1.089529 18 H 4.473780 5.547485 6.099589 6.221648 1.092312 19 O 4.100234 4.850271 4.923285 5.803048 2.412581 20 H 4.768053 5.708683 5.835696 6.617783 2.556187 21 O 3.363345 1.448960 2.008141 2.052645 4.696981 22 O 3.822805 2.274729 3.140929 2.460563 4.697119 16 17 18 19 20 16 H 0.000000 17 H 1.770865 0.000000 18 H 1.758280 1.769874 0.000000 19 O 3.369652 2.664270 2.677968 0.000000 20 H 3.562558 2.901351 2.406768 0.958281 0.000000 21 O 4.548277 4.419954 5.787781 5.152322 6.019479 22 O 4.341266 4.347245 5.757507 5.709085 6.474767 21 22 21 O 0.000000 22 O 1.300910 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.326727 -1.949063 -0.069364 2 6 0 -2.314422 -1.048863 -0.684017 3 1 0 -1.803290 -1.268972 -1.621530 4 1 0 -3.346084 -0.787287 -0.928004 5 6 0 -1.644408 0.099141 0.067940 6 6 0 -0.251123 -0.284808 0.571133 7 1 0 -0.376157 -1.092524 1.296792 8 1 0 0.147492 0.569822 1.120415 9 6 0 0.740352 -0.715623 -0.502766 10 1 0 0.837605 0.041690 -1.282158 11 1 0 0.404358 -1.632676 -0.991303 12 6 0 2.122630 -0.989849 0.051288 13 1 0 2.095466 -1.669032 0.903097 14 1 0 2.796377 -1.377393 -0.711441 15 6 0 -1.606369 1.359266 -0.793384 16 1 0 -1.058044 1.198210 -1.721411 17 1 0 -1.136027 2.176321 -0.247240 18 1 0 -2.620617 1.662650 -1.062466 19 8 0 -2.372297 0.366829 1.267920 20 1 0 -3.253450 0.660719 1.032335 21 8 0 2.732700 0.209280 0.589238 22 8 0 3.059489 1.042885 -0.354519 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0107190 0.7541266 0.7219372 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.3937549909 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.3789289136 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000938 -0.000057 -0.000129 Ang= -0.11 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) = -462.045564135 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0059 = 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 0.000002886 0.000012875 0.000001544 2 6 0.000017425 -0.000003373 -0.000024572 3 1 0.000007664 0.000008201 0.000019789 4 1 0.000021783 0.000007449 0.000019857 5 6 -0.000028166 0.000022351 0.000060384 6 6 0.000024029 -0.000008892 -0.000025058 7 1 -0.000012665 0.000016572 -0.000027940 8 1 -0.000008677 -0.000009074 -0.000020906 9 6 -0.000017438 -0.000010213 -0.000018690 10 1 0.000005737 -0.000030211 0.000038440 11 1 0.000008096 0.000001428 0.000018779 12 6 -0.000042380 0.000030437 0.000018196 13 1 -0.000026773 -0.000011830 -0.000016008 14 1 -0.000003170 0.000002643 0.000025386 15 6 0.000011728 -0.000014036 -0.000017965 16 1 -0.000005173 -0.000002850 0.000019309 17 1 -0.000003147 -0.000016701 -0.000002054 18 1 0.000010582 -0.000016139 0.000007385 19 8 -0.000024837 -0.000013310 -0.000033595 20 1 0.000018364 0.000012719 0.000004039 21 8 -0.000026670 -0.000190384 0.000121167 22 8 0.000070800 0.000212337 -0.000167488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212337 RMS 0.000048150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274292 RMS 0.000032917 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.56D-06 DEPred=-1.71D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-02 DXNew= 5.4380D-01 4.3132D-02 Trust test= 9.15D-01 RLast= 1.44D-02 DXMaxT set to 3.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.00280 0.00286 0.00321 0.00452 Eigenvalues --- 0.00678 0.01098 0.03211 0.03540 0.04419 Eigenvalues --- 0.04788 0.04879 0.04961 0.05343 0.05429 Eigenvalues --- 0.05434 0.05600 0.05603 0.06482 0.06662 Eigenvalues --- 0.08446 0.08831 0.11735 0.12229 0.12518 Eigenvalues --- 0.14136 0.15937 0.15997 0.16000 0.16000 Eigenvalues --- 0.16011 0.16031 0.16086 0.16201 0.17071 Eigenvalues --- 0.21435 0.22137 0.23782 0.27457 0.28844 Eigenvalues --- 0.28974 0.29336 0.30482 0.32678 0.33932 Eigenvalues --- 0.33987 0.34020 0.34097 0.34136 0.34218 Eigenvalues --- 0.34250 0.34290 0.34326 0.34406 0.34538 Eigenvalues --- 0.35806 0.37769 0.39992 0.51458 0.56479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.94588185D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02535 -0.02319 -0.00229 0.00013 Iteration 1 RMS(Cart)= 0.00169646 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00001 0.00001 0.00001 0.00002 2.06001 R2 2.06027 -0.00001 0.00001 -0.00001 0.00000 2.06026 R3 2.06342 -0.00002 0.00001 -0.00001 0.00000 2.06342 R4 2.88595 -0.00005 0.00001 -0.00011 -0.00010 2.88585 R5 2.89188 -0.00005 0.00001 -0.00008 -0.00007 2.89181 R6 2.88531 -0.00005 0.00001 -0.00011 -0.00010 2.88521 R7 2.70002 -0.00002 -0.00002 -0.00022 -0.00024 2.69977 R8 2.06545 -0.00003 0.00001 -0.00004 -0.00003 2.06542 R9 2.06231 -0.00002 0.00001 -0.00001 0.00000 2.06231 R10 2.87951 -0.00003 0.00001 -0.00008 -0.00007 2.87944 R11 2.06182 -0.00005 0.00001 -0.00010 -0.00009 2.06173 R12 2.06365 -0.00001 0.00001 0.00000 0.00000 2.06366 R13 2.86146 -0.00004 0.00001 -0.00009 -0.00008 2.86138 R14 2.05937 -0.00001 0.00001 0.00002 0.00002 2.05940 R15 2.05788 -0.00002 0.00001 0.00002 0.00004 2.05792 R16 2.73814 0.00002 -0.00001 -0.00004 -0.00005 2.73809 R17 2.05957 -0.00002 0.00001 -0.00003 -0.00002 2.05955 R18 2.05891 -0.00001 0.00001 0.00000 0.00001 2.05892 R19 2.06417 -0.00002 0.00001 0.00001 0.00002 2.06419 R20 1.81089 -0.00001 0.00001 0.00004 0.00005 1.81094 R21 2.45836 0.00027 0.00001 0.00048 0.00049 2.45886 A1 1.90015 0.00001 0.00000 0.00007 0.00007 1.90022 A2 1.88931 0.00001 0.00000 0.00005 0.00005 1.88936 A3 1.92633 0.00000 -0.00001 -0.00008 -0.00009 1.92624 A4 1.87462 0.00002 0.00001 0.00019 0.00020 1.87482 A5 1.94925 -0.00002 -0.00001 -0.00012 -0.00012 1.94913 A6 1.92246 -0.00002 0.00000 -0.00010 -0.00009 1.92237 A7 1.95276 -0.00002 0.00001 -0.00020 -0.00019 1.95257 A8 1.93218 0.00001 -0.00001 -0.00018 -0.00018 1.93200 A9 1.90801 0.00000 0.00000 0.00014 0.00013 1.90815 A10 1.94967 -0.00001 0.00001 -0.00012 -0.00011 1.94956 A11 1.80768 0.00002 -0.00001 0.00032 0.00031 1.80799 A12 1.90906 0.00000 0.00000 0.00010 0.00009 1.90915 A13 1.87504 0.00000 0.00000 -0.00008 -0.00008 1.87496 A14 1.87714 0.00000 0.00000 -0.00002 -0.00002 1.87712 A15 2.01707 -0.00001 0.00000 -0.00008 -0.00008 2.01698 A16 1.86120 0.00001 0.00000 0.00013 0.00013 1.86133 A17 1.91071 0.00000 0.00000 -0.00001 -0.00001 1.91071 A18 1.91608 0.00001 0.00000 0.00007 0.00007 1.91615 A19 1.94464 0.00000 0.00000 0.00006 0.00007 1.94470 A20 1.93105 0.00000 0.00001 0.00003 0.00004 1.93109 A21 1.96850 0.00001 -0.00001 -0.00007 -0.00008 1.96842 A22 1.86579 0.00001 0.00000 0.00014 0.00014 1.86594 A23 1.88148 -0.00001 0.00001 -0.00005 -0.00003 1.88145 A24 1.86761 0.00000 -0.00001 -0.00011 -0.00013 1.86749 A25 1.95640 -0.00004 0.00001 -0.00021 -0.00020 1.95620 A26 1.95299 0.00000 -0.00001 -0.00009 -0.00011 1.95288 A27 1.95015 0.00005 0.00001 0.00036 0.00037 1.95052 A28 1.91887 0.00001 0.00000 -0.00014 -0.00014 1.91873 A29 1.80912 0.00001 -0.00002 0.00011 0.00009 1.80921 A30 1.86927 -0.00003 0.00002 -0.00001 0.00001 1.86928 A31 1.95080 0.00000 0.00000 -0.00003 -0.00003 1.95077 A32 1.92506 -0.00001 -0.00001 -0.00009 -0.00010 1.92496 A33 1.92310 -0.00001 0.00000 -0.00009 -0.00008 1.92302 A34 1.89701 0.00001 0.00000 0.00004 0.00004 1.89705 A35 1.87385 0.00001 0.00000 0.00009 0.00009 1.87394 A36 1.89235 0.00001 0.00000 0.00008 0.00008 1.89243 A37 1.89592 0.00000 -0.00001 -0.00001 -0.00003 1.89590 A38 1.94629 0.00012 -0.00003 0.00038 0.00035 1.94664 D1 0.94142 0.00001 -0.00004 0.00014 0.00010 0.94152 D2 3.12844 -0.00001 -0.00003 -0.00031 -0.00033 3.12811 D3 -1.05055 -0.00001 -0.00004 -0.00021 -0.00025 -1.05080 D4 -1.17497 0.00001 -0.00003 0.00019 0.00016 -1.17482 D5 1.01205 -0.00001 -0.00002 -0.00026 -0.00028 1.01177 D6 3.11625 0.00000 -0.00003 -0.00016 -0.00019 3.11605 D7 3.02666 0.00001 -0.00004 0.00009 0.00005 3.02672 D8 -1.06950 -0.00001 -0.00003 -0.00036 -0.00038 -1.06988 D9 1.03470 -0.00001 -0.00004 -0.00026 -0.00030 1.03440 D10 -1.11404 -0.00001 -0.00003 -0.00172 -0.00175 -1.11579 D11 -3.11177 -0.00001 -0.00003 -0.00183 -0.00186 -3.11363 D12 1.02438 -0.00001 -0.00003 -0.00184 -0.00188 1.02251 D13 2.99181 0.00001 -0.00003 -0.00124 -0.00127 2.99054 D14 0.99407 0.00000 -0.00003 -0.00135 -0.00138 0.99269 D15 -1.15296 0.00000 -0.00003 -0.00136 -0.00140 -1.15436 D16 0.93901 0.00000 -0.00003 -0.00147 -0.00151 0.93750 D17 -1.05873 0.00000 -0.00003 -0.00158 -0.00161 -1.06034 D18 3.07743 0.00000 -0.00003 -0.00160 -0.00163 3.07580 D19 -1.03863 0.00001 -0.00001 -0.00017 -0.00018 -1.03881 D20 3.13199 0.00001 -0.00001 -0.00014 -0.00015 3.13184 D21 1.04337 0.00001 -0.00001 -0.00013 -0.00013 1.04324 D22 1.15013 -0.00002 0.00000 -0.00066 -0.00066 1.14947 D23 -0.96243 -0.00002 0.00001 -0.00063 -0.00063 -0.96306 D24 -3.05105 -0.00002 0.00001 -0.00062 -0.00061 -3.05166 D25 3.14098 0.00000 0.00000 -0.00029 -0.00029 3.14069 D26 1.02842 0.00000 0.00000 -0.00026 -0.00026 1.02816 D27 -1.06020 0.00001 0.00000 -0.00025 -0.00024 -1.06044 D28 -1.10753 -0.00002 -0.00002 -0.00100 -0.00102 -1.10855 D29 3.09164 -0.00001 -0.00003 -0.00100 -0.00103 3.09062 D30 1.01072 -0.00001 -0.00003 -0.00107 -0.00111 1.00961 D31 0.95435 0.00000 -0.00007 -0.00133 -0.00141 0.95294 D32 -1.11882 0.00000 -0.00009 -0.00157 -0.00165 -1.12047 D33 3.07315 0.00000 -0.00007 -0.00140 -0.00146 3.07169 D34 3.07370 0.00000 -0.00007 -0.00150 -0.00157 3.07212 D35 1.00053 -0.00001 -0.00008 -0.00173 -0.00182 0.99871 D36 -1.09069 -0.00001 -0.00006 -0.00157 -0.00163 -1.09232 D37 -1.17196 0.00001 -0.00007 -0.00131 -0.00138 -1.17334 D38 3.03805 0.00000 -0.00009 -0.00154 -0.00163 3.03643 D39 0.94684 0.00000 -0.00007 -0.00137 -0.00144 0.94540 D40 0.89170 0.00001 -0.00002 0.00004 0.00002 0.89172 D41 3.05677 -0.00001 -0.00002 -0.00038 -0.00040 3.05637 D42 -1.13037 -0.00001 0.00000 -0.00020 -0.00021 -1.13058 D43 3.04594 0.00001 -0.00001 0.00004 0.00003 3.04597 D44 -1.07217 -0.00001 -0.00002 -0.00038 -0.00040 -1.07256 D45 1.02388 -0.00001 0.00000 -0.00020 -0.00020 1.02367 D46 -1.23573 0.00001 -0.00001 0.00012 0.00011 -1.23562 D47 0.92935 -0.00001 -0.00001 -0.00030 -0.00031 0.92903 D48 3.02539 -0.00001 0.00000 -0.00012 -0.00012 3.02527 D49 -1.23105 0.00000 0.00012 0.00232 0.00244 -1.22861 D50 2.94204 0.00002 0.00012 0.00231 0.00242 2.94447 D51 0.91343 0.00002 0.00012 0.00242 0.00254 0.91597 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006436 0.001800 NO RMS Displacement 0.001697 0.001200 NO Predicted change in Energy=-2.672697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.334678 -1.951398 -0.055258 2 6 0 -2.326334 -1.054282 -0.674492 3 1 0 -1.817539 -1.277870 -1.612451 4 1 0 -3.359333 -0.796120 -0.916440 5 6 0 -1.656532 0.098880 0.069612 6 6 0 -0.260837 -0.279714 0.570071 7 1 0 -0.382027 -1.082905 1.301362 8 1 0 0.138537 0.579086 1.112250 9 6 0 0.727138 -0.716091 -0.504753 10 1 0 0.819274 0.035550 -1.290167 11 1 0 0.391515 -1.637715 -0.984877 12 6 0 2.112354 -0.982690 0.045557 13 1 0 2.090231 -1.655557 0.902524 14 1 0 2.783718 -1.374652 -0.717044 15 6 0 -1.623690 1.354465 -0.798432 16 1 0 -1.077597 1.189682 -1.727108 17 1 0 -1.153598 2.175366 -0.257858 18 1 0 -2.639399 1.654145 -1.066192 19 8 0 -2.381252 0.371271 1.270300 20 1 0 -3.263431 0.663054 1.035835 21 8 0 2.722155 0.221718 0.571816 22 8 0 3.040715 1.050568 -0.379274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090108 0.000000 3 H 1.773675 1.090244 0.000000 4 H 1.768111 1.091913 1.758876 0.000000 5 C 2.163125 1.527124 2.179610 2.161679 0.000000 6 C 2.736125 2.532819 2.860602 3.475208 1.530280 7 H 2.531312 2.772210 3.254076 3.723606 2.130301 8 H 3.726018 3.454841 3.833864 4.271050 2.130719 9 C 3.332078 3.076829 2.831602 4.107936 2.583787 10 H 3.926878 3.385504 2.963397 4.276927 2.825354 11 H 2.897364 2.797041 2.324491 3.844714 2.884823 12 C 4.552433 4.497282 4.275532 5.558741 3.921081 13 H 4.537035 4.728061 4.662447 5.809046 4.220192 14 H 5.193128 5.120262 4.688570 6.173454 4.744043 15 C 3.462158 2.512197 2.762136 2.766117 1.526786 16 H 3.773820 2.775378 2.578658 3.131599 2.180188 17 H 4.297228 3.461144 3.768366 3.758820 2.161475 18 H 3.756964 2.754454 3.093634 2.558228 2.162159 19 O 2.674708 2.411935 3.368633 2.664822 1.428658 20 H 2.981346 2.598579 3.587647 2.439214 1.958061 21 O 5.539604 5.354316 5.256292 6.343138 4.409104 22 O 6.165358 5.772588 5.526752 6.682771 4.813662 6 7 8 9 10 6 C 0.000000 7 H 1.092973 0.000000 8 H 1.091327 1.751846 0.000000 9 C 1.523735 2.151011 2.153749 0.000000 10 H 2.174055 3.067586 2.555473 1.091022 0.000000 11 H 2.165085 2.476503 3.062049 1.092040 1.753851 12 C 2.530084 2.794463 2.733666 1.514179 2.119676 13 H 2.744265 2.568864 2.974344 2.172797 3.046813 14 H 3.482079 3.765770 3.763030 2.169860 2.485192 15 C 2.529963 3.448425 2.712446 3.146402 2.819470 16 H 2.846622 3.849688 3.148614 2.895374 2.262975 17 H 2.740421 3.693618 2.468789 3.458128 3.088155 18 H 3.474871 4.265265 3.690297 4.155335 3.825237 19 O 2.325997 2.472345 2.533279 3.741023 4.112427 20 H 3.181402 3.379551 3.403862 4.494452 4.740520 21 O 3.024843 3.445319 2.663618 2.453279 2.668819 22 O 3.683905 4.369372 3.296905 2.913670 2.606682 11 12 13 14 15 11 H 0.000000 12 C 2.110008 0.000000 13 H 2.539337 1.089785 0.000000 14 H 2.421481 1.089002 1.784050 0.000000 15 C 3.612334 4.486941 5.074120 5.184588 0.000000 16 H 3.271601 4.247037 5.004547 4.744027 1.089868 17 H 4.177980 4.553221 5.152173 5.321272 1.089534 18 H 4.475422 5.546895 6.099129 6.221392 1.092323 19 O 4.100010 4.850329 4.923154 5.802990 2.412513 20 H 4.768170 5.708606 5.835703 6.617617 2.555648 21 O 3.363430 1.448932 2.008198 2.052644 4.695430 22 O 3.822549 2.275187 3.141583 2.462078 4.693051 16 17 18 19 20 16 H 0.000000 17 H 1.770889 0.000000 18 H 1.758341 1.769938 0.000000 19 O 3.369535 2.664049 2.677984 0.000000 20 H 3.562172 2.900366 2.406282 0.958307 0.000000 21 O 4.545340 4.418887 5.786292 5.153154 6.019745 22 O 4.335494 4.344212 5.753248 5.707912 6.472632 21 22 21 O 0.000000 22 O 1.301171 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.325817 -1.948858 -0.073951 2 6 0 -2.313139 -1.047426 -0.686810 3 1 0 -1.800987 -1.265452 -1.624251 4 1 0 -3.344621 -0.785447 -0.931117 5 6 0 -1.644036 0.099093 0.068109 6 6 0 -0.251156 -0.285877 0.571541 7 1 0 -0.376946 -1.093945 1.296656 8 1 0 0.147747 0.568264 1.121371 9 6 0 0.740296 -0.716707 -0.502319 10 1 0 0.837147 0.040252 -1.282038 11 1 0 0.404764 -1.634238 -0.990280 12 6 0 2.122720 -0.990016 0.051708 13 1 0 2.095750 -1.668850 0.903817 14 1 0 2.796385 -1.377978 -0.710909 15 6 0 -1.605122 1.360687 -0.790926 16 1 0 -1.055591 1.201322 -1.718520 17 1 0 -1.135571 2.176796 -0.242681 18 1 0 -2.619125 1.664328 -1.060682 19 8 0 -2.373079 0.364515 1.267739 20 1 0 -3.253705 0.659752 1.031763 21 8 0 2.732812 0.209405 0.588907 22 8 0 3.056916 1.044272 -0.355021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0096702 0.7545243 0.7222222 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4215778916 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4067493053 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000531 0.000062 -0.000055 Ang= -0.06 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) = -462.045564326 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0059 = 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 -0.000004708 0.000008402 -0.000011465 2 6 -0.000007103 -0.000023254 -0.000003640 3 1 -0.000011919 0.000001527 0.000018069 4 1 0.000021926 -0.000006209 0.000009785 5 6 0.000009619 -0.000002536 -0.000028898 6 6 -0.000005221 0.000007663 0.000004234 7 1 -0.000002780 0.000014526 -0.000015797 8 1 0.000002061 -0.000015844 -0.000010545 9 6 0.000004991 -0.000006243 0.000003676 10 1 -0.000002685 -0.000016426 0.000011626 11 1 0.000003727 0.000015997 0.000014804 12 6 -0.000003237 0.000005793 -0.000041673 13 1 -0.000000290 0.000015273 -0.000007093 14 1 -0.000003050 0.000006138 0.000024636 15 6 0.000004180 0.000016517 -0.000001079 16 1 -0.000007340 0.000005535 0.000015058 17 1 -0.000007831 -0.000009500 -0.000014228 18 1 0.000020463 -0.000006793 -0.000001209 19 8 -0.000058802 0.000004036 0.000007845 20 1 0.000042293 0.000003286 0.000015740 21 8 0.000012119 -0.000013502 0.000021025 22 8 -0.000006414 -0.000004388 -0.000010870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058802 RMS 0.000015295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042151 RMS 0.000009972 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.92D-07 DEPred=-2.67D-07 R= 7.17D-01 Trust test= 7.17D-01 RLast= 8.38D-03 DXMaxT set to 3.23D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00192 0.00256 0.00289 0.00323 0.00452 Eigenvalues --- 0.00639 0.01070 0.03211 0.03541 0.04464 Eigenvalues --- 0.04792 0.04873 0.05049 0.05395 0.05430 Eigenvalues --- 0.05440 0.05602 0.05604 0.06517 0.06661 Eigenvalues --- 0.08467 0.08841 0.11798 0.12240 0.12529 Eigenvalues --- 0.14140 0.15949 0.15986 0.16000 0.16000 Eigenvalues --- 0.16010 0.16045 0.16118 0.16470 0.17178 Eigenvalues --- 0.21274 0.22140 0.24009 0.27539 0.28844 Eigenvalues --- 0.29012 0.29628 0.30752 0.32993 0.33968 Eigenvalues --- 0.34010 0.34029 0.34103 0.34187 0.34211 Eigenvalues --- 0.34252 0.34292 0.34326 0.34435 0.34663 Eigenvalues --- 0.35699 0.37820 0.41060 0.54833 0.55715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.23002557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12037 -0.09290 -0.02193 -0.00399 -0.00155 Iteration 1 RMS(Cart)= 0.00089100 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 -0.00001 0.00001 -0.00004 -0.00003 2.05998 R2 2.06026 -0.00002 0.00001 -0.00006 -0.00006 2.06021 R3 2.06342 -0.00002 0.00001 -0.00007 -0.00006 2.06335 R4 2.88585 0.00001 0.00001 0.00004 0.00004 2.88589 R5 2.89181 -0.00001 0.00001 -0.00002 0.00000 2.89181 R6 2.88521 0.00000 0.00001 0.00001 0.00002 2.88522 R7 2.69977 0.00003 -0.00006 0.00004 -0.00002 2.69976 R8 2.06542 -0.00002 0.00001 -0.00006 -0.00006 2.06536 R9 2.06231 -0.00002 0.00001 -0.00005 -0.00004 2.06227 R10 2.87944 -0.00001 0.00000 -0.00003 -0.00003 2.87941 R11 2.06173 -0.00002 0.00000 -0.00006 -0.00007 2.06167 R12 2.06366 -0.00002 0.00001 -0.00007 -0.00006 2.06360 R13 2.86138 -0.00001 0.00001 -0.00003 -0.00003 2.86136 R14 2.05940 -0.00002 0.00001 -0.00005 -0.00004 2.05936 R15 2.05792 -0.00002 0.00002 -0.00005 -0.00003 2.05788 R16 2.73809 -0.00001 -0.00003 -0.00004 -0.00007 2.73801 R17 2.05955 -0.00002 0.00000 -0.00006 -0.00005 2.05950 R18 2.05892 -0.00002 0.00001 -0.00005 -0.00004 2.05888 R19 2.06419 -0.00002 0.00001 -0.00006 -0.00004 2.06415 R20 1.81094 -0.00004 0.00002 -0.00008 -0.00006 1.81088 R21 2.45886 0.00000 0.00005 0.00004 0.00009 2.45895 A1 1.90022 -0.00001 0.00001 -0.00001 0.00000 1.90023 A2 1.88936 0.00000 0.00000 -0.00004 -0.00004 1.88932 A3 1.92624 0.00001 -0.00002 0.00007 0.00005 1.92629 A4 1.87482 0.00000 0.00003 0.00001 0.00004 1.87485 A5 1.94913 0.00000 -0.00002 0.00001 0.00000 1.94913 A6 1.92237 0.00000 -0.00001 -0.00005 -0.00005 1.92231 A7 1.95257 0.00000 -0.00002 0.00000 -0.00001 1.95255 A8 1.93200 0.00001 -0.00004 0.00009 0.00005 1.93205 A9 1.90815 0.00000 0.00002 -0.00001 0.00001 1.90816 A10 1.94956 -0.00001 -0.00001 -0.00008 -0.00009 1.94947 A11 1.80799 0.00000 0.00004 -0.00001 0.00002 1.80802 A12 1.90915 0.00000 0.00001 0.00000 0.00001 1.90916 A13 1.87496 -0.00001 -0.00001 -0.00004 -0.00005 1.87491 A14 1.87712 0.00000 0.00000 0.00004 0.00004 1.87716 A15 2.01698 0.00001 0.00000 0.00006 0.00005 2.01704 A16 1.86133 0.00000 0.00001 0.00002 0.00002 1.86135 A17 1.91071 0.00000 0.00000 -0.00001 -0.00001 1.91069 A18 1.91615 -0.00001 0.00001 -0.00007 -0.00006 1.91609 A19 1.94470 0.00000 0.00001 0.00001 0.00002 1.94473 A20 1.93109 -0.00001 0.00001 -0.00005 -0.00004 1.93105 A21 1.96842 0.00001 -0.00002 0.00005 0.00003 1.96844 A22 1.86594 0.00000 0.00002 0.00001 0.00002 1.86596 A23 1.88145 -0.00001 0.00001 -0.00001 0.00000 1.88144 A24 1.86749 0.00000 -0.00003 0.00000 -0.00003 1.86745 A25 1.95620 -0.00001 -0.00002 -0.00006 -0.00008 1.95612 A26 1.95288 0.00001 -0.00003 0.00011 0.00008 1.95296 A27 1.95052 0.00002 0.00007 0.00012 0.00019 1.95071 A28 1.91873 0.00000 -0.00003 -0.00004 -0.00007 1.91866 A29 1.80921 -0.00001 -0.00001 -0.00012 -0.00013 1.80909 A30 1.86928 -0.00001 0.00002 -0.00003 0.00000 1.86927 A31 1.95077 0.00000 0.00000 0.00001 0.00001 1.95078 A32 1.92496 0.00001 -0.00001 0.00003 0.00002 1.92498 A33 1.92302 0.00000 -0.00001 0.00001 0.00000 1.92302 A34 1.89705 -0.00001 0.00001 -0.00004 -0.00003 1.89702 A35 1.87394 0.00000 0.00001 -0.00002 -0.00001 1.87393 A36 1.89243 0.00000 0.00001 0.00000 0.00001 1.89244 A37 1.89590 0.00001 0.00000 0.00007 0.00007 1.89597 A38 1.94664 -0.00003 0.00004 -0.00012 -0.00008 1.94656 D1 0.94152 0.00000 -0.00001 -0.00026 -0.00027 0.94125 D2 3.12811 0.00000 -0.00006 -0.00029 -0.00035 3.12776 D3 -1.05080 0.00000 -0.00006 -0.00024 -0.00030 -1.05110 D4 -1.17482 0.00000 0.00000 -0.00031 -0.00031 -1.17513 D5 1.01177 0.00000 -0.00005 -0.00034 -0.00039 1.01138 D6 3.11605 0.00000 -0.00005 -0.00029 -0.00034 3.11571 D7 3.02672 0.00000 -0.00002 -0.00029 -0.00032 3.02640 D8 -1.06988 0.00000 -0.00007 -0.00033 -0.00040 -1.07028 D9 1.03440 0.00000 -0.00007 -0.00028 -0.00035 1.03405 D10 -1.11579 0.00000 -0.00026 -0.00008 -0.00034 -1.11613 D11 -3.11363 0.00000 -0.00027 -0.00010 -0.00037 -3.11400 D12 1.02251 0.00001 -0.00027 -0.00008 -0.00036 1.02215 D13 2.99054 0.00000 -0.00020 -0.00014 -0.00034 2.99020 D14 0.99269 -0.00001 -0.00020 -0.00016 -0.00036 0.99233 D15 -1.15436 0.00000 -0.00021 -0.00015 -0.00036 -1.15471 D16 0.93750 0.00000 -0.00023 -0.00009 -0.00032 0.93719 D17 -1.06034 0.00000 -0.00023 -0.00011 -0.00034 -1.06068 D18 3.07580 0.00000 -0.00024 -0.00010 -0.00034 3.07546 D19 -1.03881 0.00000 -0.00002 -0.00063 -0.00065 -1.03946 D20 3.13184 0.00000 -0.00002 -0.00062 -0.00063 3.13121 D21 1.04324 0.00000 -0.00001 -0.00065 -0.00066 1.04258 D22 1.14947 0.00000 -0.00007 -0.00062 -0.00069 1.14878 D23 -0.96306 0.00000 -0.00007 -0.00060 -0.00067 -0.96373 D24 -3.05166 0.00000 -0.00006 -0.00063 -0.00070 -3.05236 D25 3.14069 0.00000 -0.00003 -0.00068 -0.00071 3.13999 D26 1.02816 0.00000 -0.00002 -0.00066 -0.00069 1.02747 D27 -1.06044 0.00000 -0.00002 -0.00070 -0.00071 -1.06116 D28 -1.10855 -0.00001 -0.00015 -0.00095 -0.00110 -1.10965 D29 3.09062 -0.00001 -0.00016 -0.00094 -0.00110 3.08951 D30 1.00961 0.00000 -0.00017 -0.00085 -0.00102 1.00860 D31 0.95294 0.00000 -0.00028 -0.00087 -0.00115 0.95179 D32 -1.12047 0.00000 -0.00032 -0.00085 -0.00117 -1.12164 D33 3.07169 0.00000 -0.00028 -0.00084 -0.00112 3.07057 D34 3.07212 0.00000 -0.00030 -0.00089 -0.00119 3.07093 D35 0.99871 0.00000 -0.00033 -0.00087 -0.00121 0.99750 D36 -1.09232 0.00000 -0.00029 -0.00087 -0.00116 -1.09347 D37 -1.17334 -0.00001 -0.00029 -0.00091 -0.00120 -1.17454 D38 3.03643 0.00000 -0.00032 -0.00089 -0.00122 3.03521 D39 0.94540 0.00000 -0.00028 -0.00089 -0.00117 0.94424 D40 0.89172 0.00000 -0.00001 -0.00005 -0.00006 0.89166 D41 3.05637 0.00000 -0.00009 -0.00006 -0.00015 3.05622 D42 -1.13058 0.00000 -0.00003 0.00006 0.00003 -1.13055 D43 3.04597 0.00000 0.00000 -0.00002 -0.00002 3.04595 D44 -1.07256 0.00000 -0.00008 -0.00003 -0.00011 -1.07267 D45 1.02367 0.00000 -0.00002 0.00010 0.00008 1.02375 D46 -1.23562 0.00000 0.00001 -0.00002 -0.00001 -1.23562 D47 0.92903 0.00000 -0.00007 -0.00003 -0.00010 0.92894 D48 3.02527 0.00000 -0.00001 0.00009 0.00008 3.02536 D49 -1.22861 0.00000 0.00047 0.00054 0.00100 -1.22761 D50 2.94447 0.00000 0.00046 0.00062 0.00108 2.94555 D51 0.91597 0.00001 0.00049 0.00073 0.00122 0.91719 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-5.281312D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.334736 -1.951495 -0.056127 2 6 0 -2.326385 -1.054099 -0.674927 3 1 0 -1.817680 -1.277260 -1.613002 4 1 0 -3.359370 -0.795791 -0.916634 5 6 0 -1.656513 0.098752 0.069644 6 6 0 -0.260953 -0.280219 0.570187 7 1 0 -0.382455 -1.083355 1.301443 8 1 0 0.138661 0.578441 1.112366 9 6 0 0.727008 -0.716894 -0.504507 10 1 0 0.818576 