Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496760/Gau-17343.inp" -scrdir="/scratch/9496760/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 17361. 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-r057-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; ---- M057 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.21065 1.2049 -1.63357 6 -2.37113 1.10095 -0.55572 1 -2.03026 2.01384 -0.05824 1 -3.44605 0.99736 -0.38103 6 -1.64022 -0.13378 -0.02217 6 -0.13815 -0.13061 -0.39317 1 -0.07163 -0.13902 -1.48812 1 0.29833 -1.07789 -0.04974 6 0.69712 1.03323 0.15834 1 0.6264 1.08852 1.25111 1 0.32079 1.98907 -0.22869 6 2.17355 0.96521 -0.22259 1 2.33111 0.81437 -1.29342 1 2.71364 1.85317 0.11929 6 -1.86206 -0.29421 1.48988 1 -1.48562 0.5663 2.05287 1 -1.3525 -1.18955 1.86689 1 -2.93141 -0.39609 1.69754 8 -2.26017 -1.24102 -0.71014 1 -1.83127 -2.06201 -0.43102 8 2.84214 -0.13872 0.46708 8 2.90733 -1.23372 -0.27585 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) 1.0941 estimate D2E/DX2 ! ! R3 R(2,4) 1.0939 estimate D2E/DX2 ! ! R4 R(2,5) 1.5308 estimate D2E/DX2 ! ! R5 R(5,6) 1.5472 estimate D2E/DX2 ! ! R6 R(5,15) 1.5366 estimate D2E/DX2 ! ! R7 R(5,19) 1.4435 estimate D2E/DX2 ! ! R8 R(6,7) 1.097 estimate D2E/DX2 ! ! R9 R(6,8) 1.0981 estimate D2E/DX2 ! ! R10 R(6,9) 1.535 estimate D2E/DX2 ! ! R11 R(9,10) 1.0965 estimate D2E/DX2 ! ! R12 R(9,11) 1.0977 estimate D2E/DX2 ! ! R13 R(9,12) 1.5263 estimate D2E/DX2 ! ! R14 R(12,13) 1.0928 estimate D2E/DX2 ! ! R15 R(12,14) 1.0941 estimate D2E/DX2 ! ! R16 R(12,21) 1.4633 estimate D2E/DX2 ! ! R17 R(15,16) 1.0951 estimate D2E/DX2 ! ! R18 R(15,17) 1.097 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.3248 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.8321 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0753 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4736 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.2122 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.4542 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7021 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.2284 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9919 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.3303 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1064 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.7127 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.0802 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3494 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.0069 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.3381 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3464 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.3553 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.9894 estimate D2E/DX2 ! ! A19 A(6,9,10) 111.1738 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.3013 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.7599 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5807 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.2631 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.4056 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.9652 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3066 estimate D2E/DX2 ! ! A27 A(9,12,21) 110.9757 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.3064 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.9661 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.8542 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.9758 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.8745 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.7305 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7576 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.155 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2266 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.8467 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.4399 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 53.9018 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -179.7816 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -62.4335 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.2253 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.0913 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.4393 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 172.9457 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -60.7377 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.6103 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -61.2085 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -175.5136 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 61.6184 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 173.0803 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 58.7753 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -64.0927 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 53.0725 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -61.2326 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 175.8995 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -60.6356 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 178.9746 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 59.4762 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 65.7486 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.6412 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -174.1397 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.044 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 64.5662 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -54.9322 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 178.9218 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 59.4847 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -62.4191 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 56.4583 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -61.5494 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 178.9862 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 178.2327 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 60.225 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -59.2394 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -65.8959 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 176.0964 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 56.632 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 50.5505 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.2894 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -69.5737 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.6655 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.5956 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 54.5413 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -71.1034 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.6355 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 168.7724 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 95.8353 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -27.7955 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -144.4714 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 -2.210654 1.204897 -1.633569 2 6 0 -2.371129 1.100946 -0.555716 3 1 0 -2.030260 2.013845 -0.058237 4 1 0 -3.446047 0.997359 -0.381033 5 6 0 -1.640215 -0.133782 -0.022166 6 6 0 -0.138153 -0.130606 -0.393168 7 1 0 -0.071627 -0.139024 -1.488121 8 1 0 0.298333 -1.077887 -0.049736 9 6 0 0.697124 1.033233 0.158339 10 1 0 0.626398 1.088516 1.251111 11 1 0 0.320792 1.989073 -0.228688 12 6 0 2.173546 0.965212 -0.222585 13 1 0 2.331106 0.814366 -1.293418 14 1 0 2.713638 1.853173 0.119291 15 6 0 -1.862064 -0.294214 1.489880 16 1 0 -1.485621 0.566303 2.052865 17 1 0 -1.352504 -1.189545 1.866887 18 1 0 -2.931408 -0.396092 1.697537 19 8 0 -2.260170 -1.241021 -0.710142 20 1 0 -1.831270 -2.062014 -0.431016 21 8 0 2.842144 -0.138722 0.467075 22 8 0 2.907334 -1.233719 -0.275854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094680 0.000000 3 H 1.780059 1.094103 0.000000 4 H 1.771472 1.093935 1.772539 0.000000 5 C 2.171194 1.530838 2.183057 2.160855 0.000000 6 C 2.759968 2.555254 2.879395 3.494941 1.547205 7 H 2.530359 2.773917 3.242785 3.728769 2.146979 8 H 3.743614 3.482723 3.870559 4.293808 2.156400 9 C 3.419879 3.150974 2.906394 4.178286 2.618713 10 H 4.047689 3.499992 3.102976 4.388281 2.872765 11 H 2.999474 2.853446 2.357353 3.898177 2.897363 12 C 4.611891 4.558889 4.335738 5.621918 3.974007 13 H 4.571193 4.768369 4.688916 5.851618 4.276267 14 H 5.267014 5.184239 4.749937 6.238947 4.787905 15 C 3.482066 2.527861 2.784258 2.770826 1.536632 16 H 3.810941 2.806183 2.617014 3.154828 2.195398 17 H 4.327004 3.486108 3.798311 3.770758 2.183102 18 H 3.765491 2.762641 3.114901 2.554802 2.166417 19 O 2.614897 2.349674 3.327460 2.554401 1.443480 20 H 3.501824 3.211123 4.097705 3.459735 1.980338 21 O 5.634606 5.455373 5.352552 6.446031 4.508983 22 O 5.829583 5.778508 5.913870 6.734554 4.685554 6 7 8 9 10 6 C 0.000000 7 H 1.097004 0.000000 8 H 1.098092 1.757067 0.000000 9 C 1.535047 2.162405 2.158508 0.000000 10 H 2.185052 3.081799 2.548162 1.096453 0.000000 11 H 2.175023 2.503789 3.072258 1.097746 1.759035 12 C 2.563956 2.803876 2.778589 1.526287 2.140245 13 H 2.792967 2.592294 3.042948 2.196679 3.075031 14 H 3.511510 3.782899 3.801760 2.177190 2.494451 15 C 2.558223 3.478252 2.766202 3.175620 2.856816 16 H 2.878269 3.877557 3.210418 2.927734 2.318651 17 H 2.775581 3.741700 2.532030 3.472874 3.079739 18 H 3.499115 4.288688 3.734841 4.192654 3.880894 19 O 2.415875 2.570869 2.647392 3.830415 4.195895 20 H 2.568738 2.812775 2.376781 4.039885 4.335380 21 O 3.101976 3.508968 2.760453 2.463718 2.651482 22 O 3.241236 3.397375 2.623414 3.195720 3.595423 11 12 13 14 15 11 H 0.000000 12 C 2.116843 0.000000 13 H 2.560263 1.092823 0.000000 14 H 2.421832 1.094099 1.794769 0.000000 15 C 3.596072 4.561232 5.153482 5.237063 0.000000 16 H 3.239273 4.327390 5.081983 4.798804 1.095058 17 H 4.158722 4.630540 5.250921 5.370823 1.096997 18 H 4.469470 5.621439 6.172931 6.278264 1.094074 19 O 4.162532 4.976245 5.064054 5.916144 2.427968 20 H 4.591690 5.024549 5.132511 6.023929 2.610729 21 O 3.371767 1.463327 2.066125 2.026108 4.816625 22 O 4.132652 2.318745 2.358416 3.118102 5.171812 16 17 18 19 20 16 H 0.000000 17 H 1.770681 0.000000 18 H 1.772784 1.775158 0.000000 19 O 3.391247 2.732688 2.638443 0.000000 20 H 3.632793 2.504152 2.918276 0.967417 0.000000 21 O 4.662761 4.545192 5.908822 5.351122 5.132876 22 O 5.287822 4.768596 6.219871 5.185726 4.812953 21 22 21 O 0.000000 22 O 1.324844 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 -2.210654 1.204897 -1.633569 2 6 0 -2.371129 1.100946 -0.555716 3 1 0 -2.030260 2.013845 -0.058237 4 1 0 -3.446047 0.997359 -0.381033 5 6 0 -1.640215 -0.133782 -0.022166 6 6 0 -0.138153 -0.130606 -0.393168 7 1 0 -0.071627 -0.139024 -1.488121 8 1 0 0.298333 -1.077887 -0.049736 9 6 0 0.697124 1.033233 0.158339 10 1 0 0.626398 1.088516 1.251111 11 1 0 0.320792 1.989073 -0.228688 12 6 0 2.173546 0.965212 -0.222585 13 1 0 2.331106 0.814366 -1.293418 14 1 0 2.713638 1.853173 0.119291 15 6 0 -1.862064 -0.294214 1.489880 16 1 0 -1.485621 0.566303 2.052865 17 1 0 -1.352504 -1.189545 1.866887 18 1 0 -2.931408 -0.396092 1.697537 19 8 0 -2.260170 -1.241021 -0.710142 20 1 0 -1.831270 -2.062014 -0.431016 21 8 0 2.842144 -0.138722 0.467075 22 8 0 2.907334 -1.233719 -0.275854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8503663 0.7597252 0.7089891 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 484.3494520399 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 = 484.3346494812 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.043568089 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37530 -19.32682 -19.25117 -10.35952 -10.35378 Alpha occ. eigenvalues -- -10.30867 -10.29234 -10.28101 -10.27782 -1.29403 Alpha occ. eigenvalues -- -1.12268 -0.99101 -0.91145 -0.86174 -0.79481 Alpha occ. eigenvalues -- -0.78578 -0.71841 -0.66244 -0.61975 -0.61234 Alpha occ. eigenvalues -- -0.58609 -0.57916 -0.55261 -0.54273 -0.52388 Alpha occ. eigenvalues -- -0.50300 -0.48987 -0.47806 -0.46763 -0.46445 Alpha occ. eigenvalues -- -0.44428 -0.43461 -0.42884 -0.40675 -0.37357 Alpha occ. eigenvalues -- -0.37210 -0.35716 Alpha virt. eigenvalues -- 0.02619 0.03364 0.03831 0.04002 0.05188 Alpha virt. eigenvalues -- 0.05366 0.05674 0.05901 0.06417 0.07874 Alpha virt. eigenvalues -- 0.07960 0.08154 0.08664 0.10093 0.10512 Alpha virt. eigenvalues -- 0.10867 0.11417 0.11781 0.11918 0.12171 Alpha virt. eigenvalues -- 0.12708 0.13391 0.13757 0.13894 0.14449 Alpha virt. eigenvalues -- 0.14598 0.14871 0.15104 0.15697 0.16173 Alpha virt. eigenvalues -- 0.17050 0.17327 0.17866 0.18427 0.18794 Alpha virt. eigenvalues -- 0.19238 0.19827 0.20363 0.20905 0.20950 Alpha virt. eigenvalues -- 0.21602 0.22699 0.22880 0.23564 0.23694 Alpha virt. eigenvalues -- 0.24794 0.25035 0.25134 0.25679 0.26228 Alpha virt. eigenvalues -- 0.26600 0.27203 0.27715 0.28203 0.28450 Alpha virt. eigenvalues -- 0.28879 0.29288 0.29974 0.30100 0.30682 Alpha virt. eigenvalues -- 0.30896 0.31428 0.32200 0.32597 0.32918 Alpha virt. eigenvalues -- 0.33248 0.34066 0.34354 0.34955 0.35169 Alpha virt. eigenvalues -- 0.35238 0.36294 0.36892 0.37200 0.37357 Alpha virt. eigenvalues -- 0.37844 0.38078 0.38412 0.38620 0.39407 Alpha virt. eigenvalues -- 0.39848 0.40606 0.41029 0.41214 0.41785 Alpha virt. eigenvalues -- 0.42120 0.42498 0.42919 0.43704 0.44037 Alpha virt. eigenvalues -- 0.44059 0.44980 0.45239 0.45795 0.46248 Alpha virt. eigenvalues -- 0.46891 0.47183 0.47811 0.48263 0.48668 Alpha virt. eigenvalues -- 0.49181 0.49798 0.50246 0.50979 0.51374 Alpha virt. eigenvalues -- 0.51613 0.52169 0.52775 0.52908 0.53552 Alpha virt. eigenvalues -- 0.53886 0.54446 0.54719 0.55272 0.55944 Alpha virt. eigenvalues -- 0.56785 0.57236 0.57705 0.57782 0.58666 Alpha virt. eigenvalues -- 0.58757 0.60300 0.60479 0.60995 0.61569 Alpha virt. eigenvalues -- 0.61828 0.62162 0.62465 0.62898 0.64071 Alpha virt. eigenvalues -- 0.65210 0.65951 0.66439 0.67400 0.67796 Alpha virt. eigenvalues -- 0.68047 0.68795 0.70082 0.70662 0.71707 Alpha virt. eigenvalues -- 0.71813 0.72597 0.73289 0.74094 0.74716 Alpha virt. eigenvalues -- 0.75784 0.76080 0.76575 0.76903 0.77760 Alpha virt. eigenvalues -- 0.78749 0.79316 0.80009 0.80460 0.81049 Alpha virt. eigenvalues -- 0.81307 0.81584 0.82787 0.83173 0.83467 Alpha virt. eigenvalues -- 0.84180 0.84736 0.85407 0.85745 0.85929 Alpha virt. eigenvalues -- 0.86857 0.87558 0.88187 0.88640 0.89550 Alpha virt. eigenvalues -- 0.90317 0.90913 0.91176 0.91439 0.91696 Alpha virt. eigenvalues -- 0.92111 0.92970 0.93238 0.93863 0.94749 Alpha virt. eigenvalues -- 0.94940 0.95396 0.96729 0.97154 0.98122 Alpha virt. eigenvalues -- 0.98450 0.99141 0.99511 1.00269 1.00891 Alpha virt. eigenvalues -- 1.01147 1.01531 1.02654 1.03203 1.03696 Alpha virt. eigenvalues -- 1.04262 1.04383 1.05594 1.06271 1.07025 Alpha virt. eigenvalues -- 1.07289 1.07609 1.08307 1.09215 1.09588 Alpha virt. eigenvalues -- 1.09946 1.11081 1.11271 1.11807 1.12429 Alpha virt. eigenvalues -- 1.13457 1.14122 1.15190 1.16378 1.16934 Alpha virt. eigenvalues -- 1.17027 1.17491 1.17981 1.18554 1.19209 Alpha virt. eigenvalues -- 1.20217 1.20751 1.21724 1.22226 1.22705 Alpha virt. eigenvalues -- 1.23607 1.24333 1.25500 1.25919 1.26204 Alpha virt. eigenvalues -- 1.27028 1.27519 1.28591 1.29769 1.29992 Alpha virt. eigenvalues -- 1.30820 1.31766 1.32747 1.33487 1.34793 Alpha virt. eigenvalues -- 1.35530 1.35881 1.36276 1.37728 1.38023 Alpha virt. eigenvalues -- 1.38442 1.39882 1.40984 1.41265 1.41716 Alpha virt. eigenvalues -- 1.42221 1.42677 1.43724 1.44449 1.45773 Alpha virt. eigenvalues -- 1.45971 1.46777 1.46942 1.47858 1.48907 Alpha virt. eigenvalues -- 1.49413 1.50365 1.50959 1.51713 1.52247 Alpha virt. eigenvalues -- 1.53307 1.53737 1.54482 1.55402 1.55998 Alpha virt. eigenvalues -- 1.57287 1.57818 1.58586 1.58951 1.59831 Alpha virt. eigenvalues -- 1.60486 1.60753 1.61672 1.61951 1.62498 Alpha virt. eigenvalues -- 1.63219 1.63388 1.63999 1.64389 1.65430 Alpha virt. eigenvalues -- 1.66298 1.66969 1.67762 1.68185 1.68580 Alpha virt. eigenvalues -- 1.69094 1.70031 1.70374 1.72300 1.72538 Alpha virt. eigenvalues -- 1.72791 1.73494 1.75244 1.75738 1.75781 Alpha virt. eigenvalues -- 1.76604 1.77309 1.77874 1.78795 1.79841 Alpha virt. eigenvalues -- 1.81109 1.81817 1.82313 1.83084 1.83679 Alpha virt. eigenvalues -- 1.84000 1.84830 1.86444 1.86985 1.87707 Alpha virt. eigenvalues -- 1.89314 1.89918 1.90603 1.91242 1.91345 Alpha virt. eigenvalues -- 1.92369 1.94164 1.94393 1.95487 1.96618 Alpha virt. eigenvalues -- 1.97706 1.98295 1.99175 1.99353 2.00526 Alpha virt. eigenvalues -- 2.01258 2.01467 2.03394 2.03966 2.04820 Alpha virt. eigenvalues -- 2.05640 2.06449 2.08097 2.08983 2.09386 Alpha virt. eigenvalues -- 2.11490 2.12141 2.12711 2.13591 2.14501 Alpha virt. eigenvalues -- 2.15276 2.16275 2.16815 2.16958 2.18471 Alpha virt. eigenvalues -- 2.19212 2.19980 2.21400 2.22139 2.22734 Alpha virt. eigenvalues -- 2.23920 2.24272 2.24901 2.25662 2.28235 Alpha virt. eigenvalues -- 2.29174 2.29511 2.31759 2.32443 2.34137 Alpha virt. eigenvalues -- 2.35184 2.35363 2.36701 2.37708 2.39267 Alpha virt. eigenvalues -- 2.40705 2.41958 2.43607 2.44327 2.45365 Alpha virt. eigenvalues -- 2.46183 2.46988 2.48198 2.49142 2.50169 Alpha virt. eigenvalues -- 2.51837 2.53677 2.55298 2.57542 2.59844 Alpha virt. eigenvalues -- 2.61641 2.62103 2.63936 2.65635 2.67444 Alpha virt. eigenvalues -- 2.71855 2.72853 2.74358 2.75233 2.77141 Alpha virt. eigenvalues -- 2.78479 2.80524 2.81737 2.84764 2.86666 Alpha virt. eigenvalues -- 2.87113 2.90277 2.93281 2.94957 2.96820 Alpha virt. eigenvalues -- 2.97607 2.98513 3.01413 3.02231 3.04600 Alpha virt. eigenvalues -- 3.07325 3.09388 3.12165 3.14975 3.18786 Alpha virt. eigenvalues -- 3.21334 3.24116 3.25302 3.28014 3.28875 Alpha virt. eigenvalues -- 3.30684 3.31339 3.31611 3.32108 3.35210 Alpha virt. eigenvalues -- 3.36674 3.37457 3.39098 3.40645 3.41333 Alpha virt. eigenvalues -- 3.42287 3.44285 3.46283 3.47444 3.48303 Alpha virt. eigenvalues -- 3.49067 3.49754 3.50692 3.51942 3.52332 Alpha virt. eigenvalues -- 3.52875 3.54562 3.56776 3.57047 3.58214 Alpha virt. eigenvalues -- 3.59461 3.60477 3.61402 3.62377 3.62686 Alpha virt. eigenvalues -- 3.63999 3.65424 3.66574 3.67784 3.69050 Alpha virt. eigenvalues -- 3.70073 3.70747 3.71204 3.73336 3.74399 Alpha virt. eigenvalues -- 3.75362 3.76043 3.76598 3.77650 3.78727 Alpha virt. eigenvalues -- 3.80438 3.81590 3.81911 3.82448 3.83548 Alpha virt. eigenvalues -- 3.85041 3.85369 3.86816 3.88731 3.89084 Alpha virt. eigenvalues -- 3.90430 3.91022 3.92269 3.93681 3.95229 Alpha virt. eigenvalues -- 3.95507 3.95802 3.97795 4.00635 4.01399 Alpha virt. eigenvalues -- 4.02102 4.03285 4.04572 4.06456 4.07703 Alpha virt. eigenvalues -- 4.07805 4.08983 4.09213 4.11229 4.12287 Alpha virt. eigenvalues -- 4.12679 4.13784 4.15433 4.16756 4.18309 Alpha virt. eigenvalues -- 4.20326 4.21084 4.21743 4.23237 4.24126 Alpha virt. eigenvalues -- 4.25035 4.25785 4.28582 4.29809 4.30844 Alpha virt. eigenvalues -- 4.32172 4.34441 4.37194 4.37715 4.38938 Alpha virt. eigenvalues -- 4.40158 4.41091 4.43654 4.44474 4.46320 Alpha virt. eigenvalues -- 4.46831 4.47990 4.49787 4.50424 4.52629 Alpha virt. eigenvalues -- 4.53354 4.54969 4.55626 4.56524 4.58776 Alpha virt. eigenvalues -- 4.59895 4.61229 4.61727 4.63691 4.64957 Alpha virt. eigenvalues -- 4.65593 4.67421 4.67985 4.68323 4.69525 Alpha virt. eigenvalues -- 4.70921 4.71673 4.74293 4.77377 4.78182 Alpha virt. eigenvalues -- 4.80560 4.82057 4.83573 4.84224 4.86936 Alpha virt. eigenvalues -- 4.88026 4.88384 4.89687 4.91024 4.93136 Alpha virt. eigenvalues -- 4.95465 4.96937 4.97581 4.99928 5.02100 Alpha virt. eigenvalues -- 5.04055 5.04173 5.06978 5.07125 5.09286 Alpha virt. eigenvalues -- 5.09998 5.11689 5.12510 5.13568 5.14740 Alpha virt. eigenvalues -- 5.15831 5.17361 5.18886 5.19250 5.20184 Alpha virt. eigenvalues -- 5.23759 5.24335 5.27042 5.28810 5.29535 Alpha virt. eigenvalues -- 5.30722 5.30962 5.33516 5.34389 5.35764 Alpha virt. eigenvalues -- 5.36586 5.37533 5.39764 5.41328 5.42853 Alpha virt. eigenvalues -- 5.43532 5.45985 5.47206 5.50615 5.51938 Alpha virt. eigenvalues -- 5.53134 5.55797 5.58478 5.59702 5.61212 Alpha virt. eigenvalues -- 5.61897 5.66610 5.68270 5.71456 5.77333 Alpha virt. eigenvalues -- 5.80355 5.82088 5.85580 5.86417 5.87510 Alpha virt. eigenvalues -- 5.89638 5.90718 5.92123 5.93357 5.94670 Alpha virt. eigenvalues -- 5.95378 5.99609 6.02790 6.05291 6.09019 Alpha virt. eigenvalues -- 6.10486 6.14369 6.17300 6.19602 6.23239 Alpha virt. eigenvalues -- 6.27475 6.30788 6.36688 6.42732 6.46644 Alpha virt. eigenvalues -- 6.51720 6.53525 6.56465 6.58437 6.60069 Alpha virt. eigenvalues -- 6.62747 6.63462 6.65662 6.67475 6.67630 Alpha virt. eigenvalues -- 6.68895 6.72240 6.77707 6.78277 6.79484 Alpha virt. eigenvalues -- 6.80205 6.86672 6.91570 6.95540 7.04043 Alpha virt. eigenvalues -- 7.04254 7.08771 7.11726 7.15801 7.16081 Alpha virt. eigenvalues -- 7.19326 7.25058 7.30818 7.34396 7.43644 Alpha virt. eigenvalues -- 7.53433 7.63560 7.75784 7.82014 7.94292 Alpha virt. eigenvalues -- 8.22189 8.29357 13.17828 14.50599 16.33264 Alpha virt. eigenvalues -- 17.14224 17.30745 17.51556 17.86348 18.19009 Alpha virt. eigenvalues -- 19.36996 Beta occ. eigenvalues -- -19.36648 -19.30983 -19.25116 -10.35981 -10.35374 Beta occ. eigenvalues -- -10.30838 -10.29233 -10.28101 -10.27782 -1.26542 Beta occ. eigenvalues -- -1.12266 -0.96154 -0.90669 -0.85572 -0.79481 Beta occ. eigenvalues -- -0.78003 -0.71399 -0.66212 -0.60447 -0.59991 Beta occ. eigenvalues -- -0.58151 -0.56149 -0.54051 -0.52872 -0.52254 Beta occ. eigenvalues -- -0.49887 -0.47840 -0.46757 -0.46480 -0.44914 Beta occ. eigenvalues -- -0.44371 -0.43291 -0.42773 -0.40452 -0.36121 Beta occ. eigenvalues -- -0.35340 Beta virt. eigenvalues -- -0.03675 0.02662 0.03395 0.03843 0.04016 Beta virt. eigenvalues -- 0.05229 0.05386 0.05684 0.05914 0.06447 Beta virt. eigenvalues -- 0.07900 0.07972 0.08213 0.08684 0.10108 Beta virt. eigenvalues -- 0.10548 0.10908 0.11461 0.11799 0.11945 Beta virt. eigenvalues -- 0.12183 0.12868 0.13419 0.13782 0.14132 Beta virt. eigenvalues -- 0.14571 0.14600 0.14900 0.15313 0.15728 Beta virt. eigenvalues -- 0.16252 0.17066 0.17346 0.17938 0.18505 Beta virt. eigenvalues -- 0.18810 0.19384 0.19855 0.20509 0.20904 Beta virt. eigenvalues -- 0.21250 0.21733 0.22889 0.23029 0.23615 Beta virt. eigenvalues -- 0.23767 0.24923 0.25097 0.25235 0.25787 Beta virt. eigenvalues -- 0.26321 0.26709 0.27305 0.27757 0.28208 Beta virt. eigenvalues -- 0.28511 0.28983 0.29485 0.30000 0.30183 Beta virt. eigenvalues -- 0.30699 0.30919 0.31526 0.32244 0.32627 Beta virt. eigenvalues -- 0.32972 0.33275 0.34068 0.34424 0.35015 Beta virt. eigenvalues -- 0.35220 0.35247 0.36332 0.36936 0.37256 Beta virt. eigenvalues -- 0.37360 0.37852 0.38134 0.38419 0.38682 Beta virt. eigenvalues -- 0.39434 0.39865 0.40606 0.41085 0.41249 Beta virt. eigenvalues -- 0.41809 0.42163 0.42520 0.42929 0.43727 Beta virt. eigenvalues -- 0.44057 0.44108 0.44999 0.45279 0.45811 Beta virt. eigenvalues -- 0.46275 0.46940 0.47194 0.47851 0.48305 Beta virt. eigenvalues -- 0.48720 0.49208 0.49819 0.50249 0.51014 Beta virt. eigenvalues -- 0.51395 0.51652 0.52189 0.52813 0.52925 Beta virt. eigenvalues -- 0.53575 0.53905 0.54456 0.54749 0.55352 Beta virt. eigenvalues -- 0.55974 0.56834 0.57308 0.57782 0.57819 Beta virt. eigenvalues -- 0.58741 0.58807 0.60336 0.60511 0.61007 Beta virt. eigenvalues -- 0.61592 0.61971 0.62210 0.62486 0.62953 Beta virt. eigenvalues -- 0.64144 0.65233 0.65972 0.66482 0.67470 Beta virt. eigenvalues -- 0.67871 0.68087 0.68829 0.70121 0.70723 Beta virt. eigenvalues -- 0.71709 0.71824 0.72631 0.73344 0.74155 Beta virt. eigenvalues -- 0.74733 0.75848 0.76203 0.76603 0.76991 Beta virt. eigenvalues -- 0.77808 0.78903 0.79362 0.80108 0.80487 Beta virt. eigenvalues -- 0.81202 0.81342 0.81622 0.82852 0.83327 Beta virt. eigenvalues -- 0.83623 0.84280 0.84825 0.85454 0.85820 Beta virt. eigenvalues -- 0.86008 0.86892 0.87614 0.88282 0.88773 Beta virt. eigenvalues -- 0.89604 0.90350 0.90958 0.91237 0.91468 Beta virt. eigenvalues -- 0.91827 0.92223 0.93052 0.93270 0.93906 Beta virt. eigenvalues -- 0.94849 0.95086 0.95522 0.96785 0.97220 Beta virt. eigenvalues -- 0.98263 0.98494 0.99326 0.99614 1.00366 Beta virt. eigenvalues -- 1.00955 1.01237 1.01616 1.02699 1.03243 Beta virt. eigenvalues -- 1.03774 1.04315 1.04486 1.05784 1.06295 Beta virt. eigenvalues -- 1.07158 1.07319 1.07679 1.08427 1.09232 Beta virt. eigenvalues -- 1.09697 1.10007 1.11204 1.11422 1.11855 Beta virt. eigenvalues -- 1.12465 1.13467 1.14192 1.15217 1.16405 Beta virt. eigenvalues -- 1.16936 1.17057 1.17615 1.18064 1.18573 Beta virt. eigenvalues -- 1.19252 1.20268 1.20878 1.21747 1.22253 Beta virt. eigenvalues -- 1.22733 1.23672 1.24461 1.25519 1.25957 Beta virt. eigenvalues -- 1.26337 1.27088 1.27560 1.28755 1.29782 Beta virt. eigenvalues -- 1.30053 1.30838 1.31775 1.32808 1.33651 Beta virt. eigenvalues -- 1.34825 1.35549 1.35929 1.36314 1.37760 Beta virt. eigenvalues -- 1.38180 1.38487 1.39962 1.41014 1.41271 Beta virt. eigenvalues -- 1.41772 1.42253 1.42705 1.43785 1.44468 Beta virt. eigenvalues -- 1.45817 1.46067 1.46823 1.47104 1.47931 Beta virt. eigenvalues -- 1.48980 1.49439 1.50411 1.51036 1.51739 Beta virt. eigenvalues -- 1.52458 1.53389 1.53776 1.54534 1.55464 Beta virt. eigenvalues -- 1.56108 1.57335 1.57860 1.58660 1.59022 Beta virt. eigenvalues -- 1.59902 1.60582 1.60790 1.61782 1.62005 Beta virt. eigenvalues -- 1.62527 1.63235 1.63454 1.64079 1.64538 Beta virt. eigenvalues -- 1.65528 1.66333 1.67004 1.67784 1.68214 Beta virt. eigenvalues -- 1.68639 1.69164 1.70081 1.70402 1.72342 Beta virt. eigenvalues -- 1.72583 1.72850 1.73575 1.75296 1.75768 Beta virt. eigenvalues -- 1.75830 1.76686 1.77436 1.77983 1.78833 Beta virt. eigenvalues -- 1.79933 1.81146 1.81859 1.82340 1.83141 Beta virt. eigenvalues -- 1.83735 1.84037 1.84879 1.86477 1.87100 Beta virt. eigenvalues -- 1.87792 1.89366 1.89973 1.90691 1.91394 Beta virt. eigenvalues -- 1.91456 1.92546 1.94218 1.94458 1.95738 Beta virt. eigenvalues -- 1.96773 1.97766 1.98398 1.99409 1.99466 Beta virt. eigenvalues -- 2.00742 2.01420 2.01556 2.03681 2.04115 Beta virt. eigenvalues -- 2.04987 2.05828 2.06815 2.08178 2.09274 Beta virt. eigenvalues -- 2.09534 2.11783 2.12474 2.13090 2.13865 Beta virt. eigenvalues -- 2.14909 2.15552 2.16355 2.17152 2.17478 Beta virt. eigenvalues -- 2.18850 2.19528 2.20420 2.21656 2.22264 Beta virt. eigenvalues -- 2.22999 2.24202 2.24494 2.25243 2.25800 Beta virt. eigenvalues -- 2.28754 2.29402 2.29815 2.31867 2.32992 Beta virt. eigenvalues -- 2.34415 2.35486 2.35891 2.36789 2.37891 Beta virt. eigenvalues -- 2.39492 2.40931 2.42272 2.44080 2.44588 Beta virt. eigenvalues -- 2.45606 2.46459 2.47231 2.48343 2.49312 Beta virt. eigenvalues -- 2.50712 2.52090 2.54015 2.55483 2.57840 Beta virt. eigenvalues -- 2.59981 2.61851 2.62194 2.64123 2.65767 Beta virt. eigenvalues -- 2.67541 2.72246 2.73054 2.74604 2.75771 Beta virt. eigenvalues -- 2.77429 2.78708 2.80742 2.82072 2.84973 Beta virt. eigenvalues -- 2.86728 2.87372 2.90488 2.93349 2.95413 Beta virt. eigenvalues -- 2.97197 2.97843 2.98685 3.01682 3.02514 Beta virt. eigenvalues -- 3.04673 3.07393 3.09435 