0.034149 -1.290512 11 1 0 0.391763 -1.639057 -0.983788 12 6 0 2.112481 -0.982364 0.045664 13 1 0 2.090819 -1.654545 0.903157 14 1 0 2.783879 -1.374691 -0.716696 15 6 0 -1.623214 1.354617 -0.797996 16 1 0 -1.076402 1.190219 -1.726285 17 1 0 -1.153663 2.175422 -0.256848 18 1 0 -2.638745 1.654204 -1.066439 19 8 0 -2.381378 0.370920 1.270282 20 1 0 -3.263138 0.663862 1.035810 21 8 0 2.721977 0.222572 0.570963 22 8 0 3.038861 1.051399 -0.380772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090094 0.000000 3 H 1.773640 1.090214 0.000000 4 H 1.768050 1.091880 1.758849 0.000000 5 C 2.163173 1.527148 2.179606 2.161636 0.000000 6 C 2.736057 2.532827 2.860735 3.475146 1.530279 7 H 2.531415 2.772321 3.254452 3.723517 2.130242 8 H 3.726077 3.454860 3.833866 4.271016 2.130733 9 C 3.331601 3.076681 2.831644 4.107865 2.583816 10 H 3.925540 3.384377 2.962032 4.275958 2.824936 11 H 2.896889 2.797481 2.325606 3.845335 2.885331 12 C 4.552726 4.497548 4.276015 5.558955 3.921059 13 H 4.538054 4.728909 4.663664 5.809789 4.220343 14 H 5.193194 5.120481 4.689051 6.173703 4.744096 15 C 3.462227 2.512271 2.762034 2.766328 1.526795 16 H 3.774017 2.775747 2.578911 3.132365 2.180181 17 H 4.297286 3.461195 3.768433 3.758799 2.161484 18 H 3.756890 2.754224 3.092953 2.558167 2.162150 19 O 2.674911 2.411958 3.368617 2.664636 1.428649 20 H 2.982340 2.599137 3.587967 2.439648 1.958078 21 O 5.539869 5.354259 5.256204 6.342932 4.408835 22 O 6.164277 5.771093 5.525127 6.681064 4.812167 6 7 8 9 10 6 C 0.000000 7 H 1.092943 0.000000 8 H 1.091305 1.751821 0.000000 9 C 1.523719 2.150968 2.153677 0.000000 10 H 2.174031 3.067495 2.555849 1.090987 0.000000 11 H 2.165021 2.475985 3.061898 1.092009 1.753814 12 C 2.530083 2.794976 2.733118 1.514166 2.119636 13 H 2.744170 2.569431 2.973368 2.172714 3.046715 14 H 3.482088 3.766090 3.762628 2.169894 2.485259 15 C 2.529895 3.448309 2.712220 3.146559 2.819317 16 H 2.846214 3.849395 3.147792 2.895187 2.262154 17 H 2.740637 3.693597 2.468845 3.458866 3.089214 18 H 3.474829 4.265201 3.690317 4.155258 3.824638 19 O 2.326009 2.472161 2.533496 3.741027 4.112273 20 H 3.181385 3.379595 3.403732 4.494478 4.740116 21 O 3.025007 3.446236 2.663321 2.453392 2.668994 22 O 3.683246 4.369488 3.296105 2.913217 2.606164 11 12 13 14 15 11 H 0.000000 12 C 2.109950 0.000000 13 H 2.539211 1.089766 0.000000 14 H 2.421455 1.088985 1.783977 0.000000 15 C 3.613410 4.486498 5.073757 5.184419 0.000000 16 H 3.272860 4.246045 5.003792 4.743396 1.089839 17 H 4.179358 4.553112 5.151788 5.321560 1.089514 18 H 4.476201 5.546387 6.098844 6.221043 1.092299 19 O 4.100140 4.850345 4.923194 5.803027 2.412519 20 H 4.768701 5.708566 5.835877 6.617657 2.555257 21 O 3.363452 1.448895 2.008054 2.052596 4.694279 22 O 3.822212 2.275131 3.141559 2.462474 4.690518 16 17 18 19 20 16 H 0.000000 17 H 1.770830 0.000000 18 H 1.758292 1.769908 0.000000 19 O 3.369515 2.663764 2.678306 0.000000 20 H 3.562027 2.899252 2.406262 0.958276 0.000000 21 O 4.543278 4.418085 5.785153 5.153182 6.019337 22 O 4.331867 4.342355 5.750541 5.706840 6.470864 21 22 21 O 0.000000 22 O 1.301218 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.325893 -1.948732 -0.075909 2 6 0 -2.313009 -1.046740 -0.687914 3 1 0 -1.800815 -1.263962 -1.625485 4 1 0 -3.344407 -0.784390 -0.932026 5 6 0 -1.643833 0.099041 0.068109 6 6 0 -0.251216 -0.286696 0.571672 7 1 0 -0.377526 -1.095028 1.296359 8 1 0 0.147932 0.567007 1.121962 9 6 0 0.740350 -0.717438 -0.502097 10 1 0 0.836845 0.039277 -1.282048 11 1 0 0.405168 -1.635253 -0.989697 12 6 0 2.122912 -0.990028 0.051901 13 1 0 2.096186 -1.668572 0.904224 14 1 0 2.796691 -1.378081 -0.710546 15 6 0 -1.604182 1.361302 -0.789928 16 1 0 -1.053799 1.202686 -1.717112 17 1 0 -1.135174 2.177006 -0.240658 18 1 0 -2.617926 1.665093 -1.060393 19 8 0 -2.373190 0.363767 1.267691 20 1 0 -3.253322 0.660369 1.031710 21 8 0 2.732750 0.209612 0.588797 22 8 0 3.055428 1.044864 -0.355344 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0090247 0.7547447 0.7223818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4360348827 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4212057637 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000201 0.000020 -0.000008 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045564344 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0059 = 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 -0.000001447 0.000003629 -0.000002186 2 6 0.000000645 -0.000001247 0.000011625 3 1 0.000001572 -0.000002979 0.000001020 4 1 0.000003991 -0.000002104 0.000002250 5 6 0.000022645 0.000001050 -0.000038835 6 6 -0.000005133 0.000008454 0.000007359 7 1 0.000000874 0.000003229 0.000000269 8 1 -0.000001003 -0.000001298 -0.000001294 9 6 0.000008425 -0.000002671 0.000005441 10 1 -0.000001715 -0.000003225 -0.000003429 11 1 -0.000003415 0.000001971 -0.000000536 12 6 -0.000007472 -0.000021152 -0.000008866 13 1 0.000000636 -0.000001381 0.000000949 14 1 -0.000002222 0.000004159 0.000007693 15 6 -0.000008090 -0.000000548 0.000006018 16 1 -0.000002310 0.000001632 -0.000000255 17 1 0.000000284 -0.000004654 -0.000003987 18 1 0.000003877 0.000000307 -0.000005200 19 8 -0.000029427 -0.000005149 0.000022749 20 1 0.000014718 0.000007904 0.000002293 21 8 0.000009602 0.000033867 -0.000025945 22 8 -0.000005033 -0.000019796 0.000022864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038835 RMS 0.000010966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031357 RMS 0.000005276 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.78D-08 DEPred=-5.28D-08 R= 3.37D-01 Trust test= 3.37D-01 RLast= 5.11D-03 DXMaxT set to 3.23D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00135 0.00288 0.00319 0.00329 0.00452 Eigenvalues --- 0.00631 0.00986 0.03224 0.03538 0.04497 Eigenvalues --- 0.04845 0.04918 0.05066 0.05398 0.05427 Eigenvalues --- 0.05446 0.05597 0.05604 0.06507 0.06708 Eigenvalues --- 0.08465 0.08843 0.11770 0.12227 0.12578 Eigenvalues --- 0.14078 0.15933 0.15977 0.16000 0.16002 Eigenvalues --- 0.16033 0.16121 0.16223 0.16466 0.17070 Eigenvalues --- 0.21638 0.22465 0.24243 0.27623 0.28849 Eigenvalues --- 0.29104 0.29720 0.31181 0.33174 0.33970 Eigenvalues --- 0.34015 0.34046 0.34122 0.34151 0.34240 Eigenvalues --- 0.34253 0.34293 0.34324 0.34474 0.34654 Eigenvalues --- 0.35410 0.38057 0.40499 0.53887 0.59324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.11877823D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08351 -0.01501 -0.08411 0.01459 0.00102 Iteration 1 RMS(Cart)= 0.00070211 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05998 -0.00001 -0.00001 -0.00001 -0.00002 2.05996 R2 2.06021 0.00000 -0.00001 0.00000 -0.00001 2.06019 R3 2.06335 0.00000 -0.00001 -0.00002 -0.00003 2.06333 R4 2.88589 0.00000 -0.00001 0.00000 -0.00001 2.88588 R5 2.89181 -0.00001 -0.00001 0.00000 -0.00002 2.89179 R6 2.88522 0.00000 -0.00001 0.00000 -0.00001 2.88521 R7 2.69976 0.00003 0.00000 0.00005 0.00005 2.69980 R8 2.06536 0.00000 -0.00001 -0.00001 -0.00002 2.06534 R9 2.06227 0.00000 -0.00001 -0.00001 -0.00002 2.06225 R10 2.87941 0.00000 -0.00001 0.00001 0.00000 2.87941 R11 2.06167 0.00000 -0.00002 0.00000 -0.00002 2.06165 R12 2.06360 0.00000 -0.00001 -0.00001 -0.00002 2.06358 R13 2.86136 0.00000 -0.00001 -0.00002 -0.00003 2.86133 R14 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R15 2.05788 -0.00001 -0.00001 -0.00002 -0.00003 2.05786 R16 2.73801 0.00001 0.00000 0.00001 0.00001 2.73802 R17 2.05950 0.00000 -0.00001 -0.00001 -0.00002 2.05948 R18 2.05888 0.00000 -0.00001 -0.00001 -0.00002 2.05886 R19 2.06415 0.00000 -0.00001 -0.00001 -0.00002 2.06413 R20 1.81088 -0.00001 -0.00001 -0.00003 -0.00003 1.81085 R21 2.45895 -0.00003 0.00003 -0.00004 0.00000 2.45895 A1 1.90023 0.00000 0.00000 -0.00001 -0.00001 1.90022 A2 1.88932 0.00000 0.00000 -0.00002 -0.00002 1.88931 A3 1.92629 0.00000 0.00000 0.00002 0.00002 1.92631 A4 1.87485 0.00000 0.00001 0.00002 0.00003 1.87488 A5 1.94913 0.00000 -0.00001 -0.00001 -0.00001 1.94911 A6 1.92231 0.00000 -0.00001 0.00000 -0.00001 1.92230 A7 1.95255 -0.00001 -0.00002 -0.00001 -0.00004 1.95252 A8 1.93205 0.00000 0.00000 0.00005 0.00004 1.93209 A9 1.90816 0.00000 0.00001 -0.00003 -0.00002 1.90814 A10 1.94947 0.00000 -0.00002 0.00004 0.00002 1.94949 A11 1.80802 0.00000 0.00003 -0.00003 -0.00001 1.80801 A12 1.90916 0.00000 0.00001 -0.00001 -0.00001 1.90915 A13 1.87491 0.00000 -0.00001 -0.00002 -0.00003 1.87488 A14 1.87716 0.00000 0.00000 0.00004 0.00005 1.87721 A15 2.01704 -0.00001 0.00000 -0.00001 -0.00002 2.01702 A16 1.86135 0.00000 0.00001 -0.00001 0.00001 1.86136 A17 1.91069 0.00000 0.00000 -0.00004 -0.00004 1.91065 A18 1.91609 0.00000 0.00000 0.00004 0.00004 1.91613 A19 1.94473 0.00000 0.00000 0.00002 0.00002 1.94475 A20 1.93105 0.00000 -0.00001 -0.00003 -0.00003 1.93102 A21 1.96844 0.00000 0.00001 0.00000 0.00001 1.96845 A22 1.86596 0.00000 0.00001 -0.00003 -0.00002 1.86594 A23 1.88144 0.00000 -0.00001 0.00003 0.00002 1.88146 A24 1.86745 0.00000 0.00000 0.00000 0.00000 1.86745 A25 1.95612 0.00000 -0.00003 0.00001 -0.00001 1.95611 A26 1.95296 0.00000 0.00001 0.00003 0.00004 1.95300 A27 1.95071 -0.00001 0.00004 0.00000 0.00003 1.95074 A28 1.91866 0.00000 -0.00001 -0.00001 -0.00002 1.91864 A29 1.80909 0.00000 0.00001 -0.00002 -0.00002 1.80907 A30 1.86927 0.00000 -0.00001 -0.00002 -0.00003 1.86925 A31 1.95078 0.00000 0.00000 0.00001 0.00001 1.95079 A32 1.92498 0.00000 0.00000 -0.00002 -0.00003 1.92496 A33 1.92302 0.00001 -0.00001 0.00005 0.00004 1.92306 A34 1.89702 0.00000 0.00000 -0.00002 -0.00002 1.89700 A35 1.87393 0.00000 0.00000 -0.00003 -0.00003 1.87391 A36 1.89244 0.00000 0.00001 0.00001 0.00002 1.89245 A37 1.89597 0.00000 0.00001 0.00000 0.00001 1.89598 A38 1.94656 0.00001 0.00003 -0.00004 0.00000 1.94655 D1 0.94125 0.00000 0.00001 -0.00003 -0.00002 0.94123 D2 3.12776 0.00000 -0.00003 0.00005 0.00002 3.12777 D3 -1.05110 0.00000 -0.00001 0.00004 0.00002 -1.05107 D4 -1.17513 0.00000 0.00001 -0.00002 -0.00001 -1.17514 D5 1.01138 0.00000 -0.00004 0.00006 0.00002 1.01140 D6 3.11571 0.00000 -0.00002 0.00005 0.00003 3.11574 D7 3.02640 0.00000 0.00001 -0.00004 -0.00003 3.02637 D8 -1.07028 0.00000 -0.00004 0.00004 0.00000 -1.07028 D9 1.03405 0.00000 -0.00002 0.00003 0.00001 1.03406 D10 -1.11613 0.00000 -0.00013 -0.00074 -0.00086 -1.11700 D11 -3.11400 0.00000 -0.00014 -0.00074 -0.00088 -3.11488 D12 1.02215 0.00000 -0.00014 -0.00082 -0.00096 1.02119 D13 2.99020 0.00000 -0.00009 -0.00082 -0.00091 2.98929 D14 0.99233 0.00000 -0.00010 -0.00082 -0.00092 0.99140 D15 -1.15471 0.00000 -0.00010 -0.00090 -0.00100 -1.15571 D16 0.93719 0.00000 -0.00011 -0.00080 -0.00091 0.93628 D17 -1.06068 0.00000 -0.00012 -0.00080 -0.00092 -1.06161 D18 3.07546 0.00000 -0.00012 -0.00088 -0.00100 3.07446 D19 -1.03946 0.00000 -0.00006 -0.00016 -0.00022 -1.03969 D20 3.13121 0.00000 -0.00006 -0.00012 -0.00019 3.13102 D21 1.04258 0.00000 -0.00006 -0.00016 -0.00022 1.04236 D22 1.14878 0.00000 -0.00011 -0.00011 -0.00022 1.14856 D23 -0.96373 0.00000 -0.00011 -0.00008 -0.00019 -0.96392 D24 -3.05236 0.00000 -0.00011 -0.00011 -0.00022 -3.05258 D25 3.13999 0.00000 -0.00008 -0.00014 -0.00022 3.13976 D26 1.02747 0.00000 -0.00008 -0.00011 -0.00019 1.02729 D27 -1.06116 0.00000 -0.00008 -0.00014 -0.00022 -1.06138 D28 -1.10965 -0.00001 -0.00015 -0.00079 -0.00094 -1.11059 D29 3.08951 0.00000 -0.00015 -0.00074 -0.00089 3.08863 D30 1.00860 -0.00001 -0.00014 -0.00076 -0.00090 1.00769 D31 0.95179 0.00000 -0.00015 -0.00016 -0.00031 0.95148 D32 -1.12164 0.00000 -0.00016 -0.00012 -0.00027 -1.12192 D33 3.07057 0.00000 -0.00015 -0.00010 -0.00025 3.07031 D34 3.07093 0.00000 -0.00016 -0.00023 -0.00039 3.07054 D35 0.99750 0.00000 -0.00017 -0.00019 -0.00036 0.99714 D36 -1.09347 0.00000 -0.00017 -0.00017 -0.00034 -1.09382 D37 -1.17454 0.00000 -0.00015 -0.00024 -0.00039 -1.17493 D38 3.03521 0.00000 -0.00016 -0.00020 -0.00036 3.03485 D39 0.94424 0.00000 -0.00015 -0.00018 -0.00034 0.94390 D40 0.89166 0.00000 0.00001 -0.00007 -0.00007 0.89159 D41 3.05622 0.00000 -0.00003 -0.00005 -0.00008 3.05614 D42 -1.13055 0.00000 -0.00001 -0.00005 -0.00006 -1.13061 D43 3.04595 0.00000 0.00001 -0.00002 -0.00002 3.04594 D44 -1.07267 0.00000 -0.00003 0.00000 -0.00003 -1.07270 D45 1.02375 0.00000 -0.00001 0.00000 -0.00001 1.02374 D46 -1.23562 0.00000 0.00001 -0.00004 -0.00003 -1.23565 D47 0.92894 0.00000 -0.00002 -0.00002 -0.00004 0.92890 D48 3.02536 0.00000 0.00000 -0.00002 -0.00002 3.02533 D49 -1.22761 0.00000 0.00018 0.00010 0.00028 -1.22733 D50 2.94555 0.00000 0.00019 0.00010 0.00029 2.94583 D51 0.91719 0.00000 0.00020 0.00013 0.00033 0.91752 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002733 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-1.839303D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.334212 -1.951600 -0.056957 2 6 0 -2.325969 -1.053989 -0.675429 3 1 0 -1.817046 -1.276699 -1.613486 4 1 0 -3.358966 -0.795850 -0.917196 5 6 0 -1.656502 0.098767 0.069641 6 6 0 -0.260954 -0.280091 0.570281 7 1 0 -0.382518 -1.082886 1.301885 8 1 0 0.138800 0.578749 1.112054 9 6 0 0.726866 -0.717433 -0.504273 10 1 0 0.818233 0.033031 -1.290839 11 1 0 0.391592 -1.639951 -0.982829 12 6 0 2.112435 -0.982431 0.045843 13 1 0 2.090942 -1.653973 0.903837 14 1 0 2.783735 -1.375304 -0.716302 15 6 0 -1.623355 1.354971 -0.797504 16 1 0 -1.076169 1.191140 -1.725659 17 1 0 -1.154256 2.175703 -0.255877 18 1 0 -2.638877 1.654328 -1.066204 19 8 0 -2.381641 0.370313 1.270286 20 1 0 -3.263153 0.663912 1.035775 21 8 0 2.722010 0.222900 0.570155 22 8 0 3.038398 1.051182 -0.382218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090084 0.000000 3 H 1.773622 1.090208 0.000000 4 H 1.768019 1.091865 1.758850 0.000000 5 C 2.163174 1.527142 2.179587 2.161613 0.000000 6 C 2.736013 2.532785 2.860679 3.475093 1.530271 7 H 2.531842 2.772654 3.254969 3.723701 2.130203 8 H 3.726264 3.454854 3.833613 4.271035 2.130755 9 C 3.330684 3.076096 2.831010 4.107393 2.583796 10 H 3.924173 3.383245 2.960437 4.275002 2.824809 11 H 2.895578 2.796960 2.325459 3.844932 2.885399 12 C 4.552200 4.497197 4.275603 5.558640 3.921026 13 H 4.538027 4.728971 4.663863 5.809822 4.220346 14 H 5.192324 5.119960 4.688480 6.173240 4.744080 15 C 3.462244 2.512300 2.762070 2.766352 1.526790 16 H 3.774129 2.775893 2.579091 3.132555 2.180176 17 H 4.297266 3.461191 3.768484 3.758752 2.161452 18 H 3.756876 2.754196 3.092870 2.558144 2.162169 19 O 2.674902 2.411958 3.368613 2.664615 1.428674 20 H 2.982935 2.599561 3.588285 2.440119 1.958093 21 O 5.539594 5.353879 5.255484 6.342581 4.408774 22 O 6.163395 5.770109 5.523621 6.680120 4.811794 6 7 8 9 10 6 C 0.000000 7 H 1.092933 0.000000 8 H 1.091296 1.751810 0.000000 9 C 1.523720 2.150929 2.153700 0.000000 10 H 2.174042 3.067457 2.556038 1.090977 0.000000 11 H 2.164991 2.475780 3.061874 1.092000 1.753785 12 C 2.530078 2.795089 2.733007 1.514151 2.119633 13 H 2.744126 2.569550 2.973090 2.172691 3.046700 14 H 3.482085 3.766131 3.762564 2.169899 2.485296 15 C 2.529900 3.448224 2.711847 3.147122 2.819974 16 H 2.846126 3.849463 3.147028 2.895751 2.262530 17 H 2.740702 3.693319 2.468499 3.459850 3.090777 18 H 3.474849 4.265130 3.690144 4.155627 3.825006 19 O 2.326015 2.471695 2.533990 3.740998 4.112458 20 H 3.181356 3.379375 3.403873 4.494453 4.740132 21 O 3.025074 3.446534 2.663317 2.453410 2.669029 22 O 3.683106 4.369568 3.296015 2.913088 2.606024 11 12 13 14 15 11 H 0.000000 12 C 2.109928 0.000000 13 H 2.539192 1.089764 0.000000 14 H 2.421450 1.088971 1.783948 0.000000 15 C 3.614404 4.486737 5.073885 5.184923 0.000000 16 H 3.274324 4.246154 5.003950 4.743869 1.089828 17 H 4.180589 4.553693 5.151958 5.322539 1.089502 18 H 4.476937 5.546540 6.098943 6.221400 1.092291 19 O 4.099818 4.850350 4.923009 5.803001 2.412530 20 H 4.768618 5.708534 5.835780 6.617630 2.554880 21 O 3.363454 1.448900 2.008045 2.052569 4.694067 22 O 3.822109 2.275133 3.141573 2.462580 4.690063 16 17 18 19 20 16 H 0.000000 17 H 1.770797 0.000000 18 H 1.758260 1.769904 0.000000 19 O 3.369525 2.663659 2.678441 0.000000 20 H 3.561795 2.898503 2.406026 0.958258 0.000000 21 O 4.542512 4.418281 5.784960 5.153559 6.019424 22 O 4.330599 4.342679 5.750050 5.707117 6.470721 21 22 21 O 0.000000 22 O 1.301218 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.325225 -1.948832 -0.077829 2 6 0 -2.312384 -1.046344 -0.689084 3 1 0 -1.799815 -1.262664 -1.626651 4 1 0 -3.343765 -0.784086 -0.933301 5 6 0 -1.643778 0.099012 0.068074 6 6 0 -0.251239 -0.286796 0.571776 7 1 0 -0.377698 -1.095130 1.296419 8 1 0 0.147933 0.566848 1.122121 9 6 0 0.740370 -0.717675 -0.501899 10 1 0 0.836764 0.038832 -1.282051 11 1 0 0.405266 -1.635636 -0.989256 12 6 0 2.122951 -0.990000 0.052142 13 1 0 2.096282 -1.668305 0.904654 14 1 0 2.796765 -1.378222 -0.710167 15 6 0 -1.604187 1.362006 -0.788877 16 1 0 -1.053277 1.204405 -1.715906 17 1 0 -1.135751 2.177398 -0.238678 18 1 0 -2.617890 1.665659 -1.059621 19 8 0 -2.373610 0.362535 1.267661 20 1 0 -3.253465 0.659872 1.031645 21 8 0 2.732745 0.209817 0.588708 22 8 0 3.055050 1.044979 -0.355640 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0088293 0.7548004 0.7224190 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4399602601 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4251308835 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 0.000025 -0.000032 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045564321 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0059 = 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 0.000000593 -0.000001055 0.000003598 2 6 -0.000001181 0.000005593 0.000007150 3 1 -0.000000037 -0.000002890 -0.000003699 4 1 -0.000003673 -0.000000394 0.000000246 5 6 0.000012489 -0.000003209 -0.000023348 6 6 -0.000001416 0.000005595 0.000003039 7 1 -0.000000961 -0.000000830 0.000004332 8 1 0.000002260 0.000002381 0.000002095 9 6 0.000006709 0.000000337 0.000006055 10 1 -0.000001896 0.000004363 -0.000008844 11 1 -0.000002803 -0.000001935 -0.000001613 12 6 -0.000003823 -0.000018496 0.000001962 13 1 0.000000693 -0.000002575 0.000002801 14 1 0.000000392 0.000000409 -0.000002235 15 6 -0.000003774 -0.000007888 0.000008298 16 1 0.000004698 -0.000002715 -0.000006637 17 1 0.000001957 0.000001243 -0.000000655 18 1 -0.000002833 0.000000609 -0.000005085 19 8 -0.000007430 -0.000006003 0.000018311 20 1 -0.000002088 0.000011035 -0.000003208 21 8 0.000005357 0.000036647 -0.000026109 22 8 -0.000003233 -0.000020222 0.000023544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036647 RMS 0.000009003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031696 RMS 0.000004757 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 2.32D-08 DEPred=-1.84D-08 R=-1.26D+00 Trust test=-1.26D+00 RLast= 3.47D-03 DXMaxT set to 1.62D-01 ITU= -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00111 0.00286 0.00321 0.00405 0.00455 Eigenvalues --- 0.00608 0.00812 0.03313 0.03554 0.04452 Eigenvalues --- 0.04808 0.04893 0.05079 0.05382 0.05423 Eigenvalues --- 0.05449 0.05590 0.05603 0.06543 0.06787 Eigenvalues --- 0.08455 0.08844 0.11815 0.12228 0.12620 Eigenvalues --- 0.14080 0.15892 0.15970 0.16000 0.16002 Eigenvalues --- 0.16032 0.16100 0.16425 0.17089 0.17271 Eigenvalues --- 0.21500 0.22637 0.24451 0.27482 0.28903 Eigenvalues --- 0.29109 0.29829 0.31151 0.33060 0.33968 Eigenvalues --- 0.34019 0.34049 0.34055 0.34146 0.34220 Eigenvalues --- 0.34275 0.34310 0.34356 0.34488 0.34785 Eigenvalues --- 0.37361 0.39027 0.39502 0.53554 0.61479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.54146864D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06359 0.12331 -0.21639 0.01061 0.01887 Iteration 1 RMS(Cart)= 0.00031989 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 0.00000 -0.00001 0.00000 -0.00001 2.05995 R2 2.06019 0.00000 -0.00001 0.00002 0.00000 2.06020 R3 2.06333 0.00000 -0.00002 0.00001 -0.00001 2.06331 R4 2.88588 0.00000 0.00001 -0.00003 -0.00002 2.88586 R5 2.89179 0.00000 -0.00001 0.00000 -0.00001 2.89178 R6 2.88521 -0.00001 0.00000 -0.00004 -0.00003 2.88518 R7 2.69980 0.00002 0.00002 0.00005 0.00007 2.69988 R8 2.06534 0.00000 -0.00002 0.00001 -0.00001 2.06534 R9 2.06225 0.00000 -0.00001 0.00001 -0.00001 2.06224 R10 2.87941 0.00000 -0.00001 0.00001 0.00001 2.87942 R11 2.06165 0.00001 -0.00001 0.00002 0.00001 2.06166 R12 2.06358 0.00000 -0.00002 0.00001 -0.00001 2.06357 R13 2.86133 0.00000 -0.00001 -0.00002 -0.00002 2.86131 R14 2.05936 0.00000 -0.00001 0.00001 0.00000 2.05936 R15 2.05786 0.00000 -0.00002 0.00000 -0.00002 2.05784 R16 2.73802 0.00001 0.00000 0.00005 0.00005 2.73807 R17 2.05948 0.00001 -0.00001 0.00002 0.00000 2.05948 R18 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05885 R19 2.06413 0.00000 -0.00002 0.00001 0.00000 2.06413 R20 1.81085 0.00001 -0.00002 0.00001 -0.00001 1.81083 R21 2.45895 -0.00003 -0.00001 -0.00002 -0.00003 2.45892 A1 1.90022 0.00000 -0.00001 0.00000 0.00000 1.90022 A2 1.88931 0.00000 -0.00001 0.00000 -0.00001 1.88929 A3 1.92631 0.00000 0.00002 -0.00002 0.00000 1.92631 A4 1.87488 0.00000 0.00000 0.00001 0.00001 1.87489 A5 1.94911 0.00000 0.00001 0.00000 0.00001 1.94912 A6 1.92230 0.00000 -0.00001 0.00000 -0.00001 1.92230 A7 1.95252 0.00001 -0.00001 0.00003 0.00002 1.95254 A8 1.93209 0.00000 0.00003 0.00000 0.00003 1.93212 A9 1.90814 0.00000 0.00000 -0.00003 -0.00003 1.90811 A10 1.94949 0.00000 -0.00002 0.00000 -0.00002 1.94947 A11 1.80801 0.00000 0.00000 0.00001 0.00000 1.80801 A12 1.90915 0.00000 0.00000 -0.00001 0.00000 1.90915 A13 1.87488 0.00000 -0.00001 0.00000 -0.00001 1.87487 A14 1.87721 0.00000 0.00001 0.00002 0.00003 1.87724 A15 2.01702 -0.00001 0.00001 -0.00004 -0.00003 2.01699 A16 1.86136 0.00000 0.00000 0.00000 0.00000 1.86136 A17 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A18 1.91613 0.00000 -0.00001 0.00001 0.00000 1.91613 A19 1.94475 0.00000 0.00000 0.00001 0.00001 1.94476 A20 1.93102 0.00000 -0.00002 0.00000 -0.00002 1.93100 A21 1.96845 0.00000 0.00002 -0.00001 0.00000 1.96846 A22 1.86594 0.00000 -0.00001 -0.00002 -0.00003 1.86591 A23 1.88146 0.00000 0.00000 0.00002 0.00002 1.88148 A24 1.86745 0.00000 0.00001 0.00001 0.00002 1.86747 A25 1.95611 0.00000 -0.00002 0.00002 0.00000 1.95611 A26 1.95300 0.00000 0.00003 0.00000 0.00003 1.95303 A27 1.95074 -0.00001 0.00002 -0.00004 -0.00002 1.95072 A28 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91863 A29 1.80907 0.00000 -0.00002 0.00003 0.00002 1.80909 A30 1.86925 0.00000 -0.00001 -0.00001 -0.00003 1.86922 A31 1.95079 0.00000 0.00001 -0.00002 -0.00001 1.95078 A32 1.92496 0.00000 0.00001 -0.00003 -0.00002 1.92494 A33 1.92306 0.00000 0.00000 0.00004 0.00004 1.92310 A34 1.89700 0.00000 -0.00001 -0.00001 -0.00002 1.89698 A35 1.87391 0.00000 -0.00001 -0.00001 -0.00002 1.87389 A36 1.89245 0.00000 0.00000 0.00003 0.00002 1.89248 A37 1.89598 0.00000 0.00003 -0.00003 -0.00001 1.89597 A38 1.94655 0.00001 0.00000 0.00003 0.00003 1.94658 D1 0.94123 0.00000 -0.00001 -0.00016 -0.00017 0.94106 D2 3.12777 0.00000 -0.00002 -0.00014 -0.00016 3.12761 D3 -1.05107 0.00000 0.00000 -0.00017 -0.00017 -1.05124 D4 -1.17514 0.00000 -0.00002 -0.00015 -0.00017 -1.17531 D5 1.01140 0.00000 -0.00003 -0.00013 -0.00016 1.01124 D6 3.11574 0.00000 -0.00001 -0.00016 -0.00017 3.11557 D7 3.02637 0.00000 -0.00001 -0.00017 -0.00019 3.02618 D8 -1.07028 0.00000 -0.00003 -0.00015 -0.00018 -1.07046 D9 1.03406 0.00000 -0.00001 -0.00018 -0.00019 1.03387 D10 -1.11700 0.00000 -0.00005 -0.00007 -0.00012 -1.11711 D11 -3.11488 0.00000 -0.00005 -0.00008 -0.00013 -3.11501 D12 1.02119 0.00000 -0.00005 -0.00008 -0.00013 1.02105 D13 2.98929 0.00000 -0.00005 -0.00010 -0.00015 2.98914 D14 0.99140 0.00000 -0.00006 -0.00011 -0.00016 0.99124 D15 -1.15571 0.00000 -0.00006 -0.00011 -0.00017 -1.15588 D16 0.93628 0.00000 -0.00005 -0.00009 -0.00014 0.93614 D17 -1.06161 0.00000 -0.00005 -0.00010 -0.00015 -1.06176 D18 3.07446 0.00000 -0.00006 -0.00010 -0.00016 3.07430 D19 -1.03969 0.00000 -0.00013 -0.00025 -0.00038 -1.04007 D20 3.13102 0.00000 -0.00013 -0.00020 -0.00033 3.13069 D21 1.04236 0.00000 -0.00014 -0.00024 -0.00038 1.04198 D22 1.14856 0.00000 -0.00014 -0.00021 -0.00035 1.14821 D23 -0.96392 0.00000 -0.00014 -0.00016 -0.00030 -0.96422 D24 -3.05258 0.00000 -0.00015 -0.00020 -0.00035 -3.05293 D25 3.13976 0.00000 -0.00015 -0.00021 -0.00036 3.13940 D26 1.02729 0.00000 -0.00015 -0.00016 -0.00031 1.02697 D27 -1.06138 0.00000 -0.00016 -0.00020 -0.00036 -1.06173 D28 -1.11059 0.00000 -0.00023 -0.00072 -0.00095 -1.11154 D29 3.08863 -0.00001 -0.00021 -0.00075 -0.00096 3.08767 D30 1.00769 0.00000 -0.00019 -0.00074 -0.00093 1.00676 D31 0.95148 0.00000 -0.00014 -0.00021 -0.00035 0.95113 D32 -1.12192 0.00000 -0.00012 -0.00019 -0.00031 -1.12223 D33 3.07031 0.00000 -0.00013 -0.00019 -0.00032 3.06999 D34 3.07054 0.00000 -0.00015 -0.00023 -0.00038 3.07016 D35 0.99714 0.00000 -0.00014 -0.00020 -0.00034 0.99680 D36 -1.09382 0.00000 -0.00015 -0.00020 -0.00035 -1.09416 D37 -1.17493 0.00000 -0.00016 -0.00022 -0.00037 -1.17530 D38 3.03485 0.00000 -0.00014 -0.00019 -0.00033 3.03453 D39 0.94390 0.00000 -0.00015 -0.00019 -0.00034 0.94356 D40 0.89159 0.00000 -0.00001 -0.00003 -0.00003 0.89156 D41 3.05614 0.00000 -0.00001 0.00000 -0.00001 3.05613 D42 -1.13061 0.00000 0.00001 -0.00005 -0.00004 -1.13065 D43 3.04594 0.00000 0.00000 -0.00001 -0.00001 3.04593 D44 -1.07270 0.00000 0.00000 0.00001 0.00001 -1.07268 D45 1.02374 0.00000 0.00002 -0.00003 -0.00002 1.02373 D46 -1.23565 0.00000 0.00000 -0.00002 -0.00002 -1.23568 D47 0.92890 0.00000 0.00000 0.00000 0.00000 0.92889 D48 3.02533 0.00000 0.00001 -0.00004 -0.00003 3.02530 D49 -1.22733 0.00000 0.00005 -0.00014 -0.00008 -1.22741 D50 2.94583 0.00000 0.00007 -0.00015 -0.00008 2.94575 D51 0.91752 0.00000 0.00010 -0.00017 -0.00008 0.91744 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.151626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5271 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5303 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5268 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4287 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5237 -DE/DX = 0.0 ! ! R11 R(9,10) 1.091 -DE/DX = 0.0 ! ! R12 R(9,11) 1.092 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5142 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.089 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4489 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0923 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9583 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3012 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.8745 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2492 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3694 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.4227 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.6759 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1399 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.871 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7008 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3284 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6977 -DE/DX = 0.0 ! ! A11 A(6,5,19) 103.5912 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.3865 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4225 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.556 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.5668 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6481 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4722 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.7862 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.426 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.6394 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.784 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9104 -DE/DX = 0.0 ! ! A23 A(10,9,12) 107.8 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.997 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.0767 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.8988 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.7692 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.9297 -DE/DX = 0.0 ! ! A29 A(13,12,21) 103.6521 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.0999 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.772 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.2919 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.1832 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6901 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.367 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4296 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6315 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5293 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.9286 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.2081 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -60.2221 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.3303 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.9492 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 178.519 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.398 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.3224 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 59.2473 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -63.9992 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -178.4694 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 58.5098 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 171.2735 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 56.8032 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -66.2176 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.6447 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -60.8255 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 176.1537 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.5697 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.3944 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 59.7228 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.8076 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.2284 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.9 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.8951 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 58.8591 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.8125 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -63.6323 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 176.9652 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 57.7365 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 54.5159 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -64.2812 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 175.916 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 175.9289 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 57.1318 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -62.671 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -67.3185 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 173.8844 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 54.0815 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.0843 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.1038 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -64.7792 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.5195 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.461 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 58.656 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.7978 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.2218 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 173.3388 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -70.3207 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 168.7838 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 52.57 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.334212 -1.951600 -0.056957 2 6 0 -2.325969 -1.053989 -0.675429 3 1 0 -1.817046 -1.276699 -1.613486 4 1 0 -3.358966 -0.795850 -0.917196 5 6 0 -1.656502 0.098767 0.069641 6 6 0 -0.260954 -0.280091 0.570281 7 1 0 -0.382518 -1.082886 1.301885 8 1 0 0.138800 0.578749 1.112054 9 6 0 0.726866 -0.717433 -0.504273 10 1 0 0.818233 0.033031 -1.290839 11 1 0 0.391592 -1.639951 -0.982829 12 6 0 2.112435 -0.982431 0.045843 13 1 0 2.090942 -1.653973 0.903837 14 1 0 2.783735 -1.375304 -0.716302 15 6 0 -1.623355 1.354971 -0.797504 16 1 0 -1.076169 1.191140 -1.725659 17 1 0 -1.154256 2.175703 -0.255877 18 1 0 -2.638877 1.654328 -1.066204 19 8 0 -2.381641 0.370313 1.270286 20 1 0 -3.263153 0.663912 1.035775 21 8 0 2.722010 0.222900 0.570155 22 8 0 3.038398 1.051182 -0.382218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090084 0.000000 3 H 1.773622 1.090208 0.000000 4 H 1.768019 1.091865 1.758850 0.000000 5 C 2.163174 1.527142 2.179587 2.161613 0.000000 6 C 2.736013 2.532785 2.860679 3.475093 1.530271 7 H 2.531842 2.772654 3.254969 3.723701 2.130203 8 H 3.726264 3.454854 3.833613 4.271035 2.130755 9 C 3.330684 3.076096 2.831010 4.107393 2.583796 10 H 3.924173 3.383245 2.960437 4.275002 2.824809 11 H 2.895578 2.796960 2.325459 3.844932 2.885399 12 C 4.552200 4.497197 4.275603 5.558640 3.921026 13 H 4.538027 4.728971 4.663863 5.809822 4.220346 14 H 5.192324 5.119960 4.688480 6.173240 4.744080 15 C 3.462244 2.512300 2.762070 2.766352 1.526790 16 H 3.774129 2.775893 2.579091 3.132555 2.180176 17 H 4.297266 3.461191 3.768484 3.758752 2.161452 18 H 3.756876 2.754196 3.092870 2.558144 2.162169 19 O 2.674902 2.411958 3.368613 2.664615 1.428674 20 H 2.982935 2.599561 3.588285 2.440119 1.958093 21 O 5.539594 5.353879 5.255484 6.342581 4.408774 22 O 6.163395 5.770109 5.523621 6.680120 4.811794 6 7 8 9 10 6 C 0.000000 7 H 1.092933 0.000000 8 H 1.091296 1.751810 0.000000 9 C 1.523720 2.150929 2.153700 0.000000 10 H 2.174042 3.067457 2.556038 1.090977 0.000000 11 H 2.164991 2.475780 3.061874 1.092000 1.753785 12 C 2.530078 2.795089 2.733007 1.514151 2.119633 13 H 2.744126 2.569550 2.973090 2.172691 3.046700 14 H 3.482085 3.766131 3.762564 2.169899 2.485296 15 C 2.529900 3.448224 2.711847 3.147122 2.819974 16 H 2.846126 3.849463 3.147028 2.895751 2.262530 17 H 2.740702 3.693319 2.468499 3.459850 3.090777 18 H 3.474849 4.265130 3.690144 4.155627 3.825006 19 O 2.326015 2.471695 2.533990 3.740998 4.112458 20 H 3.181356 3.379375 3.403873 4.494453 4.740132 21 O 3.025074 3.446534 2.663317 2.453410 2.669029 22 O 3.683106 4.369568 3.296015 2.913088 2.606024 11 12 13 14 15 11 H 0.000000 12 C 2.109928 0.000000 13 H 2.539192 1.089764 0.000000 14 H 2.421450 1.088971 1.783948 0.000000 15 C 3.614404 4.486737 5.073885 5.184923 0.000000 16 H 3.274324 4.246154 5.003950 4.743869 1.089828 17 H 4.180589 4.553693 5.151958 5.322539 1.089502 18 H 4.476937 5.546540 6.098943 6.221400 1.092291 19 O 4.099818 4.850350 4.923009 5.803001 2.412530 20 H 4.768618 5.708534 5.835780 6.617630 2.554880 21 O 3.363454 1.448900 2.008045 2.052569 4.694067 22 O 3.822109 2.275133 3.141573 2.462580 4.690063 16 17 18 19 20 16 H 0.000000 17 H 1.770797 0.000000 18 H 1.758260 1.769904 0.000000 19 O 3.369525 2.663659 2.678441 0.000000 20 H 3.561795 2.898503 2.406026 0.958258 0.000000 21 O 4.542512 4.418281 5.784960 5.153559 6.019424 22 O 4.330599 4.342679 5.750050 5.707117 6.470721 21 22 21 O 0.000000 22 O 1.301218 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.325225 -1.948832 -0.077829 2 6 0 -2.312384 -1.046344 -0.689084 3 1 0 -1.799815 -1.262664 -1.626651 4 1 0 -3.343765 -0.784086 -0.933301 5 6 0 -1.643778 0.099012 0.068074 6 6 0 -0.251239 -0.286796 0.571776 7 1 0 -0.377698 -1.095130 1.296419 8 1 0 0.147933 0.566848 1.122121 9 6 0 0.740370 -0.717675 -0.501899 10 1 0 0.836764 0.038832 -1.282051 11 1 0 0.405266 -1.635636 -0.989256 12 6 0 2.122951 -0.990000 0.052142 13 1 0 2.096282 -1.668305 0.904654 14 1 0 2.796765 -1.378222 -0.710167 15 6 0 -1.604187 1.362006 -0.788877 16 1 0 -1.053277 1.204405 -1.715906 17 1 0 -1.135751 2.177398 -0.238678 18 1 0 -2.617890 1.665659 -1.059621 19 8 0 -2.373610 0.362535 1.267661 20 1 0 -3.253465 0.659872 1.031645 21 8 0 2.732745 0.209817 0.588708 22 8 0 3.055050 1.044979 -0.355640 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0088293 0.7548004 0.7224190 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37387 -19.32156 -19.25172 -10.35286 -10.35016 Alpha occ. eigenvalues -- -10.29969 -10.28516 -10.28005 -10.27820 -1.30834 Alpha occ. eigenvalues -- -1.13050 -0.98887 -0.91460 -0.86145 -0.79758 Alpha occ. eigenvalues -- -0.78890 -0.72007 -0.65853 -0.62146 -0.60681 Alpha occ. eigenvalues -- -0.59777 -0.57812 -0.55611 -0.55393 -0.51749 Alpha occ. eigenvalues -- -0.50822 -0.50478 -0.47844 -0.47142 -0.44718 Alpha occ. eigenvalues -- -0.44351 -0.43723 -0.42737 -0.40414 -0.36897 Alpha occ. eigenvalues -- -0.36401 -0.36309 Alpha virt. eigenvalues -- 0.02603 0.03183 0.03882 0.04123 0.05085 Alpha virt. eigenvalues -- 0.05316 0.05797 0.06155 0.06336 0.07424 Alpha virt. eigenvalues -- 0.07953 0.08414 0.08629 0.09799 0.10881 Alpha virt. eigenvalues -- 0.10891 0.11095 0.11836 0.12103 0.12271 Alpha virt. eigenvalues -- 0.13201 0.13484 0.13788 0.14059 0.14630 Alpha virt. eigenvalues -- 0.14762 0.15070 0.15457 0.15850 0.16334 Alpha virt. eigenvalues -- 0.17163 0.17449 0.17786 0.18395 0.18504 Alpha virt. eigenvalues -- 0.19629 0.20073 0.20474 0.21225 0.22120 Alpha virt. eigenvalues -- 0.22408 0.22946 0.23196 0.23469 0.24140 Alpha virt. eigenvalues -- 0.24301 0.24855 0.25780 0.26015 0.26449 Alpha virt. eigenvalues -- 0.26867 0.27099 0.27372 0.28084 0.28284 Alpha virt. eigenvalues -- 0.28713 0.29121 0.29837 0.30462 0.30938 Alpha virt. eigenvalues -- 0.31420 0.31849 0.32218 0.32477 0.33253 Alpha virt. eigenvalues -- 0.33560 0.34161 0.34261 0.35259 0.35639 Alpha virt. eigenvalues -- 0.36259 0.36466 0.37127 0.37371 0.37999 Alpha virt. eigenvalues -- 0.38272 0.38767 0.39028 0.39747 0.40030 Alpha virt. eigenvalues -- 0.40272 0.40571 0.41187 0.41549 0.42128 Alpha virt. eigenvalues -- 0.42564 0.42848 0.43360 0.43634 0.44026 Alpha virt. eigenvalues -- 0.44648 0.45089 0.45255 0.45630 0.46169 Alpha virt. eigenvalues -- 0.47096 0.47782 0.48548 0.48637 0.48881 Alpha virt. eigenvalues -- 0.49325 0.49963 0.50726 0.51011 0.51174 Alpha virt. eigenvalues -- 0.51508 0.52460 0.53045 0.53285 0.53625 Alpha virt. eigenvalues -- 0.54128 0.54281 0.54838 0.55230 0.56225 Alpha virt. eigenvalues -- 0.57094 0.57393 0.58348 0.58555 0.59269 Alpha virt. eigenvalues -- 0.59822 0.60073 0.60270 0.60932 0.61344 Alpha virt. eigenvalues -- 0.61705 0.62705 0.63141 0.63462 0.65511 Alpha virt. eigenvalues -- 0.65788 0.66728 0.67160 0.67680 0.68522 Alpha virt. eigenvalues -- 0.68809 0.69612 0.70229 0.70733 0.71546 Alpha virt. eigenvalues -- 0.72520 0.72880 0.73705 0.74908 0.74980 Alpha virt. eigenvalues -- 0.75681 0.75814 0.76615 0.77154 0.77466 Alpha virt. eigenvalues -- 0.78540 0.79330 0.79697 0.80072 0.80487 Alpha virt. eigenvalues -- 0.81792 0.82625 0.82775 0.83512 0.84513 Alpha virt. eigenvalues -- 0.84651 0.85111 0.85521 0.86085 0.86701 Alpha virt. eigenvalues -- 0.87145 0.87545 0.88299 0.89123 0.89464 Alpha virt. eigenvalues -- 0.89884 0.90586 0.90660 0.91443 0.92345 Alpha virt. eigenvalues -- 0.92587 0.93262 0.93924 0.94527 0.94915 Alpha virt. eigenvalues -- 0.95347 0.95705 0.95893 0.96960 0.98392 Alpha virt. eigenvalues -- 0.98753 0.99211 1.00069 1.00781 1.01123 Alpha virt. eigenvalues -- 1.01792 1.02285 1.02905 1.03741 1.04108 Alpha virt. eigenvalues -- 1.04565 1.05163 1.05844 1.06878 1.06931 Alpha virt. eigenvalues -- 1.07166 1.07955 1.08195 1.09456 1.09708 Alpha virt. eigenvalues -- 1.10365 1.10780 1.11787 1.12729 1.13381 Alpha virt. eigenvalues -- 1.13604 1.14546 1.15540 1.16719 1.16878 Alpha virt. eigenvalues -- 1.17712 1.18047 1.19017 1.19965 1.20334 Alpha virt. eigenvalues -- 1.20895 1.21525 1.22165 1.22372 1.23407 Alpha virt. eigenvalues -- 1.23822 1.24613 1.25450 1.26149 1.26715 Alpha virt. eigenvalues -- 1.27865 1.29203 1.29422 1.30339 1.30903 Alpha virt. eigenvalues -- 1.32169 1.32762 1.33776 1.34086 1.34850 Alpha virt. eigenvalues -- 1.35331 1.36540 1.37691 1.38142 1.38577 Alpha virt. eigenvalues -- 1.39124 1.40263 1.41487 1.41783 1.42942 Alpha virt. eigenvalues -- 1.43886 1.44393 1.45223 1.45466 1.46371 Alpha virt. eigenvalues -- 1.46967 1.47615 1.48486 1.49628 1.49827 Alpha virt. eigenvalues -- 1.51161 1.51402 1.52679 1.53480 1.53901 Alpha virt. eigenvalues -- 1.54332 1.54751 1.55188 1.55557 1.56073 Alpha virt. eigenvalues -- 1.56682 1.57417 1.58255 1.59205 1.60053 Alpha virt. eigenvalues -- 1.60670 1.61121 1.61503 1.61899 1.62521 Alpha virt. eigenvalues -- 1.63197 1.63533 1.64079 1.64936 1.65951 Alpha virt. eigenvalues -- 1.66710 1.67092 1.67943 1.68537 1.68718 Alpha virt. eigenvalues -- 1.69469 1.70370 1.70973 1.71808 1.73457 Alpha virt. eigenvalues -- 1.74549 1.75109 1.75492 1.76299 1.76630 Alpha virt. eigenvalues -- 1.77861 1.78551 1.79124 1.80026 1.80753 Alpha virt. eigenvalues -- 1.81174 1.81612 1.84154 1.84474 1.84863 Alpha virt. eigenvalues -- 1.85194 1.86464 1.87189 1.87877 1.90125 Alpha virt. eigenvalues -- 1.90882 1.91242 1.92389 1.92491 1.92944 Alpha virt. eigenvalues -- 1.93246 1.94203 1.94658 1.95791 1.97108 Alpha virt. eigenvalues -- 1.97284 1.98483 1.99451 2.00639 2.01361 Alpha virt. eigenvalues -- 2.02379 2.02897 2.04209 2.05511 2.05969 Alpha virt. eigenvalues -- 2.06833 2.07544 2.08665 2.08940 2.10875 Alpha virt. eigenvalues -- 2.11356 2.12375 2.13373 2.14382 2.16036 Alpha virt. eigenvalues -- 2.16330 2.17493 2.18259 2.18548 2.19027 Alpha virt. eigenvalues -- 2.20021 2.20924 2.22160 2.23175 2.24075 Alpha virt. eigenvalues -- 2.25686 2.26324 2.27111 2.27825 2.28668 Alpha virt. eigenvalues -- 2.29206 2.30554 2.31303 2.33225 2.33745 Alpha virt. eigenvalues -- 2.34056 2.35857 2.36637 2.38497 2.38818 Alpha virt. eigenvalues -- 2.39840 2.41758 2.43166 2.44991 2.47043 Alpha virt. eigenvalues -- 2.47462 2.48392 2.50953 2.51064 2.54469 Alpha virt. eigenvalues -- 2.54578 2.56813 2.57845 2.58520 2.60584 Alpha virt. eigenvalues -- 2.62280 2.63047 2.65000 2.66753 2.67865 Alpha virt. eigenvalues -- 2.71023 2.72042 2.72663 2.75306 2.77053 Alpha virt. eigenvalues -- 2.78521 2.82412 2.83952 2.84780 2.88653 Alpha virt. eigenvalues -- 2.89925 2.92796 2.93884 2.96723 2.97645 Alpha virt. eigenvalues -- 2.99570 3.00364 3.02708 3.04457 3.06449 Alpha virt. eigenvalues -- 3.06561 3.09977 3.11014 3.14729 3.16566 Alpha virt. eigenvalues -- 3.22073 3.25184 3.26854 3.28640 3.29046 Alpha virt. eigenvalues -- 3.30376 3.31800 3.34437 3.35054 3.35358 Alpha virt. eigenvalues -- 3.37653 3.39315 3.40915 3.42107 3.42788 Alpha virt. eigenvalues -- 3.44696 3.45958 3.46819 3.48016 3.49042 Alpha virt. eigenvalues -- 3.49546 3.51331 3.51683 3.52821 3.54389 Alpha virt. eigenvalues -- 3.54989 3.55924 3.56790 3.58387 3.58866 Alpha virt. eigenvalues -- 3.59535 3.61056 3.61832 3.63072 3.64008 Alpha virt. eigenvalues -- 3.65982 3.66611 3.67409 3.68893 3.69759 Alpha virt. eigenvalues -- 3.71186 3.71646 3.72657 3.73392 3.74597 Alpha virt. eigenvalues -- 3.76264 3.76680 3.78146 3.79507 3.79977 Alpha virt. eigenvalues -- 3.80650 3.81998 3.83031 3.84912 3.85266 Alpha virt. eigenvalues -- 3.86237 3.87424 3.88379 3.89451 3.91927 Alpha virt. eigenvalues -- 3.91963 3.93184 3.94134 3.94971 3.95747 Alpha virt. eigenvalues -- 3.98113 3.98703 3.99795 4.01906 4.03428 Alpha virt. eigenvalues -- 4.04433 4.04784 4.05331 4.07362 4.07938 Alpha virt. eigenvalues -- 4.08138 4.09519 4.10754 4.13310 4.13845 Alpha virt. eigenvalues -- 4.15004 4.15381 4.16413 4.17965 4.19383 Alpha virt. eigenvalues -- 4.20243 4.21846 4.24143 4.25382 4.26208 Alpha virt. eigenvalues -- 4.26672 4.28204 4.30464 4.30697 4.31828 Alpha virt. eigenvalues -- 4.34573 4.36490 4.37575 4.38952 4.40707 Alpha virt. eigenvalues -- 4.41532 4.44575 4.45785 4.46254 4.46867 Alpha virt. eigenvalues -- 4.48983 4.49845 4.50688 4.53637 4.54921 Alpha virt. eigenvalues -- 4.56964 4.57500 4.58208 4.59436 4.61575 Alpha virt. eigenvalues -- 4.62435 4.63984 4.64386 4.65581 4.67129 Alpha virt. eigenvalues -- 4.67730 4.68966 4.70309 4.71393 4.73543 Alpha virt. eigenvalues -- 4.74022 4.74359 4.77517 4.78875 4.81385 Alpha virt. eigenvalues -- 4.82295 4.82679 4.84345 4.86749 4.87188 Alpha virt. eigenvalues -- 4.89401 4.89514 4.91808 4.92750 4.97187 Alpha virt. eigenvalues -- 4.99134 5.01014 5.01513 5.02997 5.03304 Alpha virt. eigenvalues -- 5.05768 5.06474 5.07729 5.08778 5.11350 Alpha virt. eigenvalues -- 5.12957 5.14532 5.15228 5.16210 5.17497 Alpha virt. eigenvalues -- 5.18082 5.19994 5.20909 5.21146 5.21997 Alpha virt. eigenvalues -- 5.25246 5.26243 5.28184 5.29216 5.30525 Alpha virt. eigenvalues -- 5.32082 5.33510 5.35164 5.37251 5.37531 Alpha virt. eigenvalues -- 5.40339 5.40960 5.42897 5.44624 5.46875 Alpha virt. eigenvalues -- 5.47009 5.49480 5.49707 5.51642 5.53126 Alpha virt. eigenvalues -- 5.55719 5.59073 5.61550 5.64192 5.65266 Alpha virt. eigenvalues -- 5.66498 5.69960 5.73238 5.74293 5.80572 Alpha virt. eigenvalues -- 5.82447 5.83697 5.86821 5.88989 5.89868 Alpha virt. eigenvalues -- 5.91077 5.93739 5.95061 5.97702 5.99632 Alpha virt. eigenvalues -- 6.00305 6.00983 6.06979 6.07857 6.10961 Alpha virt. eigenvalues -- 6.14219 6.16763 6.18184 6.20945 6.25078 Alpha virt. eigenvalues -- 6.25470 6.34807 6.38547 6.42095 6.47646 Alpha virt. eigenvalues -- 6.52471 6.54451 6.57735 6.59671 6.61828 Alpha virt. eigenvalues -- 6.63939 6.65622 6.66409 6.68107 6.69156 Alpha virt. eigenvalues -- 6.71712 6.73536 6.77004 6.77672 6.79263 Alpha virt. eigenvalues -- 6.81080 6.87694 6.92413 6.96941 7.06050 Alpha virt. eigenvalues -- 7.06756 7.12601 7.16432 7.17706 7.23886 Alpha virt. eigenvalues -- 7.24750 7.26769 7.33551 7.35705 7.43617 Alpha virt. eigenvalues -- 7.56389 7.66946 7.76361 7.92967 7.96549 Alpha virt. eigenvalues -- 8.24275 8.32327 13.25315 14.85491 16.61048 Alpha virt. eigenvalues -- 17.38601 17.60994 17.78532 17.95157 18.45822 Alpha virt. eigenvalues -- 19.55257 Beta occ. eigenvalues -- -19.36499 -19.30476 -19.25172 -10.35321 -10.35016 Beta occ. eigenvalues -- -10.29941 -10.28516 -10.28005 -10.27820 -1.28001 Beta occ. eigenvalues -- -1.13050 -0.96103 -0.90975 -0.85500 -0.79757 Beta occ. eigenvalues -- -0.78447 -0.71370 -0.65677 -0.60706 -0.59098 Beta occ. eigenvalues -- -0.58766 -0.56928 -0.55439 -0.53075 -0.51539 Beta occ. eigenvalues -- -0.50751 -0.49135 -0.47155 -0.45355 -0.44690 Beta occ. eigenvalues -- -0.44265 -0.43252 -0.42700 -0.40160 -0.36329 Beta occ. eigenvalues -- -0.34950 Beta virt. eigenvalues -- -0.03208 0.02626 0.03233 0.03895 0.04147 Beta virt. eigenvalues -- 0.05145 0.05338 0.05809 0.06171 0.06355 Beta virt. eigenvalues -- 0.07473 0.07997 0.08429 0.08633 0.09801 Beta virt. eigenvalues -- 0.10894 0.10990 0.11151 0.11877 0.12117 Beta virt. eigenvalues -- 0.12306 0.13226 0.13554 0.13805 0.14073 Beta virt. eigenvalues -- 0.14673 0.14843 0.15125 0.15489 0.16065 Beta virt. eigenvalues -- 0.16512 0.17248 0.17451 0.17822 0.18444 Beta virt. eigenvalues -- 0.18530 0.19743 0.20125 0.20750 0.21232 Beta virt. eigenvalues -- 0.22241 0.22477 0.23057 0.23316 0.23676 Beta virt. eigenvalues -- 0.24202 0.24369 0.25199 0.25843 0.26099 Beta virt. eigenvalues -- 0.26611 0.26973 0.27271 0.27375 0.28223 Beta virt. eigenvalues -- 0.28344 0.28913 0.29332 0.29908 0.30487 Beta virt. eigenvalues -- 0.30961 0.31517 0.31967 0.32281 0.32486 Beta virt. eigenvalues -- 0.33284 0.33582 0.34195 0.34274 0.35330 Beta virt. eigenvalues -- 0.35686 0.36286 0.36510 0.37158 0.37411 Beta virt. eigenvalues -- 0.38025 