3.12319 3.15402 Beta virt. eigenvalues -- 3.18970 3.21786 3.24441 3.25520 3.28605 Beta virt. eigenvalues -- 3.29157 3.30829 3.31887 3.32119 3.32326 Beta virt. eigenvalues -- 3.35295 3.36778 3.37527 3.39141 3.40683 Beta virt. eigenvalues -- 3.41392 3.42382 3.44379 3.46400 3.47481 Beta virt. eigenvalues -- 3.48351 3.49106 3.49780 3.50752 3.51962 Beta virt. eigenvalues -- 3.52370 3.52915 3.54603 3.56799 3.57065 Beta virt. eigenvalues -- 3.58236 3.59493 3.60515 3.61444 3.62462 Beta virt. eigenvalues -- 3.62719 3.64053 3.65530 3.66594 3.67800 Beta virt. eigenvalues -- 3.69081 3.70112 3.70775 3.71236 3.73373 Beta virt. eigenvalues -- 3.74434 3.75449 3.76081 3.76622 3.77683 Beta virt. eigenvalues -- 3.78817 3.80498 3.81637 3.81979 3.82463 Beta virt. eigenvalues -- 3.83591 3.85091 3.85441 3.86857 3.88800 Beta virt. eigenvalues -- 3.89140 3.90449 3.91041 3.92309 3.93708 Beta virt. eigenvalues -- 3.95250 3.95600 3.95904 3.97844 4.00656 Beta virt. eigenvalues -- 4.01694 4.02118 4.03392 4.04647 4.06511 Beta virt. eigenvalues -- 4.07738 4.07860 4.09045 4.09337 4.11284 Beta virt. eigenvalues -- 4.12431 4.12808 4.13851 4.15519 4.16917 Beta virt. eigenvalues -- 4.18348 4.20377 4.21355 4.22062 4.23374 Beta virt. eigenvalues -- 4.24206 4.25112 4.25848 4.28667 4.29970 Beta virt. eigenvalues -- 4.31057 4.32255 4.34713 4.37302 4.37797 Beta virt. eigenvalues -- 4.39832 4.40739 4.41492 4.44069 4.44601 Beta virt. eigenvalues -- 4.46588 4.47690 4.48093 4.49960 4.50555 Beta virt. eigenvalues -- 4.52905 4.53430 4.55352 4.55804 4.56932 Beta virt. eigenvalues -- 4.58857 4.60037 4.61363 4.61861 4.64297 Beta virt. eigenvalues -- 4.65039 4.65917 4.67478 4.68164 4.68592 Beta virt. eigenvalues -- 4.69650 4.70980 4.71739 4.74379 4.77627 Beta virt. eigenvalues -- 4.78441 4.80748 4.82087 4.83630 4.84378 Beta virt. eigenvalues -- 4.87171 4.88139 4.88424 4.89805 4.91109 Beta virt. eigenvalues -- 4.93175 4.95507 4.96971 4.97723 4.99952 Beta virt. eigenvalues -- 5.02168 5.04123 5.04231 5.07008 5.07334 Beta virt. eigenvalues -- 5.09328 5.10057 5.11730 5.12729 5.13652 Beta virt. eigenvalues -- 5.14773 5.15848 5.17391 5.18965 5.19312 Beta virt. eigenvalues -- 5.20261 5.23867 5.24353 5.27138 5.28846 Beta virt. eigenvalues -- 5.29556 5.30760 5.30981 5.33548 5.34406 Beta virt. eigenvalues -- 5.35818 5.36616 5.37565 5.39814 5.41349 Beta virt. eigenvalues -- 5.42879 5.43551 5.46039 5.47246 5.50636 Beta virt. eigenvalues -- 5.52014 5.53224 5.55913 5.58556 5.59747 Beta virt. eigenvalues -- 5.61374 5.61961 5.66775 5.68712 5.71533 Beta virt. eigenvalues -- 5.77575 5.80377 5.82216 5.85873 5.86451 Beta virt. eigenvalues -- 5.88069 5.89658 5.91289 5.93351 5.93829 Beta virt. eigenvalues -- 5.95060 5.95393 5.99642 6.03714 6.05313 Beta virt. eigenvalues -- 6.09106 6.10829 6.14709 6.19501 6.20831 Beta virt. eigenvalues -- 6.26814 6.28600 6.33541 6.37078 6.44653 Beta virt. eigenvalues -- 6.47227 6.53591 6.55305 6.57795 6.59589 Beta virt. eigenvalues -- 6.60408 6.62855 6.64493 6.65806 6.67656 Beta virt. eigenvalues -- 6.68577 6.70123 6.72320 6.78295 6.79874 Beta virt. eigenvalues -- 6.83586 6.85312 6.88309 6.94924 6.98486 Beta virt. eigenvalues -- 7.04105 7.04267 7.13103 7.13726 7.15999 Beta virt. eigenvalues -- 7.17294 7.21872 7.25298 7.32438 7.34423 Beta virt. eigenvalues -- 7.46695 7.53469 7.63564 7.76719 7.83360 Beta virt. eigenvalues -- 7.94295 8.23184 8.29364 13.20668 14.52086 Beta virt. eigenvalues -- 16.33270 17.14228 17.30763 17.51560 17.86353 Beta virt. eigenvalues -- 18.19019 19.37000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.396742 0.455623 -0.010267 0.008351 -0.053985 -0.039850 2 C 0.455623 6.683715 0.349849 0.511543 -0.519154 -0.089111 3 H -0.010267 0.349849 0.356374 -0.001103 -0.048693 0.001716 4 H 0.008351 0.511543 -0.001103 0.402055 -0.106855 0.017483 5 C -0.053985 -0.519154 -0.048693 -0.106855 6.020198 -0.053633 6 C -0.039850 -0.089111 0.001716 0.017483 -0.053633 6.078610 7 H -0.030783 -0.078447 0.004999 -0.004513 -0.163797 0.374069 8 H 0.000535 0.018874 0.004313 0.000858 -0.232132 0.363269 9 C 0.003781 -0.006077 -0.000503 -0.000700 0.149828 -0.016254 10 H 0.002198 0.003958 -0.000408 0.000546 0.006773 -0.020608 11 H 0.001903 0.003178 -0.008151 -0.000320 0.009960 -0.037440 12 C -0.002849 -0.017854 -0.000453 -0.001721 -0.049922 0.012798 13 H 0.000297 -0.002466 -0.000003 -0.000230 0.015911 -0.025296 14 H -0.000272 -0.001061 -0.000258 -0.000200 -0.011627 0.016534 15 C 0.015190 -0.016168 -0.024622 -0.033793 -0.173713 -0.116787 16 H -0.003426 -0.020227 0.006073 -0.005434 -0.027871 -0.011684 17 H 0.002004 0.012591 -0.002710 -0.000825 -0.074318 -0.045462 18 H -0.001397 -0.036343 -0.004210 -0.005704 -0.046031 0.005555 19 O 0.022480 0.037284 0.005449 0.025191 -0.681831 0.130422 20 H -0.007580 -0.045739 0.000380 -0.004932 0.051042 -0.014563 21 O 0.000231 0.001268 0.000013 0.000046 0.012622 0.028461 22 O 0.000100 -0.002029 -0.000168 -0.000131 -0.012276 0.062483 7 8 9 10 11 12 1 H -0.030783 0.000535 0.003781 0.002198 0.001903 -0.002849 2 C -0.078447 0.018874 -0.006077 0.003958 0.003178 -0.017854 3 H 0.004999 0.004313 -0.000503 -0.000408 -0.008151 -0.000453 4 H -0.004513 0.000858 -0.000700 0.000546 -0.000320 -0.001721 5 C -0.163797 -0.232132 0.149828 0.006773 0.009960 -0.049922 6 C 0.374069 0.363269 -0.016254 -0.020608 -0.037440 0.012798 7 H 0.610933 0.079332 -0.073957 -0.016257 0.005230 0.020247 8 H 0.079332 0.577124 -0.062639 -0.014096 0.009643 0.001943 9 C -0.073957 -0.062639 5.861803 0.418124 0.449339 -0.191612 10 H -0.016257 -0.014096 0.418124 0.444693 0.009234 -0.056066 11 H 0.005230 0.009643 0.449339 0.009234 0.432890 -0.050525 12 C 0.020247 0.001943 -0.191612 -0.056066 -0.050525 5.903634 13 H -0.012634 -0.005132 0.004236 0.021888 0.000280 0.332334 14 H 0.007389 0.003270 -0.088424 -0.043478 -0.023570 0.408968 15 C 0.012608 -0.034393 -0.026745 -0.009753 0.000802 0.014987 16 H 0.011234 0.014021 -0.008362 -0.007514 -0.003152 0.008932 17 H 0.000158 -0.021100 0.008387 -0.000737 0.000915 0.002000 18 H -0.001524 -0.007744 -0.000762 0.000404 0.000618 -0.000021 19 O 0.027121 0.054647 -0.015320 0.000632 -0.000732 0.002824 20 H 0.016094 -0.014743 0.000632 0.000137 0.000724 0.002183 21 O -0.005439 -0.028954 0.041574 -0.006109 0.011931 -0.068141 22 O -0.001446 -0.059206 -0.016608 0.008237 -0.007119 -0.025438 13 14 15 16 17 18 1 H 0.000297 -0.000272 0.015190 -0.003426 0.002004 -0.001397 2 C -0.002466 -0.001061 -0.016168 -0.020227 0.012591 -0.036343 3 H -0.000003 -0.000258 -0.024622 0.006073 -0.002710 -0.004210 4 H -0.000230 -0.000200 -0.033793 -0.005434 -0.000825 -0.005704 5 C 0.015911 -0.011627 -0.173713 -0.027871 -0.074318 -0.046031 6 C -0.025296 0.016534 -0.116787 -0.011684 -0.045462 0.005555 7 H -0.012634 0.007389 0.012608 0.011234 0.000158 -0.001524 8 H -0.005132 0.003270 -0.034393 0.014021 -0.021100 -0.007744 9 C 0.004236 -0.088424 -0.026745 -0.008362 0.008387 -0.000762 10 H 0.021888 -0.043478 -0.009753 -0.007514 -0.000737 0.000404 11 H 0.000280 -0.023570 0.000802 -0.003152 0.000915 0.000618 12 C 0.332334 0.408968 0.014987 0.008932 0.002000 -0.000021 13 H 0.466125 -0.084183 0.001666 -0.000137 0.000304 0.000067 14 H -0.084183 0.525248 0.003639 0.001249 -0.000057 0.000067 15 C 0.001666 0.003639 6.509266 0.352859 0.440463 0.465658 16 H -0.000137 0.001249 0.352859 0.396280 0.000643 -0.032745 17 H 0.000304 -0.000057 0.440463 0.000643 0.378183 0.001582 18 H 0.000067 0.000067 0.465658 -0.032745 0.001582 0.426529 19 O -0.001735 0.000497 0.040999 -0.002571 0.011637 0.009963 20 H 0.000310 -0.000105 0.019418 -0.001463 0.006581 0.011745 21 O -0.076847 0.069304 -0.008722 -0.002819 -0.000839 0.000013 22 O -0.000161 0.001141 0.000866 -0.000064 -0.000218 0.000118 19 20 21 22 1 H 0.022480 -0.007580 0.000231 0.000100 2 C 0.037284 -0.045739 0.001268 -0.002029 3 H 0.005449 0.000380 0.000013 -0.000168 4 H 0.025191 -0.004932 0.000046 -0.000131 5 C -0.681831 0.051042 0.012622 -0.012276 6 C 0.130422 -0.014563 0.028461 0.062483 7 H 0.027121 0.016094 -0.005439 -0.001446 8 H 0.054647 -0.014743 -0.028954 -0.059206 9 C -0.015320 0.000632 0.041574 -0.016608 10 H 0.000632 0.000137 -0.006109 0.008237 11 H -0.000732 0.000724 0.011931 -0.007119 12 C 0.002824 0.002183 -0.068141 -0.025438 13 H -0.001735 0.000310 -0.076847 -0.000161 14 H 0.000497 -0.000105 0.069304 0.001141 15 C 0.040999 0.019418 -0.008722 0.000866 16 H -0.002571 -0.001463 -0.002819 -0.000064 17 H 0.011637 0.006581 -0.000839 -0.000218 18 H 0.009963 0.011745 0.000013 0.000118 19 O 9.083438 0.153113 -0.000993 0.000686 20 H 0.153113 0.671258 0.000065 -0.000887 21 O -0.000993 0.000065 8.475430 -0.240511 22 O 0.000686 -0.000887 -0.240511 8.610540 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002350 -0.000898 0.001001 -0.000560 0.002619 -0.001479 2 C -0.000898 0.022307 -0.003264 0.006238 -0.009382 0.001448 3 H 0.001001 -0.003264 0.000036 -0.001239 0.001828 0.000013 4 H -0.000560 0.006238 -0.001239 0.003524 -0.005431 0.000241 5 C 0.002619 -0.009382 0.001828 -0.005431 0.022850 0.001097 6 C -0.001479 0.001448 0.000013 0.000241 0.001097 0.002106 7 H 0.000857 -0.003436 -0.000064 -0.000215 -0.006936 0.002041 8 H 0.000285 -0.002410 -0.000044 -0.000294 -0.000221 -0.010375 9 C -0.000099 -0.003775 0.001239 -0.001533 0.000413 0.001772 10 H -0.000315 -0.000920 0.000301 -0.000214 0.001830 -0.002599 11 H -0.000020 -0.004737 0.000210 -0.000961 0.005685 -0.009611 12 C 0.000268 -0.001616 -0.000084 -0.000138 -0.000927 0.001886 13 H 0.000005 0.000559 -0.000002 0.000044 -0.001682 0.002720 14 H 0.000041 0.000148 0.000118 -0.000008 -0.002692 0.000621 15 C 0.000623 0.000861 -0.000208 0.000544 -0.001797 0.005223 16 H 0.000190 -0.000439 -0.000079 0.000304 -0.001807 0.002995 17 H 0.000112 0.001358 -0.000094 0.000405 -0.000942 0.003462 18 H -0.000153 -0.000298 0.000117 -0.000470 0.000502 -0.002362 19 O -0.000344 -0.000440 -0.000018 0.000053 -0.000501 -0.000051 20 H 0.000027 -0.001345 0.000030 -0.000219 -0.001099 0.000153 21 O -0.000015 -0.000494 -0.000040 -0.000022 0.006152 -0.007661 22 O 0.000021 0.000577 0.000040 0.000017 -0.003470 0.012027 7 8 9 10 11 12 1 H 0.000857 0.000285 -0.000099 -0.000315 -0.000020 0.000268 2 C -0.003436 -0.002410 -0.003775 -0.000920 -0.004737 -0.001616 3 H -0.000064 -0.000044 0.001239 0.000301 0.000210 -0.000084 4 H -0.000215 -0.000294 -0.001533 -0.000214 -0.000961 -0.000138 5 C -0.006936 -0.000221 0.000413 0.001830 0.005685 -0.000927 6 C 0.002041 -0.010375 0.001772 -0.002599 -0.009611 0.001886 7 H 0.006842 0.002369 -0.005297 0.002656 0.001362 0.002231 8 H 0.002369 0.021406 -0.011687 0.004460 0.006703 0.004311 9 C -0.005297 -0.011687 0.041121 -0.008413 -0.015224 -0.004040 10 H 0.002656 0.004460 -0.008413 -0.007975 0.009024 0.002620 11 H 0.001362 0.006703 -0.015224 0.009024 0.029777 -0.002176 12 C 0.002231 0.004311 -0.004040 0.002620 -0.002176 0.002984 13 H -0.001502 -0.003860 0.008897 -0.002177 -0.001306 0.003900 14 H -0.001562 -0.003988 0.008890 0.000188 -0.013378 -0.016479 15 C -0.000937 -0.004718 0.002179 -0.000382 -0.002523 -0.000638 16 H 0.000089 -0.000902 0.000487 0.000218 -0.000406 0.000049 17 H -0.000496 -0.001720 -0.000996 0.000105 -0.000410 -0.000497 18 H 0.000071 0.000426 0.000464 -0.000204 -0.000076 0.000092 19 O 0.000852 -0.000690 0.000255 -0.000030 -0.000353 0.000077 20 H 0.000539 0.001219 0.000520 0.000158 0.000216 0.000168 21 O 0.002273 0.014822 -0.013593 0.004642 0.004915 -0.023065 22 O -0.001002 -0.019367 0.009254 -0.003126 -0.002170 0.015151 13 14 15 16 17 18 1 H 0.000005 0.000041 0.000623 0.000190 0.000112 -0.000153 2 C 0.000559 0.000148 0.000861 -0.000439 0.001358 -0.000298 3 H -0.000002 0.000118 -0.000208 -0.000079 -0.000094 0.000117 4 H 0.000044 -0.000008 0.000544 0.000304 0.000405 -0.000470 5 C -0.001682 -0.002692 -0.001797 -0.001807 -0.000942 0.000502 6 C 0.002720 0.000621 0.005223 0.002995 0.003462 -0.002362 7 H -0.001502 -0.001562 -0.000937 0.000089 -0.000496 0.000071 8 H -0.003860 -0.003988 -0.004718 -0.000902 -0.001720 0.000426 9 C 0.008897 0.008890 0.002179 0.000487 -0.000996 0.000464 10 H -0.002177 0.000188 -0.000382 0.000218 0.000105 -0.000204 11 H -0.001306 -0.013378 -0.002523 -0.000406 -0.000410 -0.000076 12 C 0.003900 -0.016479 -0.000638 0.000049 -0.000497 0.000092 13 H -0.006651 0.004852 0.000241 -0.000023 0.000036 0.000009 14 H 0.004852 0.023368 0.000815 0.000120 -0.000059 0.000055 15 C 0.000241 0.000815 -0.001318 -0.000847 0.000150 0.001787 16 H -0.000023 0.000120 -0.000847 -0.000259 -0.001912 0.001488 17 H 0.000036 -0.000059 0.000150 -0.001912 0.000005 0.001602 18 H 0.000009 0.000055 0.001787 0.001488 0.001602 -0.002760 19 O 0.000124 0.000041 0.000636 0.000398 0.000213 -0.000429 20 H -0.000034 0.000001 -0.000516 -0.000016 -0.000642 0.000160 21 O -0.002566 0.003907 -0.002490 -0.000098 -0.000010 -0.000124 22 O -0.005083 -0.001154 0.002611 0.000255 0.000296 0.000039 19 20 21 22 1 H -0.000344 0.000027 -0.000015 0.000021 2 C -0.000440 -0.001345 -0.000494 0.000577 3 H -0.000018 0.000030 -0.000040 0.000040 4 H 0.000053 -0.000219 -0.000022 0.000017 5 C -0.000501 -0.001099 0.006152 -0.003470 6 C -0.000051 0.000153 -0.007661 0.012027 7 H 0.000852 0.000539 0.002273 -0.001002 8 H -0.000690 0.001219 0.014822 -0.019367 9 C 0.000255 0.000520 -0.013593 0.009254 10 H -0.000030 0.000158 0.004642 -0.003126 11 H -0.000353 0.000216 0.004915 -0.002170 12 C 0.000077 0.000168 -0.023065 0.015151 13 H 0.000124 -0.000034 -0.002566 -0.005083 14 H 0.000041 0.000001 0.003907 -0.001154 15 C 0.000636 -0.000516 -0.002490 0.002611 16 H 0.000398 -0.000016 -0.000098 0.000255 17 H 0.000213 -0.000642 -0.000010 0.000296 18 H -0.000429 0.000160 -0.000124 0.000039 19 O 0.000073 0.000119 -0.000169 0.000152 20 H 0.000119 0.000706 0.000199 -0.000328 21 O -0.000169 0.000199 0.453458 -0.150496 22 O 0.000152 -0.000328 -0.150496 0.851666 Mulliken charges and spin densities: 1 2 1 H 0.240973 -0.000183 2 C -1.243206 0.000043 3 H 0.372381 -0.000204 4 H 0.200386 0.000065 5 C 1.989503 0.006090 6 C -0.620712 0.003668 7 H 0.219381 0.000735 8 H 0.352308 -0.004275 9 C -0.429738 0.010834 10 H 0.258200 -0.000154 11 H 0.194361 0.004540 12 C -0.246247 -0.015923 13 H 0.365409 -0.003498 14 H 0.215931 0.003842 15 C -1.433725 -0.000703 16 H 0.336177 -0.000194 17 H 0.280818 -0.000034 18 H 0.214163 -0.000064 19 O -0.903198 -0.000033 20 H 0.156328 0.000018 21 O -0.201584 0.289523 22 O -0.317909 0.705908 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.429466 -0.000279 5 C 1.989503 0.006090 6 C -0.049024 0.000128 9 C 0.022823 0.015220 12 C 0.335094 -0.015579 15 C -0.602568 -0.000996 19 O -0.746869 -0.000015 21 O -0.201584 0.289523 22 O -0.317909 0.705908 Electronic spatial extent (au): = 1685.4154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2729 Y= 2.5130 Z= 0.6903 Tot= 2.6203 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2871 YY= -53.2113 ZZ= -57.1928 XY= 5.0026 XZ= -4.1939 YZ= -1.6741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3900 YY= 5.6857 ZZ= 1.7043 XY= 5.0026 XZ= -4.1939 YZ= -1.6741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.4063 YYY= -14.1010 ZZZ= -2.4388 XYY= 2.0539 XXY= 23.1914 XXZ= 3.3640 XZZ= 7.5951 YZZ= 0.2873 YYZ= 0.7595 XYZ= 2.9333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1589.1782 YYYY= -329.7556 ZZZZ= -257.7312 XXXY= 26.0347 XXXZ= -27.6166 YYYX= 28.3948 YYYZ= 8.3473 ZZZX= 4.1522 ZZZY= 0.9695 XXYY= -320.7583 XXZZ= -303.7625 YYZZ= -104.3708 XXYZ= -9.1326 YYXZ= 1.5279 ZZXY= -3.0456 N-N= 4.843346494812D+02 E-N=-2.048558064925D+03 KE= 4.590181577119D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00388 0.00138 0.00129 2 C(13) -0.00012 -0.13705 -0.04890 -0.04571 3 H(1) 0.00000 0.01346 0.00480 0.00449 4 H(1) -0.00001 -0.05316 -0.01897 -0.01773 5 C(13) 0.00127 1.42753 0.50938 0.47617 6 C(13) 0.00011 0.11813 0.04215 0.03941 7 H(1) 0.00000 -0.01180 -0.00421 -0.00394 8 H(1) 0.00037 1.67475 0.59759 0.55863 9 C(13) 0.01192 13.40576 4.78351 4.47168 10 H(1) -0.00004 -0.18780 -0.06701 -0.06264 11 H(1) 0.00073 3.27259 1.16774 1.09162 12 C(13) -0.01047 -11.76835 -4.19924 -3.92550 13 H(1) 0.00085 3.81765 1.36223 1.27343 14 H(1) 0.00196 8.76488 3.12753 2.92365 15 C(13) -0.00006 -0.07282 -0.02598 -0.02429 16 H(1) 0.00000 -0.00468 -0.00167 -0.00156 17 H(1) 0.00000 0.00855 0.00305 0.00285 18 H(1) 0.00000 0.00470 0.00168 0.00157 19 O(17) -0.00002 0.01424 0.00508 0.00475 20 H(1) 0.00000 0.01361 0.00486 0.00454 21 O(17) 0.04181 -25.34444 -9.04352 -8.45399 22 O(17) 0.03840 -23.27651 -8.30564 -7.76421 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001038 -0.000477 -0.000561 2 Atom 0.001187 -0.000213 -0.000975 3 Atom 0.001117 -0.000235 -0.000882 4 Atom 0.000938 -0.000387 -0.000551 5 Atom 0.005045 -0.002529 -0.002516 6 Atom 0.008533 -0.003807 -0.004726 7 Atom 0.004008 -0.002681 -0.001327 8 Atom 0.014555 -0.006425 -0.008130 9 Atom 0.023008 -0.008742 -0.014265 10 Atom 0.002551 -0.001126 -0.001425 11 Atom 0.000697 0.002305 -0.003002 12 Atom 0.000086 0.009153 -0.009239 13 Atom -0.007736 0.006915 0.000820 14 Atom -0.007923 0.015122 -0.007198 15 Atom 0.001956 -0.001108 -0.000848 16 Atom 0.001473 -0.000923 -0.000550 17 Atom 0.002085 -0.001373 -0.000712 18 Atom 0.001134 -0.000645 -0.000489 19 Atom 0.002610 -0.001256 -0.001354 20 Atom 0.002283 -0.000985 -0.001298 21 Atom 1.127449 -0.587813 -0.539636 22 Atom 2.146811 -1.145600 -1.001211 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000729 0.000640 -0.000248 2 Atom -0.000829 0.000244 -0.000057 3 Atom -0.001037 0.000074 0.000002 4 Atom -0.000412 0.000098 -0.000023 5 Atom -0.000676 -0.000753 0.000025 6 Atom -0.004307 0.002605 -0.000531 7 Atom -0.002180 0.003999 -0.000885 8 Atom 0.000022 -0.000016 0.000666 9 Atom -0.011976 -0.000768 0.000635 10 Atom -0.005765 -0.004579 0.002923 11 Atom -0.003907 0.000628 -0.001201 12 Atom -0.007965 0.005141 -0.005614 13 Atom -0.005929 0.005302 -0.012346 14 Atom -0.002389 -0.000299 -0.001827 15 Atom -0.000318 -0.001013 0.000110 16 Atom -0.000774 -0.001271 0.000378 17 Atom 0.000323 -0.001619 -0.000129 18 Atom -0.000117 -0.000553 0.000039 19 Atom 0.000546 0.000057 -0.000133 20 Atom 0.000842 0.000286 0.000091 21 Atom 0.623967 -0.738003 -0.289171 22 Atom 1.190331 -1.360462 -0.455955 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.420 -0.150 -0.140 -0.4264 -0.3283 0.8429 1 H(1) Bbb -0.0008 -0.409 -0.146 -0.136 0.1975 0.8755 0.4409 Bcc 0.0016 0.829 0.296 0.277 0.8827 -0.3545 0.3085 Baa -0.0010 -0.135 -0.048 -0.045 -0.1375 -0.0730 0.9878 2 C(13) Bbb -0.0006 -0.079 -0.028 -0.026 0.4051 0.9059 0.1234 Bcc 0.0016 0.214 0.076 0.071 0.9039 -0.4171 0.0950 Baa -0.0009 -0.479 -0.171 -0.160 -0.1857 -0.2938 0.9376 3 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 0.4390 0.8289 0.3467 Bcc 0.0017 0.897 0.320 0.299 0.8791 -0.4760 0.0250 Baa -0.0006 -0.298 -0.106 -0.099 -0.0830 -0.0654 0.9944 4 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 0.2687 0.9594 0.0855 Bcc 0.0011 0.567 0.202 0.189 0.9597 -0.2743 0.0620 Baa -0.0026 -0.353 -0.126 -0.118 0.1306 0.6961 0.7060 5 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 -0.0061 0.7127 -0.7015 Bcc 0.0052 0.695 0.248 0.232 0.9914 -0.0873 -0.0973 Baa -0.0054 -0.731 -0.261 -0.244 -0.3241 -0.6199 0.7146 6 C(13) Bbb -0.0049 -0.658 -0.235 -0.220 0.1020 0.7281 0.6778 Bcc 0.0104 1.389 0.496 0.463 0.9405 -0.2926 0.1728 Baa -0.0036 -1.935 -0.690 -0.645 -0.5067 -0.5368 0.6747 7 H(1) Bbb -0.0031 -1.656 -0.591 -0.552 -0.0801 0.8085 0.5831 Bcc 0.0067 3.590 1.281 1.198 0.8584 -0.2414 0.4526 Baa -0.0084 -4.460 -1.591 -1.488 0.0010 -0.3256 0.9455 8 H(1) Bbb -0.0062 -3.306 -1.180 -1.103 -0.0007 0.9455 0.3256 Bcc 0.0146 7.766 2.771 2.590 1.0000 0.0010 -0.0007 Baa -0.0144 -1.928 -0.688 -0.643 -0.0480 -0.2125 0.9760 9 C(13) Bbb -0.0127 -1.701 -0.607 -0.567 0.3148 0.9241 0.2167 Bcc 0.0270 3.628 1.295 1.210 0.9479 -0.3177 -0.0225 Baa -0.0054 -2.888 -1.030 -0.963 0.6499 0.7301 0.2111 10 H(1) Bbb -0.0041 -2.162 -0.771 -0.721 0.2158 -0.4437 0.8698 Bcc 0.0095 5.050 1.802 1.684 0.7287 -0.5197 -0.4459 Baa -0.0033 -1.758 -0.627 -0.586 0.1554 0.3096 0.9381 11 H(1) Bbb -0.0024 -1.279 -0.457 -0.427 0.7685 0.5588 -0.3118 Bcc 0.0057 3.037 1.084 1.013 -0.6207 0.7693 -0.1511 Baa -0.0118 -1.579 -0.563 -0.527 -0.3196 0.1302 0.9386 12 C(13) Bbb -0.0042 -0.566 -0.202 -0.189 0.8041 0.5612 0.1960 Bcc 0.0160 2.145 0.766 0.716 -0.5012 0.8174 -0.2840 Baa -0.0103 -5.480 -1.955 -1.828 0.9052 0.0069 -0.4250 13 H(1) Bbb -0.0087 -4.629 -1.652 -1.544 0.3152 0.6599 0.6820 Bcc 0.0189 10.109 3.607 3.372 -0.2852 0.7513 -0.5952 Baa -0.0084 -4.476 -1.597 -1.493 0.9009 0.1239 0.4159 14 H(1) Bbb -0.0071 -3.798 -1.355 -1.267 -0.4223 0.0291 0.9060 Bcc 0.0155 8.274 2.952 2.760 -0.1001 0.9919 -0.0785 Baa -0.0012 -0.158 -0.056 -0.053 0.2867 -0.1756 0.9418 15 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.1459 0.9796 0.1382 Bcc 0.0023 0.311 0.111 0.104 0.9468 -0.0978 -0.3065 Baa -0.0012 -0.621 -0.222 -0.207 0.3403 -0.3026 0.8903 16 H(1) Bbb -0.0012 -0.614 -0.219 -0.205 0.3560 0.9178 0.1759 Bcc 0.0023 1.235 0.441 0.412 0.8703 -0.2571 -0.4200 Baa -0.0015 -0.778 -0.278 -0.260 0.4195 -0.2907 0.8599 17 H(1) Bbb -0.0014 -0.745 -0.266 -0.249 0.0501 0.9533 0.2978 Bcc 0.0029 1.523 0.543 0.508 0.9063 0.0818 -0.4145 Baa -0.0007 -0.352 -0.126 -0.117 0.2581 -0.3318 0.9074 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.1547 0.9413 0.3001 Bcc 0.0013 0.700 0.250 0.234 0.9537 -0.0629 -0.2942 Baa -0.0015 0.107 0.038 0.036 -0.0996 0.6696 0.7360 19 O(17) Bbb -0.0012 0.087 0.031 0.029 -0.0942 0.7300 -0.6769 Bcc 0.0027 -0.194 -0.069 -0.065 0.9906 0.1368 0.0096 Baa -0.0013 -0.707 -0.252 -0.236 -0.0395 -0.1653 0.9855 20 H(1) Bbb -0.0012 -0.633 -0.226 -0.211 -0.2449 0.9577 0.1508 Bcc 0.0025 1.339 0.478 0.447 0.9687 0.2354 0.0783 Baa -0.8581 62.092 22.156 20.712 0.1018 0.6076 0.7877 21 O(17) Bbb -0.7623 55.158 19.682 18.399 -0.4428 0.7367 -0.5111 Bcc 1.6204 -117.250 -41.838 -39.110 0.8908 0.2968 -0.3441 Baa -1.5380 111.288 39.710 37.122 -0.1312 0.8945 0.4273 22 O(17) Bbb -1.5033 108.779 38.815 36.285 0.4237 -0.3391 0.8400 Bcc 3.0413 -220.067 -78.525 -73.406 0.8963 0.2912 -0.3345 --------------------------------------------------------------------------------- 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 0.000041890 -0.000575084 0.003113548 2 6 0.001139094 -0.001284912 0.000715945 3 1 -0.000498707 -0.002649499 -0.001011098 4 1 0.003127255 -0.000028018 -0.000134924 5 6 -0.001504958 -0.003524223 -0.002048900 6 6 -0.000360519 0.000945104 0.000584509 7 1 -0.000193335 0.000284693 0.003040807 8 1 -0.001291432 0.002522039 -0.000558978 9 6 0.000031367 -0.000202802 -0.000795667 10 1 0.000070312 -0.000629960 -0.003142888 11 1 0.000719830 -0.003094473 0.000942744 12 6 0.000875347 -0.005692587 0.003039860 13 1 -0.000913087 0.000420745 0.002764045 14 1 -0.002039217 -0.002502561 -0.001131183 15 6 0.000611804 0.000281851 -0.001522134 16 1 -0.000894752 -0.002034985 -0.002167661 17 1 -0.001147506 0.002484384 -0.001713291 18 1 0.002945302 0.000444501 -0.001090301 19 8 0.007126894 -0.000465164 0.006267317 20 1 -0.003220453 0.007915738 -0.001889976 21 8 -0.002698027 -0.010432102 -0.013937325 22 8 -0.001927103 0.017817316 0.010675550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017817316 RMS 0.004081582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020807060 RMS 0.003146913 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 0.00281 0.00302 0.00358 0.00418 Eigenvalues --- 0.00854 0.01117 0.03128 0.03425 0.03961 Eigenvalues --- 0.04687 0.04778 0.04937 0.05390 0.05420 Eigenvalues --- 0.05498 0.05591 0.05702 0.06044 0.06757 Eigenvalues --- 0.08535 0.08899 0.11681 0.12331 0.12611 Eigenvalues --- 0.13782 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16255 0.16680 Eigenvalues --- 0.21930 0.21982 0.22076 0.25000 0.27890 Eigenvalues --- 0.28819 0.28962 0.29346 0.29769 0.33894 Eigenvalues --- 0.33933 0.34016 0.34016 0.34077 0.34235 Eigenvalues --- 0.34277 0.34343 0.34343 0.34346 0.34362 Eigenvalues --- 0.34488 0.36551 0.39112 0.53908 0.60740 RFO step: Lambda=-2.78124187D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03127041 RMS(Int)= 0.00010218 Iteration 2 RMS(Cart)= 0.00013336 RMS(Int)= 0.00001357 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06865 -0.00311 0.00000 -0.00901 -0.00901 2.05963 R2 2.06756 -0.00283 0.00000 -0.00816 -0.00816 2.05939 R3 2.06724 -0.00309 0.00000 -0.00892 -0.00892 2.05831 R4 2.89286 -0.00641 0.00000 -0.02165 -0.02165 2.87121 R5 2.92379 -0.00786 0.00000 -0.02789 -0.02789 2.89590 R6 2.90381 -0.00673 0.00000 -0.02313 -0.02313 2.88068 R7 2.72778 -0.00948 0.00000 -0.02406 -0.02406 2.70372 R8 2.07304 -0.00305 0.00000 -0.00889 -0.00889 2.06415 R9 2.07509 -0.00286 0.00000 -0.00838 -0.00838 2.06671 R10 2.90082 -0.00704 0.00000 -0.02408 -0.02408 2.87673 R11 2.07200 -0.00317 0.00000 -0.00922 -0.00922 2.06277 R12 2.07444 -0.00327 0.00000 -0.00957 -0.00957 2.06487 R13 2.88426 -0.00682 0.00000 -0.02269 -0.02269 2.86157 R14 2.06514 -0.00290 0.00000 -0.00834 -0.00834 2.05680 R15 2.06755 -0.00339 0.00000 -0.00980 -0.00980 2.05775 R16 2.76529 -0.00922 0.00000 -0.02504 -0.02504 2.74024 R17 2.06936 -0.00302 0.00000 -0.00875 -0.00875 2.06060 R18 2.07302 -0.00315 0.00000 -0.00918 -0.00918 2.06384 R19 2.06750 -0.00313 0.00000 -0.00903 -0.00903 2.05847 R20 1.82815 -0.00869 0.00000 -0.01604 -0.01604 1.81211 R21 2.50359 -0.02081 0.00000 -0.03410 -0.03410 2.46949 A1 1.89948 0.00048 0.00000 0.00192 0.00190 1.90138 A2 1.88627 0.00061 0.00000 0.00521 0.00521 1.89148 A3 1.92813 -0.00049 0.00000 -0.00286 -0.00286 1.92526 A4 1.88866 0.00048 0.00000 0.00258 0.00258 1.89124 A5 1.94524 -0.00064 0.00000 -0.00467 -0.00468 1.94057 A6 1.91466 -0.00038 0.00000 -0.00175 -0.00175 1.91291 A7 1.95875 -0.00038 0.00000 -0.00575 -0.00580 1.95295 A8 1.93717 0.00005 0.00000 -0.00255 -0.00262 1.93455 A9 1.82091 0.00044 0.00000 0.00831 0.00833 1.82923 A10 1.95663 -0.00029 0.00000 -0.00633 -0.00637 1.95025 A11 1.87994 0.00019 0.00000 0.00389 0.00391 1.88386 A12 1.90381 0.00007 0.00000 0.00409 0.00410 1.90791 A13 1.87360 0.00106 0.00000 0.00458 0.00457 1.87817 A14 1.88508 0.00081 0.00000 0.00156 0.00154 1.88662 A15 2.03048 -0.00313 0.00000 -0.01598 -0.01600 2.01448 A16 1.85609 -0.00029 0.00000 0.00560 0.00558 1.86167 A17 1.90861 0.00079 0.00000 0.00288 0.00287 1.91148 A18 1.90222 0.00096 0.00000 0.00314 0.00311 1.90534 A19 1.94035 0.00032 0.00000 -0.00189 -0.00190 1.93845 A20 1.92512 0.00027 0.00000 0.00027 0.00029 1.92541 A21 1.98548 -0.00205 0.00000 -0.01059 -0.01060 1.97488 A22 1.86018 -0.00013 0.00000 0.00446 0.00444 1.86463 A23 1.88955 0.00076 0.00000 0.00241 0.00237 1.89192 A24 1.85713 0.00096 0.00000 0.00664 0.00663 1.86375 A25 1.97161 -0.00037 0.00000 -0.00508 -0.00509 1.96653 A26 1.94267 0.00007 0.00000 0.00079 0.00080 1.94347 A27 1.93689 -0.00104 0.00000 -0.00484 -0.00485 1.93205 A28 1.92521 0.00015 0.00000 0.00206 0.00205 1.92726 A29 1.86691 0.00059 0.00000 0.00150 0.00148 1.86839 A30 1.81260 0.00071 0.00000 0.00651 0.00651 1.81911 A31 1.95435 -0.00078 0.00000 -0.00522 -0.00523 1.94912 A32 1.93513 -0.00071 0.00000 -0.00421 -0.00422 1.93091 A33 1.91516 -0.00041 0.00000 -0.00227 -0.00228 1.91288 A34 1.88073 0.00074 0.00000 0.00408 0.00407 1.88479 A35 1.88766 0.00058 0.00000 0.00322 0.00321 1.89087 A36 1.88891 0.00067 0.00000 0.00502 0.00502 1.89393 A37 1.89973 -0.00189 0.00000 -0.01163 -0.01163 1.88810 A38 1.96245 -0.00365 0.00000 -0.01445 -0.01445 1.94799 D1 0.94076 0.00018 0.00000 0.00419 0.00418 0.94495 D2 -3.13778 -0.00046 0.00000 -0.01072 -0.01071 3.13469 D3 -1.08967 -0.00011 0.00000 -0.00246 -0.00245 -1.09212 D4 -1.17330 0.00034 0.00000 0.00686 0.00685 -1.16645 D5 1.03134 -0.00031 0.00000 -0.00805 -0.00805 1.02329 D6 3.07945 0.00005 0.00000 0.00021 0.00022 3.07966 D7 3.01847 0.00040 0.00000 0.00776 0.00775 3.02622 D8 -1.06007 -0.00025 0.00000 -0.00715 -0.00715 -1.06722 D9 0.98804 0.00011 0.00000 0.00111 0.00112 0.98915 D10 -1.06829 -0.00002 0.00000 -0.00577 -0.00575 -1.07404 D11 -3.06329 -0.00061 0.00000 -0.01531 -0.01530 -3.07859 D12 1.07544 -0.00032 0.00000 -0.00942 -0.00941 1.06603 D13 3.02082 0.00045 0.00000 0.00726 0.00725 3.02807 D14 1.02582 -0.00014 0.00000 -0.00229 -0.00230 1.02353 D15 -1.11863 0.00016 0.00000 0.00361 0.00359 -1.11504 D16 0.92629 0.00041 0.00000 0.00348 0.00348 0.92977 D17 -1.06871 -0.00018 0.00000 -0.00607 -0.00606 -1.07477 D18 3.07002 0.00012 0.00000 -0.00017 -0.00018 3.06985 D19 -1.05829 0.00044 0.00000 0.01065 0.01064 -1.04765 D20 3.12370 0.00051 0.00000 0.01190 0.01189 3.13559 D21 1.03806 0.00039 0.00000 0.00978 0.00978 1.04783 D22 1.14753 -0.00026 0.00000 -0.00393 -0.00392 1.14361 D23 -0.95367 -0.00019 0.00000 -0.00267 -0.00267 -0.95634 D24 -3.03931 -0.00031 0.00000 -0.00480 -0.00479 -3.04410 D25 -3.05509 -0.00016 0.00000 -0.00033 -0.00033 -3.05542 D26 1.12689 -0.00009 0.00000 0.00092 0.00092 1.12781 D27 -0.95875 -0.00021 0.00000 -0.00120 -0.00120 -0.95995 D28 3.12278 -0.00016 0.00000 -0.00169 -0.00168 3.12109 D29 1.03820 -0.00003 0.00000 -0.00115 -0.00116 1.03705 D30 -1.08942 0.00017 0.00000 0.00175 0.00176 -1.08766 D31 0.98538 0.00008 0.00000 0.00068 0.00067 0.98605 D32 -1.07424 -0.00013 0.00000 -0.00385 -0.00384 -1.07808 D33 3.12390 -0.00018 0.00000 -0.00543 -0.00542 3.11848 D34 3.11075 -0.00013 0.00000 -0.00244 -0.00245 3.10830 D35 1.05112 -0.00034 0.00000 -0.00697 -0.00696 1.04416 D36 -1.03392 -0.00039 0.00000 -0.00855 -0.00854 -1.04246 D37 -1.15010 0.00049 0.00000 0.00760 0.00760 -1.14251 D38 3.07346 0.00028 0.00000 0.00307 0.00308 3.07654 D39 0.98841 0.00023 0.00000 0.00150 0.00150 0.98992 D40 0.88227 0.00002 0.00000 0.00423 0.00424 0.88651 D41 3.05938 -0.00002 0.00000 0.00369 0.00368 3.06306 D42 -1.21429 0.00026 0.00000 0.00924 0.00923 -1.20506 D43 3.04849 -0.00042 0.00000 -0.00377 -0.00377 3.04472 D44 -1.05759 -0.00045 0.00000 -0.00431 -0.00432 -1.06191 D45 0.95193 -0.00017 0.00000 0.00124 0.00122 0.95315 D46 -1.24099 0.00026 0.00000 0.00580 0.00582 -1.23517 D47 0.93612 0.00023 0.00000 0.00525 0.00527 0.94138 D48 2.94563 0.00051 0.00000 0.01081 0.01081 2.95645 D49 1.67264 -0.00041 0.00000 -0.01993 -0.01993 1.65272 D50 -0.48512 0.00030 0.00000 -0.01163 -0.01162 -0.49675 D51 -2.52150 -0.00045 0.00000 -0.01763 -0.01764 -2.53915 Item Value Threshold Converged? Maximum Force 0.020807 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.150529 0.001800 NO RMS Displacement 0.031225 0.001200 NO Predicted change in Energy=-1.404875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.179772 1.199887 -1.623826 2 6 0 -2.339996 1.096224 -0.550753 3 1 0 -1.986061 1.997950 -0.051503 4 1 0 -3.410121 1.002044 -0.370906 5 6 0 -1.624634 -0.137876 -0.027522 6 6 0 -0.137455 -0.136153 -0.397231 7 1 0 -0.067888 -0.142932 -1.487292 8 1 0 0.300187 -1.076048 -0.049160 9 6 0 0.672326 1.027713 0.156910 10 1 0 0.592883 1.078376 1.244409 11 1 0 0.291107 1.974721 -0.232708 12 6 0 2.139349 0.961674 -0.212587 13 1 0 2.297081 0.811995 -1.279057 14 1 0 2.674765 1.845682 0.130338 15 6 0 -1.832785 -0.289241 1.474987 16 1 0 -1.449327 0.571665 2.023462 17 1 0 -1.322327 -1.180461 1.846370 18 1 0 -2.896564 -0.385640 1.688630 19 8 0 -2.245624 -1.234921 -0.704203 20 1 0 -1.814861 -2.043546 -0.421159 21 8 0 2.791333 -0.137803 0.472089 22 8 0 2.827677 -1.213013 -0.269751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089911 0.000000 3 H 1.773874 1.089784 0.000000 4 H 1.767119 1.089212 1.766860 0.000000 5 C 2.155453 1.519380 2.166324 2.145995 0.000000 6 C 2.731410 2.528538 2.844515 3.465044 1.532445 7 H 2.506364 2.752287 3.213137 3.705106 2.134107 8 H 3.716134 3.455565 3.830979 4.264783 2.141395 9 C 3.366769 3.095087 2.837572 4.116506 2.582371 10 H 3.991134 3.438706 3.029184 4.317303 2.830982 11 H 2.939528 2.792062 2.284484 3.829398 2.859236 12 C 4.550071 4.494106 4.256620 5.551874 3.925662 13 H 4.506832 4.702520 4.610713 5.782128 4.224741 14 H 5.201987 5.115994 4.666856 6.163506 4.737537 15 C 3.455510 2.506072 2.754071 2.750041 1.524392 16 H 3.772390 2.773993 2.574462 3.124570 2.177319 17 H 4.294593 3.459066 3.760952 3.746802 2.165604 18 H 3.741665 2.742357 3.088459 2.535960 2.150435 19 O 2.603523 2.338095 3.308299 2.543846 1.430745 20 H 3.478423 3.186019 4.061976 3.438459 1.955176 21 O 5.558252 5.375832 5.259190 6.361441 4.444140 22 O 5.721028 5.667132 5.790508 6.620184 4.586684 6 7 8 9 10 6 C 0.000000 7 H 1.092300 0.000000 8 H 1.093657 1.753399 0.000000 9 C 1.522302 2.149821 2.146337 0.000000 10 H 2.168745 3.064376 2.529927 1.091572 0.000000 11 H 2.160213 2.487431 3.056298 1.092682 1.753960 12 C 2.534394 2.777935 2.749824 1.514280 2.127912 13 H 2.757457 2.558969 3.010803 2.179074 3.056653 14 H 3.480601 3.754126 3.769263 2.163224 2.482769 15 C 2.530371 3.451284 2.737090 3.122063 2.794174 16 H 2.842846 3.839846 3.173566 2.862413 2.243725 17 H 2.743765 3.709904 2.497296 3.421834 3.022041 18 H 3.467815 4.259906 3.703485 4.132882 3.810107 19 O 2.397060 2.558945 2.633529 3.791498 4.147957 20 H 2.540159 2.793007 2.355391 3.994108 4.279923 21 O 3.055082 3.466173 2.712529 2.438843 2.628451 22 O 3.157196 3.318400 2.540792 3.138221 3.540826 11 12 13 14 15 11 H 0.000000 12 C 2.107763 0.000000 13 H 2.543758 1.088412 0.000000 14 H 2.414597 1.088916 1.788170 0.000000 15 C 3.542974 4.493389 5.084611 5.165654 0.000000 16 H 3.176158 4.246247 4.999996 4.713297 1.090425 17 H 4.108638 4.561934 5.180568 5.298967 1.092138 18 H 4.407277 5.548901 6.100446 6.200546 1.089294 19 O 4.118144 4.928965 5.015624 5.864878 2.411144 20 H 4.540604 4.970978 5.079189 5.965483 2.583269 21 O 3.348227 1.450075 2.052539 2.016084 4.734048 22 O 4.073967 2.281738 2.323981 3.088538 5.061361 16 17 18 19 20 16 H 0.000000 17 H 1.765627 0.000000 18 H 1.767213 1.770550 0.000000 19 O 3.367195 2.713092 2.621194 0.000000 20 H 3.598489 2.475721 2.893087 0.958930 0.000000 21 O 4.570920 4.460716 5.821819 5.287558 5.064264 22 O 5.170752 4.658494 6.106287 5.091916 4.718672 21 22 21 O 0.000000 22 O 1.306799 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 -2.170660 1.199723 -1.622756 2 6 0 -2.328503 1.099531 -0.549000 3 1 0 -1.970912 2.001712 -0.053189 4 1 0 -3.398428 1.008743 -0.366244 5 6 0 -1.615164 -0.135003 -0.024036 6 6 0 -0.128906 -0.138332 -0.397420 7 1 0 -0.062058 -0.148385 -1.487626 8 1 0 0.307072 -1.078411 -0.047764 9 6 0 0.685368 1.024915 0.151414 10 1 0 0.608755 1.078872 1.238956 11 1 0 0.305730 1.971838 -0.239949 12 6 0 2.151288 0.953881 -0.221517 13 1 0 2.305975 0.800757 -1.287944 14 1 0 2.689924 1.837411 0.117574 15 6 0 -1.819999 -0.281551 1.479406 16 1 0 -1.432872 0.579870 2.024486 17 1 0 -1.311017 -1.173087 1.852056 18 1 0 -2.883500 -0.374479 1.695948 19 8 0 -2.240772 -1.232284 -0.696065 20 1 0 -1.811482 -2.041261 -0.411791 21 8 0 2.802012 -0.145405 0.464666 22 8 0 2.833631 -1.222805 -0.274206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8950747 0.7846254 0.7312077 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 489.8092967156 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 = 489.7943586538 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001451 -0.000825 0.001476 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044856621 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000094133 0.000210416 -0.000067433 2 6 -0.000349442 0.000670800 0.000015966 3 1 -0.000414449 -0.000010881 -0.000162167 4 1 -0.000065910 0.000237561 -0.000093998 5 6 -0.001225018 -0.001555554 -0.001763533 6 6 -0.000170305 0.000225615 0.000216334 7 1 0.000261708 -0.000159472 -0.000001757 8 1 -0.000038688 -0.000013350 -0.000273436 9 6 0.000494200 0.000663946 -0.000494268 10 1 0.000073635 0.000140814 -0.000114194 11 1 0.000024807 -0.000268504 0.000118687 12 6 0.001780694 -0.000456295 0.002616924 13 1 0.000055217 0.000355638 -0.000087339 14 1 -0.000031692 0.000490680 -0.000317605 15 6 -0.000216762 0.000074753 0.000905955 16 1 -0.000370920 -0.000280251 0.000159948 17 1 -0.000040116 -0.000010592 0.000215629 18 1 0.000031350 -0.000017052 0.000233547 19 8 0.000839643 0.000413420 0.001311793 20 1 -0.000492871 -0.000281087 -0.000524187 21 8 -0.000911334 -0.002241859 -0.005132912 22 8 0.000860384 0.001811255 0.003238047 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132912 RMS 0.001037980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004673383 RMS 0.000766743 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= -1.29D-03 DEPred=-1.40D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0644D-01 Trust test= 9.17D-01 RLast= 1.02D-01 DXMaxT set to 3.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00281 0.00302 0.00358 0.00418 Eigenvalues --- 0.00856 0.01117 0.03218 0.03493 0.04083 Eigenvalues --- 0.04739 0.04818 0.04997 0.05423 0.05442 Eigenvalues --- 0.05544 0.05624 0.05722 0.06018 0.06679 Eigenvalues --- 0.08426 0.08736 0.11629 0.12250 0.12495 Eigenvalues --- 0.13761 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16179 0.16227 0.16613 Eigenvalues --- 0.21938 0.22053 0.22383 0.24744 0.28175 Eigenvalues --- 0.28882 0.29194 0.29606 0.32194 0.33905 Eigenvalues --- 0.33924 0.34016 0.34053 0.34136 0.34210 Eigenvalues --- 0.34293 0.34320 0.34345 0.34358 0.34470 Eigenvalues --- 0.35576 0.36892 0.38797 0.53130 0.56574 RFO step: Lambda=-2.09697639D-04 EMin= 2.29967573D-03 Quartic linear search produced a step of -0.08075. Iteration 1 RMS(Cart)= 0.01354743 RMS(Int)= 0.00007713 Iteration 2 RMS(Cart)= 0.00008473 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00007 0.00073 -0.00125 -0.00052 2.05911 R2 2.05939 -0.00022 0.00066 -0.00189 -0.00123 2.05816 R3 2.05831 0.00003 0.00072 -0.00136 -0.00064 2.05768 R4 2.87121 0.00144 0.00175 0.00102 0.00277 2.87398 R5 2.89590 0.00238 0.00225 0.00335 0.00560 2.90150 R6 2.88068 0.00160 0.00187 0.00136 0.00323 2.88391 R7 2.70372 -0.00062 0.00194 -0.00532 -0.00337 2.70034 R8 2.06415 0.00002 0.00072 -0.00137 -0.00066 2.06349 R9 2.06671 -0.00009 0.00068 -0.00159 -0.00092 2.06580 R10 2.87673 0.00157 0.00194 0.00108 0.00303 2.87976 R11 2.06277 -0.00011 0.00074 -0.00178 -0.00104 2.06173 R12 2.06487 -0.00028 0.00077 -0.00230 -0.00153 2.06334 R13 2.86157 0.00162 0.00183 0.00135 0.00318 2.86476 R14 2.05680 0.00004 0.00067 -0.00122 -0.00055 2.05625 R15 2.05775 0.00028 0.00079 -0.00082 -0.00002 2.05773 R16 2.74024 -0.00059 0.00202 -0.00550 -0.00348 2.73677 R17 2.06060 -0.00027 0.00071 -0.00213 -0.00143 2.05918 R18 2.06384 0.00006 0.00074 -0.00130 -0.00056 2.06328 R19 2.05847 0.00002 0.00073 -0.00140 -0.00068 2.05779 R20 1.81211 -0.00014 0.00130 -0.00279 -0.00149 1.81062 R21 2.46949 -0.00330 0.00275 -0.01042 -0.00766 2.46183 A1 1.90138 -0.00026 -0.00015 -0.00071 -0.00086 1.90052 A2 1.89148 -0.00023 -0.00042 -0.00054 -0.00097 1.89052 A3 1.92526 0.00021 0.00023 0.00097 0.00120 1.92646 A4 1.89124 -0.00036 -0.00021 -0.00209 -0.00230 1.88894 A5 1.94057 0.00039 0.00038 0.00148 0.00186 1.94242 A6 1.91291 0.00023 0.00014 0.00078 0.00092 1.91383 A7 1.95295 0.00018 0.00047 0.00167 0.00215 1.95510 A8 1.93455 -0.00026 0.00021 -0.00177 -0.00156 1.93299 A9 1.82923 0.00004 -0.00067 0.00043 -0.00025 1.82899 A10 1.95025 0.00027 0.00051 0.00141 0.00192 1.95218 A11 1.88386 -0.00006 -0.00032 0.00052 0.00021 1.88406 A12 1.90791 -0.00018 -0.00033 -0.00239 -0.00272 1.90519 A13 1.87817 -0.00047 -0.00037 -0.00026 -0.00063 1.87754 A14 1.88662 -0.00064 -0.00012 -0.00137 -0.00150 1.88511 A15 2.01448 0.00200 0.00129 0.00705 0.00834 2.02282 A16 1.86167 0.00015 -0.00045 -0.00309 -0.00354 1.85813 A17 1.91148 -0.00070 -0.00023 -0.00273 -0.00296 1.90852 A18 1.90534 -0.00047 -0.00025 -0.00035 -0.00060 1.90473 A19 1.93845 -0.00030 0.00015 -0.00017 -0.00002 1.93843 A20 1.92541 -0.00052 -0.00002 -0.00294 -0.00296 1.92245 A21 1.97488 0.00154 0.00086 0.00549 0.00634 1.98123 A22 1.86463 0.00020 -0.00036 -0.00105 -0.00141 1.86322 A23 1.89192 -0.00056 -0.00019 -0.00098 -0.00117 1.89074 A24 1.86375 -0.00043 -0.00054 -0.00070 -0.00123 1.86252 A25 1.96653 -0.00023 0.00041 -0.00223 -0.00183 1.96470 A26 1.94347 -0.00043 -0.00006 -0.00288 -0.00296 1.94051 A27 1.93205 0.00123 0.00039 0.00577 0.00616 1.93820 A28 1.92726 -0.00007 -0.00017 -0.00401 -0.00419 1.92307 A29 1.86839 -0.00032 -0.00012 0.00112 0.00100 1.86939 A30 1.81911 -0.00015 -0.00053 0.00285 0.00233 1.82144 A31 1.94912 0.00043 0.00042 0.00175 0.00217 1.95129 A32 1.93091 0.00019 0.00034 0.00060 0.00094 1.93184 A33 1.91288 0.00018 0.00018 0.00029 0.00048 1.91336 A34 1.88479 -0.00025 -0.00033 -0.00009 -0.00042 1.88437 A35 1.89087 -0.00036 -0.00026 -0.00195 -0.00221 1.88867 A36 1.89393 -0.00022 -0.00040 -0.00072 -0.00113 1.89280 A37 1.88810 0.00138 0.00094 0.00597 0.00691 1.89501 A38 1.94799 0.00467 0.00117 0.01483 0.01600 1.96399 D1 0.94495 -0.00010 -0.00034 -0.01035 -0.01069 0.93426 D2 3.13469 0.00019 0.00087 -0.00860 -0.00773 3.12696 D3 -1.09212 -0.00013 0.00020 -0.01206 -0.01186 -1.10398 D4 -1.16645 -0.00017 -0.00055 -0.01109 -0.01165 -1.17810 D5 1.02329 0.00012 0.00065 -0.00934 -0.00869 1.01460 D6 3.07966 -0.00020 -0.00002 -0.01280 -0.01282 3.06684 D7 3.02622 -0.00011 -0.00063 -0.00994 -0.01056 3.01566 D8 -1.06722 0.00018 0.00058 -0.00818 -0.00761 -1.07483 D9 0.98915 -0.00014 -0.00009 -0.01165 -0.01174 0.97741 D10 -1.07404 -0.00021 0.00046 -0.01001 -0.00955 -1.08359 D11 -3.07859 0.00017 0.00124 -0.00559 -0.00436 -3.08294 D12 1.06603 -0.00011 0.00076 -0.00895 -0.00819 1.05784 D13 3.02807 -0.00021 -0.00059 -0.01003 -0.01062 3.01745 D14 1.02353 0.00017 0.00019 -0.00561 -0.00543 1.01810 D15 -1.11504 -0.00011 -0.00029 -0.00897 -0.00926 -1.12430 D16 0.92977 -0.00010 -0.00028 -0.00827 -0.00856 0.92122 D17 -1.07477 0.00027 0.00049 -0.00385 -0.00336 -1.07814 D18 3.06985 -0.00001 0.00001 -0.00721 -0.00720 3.06265 D19 -1.04765 -0.00005 -0.00086 0.01315 0.01230 -1.03535 D20 3.13559 -0.00015 -0.00096 0.01170 0.01074 -3.13686 D21 1.04783 -0.00011 -0.00079 0.01203 0.01124 1.05907 D22 1.14361 0.00018 0.00032 0.01506 0.01538 1.15899 D23 -0.95634 0.00008 0.00022 0.01360 0.01382 -0.94252 D24 -3.04410 0.00013 0.00039 0.01394 0.01432 -3.02978 D25 -3.05542 0.00015 0.00003 0.01503 0.01505 -3.04037 D26 1.12781 0.00005 -0.00007 0.01357 0.01349 1.14131 D27 -0.95995 0.00009 0.00010 0.01391 0.01400 -0.94595 D28 3.12109 0.00016 0.00014 -0.00029 -0.00016 3.12093 D29 1.03705 -0.00003 0.00009 -0.00271 -0.00262 1.03443 D30 -1.08766 -0.00021 -0.00014 -0.00331 -0.00346 -1.09112 D31 0.98605 -0.00015 -0.00005 0.00128 0.00123 0.98728 D32 -1.07808 0.00013 0.00031 0.00455 0.00486 -1.07322 D33 3.11848 0.00001 0.00044 0.00384 0.00429 3.12277 D34 3.10830 0.00011 0.00020 0.00381 0.00400 3.11230 D35 1.04416 0.00039 0.00056 0.00709 0.00764 1.05180 D36 -1.04246 0.00027 0.00069 0.00638 0.00707 -1.03540 D37 -1.14251 -0.00036 -0.00061 -0.00164 -0.00225 -1.14476 D38 3.07654 -0.00008 -0.00025 0.00164 0.00139 3.07793 D39 0.98992 -0.00020 -0.00012 0.00093 0.00081 0.99073 D40 0.88651 0.00019 -0.00034 0.00080 0.00045 0.88696 D41 3.06306 -0.00041 -0.00030 -0.00847 -0.00876 3.05430 D42 -1.20506 -0.00010 -0.00075 -0.00316 -0.00390 -1.20896 D43 3.04472 0.00045 0.00030 0.00361 0.00391 3.04863 D44 -1.06191 -0.00015 0.00035 -0.00565 -0.00530 -1.06721 D45 0.95315 0.00016 -0.00010 -0.00034 -0.00044 0.95271 D46 -1.23517 0.00019 -0.00047 0.00157 0.00109 -1.23408 D47 0.94138 -0.00041 -0.00043 -0.00770 -0.00812 0.93326 D48 2.95645 -0.00010 -0.00087 -0.00239 -0.00326 2.95318 D49 1.65272 0.00013 0.00161 0.00035 0.00195 1.65467 D50 -0.49675 -0.00013 0.00094 -0.00118 -0.00024 -0.49699 D51 -2.53915 0.00016 0.00142 0.00153 0.00296 -2.53618 Item Value Threshold Converged? Maximum Force 0.004673 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.061861 0.001800 NO RMS Displacement 0.013534 0.001200 NO Predicted change in Energy=-1.159418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.175312 1.215008 -1.616213 2 6 0 -2.345042 1.100466 -0.545993 3 1 0 -2.001626 1.999603 -0.036261 4 1 0 -3.416350 1.001827 -0.378007 5 6 0 -1.629634 -0.136673 -0.025754 6 6 0 -0.138726 -0.136493 -0.392732 7 1 0 -0.067341 -0.149940 -1.482265 8 1 0 0.295737 -1.076376 -0.042177 9 6 0 0.680872 1.026731 0.152663 10 1 0 0.605108 1.084223 1.239532 11 1 0 0.300073 1.971782 -0.239835 12 6 0 2.148766 0.959664 -0.220081 13 1 0 2.302303 0.807211 -1.286475 14 1 0 2.680257 1.849943 0.112530 15 6 0 -1.844717 -0.293902 1.476911 16 1 0 -1.476484 0.569157 2.030909 17 1 0 -1.326747 -1.179660 1.850083 18 1 0 -2.908019 -0.403345 1.684743 19 8 0 -2.250263 -1.229841 -0.705260 20 1 0 -1.824318 -2.042402 -0.428954 21 8 0 2.810343 -0.130876 0.465792 22 8 0 2.860413 -1.215810 -0.253620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089633 0.000000 3 H 1.772570 1.089131 0.000000 4 H 1.766006 1.088876 1.764594 0.000000 5 C 2.157399 1.520845 2.168447 2.147701 0.000000 6 C 2.733340 2.534046 2.856637 3.469699 1.535409 7 H 2.514870 2.761892 3.233098 3.709692 2.135969 8 H 3.719424 3.459217 3.839213 4.267470 2.142514 9 C 3.364842 3.106398 2.859715 4.131520 2.593025 10 H 3.987872 3.448441 3.043128 4.335360 2.843520 11 H 2.931664 2.801706 2.310851 3.843397 2.866213 12 C 4.551049 4.507810 4.282641 5.567516 3.939039 13 H 4.508222 4.715095 4.637740 5.793633 4.235618 14 H 5.193097 5.123378 4.686637 6.174832 4.747729 15 C 3.457386 2.507335 2.752176 2.754934 1.526100 16 H 3.769216 2.770759 2.568101 3.123005 2.179797 17 H 4.297640 3.460792 3.757854 3.753626 2.167562 18 H 3.748632 2.748559 3.091531 2.547125 2.152018 19 O 2.610123 2.337666 3.307369 2.539133 1.428960 20 H 3.484753 3.187864 4.064905 3.435767 1.957620 21 O 5.568026 5.396101 5.286402 6.384882 4.467107 22 O 5.755351 5.705031 5.833142 6.658163 4.623525 6 7 8 9 10 6 C 0.000000 7 H 1.091952 0.000000 8 H 1.093173 1.750417 0.000000 9 C 1.523904 2.148806 2.146940 0.000000 10 H 2.169728 3.063254 2.531141 1.091023 0.000000 11 H 2.158875 2.486027 3.054563 1.091872 1.751951 12 C 2.542437 2.781269 2.758773 1.515965 2.128113 13 H 2.765497 2.563139 3.020345 2.179070 3.055801 14 H 3.485381 3.753958 3.777991 2.162598 2.482480 15 C 2.535892 3.454926 2.738875 3.142659 2.820854 16 H 2.856847 3.852944 3.185315 2.896786 2.285738 17 H 2.744050 3.708230 2.494748 3.432190 3.038091 18 H 3.472189 4.261878 3.701253 4.156023 3.840980 19 O 2.398265 2.556379 2.635402 3.797328 4.158155 20 H 2.544607 2.788879 2.361659 4.004227 4.296713 21 O 3.071498 3.475105 2.734090 2.443921 2.634046 22 O 3.190471 3.349236 2.577152 3.153483 3.550501 11 12 13 14 15 11 H 0.000000 12 C 2.107710 0.000000 13 H 2.541772 1.088123 0.000000 14 H 2.409208 1.088903 1.785316 0.000000 15 C 3.560991 4.516538 5.103580 5.189702 0.000000 16 H 3.206211 4.285078 5.033979 4.753851 1.089670 17 H 4.116537 4.576185 5.191883 5.315418 1.091841 18 H 4.431375 5.572901 6.118908 6.227198 1.088937 19 O 4.119614 4.937691 5.021279 5.870595 2.408801 20 H 4.545599 4.984117 5.087695 5.977856 2.586502 21 O 3.349707 1.448234 2.051476 2.016275 4.766395 22 O 4.088554 2.289160 2.338993 3.092793 5.097342 16 17 18 19 20 16 H 0.000000 17 H 1.764505 0.000000 18 H 1.764903 1.769300 0.000000 19 O 3.364781 2.717569 2.613016 0.000000 20 H 3.604464 2.487149 2.885937 0.958139 0.000000 21 O 4.616982 4.486838 5.853182 5.309314 5.092601 22 O 5.216690 4.686062 6.139394 5.130612 4.760325 21 22 21 O 0.000000 22 O 1.302745 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 -2.170077 1.230436 -1.604050 2 6 0 -2.338165 1.107274 -0.534528 3 1 0 -1.992172 2.001477 -0.017907 4 1 0 -3.409364 1.009239 -0.365497 5 6 0 -1.624189 -0.135504 -0.025891 6 6 0 -0.133922 -0.135047 -0.395464 7 1 0 -0.064452 -0.139525 -1.485195 8 1 0 0.299375 -1.078637 -0.053531 9 6 0 0.688812 1.022045 0.158191 10 1 0 0.615041 1.070597 1.245633 11 1 0 0.309114 1.971053 -0.225734 12 6 0 2.155928 0.955349 -0.217669 13 1 0 2.307327 0.811524 -1.285566 14 1 0 2.689672 1.841823 0.121434 15 6 0 -1.836962 -0.304879 1.475782 16 1 0 -1.466142 0.552831 2.036323 17 1 0 -1.320015 -1.194690 1.840637 18 1 0 -2.900106 -0.414066 1.684554 19 8 0 -2.248056 -1.221794 -0.713416 20 1 0 -1.823164 -2.037431 -0.444651 21 8 0 2.816636 -0.142118 0.457914 22 8 0 2.863413 -1.221096 -0.270620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8981872 0.7764582 0.7240081 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 488.8561792220 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 = 488.8412675016 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005041 0.000483 -0.000573 Ang= -0.58 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) = -462.044959366 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022363 0.000106020 -0.000288551 2 6 0.000175561 0.000143228 -0.000036102 3 1 0.000098572 0.000247481 0.000110299 4 1 -0.000241637 -0.000055562 0.000030355 5 6 -0.000532114 -0.000613292 -0.000529303 6 6 0.000138883 0.000204314 0.000166419 7 1 -0.000045036 -0.000022864 -0.000335264 8 1 0.000160455 -0.000347020 0.000066782 9 6 -0.000173319 -0.000078703 -0.000043851 10 1 -0.000154841 0.000033401 0.000429993 11 1 -0.000079046 0.000309810 -0.000086452 12 6 0.000339755 -0.000885039 0.000413307 13 1 0.000009518 0.000066704 -0.000549969 14 1 0.000129666 0.000140340 0.000069222 15 6 0.000305859 0.000157993 0.000292484 16 1 0.000199004 0.000249564 0.000223034 17 1 0.000072221 -0.000216355 0.000134286 18 1 -0.000269027 0.000008169 0.000001520 19 8 0.000033835 0.000502416 -0.000059351 20 1 0.000178227 -0.000573884 0.000032665 21 8 -0.000136850 0.000093856 -0.000173095 22 8 -0.000187321 0.000529423 0.000131572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885039 RMS 0.000271646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636666 RMS 0.000198251 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= -1.03D-04 DEPred=-1.16D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-02 DXNew= 5.1538D-01 1.9721D-01 Trust test= 8.86D-01 RLast= 6.57D-02 DXMaxT set to 3.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00289 0.00305 0.00359 0.00420 Eigenvalues --- 0.00857 0.01115 0.03171 0.03461 0.04063 Eigenvalues --- 0.04748 0.04826 0.04951 0.05400 0.05424 Eigenvalues --- 0.05526 0.05617 0.05711 0.06025 0.06767 Eigenvalues --- 0.08481 0.08826 0.11630 0.12317 0.12568 Eigenvalues --- 0.13801 0.15727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16060 0.16223 0.16681 Eigenvalues --- 0.21939 0.22037 0.22834 0.26307 0.28470 Eigenvalues --- 0.28889 0.29344 0.29520 0.31053 0.33909 Eigenvalues --- 0.33932 0.34019 0.34050 0.34143 0.34232 Eigenvalues --- 0.34298 0.34321 0.34345 0.34358 0.34493 Eigenvalues --- 0.35247 0.38351 0.38883 0.53120 0.54701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.28734999D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91354 0.08646 Iteration 1 RMS(Cart)= 0.00779423 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 0.00029 0.00005 0.00066 0.00071 2.05982 R2 2.05816 0.00029 0.00011 0.00052 0.00063 2.05879 R3 2.05768 0.00025 0.00005 0.00053 0.00058 2.05826 R4 2.87398 0.00042 -0.00024 0.00179 0.00155 2.87553 R5 2.90150 -0.00002 -0.00048 0.00097 0.00048 2.90199 R6 2.88391 0.00058 -0.00028 0.00240 0.00212 2.88603 R7 2.70034 -0.00002 0.00029 -0.00071 -0.00042 2.69992 R8 2.06349 0.00033 0.00006 0.00075 0.00081 2.06430 R9 2.06580 0.00038 0.00008 0.00085 0.00092 2.06672 R10 2.87976 0.00009 -0.00026 0.00083 0.00057 2.88034 R11 2.06173 0.00044 0.00009 0.00097 0.00106 2.06279 R12 2.06334 0.00033 0.00013 0.00058 0.00071 2.06405 R13 2.86476 0.00018 -0.00028 0.00112 0.00085 2.86561 R14 2.05625 0.00053 0.00005 0.00128 0.00133 2.05759 R15 2.05773 0.00020 0.00000 0.00051 0.00051 2.05824 R16 2.73677 -0.00064 0.00030 -0.00225 -0.00195 2.73482 R17 2.05918 0.00038 0.00012 0.00072 0.00085 2.06003 R18 2.06328 0.00026 0.00005 0.00057 0.00062 2.06390 R19 2.05779 0.00026 0.00006 0.00056 0.00062 2.05841 R20 1.81062 0.00057 0.00013 0.00067 0.00080 1.81142 R21 2.46183 -0.00052 0.00066 -0.00224 -0.00158 2.46025 A1 1.90052 -0.00007 0.00007 -0.00039 -0.00031 1.90020 A2 1.89052 -0.00005 0.00008 -0.00050 -0.00042 1.89010 A3 1.92646 0.00015 -0.00010 0.00111 0.00101 1.92747 A4 1.88894 0.00002 0.00020 -0.00040 -0.00020 1.88875 A5 1.94242 0.00000 -0.00016 0.00040 0.00024 1.94267 A6 1.91383 -0.00007 -0.00008 -0.00028 -0.00036 1.91347 A7 1.95510 -0.00002 -0.00019 -0.00101 -0.00120 1.95390 A8 1.93299 0.00006 0.00013 -0.00062 -0.00049 1.93250 A9 1.82899 0.00000 0.00002 0.00128 0.00130 1.83029 A10 1.95218 -0.00023 -0.00017 -0.00202 -0.00218 1.94999 A11 1.88406 0.00004 -0.00002 0.00081 0.00079 1.88486 A12 1.90519 0.00017 0.00024 0.00193 0.00217 1.90736 A13 1.87754 0.00010 0.00005 0.00023 0.00028 1.87783 A14 1.88511 0.00014 0.00013 -0.00009 0.00004 1.88515 A15 2.02282 -0.00045 -0.00072 -0.00044 -0.00116 2.02166 A16 1.85813 -0.00008 0.00031 -0.00053 -0.00023 1.85790 A17 1.90852 0.00020 0.00026 0.00077 0.00103 1.90955 A18 1.90473 0.00011 0.00005 0.00004 0.00009 1.90482 A19 1.93843 0.00000 0.00000 -0.00059 -0.00058 1.93784 A20 1.92245 0.00014 0.00026 0.00039 0.00064 1.92309 A21 1.98123 -0.00030 -0.00055 -0.00006 -0.00061 1.98062 A22 1.86322 -0.00007 0.00012 -0.00046 -0.00034 1.86288 A23 1.89074 0.00018 0.00010 0.00056 0.00066 1.89140 A24 1.86252 0.00006 0.00011 0.00017 0.00027 1.86279 A25 1.96470 -0.00006 0.00016 -0.00082 -0.00066 1.96404 A26 1.94051 0.00010 0.00026 -0.00015 0.00010 1.94061 A27 1.93820 -0.00019 -0.00053 0.00043 -0.00011 1.93810 A28 1.92307 -0.00003 0.00036 -0.00104 -0.00068 1.92240 A29 1.86939 0.00018 -0.00009 0.00143 0.00134 1.87073 A30 1.82144 0.00002 -0.00020 0.00030 0.00010 1.82153 A31 1.95129 0.00004 -0.00019 0.00067 0.00048 1.95177 A32 1.93184 0.00008 -0.00008 0.00064 0.00056 1.93240 A33 1.91336 -0.00009 -0.00004 -0.00047 -0.00051 1.91285 A34 1.88437 -0.00006 0.00004 -0.00037 -0.00034 1.88403 A35 1.88867 0.00003 0.00019 -0.00022 -0.00003 1.88864 A36 1.89280 0.00000 0.00010 -0.00030 -0.00020 1.89260 A37 1.89501 0.00031 -0.00060 0.00305 0.00246 1.89747 A38 1.96399 -0.00059 -0.00138 0.00084 -0.00054 1.96345 D1 0.93426 0.00012 0.00092 0.00082 0.00174 0.93601 D2 3.12696 -0.00015 0.00067 -0.00308 -0.00241 3.12455 D3 -1.10398 0.00008 0.00103 -0.00039 0.00064 -1.10335 D4 -1.17810 0.00009 0.00101 0.00029 0.00129 -1.17680 D5 1.01460 -0.00017 0.00075 -0.00361 -0.00286 1.01174 D6 3.06684 0.00005 0.00111 -0.00092 0.00019 3.06703 D7 3.01566 0.00011 0.00091 0.00071 0.00162 3.01728 D8 -1.07483 -0.00016 0.00066 -0.00319 -0.00253 -1.07736 D9 0.97741 0.00007 0.00101 -0.00050 0.00052 0.97793 D10 -1.08359 -0.00001 0.00083 0.00803 0.00886 -1.07473 D11 -3.08294 -0.00004 0.00038 0.00859 0.00896 -3.07398 D12 1.05784 0.00002 0.00071 0.00892 0.00963 1.06747 D13 3.01745 0.00010 0.00092 0.01121 0.01213 3.02958 D14 1.01810 0.00007 0.00047 0.01176 0.01223 1.03033 D15 -1.12430 0.00013 0.00080 0.01209 0.01289 -1.11141 D16 0.92122 0.00000 0.00074 0.00952 0.01026 0.93147 D17 -1.07814 -0.00003 0.00029 0.01007 0.01036 -1.06778 D18 3.06265 0.00003 0.00062 0.01040 0.01102 3.07367 D19 -1.03535 0.00006 -0.00106 -0.00614 -0.00721 -1.04256 D20 -3.13686 0.00005 -0.00093 -0.00656 -0.00749 3.13884 D21 1.05907 0.00006 -0.00097 -0.00630 -0.00727 1.05180 D22 1.15899 -0.00009 -0.00133 -0.00948 -0.01080 1.14818 D23 -0.94252 -0.00010 -0.00119 -0.00989 -0.01108 -0.95361 D24 -3.02978 -0.00009 -0.00124 -0.00963 -0.01087 -3.04064 D25 -3.04037 -0.00007 -0.00130 -0.00846 -0.00976 -3.05013 D26 1.14131 -0.00007 -0.00117 -0.00888 -0.01004 1.13126 D27 -0.94595 -0.00006 -0.00121 -0.00861 -0.00982 -0.95577 D28 3.12093 -0.00008 0.00001 -0.00263 -0.00261 3.11832 D29 1.03443 -0.00007 0.00023 -0.00252 -0.00229 1.03214 D30 -1.09112 0.00008 0.00030 -0.00171 -0.00141 -1.09253 D31 0.98728 -0.00002 -0.00011 -0.00537 -0.00547 0.98181 D32 -1.07322 -0.00003 -0.00042 -0.00468 -0.00510 -1.07832 D33 3.12277 -0.00001 -0.00037 -0.00512 -0.00549 3.11727 D34 3.11230 -0.00006 -0.00035 -0.00477 -0.00512 3.10718 D35 1.05180 -0.00006 -0.00066 -0.00408 -0.00474 1.04706 D36 -1.03540 -0.00005 -0.00061 -0.00453 -0.00514 -1.04054 D37 -1.14476 0.00002 0.00019 -0.00496 -0.00477 -1.14952 D38 3.07793 0.00002 -0.00012 -0.00427 -0.00439 3.07354 D39 0.99073 0.00003 -0.00007 -0.00472 -0.00479 0.98594 D40 0.88696 0.00008 -0.00004 0.00378 0.00374 0.89070 D41 3.05430 0.00006 0.00076 0.00167 0.00243 3.05673 D42 -1.20896 0.00002 0.00034 0.00221 0.00255 -1.20642 D43 3.04863 0.00000 -0.00034 0.00339 0.00306 3.05169 D44 -1.06721 -0.00002 0.00046 0.00129 0.00175 -1.06546 D45 0.95271 -0.00006 0.00004 0.00183 0.00186 0.95457 D46 -1.23408 0.00003 -0.00009 0.00321 0.00312 -1.23096 D47 0.93326 0.00002 0.00070 0.00111 0.00181 0.93508 D48 2.95318 -0.00002 0.00028 0.00164 0.00193 2.95511 D49 1.65467 -0.00008 -0.00017 -0.00431 -0.00448 1.65019 D50 -0.49699 0.00000 0.00002 -0.00451 -0.00449 -0.50148 D51 -2.53618 -0.00005 -0.00026 -0.00410 -0.00436 -2.54054 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.028842 0.001800 NO RMS Displacement 0.007797 0.001200 NO Predicted change in Energy=-1.146693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.182305 1.209351 -1.621662 2 6 0 -2.348389 1.097068 -0.550249 3 1 0 -2.004997 1.998580 -0.044001 4 1 0 -3.419370 0.997294 -0.378889 5 6 0 -1.629724 -0.138252 -0.027780 6 6 0 -0.139280 -0.134708 -0.397687 7 1 0 -0.069657 -0.141030 -1.487828 8 1 0 0.296673 -1.077018 -0.054041 9 6 0 0.679552 1.025804 0.155427 10 1 0 0.600287 1.077928 1.242880 11 1 0 0.300512 1.973535 -0.233335 12 6 0 2.148758 0.958789 -0.213970 13 1 0 2.304290 0.814498 -1.281929 14 1 0 2.681058 1.846092 0.126109 15 6 0 -1.838230 -0.288547 1.477659 16 1 0 -1.461222 0.574142 2.027195 17 1 0 -1.324685 -1.176750 1.852088 18 1 0 -2.901598 -0.389847 1.690918 19 8 0 -2.249145 -1.235240 -0.701745 20 1 0 -1.820394 -2.047139 -0.426367 21 8 0 2.806066 -0.136819 0.465727 22 8 0 2.851092 -1.217435 -0.258985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090007 0.000000 3 H 1.772945 1.089463 0.000000 4 H 1.766290 1.089183 1.764986 0.000000 5 C 2.159130 1.521667 2.169596 2.148389 0.000000 6 C 2.734696 2.533912 2.856031 3.469981 1.535665 7 H 2.510921 2.757637 3.226160 3.707574 2.136717 8 H 3.718905 3.459657 3.841496 4.268169 2.143123 9 C 3.373717 3.109901 2.862320 4.133699 2.592556 10 H 3.995709 3.451140 3.048142 4.335236 2.840179 11 H 2.945473 2.808078 2.313406 3.848604 2.868398 12 C 4.560975 4.511822 4.285294 5.570703 3.938920 13 H 4.516731 4.718328 4.637291 5.797342 4.237580 14 H 5.206961 5.129701 4.691620 6.179862 4.748067 15 C 3.459462 2.508506 2.752129 2.756839 1.527222 16 H 3.773276 2.775560 2.571881 3.130917 2.181472 17 H 4.300689 3.462577 3.760412 3.753855 2.169200 18 H 3.748066 2.745867 3.085194 2.544867 2.152878 19 O 2.612803 2.339329 3.309052 2.541233 1.428738 20 H 3.487755 3.190637 4.067939 3.439120 1.959356 21 O 5.572541 5.396581 5.288297 6.384014 4.463159 22 O 5.751632 5.698804 5.828429 6.651172 4.614738 6 7 8 9 10 6 C 0.000000 7 H 1.092381 0.000000 8 H 1.093662 1.751004 0.000000 9 C 1.524208 2.150140 2.147635 0.000000 10 H 2.170001 3.064547 2.533373 1.091583 0.000000 11 H 2.159888 2.486395 3.055820 1.092246 1.752480 12 C 2.542559 2.784543 2.756866 1.516414 2.129406 13 H 2.766570 2.567304 3.019283 2.179545 3.057398 14 H 3.486005 3.757642 3.776549 2.163274 2.483317 15 C 2.535156 3.455969 2.743283 3.132897 2.805127 16 H 2.851324 3.847507 3.185603 2.879310 2.262469 17 H 2.748185 3.715218 2.504411 3.427370 3.026586 18 H 3.472429 4.264531 3.707563 4.145652 3.823388 19 O 2.398990 2.562302 2.631681 3.797938 4.153501 20 H 2.546441 2.797326 2.358333 4.003898 4.290935 21 O 3.069292 3.476518 2.729687 2.443366 2.635344 22 O 3.183373 3.346562 2.566472 3.149515 3.548297 11 12 13 14 15 11 H 0.000000 12 C 2.108578 0.000000 13 H 2.541268 1.088827 0.000000 14 H 2.410900 1.089175 1.785696 0.000000 15 C 3.552285 4.507054 5.098284 5.177580 0.000000 16 H 3.189357 4.266466 5.018680 4.731856 1.090118 17 H 4.112729 4.570988 5.191973 5.306840 1.092167 18 H 4.420614 5.563588 6.114698 6.214024 1.089262 19 O 4.125093 4.938952 5.027107 5.872550 2.411406 20 H 4.549871 4.983462 5.092541 5.977085 2.591964 21 O 3.349639 1.447204 2.052093 2.015664 4.755682 22 O 4.085145 2.287193 2.339692 3.092314 5.086109 16 17 18 19 20 16 H 0.000000 17 H 1.764916 0.000000 18 H 1.765514 1.769702 0.000000 19 O 3.367759 2.716636 2.620156 0.000000 20 H 3.608336 2.488908 2.898019 0.958562 0.000000 21 O 4.599282 4.479571 5.843162 5.303271 5.084220 22 O 5.199271 4.679252 6.130291 5.119451 4.747548 21 22 21 O 0.000000 22 O 1.301908 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 -2.177245 1.215520 -1.615484 2 6 0 -2.341045 1.101108 -0.543945 3 1 0 -1.995063 2.000945 -0.036481 4 1 0 -3.411786 1.002644 -0.370345 5 6 0 -1.623140 -0.136508 -0.025884 6 6 0 -0.133546 -0.134492 -0.399210 7 1 0 -0.066437 -0.138491 -1.489520 8 1 0 0.301701 -1.078255 -0.058669 9 6 0 0.688393 1.023487 0.154604 10 1 0 0.611707 1.073309 1.242349 11 1 0 0.309962 1.972681 -0.231173 12 6 0 2.156638 0.954977 -0.218321 13 1 0 2.309487 0.812824 -1.286953 14 1 0 2.691123 1.840677 0.122509 15 6 0 -1.828426 -0.289833 1.479691 16 1 0 -1.448790 0.571031 2.030280 17 1 0 -1.315430 -1.179679 1.850958 18 1 0 -2.891460 -0.389929 1.695170 19 8 0 -2.245845 -1.231009 -0.700865 20 1 0 -1.817750 -2.044197 -0.428285 21 8 0 2.813769 -0.143182 0.457419 22 8 0 2.855418 -1.222248 -0.269800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8949416 0.7780724 0.7253769 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 488.9595779254 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 = 488.9446655456 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003139 -0.000393 -0.000003 Ang= 0.36 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) = -462.044968425 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007942 -0.000012639 -0.000030619 2 6 0.000026762 -0.000101690 -0.000020167 3 1 0.000074105 0.000017654 0.000048371 4 1 -0.000071043 -0.000014018 0.000009577 5 6 -0.000012903 -0.000274369 -0.000074609 6 6 0.000071240 0.000022770 0.000039305 7 1 0.000025313 -0.000023670 -0.000057101 8 1 0.000015809 -0.000040912 0.000026137 9 6 -0.000101142 -0.000016285 -0.000000784 10 1 0.000027474 -0.000005043 -0.000002362 11 1 -0.000023609 0.000080075 -0.000032020 12 6 0.000074767 -0.000253289 0.000009839 13 1 -0.000012439 0.000027729 -0.000084544 14 1 0.000010686 0.000026608 0.000030816 15 6 -0.000061081 0.000027334 0.000007855 16 1 -0.000037969 0.000016668 -0.000021463 17 1 0.000025496 -0.000038798 -0.000031289 18 1 -0.000072766 -0.000035970 0.000028846 19 8 -0.000043078 0.000442872 0.000086869 20 1 0.000117455 -0.000023957 0.000057106 21 8 0.000000961 0.000477854 0.000284274 22 8 -0.000041981 -0.000298924 -0.000274036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477854 RMS 0.000119094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421850 RMS 0.000072734 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= -9.06D-06 DEPred=-1.15D-05 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 5.1538D-01 1.4383D-01 Trust test= 7.90D-01 RLast= 4.79D-02 DXMaxT set to 3.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00253 0.00295 0.00356 0.00367 0.00421 Eigenvalues --- 0.00836 0.01102 0.03192 0.03464 0.04117 Eigenvalues --- 0.04759 0.04825 0.04933 0.05379 0.05420 Eigenvalues --- 0.05526 0.05616 0.05710 0.06127 0.06771 Eigenvalues --- 0.08488 0.08816 0.11595 0.12297 0.12569 Eigenvalues --- 0.13725 0.15818 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16048 0.16143 0.16429 0.17024 Eigenvalues --- 0.21953 0.21993 0.22895 0.26288 0.26984 Eigenvalues --- 0.28590 0.29343 0.29564 0.29974 0.33714 Eigenvalues --- 0.33910 0.33952 0.34020 0.34120 0.34176 Eigenvalues --- 0.34268 0.34318 0.34334 0.34354 0.34375 Eigenvalues --- 0.34599 0.37776 0.39617 0.53534 0.56977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.14461465D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79586 0.18393 0.02022 Iteration 1 RMS(Cart)= 0.00512905 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05982 0.00003 -0.00013 0.00032 0.00019 2.06001 R2 2.05879 0.00006 -0.00010 0.00035 0.00025 2.05904 R3 2.05826 0.00007 -0.00011 0.00037 0.00027 2.05853 R4 2.87553 -0.00011 -0.00037 0.00035 -0.00002 2.87551 R5 2.90199 0.00006 -0.00021 0.00049 0.00028 2.90226 R6 2.88603 0.00001 -0.00050 0.00088 0.00038 2.88641 R7 2.69992 -0.00042 0.00015 -0.00105 -0.00089 2.69903 R8 2.06430 0.00006 -0.00015 0.00043 0.00027 2.06457 R9 2.06672 0.00005 -0.00017 0.00044 0.00027 2.06699 R10 2.88034 -0.00003 -0.00018 0.00020 0.00003 2.88036 R11 2.06279 0.00000 -0.00020 0.00036 0.00017 2.06296 R12 2.06405 0.00009 -0.00011 0.00044 0.00033 2.06438 R13 2.86561 0.00004 -0.00024 0.00050 0.00026 2.86587 R14 2.05759 0.00008 -0.00026 0.00066 0.00040 2.05798 R15 2.05824 0.00004 -0.00010 0.00028 0.00018 2.05842 R16 2.73482 -0.00015 0.00047 -0.00107 -0.00061 2.73421 R17 2.06003 -0.00001 -0.00014 0.00026 0.00012 2.06014 R18 2.06390 0.00003 -0.00011 0.00030 0.00018 2.06408 R19 2.05841 0.00008 -0.00011 0.00040 0.00029 2.05870 R20 1.81142 0.00009 -0.00013 0.00041 0.00027 1.81169 R21 2.46025 0.00040 0.00048 -0.00017 0.00030 2.46055 A1 1.90020 0.00004 0.00008 -0.00004 0.00004 1.90024 A2 1.89010 0.00001 0.00011 -0.00008 0.00002 1.89012 A3 1.92747 -0.00001 -0.00023 0.00034 0.00011 1.92758 A4 1.88875 0.00004 0.00009 0.00012 0.00021 1.88895 A5 1.94267 -0.00009 -0.00009 -0.00035 -0.00044 1.94223 A6 1.91347 0.00001 0.00006 0.00001 0.00007 1.91354 A7 1.95390 -0.00006 0.00020 -0.00063 -0.00043 1.95347 A8 1.93250 -0.00001 0.00013 -0.00023 -0.00010 1.93240 A9 1.83029 0.00000 -0.00026 -0.00001 -0.00027 1.83002 A10 1.94999 0.00011 0.00041 0.00010 0.00051 1.95050 A11 1.88486 0.00001 -0.00017 0.00033 0.00017 1.88502 A12 1.90736 -0.00004 -0.00039 0.00048 0.00010 1.90745 A13 1.87783 0.00000 -0.00005 -0.00019 -0.00023 1.87760 A14 1.88515 0.00000 0.00002 0.00031 0.00033 1.88548 A15 2.02166 0.00001 0.00007 -0.00019 -0.00012 2.02154 A16 1.85790 0.00000 0.00012 -0.00025 -0.00013 1.85777 A17 1.90955 -0.00003 -0.00015 -0.00019 -0.00034 1.90921 A18 1.90482 0.00003 -0.00001 0.00049 0.00049 1.90531 A19 1.93784 0.00003 0.00012 0.00000 0.00012 1.93796 A20 1.92309 0.00002 -0.00007 0.00023 0.00016 1.92325 A21 1.98062 -0.00007 0.00000 -0.00036 -0.00037 1.98025 A22 1.86288 -0.00001 0.00010 -0.00004 0.00006 1.86294 A23 1.89140 0.00002 -0.00011 0.00028 0.00017 1.89157 A24 1.86279 0.00000 -0.00003 -0.00009 -0.00012 1.86268 A25 1.96404 -0.00003 0.00017 -0.00040 -0.00023 1.96381 A26 1.94061 -0.00001 0.00004 -0.00016 -0.00012 1.94049 A27 1.93810 0.00002 -0.00010 0.00018 0.00008 1.93818 A28 1.92240 0.00001 0.00022 -0.00035 -0.00012 1.92227 A29 1.87073 0.00003 -0.00029 0.00087 0.00058 1.87131 A30 1.82153 -0.00002 -0.00007 -0.00009 -0.00015 1.82138 A31 1.95177 -0.00001 -0.00014 0.00022 0.00008 1.95184 A32 1.93240 -0.00007 -0.00013 -0.00012 -0.00025 1.93215 A33 1.91285 0.00003 0.00009 -0.00004 0.00006 1.91291 A34 1.88403 0.00005 0.00008 0.00013 0.00021 1.88424 A35 1.88864 -0.00001 0.00005 -0.00005 0.00000 1.88864 A36 1.89260 0.00001 0.00006 -0.00016 -0.00009 1.89251 A37 1.89747 -0.00017 -0.00064 0.00022 -0.00043 1.89704 A38 1.96345 -0.00020 -0.00021 -0.00049 -0.00070 1.96275 D1 0.93601 -0.00004 -0.00014 0.00091 0.00077 0.93677 D2 3.12455 0.00004 0.00065 0.00039 0.00104 3.12558 D3 -1.10335 -0.00001 0.00011 0.00084 0.00095 -1.10240 D4 -1.17680 -0.00002 -0.00003 0.00097 0.00094 -1.17587 D5 1.01174 0.00006 0.00076 0.00045 0.00121 1.01294 D6 3.06703 0.00000 0.00022 0.00089 0.00111 3.06815 D7 3.01728 -0.00003 -0.00012 0.00103 0.00091 3.01819 D8 -1.07736 0.00005 0.00067 0.00051 0.00118 -1.07618 D9 0.97793 0.00000 0.00013 0.00096 0.00109 0.97902 D10 -1.07473 0.00000 -0.00162 -0.00638 -0.00799 -1.08272 D11 -3.07398 0.00000 -0.00174 -0.00615 -0.00789 -3.08187 D12 1.06747 -0.00004 -0.00180 -0.00690 -0.00870 1.05877 D13 3.02958 -0.00002 -0.00226 -0.00566 -0.00792 3.02166 D14 1.03033 -0.00001 -0.00239 -0.00543 -0.00782 1.02251 D15 -1.11141 -0.00006 -0.00244 -0.00618 -0.00863 -1.12004 D16 0.93147 -0.00003 -0.00192 -0.00654 -0.00846 0.92302 D17 -1.06778 -0.00003 -0.00205 -0.00631 -0.00835 -1.07613 D18 3.07367 -0.00007 -0.00210 -0.00706 -0.00916 3.06451 D19 -1.04256 0.00001 0.00122 0.00112 0.00235 -1.04021 D20 3.13884 0.00000 0.00131 0.00089 0.00220 3.14104 D21 1.05180 0.00001 0.00126 0.00118 0.00244 1.05424 D22 1.14818 -0.00001 0.00189 0.00019 0.00209 1.15027 D23 -0.95361 -0.00001 0.00198 -0.00004 0.00194 -0.95167 D24 -3.04064 0.00000 0.00193 0.00025 0.00218 -3.03846 D25 -3.05013 0.00004 0.00169 0.00099 0.00267 -3.04746 D26 1.13126 0.00003 0.00178 0.00075 0.00253 1.13380 D27 -0.95577 0.00005 0.00172 0.00104 0.00277 -0.95300 D28 3.11832 -0.00003 0.00054 -0.00228 -0.00174 3.11658 D29 1.03214 0.00004 0.00052 -0.00170 -0.00118 1.03096 D30 -1.09253 -0.00007 0.00036 -0.00231 -0.00196 -1.09449 D31 0.98181 0.00004 0.00109 0.00204 0.00313 0.98493 D32 -1.07832 0.00001 0.00094 0.00194 0.00288 -1.07543 D33 3.11727 0.00004 0.00103 0.00214 0.00317 3.12044 D34 3.10718 0.00002 0.00096 0.00151 0.00247 3.10965 D35 1.04706 -0.00001 0.00081 0.00141 0.00223 1.04929 D36 -1.04054 0.00002 0.00091 0.00161 0.00251 -1.03802 D37 -1.14952 0.00001 0.00102 0.00138 0.00240 -1.14712 D38 3.07354 -0.00002 0.00087 0.00129 0.00215 3.07570 D39 0.98594 0.00001 0.00096 0.00148 0.00244 0.98839 D40 0.89070 0.00001 -0.00077 0.00155 0.00078 0.89148 D41 3.05673 0.00000 -0.00032 0.00068 0.00036 3.05709 D42 -1.20642 -0.00002 -0.00044 0.00059 0.00014 -1.20627 D43 3.05169 0.00002 -0.00070 0.00151 0.00081 3.05250 D44 -1.06546 0.00000 -0.00025 0.00064 0.00039 -1.06507 D45 0.95457 -0.00001 -0.00037 0.00054 0.00017 0.95475 D46 -1.23096 0.00002 -0.00066 0.00155 0.00090 -1.23007 D47 0.93508 0.00000 -0.00021 0.00068 0.00047 0.93555 D48 2.95511 -0.00001 -0.00033 0.00059 0.00026 2.95537 D49 1.65019 -0.00001 0.00088 -0.00286 -0.00198 1.64820 D50 -0.50148 -0.00001 0.00092 -0.00305 -0.00213 -0.50361 D51 -2.54054 -0.00002 0.00083 -0.00301 -0.00218 -2.54272 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.016398 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-2.272523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.177069 1.213369 -1.618663 2 6 0 -2.344557 1.099221 -0.547563 3 1 0 -1.999045 1.998728 -0.038914 4 1 0 -3.416104 1.001856 -0.377458 5 6 0 -1.629519 -0.138908 -0.026806 6 6 0 -0.138369 -0.137184 -0.394478 7 1 0 -0.067317 -0.149268 -1.484624 8 1 0 0.297489 -1.077694 -0.045364 9 6 0 0.679174 1.026904 0.153036 10 1 0 0.600756 1.083664 1.240407 11 1 0 0.298632 1.972620 -0.239638 12 6 0 2.148221 0.960050 -0.217594 13 1 0 2.302643 0.812087 -1.285426 14 1 0 2.679804 1.849407 0.118513 15 6 0 -1.841384 -0.292428 1.478042 16 1 0 -1.465769 0.569187 2.030337 17 1 0 -1.328492 -1.181535 1.851502 18 1 0 -2.905336 -0.394484 1.688797 19 8 0 -2.250048 -1.232294 -0.704593 20 1 0 -1.822358 -2.045685 -0.431474 21 8 0 2.807438 -0.131678 0.465805 22 8 0 2.850505 -1.215637 -0.254308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090109 0.000000 3 H 1.773158 1.089595 0.000000 4 H 1.766503 1.089325 1.765339 0.000000 5 C 2.159276 1.521654 2.169374 2.148531 0.000000 6 C 2.734762 2.533653 2.854936 3.470050 1.535811 7 H 2.515114 2.760911 3.230408 3.710158 2.136777 8 H 3.721246 3.459995 3.839073 4.269144 2.143600 9 C 3.366275 3.104677 2.855545 4.129570 2.592590 10 H 3.988410 3.445569 3.038580 4.331206 2.841590 11 H 2.933815 2.800731 2.306575 3.841958 2.867336 12 C 4.553603 4.507029 4.279088 5.566778 3.938963 13 H 4.509978 4.714166 4.633188 5.793487 4.236793 14 H 5.197263 5.123538 4.683877 6.174498 4.748135 15 C 3.459724 2.508574 2.752346 2.756410 1.527423 16 H 3.773078 2.774666 2.570947 3.128656 2.181754 17 H 4.300894 3.462622 3.759972 3.754142 2.169269 18 H 3.748980 2.747168 3.087688 2.545596 2.153212 19 O 2.611918 2.338707 3.308419 2.541285 1.428266 20 H 3.486642 3.190079 4.067260 3.439542 1.958760 21 O 5.567717 5.393059 5.281633 6.381886 4.464225 22 O 5.747872 5.695018 5.822084 6.648521 4.613211 6 7 8 9 10 6 C 0.000000 7 H 1.092526 0.000000 8 H 1.093806 1.751151 0.000000 9 C 1.524221 2.150014 2.148111 0.000000 10 H 2.170167 3.064676 2.533109 1.091672 0.000000 11 H 2.160144 2.487231 3.056495 1.092421 1.752728 12 C 2.542382 2.782905 2.758128 1.516554 2.129718 13 H 2.766486 2.565268 3.021534 2.179672 3.057778 14 H 3.485944 3.756518 3.777592 2.163383 2.483436 15 C 2.535881 3.456183 2.740837 3.138390 2.813208 16 H 2.853188 3.850558 3.182739 2.886961 2.271387 17 H 2.747998 3.712934 2.500540 3.434053 3.037525 18 H 3.473089 4.264397 3.705695 4.150617 3.831273 19 O 2.398880 2.558458 2.635988 3.797347 4.156172 20 H 2.545499 2.790286 2.362169 4.005012 4.296451 21 O 3.068860 3.474004 2.730583 2.443287 2.635624 22 O 3.180578 3.341333 2.565263 3.147952 3.547157 11 12 13 14 15 11 H 0.000000 12 C 2.108736 0.000000 13 H 2.540979 1.089038 0.000000 14 H 2.411107 1.089268 1.785869 0.000000 15 C 3.558164 4.512297 5.101928 5.184295 0.000000 16 H 3.199300 4.273978 5.025357 4.741288 1.090182 17 H 4.119356 4.577672 5.196152 5.315666 1.092264 18 H 4.425772 5.568441 6.117587 6.220501 1.089417 19 O 4.121095 4.938452 5.024327 5.871782 2.411276 20 H 4.547766 4.984545 5.090357 5.978603 2.592398 21 O 3.349602 1.446883 2.052394 2.015342 4.760463 22 O 4.083779 2.286518 2.339876 3.092350 5.085977 16 17 18 19 20 16 H 0.000000 17 H 1.765178 0.000000 18 H 1.765692 1.769847 0.000000 19 O 3.367532 2.717621 2.619092 0.000000 20 H 3.609048 2.490510 2.897387 0.958707 0.000000 21 O 4.604267 4.486455 5.848125 5.306539 5.089553 22 O 5.199559 4.679703 6.130224 5.120417 4.749318 21 22 21 O 0.000000 22 O 1.302069 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 -2.170710 1.227038 -1.608263 2 6 0 -2.336223 1.106603 -0.537545 3 1 0 -1.987463 2.002079 -0.024022 4 1 0 -3.407643 1.010761 -0.365784 5 6 0 -1.623095 -0.136476 -0.026043 6 6 0 -0.132721 -0.136050 -0.396853 7 1 0 -0.063990 -0.141492 -1.487202 8 1 0 0.301589 -1.079770 -0.054542 9 6 0 0.688790 1.022621 0.156186 10 1 0 0.612795 1.072773 1.244055 11 1 0 0.309717 1.971687 -0.229768 12 6 0 2.156889 0.954542 -0.217962 13 1 0 2.308707 0.812884 -1.287022 14 1 0 2.691331 1.840498 0.122565 15 6 0 -1.832168 -0.298885 1.478262 16 1 0 -1.453306 0.558354 2.035130 17 1 0 -1.320649 -1.191543 1.845077 18 1 0 -2.895919 -0.399692 1.690627 19 8 0 -2.247696 -1.224106 -0.709329 20 1 0 -1.821406 -2.040217 -0.442200 21 8 0 2.814892 -0.143021 0.457210 22 8 0 2.853818 -1.222559 -0.269746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8953632 0.7781053 0.7254241 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 488.9735000192 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 = 488.9585852602 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001996 0.000198 0.000298 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044970021 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010587 -0.000021941 0.000030385 2 6 -0.000035015 0.000013918 0.000030312 3 1 -0.000029024 -0.000036979 -0.000007803 4 1 0.000021604 -0.000002413 -0.000010271 5 6 0.000000059 0.000000440 -0.000062758 6 6 0.000028143 0.000001987 0.000012122 7 1 -0.000021047 0.000012608 0.000029797 8 1 -0.000011617 0.000045059 -0.000004811 9 6 -0.000045417 -0.000006396 0.000006393 10 1 -0.000001206 -0.000004718 -0.000027496 11 1 0.000038998 -0.000055808 -0.000003889 12 6 0.000021124 -0.000024924 0.000006991 13 1 -0.000016151 0.000011031 0.000063465 14 1 -0.000023726 -0.000001450 0.000001511 15 6 -0.000003704 -0.000003699 -0.000032426 16 1 0.000008809 -0.000012301 -0.000043907 17 1 -0.000014750 0.000019213 -0.000033624 18 1 0.000022146 0.000000951 -0.000011411 19 8 0.000004612 0.000013431 0.000104613 20 1 0.000014531 0.000049222 -0.000009504 21 8 0.000021872 0.000284384 0.000121804 22 8 0.000009171 -0.000281616 -0.000159493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284384 RMS 0.000061471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323545 RMS 0.000042403 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= -1.60D-06 DEPred=-2.27D-06 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.1538D-01 8.3608D-02 Trust test= 7.02D-01 RLast= 2.79D-02 DXMaxT set to 3.06D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00266 0.00295 0.00353 0.00417 0.00467 Eigenvalues --- 0.00783 0.01070 0.03278 0.03461 0.04136 Eigenvalues --- 0.04759 0.04810 0.04911 0.05356 0.05423 Eigenvalues --- 0.05528 0.05615 0.05712 0.06316 0.06859 Eigenvalues --- 0.08481 0.08814 0.11540 0.12275 0.12603 Eigenvalues --- 0.13712 0.15902 0.15996 0.16000 0.16000 Eigenvalues --- 0.16042 0.16048 0.16278 0.16403 0.17215 Eigenvalues --- 0.21709 0.22019 0.22991 0.26463 0.27389 Eigenvalues --- 0.29026 0.29338 0.29635 0.29772 0.33849 Eigenvalues --- 0.33912 0.34016 0.34077 0.34097 0.34162 Eigenvalues --- 0.34266 0.34329 0.34355 0.34366 0.34378 Eigenvalues --- 0.35004 0.37426 0.39193 0.52693 0.58365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.33631618D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74993 0.20309 0.03739 0.00959 Iteration 1 RMS(Cart)= 0.00143589 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06001 -0.00003 -0.00008 0.00004 -0.00004 2.05997 R2 2.05904 -0.00004 -0.00008 0.00003 -0.00005 2.05898 R3 2.05853 -0.00002 -0.00009 0.00008 0.00000 2.05852 R4 2.87551 -0.00004 -0.00009 -0.00001 -0.00011 2.87540 R5 2.90226 -0.00001 -0.00015 0.00017 0.00002 2.90229 R6 2.88641 -0.00012 -0.00023 -0.00004 -0.00026 2.88615 R7 2.69903 -0.00010 0.00028 -0.00062 -0.00034 2.69869 R8 2.06457 -0.00003 -0.00010 0.00008 -0.00002 2.06455 R9 2.06699 -0.00004 -0.00010 0.00005 -0.00006 2.06694 R10 2.88036 -0.00006 -0.00006 -0.00008 -0.00014 2.88022 R11 2.06296 -0.00003 -0.00008 0.00005 -0.00004 2.06292 R12 2.06438 -0.00006 -0.00010 0.00002 -0.00008 2.06430 R13 2.86587 0.00000 -0.00014 0.00019 0.00006 2.86593 R14 2.05798 -0.00007 -0.00016 0.00008 -0.00008 2.05790 R15 2.05842 -0.00001 -0.00007 0.00007 0.00000 2.05842 R16 2.73421 -0.00001 0.00028 -0.00037 -0.00009 2.73412 R17 2.06014 -0.00003 -0.00006 0.00001 -0.00005 2.06010 R18 2.06408 -0.00003 -0.00007 0.00003 -0.00004 2.06404 R19 2.05870 -0.00002 -0.00010 0.00009 0.00000 2.05870 R20 1.81169 -0.00004 -0.00009 0.00009 -0.00001 1.81169 R21 2.46055 0.00032 0.00007 0.00041 0.00048 2.46104 A1 1.90024 0.00002 0.00001 0.00009 0.00011 1.90035 A2 1.89012 0.00001 0.00002 0.00000 0.00003 1.89015 A3 1.92758 -0.00003 -0.00009 -0.00007 -0.00015 1.92743 A4 1.88895 0.00000 -0.00002 0.00005 0.00003 1.88898 A5 1.94223 0.00001 0.00008 -0.00009 -0.00001 1.94222 A6 1.91354 0.00000 -0.00001 0.00002 0.00001 1.91355 A7 1.95347 0.00006 0.00014 0.00024 0.00038 1.95385 A8 1.93240 -0.00001 0.00006 -0.00013 -0.00007 1.93233 A9 1.83002 -0.00001 0.00001 -0.00002 -0.00001 1.83001 A10 1.95050 -0.00004 -0.00004 -0.00008 -0.00012 1.95038 A11 1.88502 0.00001 -0.00008 0.00016 0.00007 1.88510 A12 1.90745 0.00000 -0.00010 -0.00015 -0.00025 1.90720 A13 1.87760 -0.00002 0.00005 -0.00005 0.00000 1.87759 A14 1.88548 -0.00001 -0.00007 -0.00002 -0.00009 1.88539 A15 2.02154 0.00003 0.00001 0.00008 0.00009 2.02162 A16 1.85777 0.00001 0.00008 0.00000 0.00007 1.85785 A17 1.90921 0.00001 0.00006 0.00008 0.00015 1.90936 A18 1.90531 -0.00003 -0.00012 -0.00009 -0.00021 1.90510 A19 1.93796 -0.00001 0.00000 0.00003 0.00003 1.93799 A20 1.92325 -0.00001 -0.00004 0.00000 -0.00004 1.92321 A21 1.98025 0.00004 0.00006 0.00000 0.00006 1.98032 A22 1.86294 0.00001 0.00002 0.00009 0.00010 1.86304 A23 1.89157 -0.00001 -0.00006 0.00009 0.00003 1.89160 A24 1.86268 -0.00002 0.00003 -0.00022 -0.00019 1.86248 A25 1.96381 -0.00003 0.00011 -0.00027 -0.00016 1.96365 A26 1.94049 -0.00003 0.00005 -0.00022 -0.00017 1.94032 A27 1.93818 0.00008 -0.00007 0.00040 0.00032 1.93850 A28 1.92227 0.00002 0.00010 -0.00013 -0.00003 1.92225 A29 1.87131 -0.00002 -0.00022 0.00028 0.00006 1.87137 A30 1.82138 -0.00002 0.00001 -0.00002 0.00000 1.82138 A31 1.95184 -0.00004 -0.00006 -0.00014 -0.00020 1.95165 A32 1.93215 -0.00002 0.00003 -0.00021 -0.00018 1.93197 A33 1.91291 0.00000 0.00000 0.00006 0.00006 1.91297 A34 1.88424 0.00003 -0.00003 0.00017 0.00014 1.88438 A35 1.88864 0.00002 0.00002 0.00012 0.00014 1.88879 A36 1.89251 0.00001 0.00004 0.00001 0.00005 1.89256 A37 1.89704 -0.00005 -0.00008 -0.00027 -0.00034 1.89670 A38 1.96275 0.00005 0.00005 -0.00003 0.00002 1.96277 D1 0.93677 0.00001 -0.00017 -0.00088 -0.00105 0.93572 D2 3.12558 0.00000 -0.00007 -0.00091 -0.00098 3.12460 D3 -1.10240 -0.00002 -0.00015 -0.00117 -0.00132 -1.10372 D4 -1.17587 0.00001 -0.00018 -0.00089 -0.00107 -1.17694 D5 1.01294 -0.00001 -0.00008 -0.00092 -0.00100 1.01194 D6 3.06815 -0.00002 -0.00016 -0.00118 -0.00134 3.06680 D7 3.01819 0.00001 -0.00020 -0.00090 -0.00110 3.01709 D8 -1.07618 -0.00001 -0.00010 -0.00093 -0.00104 -1.07722 D9 0.97902 -0.00002 -0.00018 -0.00119 -0.00138 0.97764 D10 -1.08272 0.00000 0.00167 0.00038 0.00205 -1.08067 D11 -3.08187 -0.00001 0.00159 0.00042 0.00202 -3.07985 D12 1.05877 0.00002 0.00180 0.00050 0.00230 1.06107 D13 3.02166 0.00000 0.00151 0.00044 0.00195 3.02361 D14 1.02251 -0.00001 0.00143 0.00048 0.00191 1.02442 D15 -1.12004 0.00002 0.00164 0.00056 0.00220 -1.11784 D16 0.92302 0.00002 0.00172 0.00057 0.00229 0.92531 D17 -1.07613 0.00002 0.00163 0.00062 0.00225 -1.07388 D18 3.06451 0.00004 0.00184 0.00070 0.00254 3.06704 D19 -1.04021 -0.00003 -0.00037 -0.00027 -0.00064 -1.04085 D20 3.14104 -0.00002 -0.00030 -0.00025 -0.00056 3.14049 D21 1.05424 -0.00002 -0.00038 -0.00017 -0.00055 1.05370 D22 1.15027 0.00001 -0.00016 -0.00013 -0.00029 1.14998 D23 -0.95167 0.00002 -0.00010 -0.00011 -0.00020 -0.95187 D24 -3.03846 0.00002 -0.00017 -0.00002 -0.00019 -3.03866 D25 -3.04746 -0.00001 -0.00035 -0.00008 -0.00044 -3.04790 D26 1.13380 0.00000 -0.00029 -0.00007 -0.00036 1.13344 D27 -0.95300 0.00000 -0.00036 0.00002 -0.00034 -0.95335 D28 3.11658 0.00002 0.00056 -0.00141 -0.00085 3.11573 D29 1.03096 -0.00005 0.00043 -0.00175 -0.00133 1.02964 D30 -1.09449 0.00000 0.00059 -0.00166 -0.00107 -1.09556 D31 0.98493 -0.00001 -0.00054 -0.00036 -0.00089 0.98404 D32 -1.07543 -0.00002 -0.00053 -0.00049 -0.00102 -1.07645 D33 3.12044 -0.00001 -0.00058 -0.00021 -0.00079 3.11965 D34 3.10965 0.00000 -0.00042 -0.00030 -0.00072 3.10893 D35 1.04929 -0.00001 -0.00041 -0.00044 -0.00084 1.04844 D36 -1.03802 0.00000 -0.00045 -0.00016 -0.00062 -1.03864 D37 -1.14712 0.00000 -0.00035 -0.00031 -0.00067 -1.14779 D38 3.07570 -0.00001 -0.00035 -0.00045 -0.00079 3.07490 D39 0.98839 0.00000 -0.00039 -0.00017 -0.00056 0.98782 D40 0.89148 0.00001 -0.00038 0.00051 0.00013 0.89161 D41 3.05709 -0.00001 -0.00012 -0.00003 -0.00015 3.05694 D42 -1.20627 0.00000 -0.00012 0.00006 -0.00006 -1.20633 D43 3.05250 0.00001 -0.00038 0.00062 0.00024 3.05273 D44 -1.06507 -0.00001 -0.00013 0.00008 -0.00005 -1.06512 D45 0.95475 0.00000 -0.00013 0.00017 0.00004 0.95479 D46 -1.23007 0.00001 -0.00038 0.00065 0.00027 -1.22979 D47 0.93555 -0.00001 -0.00013 0.00012 -0.00001 0.93554 D48 2.95537 0.00000 -0.00012 0.00021 