0.38288 0.38799 0.39054 0.39797 Beta virt. eigenvalues -- 0.40038 0.40284 0.40578 0.41225 0.41584 Beta virt. eigenvalues -- 0.42193 0.42588 0.42868 0.43407 0.43667 Beta virt. eigenvalues -- 0.44065 0.44668 0.45108 0.45265 0.45685 Beta virt. eigenvalues -- 0.46220 0.47160 0.47822 0.48575 0.48672 Beta virt. eigenvalues -- 0.48912 0.49336 0.49975 0.50768 0.51038 Beta virt. eigenvalues -- 0.51199 0.51527 0.52502 0.53071 0.53292 Beta virt. eigenvalues -- 0.53684 0.54162 0.54313 0.54893 0.55255 Beta virt. eigenvalues -- 0.56257 0.57110 0.57469 0.58381 0.58572 Beta virt. eigenvalues -- 0.59286 0.59878 0.60102 0.60366 0.60953 Beta virt. eigenvalues -- 0.61362 0.61812 0.62750 0.63177 0.63520 Beta virt. eigenvalues -- 0.65544 0.65851 0.66747 0.67168 0.67720 Beta virt. eigenvalues -- 0.68558 0.68840 0.69644 0.70317 0.70976 Beta virt. eigenvalues -- 0.71567 0.72562 0.72887 0.73748 0.74963 Beta virt. eigenvalues -- 0.75012 0.75735 0.76025 0.76720 0.77176 Beta virt. eigenvalues -- 0.77679 0.78555 0.79417 0.79893 0.80110 Beta virt. eigenvalues -- 0.80631 0.81844 0.82724 0.82850 0.83583 Beta virt. eigenvalues -- 0.84592 0.84719 0.85236 0.85565 0.86122 Beta virt. eigenvalues -- 0.86755 0.87270 0.87644 0.88401 0.89247 Beta virt. eigenvalues -- 0.89548 0.89916 0.90612 0.90725 0.91452 Beta virt. eigenvalues -- 0.92364 0.92673 0.93353 0.93975 0.94641 Beta virt. eigenvalues -- 0.95019 0.95434 0.95877 0.95980 0.97103 Beta virt. eigenvalues -- 0.98454 0.98824 0.99280 1.00183 1.00855 Beta virt. eigenvalues -- 1.01168 1.01825 1.02372 1.03052 1.03803 Beta virt. eigenvalues -- 1.04195 1.04621 1.05260 1.06019 1.06911 Beta virt. eigenvalues -- 1.07064 1.07226 1.08019 1.08248 1.09485 Beta virt. eigenvalues -- 1.09760 1.10427 1.10871 1.11851 1.12800 Beta virt. eigenvalues -- 1.13411 1.13649 1.14554 1.15597 1.16723 Beta virt. eigenvalues -- 1.16915 1.17719 1.18085 1.19038 1.19990 Beta virt. eigenvalues -- 1.20397 1.20906 1.21541 1.22188 1.22399 Beta virt. eigenvalues -- 1.23527 1.23882 1.24678 1.25488 1.26185 Beta virt. eigenvalues -- 1.26781 1.27890 1.29249 1.29489 1.30396 Beta virt. eigenvalues -- 1.30928 1.32189 1.32795 1.33932 1.34211 Beta virt. eigenvalues -- 1.34911 1.35352 1.36555 1.37736 1.38155 Beta virt. eigenvalues -- 1.38722 1.39171 1.40305 1.41555 1.41827 Beta virt. eigenvalues -- 1.43049 1.43919 1.44442 1.45307 1.45525 Beta virt. eigenvalues -- 1.46510 1.47054 1.47658 1.48566 1.49741 Beta virt. eigenvalues -- 1.49890 1.51208 1.51465 1.52804 1.53560 Beta virt. eigenvalues -- 1.53928 1.54359 1.54778 1.55261 1.55599 Beta virt. eigenvalues -- 1.56121 1.56787 1.57460 1.58301 1.59249 Beta virt. eigenvalues -- 1.60110 1.60716 1.61231 1.61530 1.61975 Beta virt. eigenvalues -- 1.62556 1.63265 1.63556 1.64123 1.64957 Beta virt. eigenvalues -- 1.66045 1.66749 1.67188 1.67996 1.68654 Beta virt. eigenvalues -- 1.68730 1.69490 1.70506 1.71013 1.71836 Beta virt. eigenvalues -- 1.73525 1.74690 1.75158 1.75532 1.76387 Beta virt. eigenvalues -- 1.76655 1.78008 1.78595 1.79154 1.80114 Beta virt. eigenvalues -- 1.80787 1.81245 1.81732 1.84296 1.84561 Beta virt. eigenvalues -- 1.84918 1.85286 1.86521 1.87220 1.88105 Beta virt. eigenvalues -- 1.90223 1.90938 1.91429 1.92461 1.92572 Beta virt. eigenvalues -- 1.93007 1.93314 1.94283 1.94721 1.95936 Beta virt. eigenvalues -- 1.97253 1.97592 1.98635 1.99551 2.00801 Beta virt. eigenvalues -- 2.01627 2.02454 2.03076 2.04347 2.05591 Beta virt. eigenvalues -- 2.06095 2.07261 2.07807 2.08741 2.09283 Beta virt. eigenvalues -- 2.11101 2.11593 2.12481 2.13547 2.14645 Beta virt. eigenvalues -- 2.16484 2.16724 2.17749 2.18357 2.18906 Beta virt. eigenvalues -- 2.19290 2.20333 2.21309 2.22471 2.23390 Beta virt. eigenvalues -- 2.24440 2.26053 2.26976 2.27603 2.27938 Beta virt. eigenvalues -- 2.29203 2.29569 2.30727 2.31746 2.33344 Beta virt. eigenvalues -- 2.34124 2.34193 2.35918 2.36798 2.38691 Beta virt. eigenvalues -- 2.39156 2.40235 2.41871 2.43612 2.45131 Beta virt. eigenvalues -- 2.47188 2.47895 2.48675 2.51144 2.51323 Beta virt. eigenvalues -- 2.54635 2.54712 2.56940 2.58039 2.58728 Beta virt. eigenvalues -- 2.60831 2.62327 2.63214 2.65396 2.66842 Beta virt. eigenvalues -- 2.68365 2.71359 2.72164 2.72860 2.75498 Beta virt. eigenvalues -- 2.77372 2.78739 2.82461 2.84492 2.84850 Beta virt. eigenvalues -- 2.88963 2.90551 2.92995 2.94357 2.96898 Beta virt. eigenvalues -- 2.98109 2.99669 3.00576 3.02936 3.04539 Beta virt. eigenvalues -- 3.06484 3.06618 3.09991 3.11083 3.15239 Beta virt. eigenvalues -- 3.16911 3.22898 3.25245 3.26897 3.28928 Beta virt. eigenvalues -- 3.29213 3.30546 3.31874 3.34570 3.35256 Beta virt. eigenvalues -- 3.35803 3.37805 3.39495 3.40970 3.42284 Beta virt. eigenvalues -- 3.42869 3.44798 3.46047 3.46935 3.48061 Beta virt. eigenvalues -- 3.49094 3.49608 3.51401 3.51776 3.53029 Beta virt. eigenvalues -- 3.54460 3.55037 3.55952 3.56870 3.58399 Beta virt. eigenvalues -- 3.58908 3.59668 3.61078 3.61860 3.63093 Beta virt. eigenvalues -- 3.64049 3.66019 3.66686 3.67451 3.68911 Beta virt. eigenvalues -- 3.69840 3.71212 3.71668 3.72685 3.73426 Beta virt. eigenvalues -- 3.74624 3.76314 3.76708 3.78175 3.79540 Beta virt. eigenvalues -- 3.80067 3.80696 3.82029 3.83045 3.84945 Beta virt. eigenvalues -- 3.85349 3.86294 3.87500 3.88420 3.89469 Beta virt. eigenvalues -- 3.91963 3.92007 3.93283 3.94160 3.94989 Beta virt. eigenvalues -- 3.95795 3.98303 3.98755 3.99838 4.02119 Beta virt. eigenvalues -- 4.03461 4.04620 4.04843 4.05384 4.07442 Beta virt. eigenvalues -- 4.07968 4.08242 4.09606 4.10811 4.13385 Beta virt. eigenvalues -- 4.13903 4.15096 4.15546 4.16607 4.18089 Beta virt. eigenvalues -- 4.19495 4.20536 4.22017 4.24225 4.25630 Beta virt. eigenvalues -- 4.26385 4.26793 4.28230 4.30515 4.30916 Beta virt. eigenvalues -- 4.32230 4.34899 4.36751 4.37647 4.39864 Beta virt. eigenvalues -- 4.40991 4.41609 4.44610 4.46036 4.46371 Beta virt. eigenvalues -- 4.47546 4.49199 4.49921 4.51349 4.53667 Beta virt. eigenvalues -- 4.55156 4.56994 4.57728 4.58427 4.59482 Beta virt. eigenvalues -- 4.61674 4.62534 4.64102 4.64516 4.65627 Beta virt. eigenvalues -- 4.67245 4.68163 4.69141 4.70347 4.71506 Beta virt. eigenvalues -- 4.73622 4.74273 4.75184 4.77585 4.79051 Beta virt. eigenvalues -- 4.81938 4.82310 4.82865 4.84438 4.86974 Beta virt. eigenvalues -- 4.87393 4.89437 4.89762 4.91970 4.92796 Beta virt. eigenvalues -- 4.97282 4.99204 5.01100 5.01575 5.03072 Beta virt. eigenvalues -- 5.03333 5.05876 5.06630 5.07785 5.08839 Beta virt. eigenvalues -- 5.11407 5.12976 5.14569 5.15286 5.16240 Beta virt. eigenvalues -- 5.17565 5.18118 5.20106 5.20950 5.21168 Beta virt. eigenvalues -- 5.22009 5.25314 5.26293 5.28215 5.29292 Beta virt. eigenvalues -- 5.30565 5.32102 5.33532 5.35213 5.37308 Beta virt. eigenvalues -- 5.37561 5.40368 5.41030 5.42980 5.44656 Beta virt. eigenvalues -- 5.46888 5.47040 5.49517 5.49743 5.51684 Beta virt. eigenvalues -- 5.53159 5.55801 5.59128 5.61567 5.64264 Beta virt. eigenvalues -- 5.65337 5.66593 5.70436 5.73360 5.74518 Beta virt. eigenvalues -- 5.80744 5.82495 5.83993 5.87242 5.89314 Beta virt. eigenvalues -- 5.90003 5.92086 5.93961 5.96146 5.97777 Beta virt. eigenvalues -- 5.99761 6.00546 6.01366 6.07826 6.07936 Beta virt. eigenvalues -- 6.11124 6.14407 6.17069 6.19031 6.23874 Beta virt. eigenvalues -- 6.26569 6.29453 6.35958 6.38984 6.43984 Beta virt. eigenvalues -- 6.50252 6.52753 6.55541 6.57837 6.61128 Beta virt. eigenvalues -- 6.62556 6.64059 6.66569 6.67095 6.68788 Beta virt. eigenvalues -- 6.70310 6.71857 6.74238 6.78950 6.80014 Beta virt. eigenvalues -- 6.83036 6.84271 6.89166 6.96160 6.99916 Beta virt. eigenvalues -- 7.06083 7.06775 7.16586 7.17668 7.18522 Beta virt. eigenvalues -- 7.24829 7.25570 7.28927 7.34938 7.35830 Beta virt. eigenvalues -- 7.46709 7.56397 7.66965 7.77362 7.94266 Beta virt. eigenvalues -- 7.96556 8.25320 8.32330 13.28213 14.86889 Beta virt. eigenvalues -- 16.61051 17.38605 17.61002 17.78534 17.95156 Beta virt. eigenvalues -- 18.45829 19.55260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422038 0.444373 -0.023080 -0.003346 -0.058991 -0.037436 2 C 0.444373 6.526845 0.316987 0.501544 -0.238700 -0.064649 3 H -0.023080 0.316987 0.388941 -0.017596 0.022047 -0.001103 4 H -0.003346 0.501544 -0.017596 0.426094 -0.117287 0.012081 5 C -0.058991 -0.238700 0.022047 -0.117287 6.114878 -0.421001 6 C -0.037436 -0.064649 -0.001103 0.012081 -0.421001 6.176896 7 H -0.028646 -0.034896 0.016520 -0.005641 -0.231967 0.407362 8 H 0.005719 0.019052 -0.000749 0.003436 -0.049191 0.404505 9 C -0.004850 -0.030512 0.025724 -0.001991 0.132948 -0.027060 10 H 0.001483 0.013565 0.004707 0.000487 -0.070368 0.020184 11 H -0.001832 -0.006785 -0.046537 0.010474 0.091085 -0.045442 12 C -0.001768 -0.006359 0.003261 -0.000387 -0.091371 0.042599 13 H 0.000133 0.000390 0.000644 -0.000074 0.005816 -0.028518 14 H -0.000227 -0.000059 0.000179 -0.000088 0.000688 0.003584 15 C 0.002515 -0.002549 -0.022358 -0.031394 -0.215021 -0.074616 16 H -0.002731 -0.032916 -0.003131 0.003084 0.027632 0.003796 17 H 0.000193 0.006029 -0.000822 -0.003545 -0.041379 -0.062258 18 H -0.000879 -0.021194 0.005817 -0.021405 -0.145480 0.018432 19 O 0.016513 0.045203 0.000494 0.013332 -0.675002 0.094108 20 H 0.010766 -0.000619 -0.006706 -0.000351 0.033979 -0.026523 21 O 0.000351 0.001015 -0.000122 -0.000031 0.013196 0.010861 22 O -0.000205 -0.003547 -0.000556 -0.000038 0.007475 0.005840 7 8 9 10 11 12 1 H -0.028646 0.005719 -0.004850 0.001483 -0.001832 -0.001768 2 C -0.034896 0.019052 -0.030512 0.013565 -0.006785 -0.006359 3 H 0.016520 -0.000749 0.025724 0.004707 -0.046537 0.003261 4 H -0.005641 0.003436 -0.001991 0.000487 0.010474 -0.000387 5 C -0.231967 -0.049191 0.132948 -0.070368 0.091085 -0.091371 6 C 0.407362 0.404505 -0.027060 0.020184 -0.045442 0.042599 7 H 0.672683 -0.048346 -0.023373 0.023063 -0.098953 0.034565 8 H -0.048346 0.478733 -0.022752 -0.011336 0.022539 -0.013005 9 C -0.023373 -0.022752 5.919073 0.360391 0.400577 -0.276611 10 H 0.023063 -0.011336 0.360391 0.490036 -0.108421 0.035450 11 H -0.098953 0.022539 0.400577 -0.108421 0.790451 -0.164400 12 C 0.034565 -0.013005 -0.276611 0.035450 -0.164400 6.116261 13 H -0.019812 -0.010611 -0.030363 0.000581 -0.009486 0.369334 14 H 0.011728 0.003335 -0.026839 -0.009888 -0.024219 0.368338 15 C 0.037736 -0.056453 -0.031106 0.013540 -0.020567 -0.000628 16 H 0.002021 0.004105 0.003038 -0.012414 -0.000426 0.006383 17 H 0.003300 -0.024156 -0.002219 -0.000394 0.001098 -0.000926 18 H 0.006919 -0.006519 -0.000577 0.004143 -0.007525 0.000760 19 O 0.043172 -0.011384 0.017954 0.003020 0.000035 0.001018 20 H -0.013544 -0.001831 -0.005138 0.000428 0.001227 0.000794 21 O -0.021803 -0.028151 0.004809 -0.005377 0.004802 -0.057550 22 O -0.006064 0.008093 -0.011033 -0.030821 0.029261 -0.067976 13 14 15 16 17 18 1 H 0.000133 -0.000227 0.002515 -0.002731 0.000193 -0.000879 2 C 0.000390 -0.000059 -0.002549 -0.032916 0.006029 -0.021194 3 H 0.000644 0.000179 -0.022358 -0.003131 -0.000822 0.005817 4 H -0.000074 -0.000088 -0.031394 0.003084 -0.003545 -0.021405 5 C 0.005816 0.000688 -0.215021 0.027632 -0.041379 -0.145480 6 C -0.028518 0.003584 -0.074616 0.003796 -0.062258 0.018432 7 H -0.019812 0.011728 0.037736 0.002021 0.003300 0.006919 8 H -0.010611 0.003335 -0.056453 0.004105 -0.024156 -0.006519 9 C -0.030363 -0.026839 -0.031106 0.003038 -0.002219 -0.000577 10 H 0.000581 -0.009888 0.013540 -0.012414 -0.000394 0.004143 11 H -0.009486 -0.024219 -0.020567 -0.000426 0.001098 -0.007525 12 C 0.369334 0.368338 -0.000628 0.006383 -0.000926 0.000760 13 H 0.455163 -0.057524 0.000444 0.000755 0.000116 0.000157 14 H -0.057524 0.453533 0.001239 0.000812 0.000250 0.000056 15 C 0.000444 0.001239 6.507911 0.320340 0.465553 0.477858 16 H 0.000755 0.000812 0.320340 0.360022 -0.015534 -0.019629 17 H 0.000116 0.000250 0.465553 -0.015534 0.434701 -0.015145 18 H 0.000157 0.000056 0.477858 -0.019629 -0.015145 0.459362 19 O -0.001238 0.000288 0.048425 0.004455 0.017895 0.007035 20 H 0.000162 -0.000055 0.003086 -0.005222 0.011663 -0.000360 21 O 0.085203 -0.071758 -0.004561 -0.001734 -0.001059 -0.000024 22 O 0.000978 0.020656 -0.000436 0.000537 0.000613 -0.001085 19 20 21 22 1 H 0.016513 0.010766 0.000351 -0.000205 2 C 0.045203 -0.000619 0.001015 -0.003547 3 H 0.000494 -0.006706 -0.000122 -0.000556 4 H 0.013332 -0.000351 -0.000031 -0.000038 5 C -0.675002 0.033979 0.013196 0.007475 6 C 0.094108 -0.026523 0.010861 0.005840 7 H 0.043172 -0.013544 -0.021803 -0.006064 8 H -0.011384 -0.001831 -0.028151 0.008093 9 C 0.017954 -0.005138 0.004809 -0.011033 10 H 0.003020 0.000428 -0.005377 -0.030821 11 H 0.000035 0.001227 0.004802 0.029261 12 C 0.001018 0.000794 -0.057550 -0.067976 13 H -0.001238 0.000162 0.085203 0.000978 14 H 0.000288 -0.000055 -0.071758 0.020656 15 C 0.048425 0.003086 -0.004561 -0.000436 16 H 0.004455 -0.005222 -0.001734 0.000537 17 H 0.017895 0.011663 -0.001059 0.000613 18 H 0.007035 -0.000360 -0.000024 -0.001085 19 O 9.098825 0.155821 -0.000311 -0.000398 20 H 0.155821 0.712829 0.000064 0.000176 21 O -0.000311 0.000064 8.551231 -0.296943 22 O -0.000398 0.000176 -0.296943 8.694475 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.012690 -0.000977 0.001687 -0.008001 -0.007636 0.003103 2 C -0.000977 0.001075 -0.001925 -0.000772 0.003597 0.002964 3 H 0.001687 -0.001925 0.001239 -0.001414 0.001182 0.001925 4 H -0.008001 -0.000772 -0.001414 0.009916 0.002581 -0.003184 5 C -0.007636 0.003597 0.001182 0.002581 0.001599 -0.016727 6 C 0.003103 0.002964 0.001925 -0.003184 -0.016727 0.005646 7 H 0.002434 -0.000532 -0.000427 -0.000693 0.006107 0.010151 8 H -0.000137 0.000397 0.000194 0.000031 0.000211 0.000009 9 C 0.004264 0.000356 0.002114 -0.000742 -0.003053 -0.000387 10 H 0.001971 0.002147 0.001048 -0.000631 -0.007789 0.011546 11 H -0.008937 -0.003141 -0.004324 0.002749 0.008200 -0.020286 12 C -0.000432 -0.000278 0.000082 0.000225 0.001804 0.003233 13 H -0.000046 0.000221 0.000033 0.000061 0.000089 0.000558 14 H -0.000107 -0.000304 0.000005 0.000009 0.000813 -0.000715 15 C 0.000854 -0.001152 -0.000887 0.001069 -0.000654 0.006493 16 H -0.001107 0.000319 -0.000522 0.002246 0.008666 -0.003892 17 H -0.000675 0.000313 -0.000281 0.000975 0.012746 -0.007274 18 H 0.002695 -0.001980 0.000569 -0.005568 -0.013358 0.010945 19 O -0.000422 -0.000380 -0.000180 0.000232 0.002787 -0.000501 20 H -0.000938 -0.000008 0.000107 0.000784 0.000669 -0.001696 21 O 0.000180 0.001201 0.000035 0.000013 -0.005067 -0.001214 22 O -0.000037 -0.000276 0.000031 -0.000021 0.000620 0.001336 7 8 9 10 11 12 1 H 0.002434 -0.000137 0.004264 0.001971 -0.008937 -0.000432 2 C -0.000532 0.000397 0.000356 0.002147 -0.003141 -0.000278 3 H -0.000427 0.000194 0.002114 0.001048 -0.004324 0.000082 4 H -0.000693 0.000031 -0.000742 -0.000631 0.002749 0.000225 5 C 0.006107 0.000211 -0.003053 -0.007789 0.008200 0.001804 6 C 0.010151 0.000009 -0.000387 0.011546 -0.020286 0.003233 7 H -0.012103 -0.000687 -0.000297 0.002547 -0.000162 -0.000190 8 H -0.000687 -0.002257 0.001252 -0.002532 0.001096 0.002837 9 C -0.000297 0.001252 0.069290 -0.003324 -0.033235 -0.012273 10 H 0.002547 -0.002532 -0.003324 0.049911 -0.060871 0.004165 11 H -0.000162 0.001096 -0.033235 -0.060871 0.124645 -0.014919 12 C -0.000190 0.002837 -0.012273 0.004165 -0.014919 -0.029314 13 H -0.002356 0.002053 -0.002722 0.002042 -0.004979 0.011112 14 H -0.001105 -0.000124 -0.000124 0.000792 0.001639 0.013160 15 C -0.003807 0.000911 -0.000823 -0.000257 0.005241 -0.001846 16 H -0.000792 0.000328 0.000558 -0.001271 0.002315 0.000511 17 H -0.000968 0.000441 -0.000411 -0.003205 0.002371 0.000861 18 H 0.000496 0.000136 -0.000477 0.002581 -0.002326 -0.000822 19 O -0.001230 0.000169 -0.000084 -0.000190 0.000925 -0.000292 20 H 0.000305 -0.000057 0.000144 -0.000225 0.000156 0.000086 21 O 0.003279 -0.003621 0.005331 0.012435 -0.008242 -0.005938 22 O 0.000100 0.001342 0.002393 -0.015689 0.004945 0.010827 13 14 15 16 17 18 1 H -0.000046 -0.000107 0.000854 -0.001107 -0.000675 0.002695 2 C 0.000221 -0.000304 -0.001152 0.000319 0.000313 -0.001980 3 H 0.000033 0.000005 -0.000887 -0.000522 -0.000281 0.000569 4 H 0.000061 0.000009 0.001069 0.002246 0.000975 -0.005568 5 C 0.000089 0.000813 -0.000654 0.008666 0.012746 -0.013358 6 C 0.000558 -0.000715 0.006493 -0.003892 -0.007274 0.010945 7 H -0.002356 -0.001105 -0.003807 -0.000792 -0.000968 0.000496 8 H 0.002053 -0.000124 0.000911 0.000328 0.000441 0.000136 9 C -0.002722 -0.000124 -0.000823 0.000558 -0.000411 -0.000477 10 H 0.002042 0.000792 -0.000257 -0.001271 -0.003205 0.002581 11 H -0.004979 0.001639 0.005241 0.002315 0.002371 -0.002326 12 C 0.011112 0.013160 -0.001846 0.000511 0.000861 -0.000822 13 H 0.000961 -0.000165 -0.000777 -0.000045 0.000064 -0.000145 14 H -0.000165 -0.005740 -0.000599 -0.000096 0.000045 -0.000111 15 C -0.000777 -0.000599 0.012090 -0.005309 -0.008252 -0.002632 16 H -0.000045 -0.000096 -0.005309 0.008375 0.007656 -0.018380 17 H 0.000064 0.000045 -0.008252 0.007656 0.013146 -0.019642 18 H -0.000145 -0.000111 -0.002632 -0.018380 -0.019642 0.050617 19 O -0.000137 -0.000020 -0.000283 -0.000121 -0.000015 -0.000288 20 H 0.000043 0.000030 0.000490 0.000696 0.001074 -0.002314 21 O -0.003960 -0.005599 0.000741 0.000079 -0.000894 0.000629 22 O 0.001972 -0.003718 0.002461 0.000120 0.001441 -0.000581 19 20 21 22 1 H -0.000422 -0.000938 0.000180 -0.000037 2 C -0.000380 -0.000008 0.001201 -0.000276 3 H -0.000180 0.000107 0.000035 0.000031 4 H 0.000232 0.000784 0.000013 -0.000021 5 C 0.002787 0.000669 -0.005067 0.000620 6 C -0.000501 -0.001696 -0.001214 0.001336 7 H -0.001230 0.000305 0.003279 0.000100 8 H 0.000169 -0.000057 -0.003621 0.001342 9 C -0.000084 0.000144 0.005331 0.002393 10 H -0.000190 -0.000225 0.012435 -0.015689 11 H 0.000925 0.000156 -0.008242 0.004945 12 C -0.000292 0.000086 -0.005938 0.010827 13 H -0.000137 0.000043 -0.003960 0.001972 14 H -0.000020 0.000030 -0.005599 -0.003718 15 C -0.000283 0.000490 0.000741 0.002461 16 H -0.000121 0.000696 0.000079 0.000120 17 H -0.000015 0.001074 -0.000894 0.001441 18 H -0.000288 -0.002314 0.000629 -0.000581 19 O -0.000318 0.000204 0.000125 0.000116 20 H 0.000204 0.000529 -0.000168 0.000050 21 O 0.000125 -0.000168 0.461255 -0.161331 22 O 0.000116 0.000050 -0.161331 0.858424 Mulliken charges and spin densities: 1 2 1 H 0.259907 0.000424 2 C -1.432220 0.000865 3 H 0.337440 0.000289 4 H 0.232642 -0.000134 5 C 1.906016 -0.002612 6 C -0.411643 0.002035 7 H 0.273975 0.000070 8 H 0.334969 0.001991 9 C -0.370091 0.027749 10 H 0.277937 -0.004798 11 H 0.183044 -0.007142 12 C -0.297781 -0.017401 13 H 0.237751 0.003879 14 H 0.325972 -0.002032 15 C -1.418958 0.003074 16 H 0.356755 0.000334 17 H 0.226026 -0.000487 18 H 0.259283 0.000043 19 O -0.879261 0.000096 20 H 0.129351 -0.000039 21 O -0.182111 0.289270 22 O -0.349004 0.704526 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.602231 0.001444 5 C 1.906016 -0.002612 6 C 0.197301 0.004097 9 C 0.090890 0.015810 12 C 0.265942 -0.015555 15 C -0.576894 0.002964 19 O -0.749910 0.000057 21 O -0.182111 0.289270 22 O -0.349004 0.704526 Electronic spatial extent (au): = 1666.3805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9849 Y= -2.1528 Z= -1.5729 Tot= 3.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5700 YY= -55.1577 ZZ= -59.2773 XY= -7.9200 XZ= 2.5637 YZ= -0.2565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2350 YY= 2.1773 ZZ= -1.9423 XY= -7.9200 XZ= 2.5637 YZ= -0.2565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2473 YYY= 1.0480 ZZZ= -0.1301 XYY= 2.9295 XXY= -8.8628 XXZ= -0.9607 XZZ= 10.2750 YZZ= -0.4931 YYZ= 3.3914 XYZ= 0.1448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1437.4998 YYYY= -346.5379 ZZZZ= -258.4090 XXXY= -79.4857 XXXZ= -22.1173 YYYX= -1.4878 YYYZ= -0.0622 ZZZX= 0.6436 ZZZY= -1.1149 XXYY= -310.0336 XXZZ= -305.8021 YYZZ= -97.9749 XXYZ= 6.5808 YYXZ= -4.0149 ZZXY= -0.2406 N-N= 4.884251308835D+02 E-N=-2.056980629809D+03 KE= 4.593166769783D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00803 -0.00286 -0.00268 2 C(13) 0.00011 0.12327 0.04398 0.04112 3 H(1) 0.00001 0.05104 0.01821 0.01703 4 H(1) 0.00001 0.06674 0.02381 0.02226 5 C(13) 0.00013 0.14821 0.05289 0.04944 6 C(13) -0.00018 -0.19689 -0.07026 -0.06568 7 H(1) 0.00008 0.34328 0.12249 0.11451 8 H(1) 0.00003 0.14056 0.05015 0.04688 9 C(13) 0.00540 6.06841 2.16536 2.02420 10 H(1) -0.00019 -0.85511 -0.30512 -0.28523 11 H(1) -0.00042 -1.85670 -0.66252 -0.61933 12 C(13) -0.01100 -12.37030 -4.41403 -4.12629 13 H(1) 0.00005 0.21932 0.07826 0.07316 14 H(1) 0.00387 17.28188 6.16660 5.76462 15 C(13) 0.00000 -0.00078 -0.00028 -0.00026 16 H(1) 0.00000 0.00049 0.00018 0.00016 17 H(1) 0.00001 0.03920 0.01399 0.01308 18 H(1) 0.00000 0.00318 0.00113 0.00106 19 O(17) -0.00001 0.00884 0.00315 0.00295 20 H(1) 0.00000 0.00778 0.00278 0.00259 21 O(17) 0.04060 -24.61127 -8.78191 -8.20943 22 O(17) 0.03989 -24.17980 -8.62795 -8.06551 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001008 -0.000282 -0.000726 2 Atom 0.001537 -0.000680 -0.000857 3 Atom 0.001264 -0.000594 -0.000670 4 Atom 0.000962 -0.000456 -0.000507 5 Atom 0.002885 -0.001408 -0.001477 6 Atom 0.006043 -0.002299 -0.003744 7 Atom 0.002654 -0.001085 -0.001569 8 Atom 0.008781 -0.005278 -0.003503 9 Atom 0.014167 -0.009194 -0.004973 10 Atom 0.006568 -0.004334 -0.002234 11 Atom 0.000727 0.001644 -0.002371 12 Atom -0.004639 0.011979 -0.007339 13 Atom -0.004750 0.012466 -0.007716 14 Atom -0.010220 0.015042 -0.004822 15 Atom 0.002652 -0.001382 -0.001270 16 Atom 0.002669 -0.001644 -0.001025 17 Atom 0.003005 -0.001199 -0.001807 18 Atom 0.001436 -0.000719 -0.000717 19 Atom 0.001701 -0.000947 -0.000755 20 Atom 0.001143 -0.000598 -0.000545 21 Atom 1.169164 -0.334097 -0.835067 22 Atom 2.189159 -0.699383 -1.489776 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000892 0.000025 -0.000005 2 Atom 0.000791 0.000235 0.000080 3 Atom 0.000945 0.000769 0.000328 4 Atom 0.000352 0.000224 0.000043 5 Atom 0.000536 -0.000073 -0.000011 6 Atom 0.003125 -0.001066 -0.000223 7 Atom 0.002687 -0.001832 -0.001000 8 Atom 0.000033 -0.004832 -0.000222 9 Atom -0.000427 0.018967 -0.003702 10 Atom 0.007089 0.008049 0.001911 11 Atom 0.004172 0.002540 0.002288 12 Atom 0.012727 0.004284 0.003291 13 Atom 0.006940 -0.002099 -0.004474 14 Atom 0.003069 0.001081 0.008596 15 Atom -0.000561 0.000681 -0.000085 16 Atom -0.000438 0.001836 -0.000254 17 Atom -0.001613 0.000155 -0.000115 18 Atom -0.000366 0.000397 -0.000078 19 Atom 0.000170 -0.000707 -0.000060 20 Atom 0.000005 -0.000297 -0.000011 21 Atom -0.937995 -0.132306 0.096055 22 Atom -1.732189 -0.219525 0.126091 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.400 -0.143 -0.133 -0.3777 0.7276 0.5727 1 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 0.2540 -0.5133 0.8197 Bcc 0.0015 0.781 0.279 0.261 0.8904 0.4550 0.0091 Baa -0.0009 -0.125 -0.045 -0.042 -0.2972 0.9516 -0.0783 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.1119 0.0467 0.9926 Bcc 0.0018 0.243 0.087 0.081 0.9482 0.3038 0.0926 Baa -0.0010 -0.529 -0.189 -0.176 -0.3568 0.9292 -0.0959 3 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 -0.3198 -0.0251 0.9471 Bcc 0.0019 1.029 0.367 0.343 0.8777 0.3686 0.3062 Baa -0.0005 -0.293 -0.104 -0.098 -0.2567 0.6428 0.7218 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.0710 0.7322 -0.6774 Bcc 0.0011 0.575 0.205 0.192 0.9639 0.2251 0.1423 Baa -0.0015 -0.198 -0.071 -0.066 -0.0251 0.3329 0.9426 5 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 -0.1205 0.9351 -0.3334 Bcc 0.0030 0.396 0.141 0.132 0.9924 0.1220 -0.0167 Baa -0.0039 -0.521 -0.186 -0.174 0.1617 -0.1826 0.9698 6 C(13) Bbb -0.0033 -0.444 -0.159 -0.148 -0.2859 0.9319 0.2232 Bcc 0.0072 0.965 0.344 0.322 0.9445 0.3133 -0.0985 Baa -0.0025 -1.331 -0.475 -0.444 -0.4176 0.8974 0.1427 7 H(1) Bbb -0.0023 -1.202 -0.429 -0.401 0.3445 0.0110 0.9387 Bcc 0.0047 2.533 0.904 0.845 0.8408 0.4412 -0.3137 Baa -0.0054 -2.899 -1.034 -0.967 0.1955 0.7904 0.5805 8 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.2625 -0.6125 0.7456 Bcc 0.0105 5.578 1.990 1.861 0.9449 0.0066 -0.3272 Baa -0.0177 -2.372 -0.846 -0.791 -0.4797 0.3307 0.8127 9 C(13) Bbb -0.0083 -1.116 -0.398 -0.372 0.2276 0.9415 -0.2487 Bcc 0.0260 3.488 1.245 1.163 0.8474 -0.0657 0.5269 Baa -0.0089 -4.739 -1.691 -1.581 -0.5609 0.6699 0.4865 10 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 -0.1230 -0.6486 0.7511 Bcc 0.0141 7.515 2.681 2.507 0.8187 0.3614 0.4462 Baa -0.0038 -2.027 -0.723 -0.676 -0.5094 0.0289 0.8601 11 H(1) Bbb -0.0029 -1.528 -0.545 -0.510 -0.5815 0.7252 -0.3688 Bcc 0.0067 3.555 1.269 1.186 0.6344 0.6880 0.3526 Baa -0.0126 -1.692 -0.604 -0.564 0.8207 -0.3661 -0.4387 12 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.3109 -0.3580 0.8804 Bcc 0.0198 2.653 0.947 0.885 0.4794 0.8589 0.1800 Baa -0.0089 -4.736 -1.690 -1.580 0.3247 0.0918 0.9414 13 H(1) Bbb -0.0071 -3.768 -1.345 -1.257 0.8864 -0.3767 -0.2690 Bcc 0.0159 8.504 3.034 2.836 0.3299 0.9218 -0.2036 Baa -0.0106 -5.650 -2.016 -1.885 0.9934 -0.1130 -0.0177 14 H(1) Bbb -0.0080 -4.281 -1.528 -1.428 -0.0227 -0.3465 0.9378 Bcc 0.0186 9.931 3.544 3.313 0.1121 0.9312 0.3468 Baa -0.0015 -0.196 -0.070 -0.065 0.1515 0.9829 -0.1045 15 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.1479 0.1271 0.9808 Bcc 0.0028 0.382 0.136 0.127 0.9773 -0.1331 0.1646 Baa -0.0018 -0.970 -0.346 -0.324 -0.2943 0.4710 0.8316 16 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.2604 0.8767 -0.4044 Bcc 0.0035 1.854 0.662 0.619 0.9195 -0.0976 0.3807 Baa -0.0018 -0.986 -0.352 -0.329 0.1344 0.4872 0.8629 17 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.2943 0.8119 -0.5042 Bcc 0.0036 1.899 0.678 0.633 0.9462 -0.3217 0.0343 Baa -0.0008 -0.425 -0.152 -0.142 -0.0480 0.5854 0.8093 18 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 0.2325 0.7945 -0.5610 Bcc 0.0016 0.837 0.298 0.279 0.9714 -0.1613 0.1743 Baa -0.0010 0.070 0.025 0.023 0.0843 0.8488 0.5220 19 O(17) Bbb -0.0009 0.068 0.024 0.023 0.2520 -0.5250 0.8130 Bcc 0.0019 -0.138 -0.049 -0.046 0.9641 0.0630 -0.2581 Baa -0.0006 -0.324 -0.115 -0.108 0.1108 0.7397 0.6638 20 H(1) Bbb -0.0006 -0.313 -0.112 -0.104 0.1270 -0.6730 0.7287 Bcc 0.0012 0.637 0.227 0.212 0.9857 0.0036 -0.1685 Baa -0.8573 62.035 22.136 20.693 -0.1071 -0.3620 0.9260 21 O(17) Bbb -0.7727 55.912 19.951 18.650 0.4242 0.8257 0.3719 Bcc 1.6300 -117.947 -42.086 -39.343 0.8992 -0.4326 -0.0651 Baa -1.5285 110.600 39.465 36.892 0.2891 0.7029 -0.6499 22 O(17) Bbb -1.4858 107.514 38.364 35.863 0.3146 0.5714 0.7580 Bcc 3.0143 -218.114 -77.829 -72.755 0.9041 -0.4236 -0.0559 --------------------------------------------------------------------------------- 1\1\GINC-NODE132\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M035\\0,2\H,-2.3342118 28,-1.951600141,-0.0569570492\C,-2.32596924,-1.0539886487,-0.675429354 \H,-1.8170455729,-1.276699276,-1.6134861943\H,-3.3589659078,-0.7958499 394,-0.9171958349\C,-1.6565024179,0.0987670646,0.0696414464\C,-0.26095 4161,-0.2800908435,0.5702807649\H,-0.3825180912,-1.0828855618,1.301885 0807\H,0.1387995828,0.578749386,1.1120535323\C,0.726865683,-0.71743317 95,-0.5042728191\H,0.8182327588,0.0330311777,-1.2908393309\H,0.3915923 437,-1.6399511593,-0.9828292547\C,2.1124348338,-0.9824314535,0.0458426 277\H,2.0909418068,-1.6539734898,0.9038372496\H,2.7837346214,-1.375304 0667,-0.7163022495\C,-1.6233547736,1.3549705099,-0.7975038058\H,-1.076 1693871,1.1911400588,-1.7256589023\H,-1.1542564924,2.1757030957,-0.255 876671\H,-2.6388769036,1.6543276529,-1.0662040491\O,-2.3816412417,0.37 03125952,1.2702856086\H,-3.2631527788,0.6639123789,1.0357752536\O,2.72 20097304,0.222900491,0.5701553468\O,3.0383984352,1.0511823485,-0.38221 83958\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0455643\S2=0.754595\ S2-1=0.\S2A=0.750014\RMSD=8.577e-09\RMSF=9.003e-06\Dipole=-0.7818275,- 0.8535112,-0.6086354\Quadrupole=-0.1329348,1.5909114,-1.4579766,-5.877 5056,1.9476031,-0.1851553\PG=C01 [X(C6H13O3)]\\@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 4 days 19 hours 48 minutes 52.2 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 20:53:26 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: "25-mhhp-r035-avtz.chk" ---- M035 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.334211828,-1.951600141,-0.0569570492 C,0,-2.32596924,-1.0539886487,-0.675429354 H,0,-1.8170455729,-1.276699276,-1.6134861943 H,0,-3.3589659078,-0.7958499394,-0.9171958349 C,0,-1.6565024179,0.0987670646,0.0696414464 C,0,-0.260954161,-0.2800908435,0.5702807649 H,0,-0.3825180912,-1.0828855618,1.3018850807 H,0,0.1387995828,0.578749386,1.1120535323 C,0,0.726865683,-0.7174331795,-0.5042728191 H,0,0.8182327588,0.0330311777,-1.2908393309 H,0,0.3915923437,-1.6399511593,-0.9828292547 C,0,2.1124348338,-0.9824314535,0.0458426277 H,0,2.0909418068,-1.6539734898,0.9038372496 H,0,2.7837346214,-1.3753040667,-0.7163022495 C,0,-1.6233547736,1.3549705099,-0.7975038058 H,0,-1.0761693871,1.1911400588,-1.7256589023 H,0,-1.1542564924,2.1757030957,-0.255876671 H,0,-2.6388769036,1.6543276529,-1.0662040491 O,0,-2.3816412417,0.3703125952,1.2702856086 H,0,-3.2631527788,0.6639123789,1.0357752536 O,0,2.7220097304,0.222900491,0.5701553468 O,0,3.0383984352,1.0511823485,-0.3822183958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5271 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5303 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5268 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4287 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5237 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.091 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.092 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5142 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4489 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0923 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9583 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3012 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.8745 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2492 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3694 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.4227 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.6759 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1399 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.871 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7008 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3284 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6977 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 103.5912 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.3865 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4225 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.556 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.5668 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6481 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.4722 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.7862 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.426 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.6394 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.784 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.9104 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 107.8 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.997 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.0767 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.8988 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.7692 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.9297 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 103.6521 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.0999 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.772 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.2919 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.1832 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6901 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.367 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4296 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6315 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5293 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.9286 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.2081 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -60.2221 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.3303 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.9492 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 178.519 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.398 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.3224 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 59.2473 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -63.9992 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -178.4694 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 58.5098 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 171.2735 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 56.8032 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -66.2176 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.6447 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -60.8255 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 176.1537 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.5697 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.3944 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 59.7228 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.8076 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.2284 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.9 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.8951 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 58.8591 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.8125 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -63.6323 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 176.9652 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 57.7365 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 54.5159 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -64.2812 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 175.916 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 175.9289 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 57.1318 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -62.671 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -67.3185 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 173.8844 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 54.0815 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.0843 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.1038 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -64.7792 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.5195 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.461 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 58.656 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.7978 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.2218 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 173.3388 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -70.3207 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 168.7838 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 52.57 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 -2.334212 -1.951600 -0.056957 2 6 0 -2.325969 -1.053989 -0.675429 3 1 0 -1.817046 -1.276699 -1.613486 4 1 0 -3.358966 -0.795850 -0.917196 5 6 0 -1.656502 0.098767 0.069641 6 6 0 -0.260954 -0.280091 0.570281 7 1 0 -0.382518 -1.082886 1.301885 8 1 0 0.138800 0.578749 1.112054 9 6 0 0.726866 -0.717433 -0.504273 10 1 0 0.818233 0.033031 -1.290839 11 1 0 0.391592 -1.639951 -0.982829 12 6 0 2.112435 -0.982431 0.045843 13 1 0 2.090942 -1.653973 0.903837 14 1 0 2.783735 -1.375304 -0.716302 15 6 0 -1.623355 1.354971 -0.797504 16 1 0 -1.076169 1.191140 -1.725659 17 1 0 -1.154256 2.175703 -0.255877 18 1 0 -2.638877 1.654328 -1.066204 19 8 0 -2.381641 0.370313 1.270286 20 1 0 -3.263153 0.663912 1.035775 21 8 0 2.722010 0.222900 0.570155 22 8 0 3.038398 1.051182 -0.382218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090084 0.000000 3 H 1.773622 1.090208 0.000000 4 H 1.768019 1.091865 1.758850 0.000000 5 C 2.163174 1.527142 2.179587 2.161613 0.000000 6 C 2.736013 2.532785 2.860679 3.475093 1.530271 7 H 2.531842 2.772654 3.254969 3.723701 2.130203 8 H 3.726264 3.454854 3.833613 4.271035 2.130755 9 C 3.330684 3.076096 2.831010 4.107393 2.583796 10 H 3.924173 3.383245 2.960437 4.275002 2.824809 11 H 2.895578 2.796960 2.325459 3.844932 2.885399 12 C 4.552200 4.497197 4.275603 5.558640 3.921026 13 H 4.538027 4.728971 4.663863 5.809822 4.220346 14 H 5.192324 5.119960 4.688480 6.173240 4.744080 15 C 3.462244 2.512300 2.762070 2.766352 1.526790 16 H 3.774129 2.775893 2.579091 3.132555 2.180176 17 H 4.297266 3.461191 3.768484 3.758752 2.161452 18 H 3.756876 2.754196 3.092870 2.558144 2.162169 19 O 2.674902 2.411958 3.368613 2.664615 1.428674 20 H 2.982935 2.599561 3.588285 2.440119 1.958093 21 O 5.539594 5.353879 5.255484 6.342581 4.408774 22 O 6.163395 5.770109 5.523621 6.680120 4.811794 6 7 8 9 10 6 C 0.000000 7 H 1.092933 0.000000 8 H 1.091296 1.751810 0.000000 9 C 1.523720 2.150929 2.153700 0.000000 10 H 2.174042 3.067457 2.556038 1.090977 0.000000 11 H 2.164991 2.475780 3.061874 1.092000 1.753785 12 C 2.530078 2.795089 2.733007 1.514151 2.119633 13 H 2.744126 2.569550 2.973090 2.172691 3.046700 14 H 3.482085 3.766131 3.762564 2.169899 2.485296 15 C 2.529900 3.448224 2.711847 3.147122 2.819974 16 H 2.846126 3.849463 3.147028 2.895751 2.262530 17 H 2.740702 3.693319 2.468499 3.459850 3.090777 18 H 3.474849 4.265130 3.690144 4.155627 3.825006 19 O 2.326015 2.471695 2.533990 3.740998 4.112458 20 H 3.181356 3.379375 3.403873 4.494453 4.740132 21 O 3.025074 3.446534 2.663317 2.453410 2.669029 22 O 3.683106 4.369568 3.296015 2.913088 2.606024 11 12 13 14 15 11 H 0.000000 12 C 2.109928 0.000000 13 H 2.539192 1.089764 0.000000 14 H 2.421450 1.088971 1.783948 0.000000 15 C 3.614404 4.486737 5.073885 5.184923 0.000000 16 H 3.274324 4.246154 5.003950 4.743869 1.089828 17 H 4.180589 4.553693 5.151958 5.322539 1.089502 18 H 4.476937 5.546540 6.098943 6.221400 1.092291 19 O 4.099818 4.850350 4.923009 5.803001 2.412530 20 H 4.768618 5.708534 5.835780 6.617630 2.554880 21 O 3.363454 1.448900 2.008045 2.052569 4.694067 22 O 3.822109 2.275133 3.141573 2.462580 4.690063 16 17 18 19 20 16 H 0.000000 17 H 1.770797 0.000000 18 H 1.758260 1.769904 0.000000 19 O 3.369525 2.663659 2.678441 0.000000 20 H 3.561795 2.898503 2.406026 0.958258 0.000000 21 O 4.542512 4.418281 5.784960 5.153559 6.019424 22 O 4.330599 4.342679 5.750050 5.707117 6.470721 21 22 21 O 0.000000 22 O 1.301218 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.325225 -1.948832 -0.077829 2 6 0 -2.312384 -1.046344 -0.689084 3 1 0 -1.799815 -1.262664 -1.626651 4 1 0 -3.343765 -0.784086 -0.933301 5 6 0 -1.643778 0.099012 0.068074 6 6 0 -0.251239 -0.286796 0.571776 7 1 0 -0.377698 -1.095130 1.296419 8 1 0 0.147933 0.566848 1.122121 9 6 0 0.740370 -0.717675 -0.501899 10 1 0 0.836764 0.038832 -1.282051 11 1 0 0.405266 -1.635636 -0.989256 12 6 0 2.122951 -0.990000 0.052142 13 1 0 2.096282 -1.668305 0.904654 14 1 0 2.796765 -1.378222 -0.710167 15 6 0 -1.604187 1.362006 -0.788877 16 1 0 -1.053277 1.204405 -1.715906 17 1 0 -1.135751 2.177398 -0.238678 18 1 0 -2.617890 1.665659 -1.059621 19 8 0 -2.373610 0.362535 1.267661 20 1 0 -3.253465 0.659872 1.031645 21 8 0 2.732745 0.209817 0.588708 22 8 0 3.055050 1.044979 -0.355640 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0088293 0.7548004 0.7224190 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 488.4399602601 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 488.4251308835 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.55D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r035-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 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) = -462.045564321 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12548148D+03 **** Warning!!: The largest beta MO coefficient is 0.13063814D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.61D+01 1.40D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.47D+00 4.68D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.76D-01 7.76D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.39D-03 9.54D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 9.35D-05 1.14D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.00D-06 9.89D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.00D-08 9.28D-06. 40 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.69D-11 8.47D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 8.71D-13 7.31D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 6.99D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.17D-15 5.36D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.61D-15 5.65D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-15 6.65D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 5.19D-15 5.73D-09. 3 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 3.07D-15 3.73D-09. 3 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 5.39D-15 5.90D-09. 3 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 9.90D-15 6.64D-09. 3 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 5.76D-15 4.20D-09. 3 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.21D-15 2.34D-09. 3 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 3.61D-15 3.56D-09. 3 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 4.25D-15 3.34D-09. 3 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 1.01D-14 5.90D-09. 2 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 8.93D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 546 with 69 vectors. Isotropic polarizability for W= 0.000000 88.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37387 -19.32156 -19.25172 -10.35286 -10.35016 Alpha occ. eigenvalues -- -10.29969 -10.28516 -10.28005 -10.27820 -1.30834 Alpha occ. eigenvalues -- -1.13050 -0.98887 -0.91460 -0.86145 -0.79758 Alpha occ. eigenvalues -- -0.78890 -0.72007 -0.65853 -0.62146 -0.60681 Alpha occ. eigenvalues -- -0.59777 -0.57812 -0.55611 -0.55393 -0.51749 Alpha occ. eigenvalues -- -0.50822 -0.50478 -0.47844 -0.47142 -0.44718 Alpha occ. eigenvalues -- -0.44351 -0.43723 -0.42737 -0.40414 -0.36897 Alpha occ. eigenvalues -- -0.36401 -0.36309 Alpha virt. eigenvalues -- 0.02603 0.03183 0.03882 0.04123 0.05085 Alpha virt. eigenvalues -- 0.05316 0.05797 0.06155 0.06336 0.07424 Alpha virt. eigenvalues -- 0.07953 0.08414 0.08629 0.09799 0.10881 Alpha virt. eigenvalues -- 0.10891 0.11095 0.11836 0.12103 0.12271 Alpha virt. eigenvalues -- 0.13201 0.13484 0.13788 0.14059 0.14630 Alpha virt. eigenvalues -- 0.14762 0.15070 0.15457 0.15850 0.16334 Alpha virt. eigenvalues -- 0.17163 0.17449 0.17786 0.18395 0.18504 Alpha virt. eigenvalues -- 0.19629 0.20073 0.20474 0.21225 0.22120 Alpha virt. eigenvalues -- 0.22408 0.22946 0.23196 0.23469 0.24140 Alpha virt. eigenvalues -- 0.24301 0.24855 0.25780 0.26015 0.26449 Alpha virt. eigenvalues -- 0.26867 0.27099 0.27372 0.28084 0.28284 Alpha virt. eigenvalues -- 0.28713 0.29121 0.29837 0.30462 0.30938 Alpha virt. eigenvalues -- 0.31420 0.31849 0.32218 0.32477 0.33253 Alpha virt. eigenvalues -- 0.33560 0.34161 0.34261 0.35259 0.35639 Alpha virt. eigenvalues -- 0.36259 0.36466 0.37127 0.37371 0.37999 Alpha virt. eigenvalues -- 0.38272 0.38767 0.39028 0.39747 0.40030 Alpha virt. eigenvalues -- 0.40272 0.40571 0.41187 0.41549 0.42128 Alpha virt. eigenvalues -- 0.42564 0.42848 0.43360 0.43634 0.44026 Alpha virt. eigenvalues -- 0.44648 0.45089 0.45255 0.45630 0.46169 Alpha virt. eigenvalues -- 0.47096 0.47782 0.48548 0.48637 0.48881 Alpha virt. eigenvalues -- 0.49325 0.49963 0.50726 0.51011 0.51174 Alpha virt. eigenvalues -- 0.51508 0.52460 0.53045 0.53285 0.53625 Alpha virt. eigenvalues -- 0.54128 0.54281 0.54838 0.55230 0.56225 Alpha virt. eigenvalues -- 0.57094 0.57393 0.58348 0.58555 0.59269 Alpha virt. eigenvalues -- 0.59822 0.60073 0.60270 0.60932 0.61344 Alpha virt. eigenvalues -- 0.61705 0.62705 0.63141 0.63462 0.65511 Alpha virt. eigenvalues -- 0.65788 0.66728 0.67160 0.67680 0.68522 Alpha virt. eigenvalues -- 0.68809 0.69612 0.70229 0.70733 0.71546 Alpha virt. eigenvalues -- 0.72520 0.72880 0.73705 0.74908 0.74980 Alpha virt. eigenvalues -- 0.75681 0.75814 0.76615 0.77154 0.77466 Alpha virt. eigenvalues -- 0.78540 0.79330 0.79697 0.80072 0.80487 Alpha virt. eigenvalues -- 0.81792 0.82625 0.82775 0.83512 0.84513 Alpha virt. eigenvalues -- 0.84651 0.85111 0.85521 0.86085 0.86701 Alpha virt. eigenvalues -- 0.87145 0.87545 0.88299 0.89123 0.89464 Alpha virt. eigenvalues -- 0.89884 0.90586 0.90660 0.91443 0.92345 Alpha virt. eigenvalues -- 0.92587 0.93262 0.93924 0.94527 0.94915 Alpha virt. eigenvalues -- 0.95347 0.95705 0.95893 0.96960 0.98392 Alpha virt. eigenvalues -- 0.98753 0.99211 1.00069 1.00781 1.01123 Alpha virt. eigenvalues -- 1.01792 1.02285 1.02905 1.03741 1.04108 Alpha virt. eigenvalues -- 1.04565 1.05163 1.05844 1.06878 1.06931 Alpha virt. eigenvalues -- 1.07166 1.07955 1.08195 1.09456 1.09708 Alpha virt. eigenvalues -- 1.10365 1.10780 1.11787 1.12729 1.13381 Alpha virt. eigenvalues -- 1.13604 1.14546 1.15540 1.16719 1.16878 Alpha virt. eigenvalues -- 1.17712 1.18047 1.19017 1.19965 1.20334 Alpha virt. eigenvalues -- 1.20895 1.21525 1.22165 1.22372 1.23407 Alpha virt. eigenvalues -- 1.23822 1.24613 1.25450 1.26149 1.26715 Alpha virt. eigenvalues -- 1.27865 1.29203 1.29422 1.30339 1.30903 Alpha virt. eigenvalues -- 1.32169 1.32762 1.33776 1.34086 1.34850 Alpha virt. eigenvalues -- 1.35331 1.36540 1.37691 1.38142 1.38577 Alpha virt. eigenvalues -- 1.39124 1.40263 1.41487 1.41783 1.42942 Alpha virt. eigenvalues -- 1.43886 1.44393 1.45223 1.45466 1.46371 Alpha virt. eigenvalues -- 1.46967 1.47615 1.48486 1.49628 1.49827 Alpha virt. eigenvalues -- 1.51161 1.51402 1.52679 1.53480 1.53901 Alpha virt. eigenvalues -- 1.54332 1.54751 1.55188 1.55557 1.56073 Alpha virt. eigenvalues -- 1.56682 1.57417 1.58255 1.59205 1.60053 Alpha virt. eigenvalues -- 1.60670 1.61121 1.61503 1.61899 1.62521 Alpha virt. eigenvalues -- 1.63197 1.63533 1.64079 1.64936 1.65951 Alpha virt. eigenvalues -- 1.66710 1.67092 1.67943 1.68537 1.68718 Alpha virt. eigenvalues -- 1.69469 1.70370 1.70973 1.71808 1.73457 Alpha virt. eigenvalues -- 1.74549 1.75109 1.75492 1.76299 1.76630 Alpha virt. eigenvalues -- 1.77861 1.78551 1.79124 1.80026 1.80753 Alpha virt. eigenvalues -- 1.81174 1.81612 1.84154 1.84474 1.84863 Alpha virt. eigenvalues -- 1.85194 1.86464 1.87189 1.87877 1.90125 Alpha virt. eigenvalues -- 1.90882 1.91242 1.92389 1.92491 1.92944 Alpha virt. eigenvalues -- 1.93246 1.94203 1.94658 1.95791 1.97108 Alpha virt. eigenvalues -- 1.97284 1.98483 1.99451 2.00639 2.01361 Alpha virt. eigenvalues -- 2.02379 2.02897 2.04209 2.05511 2.05969 Alpha virt. eigenvalues -- 2.06833 2.07544 2.08665 2.08940 2.10875 Alpha virt. eigenvalues -- 2.11356 2.12375 2.13373 2.14382 2.16036 Alpha virt. eigenvalues -- 2.16330 2.17493 2.18259 2.18547 2.19027 Alpha virt. eigenvalues -- 2.20021 2.20924 2.22160 2.23175 2.24075 Alpha virt. eigenvalues -- 2.25686 2.26324 2.27111 2.27825 2.28668 Alpha virt. eigenvalues -- 2.29206 2.30554 2.31303 2.33225 2.33745 Alpha virt. eigenvalues -- 2.34056 2.35857 2.36637 