0.00008 2.95545 D49 1.64820 -0.00001 0.00069 -0.00182 -0.00113 1.64707 D50 -0.50361 -0.00001 0.00075 -0.00192 -0.00117 -0.50478 D51 -2.54272 -0.00001 0.00072 -0.00188 -0.00116 -2.54388 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-4.472989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.178022 1.212617 -1.619203 2 6 0 -2.345813 1.098572 -0.548159 3 1 0 -2.001497 1.998510 -0.039517 4 1 0 -3.417309 1.000003 -0.378440 5 6 0 -1.629562 -0.138624 -0.027017 6 6 0 -0.138530 -0.136489 -0.395219 7 1 0 -0.067868 -0.147183 -1.485393 8 1 0 0.297320 -1.077447 -0.047400 9 6 0 0.679391 1.026582 0.153686 10 1 0 0.600715 1.082295 1.241074 11 1 0 0.299490 1.972820 -0.238235 12 6 0 2.148528 0.959541 -0.216678 13 1 0 2.302965 0.812815 -1.284635 14 1 0 2.680205 1.848454 0.120458 15 6 0 -1.840624 -0.291301 1.477889 16 1 0 -1.464813 0.570762 2.029302 17 1 0 -1.327282 -1.180088 1.851424 18 1 0 -2.904433 -0.393506 1.689294 19 8 0 -2.249788 -1.232802 -0.703423 20 1 0 -1.820637 -2.045453 -0.430402 21 8 0 2.807545 -0.132996 0.465518 22 8 0 2.849313 -1.216785 -0.255389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090090 0.000000 3 H 1.773188 1.089568 0.000000 4 H 1.766502 1.089323 1.765335 0.000000 5 C 2.159101 1.521597 2.169293 2.148490 0.000000 6 C 2.734547 2.533942 2.855764 3.470200 1.535823 7 H 2.513903 2.760316 3.230089 3.709465 2.136778 8 H 3.720521 3.460054 3.840070 4.268941 2.143520 9 C 3.367871 3.106385 2.858169 4.131200 2.592609 10 H 3.989931 3.447267 3.041525 4.332911 2.841274 11 H 2.936502 2.803210 2.309694 3.844557 2.867760 12 C 4.555234 4.508693 4.281770 5.568334 3.939023 13 H 4.511211 4.715420 4.635147 5.794632 4.236934 14 H 5.199334 5.125449 4.686837 6.176442 4.748086 15 C 3.459420 2.508353 2.751661 2.756693 1.527285 16 H 3.772564 2.774536 2.570313 3.129490 2.181472 17 H 4.300470 3.462325 3.759482 3.754105 2.169000 18 H 3.748794 2.746735 3.086393 2.545670 2.153134 19 O 2.612255 2.338511 3.308141 2.540499 1.428086 20 H 3.486545 3.189761 4.066834 3.439021 1.958374 21 O 5.568898 5.394572 5.284436 6.383162 4.464364 22 O 5.747702 5.695254 5.823665 6.648296 4.612473 6 7 8 9 10 6 C 0.000000 7 H 1.092514 0.000000 8 H 1.093776 1.751165 0.000000 9 C 1.524148 2.150047 2.147872 0.000000 10 H 2.170109 3.064676 2.533121 1.091653 0.000000 11 H 2.160021 2.486919 3.056232 1.092380 1.752748 12 C 2.542399 2.783323 2.757707 1.516585 2.129750 13 H 2.766431 2.565687 3.021002 2.179554 3.057692 14 H 3.485855 3.756758 3.777197 2.163292 2.483356 15 C 2.535671 3.456078 2.741412 3.137006 2.811225 16 H 2.852637 3.849673 3.183457 2.885017 2.269224 17 H 2.747660 3.713134 2.501080 3.431974 3.034482 18 H 3.472963 4.264436 3.706090 4.149522 3.829485 19 O 2.398812 2.559457 2.634817 3.797307 4.155251 20 H 2.544576 2.790813 2.359972 4.003586 4.294134 21 O 3.069241 3.474804 2.730624 2.443543 2.636004 22 O 3.180220 3.341692 2.564243 3.147792 3.547021 11 12 13 14 15 11 H 0.000000 12 C 2.108588 0.000000 13 H 2.540567 1.088996 0.000000 14 H 2.410795 1.089269 1.785818 0.000000 15 C 3.556883 4.511042 5.100975 5.182573 0.000000 16 H 3.196914 4.272214 5.023637 4.738920 1.090158 17 H 4.117510 4.575622 5.194731 5.313028 1.092241 18 H 4.424928 5.567395 6.116900 6.218988 1.089416 19 O 4.122042 4.938469 5.024930 5.871775 2.410800 20 H 4.547350 4.982965 5.089549 5.976917 2.592108 21 O 3.349638 1.446835 2.052364 2.015298 4.759773 22 O 4.083561 2.286698 2.340325 3.092822 5.084907 16 17 18 19 20 16 H 0.000000 17 H 1.765228 0.000000 18 H 1.765764 1.769859 0.000000 19 O 3.367018 2.716806 2.618792 0.000000 20 H 3.608509 2.489776 2.897698 0.958704 0.000000 21 O 4.603666 4.484856 5.847409 5.305904 5.087262 22 O 5.198733 4.678029 6.129043 5.118771 4.746130 21 22 21 O 0.000000 22 O 1.302325 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 -2.171942 1.224381 -1.609919 2 6 0 -2.337703 1.105042 -0.539135 3 1 0 -1.990373 2.001543 -0.026490 4 1 0 -3.409046 1.007871 -0.367651 5 6 0 -1.623009 -0.136418 -0.026058 6 6 0 -0.132762 -0.135529 -0.397426 7 1 0 -0.064438 -0.140618 -1.487790 8 1 0 0.301802 -1.079241 -0.055507 9 6 0 0.688823 1.022876 0.155859 10 1 0 0.612577 1.073015 1.243691 11 1 0 0.310126 1.971980 -0.230253 12 6 0 2.157023 0.954648 -0.217990 13 1 0 2.308875 0.813233 -1.287033 14 1 0 2.691324 1.840629 0.122695 15 6 0 -1.831203 -0.296587 1.478469 16 1 0 -1.452368 0.561747 2.033619 17 1 0 -1.318981 -1.188429 1.846214 18 1 0 -2.894777 -0.397630 1.691604 19 8 0 -2.247022 -1.225680 -0.706900 20 1 0 -1.819041 -2.040678 -0.439086 21 8 0 2.815136 -0.142883 0.457025 22 8 0 2.853042 -1.222937 -0.269676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8955451 0.7781846 0.7254661 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 488.9834770561 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 = 488.9685623514 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000506 -0.000057 -0.000065 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044970542 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001642 -0.000002262 0.000016120 2 6 0.000012789 0.000031377 0.000001121 3 1 -0.000009765 -0.000010658 -0.000011064 4 1 0.000026718 -0.000005503 -0.000001796 5 6 -0.000007981 0.000018272 -0.000006265 6 6 -0.000009593 0.000005259 0.000004432 7 1 -0.000002851 0.000003125 0.000022093 8 1 -0.000015561 0.000020112 -0.000002103 9 6 -0.000017205 -0.000001703 -0.000002407 10 1 0.000003618 -0.000003956 -0.000025898 11 1 0.000008407 -0.000019028 0.000000828 12 6 0.000009344 -0.000014752 -0.000002452 13 1 -0.000003804 0.000005707 0.000033491 14 1 -0.000011862 -0.000011175 0.000002955 15 6 0.000001157 0.000011251 0.000018706 16 1 -0.000005950 -0.000014919 -0.000006642 17 1 -0.000009187 0.000011853 -0.000005835 18 1 0.000026568 0.000001577 -0.000008934 19 8 0.000005582 -0.000071332 0.000022520 20 1 -0.000010360 0.000021133 -0.000031132 21 8 0.000015746 0.000098873 0.000026239 22 8 -0.000004168 -0.000073250 -0.000043977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098873 RMS 0.000022839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085837 RMS 0.000015229 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= -5.21D-07 DEPred=-4.47D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 8.41D-03 DXMaxT set to 3.06D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00266 0.00295 0.00346 0.00417 0.00485 Eigenvalues --- 0.00664 0.01018 0.03294 0.03441 0.04148 Eigenvalues --- 0.04744 0.04809 0.04908 0.05367 0.05435 Eigenvalues --- 0.05530 0.05612 0.05710 0.06240 0.07087 Eigenvalues --- 0.08482 0.08812 0.11547 0.12274 0.12636 Eigenvalues --- 0.13723 0.15885 0.15961 0.16000 0.16000 Eigenvalues --- 0.16025 0.16044 0.16400 0.16979 0.17535 Eigenvalues --- 0.21107 0.22148 0.22722 0.26424 0.27828 Eigenvalues --- 0.29030 0.29267 0.29565 0.30368 0.33910 Eigenvalues --- 0.33958 0.34022 0.34057 0.34149 0.34231 Eigenvalues --- 0.34305 0.34354 0.34359 0.34375 0.34462 Eigenvalues --- 0.34753 0.37317 0.41324 0.51444 0.54259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.27287231D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14168 -0.13065 -0.01149 -0.00043 0.00089 Iteration 1 RMS(Cart)= 0.00040854 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00002 0.00000 -0.00004 -0.00004 2.05993 R2 2.05898 -0.00002 0.00000 -0.00004 -0.00004 2.05894 R3 2.05852 -0.00003 0.00000 -0.00007 -0.00006 2.05846 R4 2.87540 0.00000 -0.00002 0.00000 -0.00001 2.87539 R5 2.90229 -0.00003 0.00000 -0.00008 -0.00008 2.90220 R6 2.88615 -0.00001 -0.00004 0.00002 -0.00002 2.88613 R7 2.69869 0.00004 -0.00005 0.00003 -0.00003 2.69867 R8 2.06455 -0.00002 0.00000 -0.00005 -0.00005 2.06450 R9 2.06694 -0.00002 0.00000 -0.00006 -0.00007 2.06687 R10 2.88022 -0.00002 -0.00002 -0.00008 -0.00010 2.88012 R11 2.06292 -0.00003 0.00000 -0.00007 -0.00007 2.06285 R12 2.06430 -0.00002 -0.00001 -0.00005 -0.00006 2.06424 R13 2.86593 0.00000 0.00001 0.00005 0.00005 2.86598 R14 2.05790 -0.00003 -0.00001 -0.00008 -0.00009 2.05782 R15 2.05842 -0.00001 0.00000 -0.00003 -0.00003 2.05839 R16 2.73412 -0.00002 -0.00002 -0.00015 -0.00017 2.73395 R17 2.06010 -0.00002 0.00000 -0.00005 -0.00005 2.06005 R18 2.06404 -0.00002 0.00000 -0.00004 -0.00004 2.06399 R19 2.05870 -0.00003 0.00000 -0.00007 -0.00007 2.05863 R20 1.81169 -0.00003 0.00000 -0.00005 -0.00004 1.81165 R21 2.46104 0.00009 0.00008 0.00019 0.00027 2.46130 A1 1.90035 0.00000 0.00002 0.00001 0.00002 1.90037 A2 1.89015 0.00000 0.00000 0.00000 0.00001 1.89016 A3 1.92743 0.00000 -0.00002 0.00001 -0.00002 1.92741 A4 1.88898 0.00000 0.00001 0.00001 0.00002 1.88901 A5 1.94222 0.00001 -0.00001 0.00007 0.00007 1.94228 A6 1.91355 -0.00001 0.00000 -0.00010 -0.00010 1.91345 A7 1.95385 -0.00001 0.00005 -0.00014 -0.00010 1.95375 A8 1.93233 0.00000 -0.00001 -0.00003 -0.00004 1.93229 A9 1.83001 0.00001 0.00000 0.00020 0.00020 1.83021 A10 1.95038 0.00000 -0.00001 -0.00011 -0.00013 1.95025 A11 1.88510 0.00000 0.00001 0.00005 0.00006 1.88515 A12 1.90720 0.00000 -0.00003 0.00007 0.00003 1.90723 A13 1.87759 0.00000 0.00000 -0.00002 -0.00003 1.87757 A14 1.88539 0.00000 -0.00001 -0.00003 -0.00004 1.88535 A15 2.02162 -0.00001 0.00000 -0.00004 -0.00003 2.02159 A16 1.85785 0.00000 0.00001 0.00005 0.00006 1.85791 A17 1.90936 0.00000 0.00002 0.00000 0.00002 1.90937 A18 1.90510 0.00000 -0.00002 0.00005 0.00003 1.90513 A19 1.93799 -0.00001 0.00001 -0.00001 -0.00001 1.93799 A20 1.92321 -0.00001 0.00000 -0.00009 -0.00009 1.92312 A21 1.98032 0.00004 0.00000 0.00020 0.00020 1.98052 A22 1.86304 0.00001 0.00002 0.00003 0.00004 1.86308 A23 1.89160 -0.00001 0.00001 0.00001 0.00001 1.89161 A24 1.86248 -0.00001 -0.00003 -0.00014 -0.00017 1.86231 A25 1.96365 -0.00001 -0.00002 -0.00008 -0.00010 1.96355 A26 1.94032 -0.00001 -0.00002 -0.00013 -0.00015 1.94017 A27 1.93850 0.00004 0.00004 0.00028 0.00032 1.93882 A28 1.92225 0.00001 0.00000 -0.00003 -0.00003 1.92221 A29 1.87137 -0.00001 0.00001 0.00005 0.00006 1.87143 A30 1.82138 -0.00001 0.00000 -0.00008 -0.00009 1.82129 A31 1.95165 0.00001 -0.00003 0.00005 0.00002 1.95166 A32 1.93197 0.00000 -0.00003 -0.00003 -0.00006 1.93191 A33 1.91297 -0.00001 0.00001 -0.00005 -0.00004 1.91293 A34 1.88438 0.00000 0.00002 0.00003 0.00005 1.88443 A35 1.88879 0.00000 0.00002 0.00002 0.00004 1.88883 A36 1.89256 0.00000 0.00001 -0.00002 -0.00002 1.89254 A37 1.89670 0.00003 -0.00006 0.00018 0.00012 1.89682 A38 1.96277 0.00000 -0.00002 -0.00001 -0.00003 1.96274 D1 0.93572 0.00000 -0.00013 -0.00006 -0.00019 0.93554 D2 3.12460 0.00000 -0.00012 -0.00034 -0.00046 3.12415 D3 -1.10372 0.00000 -0.00017 -0.00016 -0.00032 -1.10404 D4 -1.17694 0.00000 -0.00013 -0.00012 -0.00025 -1.17718 D5 1.01194 -0.00001 -0.00012 -0.00040 -0.00052 1.01142 D6 3.06680 0.00000 -0.00017 -0.00022 -0.00039 3.06642 D7 3.01709 0.00000 -0.00014 -0.00011 -0.00025 3.01684 D8 -1.07722 -0.00001 -0.00013 -0.00039 -0.00052 -1.07774 D9 0.97764 0.00000 -0.00017 -0.00022 -0.00039 0.97725 D10 -1.08067 0.00000 0.00021 -0.00033 -0.00012 -1.08079 D11 -3.07985 0.00000 0.00020 -0.00036 -0.00016 -3.08001 D12 1.06107 -0.00001 0.00023 -0.00037 -0.00014 1.06093 D13 3.02361 0.00000 0.00019 -0.00009 0.00010 3.02371 D14 1.02442 0.00000 0.00018 -0.00012 0.00006 1.02448 D15 -1.11784 0.00000 0.00022 -0.00014 0.00008 -1.11776 D16 0.92531 0.00000 0.00023 -0.00013 0.00010 0.92541 D17 -1.07388 0.00000 0.00023 -0.00016 0.00006 -1.07382 D18 3.06704 0.00000 0.00026 -0.00018 0.00008 3.06712 D19 -1.04085 0.00001 -0.00007 0.00003 -0.00004 -1.04089 D20 3.14049 0.00001 -0.00006 -0.00002 -0.00008 3.14040 D21 1.05370 0.00001 -0.00006 0.00005 0.00000 1.05369 D22 1.14998 0.00000 -0.00003 -0.00027 -0.00029 1.14969 D23 -0.95187 -0.00001 -0.00001 -0.00032 -0.00034 -0.95220 D24 -3.03866 0.00000 -0.00001 -0.00024 -0.00025 -3.03891 D25 -3.04790 -0.00001 -0.00004 -0.00024 -0.00028 -3.04818 D26 1.13344 -0.00001 -0.00003 -0.00029 -0.00032 1.13312 D27 -0.95335 0.00000 -0.00003 -0.00021 -0.00024 -0.95359 D28 3.11573 -0.00002 -0.00014 -0.00139 -0.00153 3.11419 D29 1.02964 -0.00001 -0.00020 -0.00136 -0.00155 1.02808 D30 -1.09556 -0.00001 -0.00017 -0.00129 -0.00146 -1.09701 D31 0.98404 0.00000 -0.00009 0.00040 0.00030 0.98434 D32 -1.07645 0.00000 -0.00011 0.00043 0.00031 -1.07613 D33 3.11965 0.00000 -0.00008 0.00054 0.00047 3.12012 D34 3.10893 0.00000 -0.00008 0.00034 0.00026 3.10919 D35 1.04844 0.00000 -0.00010 0.00037 0.00027 1.04871 D36 -1.03864 0.00000 -0.00006 0.00048 0.00042 -1.03822 D37 -1.14779 0.00000 -0.00006 0.00043 0.00036 -1.14743 D38 3.07490 0.00000 -0.00009 0.00046 0.00037 3.07528 D39 0.98782 0.00001 -0.00005 0.00057 0.00052 0.98834 D40 0.89161 0.00000 0.00003 0.00004 0.00007 0.89168 D41 3.05694 0.00000 -0.00001 -0.00015 -0.00016 3.05678 D42 -1.20633 0.00000 0.00000 -0.00016 -0.00017 -1.20650 D43 3.05273 0.00001 0.00004 0.00018 0.00021 3.05294 D44 -1.06512 0.00000 0.00000 -0.00002 -0.00002 -1.06514 D45 0.95479 0.00000 0.00001 -0.00003 -0.00002 0.95477 D46 -1.22979 0.00000 0.00005 0.00014 0.00018 -1.22961 D47 0.93554 0.00000 0.00001 -0.00006 -0.00005 0.93549 D48 2.95545 0.00000 0.00002 -0.00007 -0.00005 2.95540 D49 1.64707 0.00000 -0.00018 -0.00110 -0.00128 1.64580 D50 -0.50478 -0.00001 -0.00019 -0.00121 -0.00139 -0.50617 D51 -2.54388 -0.00001 -0.00019 -0.00115 -0.00134 -2.54522 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-9.135414D-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) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5216 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5358 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5273 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4281 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0938 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5241 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0917 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0924 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5166 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4468 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0922 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9587 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3023 -DE/DX = 0.0001 ! ! A1 A(1,2,3) 108.882 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2976 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4336 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.2307 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2807 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6385 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.9473 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7143 -DE/DX = 0.0 ! ! A9 A(2,5,19) 104.8517 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7485 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0081 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.2744 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5782 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.0247 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.8305 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4467 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.398 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1543 -DE/DX = 0.0 ! ! A19 A(6,9,10) 111.0389 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.192 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.4638 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7444 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.3805 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.7124 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.5089 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1723 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.0678 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.1365 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.2213 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.3572 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.8211 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.6938 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.6051 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.967 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.2196 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4355 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.6729 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.4583 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.6131 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.0265 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.2386 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -67.4335 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 57.98 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 175.7149 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 172.8664 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -61.7202 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.0147 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -61.9178 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -176.4626 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 60.7948 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 173.2398 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 58.6951 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -64.0476 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.0161 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -61.5287 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 175.7287 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -59.6364 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 179.9366 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 60.3724 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 65.889 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -54.5381 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -174.1023 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -174.6316 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 64.9413 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -54.6228 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 178.518 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 58.9938 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -62.7709 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 56.3813 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -61.676 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.743 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 178.1287 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 60.0714 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.5096 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -65.7636 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 176.1791 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.598 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.0854 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.1499 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -69.1178 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.9086 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.027 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 54.7054 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.4619 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.6025 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 169.3349 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 94.3704 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -28.9218 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -145.7536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.178022 1.212617 -1.619203 2 6 0 -2.345813 1.098572 -0.548159 3 1 0 -2.001497 1.998510 -0.039517 4 1 0 -3.417309 1.000003 -0.378440 5 6 0 -1.629562 -0.138624 -0.027017 6 6 0 -0.138530 -0.136489 -0.395219 7 1 0 -0.067868 -0.147183 -1.485393 8 1 0 0.297320 -1.077447 -0.047400 9 6 0 0.679391 1.026582 0.153686 10 1 0 0.600715 1.082295 1.241074 11 1 0 0.299490 1.972820 -0.238235 12 6 0 2.148528 0.959541 -0.216678 13 1 0 2.302965 0.812815 -1.284635 14 1 0 2.680205 1.848454 0.120458 15 6 0 -1.840624 -0.291301 1.477889 16 1 0 -1.464813 0.570762 2.029302 17 1 0 -1.327282 -1.180088 1.851424 18 1 0 -2.904433 -0.393506 1.689294 19 8 0 -2.249788 -1.232802 -0.703423 20 1 0 -1.820637 -2.045453 -0.430402 21 8 0 2.807545 -0.132996 0.465518 22 8 0 2.849313 -1.216785 -0.255389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090090 0.000000 3 H 1.773188 1.089568 0.000000 4 H 1.766502 1.089323 1.765335 0.000000 5 C 2.159101 1.521597 2.169293 2.148490 0.000000 6 C 2.734547 2.533942 2.855764 3.470200 1.535823 7 H 2.513903 2.760316 3.230089 3.709465 2.136778 8 H 3.720521 3.460054 3.840070 4.268941 2.143520 9 C 3.367871 3.106385 2.858169 4.131200 2.592609 10 H 3.989931 3.447267 3.041525 4.332911 2.841274 11 H 2.936502 2.803210 2.309694 3.844557 2.867760 12 C 4.555234 4.508693 4.281770 5.568334 3.939023 13 H 4.511211 4.715420 4.635147 5.794632 4.236934 14 H 5.199334 5.125449 4.686837 6.176442 4.748086 15 C 3.459420 2.508353 2.751661 2.756693 1.527285 16 H 3.772564 2.774536 2.570313 3.129490 2.181472 17 H 4.300470 3.462325 3.759482 3.754105 2.169000 18 H 3.748794 2.746735 3.086393 2.545670 2.153134 19 O 2.612255 2.338511 3.308141 2.540499 1.428086 20 H 3.486545 3.189761 4.066834 3.439021 1.958374 21 O 5.568898 5.394572 5.284436 6.383162 4.464364 22 O 5.747702 5.695254 5.823665 6.648296 4.612473 6 7 8 9 10 6 C 0.000000 7 H 1.092514 0.000000 8 H 1.093776 1.751165 0.000000 9 C 1.524148 2.150047 2.147872 0.000000 10 H 2.170109 3.064676 2.533121 1.091653 0.000000 11 H 2.160021 2.486919 3.056232 1.092380 1.752748 12 C 2.542399 2.783323 2.757707 1.516585 2.129750 13 H 2.766431 2.565687 3.021002 2.179554 3.057692 14 H 3.485855 3.756758 3.777197 2.163292 2.483356 15 C 2.535671 3.456078 2.741412 3.137006 2.811225 16 H 2.852637 3.849673 3.183457 2.885017 2.269224 17 H 2.747660 3.713134 2.501080 3.431974 3.034482 18 H 3.472963 4.264436 3.706090 4.149522 3.829485 19 O 2.398812 2.559457 2.634817 3.797307 4.155251 20 H 2.544576 2.790813 2.359972 4.003586 4.294134 21 O 3.069241 3.474804 2.730624 2.443543 2.636004 22 O 3.180220 3.341692 2.564243 3.147792 3.547021 11 12 13 14 15 11 H 0.000000 12 C 2.108588 0.000000 13 H 2.540567 1.088996 0.000000 14 H 2.410795 1.089269 1.785818 0.000000 15 C 3.556883 4.511042 5.100975 5.182573 0.000000 16 H 3.196914 4.272214 5.023637 4.738920 1.090158 17 H 4.117510 4.575622 5.194731 5.313028 1.092241 18 H 4.424928 5.567395 6.116900 6.218988 1.089416 19 O 4.122042 4.938469 5.024930 5.871775 2.410800 20 H 4.547350 4.982965 5.089549 5.976917 2.592108 21 O 3.349638 1.446835 2.052364 2.015298 4.759773 22 O 4.083561 2.286698 2.340325 3.092822 5.084907 16 17 18 19 20 16 H 0.000000 17 H 1.765228 0.000000 18 H 1.765764 1.769859 0.000000 19 O 3.367018 2.716806 2.618792 0.000000 20 H 3.608509 2.489776 2.897698 0.958704 0.000000 21 O 4.603666 4.484856 5.847409 5.305904 5.087262 22 O 5.198733 4.678029 6.129043 5.118771 4.746130 21 22 21 O 0.000000 22 O 1.302325 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 -2.171942 1.224381 -1.609919 2 6 0 -2.337703 1.105042 -0.539135 3 1 0 -1.990373 2.001543 -0.026490 4 1 0 -3.409046 1.007871 -0.367651 5 6 0 -1.623009 -0.136418 -0.026058 6 6 0 -0.132762 -0.135529 -0.397426 7 1 0 -0.064438 -0.140618 -1.487790 8 1 0 0.301802 -1.079241 -0.055507 9 6 0 0.688823 1.022876 0.155859 10 1 0 0.612577 1.073015 1.243691 11 1 0 0.310126 1.971980 -0.230253 12 6 0 2.157023 0.954648 -0.217990 13 1 0 2.308875 0.813233 -1.287033 14 1 0 2.691324 1.840629 0.122695 15 6 0 -1.831203 -0.296587 1.478469 16 1 0 -1.452368 0.561747 2.033619 17 1 0 -1.318981 -1.188429 1.846214 18 1 0 -2.894777 -0.397630 1.691604 19 8 0 -2.247022 -1.225680 -0.706900 20 1 0 -1.819041 -2.040678 -0.439086 21 8 0 2.815136 -0.142883 0.457025 22 8 0 2.853042 -1.222937 -0.269676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8955451 0.7781846 0.7254661 ********************************************************************** 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 -- -19.37663 -19.32372 -19.25037 -10.35601 -10.34929 Alpha occ. eigenvalues -- -10.30509 -10.28853 -10.27783 -10.27492 -1.31009 Alpha occ. eigenvalues -- -1.12931 -0.99339 -0.91513 -0.86343 -0.79645 Alpha occ. eigenvalues -- -0.78641 -0.72019 -0.66509 -0.62620 -0.61715 Alpha occ. eigenvalues -- -0.59141 -0.58334 -0.55536 -0.54547 -0.52631 Alpha occ. eigenvalues -- -0.50453 -0.49104 -0.47962 -0.46780 -0.46499 Alpha occ. eigenvalues -- -0.44430 -0.43565 -0.42947 -0.40634 -0.37064 Alpha occ. eigenvalues -- -0.36944 -0.35529 Alpha virt. eigenvalues -- 0.02629 0.03377 0.03835 0.04007 0.05200 Alpha virt. eigenvalues -- 0.05379 0.05682 0.05900 0.06418 0.07900 Alpha virt. eigenvalues -- 0.07993 0.08181 0.08656 0.10126 0.10520 Alpha virt. eigenvalues -- 0.10909 0.11455 0.11808 0.11947 0.12192 Alpha virt. eigenvalues -- 0.12891 0.13420 0.13795 0.14150 0.14590 Alpha virt. eigenvalues -- 0.14638 0.14890 0.15355 0.15716 0.16302 Alpha virt. eigenvalues -- 0.17165 0.17391 0.17941 0.18527 0.18898 Alpha virt. eigenvalues -- 0.19298 0.19909 0.20568 0.21024 0.21333 Alpha virt. eigenvalues -- 0.21849 0.22939 0.23035 0.23717 0.23904 Alpha virt. eigenvalues -- 0.25053 0.25223 0.25420 0.25841 0.26388 Alpha virt. eigenvalues -- 0.26827 0.27411 0.27800 0.28356 0.28676 Alpha virt. eigenvalues -- 0.28977 0.29591 0.30051 0.30366 0.30789 Alpha virt. eigenvalues -- 0.31178 0.31597 0.32399 0.32732 0.33143 Alpha virt. eigenvalues -- 0.33445 0.34180 0.34539 0.35191 0.35343 Alpha virt. eigenvalues -- 0.35480 0.36505 0.37094 0.37356 0.37458 Alpha virt. eigenvalues -- 0.38007 0.38220 0.38592 0.38848 0.39630 Alpha virt. eigenvalues -- 0.40051 0.40781 0.41276 0.41521 0.42110 Alpha virt. eigenvalues -- 0.42384 0.42726 0.43208 0.43989 0.44222 Alpha virt. eigenvalues -- 0.44357 0.45277 0.45512 0.46039 0.46531 Alpha virt. eigenvalues -- 0.47147 0.47398 0.48068 0.48539 0.48882 Alpha virt. eigenvalues -- 0.49406 0.50067 0.50474 0.51181 0.51646 Alpha virt. eigenvalues -- 0.51937 0.52486 0.53091 0.53189 0.53707 Alpha virt. eigenvalues -- 0.54089 0.54726 0.54823 0.55547 0.56158 Alpha virt. eigenvalues -- 0.57032 0.57550 0.57972 0.58061 0.58895 Alpha virt. eigenvalues -- 0.59015 0.60612 0.60789 0.61092 0.61830 Alpha virt. eigenvalues -- 0.62186 0.62354 0.62734 0.63260 0.64315 Alpha virt. eigenvalues -- 0.65427 0.66145 0.66681 0.67601 0.67939 Alpha virt. eigenvalues -- 0.68328 0.69059 0.70127 0.71026 0.71979 Alpha virt. eigenvalues -- 0.72013 0.72979 0.73555 0.74444 0.74860 Alpha virt. eigenvalues -- 0.76064 0.76246 0.76935 0.77166 0.78025 Alpha virt. eigenvalues -- 0.78907 0.79609 0.80303 0.80722 0.81310 Alpha virt. eigenvalues -- 0.81571 0.81942 0.83084 0.83528 0.83991 Alpha virt. eigenvalues -- 0.84579 0.85052 0.85716 0.85973 0.86213 Alpha virt. eigenvalues -- 0.87058 0.87733 0.88594 0.89159 0.89859 Alpha virt. eigenvalues -- 0.90547 0.91164 0.91354 0.91755 0.92109 Alpha virt. eigenvalues -- 0.92477 0.93173 0.93481 0.94191 0.95070 Alpha virt. eigenvalues -- 0.95169 0.95703 0.97083 0.97572 0.98604 Alpha virt. eigenvalues -- 0.98829 0.99649 0.99914 1.00710 1.01252 Alpha virt. eigenvalues -- 1.01589 1.01932 1.03100 1.03549 1.03951 Alpha virt. eigenvalues -- 1.04429 1.04763 1.05810 1.06651 1.07390 Alpha virt. eigenvalues -- 1.07759 1.08002 1.08654 1.09664 1.09914 Alpha virt. eigenvalues -- 1.10443 1.11462 1.11937 1.12330 1.12946 Alpha virt. eigenvalues -- 1.13972 1.14499 1.15504 1.16788 1.17299 Alpha virt. eigenvalues -- 1.17491 1.18063 1.18525 1.19035 1.19678 Alpha virt. eigenvalues -- 1.20620 1.21444 1.22027 1.22642 1.23322 Alpha virt. eigenvalues -- 1.24059 1.24948 1.26030 1.26550 1.26800 Alpha virt. eigenvalues -- 1.27559 1.28210 1.29444 1.30430 1.30508 Alpha virt. eigenvalues -- 1.31651 1.32576 1.33624 1.33913 1.35247 Alpha virt. eigenvalues -- 1.36389 1.36546 1.36733 1.38491 1.38695 Alpha virt. eigenvalues -- 1.39349 1.40489 1.41306 1.41780 1.42451 Alpha virt. eigenvalues -- 1.42577 1.43054 1.44308 1.45240 1.46379 Alpha virt. eigenvalues -- 1.46759 1.47139 1.47700 1.48390 1.49471 Alpha virt. eigenvalues -- 1.50249 1.50718 1.51488 1.52351 1.53051 Alpha virt. eigenvalues -- 1.53949 1.54293 1.55126 1.55876 1.56940 Alpha virt. eigenvalues -- 1.57936 1.58396 1.59172 1.59793 1.60220 Alpha virt. eigenvalues -- 1.60872 1.61213 1.62003 1.62670 1.62828 Alpha virt. eigenvalues -- 1.63824 1.63850 1.64302 1.64916 1.66199 Alpha virt. eigenvalues -- 1.66754 1.67506 1.68326 1.68395 1.69125 Alpha virt. eigenvalues -- 1.69702 1.70620 1.70872 1.72833 1.73117 Alpha virt. eigenvalues -- 1.73515 1.74249 1.75815 1.76161 1.76603 Alpha virt. eigenvalues -- 1.77478 1.78021 1.78648 1.79682 1.80986 Alpha virt. eigenvalues -- 1.81943 1.82821 1.83098 1.83985 1.84708 Alpha virt. eigenvalues -- 1.85109 1.85853 1.87388 1.87905 1.88638 Alpha virt. eigenvalues -- 1.89971 1.90691 1.91470 1.91864 1.92328 Alpha virt. eigenvalues -- 1.93494 1.94843 1.95160 1.96224 1.97163 Alpha virt. eigenvalues -- 1.98386 1.99152 1.99893 2.00263 2.01265 Alpha virt. eigenvalues -- 2.02140 2.02277 2.04264 2.04887 2.05506 Alpha virt. eigenvalues -- 2.06335 2.07417 2.09205 2.09923 2.10437 Alpha virt. eigenvalues -- 2.12566 2.13297 2.13727 2.14597 2.15447 Alpha virt. eigenvalues -- 2.16061 2.16944 2.17865 2.18124 2.19490 Alpha virt. eigenvalues -- 2.20394 2.21248 2.22240 2.22835 2.23771 Alpha virt. eigenvalues -- 2.24933 2.25089 2.26347 2.26970 2.29517 Alpha virt. eigenvalues -- 2.30309 2.30914 2.32913 2.33354 2.35151 Alpha virt. eigenvalues -- 2.36093 2.36445 2.37874 2.38870 2.40646 Alpha virt. eigenvalues -- 2.41755 2.43250 2.44903 2.45295 2.46279 Alpha virt. eigenvalues -- 2.47682 2.48270 2.49319 2.50261 2.51393 Alpha virt. eigenvalues -- 2.52742 2.55129 2.56057 2.58959 2.60911 Alpha virt. eigenvalues -- 2.63054 2.63352 2.64803 2.67055 2.68407 Alpha virt. eigenvalues -- 2.73419 2.74289 2.75641 2.76763 2.78681 Alpha virt. eigenvalues -- 2.79853 2.81645 2.83007 2.86227 2.87560 Alpha virt. eigenvalues -- 2.88210 2.91440 2.94641 2.94929 2.97391 Alpha virt. eigenvalues -- 2.99151 3.00108 3.02878 3.02929 3.05945 Alpha virt. eigenvalues -- 3.08961 3.10534 3.13955 3.16008 3.19829 Alpha virt. eigenvalues -- 3.22512 3.25391 3.26466 3.29748 3.29958 Alpha virt. eigenvalues -- 3.31648 3.32004 3.32748 3.34917 3.35748 Alpha virt. eigenvalues -- 3.37244 3.38254 3.39900 3.41534 3.42148 Alpha virt. eigenvalues -- 3.43424 3.45373 3.46995 3.48443 3.48867 Alpha virt. eigenvalues -- 3.49866 3.50686 3.51189 3.52967 3.53556 Alpha virt. eigenvalues -- 3.53991 3.55578 3.57551 3.57737 3.59446 Alpha virt. eigenvalues -- 3.60162 3.61924 3.62189 3.62907 3.63580 Alpha virt. eigenvalues -- 3.64748 3.66633 3.67229 3.69008 3.70071 Alpha virt. eigenvalues -- 3.70986 3.71331 3.72083 3.74113 3.75667 Alpha virt. eigenvalues -- 3.76307 3.76860 3.77628 3.78364 3.80160 Alpha virt. eigenvalues -- 3.81477 3.82901 3.82963 3.83578 3.84334 Alpha virt. eigenvalues -- 3.86165 3.86524 3.88365 3.89680 3.90336 Alpha virt. eigenvalues -- 3.91764 3.92359 3.93371 3.94657 3.96440 Alpha virt. eigenvalues -- 3.97102 3.97602 3.99484 4.01894 4.02734 Alpha virt. eigenvalues -- 4.03168 4.05116 4.05852 4.08079 4.08799 Alpha virt. eigenvalues -- 4.09093 4.10315 4.10750 4.13039 4.14108 Alpha virt. eigenvalues -- 4.14633 4.15451 4.17035 4.18534 4.19199 Alpha virt. eigenvalues -- 4.22193 4.22586 4.23633 4.24866 4.25772 Alpha virt. eigenvalues -- 4.26463 4.27805 4.30461 4.31529 4.32504 Alpha virt. eigenvalues -- 4.33407 4.36364 4.38706 4.39591 4.40868 Alpha virt. eigenvalues -- 4.42827 4.43392 4.45306 4.46104 4.47794 Alpha virt. eigenvalues -- 4.48617 4.49491 4.51348 4.52198 4.54644 Alpha virt. eigenvalues -- 4.55226 4.57189 4.57204 4.58621 4.60507 Alpha virt. eigenvalues -- 4.61559 4.63040 4.63611 4.66073 4.67386 Alpha virt. eigenvalues -- 4.67596 4.69136 4.70086 4.70192 4.71404 Alpha virt. eigenvalues -- 4.72879 4.73858 4.76706 4.79540 4.80010 Alpha virt. eigenvalues -- 4.82739 4.83704 4.85800 4.86376 4.88860 Alpha virt. eigenvalues -- 4.89956 4.90447 4.91346 4.93265 4.95204 Alpha virt. eigenvalues -- 4.97956 4.99125 5.00163 5.01599 5.03794 Alpha virt. eigenvalues -- 5.05303 5.06009 5.08803 5.09508 5.11372 Alpha virt. eigenvalues -- 5.11923 5.13804 5.14157 5.15938 5.16999 Alpha virt. eigenvalues -- 5.18047 5.19309 5.20872 5.21188 5.22480 Alpha virt. eigenvalues -- 5.25985 5.26731 5.29549 5.30628 5.31827 Alpha virt. eigenvalues -- 5.32847 5.32933 5.35578 5.36919 5.38147 Alpha virt. eigenvalues -- 5.38555 5.39803 5.42293 5.43572 5.45471 Alpha virt. eigenvalues -- 5.46252 5.48677 5.49953 5.53507 5.54648 Alpha virt. eigenvalues -- 5.56060 5.58380 5.61642 5.62475 5.63914 Alpha virt. eigenvalues -- 5.64655 5.69127 5.70774 5.74206 5.79754 Alpha virt. eigenvalues -- 5.83353 5.84481 5.87207 5.88916 5.89432 Alpha virt. eigenvalues -- 5.91739 5.93061 5.94885 5.96185 5.97705 Alpha virt. eigenvalues -- 5.98259 6.02221 6.05456 6.08354 6.11761 Alpha virt. eigenvalues -- 6.12991 6.16251 6.18553 6.19655 6.23698 Alpha virt. eigenvalues -- 6.30077 6.32547 6.38541 6.43726 6.48214 Alpha virt. eigenvalues -- 6.52725 6.53981 6.57904 6.59610 6.60980 Alpha virt. eigenvalues -- 6.64184 6.64753 6.66708 6.68706 6.69244 Alpha virt. eigenvalues -- 6.70069 6.73104 6.78871 6.79562 6.80847 Alpha virt. eigenvalues -- 6.81676 6.88530 6.93388 6.97473 7.06204 Alpha virt. eigenvalues -- 7.07143 7.12617 7.16031 7.19046 7.21371 Alpha virt. eigenvalues -- 7.23495 7.26488 7.34187 7.36336 7.46133 Alpha virt. eigenvalues -- 7.55681 7.65089 7.78037 7.87259 7.96371 Alpha virt. eigenvalues -- 8.25294 8.33007 13.41580 14.74835 16.65745 Alpha virt. eigenvalues -- 17.36743 17.58187 17.75128 18.07877 18.38991 Alpha virt. eigenvalues -- 19.56399 Beta occ. eigenvalues -- -19.36763 -19.30693 -19.25037 -10.35631 -10.34925 Beta occ. eigenvalues -- -10.30477 -10.28852 -10.27784 -10.27492 -1.28169 Beta occ. eigenvalues -- -1.12929 -0.96556 -0.91032 -0.85721 -0.79644 Beta occ. eigenvalues -- -0.78023 -0.71523 -0.66470 -0.60793 -0.60545 Beta occ. eigenvalues -- -0.58562 -0.56533 -0.54324 -0.53242 -0.52505 Beta occ. eigenvalues -- -0.50070 -0.48008 -0.46788 -0.46611 -0.45146 Beta occ. eigenvalues -- -0.44372 -0.43405 -0.42843 -0.40413 -0.36076 Beta occ. eigenvalues -- -0.35076 Beta virt. eigenvalues -- -0.03287 0.02678 0.03411 0.03850 0.04023 Beta virt. eigenvalues -- 0.05243 0.05402 0.05695 0.05915 0.06453 Beta virt. eigenvalues -- 0.07927 0.08009 0.08237 0.08677 0.10139 Beta virt. eigenvalues -- 0.10556 0.10943 0.11499 0.11818 0.11981 Beta virt. eigenvalues -- 0.12200 0.12978 0.13451 0.13821 0.14246 Beta virt. eigenvalues -- 0.14635 0.14729 0.14921 0.15670 0.15752 Beta virt. eigenvalues -- 0.16367 0.17184 0.17415 0.18006 0.18591 Beta virt. eigenvalues -- 0.18906 0.19452 0.19934 0.20673 0.21022 Beta virt. eigenvalues -- 0.21533 0.21982 0.23024 0.23287 0.23751 Beta virt. eigenvalues -- 0.24064 0.25104 0.25274 0.25668 0.25949 Beta virt. eigenvalues -- 0.26502 0.26967 0.27505 0.27841 0.28369 Beta virt. eigenvalues -- 0.28747 0.29063 0.29790 0.30092 0.30518 Beta virt. eigenvalues -- 0.30821 0.31210 0.31721 0.32445 0.32770 Beta virt. eigenvalues -- 0.33204 0.33496 0.34185 0.34622 0.35254 Beta virt. eigenvalues -- 0.35387 0.35512 0.36550 0.37147 0.37415 Beta virt. eigenvalues -- 0.37461 0.38016 0.38284 0.38599 0.38933 Beta virt. eigenvalues -- 0.39667 0.40072 0.40783 0.41323 0.41571 Beta virt. eigenvalues -- 0.42138 0.42420 0.42754 0.43222 0.44012 Beta virt. eigenvalues -- 0.44256 0.44404 0.45296 0.45558 0.46061 Beta virt. eigenvalues -- 0.46561 0.47199 0.47407 0.48114 0.48586 Beta virt. eigenvalues -- 0.48955 0.49435 0.50084 0.50476 0.51218 Beta virt. eigenvalues -- 0.51668 0.51973 0.52506 0.53125 0.53219 Beta virt. eigenvalues -- 0.53731 0.54114 0.54738 0.54854 0.55636 Beta virt. eigenvalues -- 0.56190 0.57082 0.57613 0.58038 0.58117 Beta virt. eigenvalues -- 0.58968 0.59073 0.60652 0.60828 0.61105 Beta virt. eigenvalues -- 0.61851 0.62322 0.62419 0.62757 0.63314 Beta virt. eigenvalues -- 0.64391 0.65449 0.66165 0.66730 0.67671 Beta virt. eigenvalues -- 0.68010 0.68372 0.69096 0.70171 0.71090 Beta virt. eigenvalues -- 0.71966 0.72040 0.73017 0.73602 0.74516 Beta virt. eigenvalues -- 0.74878 0.76115 0.76378 0.76960 0.77245 Beta virt. eigenvalues -- 0.78075 0.79046 0.79675 0.80395 0.80735 Beta virt. eigenvalues -- 0.81452 0.81609 0.82000 0.83144 0.83697 Beta virt. eigenvalues -- 0.84134 0.84669 0.85112 0.85774 0.86046 Beta virt. eigenvalues -- 0.86314 0.87087 0.87784 0.88683 0.89303 Beta virt. eigenvalues -- 0.89909 0.90586 0.91191 0.91423 0.91774 Beta virt. eigenvalues -- 0.92255 0.92604 0.93262 0.93515 0.94232 Beta virt. eigenvalues -- 0.95107 0.95340 0.95844 0.97128 0.97657 Beta virt. eigenvalues -- 0.98672 0.98934 0.99812 1.00059 1.00798 Beta virt. eigenvalues -- 1.01322 1.01676 1.02052 1.03137 1.03600 Beta virt. eigenvalues -- 1.04013 1.04500 1.04869 1.06046 1.06663 Beta virt. eigenvalues -- 1.07517 1.07807 1.08060 1.08760 1.09683 Beta virt. eigenvalues -- 1.09993 1.10501 1.11566 1.12086 1.12382 Beta virt. eigenvalues -- 1.12978 1.13979 1.14575 1.15534 1.16814 Beta virt. eigenvalues -- 1.17342 1.17489 1.18191 1.18561 1.19059 Beta virt. eigenvalues -- 1.19719 1.20666 1.21574 1.22044 1.22674 Beta virt. eigenvalues -- 1.23346 1.24113 1.25059 1.26059 1.26562 Beta virt. eigenvalues -- 1.26952 1.27607 1.28252 1.29623 1.30458 Beta virt. eigenvalues -- 1.30567 1.31673 1.32595 1.33686 1.34084 Beta virt. eigenvalues -- 1.35286 1.36406 1.36598 1.36762 1.38551 Beta virt. eigenvalues -- 1.38816 1.39387 1.40573 1.41315 1.41804 Beta virt. eigenvalues -- 1.42513 1.42610 1.43089 1.44364 1.45270 Beta virt. eigenvalues -- 1.46410 1.46849 1.47310 1.47767 1.48468 Beta virt. eigenvalues -- 1.49551 1.50269 1.50754 1.51569 1.52394 Beta virt. eigenvalues -- 1.53226 1.54033 1.54333 1.55202 1.55948 Beta virt. eigenvalues -- 1.57036 1.58003 1.58445 1.59212 1.59850 Beta virt. eigenvalues -- 1.60310 1.60974 1.61262 1.62118 1.62702 Beta virt. eigenvalues -- 1.62855 1.63858 1.63892 1.64376 1.65072 Beta virt. eigenvalues -- 1.66322 1.66798 1.67547 1.68353 1.68433 Beta virt. eigenvalues -- 1.69188 1.69750 1.70649 1.70920 1.72876 Beta virt. eigenvalues -- 1.73156 1.73602 1.74300 1.75883 1.76226 Beta virt. eigenvalues -- 1.76643 1.77547 1.78151 1.78770 1.79725 Beta virt. eigenvalues -- 1.81083 1.81982 1.82867 1.83127 1.84039 Beta virt. eigenvalues -- 1.84769 1.85146 1.85908 1.87428 1.88016 Beta virt. eigenvalues -- 1.88740 1.90045 1.90750 1.91548 1.92019 Beta virt. eigenvalues -- 1.92440 1.93668 1.94890 1.95239 1.96492 Beta virt. eigenvalues -- 1.97320 1.98455 1.99251 1.99951 2.00537 Beta virt. eigenvalues -- 2.01477 2.02276 2.02392 2.04480 2.05041 Beta virt. eigenvalues -- 2.05680 2.06577 2.07737 2.09303 2.10087 Beta virt. eigenvalues -- 2.10669 2.12763 2.13653 2.14022 2.14928 Beta virt. eigenvalues -- 2.15657 2.16462 2.17077 2.18161 2.18558 Beta virt. eigenvalues -- 2.20006 2.20576 2.21685 2.22459 2.23044 Beta virt. eigenvalues -- 2.24000 2.25156 2.25469 2.26573 2.27301 Beta virt. eigenvalues -- 2.30099 2.30357 2.31316 2.32992 2.33877 Beta virt. eigenvalues -- 2.35525 2.36453 2.36815 2.37962 2.39009 Beta virt. eigenvalues -- 2.40877 2.41975 2.43510 2.45065 2.45832 Beta virt. eigenvalues -- 2.46582 2.47878 2.48501 2.49529 2.50463 Beta virt. eigenvalues -- 2.51915 2.53018 2.55439 2.56222 2.59294 Beta virt. eigenvalues -- 2.61052 2.63177 2.63537 2.64931 2.67242 Beta virt. eigenvalues -- 2.68529 2.73757 2.74555 2.75909 2.77259 Beta virt. eigenvalues -- 2.78998 2.80131 2.81870 2.83358 2.86436 Beta virt. eigenvalues -- 2.87712 2.88427 2.91760 2.94723 2.95470 Beta virt. eigenvalues -- 2.97608 2.99319 3.00365 3.02957 3.03328 Beta virt. eigenvalues -- 3.06027 3.09039 3.10586 3.14125 3.16367 Beta virt. eigenvalues -- 3.20007 3.23080 3.25564 3.26653 3.29926 Beta virt. eigenvalues -- 3.30153 3.31707 3.32549 3.33065 3.35801 Beta virt. eigenvalues -- 3.35962 3.37370 3.38431 3.39923 3.41582 Beta virt. eigenvalues -- 3.42216 3.43476 3.45513 3.47129 3.48479 Beta virt. eigenvalues -- 3.48915 3.49916 3.50699 3.51249 3.52997 Beta virt. eigenvalues -- 3.53615 3.54056 3.55620 3.57578 3.57757 Beta virt. eigenvalues -- 3.59484 3.60183 3.61961 3.62224 3.62974 Beta virt. eigenvalues -- 3.63640 3.64815 3.66722 3.67256 3.69024 Beta virt. eigenvalues -- 3.70102 3.71028 3.71364 3.72113 3.74152 Beta virt. eigenvalues -- 3.75710 3.76392 3.76897 3.77673 3.78397 Beta virt. eigenvalues -- 3.80249 3.81555 3.82923 3.83045 3.83616 Beta virt. eigenvalues -- 3.84379 3.86202 3.86605 3.88425 3.89748 Beta virt. eigenvalues -- 3.90377 3.91784 3.92380 3.93415 3.94678 Beta virt. eigenvalues -- 3.96468 3.97162 3.97744 3.99532 4.01918 Beta virt. eigenvalues -- 4.02804 4.03412 4.05171 4.05942 4.08130 Beta virt. eigenvalues -- 4.08867 4.09142 4.10361 4.10914 4.13086 Beta virt. eigenvalues -- 4.14233 4.14725 4.15610 4.17119 4.18677 Beta virt. eigenvalues -- 4.19255 4.22244 4.22800 4.23936 4.25028 Beta virt. eigenvalues -- 4.25853 4.26542 4.27848 4.30524 4.31688 Beta virt. eigenvalues -- 4.32700 4.33503 4.36590 4.38806 4.39745 Beta virt. eigenvalues -- 4.41546 4.43238 4.43773 4.45590 4.46239 Beta virt. eigenvalues -- 4.48113 4.49427 4.49800 4.51571 4.52229 Beta virt. eigenvalues -- 4.54949 4.55261 4.57373 4.57627 4.58998 Beta virt. eigenvalues -- 4.60569 4.61724 4.63172 4.63723 4.66369 Beta virt. eigenvalues -- 4.67595 4.68071 4.69209 4.70212 4.70689 Beta virt. eigenvalues -- 4.71492 4.72967 4.73897 4.76809 4.79747 Beta virt. eigenvalues -- 4.80286 4.82975 4.83732 4.85867 4.86555 Beta virt. eigenvalues -- 4.89163 4.90081 4.90495 4.91500 4.93338 Beta virt. eigenvalues -- 4.95249 4.97991 4.99159 5.00356 5.01626 Beta virt. eigenvalues -- 5.03888 5.05359 5.06091 5.08859 5.09704 Beta virt. eigenvalues -- 5.11408 5.11990 5.13900 5.14323 5.16034 Beta virt. eigenvalues -- 5.17040 5.18076 5.19354 5.20912 5.21299 Beta virt. eigenvalues -- 5.22586 5.26083 5.26753 5.29644 5.30677 Beta virt. eigenvalues -- 5.31846 5.32893 5.32955 5.35601 5.36933 Beta virt. eigenvalues -- 5.38196 5.38602 5.39838 5.42349 5.43597 Beta virt. eigenvalues -- 5.45504 5.46279 5.48735 5.50000 5.53532 Beta virt. eigenvalues -- 5.54740 5.56133 5.58498 5.61727 5.62514 Beta virt. eigenvalues -- 5.64024 5.64765 5.69299 5.71223 5.74305 Beta virt. eigenvalues -- 5.79993 5.83384 5.84701 5.87897 5.88953 Beta virt. eigenvalues -- 5.90109 5.91856 5.93736 5.95301 5.96687 Beta virt. eigenvalues -- 5.97901 5.98542 6.02250 6.06366 6.08389 Beta virt. eigenvalues -- 6.12038 6.13328 6.16868 6.20456 6.20479 Beta virt. eigenvalues -- 6.27218 6.31372 6.34978 6.38988 6.45698 Beta virt. eigenvalues -- 6.48820 6.54175 6.55988 6.58771 6.61041 Beta virt. eigenvalues -- 6.61462 6.64313 6.65766 6.66936 6.68931 Beta virt. eigenvalues -- 6.69627 6.71854 6.73229 6.79530 6.81354 Beta virt. eigenvalues -- 6.84878 6.86597 6.90066 6.96436 7.00717 Beta virt. eigenvalues -- 7.06257 7.07172 7.17013 7.18187 7.19133 Beta virt. eigenvalues -- 7.22585 7.25272 7.27391 7.35614 7.36452 Beta virt. eigenvalues -- 7.49167 7.55728 7.65092 7.78963 7.88609 Beta virt. eigenvalues -- 7.96375 8.26331 8.33012 13.44372 14.76336 Beta virt. eigenvalues -- 16.65750 17.36749 17.58209 17.75130 18.07883 Beta virt. eigenvalues -- 18.39000 19.56403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405270 0.451557 -0.011752 0.008190 -0.051357 -0.041909 2 C 0.451557 6.726514 0.347667 0.528297 -0.575542 -0.082739 3 H -0.011752 0.347667 0.359742 -0.002994 -0.047809 0.001506 4 H 0.008190 0.528297 -0.002994 0.414959 -0.121469 0.018828 5 C -0.051357 -0.575542 -0.047809 -0.121469 6.207559 -0.096879 6 C -0.041909 -0.082739 0.001506 0.018828 -0.096879 6.171501 7 H -0.035803 -0.084190 0.007087 -0.005338 -0.200135 0.358492 8 H 0.001029 0.022909 0.004962 0.001001 -0.255518 0.365849 9 C 0.004191 -0.011492 -0.000049 -0.000798 0.166799 -0.046650 10 H 0.002352 0.005287 -0.000408 0.000622 0.000457 -0.018494 11 H 0.002207 0.002741 -0.010414 -0.000209 0.013945 -0.035770 12 C -0.003301 -0.021192 -0.000402 -0.001912 -0.053308 0.017754 13 H 0.000421 -0.002756 -0.000113 -0.000246 0.017582 -0.027819 14 H -0.000362 -0.001160 -0.000193 -0.000218 -0.013312 0.018020 15 C 0.017892 -0.007358 -0.026190 -0.034915 -0.226290 -0.111567 16 H -0.003982 -0.020537 0.006711 -0.005524 -0.027521 -0.012918 17 H 0.002293 0.013169 -0.003053 -0.001046 -0.081546 -0.047962 18 H -0.001487 -0.039271 -0.004504 -0.007300 -0.046614 0.003346 19 O 0.023508 0.049160 0.004517 0.029903 -0.767224 0.140668 20 H -0.008426 -0.051944 0.000428 -0.005968 0.059131 -0.019050 21 O 0.000263 0.001349 -0.000030 0.000046 0.015032 0.029608 22 O 0.000067 -0.002387 -0.000250 -0.000131 -0.013663 0.065322 7 8 9 10 11 12 1 H -0.035803 0.001029 0.004191 0.002352 0.002207 -0.003301 2 C -0.084190 0.022909 -0.011492 0.005287 0.002741 -0.021192 3 H 0.007087 0.004962 -0.000049 -0.000408 -0.010414 -0.000402 4 H -0.005338 0.001001 -0.000798 0.000622 -0.000209 -0.001912 5 C -0.200135 -0.255518 0.166799 0.000457 0.013945 -0.053308 6 C 0.358492 0.365849 -0.046650 -0.018494 -0.035770 0.017754 7 H 0.675620 0.086483 -0.087031 -0.017364 0.002811 0.025307 8 H 0.086483 0.592574 -0.067850 -0.012518 0.008321 -0.000767 9 C -0.087031 -0.067850 5.933538 0.411180 0.457057 -0.240716 10 H -0.017364 -0.012518 0.411180 0.444638 0.012557 -0.053557 11 H 0.002811 0.008321 0.457057 0.012557 0.438502 -0.057811 12 C 0.025307 -0.000767 -0.240716 -0.053557 -0.057811 5.953175 13 H -0.014450 -0.007334 0.006824 0.021480 0.000957 0.338603 14 H 0.008707 0.003903 -0.093354 -0.043976 -0.026174 0.414928 15 C 0.014137 -0.037025 -0.026654 -0.008890 0.000309 0.015114 16 H 0.012833 0.013779 -0.008245 -0.006691 -0.003960 0.009751 17 H 0.000845 -0.023695 0.009121 -0.001305 0.000783 0.002060 18 H -0.001831 -0.008024 -0.000773 0.000072 0.000853 -0.000024 19 O 0.031571 0.058511 -0.015363 0.001471 -0.001069 0.002923 20 H 0.017825 -0.016648 0.000482 0.000149 0.000879 0.002190 21 O -0.007129 -0.029025 0.046356 -0.005841 0.013068 -0.078885 22 O -0.002528 -0.066489 -0.021820 0.008701 -0.007154 -0.016469 13 14 15 16 17 18 1 H 0.000421 -0.000362 0.017892 -0.003982 0.002293 -0.001487 2 C -0.002756 -0.001160 -0.007358 -0.020537 0.013169 -0.039271 3 H -0.000113 -0.000193 -0.026190 0.006711 -0.003053 -0.004504 4 H -0.000246 -0.000218 -0.034915 -0.005524 -0.001046 -0.007300 5 C 0.017582 -0.013312 -0.226290 -0.027521 -0.081546 -0.046614 6 C -0.027819 0.018020 -0.111567 -0.012918 -0.047962 0.003346 7 H -0.014450 0.008707 0.014137 0.012833 0.000845 -0.001831 8 H -0.007334 0.003903 -0.037025 0.013779 -0.023695 -0.008024 9 C 0.006824 -0.093354 -0.026654 -0.008245 0.009121 -0.000773 10 H 0.021480 -0.043976 -0.008890 -0.006691 -0.001305 0.000072 11 H 0.000957 -0.026174 0.000309 -0.003960 0.000783 0.000853 12 C 0.338603 0.414928 0.015114 0.009751 0.002060 -0.000024 13 H 0.465183 -0.081803 0.002007 -0.000081 0.000367 0.000074 14 H -0.081803 0.523239 0.003821 0.001292 -0.000085 0.000076 15 C 0.002007 0.003821 6.552894 0.347352 0.445071 0.477677 16 H -0.000081 0.001292 0.347352 0.399434 0.000148 -0.033364 17 H 0.000367 -0.000085 0.445071 0.000148 0.385040 0.003522 18 H 0.000074 0.000076 0.477677 -0.033364 0.003522 0.429899 19 O -0.001806 0.000566 0.049128 -0.002246 0.012580 0.008248 20 H 0.000330 -0.000147 0.017738 -0.001702 0.006627 0.013528 21 O -0.082945 0.071040 -0.009590 -0.003129 -0.000987 0.000005 22 O -0.001729 0.002248 0.000934 -0.000060 -0.000269 0.000128 19 20 21 22 1 H 0.023508 -0.008426 0.000263 0.000067 2 C 0.049160 -0.051944 0.001349 -0.002387 3 H 0.004517 0.000428 -0.000030 -0.000250 4 H 0.029903 -0.005968 0.000046 -0.000131 5 C -0.767224 0.059131 0.015032 -0.013663 6 C 0.140668 -0.019050 0.029608 0.065322 7 H 0.031571 0.017825 -0.007129 -0.002528 8 H 0.058511 -0.016648 -0.029025 -0.066489 9 C -0.015363 0.000482 0.046356 -0.021820 10 H 0.001471 0.000149 -0.005841 0.008701 11 H -0.001069 0.000879 0.013068 -0.007154 12 C 0.002923 0.002190 -0.078885 -0.016469 13 H -0.001806 0.000330 -0.082945 -0.001729 14 H 0.000566 -0.000147 0.071040 0.002248 15 C 0.049128 0.017738 -0.009590 0.000934 16 H -0.002246 -0.001702 -0.003129 -0.000060 17 H 0.012580 0.006627 -0.000987 -0.000269 18 H 0.008248 0.013528 0.000005 0.000128 19 O 9.158346 0.144950 -0.001169 0.000759 20 H 0.144950 0.694952 0.000121 -0.000985 21 O -0.001169 0.000121 8.529871 -0.292747 22 O 0.000759 -0.000985 -0.292747 8.678664 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002682 -0.001510 0.001217 -0.000760 0.002829 -0.001787 2 C -0.001510 0.021999 -0.003131 0.006583 -0.008607 0.002135 3 H 0.001217 -0.003131 -0.000090 -0.001223 0.001349 0.000228 4 H -0.000760 0.006583 -0.001223 0.003949 -0.005535 0.000508 5 C 0.002829 -0.008607 0.001349 -0.005535 0.022935 0.001944 6 C -0.001787 0.002135 0.000228 0.000508 0.001944 -0.000714 7 H 0.001416 -0.003712 -0.000115 -0.000318 -0.007639 0.002669 8 H 0.000339 -0.002325 -0.000070 -0.000290 -0.000826 -0.009819 9 C -0.000059 -0.003812 0.001258 -0.001687 -0.000166 0.000451 10 H -0.000326 -0.001020 0.000311 -0.000260 0.001722 -0.002815 11 H 0.000052 -0.004819 0.000191 -0.001088 0.005484 -0.009807 12 C 0.000361 -0.001594 -0.000125 -0.000143 -0.000805 0.003497 13 H -0.000005 0.000580 0.000003 0.000045 -0.001605 0.002442 14 H 0.000038 0.000103 0.000112 -0.000003 -0.002485 -0.000237 15 C 0.000729 0.000438 -0.000152 0.000323 -0.000956 0.005264 16 H 0.000232 -0.000338 -0.000093 0.000327 -0.001440 0.003130 17 H 0.000115 0.001348 -0.000113 0.000427 -0.000088 0.003688 18 H -0.000143 -0.000392 0.000150 -0.000503 -0.000021 -0.002284 19 O -0.000320 -0.000701 0.000046 -0.000036 -0.000840 -0.000093 20 H 0.000038 -0.001250 0.000020 -0.000215 -0.001112 0.000024 21 O -0.000006 -0.000451 -0.000041 -0.000028 0.006026 -0.007230 22 O 0.000012 0.000597 0.000051 0.000021 -0.003643 0.012086 7 8 9 10 11 12 1 H 0.001416 0.000339 -0.000059 -0.000326 0.000052 0.000361 2 C -0.003712 -0.002325 -0.003812 -0.001020 -0.004819 -0.001594 3 H -0.000115 -0.000070 0.001258 0.000311 0.000191 -0.000125 4 H -0.000318 -0.000290 -0.001687 -0.000260 -0.001088 -0.000143 5 C -0.007639 -0.000826 -0.000166 0.001722 0.005484 -0.000805 6 C 0.002669 -0.009819 0.000451 -0.002815 -0.009807 0.003497 7 H 0.006556 0.003397 -0.006407 0.003315 0.002174 0.002822 8 H 0.003397 0.023364 -0.013432 0.004292 0.006654 0.005301 9 C -0.006407 -0.013432 0.048590 -0.008703 -0.016117 -0.009661 10 H 0.003315 0.004292 -0.008703 -0.007623 0.008776 0.002720 11 H 0.002174 0.006654 -0.016117 0.008776 0.029198 -0.001448 12 C 0.002822 0.005301 -0.009661 0.002720 -0.001448 0.007981 13 H -0.002669 -0.004686 0.011617 -0.002397 -0.001757 -0.000011 14 H -0.001972 -0.003791 0.010779 0.000463 -0.012299 -0.014632 15 C -0.001581 -0.004258 0.002690 -0.000326 -0.002175 -0.000803 16 H -0.000062 -0.000864 0.000561 0.000119 -0.000414 -0.000002 17 H -0.000743 -0.001649 -0.001184 0.000039 -0.000410 -0.000529 18 H 0.000134 0.000330 0.000608 -0.000150 -0.000074 0.000103 19 O 0.001131 -0.000555 0.000308 -0.000011 -0.000302 0.000122 20 H 0.000639 0.001205 0.000491 0.000166 0.000207 0.000120 21 O 0.003255 0.015478 -0.014501 0.004719 0.004999 -0.026061 22 O -0.001715 -0.021238 0.010600 -0.003298 -0.002387 0.017591 13 14 15 16 17 18 1 H -0.000005 0.000038 0.000729 0.000232 0.000115 -0.000143 2 C 0.000580 0.000103 0.000438 -0.000338 0.001348 -0.000392 3 H 0.000003 0.000112 -0.000152 -0.000093 -0.000113 0.000150 4 H 0.000045 -0.000003 0.000323 0.000327 0.000427 -0.000503 5 C -0.001605 -0.002485 -0.000956 -0.001440 -0.000088 -0.000021 6 C 0.002442 -0.000237 0.005264 0.003130 0.003688 -0.002284 7 H -0.002669 -0.001972 -0.001581 -0.000062 -0.000743 0.000134 8 H -0.004686 -0.003791 -0.004258 -0.000864 -0.001649 0.000330 9 C 0.011617 0.010779 0.002690 0.000561 -0.001184 0.000608 10 H -0.002397 0.000463 -0.000326 0.000119 0.000039 -0.000150 11 H -0.001757 -0.012299 -0.002175 -0.000414 -0.000410 -0.000074 12 C -0.000011 -0.014632 -0.000803 -0.000002 -0.000529 0.000103 13 H -0.004780 0.005793 0.000284 -0.000012 0.000028 0.000013 14 H 0.005793 0.019007 0.000775 0.000143 -0.000066 0.000053 15 C 0.000284 0.000775 -0.002010 -0.001009 -0.000276 0.001831 16 H -0.000012 0.000143 -0.001009 -0.000599 -0.002039 0.001583 17 H 0.000028 -0.000066 -0.000276 -0.002039 0.000154 0.001418 18 H 0.000013 0.000053 0.001831 0.001583 0.001418 -0.002436 19 O 0.000110 0.000032 0.000577 0.000408 0.000126 -0.000366 20 H -0.000031 0.000003 -0.000407 -0.000022 -0.000615 0.000165 21 O -0.001215 0.003204 -0.002489 -0.000142 -0.000024 -0.000119 22 O -0.006191 -0.000874 0.002813 0.000298 0.000358 0.000037 19 20 21 22 1 H -0.000320 0.000038 -0.000006 0.000012 2 C -0.000701 -0.001250 -0.000451 0.000597 3 H 0.000046 0.000020 -0.000041 0.000051 4 H -0.000036 -0.000215 -0.000028 0.000021 5 C -0.000840 -0.001112 0.006026 -0.003643 6 C -0.000093 0.000024 -0.007230 0.012086 7 H 0.001131 0.000639 0.003255 -0.001715 8 H -0.000555 0.001205 0.015478 -0.021238 9 C 0.000308 0.000491 -0.014501 0.010600 10 H -0.000011 0.000166 0.004719 -0.003298 11 H -0.000302 0.000207 0.004999 -0.002387 12 C 0.000122 0.000120 -0.026061 0.017591 13 H 0.000110 -0.000031 -0.001215 -0.006191 14 H 0.000032 0.000003 0.003204 -0.000874 15 C 0.000577 -0.000407 -0.002489 0.002813 16 H 0.000408 -0.000022 -0.000142 0.000298 17 H 0.000126 -0.000615 -0.000024 0.000358 18 H -0.000366 0.000165 -0.000119 0.000037 19 O 0.000202 0.000137 -0.000132 0.000109 20 H 0.000137 0.000633 0.000194 -0.000349 21 O -0.000132 0.000194 0.470327 -0.160322 22 O 0.000109 -0.000349 -0.160322 0.853275 Mulliken charges and spin densities: 1 2 1 H 0.239140 -0.000218 2 C -1.248081 0.000120 3 H 0.375543 -0.000219 4 H 0.186221 0.000094 5 C 2.097683 0.006522 6 C -0.649138 0.003280 7 H 0.214082 0.000574 8 H 0.365571 -0.003444 9 C -0.414751 0.012225 10 H 0.260079 -0.000288 11 H 0.187572 0.004638 12 C -0.253459 -0.015197 13 H 0.367253 -0.004444 14 H 0.212946 0.004145 15 C -1.455596 -0.000719 16 H 0.338660 -0.000237 17 H 0.278323 -0.000038 18 H 0.205765 -0.000064 19 O -0.927931 -0.000048 20 H 0.145541 0.000042 21 O -0.195281 0.295442 22 O -0.330142 0.697832 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.447177 -0.000224 5 C 2.097683 0.006522 6 C -0.069485 0.000411 9 C 0.032899 0.016575 12 C 0.326740 -0.015495 15 C -0.632848 -0.001058 19 O -0.782389 -0.000006 21 O -0.195281 0.295442 22 O -0.330142 0.697832 Electronic spatial extent (au): = 1650.9399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2148 Y= 2.4775 Z= 0.6932 Tot= 2.5816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9579 YY= -53.2479 ZZ= -57.1515 XY= 4.9810 XZ= -4.0329 YZ= -1.6164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1722 YY= 5.5379 ZZ= 1.6343 XY= 4.9810 XZ= -4.0329 YZ= -1.6164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6313 YYY= -13.9256 ZZZ= -2.5166 XYY= 1.7196 XXY= 22.4310 XXZ= 3.5156 XZZ= 7.5977 YZZ= 0.2518 YYZ= 0.6493 XYZ= 2.6623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1546.1798 YYYY= -326.7295 ZZZZ= -254.3875 XXXY= 24.9044 XXXZ= -26.3617 YYYX= 28.2549 