2.38497 2.38818 Alpha virt. eigenvalues -- 2.39840 2.41758 2.43166 2.44991 2.47043 Alpha virt. eigenvalues -- 2.47462 2.48392 2.50953 2.51064 2.54469 Alpha virt. eigenvalues -- 2.54578 2.56813 2.57845 2.58520 2.60584 Alpha virt. eigenvalues -- 2.62280 2.63047 2.65000 2.66753 2.67865 Alpha virt. eigenvalues -- 2.71023 2.72042 2.72663 2.75306 2.77053 Alpha virt. eigenvalues -- 2.78521 2.82412 2.83952 2.84780 2.88653 Alpha virt. eigenvalues -- 2.89925 2.92796 2.93884 2.96723 2.97645 Alpha virt. eigenvalues -- 2.99570 3.00364 3.02708 3.04457 3.06449 Alpha virt. eigenvalues -- 3.06561 3.09977 3.11014 3.14729 3.16566 Alpha virt. eigenvalues -- 3.22073 3.25184 3.26854 3.28640 3.29046 Alpha virt. eigenvalues -- 3.30377 3.31800 3.34437 3.35054 3.35358 Alpha virt. eigenvalues -- 3.37653 3.39315 3.40915 3.42107 3.42788 Alpha virt. eigenvalues -- 3.44696 3.45958 3.46819 3.48016 3.49042 Alpha virt. eigenvalues -- 3.49546 3.51331 3.51683 3.52821 3.54389 Alpha virt. eigenvalues -- 3.54989 3.55924 3.56790 3.58387 3.58866 Alpha virt. eigenvalues -- 3.59535 3.61056 3.61832 3.63072 3.64008 Alpha virt. eigenvalues -- 3.65982 3.66611 3.67409 3.68893 3.69759 Alpha virt. eigenvalues -- 3.71186 3.71646 3.72657 3.73392 3.74597 Alpha virt. eigenvalues -- 3.76264 3.76680 3.78146 3.79507 3.79977 Alpha virt. eigenvalues -- 3.80650 3.81998 3.83031 3.84912 3.85266 Alpha virt. eigenvalues -- 3.86237 3.87424 3.88379 3.89451 3.91927 Alpha virt. eigenvalues -- 3.91963 3.93184 3.94134 3.94971 3.95747 Alpha virt. eigenvalues -- 3.98113 3.98703 3.99795 4.01906 4.03428 Alpha virt. eigenvalues -- 4.04433 4.04784 4.05331 4.07362 4.07938 Alpha virt. eigenvalues -- 4.08138 4.09519 4.10754 4.13310 4.13845 Alpha virt. eigenvalues -- 4.15004 4.15381 4.16413 4.17965 4.19383 Alpha virt. eigenvalues -- 4.20243 4.21846 4.24143 4.25382 4.26208 Alpha virt. eigenvalues -- 4.26672 4.28204 4.30464 4.30697 4.31828 Alpha virt. eigenvalues -- 4.34573 4.36489 4.37575 4.38952 4.40707 Alpha virt. eigenvalues -- 4.41532 4.44575 4.45785 4.46254 4.46867 Alpha virt. eigenvalues -- 4.48983 4.49845 4.50688 4.53637 4.54921 Alpha virt. eigenvalues -- 4.56964 4.57500 4.58208 4.59436 4.61575 Alpha virt. eigenvalues -- 4.62435 4.63984 4.64386 4.65581 4.67129 Alpha virt. eigenvalues -- 4.67730 4.68966 4.70309 4.71393 4.73543 Alpha virt. eigenvalues -- 4.74022 4.74359 4.77517 4.78875 4.81385 Alpha virt. eigenvalues -- 4.82295 4.82679 4.84345 4.86749 4.87188 Alpha virt. eigenvalues -- 4.89401 4.89514 4.91808 4.92750 4.97187 Alpha virt. eigenvalues -- 4.99134 5.01014 5.01513 5.02997 5.03304 Alpha virt. eigenvalues -- 5.05768 5.06474 5.07729 5.08778 5.11350 Alpha virt. eigenvalues -- 5.12957 5.14532 5.15228 5.16210 5.17497 Alpha virt. eigenvalues -- 5.18082 5.19994 5.20909 5.21146 5.21997 Alpha virt. eigenvalues -- 5.25246 5.26243 5.28184 5.29216 5.30525 Alpha virt. eigenvalues -- 5.32082 5.33510 5.35164 5.37251 5.37531 Alpha virt. eigenvalues -- 5.40339 5.40960 5.42897 5.44624 5.46875 Alpha virt. eigenvalues -- 5.47009 5.49480 5.49707 5.51642 5.53126 Alpha virt. eigenvalues -- 5.55719 5.59073 5.61550 5.64192 5.65266 Alpha virt. eigenvalues -- 5.66498 5.69960 5.73238 5.74293 5.80572 Alpha virt. eigenvalues -- 5.82447 5.83697 5.86821 5.88989 5.89868 Alpha virt. eigenvalues -- 5.91077 5.93739 5.95061 5.97702 5.99632 Alpha virt. eigenvalues -- 6.00305 6.00983 6.06979 6.07857 6.10961 Alpha virt. eigenvalues -- 6.14219 6.16763 6.18184 6.20945 6.25078 Alpha virt. eigenvalues -- 6.25470 6.34807 6.38547 6.42095 6.47646 Alpha virt. eigenvalues -- 6.52471 6.54451 6.57735 6.59671 6.61828 Alpha virt. eigenvalues -- 6.63939 6.65622 6.66409 6.68107 6.69156 Alpha virt. eigenvalues -- 6.71711 6.73535 6.77004 6.77672 6.79263 Alpha virt. eigenvalues -- 6.81080 6.87694 6.92413 6.96941 7.06050 Alpha virt. eigenvalues -- 7.06756 7.12601 7.16432 7.17706 7.23886 Alpha virt. eigenvalues -- 7.24750 7.26769 7.33551 7.35705 7.43617 Alpha virt. eigenvalues -- 7.56389 7.66946 7.76361 7.92967 7.96549 Alpha virt. eigenvalues -- 8.24275 8.32327 13.25315 14.85491 16.61048 Alpha virt. eigenvalues -- 17.38601 17.60994 17.78532 17.95157 18.45822 Alpha virt. eigenvalues -- 19.55257 Beta occ. eigenvalues -- -19.36499 -19.30476 -19.25172 -10.35321 -10.35016 Beta occ. eigenvalues -- -10.29941 -10.28516 -10.28005 -10.27820 -1.28001 Beta occ. eigenvalues -- -1.13050 -0.96103 -0.90975 -0.85500 -0.79757 Beta occ. eigenvalues -- -0.78447 -0.71370 -0.65678 -0.60706 -0.59098 Beta occ. eigenvalues -- -0.58766 -0.56928 -0.55439 -0.53075 -0.51539 Beta occ. eigenvalues -- -0.50751 -0.49135 -0.47155 -0.45355 -0.44690 Beta occ. eigenvalues -- -0.44265 -0.43252 -0.42700 -0.40160 -0.36329 Beta occ. eigenvalues -- -0.34950 Beta virt. eigenvalues -- -0.03208 0.02626 0.03233 0.03895 0.04147 Beta virt. eigenvalues -- 0.05145 0.05338 0.05809 0.06171 0.06355 Beta virt. eigenvalues -- 0.07473 0.07997 0.08429 0.08633 0.09801 Beta virt. eigenvalues -- 0.10894 0.10990 0.11151 0.11877 0.12117 Beta virt. eigenvalues -- 0.12306 0.13226 0.13554 0.13805 0.14073 Beta virt. eigenvalues -- 0.14673 0.14843 0.15125 0.15489 0.16065 Beta virt. eigenvalues -- 0.16512 0.17248 0.17451 0.17822 0.18444 Beta virt. eigenvalues -- 0.18530 0.19743 0.20125 0.20750 0.21232 Beta virt. eigenvalues -- 0.22241 0.22477 0.23057 0.23316 0.23676 Beta virt. eigenvalues -- 0.24202 0.24369 0.25199 0.25843 0.26099 Beta virt. eigenvalues -- 0.26611 0.26973 0.27271 0.27375 0.28223 Beta virt. eigenvalues -- 0.28344 0.28913 0.29332 0.29908 0.30487 Beta virt. eigenvalues -- 0.30961 0.31517 0.31967 0.32281 0.32486 Beta virt. eigenvalues -- 0.33284 0.33582 0.34195 0.34274 0.35330 Beta virt. eigenvalues -- 0.35686 0.36286 0.36510 0.37158 0.37411 Beta virt. eigenvalues -- 0.38025 0.38288 0.38799 0.39054 0.39797 Beta virt. eigenvalues -- 0.40038 0.40284 0.40578 0.41225 0.41584 Beta virt. eigenvalues -- 0.42193 0.42588 0.42868 0.43407 0.43667 Beta virt. eigenvalues -- 0.44065 0.44668 0.45108 0.45265 0.45685 Beta virt. eigenvalues -- 0.46220 0.47160 0.47822 0.48575 0.48672 Beta virt. eigenvalues -- 0.48912 0.49336 0.49975 0.50768 0.51038 Beta virt. eigenvalues -- 0.51199 0.51527 0.52502 0.53071 0.53292 Beta virt. eigenvalues -- 0.53684 0.54162 0.54313 0.54893 0.55255 Beta virt. eigenvalues -- 0.56257 0.57110 0.57469 0.58381 0.58572 Beta virt. eigenvalues -- 0.59286 0.59878 0.60102 0.60366 0.60953 Beta virt. eigenvalues -- 0.61362 0.61812 0.62750 0.63177 0.63520 Beta virt. eigenvalues -- 0.65544 0.65851 0.66747 0.67168 0.67720 Beta virt. eigenvalues -- 0.68558 0.68840 0.69644 0.70317 0.70976 Beta virt. eigenvalues -- 0.71567 0.72562 0.72887 0.73748 0.74963 Beta virt. eigenvalues -- 0.75012 0.75735 0.76025 0.76720 0.77176 Beta virt. eigenvalues -- 0.77679 0.78555 0.79417 0.79893 0.80110 Beta virt. eigenvalues -- 0.80631 0.81844 0.82724 0.82850 0.83583 Beta virt. eigenvalues -- 0.84592 0.84719 0.85236 0.85565 0.86122 Beta virt. eigenvalues -- 0.86755 0.87270 0.87644 0.88401 0.89247 Beta virt. eigenvalues -- 0.89548 0.89916 0.90612 0.90725 0.91452 Beta virt. eigenvalues -- 0.92364 0.92673 0.93353 0.93975 0.94641 Beta virt. eigenvalues -- 0.95019 0.95434 0.95877 0.95980 0.97103 Beta virt. eigenvalues -- 0.98454 0.98824 0.99280 1.00183 1.00855 Beta virt. eigenvalues -- 1.01168 1.01825 1.02372 1.03052 1.03803 Beta virt. eigenvalues -- 1.04195 1.04621 1.05260 1.06019 1.06911 Beta virt. eigenvalues -- 1.07064 1.07226 1.08019 1.08248 1.09485 Beta virt. eigenvalues -- 1.09760 1.10427 1.10871 1.11851 1.12800 Beta virt. eigenvalues -- 1.13411 1.13649 1.14554 1.15597 1.16723 Beta virt. eigenvalues -- 1.16915 1.17719 1.18085 1.19038 1.19990 Beta virt. eigenvalues -- 1.20397 1.20906 1.21541 1.22188 1.22399 Beta virt. eigenvalues -- 1.23527 1.23882 1.24678 1.25488 1.26185 Beta virt. eigenvalues -- 1.26781 1.27890 1.29249 1.29489 1.30396 Beta virt. eigenvalues -- 1.30928 1.32189 1.32795 1.33932 1.34211 Beta virt. eigenvalues -- 1.34911 1.35352 1.36555 1.37736 1.38155 Beta virt. eigenvalues -- 1.38722 1.39171 1.40305 1.41555 1.41827 Beta virt. eigenvalues -- 1.43049 1.43919 1.44442 1.45307 1.45525 Beta virt. eigenvalues -- 1.46510 1.47054 1.47658 1.48566 1.49741 Beta virt. eigenvalues -- 1.49890 1.51208 1.51465 1.52804 1.53560 Beta virt. eigenvalues -- 1.53928 1.54359 1.54778 1.55261 1.55599 Beta virt. eigenvalues -- 1.56121 1.56787 1.57460 1.58301 1.59249 Beta virt. eigenvalues -- 1.60110 1.60716 1.61231 1.61530 1.61975 Beta virt. eigenvalues -- 1.62556 1.63265 1.63556 1.64123 1.64957 Beta virt. eigenvalues -- 1.66045 1.66749 1.67188 1.67996 1.68654 Beta virt. eigenvalues -- 1.68730 1.69490 1.70506 1.71013 1.71836 Beta virt. eigenvalues -- 1.73525 1.74690 1.75158 1.75532 1.76387 Beta virt. eigenvalues -- 1.76655 1.78008 1.78595 1.79154 1.80114 Beta virt. eigenvalues -- 1.80787 1.81245 1.81732 1.84296 1.84561 Beta virt. eigenvalues -- 1.84918 1.85286 1.86521 1.87220 1.88105 Beta virt. eigenvalues -- 1.90223 1.90938 1.91429 1.92461 1.92572 Beta virt. eigenvalues -- 1.93007 1.93314 1.94283 1.94721 1.95936 Beta virt. eigenvalues -- 1.97253 1.97592 1.98635 1.99551 2.00801 Beta virt. eigenvalues -- 2.01627 2.02454 2.03076 2.04347 2.05591 Beta virt. eigenvalues -- 2.06095 2.07261 2.07807 2.08741 2.09283 Beta virt. eigenvalues -- 2.11101 2.11593 2.12481 2.13547 2.14645 Beta virt. eigenvalues -- 2.16484 2.16724 2.17749 2.18357 2.18906 Beta virt. eigenvalues -- 2.19290 2.20333 2.21309 2.22471 2.23390 Beta virt. eigenvalues -- 2.24440 2.26053 2.26976 2.27603 2.27938 Beta virt. eigenvalues -- 2.29203 2.29569 2.30727 2.31746 2.33344 Beta virt. eigenvalues -- 2.34124 2.34193 2.35918 2.36798 2.38691 Beta virt. eigenvalues -- 2.39156 2.40235 2.41871 2.43612 2.45131 Beta virt. eigenvalues -- 2.47188 2.47895 2.48675 2.51144 2.51323 Beta virt. eigenvalues -- 2.54635 2.54712 2.56940 2.58039 2.58728 Beta virt. eigenvalues -- 2.60831 2.62327 2.63214 2.65396 2.66842 Beta virt. eigenvalues -- 2.68365 2.71359 2.72164 2.72860 2.75498 Beta virt. eigenvalues -- 2.77372 2.78739 2.82461 2.84492 2.84850 Beta virt. eigenvalues -- 2.88963 2.90551 2.92995 2.94357 2.96898 Beta virt. eigenvalues -- 2.98109 2.99669 3.00576 3.02936 3.04539 Beta virt. eigenvalues -- 3.06484 3.06618 3.09991 3.11083 3.15239 Beta virt. eigenvalues -- 3.16911 3.22898 3.25245 3.26897 3.28928 Beta virt. eigenvalues -- 3.29213 3.30546 3.31874 3.34570 3.35256 Beta virt. eigenvalues -- 3.35804 3.37805 3.39495 3.40970 3.42284 Beta virt. eigenvalues -- 3.42869 3.44798 3.46047 3.46935 3.48061 Beta virt. eigenvalues -- 3.49094 3.49608 3.51401 3.51776 3.53029 Beta virt. eigenvalues -- 3.54460 3.55037 3.55952 3.56870 3.58399 Beta virt. eigenvalues -- 3.58908 3.59668 3.61078 3.61860 3.63093 Beta virt. eigenvalues -- 3.64049 3.66019 3.66686 3.67451 3.68911 Beta virt. eigenvalues -- 3.69840 3.71212 3.71668 3.72685 3.73426 Beta virt. eigenvalues -- 3.74624 3.76314 3.76708 3.78175 3.79540 Beta virt. eigenvalues -- 3.80067 3.80696 3.82029 3.83045 3.84945 Beta virt. eigenvalues -- 3.85349 3.86294 3.87499 3.88420 3.89469 Beta virt. eigenvalues -- 3.91963 3.92007 3.93283 3.94160 3.94989 Beta virt. eigenvalues -- 3.95795 3.98303 3.98755 3.99838 4.02119 Beta virt. eigenvalues -- 4.03461 4.04620 4.04843 4.05384 4.07442 Beta virt. eigenvalues -- 4.07968 4.08242 4.09606 4.10811 4.13385 Beta virt. eigenvalues -- 4.13903 4.15096 4.15546 4.16607 4.18089 Beta virt. eigenvalues -- 4.19495 4.20536 4.22017 4.24225 4.25630 Beta virt. eigenvalues -- 4.26385 4.26793 4.28230 4.30515 4.30916 Beta virt. eigenvalues -- 4.32230 4.34899 4.36751 4.37647 4.39864 Beta virt. eigenvalues -- 4.40991 4.41609 4.44610 4.46036 4.46371 Beta virt. eigenvalues -- 4.47546 4.49199 4.49921 4.51349 4.53667 Beta virt. eigenvalues -- 4.55156 4.56994 4.57728 4.58427 4.59482 Beta virt. eigenvalues -- 4.61674 4.62534 4.64102 4.64516 4.65627 Beta virt. eigenvalues -- 4.67245 4.68163 4.69141 4.70347 4.71506 Beta virt. eigenvalues -- 4.73622 4.74273 4.75184 4.77585 4.79051 Beta virt. eigenvalues -- 4.81938 4.82310 4.82865 4.84438 4.86974 Beta virt. eigenvalues -- 4.87393 4.89437 4.89762 4.91970 4.92796 Beta virt. eigenvalues -- 4.97282 4.99204 5.01100 5.01575 5.03072 Beta virt. eigenvalues -- 5.03333 5.05876 5.06630 5.07785 5.08839 Beta virt. eigenvalues -- 5.11407 5.12976 5.14569 5.15286 5.16240 Beta virt. eigenvalues -- 5.17565 5.18118 5.20106 5.20950 5.21168 Beta virt. eigenvalues -- 5.22009 5.25314 5.26293 5.28215 5.29292 Beta virt. eigenvalues -- 5.30565 5.32102 5.33532 5.35213 5.37308 Beta virt. eigenvalues -- 5.37561 5.40368 5.41030 5.42980 5.44656 Beta virt. eigenvalues -- 5.46888 5.47040 5.49517 5.49743 5.51684 Beta virt. eigenvalues -- 5.53159 5.55801 5.59128 5.61567 5.64264 Beta virt. eigenvalues -- 5.65337 5.66593 5.70436 5.73360 5.74518 Beta virt. eigenvalues -- 5.80744 5.82495 5.83993 5.87242 5.89314 Beta virt. eigenvalues -- 5.90003 5.92086 5.93961 5.96146 5.97777 Beta virt. eigenvalues -- 5.99761 6.00546 6.01366 6.07826 6.07936 Beta virt. eigenvalues -- 6.11124 6.14407 6.17069 6.19031 6.23874 Beta virt. eigenvalues -- 6.26569 6.29453 6.35958 6.38984 6.43984 Beta virt. eigenvalues -- 6.50252 6.52753 6.55541 6.57837 6.61128 Beta virt. eigenvalues -- 6.62556 6.64059 6.66569 6.67095 6.68788 Beta virt. eigenvalues -- 6.70310 6.71857 6.74238 6.78950 6.80014 Beta virt. eigenvalues -- 6.83036 6.84271 6.89166 6.96160 6.99916 Beta virt. eigenvalues -- 7.06083 7.06775 7.16586 7.17668 7.18522 Beta virt. eigenvalues -- 7.24829 7.25570 7.28927 7.34938 7.35830 Beta virt. eigenvalues -- 7.46709 7.56397 7.66965 7.77362 7.94266 Beta virt. eigenvalues -- 7.96556 8.25320 8.32330 13.28213 14.86889 Beta virt. eigenvalues -- 16.61051 17.38605 17.61002 17.78534 17.95156 Beta virt. eigenvalues -- 18.45829 19.55260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422038 0.444373 -0.023080 -0.003346 -0.058991 -0.037436 2 C 0.444373 6.526844 0.316987 0.501544 -0.238700 -0.064649 3 H -0.023080 0.316987 0.388941 -0.017596 0.022047 -0.001103 4 H -0.003346 0.501544 -0.017596 0.426094 -0.117287 0.012081 5 C -0.058991 -0.238700 0.022047 -0.117287 6.114876 -0.421001 6 C -0.037436 -0.064649 -0.001103 0.012081 -0.421001 6.176896 7 H -0.028646 -0.034895 0.016520 -0.005641 -0.231968 0.407362 8 H 0.005719 0.019052 -0.000749 0.003436 -0.049191 0.404505 9 C -0.004850 -0.030511 0.025724 -0.001991 0.132948 -0.027060 10 H 0.001483 0.013565 0.004707 0.000487 -0.070368 0.020184 11 H -0.001832 -0.006785 -0.046537 0.010474 0.091085 -0.045443 12 C -0.001768 -0.006359 0.003261 -0.000387 -0.091371 0.042599 13 H 0.000133 0.000390 0.000644 -0.000074 0.005816 -0.028518 14 H -0.000227 -0.000059 0.000179 -0.000088 0.000688 0.003584 15 C 0.002515 -0.002549 -0.022358 -0.031394 -0.215022 -0.074616 16 H -0.002731 -0.032916 -0.003131 0.003084 0.027632 0.003796 17 H 0.000193 0.006029 -0.000822 -0.003545 -0.041380 -0.062258 18 H -0.000879 -0.021194 0.005817 -0.021405 -0.145480 0.018432 19 O 0.016513 0.045203 0.000494 0.013332 -0.675002 0.094108 20 H 0.010766 -0.000619 -0.006706 -0.000351 0.033979 -0.026523 21 O 0.000351 0.001015 -0.000122 -0.000031 0.013196 0.010862 22 O -0.000205 -0.003547 -0.000556 -0.000038 0.007475 0.005840 7 8 9 10 11 12 1 H -0.028646 0.005719 -0.004850 0.001483 -0.001832 -0.001768 2 C -0.034895 0.019052 -0.030511 0.013565 -0.006785 -0.006359 3 H 0.016520 -0.000749 0.025724 0.004707 -0.046537 0.003261 4 H -0.005641 0.003436 -0.001991 0.000487 0.010474 -0.000387 5 C -0.231968 -0.049191 0.132948 -0.070368 0.091085 -0.091371 6 C 0.407362 0.404505 -0.027060 0.020184 -0.045443 0.042599 7 H 0.672684 -0.048347 -0.023373 0.023063 -0.098953 0.034565 8 H -0.048347 0.478733 -0.022752 -0.011336 0.022540 -0.013005 9 C -0.023373 -0.022752 5.919074 0.360391 0.400577 -0.276611 10 H 0.023063 -0.011336 0.360391 0.490036 -0.108421 0.035450 11 H -0.098953 0.022540 0.400577 -0.108421 0.790451 -0.164400 12 C 0.034565 -0.013005 -0.276611 0.035450 -0.164400 6.116260 13 H -0.019812 -0.010611 -0.030363 0.000581 -0.009486 0.369334 14 H 0.011728 0.003335 -0.026839 -0.009888 -0.024219 0.368338 15 C 0.037736 -0.056453 -0.031106 0.013540 -0.020567 -0.000628 16 H 0.002021 0.004105 0.003038 -0.012414 -0.000426 0.006383 17 H 0.003300 -0.024156 -0.002219 -0.000394 0.001098 -0.000926 18 H 0.006919 -0.006519 -0.000577 0.004143 -0.007525 0.000760 19 O 0.043173 -0.011384 0.017954 0.003020 0.000035 0.001018 20 H -0.013544 -0.001831 -0.005138 0.000428 0.001227 0.000794 21 O -0.021803 -0.028151 0.004809 -0.005377 0.004802 -0.057550 22 O -0.006064 0.008093 -0.011033 -0.030821 0.029261 -0.067975 13 14 15 16 17 18 1 H 0.000133 -0.000227 0.002515 -0.002731 0.000193 -0.000879 2 C 0.000390 -0.000059 -0.002549 -0.032916 0.006029 -0.021194 3 H 0.000644 0.000179 -0.022358 -0.003131 -0.000822 0.005817 4 H -0.000074 -0.000088 -0.031394 0.003084 -0.003545 -0.021405 5 C 0.005816 0.000688 -0.215022 0.027632 -0.041380 -0.145480 6 C -0.028518 0.003584 -0.074616 0.003796 -0.062258 0.018432 7 H -0.019812 0.011728 0.037736 0.002021 0.003300 0.006919 8 H -0.010611 0.003335 -0.056453 0.004105 -0.024156 -0.006519 9 C -0.030363 -0.026839 -0.031106 0.003038 -0.002219 -0.000577 10 H 0.000581 -0.009888 0.013540 -0.012414 -0.000394 0.004143 11 H -0.009486 -0.024219 -0.020567 -0.000426 0.001098 -0.007525 12 C 0.369334 0.368338 -0.000628 0.006383 -0.000926 0.000760 13 H 0.455163 -0.057524 0.000444 0.000755 0.000116 0.000157 14 H -0.057524 0.453534 0.001239 0.000812 0.000250 0.000056 15 C 0.000444 0.001239 6.507912 0.320340 0.465553 0.477858 16 H 0.000755 0.000812 0.320340 0.360022 -0.015534 -0.019629 17 H 0.000116 0.000250 0.465553 -0.015534 0.434700 -0.015145 18 H 0.000157 0.000056 0.477858 -0.019629 -0.015145 0.459362 19 O -0.001238 0.000288 0.048425 0.004455 0.017895 0.007035 20 H 0.000162 -0.000055 0.003086 -0.005222 0.011663 -0.000360 21 O 0.085203 -0.071758 -0.004561 -0.001734 -0.001059 -0.000024 22 O 0.000978 0.020656 -0.000436 0.000537 0.000613 -0.001085 19 20 21 22 1 H 0.016513 0.010766 0.000351 -0.000205 2 C 0.045203 -0.000619 0.001015 -0.003547 3 H 0.000494 -0.006706 -0.000122 -0.000556 4 H 0.013332 -0.000351 -0.000031 -0.000038 5 C -0.675002 0.033979 0.013196 0.007475 6 C 0.094108 -0.026523 0.010862 0.005840 7 H 0.043173 -0.013544 -0.021803 -0.006064 8 H -0.011384 -0.001831 -0.028151 0.008093 9 C 0.017954 -0.005138 0.004809 -0.011033 10 H 0.003020 0.000428 -0.005377 -0.030821 11 H 0.000035 0.001227 0.004802 0.029261 12 C 0.001018 0.000794 -0.057550 -0.067975 13 H -0.001238 0.000162 0.085203 0.000978 14 H 0.000288 -0.000055 -0.071758 0.020656 15 C 0.048425 0.003086 -0.004561 -0.000436 16 H 0.004455 -0.005222 -0.001734 0.000537 17 H 0.017895 0.011663 -0.001059 0.000613 18 H 0.007035 -0.000360 -0.000024 -0.001085 19 O 9.098825 0.155821 -0.000311 -0.000398 20 H 0.155821 0.712829 0.000064 0.000176 21 O -0.000311 0.000064 8.551231 -0.296943 22 O -0.000398 0.000176 -0.296943 8.694475 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.012690 -0.000977 0.001687 -0.008001 -0.007636 0.003103 2 C -0.000977 0.001075 -0.001925 -0.000772 0.003597 0.002964 3 H 0.001687 -0.001925 0.001239 -0.001414 0.001182 0.001925 4 H -0.008001 -0.000772 -0.001414 0.009916 0.002581 -0.003184 5 C -0.007636 0.003597 0.001182 0.002581 0.001599 -0.016727 6 C 0.003103 0.002964 0.001925 -0.003184 -0.016727 0.005646 7 H 0.002434 -0.000532 -0.000427 -0.000693 0.006107 0.010151 8 H -0.000137 0.000397 0.000194 0.000031 0.000211 0.000009 9 C 0.004264 0.000356 0.002114 -0.000742 -0.003053 -0.000387 10 H 0.001971 0.002147 0.001048 -0.000631 -0.007789 0.011546 11 H -0.008937 -0.003141 -0.004324 0.002749 0.008200 -0.020286 12 C -0.000432 -0.000278 0.000082 0.000225 0.001804 0.003233 13 H -0.000046 0.000221 0.000033 0.000061 0.000089 0.000558 14 H -0.000107 -0.000304 0.000005 0.000009 0.000813 -0.000715 15 C 0.000854 -0.001152 -0.000887 0.001069 -0.000654 0.006493 16 H -0.001107 0.000319 -0.000522 0.002246 0.008666 -0.003892 17 H -0.000675 0.000313 -0.000281 0.000975 0.012746 -0.007274 18 H 0.002695 -0.001980 0.000569 -0.005568 -0.013358 0.010945 19 O -0.000422 -0.000380 -0.000180 0.000232 0.002787 -0.000501 20 H -0.000938 -0.000008 0.000107 0.000784 0.000669 -0.001696 21 O 0.000180 0.001201 0.000035 0.000013 -0.005067 -0.001214 22 O -0.000037 -0.000276 0.000031 -0.000021 0.000620 0.001336 7 8 9 10 11 12 1 H 0.002434 -0.000137 0.004264 0.001971 -0.008937 -0.000432 2 C -0.000532 0.000397 0.000356 0.002147 -0.003141 -0.000278 3 H -0.000427 0.000194 0.002114 0.001048 -0.004324 0.000082 4 H -0.000693 0.000031 -0.000742 -0.000631 0.002749 0.000225 5 C 0.006107 0.000211 -0.003053 -0.007789 0.008200 0.001804 6 C 0.010151 0.000009 -0.000387 0.011546 -0.020286 0.003233 7 H -0.012103 -0.000687 -0.000297 0.002547 -0.000162 -0.000190 8 H -0.000687 -0.002257 0.001252 -0.002532 0.001096 0.002837 9 C -0.000297 0.001252 0.069290 -0.003324 -0.033235 -0.012273 10 H 0.002547 -0.002532 -0.003324 0.049911 -0.060871 0.004165 11 H -0.000162 0.001096 -0.033235 -0.060871 0.124645 -0.014919 12 C -0.000190 0.002837 -0.012273 0.004165 -0.014919 -0.029314 13 H -0.002356 0.002053 -0.002722 0.002042 -0.004979 0.011112 14 H -0.001105 -0.000124 -0.000124 0.000792 0.001639 0.013160 15 C -0.003807 0.000911 -0.000823 -0.000257 0.005241 -0.001846 16 H -0.000792 0.000328 0.000558 -0.001271 0.002315 0.000511 17 H -0.000968 0.000441 -0.000411 -0.003205 0.002371 0.000861 18 H 0.000496 0.000136 -0.000477 0.002581 -0.002326 -0.000822 19 O -0.001230 0.000169 -0.000084 -0.000190 0.000925 -0.000292 20 H 0.000305 -0.000057 0.000144 -0.000225 0.000156 0.000086 21 O 0.003279 -0.003621 0.005331 0.012435 -0.008242 -0.005938 22 O 0.000100 0.001342 0.002393 -0.015689 0.004945 0.010827 13 14 15 16 17 18 1 H -0.000046 -0.000107 0.000854 -0.001107 -0.000675 0.002695 2 C 0.000221 -0.000304 -0.001152 0.000319 0.000313 -0.001980 3 H 0.000033 0.000005 -0.000887 -0.000522 -0.000281 0.000569 4 H 0.000061 0.000009 0.001069 0.002246 0.000975 -0.005568 5 C 0.000089 0.000813 -0.000654 0.008666 0.012746 -0.013358 6 C 0.000558 -0.000715 0.006493 -0.003892 -0.007274 0.010945 7 H -0.002356 -0.001105 -0.003807 -0.000792 -0.000968 0.000496 8 H 0.002053 -0.000124 0.000911 0.000328 0.000441 0.000136 9 C -0.002722 -0.000124 -0.000823 0.000558 -0.000411 -0.000477 10 H 0.002042 0.000792 -0.000257 -0.001271 -0.003205 0.002581 11 H -0.004979 0.001639 0.005241 0.002315 0.002371 -0.002326 12 C 0.011112 0.013160 -0.001846 0.000511 0.000861 -0.000822 13 H 0.000961 -0.000165 -0.000777 -0.000045 0.000064 -0.000145 14 H -0.000165 -0.005740 -0.000599 -0.000096 0.000045 -0.000111 15 C -0.000777 -0.000599 0.012090 -0.005309 -0.008252 -0.002632 16 H -0.000045 -0.000096 -0.005309 0.008375 0.007656 -0.018380 17 H 0.000064 0.000045 -0.008252 0.007656 0.013146 -0.019642 18 H -0.000145 -0.000111 -0.002632 -0.018380 -0.019642 0.050617 19 O -0.000137 -0.000020 -0.000283 -0.000121 -0.000015 -0.000288 20 H 0.000043 0.000030 0.000490 0.000696 0.001074 -0.002314 21 O -0.003960 -0.005599 0.000741 0.000079 -0.000894 0.000629 22 O 0.001971 -0.003718 0.002461 0.000120 0.001441 -0.000581 19 20 21 22 1 H -0.000422 -0.000938 0.000180 -0.000037 2 C -0.000380 -0.000008 0.001201 -0.000276 3 H -0.000180 0.000107 0.000035 0.000031 4 H 0.000232 0.000784 0.000013 -0.000021 5 C 0.002787 0.000669 -0.005067 0.000620 6 C -0.000501 -0.001696 -0.001214 0.001336 7 H -0.001230 0.000305 0.003279 0.000100 8 H 0.000169 -0.000057 -0.003621 0.001342 9 C -0.000084 0.000144 0.005331 0.002393 10 H -0.000190 -0.000225 0.012435 -0.015689 11 H 0.000925 0.000156 -0.008242 0.004945 12 C -0.000292 0.000086 -0.005938 0.010827 13 H -0.000137 0.000043 -0.003960 0.001971 14 H -0.000020 0.000030 -0.005599 -0.003718 15 C -0.000283 0.000490 0.000741 0.002461 16 H -0.000121 0.000696 0.000079 