YYYZ= 8.3935 ZZZX= 4.3650 ZZZY= 1.0107 XXYY= -314.0214 XXZZ= -296.9030 YYZZ= -102.8296 XXYZ= -8.7919 YYXZ= 1.8749 ZZXY= -2.9465 N-N= 4.889685623514D+02 E-N=-2.058000438534D+03 KE= 4.593154750462D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00224 0.00080 0.00075 2 C(13) -0.00013 -0.14950 -0.05335 -0.04987 3 H(1) 0.00000 0.01582 0.00564 0.00528 4 H(1) -0.00001 -0.06002 -0.02142 -0.02002 5 C(13) 0.00141 1.58030 0.56389 0.52713 6 C(13) 0.00022 0.24213 0.08640 0.08076 7 H(1) -0.00001 -0.04837 -0.01726 -0.01613 8 H(1) 0.00044 1.98589 0.70862 0.66242 9 C(13) 0.01296 14.57369 5.20025 4.86126 10 H(1) -0.00003 -0.15615 -0.05572 -0.05208 11 H(1) 0.00084 3.74495 1.33629 1.24918 12 C(13) -0.01097 -12.32853 -4.39913 -4.11235 13 H(1) 0.00105 4.71149 1.68118 1.57158 14 H(1) 0.00202 9.04519 3.22755 3.01715 15 C(13) -0.00007 -0.08101 -0.02891 -0.02702 16 H(1) 0.00000 -0.00515 -0.00184 -0.00172 17 H(1) 0.00000 0.00884 0.00315 0.00295 18 H(1) 0.00000 0.00211 0.00075 0.00070 19 O(17) -0.00003 0.01547 0.00552 0.00516 20 H(1) 0.00000 0.01858 0.00663 0.00620 21 O(17) 0.04194 -25.42122 -9.07092 -8.47961 22 O(17) 0.03988 -24.17496 -8.62623 -8.06390 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001072 -0.000490 -0.000582 2 Atom 0.001216 -0.000165 -0.001051 3 Atom 0.001180 -0.000244 -0.000936 4 Atom 0.000979 -0.000399 -0.000580 5 Atom 0.005434 -0.002733 -0.002701 6 Atom 0.008959 -0.003848 -0.005111 7 Atom 0.004078 -0.002799 -0.001280 8 Atom 0.015405 -0.006709 -0.008695 9 Atom 0.024895 -0.009612 -0.015283 10 Atom 0.002627 -0.001258 -0.001369 11 Atom 0.000706 0.002440 -0.003146 12 Atom -0.000162 0.010098 -0.009935 13 Atom -0.008030 0.007054 0.000976 14 Atom -0.008143 0.015556 -0.007413 15 Atom 0.002051 -0.001162 -0.000889 16 Atom 0.001535 -0.000971 -0.000564 17 Atom 0.002182 -0.001445 -0.000737 18 Atom 0.001179 -0.000674 -0.000505 19 Atom 0.002689 -0.001301 -0.001388 20 Atom 0.002363 -0.001014 -0.001349 21 Atom 1.140898 -0.616424 -0.524475 22 Atom 2.126759 -1.175459 -0.951300 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000770 0.000672 -0.000266 2 Atom -0.000879 0.000254 -0.000053 3 Atom -0.001093 0.000068 0.000013 4 Atom -0.000433 0.000100 -0.000024 5 Atom -0.000717 -0.000839 0.000028 6 Atom -0.004880 0.002963 -0.000730 7 Atom -0.002254 0.004210 -0.000949 8 Atom -0.000038 0.000069 0.000650 9 Atom -0.012392 -0.000687 0.000635 10 Atom -0.005932 -0.004849 0.003016 11 Atom -0.004055 0.000659 -0.001300 12 Atom -0.008857 0.005664 -0.006446 13 Atom -0.005895 0.005313 -0.012655 14 Atom -0.002284 -0.000306 -0.001842 15 Atom -0.000327 -0.001074 0.000110 16 Atom -0.000813 -0.001346 0.000399 17 Atom 0.000356 -0.001717 -0.000147 18 Atom -0.000118 -0.000584 0.000038 19 Atom 0.000575 0.000035 -0.000147 20 Atom 0.000883 0.000311 0.000099 21 Atom 0.605407 -0.782137 -0.285489 22 Atom 1.118208 -1.399281 -0.448942 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.439 -0.157 -0.146 -0.4217 -0.2877 0.8598 1 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 0.2195 0.8877 0.4047 Bcc 0.0016 0.867 0.309 0.289 0.8798 -0.3594 0.3112 Baa -0.0011 -0.145 -0.052 -0.048 -0.1381 -0.0755 0.9875 2 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 0.4206 0.8982 0.1275 Bcc 0.0017 0.224 0.080 0.075 0.8967 -0.4330 0.0923 Baa -0.0010 -0.509 -0.182 -0.170 -0.1831 -0.2991 0.9365 3 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 0.4399 0.8270 0.3502 Bcc 0.0018 0.946 0.338 0.316 0.8792 -0.4760 0.0198 Baa -0.0006 -0.313 -0.112 -0.104 -0.0779 -0.0518 0.9956 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.2717 0.9598 0.0712 Bcc 0.0011 0.592 0.211 0.197 0.9592 -0.2760 0.0607 Baa -0.0028 -0.381 -0.136 -0.127 0.1312 0.7342 0.6661 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.0168 -0.6735 0.7390 Bcc 0.0056 0.749 0.267 0.250 0.9912 -0.0858 -0.1006 Baa -0.0059 -0.786 -0.280 -0.262 -0.3244 -0.4957 0.8056 6 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.1601 0.8106 0.5633 Bcc 0.0112 1.500 0.535 0.500 0.9323 -0.3117 0.1836 Baa -0.0038 -2.006 -0.716 -0.669 -0.5123 -0.5509 0.6588 7 H(1) Bbb -0.0032 -1.726 -0.616 -0.576 -0.0955 0.7990 0.5938 Bcc 0.0070 3.732 1.332 1.245 0.8535 -0.2412 0.4619 Baa -0.0089 -4.743 -1.692 -1.582 -0.0032 -0.2858 0.9583 8 H(1) Bbb -0.0065 -3.476 -1.240 -1.160 0.0008 0.9583 0.2858 Bcc 0.0154 8.219 2.933 2.742 1.0000 -0.0016 0.0028 Baa -0.0154 -2.065 -0.737 -0.689 -0.0482 -0.2107 0.9764 9 C(13) Bbb -0.0135 -1.814 -0.647 -0.605 0.3033 0.9282 0.2153 Bcc 0.0289 3.878 1.384 1.294 0.9517 -0.3065 -0.0192 Baa -0.0057 -3.016 -1.076 -1.006 0.6521 0.7226 0.2294 10 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.2102 -0.4629 0.8611 Bcc 0.0098 5.243 1.871 1.749 0.7285 -0.5133 -0.4537 Baa -0.0035 -1.852 -0.661 -0.618 0.1564 0.3133 0.9367 11 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.7714 0.5536 -0.3139 Bcc 0.0059 3.171 1.131 1.058 -0.6169 0.7716 -0.1551 Baa -0.0128 -1.723 -0.615 -0.575 -0.3214 0.1392 0.9367 12 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 0.8066 0.5584 0.1938 Bcc 0.0178 2.385 0.851 0.795 -0.4961 0.8178 -0.2917 Baa -0.0105 -5.598 -1.998 -1.867 0.9107 0.0081 -0.4130 13 H(1) Bbb -0.0088 -4.712 -1.681 -1.572 0.3054 0.6601 0.6863 Bcc 0.0193 10.310 3.679 3.439 -0.2782 0.7512 -0.5987 Baa -0.0086 -4.580 -1.634 -1.528 0.9000 0.1172 0.4198 14 H(1) Bbb -0.0073 -3.911 -1.396 -1.305 -0.4258 0.0303 0.9043 Bcc 0.0159 8.491 3.030 2.832 -0.0933 0.9926 -0.0772 Baa -0.0012 -0.166 -0.059 -0.056 0.3039 -0.0643 0.9505 15 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.1107 0.9933 0.0318 Bcc 0.0024 0.327 0.117 0.109 0.9463 -0.0955 -0.3090 Baa -0.0012 -0.652 -0.233 -0.217 0.3798 -0.2050 0.9021 16 H(1) Bbb -0.0012 -0.646 -0.231 -0.216 0.3190 0.9444 0.0803 Bcc 0.0024 1.298 0.463 0.433 0.8683 -0.2572 -0.4241 Baa -0.0015 -0.819 -0.292 -0.273 0.4249 -0.2708 0.8638 17 H(1) Bbb -0.0015 -0.786 -0.281 -0.262 0.0387 0.9588 0.2815 Bcc 0.0030 1.605 0.573 0.535 0.9044 0.0861 -0.4178 Baa -0.0007 -0.367 -0.131 -0.122 0.2829 -0.1850 0.9411 18 H(1) Bbb -0.0007 -0.363 -0.130 -0.121 0.1121 0.9809 0.1592 Bcc 0.0014 0.731 0.261 0.244 0.9526 -0.0605 -0.2982 Baa -0.0015 0.111 0.040 0.037 -0.1003 0.6935 0.7134 19 O(17) Bbb -0.0012 0.089 0.032 0.030 -0.0972 0.7068 -0.7007 Bcc 0.0028 -0.200 -0.072 -0.067 0.9902 0.1396 0.0034 Baa -0.0014 -0.736 -0.263 -0.245 -0.0441 -0.1601 0.9861 20 H(1) Bbb -0.0012 -0.655 -0.234 -0.218 -0.2481 0.9579 0.1445 Bcc 0.0026 1.391 0.496 0.464 0.9677 0.2383 0.0820 Baa -0.8660 62.661 22.359 20.902 0.1326 0.5898 0.7966 21 O(17) Bbb -0.7818 56.570 20.185 18.870 -0.4364 0.7563 -0.4873 Bcc 1.6478 -119.231 -42.545 -39.771 0.8899 0.2830 -0.3576 Baa -1.5281 110.574 39.456 36.884 -0.0994 0.8876 0.4498 22 O(17) Bbb -1.4861 107.536 38.372 35.870 0.4327 -0.3685 0.8228 Bcc 3.0143 -218.111 -77.827 -72.754 0.8960 0.2764 -0.3475 --------------------------------------------------------------------------------- 1\1\GINC-NODE380\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M057\\0,2\H,-2.1780218 971,1.2126168798,-1.6192031404\C,-2.3458127847,1.0985721904,-0.5481589 17\H,-2.0014970391,1.9985098069,-0.0395170377\H,-3.4173088279,1.000003 3425,-0.3784397523\C,-1.6295620161,-0.1386238326,-0.0270173811\C,-0.13 85301688,-0.1364888371,-0.3952191709\H,-0.06786841,-0.147182737,-1.485 3928651\H,0.2973199981,-1.0774474494,-0.0474001548\C,0.6793909818,1.02 65820183,0.1536860787\H,0.6007154173,1.0822951273,1.2410737532\H,0.299 4895078,1.9728202372,-0.2382350061\C,2.1485282404,0.9595406476,-0.2166 782584\H,2.3029650001,0.8128152926,-1.284635264\H,2.6802048185,1.84845 40141,0.1204581663\C,-1.8406244277,-0.291301248,1.4778889234\H,-1.4648 132269,0.570761667,2.0293024627\H,-1.3272822483,-1.1800880584,1.851423 7887\H,-2.9044328579,-0.3935057844,1.6892944716\O,-2.2497880449,-1.232 8018236,-0.7034225402\H,-1.8206371697,-2.0454534008,-0.4304016834\O,2. 8075453579,-0.1329962865,0.4655183612\O,2.849312797,-1.216784766,-0.25 53888345\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0449705\S2=0.7546 67\S2-1=0.\S2A=0.750014\RMSD=3.294e-09\RMSF=2.284e-05\Dipole=-0.087176 1,0.9759694,0.2673838\Quadrupole=-5.3353027,4.1203509,1.2149517,3.6696 682,-3.0291798,-1.2156608\PG=C01 [X(C6H13O3)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 3 days 18 hours 32 minutes 40.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 16:30:43 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-r057-avtz.chk" ---- M057 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1780218971,1.2126168798,-1.6192031404 C,0,-2.3458127847,1.0985721904,-0.548158917 H,0,-2.0014970391,1.9985098069,-0.0395170377 H,0,-3.4173088279,1.0000033425,-0.3784397523 C,0,-1.6295620161,-0.1386238326,-0.0270173811 C,0,-0.1385301688,-0.1364888371,-0.3952191709 H,0,-0.06786841,-0.147182737,-1.4853928651 H,0,0.2973199981,-1.0774474494,-0.0474001548 C,0,0.6793909818,1.0265820183,0.1536860787 H,0,0.6007154173,1.0822951273,1.2410737532 H,0,0.2994895078,1.9728202372,-0.2382350061 C,0,2.1485282404,0.9595406476,-0.2166782584 H,0,2.3029650001,0.8128152926,-1.284635264 H,0,2.6802048185,1.8484540141,0.1204581663 C,0,-1.8406244277,-0.291301248,1.4778889234 H,0,-1.4648132269,0.570761667,2.0293024627 H,0,-1.3272822483,-1.1800880584,1.8514237887 H,0,-2.9044328579,-0.3935057844,1.6892944716 O,0,-2.2497880449,-1.2328018236,-0.7034225402 H,0,-1.8206371697,-2.0454534008,-0.4304016834 O,0,2.8075453579,-0.1329962865,0.4655183612 O,0,2.849312797,-1.216784766,-0.2553888345 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) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5216 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5358 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5273 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5241 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5166 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4468 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0922 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9587 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3023 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.882 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2976 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4336 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.2307 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2807 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6385 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.9473 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7143 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 104.8517 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7485 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0081 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.2744 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5782 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.0247 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.8305 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4467 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.398 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1543 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 111.0389 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.192 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.4638 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7444 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.3805 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.7124 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.5089 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1723 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.0678 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.1365 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.2213 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.3572 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.8211 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.6938 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.6051 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.967 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2196 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4355 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.6729 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.4583 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.6131 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.0265 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.2386 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -67.4335 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 57.98 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 175.7149 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 172.8664 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -61.7202 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.0147 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -61.9178 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -176.4626 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 60.7948 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 173.2398 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 58.6951 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -64.0476 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.0161 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -61.5287 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 175.7287 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -59.6364 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 179.9366 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 60.3724 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 65.889 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -54.5381 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -174.1023 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -174.6316 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 64.9413 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -54.6228 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 178.518 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 58.9938 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -62.7709 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 56.3813 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -61.676 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 178.743 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 178.1287 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 60.0714 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -59.5096 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -65.7636 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 176.1791 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.598 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.0854 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.1499 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -69.1178 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.9086 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.027 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 54.7054 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.4619 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.6025 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 169.3349 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 94.3704 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -28.9218 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -145.7536 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 -2.178022 1.212617 -1.619203 2 6 0 -2.345813 1.098572 -0.548159 3 1 0 -2.001497 1.998510 -0.039517 4 1 0 -3.417309 1.000003 -0.378440 5 6 0 -1.629562 -0.138624 -0.027017 6 6 0 -0.138530 -0.136489 -0.395219 7 1 0 -0.067868 -0.147183 -1.485393 8 1 0 0.297320 -1.077447 -0.047400 9 6 0 0.679391 1.026582 0.153686 10 1 0 0.600715 1.082295 1.241074 11 1 0 0.299490 1.972820 -0.238235 12 6 0 2.148528 0.959541 -0.216678 13 1 0 2.302965 0.812815 -1.284635 14 1 0 2.680205 1.848454 0.120458 15 6 0 -1.840624 -0.291301 1.477889 16 1 0 -1.464813 0.570762 2.029302 17 1 0 -1.327282 -1.180088 1.851424 18 1 0 -2.904433 -0.393506 1.689294 19 8 0 -2.249788 -1.232802 -0.703423 20 1 0 -1.820637 -2.045453 -0.430402 21 8 0 2.807545 -0.132996 0.465518 22 8 0 2.849313 -1.216785 -0.255389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090090 0.000000 3 H 1.773188 1.089568 0.000000 4 H 1.766502 1.089323 1.765335 0.000000 5 C 2.159101 1.521597 2.169293 2.148490 0.000000 6 C 2.734547 2.533942 2.855764 3.470200 1.535823 7 H 2.513903 2.760316 3.230089 3.709465 2.136778 8 H 3.720521 3.460054 3.840070 4.268941 2.143520 9 C 3.367871 3.106385 2.858169 4.131200 2.592609 10 H 3.989931 3.447267 3.041525 4.332911 2.841274 11 H 2.936502 2.803210 2.309694 3.844557 2.867760 12 C 4.555234 4.508693 4.281770 5.568334 3.939023 13 H 4.511211 4.715420 4.635147 5.794632 4.236934 14 H 5.199334 5.125449 4.686837 6.176442 4.748086 15 C 3.459420 2.508353 2.751661 2.756693 1.527285 16 H 3.772564 2.774536 2.570313 3.129490 2.181472 17 H 4.300470 3.462325 3.759482 3.754105 2.169000 18 H 3.748794 2.746735 3.086393 2.545670 2.153134 19 O 2.612255 2.338511 3.308141 2.540499 1.428086 20 H 3.486545 3.189761 4.066834 3.439021 1.958374 21 O 5.568898 5.394572 5.284436 6.383162 4.464364 22 O 5.747702 5.695254 5.823665 6.648296 4.612473 6 7 8 9 10 6 C 0.000000 7 H 1.092514 0.000000 8 H 1.093776 1.751165 0.000000 9 C 1.524148 2.150047 2.147872 0.000000 10 H 2.170109 3.064676 2.533121 1.091653 0.000000 11 H 2.160021 2.486919 3.056232 1.092380 1.752748 12 C 2.542399 2.783323 2.757707 1.516585 2.129750 13 H 2.766431 2.565687 3.021002 2.179554 3.057692 14 H 3.485855 3.756758 3.777197 2.163292 2.483356 15 C 2.535671 3.456078 2.741412 3.137006 2.811225 16 H 2.852637 3.849673 3.183457 2.885017 2.269224 17 H 2.747660 3.713134 2.501080 3.431974 3.034482 18 H 3.472963 4.264436 3.706090 4.149522 3.829485 19 O 2.398812 2.559457 2.634817 3.797307 4.155251 20 H 2.544576 2.790813 2.359972 4.003586 4.294134 21 O 3.069241 3.474804 2.730624 2.443543 2.636004 22 O 3.180220 3.341692 2.564243 3.147792 3.547021 11 12 13 14 15 11 H 0.000000 12 C 2.108588 0.000000 13 H 2.540567 1.088996 0.000000 14 H 2.410795 1.089269 1.785818 0.000000 15 C 3.556883 4.511042 5.100975 5.182573 0.000000 16 H 3.196914 4.272214 5.023637 4.738920 1.090158 17 H 4.117510 4.575622 5.194731 5.313028 1.092241 18 H 4.424928 5.567395 6.116900 6.218988 1.089416 19 O 4.122042 4.938469 5.024930 5.871775 2.410800 20 H 4.547350 4.982965 5.089549 5.976917 2.592108 21 O 3.349638 1.446835 2.052364 2.015298 4.759773 22 O 4.083561 2.286698 2.340325 3.092822 5.084907 16 17 18 19 20 16 H 0.000000 17 H 1.765228 0.000000 18 H 1.765764 1.769859 0.000000 19 O 3.367018 2.716806 2.618792 0.000000 20 H 3.608509 2.489776 2.897698 0.958704 0.000000 21 O 4.603666 4.484856 5.847409 5.305904 5.087262 22 O 5.198733 4.678029 6.129043 5.118771 4.746130 21 22 21 O 0.000000 22 O 1.302325 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 -2.171942 1.224381 -1.609919 2 6 0 -2.337703 1.105042 -0.539135 3 1 0 -1.990373 2.001543 -0.026490 4 1 0 -3.409046 1.007871 -0.367651 5 6 0 -1.623009 -0.136418 -0.026058 6 6 0 -0.132762 -0.135529 -0.397426 7 1 0 -0.064438 -0.140618 -1.487790 8 1 0 0.301802 -1.079241 -0.055507 9 6 0 0.688823 1.022876 0.155859 10 1 0 0.612577 1.073015 1.243691 11 1 0 0.310126 1.971980 -0.230253 12 6 0 2.157023 0.954648 -0.217990 13 1 0 2.308875 0.813233 -1.287033 14 1 0 2.691324 1.840629 0.122695 15 6 0 -1.831203 -0.296587 1.478469 16 1 0 -1.452368 0.561747 2.033619 17 1 0 -1.318981 -1.188429 1.846214 18 1 0 -2.894777 -0.397630 1.691604 19 8 0 -2.247022 -1.225680 -0.706900 20 1 0 -1.819041 -2.040678 -0.439086 21 8 0 2.815136 -0.142883 0.457025 22 8 0 2.853042 -1.222937 -0.269676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8955451 0.7781846 0.7254661 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 488.9834770561 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 = 488.9685623514 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r057-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 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044970542 A.U. after 2 cycles NFock= 2 Conv=0.52D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11978449D+03 **** Warning!!: The largest beta MO coefficient is 0.12104539D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.10D+01 2.07D+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= 8.21D+00 3.29D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.06D-01 2.04D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.89D-02 2.28D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.43D-04 1.53D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.46D-06 1.41D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-08 8.82D-06. 36 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.43D-10 1.35D-06. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-12 9.56D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.44D-14 9.55D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 6.63D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 506 with 69 vectors. Isotropic polarizability for W= 0.000000 88.92 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 -- -19.37663 -19.32372 -19.25037 -10.35601 -10.34929 Alpha occ. eigenvalues -- -10.30509 -10.28853 -10.27783 -10.27492 -1.31009 Alpha occ. eigenvalues -- -1.12931 -0.99339 -0.91513 -0.86343 -0.79645 Alpha occ. eigenvalues -- -0.78641 -0.72019 -0.66509 -0.62620 -0.61715 Alpha occ. eigenvalues -- -0.59141 -0.58334 -0.55536 -0.54547 -0.52631 Alpha occ. eigenvalues -- -0.50453 -0.49104 -0.47962 -0.46780 -0.46499 Alpha occ. eigenvalues -- -0.44430 -0.43565 -0.42947 -0.40634 -0.37064 Alpha occ. eigenvalues -- -0.36944 -0.35529 Alpha virt. eigenvalues -- 0.02629 0.03377 0.03835 0.04007 0.05200 Alpha virt. eigenvalues -- 0.05379 0.05682 0.05900 0.06418 0.07900 Alpha virt. eigenvalues -- 0.07993 0.08181 0.08656 0.10126 0.10520 Alpha virt. eigenvalues -- 0.10909 0.11455 0.11808 0.11947 0.12192 Alpha virt. eigenvalues -- 0.12891 0.13420 0.13795 0.14150 0.14590 Alpha virt. eigenvalues -- 0.14638 0.14890 0.15355 0.15716 0.16302 Alpha virt. eigenvalues -- 0.17165 0.17391 0.17941 0.18527 0.18898 Alpha virt. eigenvalues -- 0.19298 0.19909 0.20568 0.21024 0.21333 Alpha virt. eigenvalues -- 0.21849 0.22939 0.23035 0.23717 0.23904 Alpha virt. eigenvalues -- 0.25053 0.25223 0.25420 0.25841 0.26388 Alpha virt. eigenvalues -- 0.26827 0.27411 0.27800 0.28356 0.28676 Alpha virt. eigenvalues -- 0.28977 0.29591 0.30051 0.30366 0.30789 Alpha virt. eigenvalues -- 0.31178 0.31597 0.32399 0.32732 0.33143 Alpha virt. eigenvalues -- 0.33445 0.34180 0.34539 0.35191 0.35343 Alpha virt. eigenvalues -- 0.35480 0.36505 0.37094 0.37356 0.37458 Alpha virt. eigenvalues -- 0.38007 0.38220 0.38592 0.38848 0.39630 Alpha virt. eigenvalues -- 0.40051 0.40781 0.41276 0.41521 0.42110 Alpha virt. eigenvalues -- 0.42384 0.42726 0.43208 0.43989 0.44222 Alpha virt. eigenvalues -- 0.44357 0.45277 0.45512 0.46039 0.46531 Alpha virt. eigenvalues -- 0.47147 0.47398 0.48068 0.48539 0.48882 Alpha virt. eigenvalues -- 0.49406 0.50067 0.50474 0.51181 0.51646 Alpha virt. eigenvalues -- 0.51937 0.52486 0.53091 0.53189 0.53707 Alpha virt. eigenvalues -- 0.54089 0.54726 0.54823 0.55547 0.56158 Alpha virt. eigenvalues -- 0.57032 0.57550 0.57972 0.58061 0.58895 Alpha virt. eigenvalues -- 0.59015 0.60612 0.60789 0.61092 0.61830 Alpha virt. eigenvalues -- 0.62186 0.62354 0.62734 0.63260 0.64315 Alpha virt. eigenvalues -- 0.65427 0.66145 0.66681 0.67601 0.67939 Alpha virt. eigenvalues -- 0.68328 0.69059 0.70127 0.71026 0.71979 Alpha virt. eigenvalues -- 0.72013 0.72979 0.73555 0.74444 0.74860 Alpha virt. eigenvalues -- 0.76064 0.76246 0.76935 0.77166 0.78025 Alpha virt. eigenvalues -- 0.78907 0.79609 0.80303 0.80722 0.81310 Alpha virt. eigenvalues -- 0.81571 0.81942 0.83084 0.83528 0.83991 Alpha virt. eigenvalues -- 0.84579 0.85052 0.85716 0.85973 0.86213 Alpha virt. eigenvalues -- 0.87058 0.87733 0.88594 0.89159 0.89859 Alpha virt. eigenvalues -- 0.90547 0.91164 0.91354 0.91755 0.92109 Alpha virt. eigenvalues -- 0.92477 0.93173 0.93481 0.94191 0.95070 Alpha virt. eigenvalues -- 0.95169 0.95703 0.97083 0.97572 0.98604 Alpha virt. eigenvalues -- 0.98829 0.99649 0.99914 1.00710 1.01252 Alpha virt. eigenvalues -- 1.01589 1.01932 1.03100 1.03549 1.03951 Alpha virt. eigenvalues -- 1.04429 1.04763 1.05810 1.06651 1.07390 Alpha virt. eigenvalues -- 1.07759 1.08002 1.08654 1.09664 1.09914 Alpha virt. eigenvalues -- 1.10443 1.11462 1.11937 1.12330 1.12946 Alpha virt. eigenvalues -- 1.13972 1.14499 1.15504 1.16788 1.17299 Alpha virt. eigenvalues -- 1.17491 1.18063 1.18525 1.19035 1.19678 Alpha virt. eigenvalues -- 1.20620 1.21444 1.22027 1.22642 1.23322 Alpha virt. eigenvalues -- 1.24059 1.24948 1.26030 1.26550 1.26800 Alpha virt. eigenvalues -- 1.27559 1.28210 1.29444 1.30430 1.30508 Alpha virt. eigenvalues -- 1.31651 1.32576 1.33624 1.33913 1.35247 Alpha virt. eigenvalues -- 1.36389 1.36546 1.36733 1.38491 1.38695 Alpha virt. eigenvalues -- 1.39349 1.40489 1.41306 1.41780 1.42451 Alpha virt. eigenvalues -- 1.42577 1.43054 1.44308 1.45240 1.46379 Alpha virt. eigenvalues -- 1.46759 1.47139 1.47700 1.48390 1.49471 Alpha virt. eigenvalues -- 1.50249 1.50718 1.51488 1.52351 1.53051 Alpha virt. eigenvalues -- 1.53949 1.54293 1.55126 1.55876 1.56940 Alpha virt. eigenvalues -- 1.57936 1.58396 1.59172 1.59793 1.60220 Alpha virt. eigenvalues -- 1.60872 1.61213 1.62003 1.62670 1.62828 Alpha virt. eigenvalues -- 1.63824 1.63850 1.64302 1.64916 1.66199 Alpha virt. eigenvalues -- 1.66754 1.67506 1.68325 1.68395 1.69125 Alpha virt. eigenvalues -- 1.69702 1.70620 1.70872 1.72833 1.73117 Alpha virt. eigenvalues -- 1.73515 1.74249 1.75815 1.76161 1.76603 Alpha virt. eigenvalues -- 1.77478 1.78021 1.78648 1.79682 1.80986 Alpha virt. eigenvalues -- 1.81943 1.82821 1.83098 1.83985 1.84708 Alpha virt. eigenvalues -- 1.85109 1.85853 1.87388 1.87905 1.88638 Alpha virt. eigenvalues -- 1.89971 1.90691 1.91470 1.91864 1.92328 Alpha virt. eigenvalues -- 1.93494 1.94843 1.95160 1.96224 1.97163 Alpha virt. eigenvalues -- 1.98386 1.99152 1.99893 2.00263 2.01265 Alpha virt. eigenvalues -- 2.02140 2.02277 2.04264 2.04887 2.05506 Alpha virt. eigenvalues -- 2.06335 2.07417 2.09205 2.09923 2.10437 Alpha virt. eigenvalues -- 2.12566 2.13297 2.13727 2.14597 2.15447 Alpha virt. eigenvalues -- 2.16061 2.16944 2.17865 2.18124 2.19490 Alpha virt. eigenvalues -- 2.20394 2.21248 2.22240 2.22835 2.23771 Alpha virt. eigenvalues -- 2.24933 2.25089 2.26347 2.26970 2.29517 Alpha virt. eigenvalues -- 2.30309 2.30914 2.32913 2.33354 2.35151 Alpha virt. eigenvalues -- 2.36093 2.36445 2.37874 2.38870 2.40646 Alpha virt. eigenvalues -- 2.41755 2.43250 2.44903 2.45295 2.46279 Alpha virt. eigenvalues -- 2.47682 2.48270 2.49319 2.50261 2.51393 Alpha virt. eigenvalues -- 2.52742 2.55129 2.56057 2.58959 2.60911 Alpha virt. eigenvalues -- 2.63054 2.63352 2.64803 2.67055 2.68407 Alpha virt. eigenvalues -- 2.73419 2.74289 2.75641 2.76763 2.78681 Alpha virt. eigenvalues -- 2.79853 2.81645 2.83007 2.86227 2.87560 Alpha virt. eigenvalues -- 2.88210 2.91440 2.94641 2.94929 2.97391 Alpha virt. eigenvalues -- 2.99151 3.00108 3.02878 3.02929 3.05945 Alpha virt. eigenvalues -- 3.08961 3.10534 3.13955 3.16008 3.19829 Alpha virt. eigenvalues -- 3.22512 3.25391 3.26466 3.29748 3.29958 Alpha virt. eigenvalues -- 3.31648 3.32004 3.32748 3.34917 