0.000120 17 H -0.000015 0.001074 -0.000894 0.001441 18 H -0.000288 -0.002314 0.000629 -0.000581 19 O -0.000318 0.000204 0.000125 0.000116 20 H 0.000204 0.000529 -0.000168 0.000050 21 O 0.000125 -0.000168 0.461255 -0.161331 22 O 0.000116 0.000050 -0.161331 0.858424 Mulliken charges and spin densities: 1 2 1 H 0.259906 0.000424 2 C -1.432219 0.000865 3 H 0.337440 0.000289 4 H 0.232642 -0.000134 5 C 1.906017 -0.002612 6 C -0.411643 0.002035 7 H 0.273975 0.000070 8 H 0.334969 0.001991 9 C -0.370092 0.027749 10 H 0.277937 -0.004798 11 H 0.183044 -0.007142 12 C -0.297780 -0.017401 13 H 0.237751 0.003879 14 H 0.325972 -0.002032 15 C -1.418958 0.003074 16 H 0.356755 0.000334 17 H 0.226026 -0.000487 18 H 0.259283 0.000043 19 O -0.879262 0.000096 20 H 0.129352 -0.000039 21 O -0.182110 0.289270 22 O -0.349004 0.704526 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.602231 0.001444 5 C 1.906017 -0.002612 6 C 0.197301 0.004097 9 C 0.090889 0.015810 12 C 0.265943 -0.015555 15 C -0.576894 0.002964 19 O -0.749910 0.000057 21 O -0.182110 0.289270 22 O -0.349004 0.704526 APT charges: 1 1 H -0.007401 2 C -0.023313 3 H -0.002807 4 H -0.022653 5 C 0.525864 6 C 0.037593 7 H -0.025453 8 H -0.006985 9 C 0.028469 10 H 0.001581 11 H -0.010420 12 C 0.399486 13 H -0.006811 14 H -0.026702 15 C -0.025976 16 H 0.001177 17 H -0.001595 18 H -0.023451 19 O -0.637516 20 H 0.228625 21 O -0.296622 22 O -0.105089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.056175 5 C 0.525864 6 C 0.005155 9 C 0.019630 12 C 0.365973 15 C -0.049846 19 O -0.408891 21 O -0.296622 22 O -0.105089 Electronic spatial extent (au): = 1666.3805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9849 Y= -2.1528 Z= -1.5729 Tot= 3.3239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5700 YY= -55.1577 ZZ= -59.2774 XY= -7.9200 XZ= 2.5637 YZ= -0.2565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2350 YY= 2.1773 ZZ= -1.9423 XY= -7.9200 XZ= 2.5637 YZ= -0.2565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.2473 YYY= 1.0480 ZZZ= -0.1301 XYY= 2.9295 XXY= -8.8628 XXZ= -0.9607 XZZ= 10.2751 YZZ= -0.4931 YYZ= 3.3914 XYZ= 0.1448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1437.4997 YYYY= -346.5379 ZZZZ= -258.4090 XXXY= -79.4858 XXXZ= -22.1173 YYYX= -1.4879 YYYZ= -0.0622 ZZZX= 0.6436 ZZZY= -1.1149 XXYY= -310.0336 XXZZ= -305.8021 YYZZ= -97.9749 XXYZ= 6.5808 YYXZ= -4.0149 ZZXY= -0.2406 N-N= 4.884251308835D+02 E-N=-2.056980637149D+03 KE= 4.593166813866D+02 Exact polarizability: 97.808 1.995 87.955 -1.031 -2.383 80.817 Approx polarizability: 92.270 2.341 95.058 -1.867 -3.878 93.478 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00803 -0.00286 -0.00268 2 C(13) 0.00011 0.12327 0.04398 0.04112 3 H(1) 0.00001 0.05104 0.01821 0.01703 4 H(1) 0.00001 0.06674 0.02381 0.02226 5 C(13) 0.00013 0.14821 0.05289 0.04944 6 C(13) -0.00018 -0.19689 -0.07026 -0.06568 7 H(1) 0.00008 0.34328 0.12249 0.11451 8 H(1) 0.00003 0.14056 0.05015 0.04689 9 C(13) 0.00540 6.06838 2.16535 2.02420 10 H(1) -0.00019 -0.85510 -0.30512 -0.28523 11 H(1) -0.00042 -1.85667 -0.66251 -0.61932 12 C(13) -0.01100 -12.37025 -4.41401 -4.12627 13 H(1) 0.00005 0.21926 0.07824 0.07314 14 H(1) 0.00387 17.28190 6.16661 5.76462 15 C(13) 0.00000 -0.00078 -0.00028 -0.00026 16 H(1) 0.00000 0.00049 0.00018 0.00016 17 H(1) 0.00001 0.03920 0.01399 0.01308 18 H(1) 0.00000 0.00318 0.00113 0.00106 19 O(17) -0.00001 0.00884 0.00315 0.00295 20 H(1) 0.00000 0.00778 0.00278 0.00259 21 O(17) 0.04060 -24.61128 -8.78192 -8.20944 22 O(17) 0.03989 -24.17984 -8.62797 -8.06553 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001008 -0.000282 -0.000726 2 Atom 0.001537 -0.000680 -0.000857 3 Atom 0.001264 -0.000594 -0.000670 4 Atom 0.000962 -0.000456 -0.000507 5 Atom 0.002885 -0.001408 -0.001477 6 Atom 0.006043 -0.002299 -0.003744 7 Atom 0.002654 -0.001085 -0.001569 8 Atom 0.008781 -0.005278 -0.003503 9 Atom 0.014167 -0.009194 -0.004973 10 Atom 0.006568 -0.004334 -0.002234 11 Atom 0.000727 0.001644 -0.002371 12 Atom -0.004639 0.011979 -0.007339 13 Atom -0.004750 0.012466 -0.007716 14 Atom -0.010220 0.015042 -0.004822 15 Atom 0.002652 -0.001382 -0.001270 16 Atom 0.002669 -0.001644 -0.001025 17 Atom 0.003005 -0.001199 -0.001807 18 Atom 0.001436 -0.000719 -0.000717 19 Atom 0.001701 -0.000947 -0.000755 20 Atom 0.001143 -0.000598 -0.000545 21 Atom 1.169164 -0.334098 -0.835066 22 Atom 2.189160 -0.699385 -1.489776 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000892 0.000025 -0.000005 2 Atom 0.000791 0.000235 0.000080 3 Atom 0.000945 0.000769 0.000328 4 Atom 0.000352 0.000224 0.000043 5 Atom 0.000536 -0.000073 -0.000011 6 Atom 0.003125 -0.001066 -0.000223 7 Atom 0.002687 -0.001832 -0.001000 8 Atom 0.000033 -0.004832 -0.000222 9 Atom -0.000427 0.018967 -0.003702 10 Atom 0.007089 0.008049 0.001911 11 Atom 0.004172 0.002540 0.002288 12 Atom 0.012727 0.004284 0.003291 13 Atom 0.006940 -0.002099 -0.004474 14 Atom 0.003070 0.001081 0.008596 15 Atom -0.000561 0.000681 -0.000085 16 Atom -0.000438 0.001836 -0.000254 17 Atom -0.001613 0.000155 -0.000115 18 Atom -0.000366 0.000397 -0.000078 19 Atom 0.000170 -0.000707 -0.000060 20 Atom 0.000005 -0.000297 -0.000011 21 Atom -0.937994 -0.132308 0.096056 22 Atom -1.732189 -0.219528 0.126092 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.400 -0.143 -0.133 -0.3777 0.7276 0.5727 1 H(1) Bbb -0.0007 -0.382 -0.136 -0.127 0.2540 -0.5133 0.8197 Bcc 0.0015 0.781 0.279 0.261 0.8904 0.4550 0.0091 Baa -0.0009 -0.125 -0.045 -0.042 -0.2972 0.9516 -0.0783 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 -0.1119 0.0467 0.9926 Bcc 0.0018 0.243 0.087 0.081 0.9482 0.3038 0.0926 Baa -0.0010 -0.529 -0.189 -0.176 -0.3568 0.9292 -0.0959 3 H(1) Bbb -0.0009 -0.501 -0.179 -0.167 -0.3198 -0.0251 0.9471 Bcc 0.0019 1.029 0.367 0.343 0.8777 0.3686 0.3062 Baa -0.0005 -0.293 -0.104 -0.098 -0.2567 0.6428 0.7218 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.0710 0.7322 -0.6774 Bcc 0.0011 0.575 0.205 0.192 0.9639 0.2251 0.1423 Baa -0.0015 -0.198 -0.071 -0.066 -0.0251 0.3329 0.9426 5 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 -0.1205 0.9350 -0.3334 Bcc 0.0030 0.396 0.141 0.132 0.9924 0.1220 -0.0167 Baa -0.0039 -0.521 -0.186 -0.174 0.1617 -0.1826 0.9698 6 C(13) Bbb -0.0033 -0.444 -0.159 -0.148 -0.2859 0.9319 0.2232 Bcc 0.0072 0.965 0.344 0.322 0.9445 0.3133 -0.0985 Baa -0.0025 -1.331 -0.475 -0.444 -0.4176 0.8974 0.1427 7 H(1) Bbb -0.0023 -1.202 -0.429 -0.401 0.3445 0.0110 0.9387 Bcc 0.0047 2.533 0.904 0.845 0.8408 0.4412 -0.3137 Baa -0.0054 -2.899 -1.034 -0.967 0.1955 0.7904 0.5805 8 H(1) Bbb -0.0050 -2.679 -0.956 -0.894 0.2625 -0.6125 0.7456 Bcc 0.0105 5.578 1.990 1.861 0.9449 0.0066 -0.3272 Baa -0.0177 -2.372 -0.846 -0.791 -0.4797 0.3307 0.8127 9 C(13) Bbb -0.0083 -1.116 -0.398 -0.372 0.2276 0.9415 -0.2487 Bcc 0.0260 3.488 1.245 1.163 0.8474 -0.0657 0.5269 Baa -0.0089 -4.739 -1.691 -1.581 -0.5609 0.6699 0.4865 10 H(1) Bbb -0.0052 -2.776 -0.991 -0.926 -0.1230 -0.6486 0.7511 Bcc 0.0141 7.515 2.681 2.507 0.8187 0.3614 0.4462 Baa -0.0038 -2.027 -0.723 -0.676 -0.5094 0.0289 0.8601 11 H(1) Bbb -0.0029 -1.528 -0.545 -0.510 -0.5815 0.7252 -0.3688 Bcc 0.0067 3.555 1.269 1.186 0.6344 0.6880 0.3526 Baa -0.0126 -1.692 -0.604 -0.564 0.8207 -0.3661 -0.4387 12 C(13) Bbb -0.0072 -0.961 -0.343 -0.321 0.3109 -0.3580 0.8804 Bcc 0.0198 2.653 0.947 0.885 0.4794 0.8589 0.1800 Baa -0.0089 -4.736 -1.690 -1.580 0.3247 0.0918 0.9414 13 H(1) Bbb -0.0071 -3.768 -1.345 -1.257 0.8864 -0.3767 -0.2690 Bcc 0.0159 8.504 3.034 2.836 0.3299 0.9218 -0.2036 Baa -0.0106 -5.650 -2.016 -1.885 0.9934 -0.1130 -0.0177 14 H(1) Bbb -0.0080 -4.281 -1.528 -1.428 -0.0227 -0.3465 0.9378 Bcc 0.0186 9.931 3.544 3.313 0.1121 0.9312 0.3468 Baa -0.0015 -0.196 -0.070 -0.065 0.1515 0.9829 -0.1045 15 C(13) Bbb -0.0014 -0.186 -0.066 -0.062 -0.1479 0.1271 0.9808 Bcc 0.0028 0.382 0.136 0.127 0.9773 -0.1331 0.1646 Baa -0.0018 -0.970 -0.346 -0.324 -0.2943 0.4710 0.8316 16 H(1) Bbb -0.0017 -0.884 -0.315 -0.295 0.2604 0.8767 -0.4044 Bcc 0.0035 1.854 0.662 0.619 0.9195 -0.0976 0.3807 Baa -0.0018 -0.986 -0.352 -0.329 0.1344 0.4872 0.8629 17 H(1) Bbb -0.0017 -0.913 -0.326 -0.305 0.2943 0.8119 -0.5042 Bcc 0.0036 1.899 0.678 0.633 0.9462 -0.3217 0.0343 Baa -0.0008 -0.425 -0.152 -0.142 -0.0480 0.5854 0.8093 18 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 0.2325 0.7945 -0.5610 Bcc 0.0016 0.837 0.298 0.279 0.9714 -0.1613 0.1743 Baa -0.0010 0.070 0.025 0.023 0.0843 0.8488 0.5220 19 O(17) Bbb -0.0009 0.068 0.024 0.023 0.2520 -0.5250 0.8129 Bcc 0.0019 -0.138 -0.049 -0.046 0.9641 0.0630 -0.2581 Baa -0.0006 -0.324 -0.115 -0.108 0.1108 0.7397 0.6638 20 H(1) Bbb -0.0006 -0.313 -0.112 -0.104 0.1270 -0.6730 0.7287 Bcc 0.0012 0.637 0.227 0.212 0.9857 0.0036 -0.1685 Baa -0.8573 62.035 22.136 20.693 -0.1071 -0.3620 0.9260 21 O(17) Bbb -0.7727 55.912 19.951 18.650 0.4242 0.8257 0.3719 Bcc 1.6300 -117.947 -42.086 -39.343 0.8992 -0.4326 -0.0651 Baa -1.5285 110.600 39.465 36.892 0.2891 0.7029 -0.6499 22 O(17) Bbb -1.4858 107.514 38.364 35.863 0.3146 0.5714 0.7580 Bcc 3.0143 -218.114 -77.829 -72.755 0.9041 -0.4236 -0.0559 --------------------------------------------------------------------------------- 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 --- -8.6593 -2.9666 -0.0012 -0.0006 0.0006 1.7780 Low frequencies --- 31.4110 55.3025 100.2435 Diagonal vibrational polarizability: 44.8993663 45.8185854 53.0750837 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 -- 31.2430 55.3013 100.2430 Red. masses -- 3.8763 6.5414 2.9519 Frc consts -- 0.0022 0.0118 0.0175 IR Inten -- 2.5835 2.4120 0.2875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.25 -0.17 0.08 0.10 0.38 -0.07 -0.08 2 6 -0.06 -0.10 0.16 -0.04 0.05 0.04 0.16 -0.02 -0.02 3 1 -0.12 -0.19 0.14 -0.04 -0.07 0.07 0.11 0.13 -0.08 4 1 -0.08 -0.14 0.20 0.00 0.16 0.00 0.10 -0.19 0.09 5 6 -0.02 -0.01 -0.01 0.09 0.00 -0.01 0.02 0.05 0.00 6 6 0.02 0.07 -0.08 0.05 -0.13 -0.01 0.06 0.20 0.00 7 1 0.10 0.06 -0.08 0.00 -0.13 -0.03 0.11 0.33 0.16 8 1 0.00 0.09 -0.09 0.11 -0.17 0.00 0.08 0.31 -0.18 9 6 0.01 0.14 -0.12 0.02 -0.16 -0.03 0.00 0.00 0.03 10 1 0.04 0.22 -0.04 -0.03 -0.19 -0.07 0.03 -0.10 -0.06 11 1 -0.04 0.21 -0.23 0.04 -0.19 0.02 -0.09 -0.03 0.15 12 6 -0.01 0.00 -0.15 0.05 -0.07 -0.07 -0.01 -0.08 0.01 13 1 -0.05 -0.15 -0.26 0.13 -0.12 -0.11 -0.04 -0.07 0.02 14 1 -0.01 0.10 -0.20 0.08 0.05 -0.10 -0.06 -0.14 0.00 15 6 -0.12 -0.09 -0.14 0.21 -0.03 -0.05 -0.12 0.06 0.00 16 1 -0.23 -0.18 -0.19 0.13 -0.13 -0.08 0.05 0.17 0.08 17 1 -0.05 -0.04 -0.27 0.35 -0.07 -0.11 -0.35 0.15 0.07 18 1 -0.15 -0.12 -0.05 0.24 0.10 0.00 -0.14 -0.14 -0.14 19 8 0.07 0.09 0.02 0.14 0.13 -0.01 -0.02 -0.04 -0.01 20 1 0.03 0.01 0.07 0.16 0.20 0.00 -0.03 -0.06 -0.02 21 8 0.03 -0.12 0.07 -0.06 -0.05 0.02 0.10 -0.13 -0.01 22 8 0.07 0.03 0.21 -0.44 0.20 0.10 -0.17 -0.01 0.01 4 5 6 A A A Frequencies -- 149.9580 195.4899 248.7626 Red. masses -- 3.6475 2.8295 1.5461 Frc consts -- 0.0483 0.0637 0.0564 IR Inten -- 0.1044 1.6926 4.6818 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.02 0.05 0.15 -0.04 0.02 0.07 0.01 0.05 2 6 -0.03 -0.02 -0.01 0.11 -0.04 0.02 0.12 -0.03 0.00 3 1 0.07 -0.12 0.08 0.14 0.00 0.04 0.22 -0.07 0.07 4 1 0.02 0.05 -0.16 0.10 -0.11 0.00 0.14 -0.05 -0.13 5 6 -0.04 -0.03 0.02 0.01 0.00 0.05 0.04 0.01 0.02 6 6 -0.07 -0.06 0.11 -0.01 0.01 0.14 0.02 0.04 0.02 7 1 -0.10 -0.20 -0.05 -0.02 0.06 0.19 0.05 0.02 0.01 8 1 -0.16 -0.14 0.30 0.02 0.04 0.07 0.03 0.03 0.03 9 6 0.02 0.19 0.08 -0.11 -0.06 0.07 -0.02 0.06 -0.02 10 1 0.07 0.38 0.28 -0.27 -0.12 -0.01 0.01 0.11 0.03 11 1 0.02 0.33 -0.17 -0.15 -0.11 0.20 -0.06 0.11 -0.07 12 6 0.01 0.01 0.01 0.00 0.02 -0.19 -0.06 -0.01 0.00 13 1 -0.01 0.01 0.02 0.22 -0.15 -0.32 -0.11 -0.01 0.00 14 1 -0.12 -0.11 -0.05 -0.08 0.25 -0.38 -0.03 -0.01 0.02 15 6 0.07 -0.05 -0.01 0.11 -0.03 0.01 0.04 0.01 0.00 16 1 -0.02 -0.13 -0.05 0.26 -0.02 0.10 -0.36 -0.14 -0.21 17 1 0.20 -0.09 -0.06 0.00 0.00 0.07 0.46 -0.10 -0.18 18 1 0.09 0.07 0.05 0.14 -0.06 -0.16 0.01 0.27 0.40 19 8 -0.13 0.03 -0.05 -0.14 0.05 -0.05 0.01 -0.01 0.00 20 1 -0.14 -0.06 -0.14 -0.09 0.09 -0.19 -0.10 -0.34 -0.02 21 8 0.27 -0.10 -0.05 -0.06 -0.02 -0.05 -0.10 0.00 0.01 22 8 -0.08 0.04 -0.05 0.09 0.04 0.05 -0.03 -0.05 -0.02 7 8 9 A A A Frequencies -- 252.8880 272.5672 281.0641 Red. masses -- 1.5003 1.0503 1.1653 Frc consts -- 0.0565 0.0460 0.0542 IR Inten -- 0.1852 82.8666 13.8311 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 -0.13 -0.11 -0.14 0.06 0.08 0.34 -0.13 -0.24 2 6 0.04 -0.03 0.03 -0.02 0.02 0.02 -0.04 0.03 -0.02 3 1 -0.17 0.21 -0.14 0.03 -0.08 0.07 -0.30 0.36 -0.25 4 1 -0.08 -0.20 0.34 0.02 0.08 -0.09 -0.17 -0.12 0.38 5 6 0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 6 6 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.02 7 1 0.00 -0.13 -0.10 0.00 0.00 -0.01 -0.05 0.00 0.03 8 1 -0.01 -0.10 0.11 0.01 -0.01 -0.01 -0.02 -0.01 0.01 9 6 0.00 0.10 -0.04 0.01 -0.01 -0.01 -0.01 -0.04 0.04 10 1 0.09 0.24 0.10 0.01 -0.02 -0.02 -0.05 -0.08 -0.01 11 1 -0.02 0.21 -0.22 0.01 -0.02 0.00 0.00 -0.08 0.09 12 6 -0.06 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.00 13 1 -0.14 0.03 0.03 0.01 0.00 0.00 0.07 0.00 0.00 14 1 -0.02 -0.04 0.07 0.01 0.00 0.00 0.00 0.02 -0.03 15 6 0.08 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.03 16 1 0.34 0.03 0.14 0.20 0.07 0.09 -0.21 -0.10 -0.14 17 1 -0.15 0.03 0.12 -0.17 0.05 0.09 0.20 -0.05 -0.14 18 1 0.12 -0.14 -0.27 0.03 -0.09 -0.17 -0.02 0.12 0.17 19 8 0.02 0.03 0.00 0.01 0.03 0.00 0.00 0.02 0.00 20 1 0.02 0.03 -0.01 -0.29 -0.85 0.01 -0.11 -0.31 0.01 21 8 -0.07 0.01 0.01 0.00 0.00 0.00 0.05 0.00 0.00 22 8 -0.03 -0.05 -0.03 0.00 0.00 0.00 0.02 0.03 0.01 10 11 12 A A A Frequencies -- 349.3558 357.6883 412.7768 Red. masses -- 2.3760 2.4154 2.8802 Frc consts -- 0.1709 0.1821 0.2891 IR Inten -- 1.8454 1.5858 12.8535 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.02 0.06 0.21 -0.02 0.29 -0.10 0.05 0.04 2 6 -0.14 0.00 0.04 0.00 -0.12 0.13 -0.09 0.05 0.04 3 1 -0.28 -0.06 -0.02 -0.09 -0.22 0.10 -0.25 0.01 -0.04 4 1 -0.14 0.11 0.18 -0.07 -0.31 0.24 -0.10 0.16 0.20 5 6 -0.01 -0.04 0.00 -0.03 0.01 -0.05 0.04 0.00 0.00 6 6 0.04 0.16 -0.04 -0.01 -0.04 -0.10 0.09 0.02 0.05 7 1 0.22 0.32 0.16 -0.02 -0.06 -0.12 0.08 0.03 0.06 8 1 0.00 0.34 -0.28 0.04 -0.08 -0.08 0.03 0.05 0.06 9 6 -0.01 0.04 -0.03 0.04 -0.06 -0.09 0.16 0.04 0.06 10 1 0.02 -0.05 -0.11 0.05 -0.09 -0.12 0.23 0.17 0.19 11 1 -0.07 0.00 0.07 0.09 -0.10 -0.05 0.08 0.16 -0.10 12 6 -0.03 0.01 0.01 0.02 -0.01 0.03 0.20 -0.05 -0.05 13 1 -0.09 0.05 0.03 -0.05 0.06 0.08 0.37 -0.26 -0.21 14 1 -0.02 -0.05 0.05 0.07 -0.09 0.10 0.21 0.28 -0.20 15 6 0.18 -0.04 0.01 0.02 0.13 0.13 -0.06 0.01 0.01 16 1 0.24 -0.16 0.06 -0.04 0.31 0.06 -0.14 0.07 -0.05 17 1 0.30 -0.12 0.03 0.12 -0.04 0.30 -0.07 0.04 -0.02 18 1 0.27 0.16 -0.10 0.03 0.30 0.27 -0.11 -0.05 0.11 19 8 -0.05 -0.15 0.00 -0.10 0.06 -0.10 -0.09 -0.02 -0.08 20 1 -0.01 -0.02 -0.01 -0.09 0.01 -0.20 -0.05 0.02 -0.21 21 8 0.01 0.00 0.00 0.04 0.00 0.00 -0.10 0.02 0.06 22 8 0.00 0.01 0.01 0.01 0.02 0.01 -0.06 -0.12 -0.05 13 14 15 A A A Frequencies -- 458.9703 475.4799 515.4890 Red. masses -- 3.1727 2.8848 2.4229 Frc consts -- 0.3938 0.3843 0.3793 IR Inten -- 9.8779 6.4607 1.2937 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.20 0.15 0.24 0.34 -0.18 0.04 0.01 2 6 -0.06 -0.11 0.00 0.06 0.11 0.15 -0.03 0.05 0.02 3 1 -0.18 -0.32 -0.01 -0.04 -0.07 0.13 -0.23 -0.04 -0.07 4 1 -0.09 -0.14 0.09 0.02 0.03 0.24 0.00 0.31 0.19 5 6 0.03 -0.01 -0.17 0.04 0.15 -0.01 0.16 -0.05 0.00 6 6 -0.09 0.02 0.07 -0.02 -0.06 0.00 0.10 -0.02 0.10 7 1 -0.24 0.05 0.07 -0.23 -0.21 -0.20 0.12 -0.02 0.10 8 1 -0.22 0.05 0.12 0.08 -0.26 0.24 0.12 -0.01 0.07 9 6 -0.08 0.05 0.18 -0.01 -0.04 0.00 -0.04 0.00 0.01 10 1 -0.14 0.07 0.18 0.00 -0.02 0.01 -0.03 0.07 0.07 11 1 -0.11 0.07 0.16 0.00 -0.03 -0.03 -0.14 0.07 -0.04 12 6 -0.03 0.03 -0.02 -0.01 -0.02 0.01 -0.10 -0.06 0.02 13 1 0.15 -0.10 -0.12 -0.01 0.03 0.04 -0.23 0.15 0.19 14 1 -0.14 0.19 -0.20 -0.01 -0.06 0.03 -0.08 -0.32 0.17 15 6 0.01 0.13 -0.02 0.00 0.11 -0.16 -0.05 -0.04 0.04 16 1 0.04 0.36 -0.04 0.00 -0.10 -0.13 -0.17 0.16 -0.06 17 1 -0.02 0.01 0.18 -0.01 0.25 -0.37 -0.17 0.03 0.05 18 1 0.01 0.17 0.05 0.00 0.01 -0.25 -0.16 -0.25 0.23 19 8 0.22 -0.08 -0.08 -0.06 -0.20 0.01 0.02 0.00 -0.14 20 1 0.17 -0.04 0.14 0.00 0.01 0.03 0.06 -0.02 -0.30 21 8 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.03 -0.01 -0.09 22 8 -0.01 -0.03 -0.01 0.02 0.03 0.01 0.05 0.10 0.04 16 17 18 A A A Frequencies -- 569.4214 757.6936 778.6356 Red. masses -- 3.0223 1.6795 2.3060 Frc consts -- 0.5774 0.5681 0.8237 IR Inten -- 2.3019 0.4270 1.3782 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 0.02 -0.09 -0.11 -0.08 -0.09 -0.14 -0.10 2 6 0.02 0.06 0.04 -0.06 -0.09 -0.06 -0.06 -0.11 -0.07 3 1 -0.09 0.02 -0.01 -0.08 -0.10 -0.07 -0.07 -0.12 -0.07 4 1 0.03 0.19 0.13 -0.05 -0.07 -0.05 -0.05 -0.09 -0.08 5 6 0.09 -0.02 0.02 0.00 0.00 0.01 0.03 -0.01 0.03 6 6 0.04 -0.04 0.00 0.08 0.04 0.08 0.10 -0.09 0.10 7 1 0.09 -0.11 -0.07 0.06 -0.25 -0.25 0.24 0.14 0.38 8 1 0.09 -0.09 0.04 -0.03 -0.14 0.44 0.29 0.07 -0.28 9 6 -0.09 0.02 -0.08 0.07 0.08 -0.01 -0.05 -0.07 -0.05 10 1 -0.39 -0.21 -0.33 -0.10 -0.25 -0.34 -0.10 0.22 0.22 11 1 0.08 -0.24 0.27 -0.02 -0.14 0.45 -0.01 0.09 -0.36 12 6 -0.07 0.22 -0.03 0.03 0.02 -0.03 -0.03 0.01 -0.01 13 1 -0.17 0.02 -0.19 -0.20 0.13 0.05 -0.06 0.01 -0.01 14 1 -0.04 0.34 -0.05 0.09 -0.18 0.12 0.04 0.04 0.05 15 6 -0.01 -0.04 0.02 0.00 0.06 -0.04 0.02 0.16 -0.11 16 1 -0.08 0.04 -0.03 0.02 0.06 -0.03 -0.03 0.21 -0.14 17 1 -0.09 0.03 -0.01 0.01 0.06 -0.05 -0.04 0.23 -0.15 18 1 -0.07 -0.18 0.10 0.01 0.09 -0.06 -0.02 0.08 -0.08 19 8 0.00 -0.01 -0.07 -0.02 0.01 0.05 -0.04 0.01 0.08 20 1 0.03 -0.01 -0.18 -0.02 0.02 0.05 -0.04 0.01 0.04 21 8 0.12 0.01 0.15 -0.04 -0.04 -0.03 0.04 0.04 0.05 22 8 -0.07 -0.14 -0.04 0.00 -0.01 0.02 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 876.1298 912.0590 929.6597 Red. masses -- 2.5038 2.2777 1.5814 Frc consts -- 1.1324 1.1163 0.8053 IR Inten -- 9.5316 15.0061 2.0115 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.04 0.02 0.10 0.06 0.04 0.15 0.23 0.26 2 6 0.00 0.07 0.05 -0.01 0.05 0.03 -0.03 -0.02 -0.12 3 1 0.16 0.17 0.11 0.12 0.10 0.09 -0.16 -0.40 -0.10 4 1 0.00 -0.06 -0.04 -0.02 -0.10 -0.07 -0.14 -0.27 0.03 5 6 -0.04 -0.04 -0.01 -0.09 0.01 0.00 0.01 0.11 0.00 6 6 -0.03 -0.10 0.02 -0.05 0.01 0.15 0.01 0.00 0.02 7 1 0.10 0.19 0.36 -0.08 0.07 0.22 -0.09 0.05 0.05 8 1 -0.11 0.17 -0.34 -0.11 0.08 0.08 0.12 -0.02 -0.03 9 6 0.09 0.03 0.05 -0.04 0.00 -0.12 0.00 -0.02 0.00 10 1 -0.19 0.09 0.07 -0.30 0.06 -0.09 -0.03 0.06 0.07 11 1 0.42 -0.08 0.01 -0.22 0.04 -0.07 0.06 0.01 -0.09 12 6 0.06 0.21 -0.01 0.13 -0.08 -0.09 0.02 0.06 0.00 13 1 -0.17 0.35 0.10 -0.31 0.12 0.06 -0.02 0.09 0.03 14 1 0.04 -0.14 0.14 0.47 -0.31 0.32 0.03 -0.01 0.04 15 6 0.00 0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.03 0.13 16 1 -0.01 0.12 -0.06 0.04 -0.06 0.06 -0.06 -0.48 0.17 17 1 -0.02 -0.01 0.04 0.04 -0.10 0.07 0.02 0.23 -0.27 18 1 -0.01 0.03 0.01 0.03 0.10 -0.06 -0.01 -0.25 -0.06 19 8 0.01 -0.01 -0.02 0.06 -0.02 -0.08 0.01 0.01 -0.02 20 1 0.00 0.01 0.02 0.02 0.00 0.12 -0.01 -0.03 0.01 21 8 -0.08 -0.14 -0.11 0.03 0.06 0.07 -0.01 -0.03 -0.02 22 8 -0.01 -0.04 0.05 -0.01 -0.01 -0.01 0.00 -0.01 0.01 22 23 24 A A A Frequencies -- 954.9693 988.6220 1003.4309 Red. masses -- 2.1162 1.5031 1.9221 Frc consts -- 1.1371 0.8656 1.1403 IR Inten -- 16.9204 6.4493 1.6941 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.12 0.13 -0.28 -0.17 -0.16 -0.18 -0.30 -0.27 2 6 0.08 0.00 -0.05 0.06 -0.07 0.01 -0.03 -0.08 0.05 3 1 -0.27 -0.30 -0.17 -0.18 -0.01 -0.13 0.07 0.20 0.03 4 1 0.07 0.23 0.25 0.13 0.37 0.15 0.05 0.08 -0.09 5 6 0.11 -0.03 -0.09 0.01 0.02 0.02 0.04 -0.01 0.14 6 6 -0.13 0.03 -0.02 0.00 0.07 0.01 -0.13 0.03 -0.05 7 1 -0.23 0.09 0.03 -0.28 0.01 -0.10 -0.05 0.02 -0.04 8 1 -0.21 0.09 -0.05 0.22 -0.11 0.13 -0.20 0.06 -0.05 9 6 -0.03 0.00 -0.04 -0.05 -0.07 -0.03 -0.04 0.02 -0.03 10 1 -0.11 0.02 -0.03 0.01 0.11 0.14 0.01 -0.03 -0.08 11 1 -0.06 0.02 -0.04 -0.04 0.05 -0.24 -0.05 0.00 0.01 12 6 0.09 -0.01 -0.02 0.06 0.09 0.02 0.08 -0.01 0.03 13 1 -0.05 0.09 0.05 0.12 0.17 0.08 0.13 0.02 0.05 14 1 0.19 -0.12 0.12 0.09 0.03 0.07 0.07 -0.01 0.03 15 6 0.08 -0.04 -0.03 -0.07 0.00 0.00 0.07 0.10 0.04 16 1 -0.10 0.32 -0.19 0.13 -0.14 0.14 -0.14 -0.11 -0.05 17 1 -0.13 0.00 0.08 0.14 -0.19 0.10 -0.08 0.46 -0.37 18 1 -0.08 -0.30 0.27 0.08 0.33 -0.19 -0.06 -0.32 0.04 19 8 -0.07 0.03 0.14 0.01 0.00 -0.01 0.04 -0.02 -0.05 20 1 -0.06 0.02 0.07 0.01 0.00 -0.02 0.09 -0.03 -0.26 21 8 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.01 -0.01 -0.02 22 8 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1047.6896 1086.3983 1101.7463 Red. masses -- 1.6652 1.9563 1.9808 Frc consts -- 1.0769 1.3604 1.4166 IR Inten -- 7.6655 3.7470 25.9272 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.02 -0.01 0.05 0.16 0.15 -0.02 0.14 0.14 2 6 0.08 -0.03 0.00 0.05 0.04 -0.03 0.06 0.02 -0.03 3 1 -0.21 -0.12 -0.14 -0.08 -0.15 -0.05 -0.14 -0.17 -0.09 4 1 0.11 0.33 0.24 0.01 0.04 0.12 0.03 0.13 0.19 5 6 0.01 -0.03 0.01 -0.01 -0.07 0.01 -0.08 -0.04 0.03 6 6 -0.06 -0.07 -0.01 0.05 -0.09 -0.08 -0.07 0.00 0.15 7 1 -0.02 0.10 0.19 0.48 -0.13 -0.05 0.30 -0.06 0.15 8 1 -0.17 0.10 -0.18 -0.09 0.04 -0.19 -0.19 0.10 0.09 9 6 0.10 0.04 0.04 -0.15 0.10 0.03 0.03 0.00 -0.16 10 1 -0.05 -0.06 -0.07 -0.25 0.02 -0.06 0.36 -0.15 -0.26 11 1 0.28 -0.09 0.14 -0.41 0.09 0.23 0.10 -0.08 -0.07 12 6 -0.07 -0.07 -0.07 0.12 -0.03 0.07 -0.03 0.01 0.11 13 1 -0.32 -0.11 -0.11 0.27 0.02 0.12 0.31 -0.17 -0.03 14 1 -0.05 -0.12 -0.03 0.06 -0.03 0.02 -0.08 0.31 -0.09 15 6 -0.06 0.06 0.03 -0.05 0.04 0.00 0.00 0.02 -0.02 16 1 0.06 -0.30 0.16 0.05 -0.13 0.08 -0.01 0.04 -0.03 17 1 0.12 0.07 -0.14 0.08 0.01 -0.06 -0.03 0.04 -0.01 18 1 0.06 0.20 -0.25 0.05 0.19 -0.20 -0.01 0.00 0.02 19 8 0.00 0.02 0.00 0.00 0.02 0.01 0.03 0.00 -0.05 20 1 0.02 -0.01 -0.08 0.02 -0.01 -0.10 -0.06 0.02 0.32 21 8 0.01 0.04 0.04 -0.01 -0.01 -0.02 -0.01 -0.04 -0.04 22 8 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.02 0.00 28 29 30 A A A Frequencies -- 1158.2570 1184.1591 1213.9545 Red. masses -- 1.5194 1.8741 2.3046 Frc consts -- 1.2010 1.5483 2.0010 IR Inten -- 71.9629 7.4950 9.5940 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.09 0.07 -0.01 -0.05 -0.06 0.01 0.18 0.17 2 6 -0.05 0.05 -0.01 -0.03 -0.03 -0.02 0.02 0.02 -0.09 3 1 0.11 -0.01 0.09 0.00 -0.04 0.00 -0.12 -0.31 -0.09 4 1 -0.09 -0.23 -0.12 -0.04 -0.09 -0.06 -0.08 -0.13 0.14 5 6 0.11 -0.08 -0.01 0.06 0.11 0.05 -0.05 0.03 0.24 6 6 -0.04 0.03 0.05 -0.04 -0.04 0.02 -0.08 0.03 -0.04 7 1 -0.13 0.03 0.04 -0.26 0.14 0.17 0.17 -0.04 -0.06 8 1 -0.32 0.11 0.13 0.36 -0.08 -0.19 0.16 -0.08 -0.03 9 6 0.02 -0.04 -0.06 -0.02 0.11 -0.05 0.00 0.00 0.05 10 1 0.16 -0.03 -0.04 -0.34 0.02 -0.17 0.16 -0.06 0.01 11 1 -0.07 0.01 -0.09 0.33 -0.12 0.13 0.17 -0.02 -0.04 12 6 -0.02 0.02 0.01 0.05 -0.06 0.12 0.00 -0.01 -0.08 13 1 0.06 0.00 -0.01 -0.02 -0.38 -0.13 0.06 0.25 0.12 14 1 0.03 0.11 0.02 0.00 0.13 -0.03 -0.14 -0.26 -0.08 15 6 -0.06 0.02 -0.01 -0.02 -0.05 -0.03 0.00 -0.03 -0.09 16 1 0.08 -0.07 0.09 0.07 0.10 0.00 0.07 0.32 -0.11 17 1 0.11 -0.07 -0.02 0.01 -0.20 0.17 -0.08 -0.16 0.19 18 1 0.05 0.23 -0.18 0.01 0.11 0.04 0.00 0.18 0.13 19 8 0.00 0.00 0.07 0.01 -0.02 0.01 0.05 -0.02 -0.03 20 1 0.17 -0.07 -0.67 0.06 -0.02 -0.20 0.12 -0.04 -0.34 21 8 0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.02 0.06 -0.01 22 8 0.00 0.00 0.00 0.02 0.06 -0.05 -0.02 -0.06 0.05 31 32 33 A A A Frequencies -- 1239.5911 1290.2277 1299.2674 Red. masses -- 2.9104 1.6247 1.7289 Frc consts -- 2.6349 1.5936 1.7196 IR Inten -- 1.9856 12.7621 28.6669 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.15 -0.15 0.11 0.12 0.12 -0.04 0.04 0.03 2 6 -0.03 -0.03 0.04 0.00 0.03 -0.01 0.02 0.01 -0.01 3 1 0.04 0.13 0.03 0.11 0.02 0.07 -0.04 -0.06 -0.03 4 1 0.03 0.02 -0.13 -0.02 0.04 0.11 -0.01 -0.02 0.05 5 6 0.08 0.09 -0.11 -0.04 -0.17 -0.02 -0.04 -0.01 0.06 6 6 -0.02 -0.07 0.05 0.02 0.10 0.01 0.04 -0.01 -0.05 7 1 -0.10 0.10 0.22 -0.14 -0.04 -0.16 -0.23 0.08 0.01 8 1 0.12 0.01 -0.17 0.25 -0.10 0.15 -0.13 0.02 0.04 9 6 -0.01 0.09 -0.06 -0.05 0.01 -0.02 0.06 -0.01 0.01 10 1 0.08 -0.13 -0.27 -0.40 0.12 0.06 -0.32 0.11 0.10 11 1 0.07 -0.03 0.11 0.60 -0.16 -0.17 -0.22 0.06 0.09 12 6 -0.02 -0.06 -0.01 0.03 -0.05 0.03 -0.06 -0.02 0.05 13 1 0.48 0.29 0.27 0.05 -0.07 0.01 -0.22 -0.25 -0.14 14 1 -0.25 -0.11 -0.20 -0.17 -0.11 -0.11 0.45 0.52 0.23 15 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.02 -0.01 -0.01 16 1 0.04 -0.12 0.08 -0.09 0.01 -0.04 -0.03 0.08 -0.05 17 1 0.06 -0.08 0.04 0.01 0.15 -0.15 -0.05 0.03 -0.01 18 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.13 0.01 0.02 0.01 19 8 -0.02 0.00 0.02 0.00 0.01 0.00 0.01 0.00 -0.01 20 1 -0.03 0.01 0.08 -0.01 0.00 0.01 0.01 0.00 -0.02 21 8 0.05 0.15 -0.12 0.00 0.04 -0.03 0.04 0.06 -0.13 22 8 -0.05 -0.14 0.15 -0.01 -0.02 0.03 -0.02 -0.06 0.08 34 35 36 A A A Frequencies -- 1343.4312 1351.5954 1379.3214 Red. masses -- 1.3064 1.2132 1.7780 Frc consts -- 1.3892 1.3058 1.9930 IR Inten -- 5.3335 2.3352 36.5788 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.01 0.05 0.09 0.10 0.18 -0.03 -0.09 2 6 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.06 0.03 -0.02 3 1 0.02 0.08 0.00 0.08 0.05 0.03 0.15 -0.16 0.13 4 1 0.02 0.06 -0.03 -0.01 0.05 0.08 -0.08 -0.11 0.00 5 6 0.01 0.04 -0.07 -0.04 -0.10 -0.01 0.19 -0.07 0.09 6 6 -0.08 0.03 0.03 -0.02 -0.02 0.01 -0.03 0.01 -0.04 7 1 0.57 -0.21 -0.13 -0.35 0.11 0.10 -0.10 0.02 -0.03 8 1 0.22 -0.06 -0.04 0.59 -0.19 -0.17 -0.06 0.02 -0.04 9 6 -0.07 0.00 0.06 0.00 0.05 0.01 -0.05 0.01 0.03 10 1 0.22 -0.05 0.04 0.42 -0.14 -0.13 0.24 -0.06 -0.01 11 1 0.32 -0.08 -0.06 -0.24 0.05 0.19 0.12 -0.03 0.00 12 6 0.00 -0.01 -0.02 -0.01 0.01 -0.03 0.02 0.00 -0.01 13 1 -0.19 -0.10 -0.09 0.00 0.09 0.03 -0.14 -0.03 -0.04 14 1 0.39 0.19 0.22 0.18 0.11 0.09 0.15 0.06 0.08 15 6 -0.01 0.01 0.00 0.01 0.02 0.01 -0.06 0.01 -0.02 16 1 0.02 -0.12 0.04 -0.07 0.01 -0.04 0.21 0.06 0.13 17 1 0.03 -0.06 0.07 -0.01 0.08 -0.06 0.17 -0.05 -0.11 18 1 -0.04 -0.08 0.04 0.01 -0.03 -0.05 -0.01 0.13 -0.02 19 8 0.00 0.00 0.02 0.01 0.01 0.01 -0.04 0.01 -0.06 20 1 0.05 -0.02 -0.16 0.02 -0.01 -0.08 -0.20 0.07 0.70 21 8 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.00 -0.01 22 8 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1400.3328 1410.1756 1420.9707 Red. masses -- 1.3427 1.3150 1.6169 Frc consts -- 1.5512 1.5407 1.9235 IR Inten -- 4.9402 24.0507 1.8247 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.19 -0.18 -0.35 0.15 0.04 0.06 2 6 0.00 -0.01 -0.01 0.05 0.10 0.05 -0.03 -0.01 -0.01 3 1 0.02 0.01 0.00 -0.24 -0.37 -0.02 0.11 0.03 0.05 4 1 0.00 0.02 0.02 -0.05 -0.38 -0.10 0.00 0.09 0.01 5 6 0.00 0.02 0.01 -0.02 -0.05 0.00 0.06 -0.03 0.01 6 6 0.03 0.00 -0.01 0.02 0.00 0.00 -0.13 0.04 0.00 7 1 -0.04 0.01 -0.02 -0.12 0.02 -0.01 0.30 -0.06 -0.04 8 1 -0.13 0.05 0.02 0.02 0.00 0.01 0.34 -0.15 -0.03 9 6 0.00 0.03 0.01 -0.02 0.01 0.00 0.15 -0.03 -0.01 10 1 -0.18 0.02 -0.02 0.01 0.00 -0.01 -0.52 0.07 0.01 11 1 0.27 -0.06 -0.01 0.10 -0.03 0.00 -0.36 0.16 -0.02 12 6 -0.11 -0.05 -0.06 -0.01 -0.01 -0.01 -0.05 0.00 0.00 13 1 0.60 0.31 0.26 0.07 0.04 0.04 0.21 0.05 0.05 14 1 0.41 0.18 0.28 0.06 0.03 0.04 -0.06 -0.01 0.00 15 6 0.00 -0.03 0.01 0.01 0.09 -0.05 -0.02 0.05 -0.03 16 1 -0.02 0.11 -0.02 -0.01 -0.37 0.03 0.06 -0.19 0.06 17 1 -0.02 0.05 -0.08 0.03 -0.18 0.32 0.14 -0.17 0.16 18 1 0.05 0.08 -0.05 -0.13 -0.28 0.11 -0.09 -0.18 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.03 0.01 0.11 21 8 -0.01 -0.05 0.04 0.00 -0.01 0.00 0.00 -0.01 0.01 22 8 0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1428.4963 1484.0309 1484.8739 Red. masses -- 1.2995 1.0635 1.0710 Frc consts -- 1.5623 1.3800 1.3913 IR Inten -- 15.0586 1.0784 1.9964 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.17 0.30 -0.28 0.10 0.15 0.39 -0.07 -0.09 2 6 -0.03 -0.07 -0.05 0.03 -0.01 0.00 -0.02 0.00 0.02 3 1 0.25 0.27 0.04 -0.07 0.23 -0.11 -0.11 -0.20 0.01 4 1 0.01 0.29 0.19 -0.03 -0.21 -0.01 0.11 0.26 -0.21 5 6 -0.01 0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 0.00 6 6 0.06 -0.02 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.02 7 1 -0.17 0.11 0.09 0.02 0.13 0.14 0.03 0.14 0.15 8 1 -0.21 0.03 0.10 -0.02 -0.10 0.16 -0.02 -0.11 0.17 9 6 -0.04 0.01 0.00 -0.01 0.01 0.04 0.00 0.01 0.05 10 1 0.10 0.01 0.01 -0.07 -0.27 -0.25 -0.10 -0.34 -0.31 11 1 0.11 -0.06 0.02 0.03 0.18 -0.32 0.02 0.23 -0.39 12 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 13 1 0.01 0.02 0.02 -0.05 0.02 0.02 -0.07 0.03 0.03 14 1 0.03 0.02 0.01 0.01 0.06 -0.02 0.01 0.08 -0.03 15 6 0.01 0.08 -0.06 -0.03 0.01 0.01 0.02 -0.01 -0.01 16 1 0.07 -0.39 0.07 0.16 0.25 0.07 -0.06 -0.13 -0.03 17 1 0.00 -0.20 0.34 0.41 -0.12 -0.17 -0.23 0.09 0.06 18 1 -0.16 -0.24 0.23 -0.09 -0.30 -0.06 0.04 0.17 0.08 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.03 0.00 0.00 -0.02 0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 1491.0283 1496.0226 1500.7100 Red. masses -- 1.0980 1.0648 1.0698 Frc consts -- 1.4382 1.4041 1.4195 IR Inten -- 6.1441 0.5362 1.5286 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.01 -0.09 0.08 0.13 -0.24 -0.06 -0.11 2 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 -0.04 3 1 0.03 0.00 0.02 -0.14 0.17 -0.11 0.37 -0.05 0.20 4 1 -0.01 -0.01 0.04 0.02 -0.10 -0.14 -0.14 -0.09 0.46 5 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 0.02 -0.01 6 6 -0.01 0.01 0.01 0.01 0.01 0.04 0.01 -0.01 0.04 7 1 0.02 -0.07 -0.07 -0.14 -0.22 -0.25 -0.07 -0.18 -0.19 8 1 0.00 0.05 -0.06 0.05 0.19 -0.29 -0.03 0.18 -0.24 9 6 0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.04 10 1 -0.05 0.05 0.04 -0.09 -0.07 -0.08 -0.08 -0.23 -0.21 11 1 0.01 -0.03 0.03 0.00 0.07 -0.10 -0.04 0.18 -0.28 12 6 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.38 0.45 0.39 0.03 -0.02 -0.01 -0.01 -0.04 -0.04 14 1 -0.08 0.55 -0.40 0.00 -0.01 0.01 0.00 -0.02 0.02 15 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.39 -0.13 0.23 -0.19 -0.08 -0.10 17 1 0.00 0.00 0.00 -0.16 0.18 -0.16 -0.12 -0.01 0.13 18 1 0.00 0.01 0.00 -0.08 0.19 0.49 0.07 0.06 -0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1516.1766 1518.6775 3041.3930 Red. masses -- 1.0777 1.0886 1.0367 Frc consts -- 1.4597 1.4792 5.6500 IR Inten -- 10.4164 9.1547 15.6535 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 -0.26 0.38 -0.08 -0.11 0.00 0.34 -0.24 2 6 -0.01 0.02 -0.02 -0.02 0.00 0.01 -0.03 -0.02 -0.02 3 1 0.30 -0.27 0.23 -0.03 -0.24 0.05 -0.20 0.07 0.34 4 1 -0.07 0.09 0.36 0.09 0.32 -0.09 0.50 -0.14 0.11 5 6 -0.05 0.01 -0.04 -0.05 0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.03 -0.01 0.04 0.00 0.00 0.00 7 1 0.10 0.14 0.17 -0.17 -0.22 -0.25 0.00 0.00 0.00 8 1 0.01 -0.14 0.20 -0.04 0.24 -0.30 0.00 0.01 0.01 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.06 0.04 0.01 -0.03 -0.02 0.00 -0.01 0.01 11 1 -0.03 -0.03 0.06 0.00 0.01 -0.02 -0.01 -0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.01 -0.02 0.02 0.01 0.01 -0.03 0.02 16 1 0.37 0.08 0.20 0.08 0.23 0.02 0.16 -0.05 -0.25 17 1 0.07 0.11 -0.26 0.38 -0.15 -0.08 0.14 0.22 0.16 18 1 -0.10 0.00 0.35 -0.09 -0.33 -0.09 -0.42 0.12 -0.11 19 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.01 -0.13 0.03 -0.01 -0.10 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3045.1614 3051.6319 3062.4609 Red. masses -- 1.0409 1.0585 1.0616 Frc consts -- 5.6870 5.8075 5.8659 IR Inten -- 26.1201 5.0667 18.3656 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.25 -0.18 0.00 0.11 -0.07 0.00 0.04 -0.03 2 6 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 3 1 -0.14 0.05 0.25 -0.06 0.02 0.11 0.00 0.00 -0.01 4 1 0.36 -0.10 0.08 0.16 -0.04 0.04 0.06 -0.01 0.02 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 0.01 -0.02 0.06 0.00 0.01 -0.01 7 1 -0.04 -0.22 0.19 0.09 0.57 -0.49 -0.03 -0.17 0.15 8 1 0.07 0.16 0.09 -0.18 -0.39 -0.23 0.02 0.04 0.02 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.06 10 1 0.01 0.08 -0.08 -0.01 -0.11 0.11 -0.05 -0.38 0.37 11 1 -0.03 -0.09 -0.05 0.03 0.09 0.05 0.25 0.66 0.34 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.04 0.06 14 1 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.10 -0.06 -0.12 15 6 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 -0.18 0.06 0.29 -0.08 0.02 0.12 0.00 0.00 0.00 17 1 -0.16 -0.26 -0.18 -0.07 -0.11 -0.08 -0.01 -0.02 -0.02 18 1 0.49 -0.14 0.12 0.20 -0.06 0.05 0.04 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3079.5639 3095.1001 3109.7518 Red. masses -- 1.0594 1.0980 1.1010 Frc consts -- 5.9193 6.1973 6.2730 IR Inten -- 20.6190 2.0139 1.0611 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.20 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 3 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.17 -0.07 -0.32 4 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.44 -0.11 0.11 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 -0.02 -0.07 -0.01 -0.01 -0.03 0.00 7 1 0.00 -0.01 0.01 0.04 0.28 -0.26 0.02 0.13 -0.12 8 1 -0.02 -0.05 -0.03 0.26 0.56 0.36 0.09 0.19 0.12 9 6 0.00 -0.01 0.02 0.01 0.05 -0.02 -0.01 -0.03 0.01 10 1 0.02 0.19 -0.19 -0.03 -0.32 0.33 0.02 0.20 -0.20 11 1 -0.01 -0.01 0.00 -0.09 -0.23 -0.13 0.08 0.20 0.11 12 6 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.44 0.56 0.00 -0.06 0.07 0.00 0.01 -0.01 14 1 0.39 -0.22 -0.45 0.11 -0.06 -0.13 -0.06 0.03 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 16 1 0.00 0.00 0.01 0.02 -0.01 -0.04 -0.18 0.06 0.32 17 1 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.09 -0.17 -0.12 18 1 -0.02 0.00 0.00 0.02 -0.01 0.01 -0.36 0.11 -0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3116.6111 3117.7830 3131.4705 Red. masses -- 1.1014 1.0993 1.1029 Frc consts -- 6.3032 6.2958 6.3719 IR Inten -- 49.3326 39.9460 17.6374 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.28 0.20 -0.01 -0.14 0.10 0.00 0.58 -0.39 2 6 -0.05 0.04 0.00 -0.03 0.02 0.00 -0.02 -0.04 0.08 3 1 0.14 -0.05 -0.28 0.07 -0.03 -0.15 0.32 -0.14 -0.57 4 1 0.46 -0.12 0.11 0.25 -0.06 0.06 -0.05 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 0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 1 -0.03 -0.18 0.16 0.02 0.12 -0.11 0.00 0.01 -0.01 8 1 -0.12 -0.26 -0.17 0.08 0.16 0.11 0.00 0.01 0.00 9 6 0.01 0.05 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 10 1 -0.03 -0.29 0.31 0.02 0.21 -0.22 0.00 -0.03 0.03 11 1 -0.12 -0.32 -0.18 0.07 0.20 0.11 -0.03 -0.06 -0.03 12 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.09 -0.05 -0.10 -0.06 0.04 0.07 0.01 0.00 -0.01 15 6 -0.01 0.00 0.00 -0.07 -0.01 0.00 -0.01 -0.01 -0.02 16 1 0.04 -0.01 -0.07 0.22 -0.07 -0.39 -0.06 0.02 0.09 17 1 0.02 0.03 0.03 0.15 0.29 0.20 0.08 0.14 0.10 18 1 0.09 -0.03 0.02 0.49 -0.15 0.13 0.05 -0.02 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.6671 3142.2279 3885.1527 Red. masses -- 1.1029 1.1095 1.0662 Frc consts -- 6.4016 6.4544 9.4818 IR Inten -- 18.5305 17.7115 18.1667 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.12 0.08 0.00 -0.02 0.01 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.04 0.15 -0.01 0.00 0.02 0.00 0.00 0.00 4 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 -0.01 -0.02 0.02 0.00 0.00 0.00 8 1 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.03 0.03 -0.01 -0.12 0.12 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.04 0.02 -0.08 0.00 0.00 0.00 13 1 0.00 0.07 -0.09 -0.01 -0.42 0.53 0.00 0.00 0.00 14 1 0.07 -0.04 -0.08 -0.43 0.24 0.48 0.00 0.00 0.00 15 6 0.00 -0.05 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.33 0.09 0.53 -0.06 0.02 0.10 0.00 0.00 0.00 17 1 0.31 0.53 0.36 0.05 0.08 0.05 0.00 0.00 0.00 18 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.31 0.23 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 599.815082391.017972498.19167 X 0.99981 -0.01573 0.01167 Y 0.01591 0.99976 -0.01521 Z -0.01143 0.01539 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14440 0.03622 0.03467 Rotational constants (GHZ): 3.00883 0.75480 0.72242 Zero-point vibrational energy 501187.5 (Joules/Mol) 119.78669 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.95 79.57 144.23 215.76 281.27 (Kelvin) 357.91 363.85 392.16 404.39 502.64 514.63 593.89 660.36 684.11 741.67 819.27 1090.15 1120.28 1260.55 1312.25 1337.57 1373.99 1422.40 1443.71 1507.39 1563.08 1585.17 1666.47 1703.74 1746.61 1783.49 1856.35 1869.35 1932.90 1944.64 1984.53 2014.76 2028.93 2044.46 2055.29 2135.19 2136.40 2145.25 2152.44 2159.18 2181.44 2185.04 4375.88 4381.30 4390.61 4406.19 4430.80 4453.15 4474.23 4484.10 4485.79 4505.48 4515.84 4520.96 5589.86 Zero-point correction= 0.190892 (Hartree/Particle) Thermal correction to Energy= 0.201856 Thermal correction to Enthalpy= 0.202801 Thermal correction to Gibbs Free Energy= 0.153153 Sum of electronic and zero-point Energies= -461.854672 Sum of electronic and thermal Energies= -461.843708 Sum of electronic and thermal Enthalpies= -461.842764 Sum of electronic and thermal Free Energies= -461.892411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.667 39.513 104.492 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.662 Vibrational 124.889 33.552 32.883 Vibration 1 0.594 1.983 5.749 Vibration 2 0.596 1.975 4.618 Vibration 3 0.604 1.949 3.450 Vibration 4 0.618 1.903 2.673 Vibration 5 0.636 1.846 2.175 Vibration 6 0.662 1.765 1.739 Vibration 7 0.664 1.758 1.710 Vibration 8 0.676 1.724 1.580 Vibration 9 0.681 1.709 1.527 Vibration 10 0.727 1.577 1.169 Vibration 11 0.733 1.559 1.132 Vibration 12 0.777 1.442 0.917 Vibration 13 0.817 1.341 0.769 Vibration 14 0.832 1.304 0.722 Vibration 15 0.871 1.216 0.621 Vibration 16 0.925 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.358588D-70 -70.445404 -162.206538 Total V=0 0.228425D+18 17.358743 39.969983 Vib (Bot) 0.438480D-84 -84.358050 -194.241588 Vib (Bot) 1 0.662639D+01 0.821277 1.891061 Vib (Bot) 2 0.373610D+01 0.572419 1.318043 Vib (Bot) 3 0.204721D+01 0.311161 0.716476 Vib (Bot) 4 0.135219D+01 0.131037 0.301724 Vib (Bot) 5 0.102172D+01 0.009331 0.021486 Vib (Bot) 6 0.785029D+00 -0.105114 -0.242034 Vib (Bot) 7 0.770711D+00 -0.113109 -0.260442 Vib (Bot) 8 0.708111D+00 -0.149899 -0.345155 Vib (Bot) 9 0.683665D+00 -0.165156 -0.380287 Vib (Bot) 10 0.528334D+00 -0.277091 -0.638026 Vib (Bot) 11 0.513218D+00 -0.289698 -0.667054 Vib (Bot) 12 0.427723D+00 -0.368838 -0.849280 Vib (Bot) 13 0.370902D+00 -0.430741 -0.991818 Vib (Bot) 14 0.353103D+00 -0.452098 -1.040994 Vib (Bot) 15 0.314421D+00 -0.502489 -1.157023 Vib (Bot) 16 0.270438D+00 -0.567932 -1.307711 Vib (V=0) 0.279317D+04 3.446098 7.934933 Vib (V=0) 1 0.714523D+01 0.854016 1.966445 Vib (V=0) 2 0.426941D+01 0.630368 1.451476 Vib (V=0) 3 0.260738D+01 0.416204 0.958346 Vib (V=0) 4 0.194167D+01 0.288176 0.663549 Vib (V=0) 5 0.163750D+01 0.214182 0.493171 Vib (V=0) 6 0.143074D+01 0.155560 0.358189 Vib (V=0) 7 0.141869D+01 0.151888 0.349735 Vib (V=0) 8 0.136685D+01 0.135719 0.312505 Vib (V=0) 9 0.134699D+01 0.129366 0.297875 Vib (V=0) 10 0.122742D+01 0.088993 0.204913 Vib (V=0) 11 0.121651D+01 0.085117 0.195990 Vib (V=0) 12 0.115799D+01 0.063704 0.146683 Vib (V=0) 13 0.112255D+01 0.050206 0.115603 Vib (V=0) 14 0.111211D+01 0.046149 0.106262 Vib (V=0) 15 0.109064D+01 0.037683 0.086768 Vib (V=0) 16 0.106845D+01 0.028755 0.066210 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.677578D+06 5.830959 13.426280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000602 -0.000000965 0.000003543 2 6 -0.000001255 0.000005535 0.000007142 3 1 -0.000000063 -0.000002863 -0.000003632 4 1 -0.000003616 -0.000000401 0.000000258 5 6 0.000012642 -0.000003294 -0.000023294 6 6 -0.000001487 0.000005582 0.000003129 7 1 -0.000000945 -0.000000771 0.000004271 8 1 0.000002238 0.000002379 0.000002083 9 6 0.000006676 0.000000348 0.000006133 10 1 -0.000001900 0.000004410 -0.000008903 11 1 -0.000002819 -0.000001967 -0.000001634 12 6 -0.000003749 -0.000018497 0.000001977 13 1 0.000000696 -0.000002534 0.000002771 14 1 0.000000380 0.000000401 -0.000002243 15 6 -0.000003828 -0.000007988 0.000008315 16 1 0.000004706 -0.000002708 -0.000006649 17 1 0.000001983 0.000001286 -0.000000651 18 1 -0.000002851 0.000000624 -0.000005088 19 8 -0.000007322 -0.000006025 0.000018125 20 1 -0.000002201 0.000011075 -0.000003130 21 8 0.000005443 0.000036613 -0.000026054 22 8 -0.000003331 -0.000020238 0.000023530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036613 RMS 0.000008997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031724 RMS 0.000004754 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 --- 0.00109 0.00196 0.00263 0.00308 0.00351 Eigenvalues --- 0.00441 0.00483 0.03360 0.03755 0.03819 Eigenvalues --- 0.03873 0.04434 0.04509 0.04535 0.04555 Eigenvalues --- 0.04569 0.04722 0.05832 0.06554 0.06853 Eigenvalues --- 0.07153 0.07623 0.09337 0.10207 0.12098 Eigenvalues --- 0.12349 0.12442 0.13024 0.13196 0.13550 Eigenvalues --- 0.14313 0.14413 0.16571 0.18186 0.19005 Eigenvalues --- 0.19873 0.22553 0.23481 0.26057 0.27766 Eigenvalues --- 0.28087 0.29281 0.30855 0.32112 0.33128 Eigenvalues --- 0.33264 0.33549 0.33700 0.33767 0.34036 Eigenvalues --- 0.34080 0.34233 0.34377 0.34577 0.34780 Eigenvalues --- 0.34861 0.35272 0.37658 0.53781 0.54335 Angle between quadratic step and forces= 76.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034359 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R2 2.06019 0.00000 0.00000 0.00002 0.00002 2.06022 R3 2.06333 0.00000 0.00000 0.00000 0.00000 2.06332 R4 2.88588 0.00000 0.00000 -0.00001 -0.00001 2.88587 R5 2.89179 0.00000 0.00000 0.00000 0.00000 2.89179 R6 2.88521 -0.00001 0.00000 -0.00004 -0.00004 2.88517 R7 2.69980 0.00002 0.00000 0.00008 0.00008 2.69988 R8 2.06534 0.00000 0.00000 0.00001 0.00001 2.06536 R9 2.06225 0.00000 0.00000 0.00001 0.00001 2.06226 R10 2.87941 0.00000 0.00000 0.00002 0.00002 2.87944 R11 2.06165 0.00001 0.00000 0.00003 0.00003 2.06168 R12 2.06358 0.00000 0.00000 0.00001 0.00001 2.06359 R13 2.86133 0.00000 0.00000 0.00000 0.00000 2.86133 R14 2.05936 0.00000 0.00000 0.00001 0.00001 2.05936 R15 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R16 2.73802 0.00001 0.00000 0.00007 0.00007 2.73809 R17 2.05948 0.00001 0.00000 0.00002 0.00002 2.05949 R18 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R19 2.06413 0.00000 0.00000 0.00002 0.00002 2.06415 R20 1.81085 0.00001 0.00000 0.00001 0.00001 1.81086 R21 2.45895 -0.00003 0.00000 -0.00007 -0.00007 2.45887 A1 1.90022 0.00000 0.00000 0.00000 0.00000 1.90022 A2 1.88931 0.00000 0.00000 -0.00002 -0.00002 1.88929 A3 1.92631 0.00000 0.00000 -0.00002 -0.00002 1.92629 A4 1.87488 0.00000 0.00000 0.00002 0.00002 1.87490 A5 1.94911 0.00000 0.00000 0.00003 0.00003 1.94914 A6 1.92230 0.00000 0.00000 -0.00002 -0.00002 1.92229 A7 1.95252 0.00001 0.00000 0.00004 0.00004 1.95256 A8 1.93209 0.00000 0.00000 0.00002 0.00002 1.93211 A9 1.90814 0.00000 0.00000 -0.00006 -0.00006 1.90808 A10 1.94949 0.00000 0.00000 -0.00002 -0.00002 1.94948 A11 1.80801 0.00000 0.00000 0.00000 0.00000 1.80801 A12 1.90915 0.00000 0.00000 0.00002 0.00002 1.90917 A13 1.87488 0.00000 0.00000 0.00000 0.00000 1.87488 A14 1.87721 0.00000 0.00000 0.00002 0.00002 1.87723 A15 2.01702 -0.00001 0.00000 -0.00003 -0.00003 2.01699 A16 1.86136 0.00000 0.00000 -0.00001 -0.00001 1.86135 A17 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A18 1.91613 0.00000 0.00000 0.00001 0.00001 1.91614 A19 1.94475 0.00000 0.00000 0.00000 0.00000 1.94475 A20 1.93102 0.00000 0.00000 -0.00001 -0.00001 1.93101 A21 1.96845 0.00000 0.00000 0.00000 0.00000 1.96846 A22 1.86594 0.00000 0.00000 -0.00004 -0.00004 1.86590 A23 1.88146 0.00000 0.00000 0.00000 0.00000 1.88146 A24 1.86745 0.00000 0.00000 0.00005 0.00005 1.86750 A25 1.95611 0.00000 0.00000 0.00004 0.00004 1.95614 A26 1.95300 0.00000 0.00000 0.00001 0.00001 1.95301 A27 1.95074 -0.00001 0.00000 -0.00010 -0.00010 1.95064 A28 1.91864 0.00000 0.00000 0.00004 0.00004 1.91868 A29 1.80907 0.00000 0.00000 0.00004 0.00004 1.80911 A30 1.86925 0.00000 0.00000 -0.00002 -0.00002 1.86922 A31 1.95079 0.00000 0.00000 -0.00002 -0.00002 1.95077 A32 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A33 1.92306 0.00000 0.00000 0.00005 0.00005 1.92311 A34 1.89700 0.00000 0.00000 -0.00002 -0.00002 1.89698 A35 1.87391 0.00000 0.00000 -0.00004 -0.00004 1.87387 A36 1.89245 0.00000 0.00000 0.00003 0.00003 1.89249 A37 1.89598 0.00000 0.00000 -0.00002 -0.00002 1.89595 A38 1.94655 0.00001 0.00000 0.00002 0.00002 1.94657 D1 0.94123 0.00000 0.00000 -0.00017 -0.00017 0.94106 D2 3.12777 0.00000 0.00000 -0.00015 -0.00015 3.12762 D3 -1.05107 0.00000 0.00000 -0.00016 -0.00016 -1.05124 D4 -1.17514 0.00000 0.00000 -0.00018 -0.00018 -1.17532 D5 1.01140 0.00000 0.00000 -0.00016 -0.00016 1.01124 D6 3.11574 0.00000 0.00000 -0.00017 -0.00017 3.11558 D7 3.02637 0.00000 0.00000 -0.00022 -0.00022 3.02615 D8 -1.07028 0.00000 0.00000 -0.00020 -0.00020 -1.07048 D9 1.03406 0.00000 0.00000 -0.00020 -0.00020 1.03386 D10 -1.11700 0.00000 0.00000 -0.00011 -0.00011 -1.11710 D11 -3.11488 0.00000 0.00000 -0.00011 -0.00011 -3.11499 D12 1.02119 0.00000 0.00000 -0.00012 -0.00012 1.02107 D13 2.98929 0.00000 0.00000 -0.00015 -0.00015 2.98914 D14 0.99140 0.00000 0.00000 -0.00015 -0.00015 0.99125 D15 -1.15571 0.00000 0.00000 -0.00016 -0.00016 -1.15587 D16 0.93628 0.00000 0.00000 -0.00016 -0.00016 0.93612 D17 -1.06161 0.00000 0.00000 -0.00016 -0.00016 -1.06177 D18 3.07446 0.00000 0.00000 -0.00017 -0.00017 3.07429 D19 -1.03969 0.00000 0.00000 -0.00032 -0.00032 -1.04000 D20 3.13102 0.00000 0.00000 -0.00027 -0.00027 3.13075 D21 1.04236 0.00000 0.00000 -0.00035 -0.00035 1.04201 D22 1.14856 0.00000 0.00000 -0.00026 -0.00026 1.14830 D23 -0.96392 0.00000 0.00000 -0.00022 -0.00022 -0.96414 D24 -3.05258 0.00000 0.00000 -0.00029 -0.00029 -3.05287 D25 3.13976 0.00000 0.00000 -0.00026 -0.00026 3.13950 D26 1.02729 0.00000 0.00000 -0.00022 -0.00022 1.02707 D27 -1.06138 0.00000 0.00000 -0.00029 -0.00029 -1.06167 D28 -1.11059 0.00000 0.00000 -0.00187 -0.00187 -1.11246 D29 3.08863 -0.00001 0.00000 -0.00189 -0.00189 3.08674 D30 1.00769 0.00000 0.00000 -0.00188 -0.00188 1.00581 D31 0.95148 0.00000 0.00000 -0.00018 -0.00018 0.95130 D32 -1.12192 0.00000 0.00000 -0.00012 -0.00012 -1.12204 D33 3.07031 0.00000 0.00000 -0.00018 -0.00018 3.07013 D34 3.07054 0.00000 0.00000 -0.00019 -0.00019 3.07034 D35 0.99714 0.00000 0.00000 -0.00014 -0.00014 0.99700 D36 -1.09382 0.00000 0.00000 -0.00020 -0.00020 -1.09401 D37 -1.17493 0.00000 0.00000 -0.00019 -0.00019 -1.17512 D38 3.03485 0.00000 0.00000 -0.00013 -0.00013 3.03472 D39 0.94390 0.00000 0.00000 -0.00019 -0.00019 0.94371 D40 0.89159 0.00000 0.00000 -0.00005 -0.00005 0.89154 D41 3.05614 0.00000 0.00000 0.00004 0.00004 3.05618 D42 -1.13061 0.00000 0.00000 -0.00005 -0.00005 -1.13066 D43 3.04594 0.00000 0.00000 -0.00005 -0.00005 3.04588 D44 -1.07270 0.00000 0.00000 0.00003 0.00003 -1.07266 D45 1.02374 0.00000 0.00000 -0.00006 -0.00006 1.02368 D46 -1.23565 0.00000 0.00000 -0.00007 -0.00007 -1.23573 D47 0.92890 0.00000 0.00000 0.00002 0.00002 0.92891 D48 3.02533 0.00000 0.00000 -0.00008 -0.00008 3.02526 D49 -1.22733 0.00000 0.00000 -0.00058 -0.00058 -1.22791 D50 2.94583 0.00000 0.00000 -0.00059 -0.00059 2.94524 D51 0.91752 0.00000 0.00000 -0.00065 -0.00065 0.91687 Item Value Threshold Converged? 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 7 days 20 hours 52 minutes 46.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 20:06:29 2018.