3.35748 Alpha virt. eigenvalues -- 3.37244 3.38254 3.39900 3.41534 3.42148 Alpha virt. eigenvalues -- 3.43424 3.45373 3.46995 3.48443 3.48867 Alpha virt. eigenvalues -- 3.49866 3.50686 3.51189 3.52967 3.53556 Alpha virt. eigenvalues -- 3.53991 3.55578 3.57551 3.57737 3.59446 Alpha virt. eigenvalues -- 3.60162 3.61924 3.62189 3.62907 3.63580 Alpha virt. eigenvalues -- 3.64748 3.66633 3.67229 3.69008 3.70071 Alpha virt. eigenvalues -- 3.70986 3.71331 3.72083 3.74113 3.75667 Alpha virt. eigenvalues -- 3.76307 3.76860 3.77628 3.78364 3.80160 Alpha virt. eigenvalues -- 3.81477 3.82901 3.82963 3.83578 3.84334 Alpha virt. eigenvalues -- 3.86165 3.86524 3.88365 3.89680 3.90336 Alpha virt. eigenvalues -- 3.91764 3.92359 3.93371 3.94657 3.96440 Alpha virt. eigenvalues -- 3.97102 3.97602 3.99484 4.01894 4.02734 Alpha virt. eigenvalues -- 4.03168 4.05116 4.05852 4.08079 4.08799 Alpha virt. eigenvalues -- 4.09093 4.10315 4.10750 4.13039 4.14108 Alpha virt. eigenvalues -- 4.14633 4.15451 4.17035 4.18534 4.19199 Alpha virt. eigenvalues -- 4.22193 4.22586 4.23633 4.24866 4.25772 Alpha virt. eigenvalues -- 4.26463 4.27805 4.30461 4.31529 4.32504 Alpha virt. eigenvalues -- 4.33407 4.36364 4.38706 4.39591 4.40868 Alpha virt. eigenvalues -- 4.42827 4.43392 4.45306 4.46104 4.47794 Alpha virt. eigenvalues -- 4.48617 4.49491 4.51348 4.52198 4.54644 Alpha virt. eigenvalues -- 4.55226 4.57189 4.57204 4.58621 4.60507 Alpha virt. eigenvalues -- 4.61559 4.63040 4.63611 4.66073 4.67386 Alpha virt. eigenvalues -- 4.67596 4.69136 4.70086 4.70192 4.71404 Alpha virt. eigenvalues -- 4.72879 4.73858 4.76706 4.79540 4.80010 Alpha virt. eigenvalues -- 4.82739 4.83704 4.85800 4.86376 4.88860 Alpha virt. eigenvalues -- 4.89956 4.90447 4.91346 4.93265 4.95204 Alpha virt. eigenvalues -- 4.97956 4.99125 5.00163 5.01599 5.03794 Alpha virt. eigenvalues -- 5.05303 5.06009 5.08803 5.09508 5.11372 Alpha virt. eigenvalues -- 5.11923 5.13804 5.14157 5.15938 5.16999 Alpha virt. eigenvalues -- 5.18047 5.19309 5.20872 5.21188 5.22480 Alpha virt. eigenvalues -- 5.25985 5.26731 5.29549 5.30628 5.31827 Alpha virt. eigenvalues -- 5.32847 5.32933 5.35578 5.36919 5.38147 Alpha virt. eigenvalues -- 5.38555 5.39803 5.42293 5.43572 5.45471 Alpha virt. eigenvalues -- 5.46252 5.48677 5.49953 5.53507 5.54648 Alpha virt. eigenvalues -- 5.56060 5.58380 5.61642 5.62475 5.63914 Alpha virt. eigenvalues -- 5.64655 5.69127 5.70774 5.74206 5.79754 Alpha virt. eigenvalues -- 5.83353 5.84481 5.87207 5.88916 5.89432 Alpha virt. eigenvalues -- 5.91739 5.93061 5.94885 5.96185 5.97705 Alpha virt. eigenvalues -- 5.98259 6.02221 6.05456 6.08354 6.11761 Alpha virt. eigenvalues -- 6.12991 6.16251 6.18553 6.19655 6.23698 Alpha virt. eigenvalues -- 6.30077 6.32547 6.38541 6.43726 6.48214 Alpha virt. eigenvalues -- 6.52725 6.53981 6.57904 6.59610 6.60980 Alpha virt. eigenvalues -- 6.64184 6.64753 6.66708 6.68706 6.69244 Alpha virt. eigenvalues -- 6.70069 6.73104 6.78871 6.79562 6.80847 Alpha virt. eigenvalues -- 6.81676 6.88530 6.93388 6.97473 7.06204 Alpha virt. eigenvalues -- 7.07143 7.12617 7.16031 7.19046 7.21371 Alpha virt. eigenvalues -- 7.23495 7.26488 7.34187 7.36336 7.46133 Alpha virt. eigenvalues -- 7.55681 7.65089 7.78037 7.87259 7.96371 Alpha virt. eigenvalues -- 8.25294 8.33007 13.41580 14.74835 16.65745 Alpha virt. eigenvalues -- 17.36743 17.58187 17.75128 18.07877 18.38991 Alpha virt. eigenvalues -- 19.56399 Beta occ. eigenvalues -- -19.36763 -19.30693 -19.25037 -10.35631 -10.34925 Beta occ. eigenvalues -- -10.30477 -10.28852 -10.27784 -10.27492 -1.28169 Beta occ. eigenvalues -- -1.12929 -0.96556 -0.91032 -0.85721 -0.79644 Beta occ. eigenvalues -- -0.78023 -0.71523 -0.66470 -0.60793 -0.60545 Beta occ. eigenvalues -- -0.58562 -0.56533 -0.54324 -0.53242 -0.52505 Beta occ. eigenvalues -- -0.50070 -0.48008 -0.46788 -0.46611 -0.45146 Beta occ. eigenvalues -- -0.44372 -0.43405 -0.42843 -0.40413 -0.36076 Beta occ. eigenvalues -- -0.35076 Beta virt. eigenvalues -- -0.03287 0.02678 0.03411 0.03850 0.04023 Beta virt. eigenvalues -- 0.05243 0.05402 0.05695 0.05915 0.06453 Beta virt. eigenvalues -- 0.07927 0.08009 0.08237 0.08677 0.10139 Beta virt. eigenvalues -- 0.10556 0.10943 0.11499 0.11818 0.11981 Beta virt. eigenvalues -- 0.12200 0.12978 0.13451 0.13821 0.14246 Beta virt. eigenvalues -- 0.14635 0.14729 0.14921 0.15670 0.15752 Beta virt. eigenvalues -- 0.16367 0.17184 0.17415 0.18006 0.18591 Beta virt. eigenvalues -- 0.18906 0.19452 0.19934 0.20673 0.21022 Beta virt. eigenvalues -- 0.21533 0.21982 0.23024 0.23287 0.23751 Beta virt. eigenvalues -- 0.24064 0.25104 0.25274 0.25668 0.25949 Beta virt. eigenvalues -- 0.26502 0.26967 0.27505 0.27841 0.28369 Beta virt. eigenvalues -- 0.28747 0.29063 0.29790 0.30092 0.30518 Beta virt. eigenvalues -- 0.30821 0.31210 0.31721 0.32445 0.32770 Beta virt. eigenvalues -- 0.33204 0.33496 0.34185 0.34622 0.35254 Beta virt. eigenvalues -- 0.35387 0.35512 0.36550 0.37147 0.37415 Beta virt. eigenvalues -- 0.37461 0.38016 0.38284 0.38599 0.38933 Beta virt. eigenvalues -- 0.39667 0.40072 0.40783 0.41323 0.41571 Beta virt. eigenvalues -- 0.42138 0.42420 0.42754 0.43222 0.44012 Beta virt. eigenvalues -- 0.44256 0.44404 0.45296 0.45558 0.46061 Beta virt. eigenvalues -- 0.46561 0.47199 0.47407 0.48114 0.48586 Beta virt. eigenvalues -- 0.48955 0.49435 0.50084 0.50476 0.51218 Beta virt. eigenvalues -- 0.51668 0.51973 0.52506 0.53125 0.53219 Beta virt. eigenvalues -- 0.53731 0.54114 0.54738 0.54854 0.55636 Beta virt. eigenvalues -- 0.56190 0.57082 0.57613 0.58038 0.58117 Beta virt. eigenvalues -- 0.58968 0.59073 0.60652 0.60828 0.61105 Beta virt. eigenvalues -- 0.61851 0.62322 0.62419 0.62757 0.63314 Beta virt. eigenvalues -- 0.64391 0.65449 0.66165 0.66730 0.67671 Beta virt. eigenvalues -- 0.68010 0.68372 0.69096 0.70171 0.71090 Beta virt. eigenvalues -- 0.71966 0.72040 0.73017 0.73602 0.74516 Beta virt. eigenvalues -- 0.74878 0.76115 0.76378 0.76960 0.77245 Beta virt. eigenvalues -- 0.78075 0.79046 0.79675 0.80395 0.80735 Beta virt. eigenvalues -- 0.81452 0.81609 0.82000 0.83144 0.83697 Beta virt. eigenvalues -- 0.84134 0.84669 0.85112 0.85774 0.86046 Beta virt. eigenvalues -- 0.86314 0.87087 0.87784 0.88683 0.89303 Beta virt. eigenvalues -- 0.89909 0.90586 0.91191 0.91423 0.91774 Beta virt. eigenvalues -- 0.92255 0.92604 0.93262 0.93515 0.94232 Beta virt. eigenvalues -- 0.95107 0.95340 0.95844 0.97128 0.97657 Beta virt. eigenvalues -- 0.98672 0.98934 0.99812 1.00059 1.00798 Beta virt. eigenvalues -- 1.01322 1.01676 1.02052 1.03137 1.03600 Beta virt. eigenvalues -- 1.04013 1.04500 1.04869 1.06046 1.06663 Beta virt. eigenvalues -- 1.07517 1.07807 1.08060 1.08760 1.09683 Beta virt. eigenvalues -- 1.09993 1.10501 1.11566 1.12085 1.12382 Beta virt. eigenvalues -- 1.12978 1.13979 1.14575 1.15534 1.16814 Beta virt. eigenvalues -- 1.17342 1.17489 1.18191 1.18561 1.19059 Beta virt. eigenvalues -- 1.19719 1.20666 1.21574 1.22044 1.22674 Beta virt. eigenvalues -- 1.23346 1.24113 1.25059 1.26059 1.26562 Beta virt. eigenvalues -- 1.26952 1.27607 1.28252 1.29623 1.30458 Beta virt. eigenvalues -- 1.30567 1.31673 1.32595 1.33686 1.34084 Beta virt. eigenvalues -- 1.35286 1.36406 1.36598 1.36762 1.38551 Beta virt. eigenvalues -- 1.38816 1.39387 1.40573 1.41315 1.41804 Beta virt. eigenvalues -- 1.42513 1.42610 1.43089 1.44364 1.45270 Beta virt. eigenvalues -- 1.46410 1.46849 1.47310 1.47767 1.48468 Beta virt. eigenvalues -- 1.49551 1.50269 1.50754 1.51569 1.52394 Beta virt. eigenvalues -- 1.53226 1.54033 1.54333 1.55202 1.55948 Beta virt. eigenvalues -- 1.57036 1.58003 1.58445 1.59212 1.59850 Beta virt. eigenvalues -- 1.60310 1.60974 1.61262 1.62118 1.62702 Beta virt. eigenvalues -- 1.62855 1.63858 1.63892 1.64376 1.65072 Beta virt. eigenvalues -- 1.66322 1.66798 1.67547 1.68353 1.68433 Beta virt. eigenvalues -- 1.69188 1.69750 1.70649 1.70920 1.72876 Beta virt. eigenvalues -- 1.73156 1.73602 1.74300 1.75883 1.76226 Beta virt. eigenvalues -- 1.76643 1.77547 1.78151 1.78770 1.79725 Beta virt. eigenvalues -- 1.81083 1.81982 1.82867 1.83127 1.84039 Beta virt. eigenvalues -- 1.84769 1.85146 1.85908 1.87428 1.88016 Beta virt. eigenvalues -- 1.88740 1.90045 1.90750 1.91548 1.92019 Beta virt. eigenvalues -- 1.92440 1.93668 1.94890 1.95239 1.96492 Beta virt. eigenvalues -- 1.97320 1.98455 1.99251 1.99951 2.00537 Beta virt. eigenvalues -- 2.01477 2.02276 2.02392 2.04480 2.05041 Beta virt. eigenvalues -- 2.05680 2.06577 2.07737 2.09303 2.10087 Beta virt. eigenvalues -- 2.10669 2.12763 2.13653 2.14022 2.14928 Beta virt. eigenvalues -- 2.15657 2.16462 2.17077 2.18161 2.18558 Beta virt. eigenvalues -- 2.20006 2.20576 2.21685 2.22459 2.23044 Beta virt. eigenvalues -- 2.24000 2.25156 2.25469 2.26573 2.27301 Beta virt. eigenvalues -- 2.30099 2.30357 2.31316 2.32992 2.33877 Beta virt. eigenvalues -- 2.35525 2.36453 2.36815 2.37962 2.39009 Beta virt. eigenvalues -- 2.40877 2.41975 2.43510 2.45065 2.45832 Beta virt. eigenvalues -- 2.46582 2.47878 2.48501 2.49529 2.50463 Beta virt. eigenvalues -- 2.51915 2.53018 2.55439 2.56222 2.59294 Beta virt. eigenvalues -- 2.61052 2.63177 2.63537 2.64931 2.67242 Beta virt. eigenvalues -- 2.68529 2.73757 2.74555 2.75909 2.77259 Beta virt. eigenvalues -- 2.78998 2.80131 2.81870 2.83358 2.86436 Beta virt. eigenvalues -- 2.87712 2.88427 2.91760 2.94723 2.95470 Beta virt. eigenvalues -- 2.97608 2.99319 3.00365 3.02957 3.03328 Beta virt. eigenvalues -- 3.06027 3.09039 3.10586 3.14125 3.16367 Beta virt. eigenvalues -- 3.20007 3.23080 3.25564 3.26653 3.29926 Beta virt. eigenvalues -- 3.30153 3.31707 3.32549 3.33065 3.35801 Beta virt. eigenvalues -- 3.35962 3.37370 3.38431 3.39923 3.41582 Beta virt. eigenvalues -- 3.42216 3.43476 3.45513 3.47129 3.48479 Beta virt. eigenvalues -- 3.48915 3.49916 3.50699 3.51249 3.52997 Beta virt. eigenvalues -- 3.53615 3.54056 3.55620 3.57578 3.57757 Beta virt. eigenvalues -- 3.59484 3.60183 3.61961 3.62224 3.62974 Beta virt. eigenvalues -- 3.63640 3.64815 3.66722 3.67256 3.69024 Beta virt. eigenvalues -- 3.70102 3.71028 3.71364 3.72113 3.74152 Beta virt. eigenvalues -- 3.75710 3.76392 3.76897 3.77673 3.78397 Beta virt. eigenvalues -- 3.80249 3.81555 3.82923 3.83045 3.83616 Beta virt. eigenvalues -- 3.84379 3.86202 3.86605 3.88425 3.89748 Beta virt. eigenvalues -- 3.90377 3.91784 3.92380 3.93415 3.94678 Beta virt. eigenvalues -- 3.96468 3.97162 3.97744 3.99532 4.01918 Beta virt. eigenvalues -- 4.02804 4.03412 4.05171 4.05942 4.08130 Beta virt. eigenvalues -- 4.08867 4.09142 4.10361 4.10914 4.13086 Beta virt. eigenvalues -- 4.14233 4.14725 4.15610 4.17119 4.18677 Beta virt. eigenvalues -- 4.19255 4.22244 4.22800 4.23936 4.25028 Beta virt. eigenvalues -- 4.25853 4.26542 4.27848 4.30524 4.31688 Beta virt. eigenvalues -- 4.32700 4.33503 4.36590 4.38806 4.39745 Beta virt. eigenvalues -- 4.41546 4.43238 4.43773 4.45590 4.46239 Beta virt. eigenvalues -- 4.48113 4.49427 4.49800 4.51571 4.52229 Beta virt. eigenvalues -- 4.54949 4.55261 4.57373 4.57627 4.58998 Beta virt. eigenvalues -- 4.60569 4.61724 4.63172 4.63723 4.66369 Beta virt. eigenvalues -- 4.67595 4.68071 4.69209 4.70212 4.70689 Beta virt. eigenvalues -- 4.71492 4.72967 4.73897 4.76809 4.79747 Beta virt. eigenvalues -- 4.80286 4.82975 4.83732 4.85867 4.86555 Beta virt. eigenvalues -- 4.89163 4.90081 4.90495 4.91500 4.93338 Beta virt. eigenvalues -- 4.95249 4.97991 4.99159 5.00356 5.01626 Beta virt. eigenvalues -- 5.03888 5.05359 5.06091 5.08859 5.09704 Beta virt. eigenvalues -- 5.11408 5.11990 5.13900 5.14323 5.16034 Beta virt. eigenvalues -- 5.17040 5.18076 5.19354 5.20912 5.21299 Beta virt. eigenvalues -- 5.22586 5.26083 5.26753 5.29644 5.30677 Beta virt. eigenvalues -- 5.31846 5.32893 5.32955 5.35601 5.36933 Beta virt. eigenvalues -- 5.38196 5.38602 5.39838 5.42349 5.43597 Beta virt. eigenvalues -- 5.45504 5.46279 5.48735 5.50000 5.53532 Beta virt. eigenvalues -- 5.54740 5.56133 5.58498 5.61727 5.62514 Beta virt. eigenvalues -- 5.64024 5.64765 5.69299 5.71223 5.74305 Beta virt. eigenvalues -- 5.79993 5.83384 5.84701 5.87897 5.88953 Beta virt. eigenvalues -- 5.90109 5.91856 5.93736 5.95301 5.96687 Beta virt. eigenvalues -- 5.97901 5.98542 6.02250 6.06366 6.08389 Beta virt. eigenvalues -- 6.12038 6.13328 6.16868 6.20456 6.20479 Beta virt. eigenvalues -- 6.27218 6.31372 6.34978 6.38988 6.45698 Beta virt. eigenvalues -- 6.48820 6.54175 6.55988 6.58771 6.61041 Beta virt. eigenvalues -- 6.61462 6.64313 6.65766 6.66936 6.68931 Beta virt. eigenvalues -- 6.69627 6.71854 6.73229 6.79530 6.81354 Beta virt. eigenvalues -- 6.84878 6.86597 6.90066 6.96436 7.00717 Beta virt. eigenvalues -- 7.06257 7.07172 7.17013 7.18187 7.19133 Beta virt. eigenvalues -- 7.22585 7.25272 7.27391 7.35614 7.36452 Beta virt. eigenvalues -- 7.49167 7.55728 7.65092 7.78963 7.88609 Beta virt. eigenvalues -- 7.96375 8.26331 8.33012 13.44372 14.76336 Beta virt. eigenvalues -- 16.65750 17.36749 17.58209 17.75130 18.07883 Beta virt. eigenvalues -- 18.39000 19.56403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405270 0.451557 -0.011752 0.008190 -0.051357 -0.041909 2 C 0.451557 6.726514 0.347667 0.528297 -0.575542 -0.082739 3 H -0.011752 0.347667 0.359742 -0.002994 -0.047809 0.001506 4 H 0.008190 0.528297 -0.002994 0.414959 -0.121470 0.018828 5 C -0.051357 -0.575542 -0.047809 -0.121470 6.207557 -0.096879 6 C -0.041909 -0.082739 0.001506 0.018828 -0.096879 6.171501 7 H -0.035803 -0.084190 0.007087 -0.005338 -0.200135 0.358492 8 H 0.001029 0.022909 0.004962 0.001001 -0.255517 0.365849 9 C 0.004191 -0.011492 -0.000049 -0.000798 0.166799 -0.046649 10 H 0.002352 0.005287 -0.000408 0.000622 0.000457 -0.018494 11 H 0.002207 0.002741 -0.010414 -0.000209 0.013945 -0.035769 12 C -0.003301 -0.021192 -0.000402 -0.001912 -0.053308 0.017754 13 H 0.000421 -0.002756 -0.000113 -0.000246 0.017583 -0.027819 14 H -0.000362 -0.001160 -0.000193 -0.000218 -0.013312 0.018020 15 C 0.017892 -0.007358 -0.026190 -0.034915 -0.226290 -0.111567 16 H -0.003982 -0.020537 0.006711 -0.005524 -0.027521 -0.012918 17 H 0.002293 0.013169 -0.003053 -0.001046 -0.081546 -0.047962 18 H -0.001487 -0.039271 -0.004504 -0.007300 -0.046614 0.003346 19 O 0.023508 0.049160 0.004517 0.029903 -0.767223 0.140668 20 H -0.008426 -0.051944 0.000428 -0.005968 0.059131 -0.019050 21 O 0.000263 0.001349 -0.000030 0.000046 0.015032 0.029608 22 O 0.000067 -0.002387 -0.000250 -0.000131 -0.013664 0.065322 7 8 9 10 11 12 1 H -0.035803 0.001029 0.004191 0.002352 0.002207 -0.003301 2 C -0.084190 0.022909 -0.011492 0.005287 0.002741 -0.021192 3 H 0.007087 0.004962 -0.000049 -0.000408 -0.010414 -0.000402 4 H -0.005338 0.001001 -0.000798 0.000622 -0.000209 -0.001912 5 C -0.200135 -0.255517 0.166799 0.000457 0.013945 -0.053308 6 C 0.358492 0.365849 -0.046649 -0.018494 -0.035769 0.017754 7 H 0.675619 0.086483 -0.087031 -0.017364 0.002811 0.025307 8 H 0.086483 0.592574 -0.067849 -0.012518 0.008321 -0.000767 9 C -0.087031 -0.067849 5.933537 0.411180 0.457056 -0.240715 10 H -0.017364 -0.012518 0.411180 0.444638 0.012557 -0.053557 11 H 0.002811 0.008321 0.457056 0.012557 0.438502 -0.057811 12 C 0.025307 -0.000767 -0.240715 -0.053557 -0.057811 5.953174 13 H -0.014450 -0.007334 0.006824 0.021480 0.000957 0.338603 14 H 0.008707 0.003903 -0.093354 -0.043976 -0.026174 0.414928 15 C 0.014137 -0.037025 -0.026654 -0.008890 0.000309 0.015114 16 H 0.012833 0.013779 -0.008245 -0.006691 -0.003960 0.009751 17 H 0.000845 -0.023695 0.009121 -0.001305 0.000783 0.002060 18 H -0.001831 -0.008024 -0.000773 0.000072 0.000853 -0.000024 19 O 0.031571 0.058511 -0.015363 0.001471 -0.001069 0.002923 20 H 0.017825 -0.016648 0.000482 0.000149 0.000879 0.002190 21 O -0.007129 -0.029025 0.046356 -0.005841 0.013067 -0.078885 22 O -0.002528 -0.066488 -0.021820 0.008701 -0.007154 -0.016469 13 14 15 16 17 18 1 H 0.000421 -0.000362 0.017892 -0.003982 0.002293 -0.001487 2 C -0.002756 -0.001160 -0.007358 -0.020537 0.013169 -0.039271 3 H -0.000113 -0.000193 -0.026190 0.006711 -0.003053 -0.004504 4 H -0.000246 -0.000218 -0.034915 -0.005524 -0.001046 -0.007300 5 C 0.017583 -0.013312 -0.226290 -0.027521 -0.081546 -0.046614 6 C -0.027819 0.018020 -0.111567 -0.012918 -0.047962 0.003346 7 H -0.014450 0.008707 0.014137 0.012833 0.000845 -0.001831 8 H -0.007334 0.003903 -0.037025 0.013779 -0.023695 -0.008024 9 C 0.006824 -0.093354 -0.026654 -0.008245 0.009121 -0.000773 10 H 0.021480 -0.043976 -0.008890 -0.006691 -0.001305 0.000072 11 H 0.000957 -0.026174 0.000309 -0.003960 0.000783 0.000853 12 C 0.338603 0.414928 0.015114 0.009751 0.002060 -0.000024 13 H 0.465183 -0.081803 0.002007 -0.000081 0.000367 0.000074 14 H -0.081803 0.523239 0.003821 0.001292 -0.000085 0.000076 15 C 0.002007 0.003821 6.552894 0.347352 0.445071 0.477677 16 H -0.000081 0.001292 0.347352 0.399434 0.000148 -0.033364 17 H 0.000367 -0.000085 0.445071 0.000148 0.385040 0.003522 18 H 0.000074 0.000076 0.477677 -0.033364 0.003522 0.429899 19 O -0.001806 0.000566 0.049129 -0.002246 0.012580 0.008248 20 H 0.000330 -0.000147 0.017738 -0.001702 0.006627 0.013528 21 O -0.082945 0.071041 -0.009590 -0.003129 -0.000987 0.000005 22 O -0.001729 0.002248 0.000934 -0.000060 -0.000269 0.000128 19 20 21 22 1 H 0.023508 -0.008426 0.000263 0.000067 2 C 0.049160 -0.051944 0.001349 -0.002387 3 H 0.004517 0.000428 -0.000030 -0.000250 4 H 0.029903 -0.005968 0.000046 -0.000131 5 C -0.767223 0.059131 0.015032 -0.013664 6 C 0.140668 -0.019050 0.029608 0.065322 7 H 0.031571 0.017825 -0.007129 -0.002528 8 H 0.058511 -0.016648 -0.029025 -0.066488 9 C -0.015363 0.000482 0.046356 -0.021820 10 H 0.001471 0.000149 -0.005841 0.008701 11 H -0.001069 0.000879 0.013067 -0.007154 12 C 0.002923 0.002190 -0.078885 -0.016469 13 H -0.001806 0.000330 -0.082945 -0.001729 14 H 0.000566 -0.000147 0.071041 0.002248 15 C 0.049129 0.017738 -0.009590 0.000934 16 H -0.002246 -0.001702 -0.003129 -0.000060 17 H 0.012580 0.006627 -0.000987 -0.000269 18 H 0.008248 0.013528 0.000005 0.000128 19 O 9.158346 0.144950 -0.001169 0.000759 20 H 0.144950 0.694952 0.000121 -0.000985 21 O -0.001169 0.000121 8.529870 -0.292747 22 O 0.000759 -0.000985 -0.292747 8.678664 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002682 -0.001510 0.001217 -0.000760 0.002829 -0.001787 2 C -0.001510 0.021999 -0.003131 0.006583 -0.008607 0.002135 3 H 0.001217 -0.003131 -0.000090 -0.001223 0.001349 0.000228 4 H -0.000760 0.006583 -0.001223 0.003949 -0.005535 0.000508 5 C 0.002829 -0.008607 0.001349 -0.005535 0.022935 0.001944 6 C -0.001787 0.002135 0.000228 0.000508 0.001944 -0.000714 7 H 0.001416 -0.003712 -0.000115 -0.000318 -0.007639 0.002669 8 H 0.000339 -0.002325 -0.000070 -0.000290 -0.000826 -0.009819 9 C -0.000059 -0.003812 0.001258 -0.001687 -0.000166 0.000451 10 H -0.000326 -0.001020 0.000311 -0.000260 0.001722 -0.002815 11 H 0.000052 -0.004819 0.000191 -0.001088 0.005484 -0.009807 12 C 0.000361 -0.001594 -0.000125 -0.000143 -0.000805 0.003497 13 H -0.000005 0.000580 0.000003 0.000045 -0.001605 0.002442 14 H 0.000038 0.000103 0.000112 -0.000003 -0.002485 -0.000237 15 C 0.000729 0.000438 -0.000152 0.000323 -0.000956 0.005264 16 H 0.000232 -0.000338 -0.000093 0.000327 -0.001440 0.003130 17 H 0.000115 0.001348 -0.000113 0.000427 -0.000088 0.003688 18 H -0.000143 -0.000392 0.000150 -0.000503 -0.000021 -0.002284 19 O -0.000320 -0.000701 0.000046 -0.000036 -0.000840 -0.000093 20 H 0.000038 -0.001250 0.000020 -0.000215 -0.001112 0.000024 21 O -0.000006 -0.000451 -0.000041 -0.000028 0.006026 -0.007230 22 O 0.000012 0.000597 0.000051 0.000021 -0.003643 0.012086 7 8 9 10 11 12 1 H 0.001416 0.000339 -0.000059 -0.000326 0.000052 0.000361 2 C -0.003712 -0.002325 -0.003812 -0.001020 -0.004819 -0.001594 3 H -0.000115 -0.000070 0.001258 0.000311 0.000191 -0.000125 4 H -0.000318 -0.000290 -0.001687 -0.000260 -0.001088 -0.000143 5 C -0.007639 -0.000826 -0.000166 0.001722 0.005484 -0.000805 6 C 0.002669 -0.009819 0.000451 -0.002815 -0.009807 0.003497 7 H 0.006556 0.003397 -0.006407 0.003315 0.002174 0.002822 8 H 0.003397 0.023364 -0.013432 0.004292 0.006654 0.005301 9 C -0.006407 -0.013432 0.048590 -0.008703 -0.016117 -0.009661 10 H 0.003315 0.004292 -0.008703 -0.007623 0.008776 0.002720 11 H 0.002174 0.006654 -0.016117 0.008776 0.029198 -0.001448 12 C 0.002822 0.005301 -0.009661 0.002720 -0.001448 0.007981 13 H -0.002669 -0.004686 0.011617 -0.002397 -0.001757 -0.000011 14 H -0.001972 -0.003791 0.010779 0.000463 -0.012299 -0.014632 15 C -0.001581 -0.004258 0.002690 -0.000326 -0.002175 -0.000803 16 H -0.000062 -0.000864 0.000561 0.000119 -0.000414 -0.000002 17 H -0.000743 -0.001649 -0.001184 0.000039 -0.000410 -0.000529 18 H 0.000134 0.000330 0.000608 -0.000150 -0.000074 0.000103 19 O 0.001131 -0.000555 0.000308 -0.000011 -0.000302 0.000122 20 H 0.000639 0.001205 0.000491 0.000166 0.000207 0.000120 21 O 0.003255 0.015478 -0.014501 0.004719 0.004999 -0.026061 22 O -0.001715 -0.021238 0.010600 -0.003298 -0.002387 0.017591 13 14 15 16 17 18 1 H -0.000005 0.000038 0.000729 0.000232 0.000115 -0.000143 2 C 0.000580 0.000103 0.000438 -0.000338 0.001348 -0.000392 3 H 0.000003 0.000112 -0.000152 -0.000093 -0.000113 0.000150 4 H 0.000045 -0.000003 0.000323 0.000327 0.000427 -0.000503 5 C -0.001605 -0.002485 -0.000956 -0.001440 -0.000088 -0.000021 6 C 0.002442 -0.000237 0.005264 0.003130 0.003688 -0.002284 7 H -0.002669 -0.001972 -0.001581 -0.000062 -0.000743 0.000134 8 H -0.004686 -0.003791 -0.004258 -0.000864 -0.001649 0.000330 9 C 0.011617 0.010779 0.002690 0.000561 -0.001184 0.000608 10 H -0.002397 0.000463 -0.000326 0.000119 0.000039 -0.000150 11 H -0.001757 -0.012299 -0.002175 -0.000414 -0.000410 -0.000074 12 C -0.000011 -0.014632 -0.000803 -0.000002 -0.000529 0.000103 13 H -0.004780 0.005793 0.000284 -0.000012 0.000028 0.000013 14 H 0.005793 0.019007 0.000775 0.000143 -0.000066 0.000053 15 C 0.000284 0.000775 -0.002010 -0.001009 -0.000276 0.001831 16 H -0.000012 0.000143 -0.001009 -0.000599 -0.002039 0.001583 17 H 0.000028 -0.000066 -0.000276 -0.002039 0.000154 0.001418 18 H 0.000013 0.000053 0.001831 0.001583 0.001418 -0.002436 19 O 0.000110 0.000032 0.000577 0.000408 0.000126 -0.000366 20 H -0.000031 0.000003 -0.000407 -0.000022 -0.000615 0.000165 21 O -0.001215 0.003204 -0.002489 -0.000142 -0.000024 -0.000119 22 O -0.006191 -0.000874 0.002813 0.000298 0.000358 0.000037 19 20 21 22 1 H -0.000320 0.000038 -0.000006 0.000012 2 C -0.000701 -0.001250 -0.000451 0.000597 3 H 0.000046 0.000020 -0.000041 0.000051 4 H -0.000036 -0.000215 -0.000028 0.000021 5 C -0.000840 -0.001112 0.006026 -0.003643 6 C -0.000093 0.000024 -0.007230 0.012086 7 H 0.001131 0.000639 0.003255 -0.001715 8 H -0.000555 0.001205 0.015478 -0.021238 9 C 0.000308 0.000491 -0.014501 0.010600 10 H -0.000011 0.000166 0.004719 -0.003298 11 H -0.000302 0.000207 0.004999 -0.002387 12 C 0.000122 0.000120 -0.026061 0.017591 13 H 0.000110 -0.000031 -0.001215 -0.006191 14 H 0.000032 0.000003 0.003204 -0.000874 15 C 0.000577 -0.000407 -0.002489 0.002813 16 H 0.000408 -0.000022 -0.000142 0.000298 17 H 0.000126 -0.000615 -0.000024 0.000358 18 H -0.000366 0.000165 -0.000119 0.000037 19 O 0.000202 0.000137 -0.000132 0.000109 20 H 0.000137 0.000633 0.000194 -0.000349 21 O -0.000132 0.000194 0.470327 -0.160322 22 O 0.000109 -0.000349 -0.160322 0.853275 Mulliken charges and spin densities: 1 2 1 H 0.239140 -0.000218 2 C -1.248081 0.000120 3 H 0.375543 -0.000219 4 H 0.186221 0.000094 5 C 2.097683 0.006522 6 C -0.649138 0.003280 7 H 0.214082 0.000574 8 H 0.365571 -0.003444 9 C -0.414751 0.012226 10 H 0.260079 -0.000288 11 H 0.187572 0.004638 12 C -0.253459 -0.015197 13 H 0.367253 -0.004444 14 H 0.212946 0.004145 15 C -1.455596 -0.000719 16 H 0.338660 -0.000237 17 H 0.278323 -0.000038 18 H 0.205765 -0.000064 19 O -0.927931 -0.000048 20 H 0.145542 0.000042 21 O -0.195281 0.295443 22 O -0.330143 0.697832 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.447177 -0.000224 5 C 2.097683 0.006522 6 C -0.069485 0.000411 9 C 0.032900 0.016575 12 C 0.326740 -0.015495 15 C -0.632848 -0.001058 19 O -0.782389 -0.000006 21 O -0.195281 0.295443 22 O -0.330143 0.697832 APT charges: 1 1 H -0.007282 2 C -0.005079 3 H 0.001479 4 H -0.002923 5 C 0.534329 6 C -0.006276 7 H -0.023408 8 H -0.020360 9 C 0.039846 10 H -0.009007 11 H -0.012472 12 C 0.379582 13 H -0.001990 14 H -0.021052 15 C -0.028764 16 H -0.001695 17 H -0.017054 18 H -0.004993 19 O -0.639983 20 H 0.237189 21 O -0.284184 22 O -0.105903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013805 5 C 0.534329 6 C -0.050043 9 C 0.018366 12 C 0.356539 15 C -0.052505 19 O -0.402794 21 O -0.284184 22 O -0.105903 Electronic spatial extent (au): = 1650.9399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2148 Y= 2.4775 Z= 0.6932 Tot= 2.5816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9579 YY= -53.2479 ZZ= -57.1515 XY= 4.9810 XZ= -4.0329 YZ= -1.6164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1722 YY= 5.5379 ZZ= 1.6343 XY= 4.9810 XZ= -4.0329 YZ= -1.6164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.6313 YYY= -13.9256 ZZZ= -2.5166 XYY= 1.7196 XXY= 22.4310 XXZ= 3.5156 XZZ= 7.5977 YZZ= 0.2518 YYZ= 0.6493 XYZ= 2.6623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1546.1798 YYYY= -326.7295 ZZZZ= -254.3875 XXXY= 24.9044 XXXZ= -26.3617 YYYX= 28.2549 YYYZ= 8.3935 ZZZX= 4.3650 ZZZY= 1.0107 XXYY= -314.0214 XXZZ= -296.9030 YYZZ= -102.8296 XXYZ= -8.7919 YYXZ= 1.8749 ZZXY= -2.9465 N-N= 4.889685623514D+02 E-N=-2.058000439175D+03 KE= 4.593154752715D+02 Exact polarizability: 95.750 -2.021 90.268 -1.084 1.303 80.733 Approx polarizability: 90.238 -2.065 100.558 0.547 3.931 90.816 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00224 0.00080 0.00075 2 C(13) -0.00013 -0.14951 -0.05335 -0.04987 3 H(1) 0.00000 0.01582 0.00564 0.00528 4 H(1) -0.00001 -0.06002 -0.02142 -0.02002 5 C(13) 0.00141 1.58030 0.56389 0.52713 6 C(13) 0.00022 0.24213 0.08640 0.08076 7 H(1) -0.00001 -0.04837 -0.01726 -0.01613 8 H(1) 0.00044 1.98589 0.70862 0.66242 9 C(13) 0.01296 14.57370 5.20026 4.86126 10 H(1) -0.00003 -0.15615 -0.05572 -0.05209 11 H(1) 0.00084 3.74495 1.33629 1.24918 12 C(13) -0.01097 -12.32856 -4.39914 -4.11237 13 H(1) 0.00105 4.71152 1.68119 1.57159 14 H(1) 0.00202 9.04521 3.22755 3.01716 15 C(13) -0.00007 -0.08101 -0.02891 -0.02702 16 H(1) 0.00000 -0.00515 -0.00184 -0.00172 17 H(1) 0.00000 0.00884 0.00315 0.00295 18 H(1) 0.00000 0.00211 0.00075 0.00070 19 O(17) -0.00003 0.01547 0.00552 0.00516 20 H(1) 0.00000 0.01858 0.00663 0.00620 21 O(17) 0.04194 -25.42125 -9.07093 -8.47962 22 O(17) 0.03988 -24.17496 -8.62623 -8.06390 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001072 -0.000490 -0.000582 2 Atom 0.001216 -0.000165 -0.001051 3 Atom 0.001180 -0.000244 -0.000936 4 Atom 0.000979 -0.000399 -0.000580 5 Atom 0.005434 -0.002733 -0.002701 6 Atom 0.008959 -0.003848 -0.005111 7 Atom 0.004078 -0.002799 -0.001280 8 Atom 0.015405 -0.006709 -0.008695 9 Atom 0.024895 -0.009612 -0.015283 10 Atom 0.002627 -0.001258 -0.001369 11 Atom 0.000706 0.002440 -0.003146 12 Atom -0.000162 0.010098 -0.009935 13 Atom -0.008030 0.007054 0.000976 14 Atom -0.008143 0.015556 -0.007413 15 Atom 0.002051 -0.001162 -0.000889 16 Atom 0.001535 -0.000971 -0.000564 17 Atom 0.002182 -0.001445 -0.000737 18 Atom 0.001179 -0.000674 -0.000505 19 Atom 0.002689 -0.001301 -0.001388 20 Atom 0.002363 -0.001014 -0.001349 21 Atom 1.140899 -0.616424 -0.524475 22 Atom 2.126759 -1.175459 -0.951300 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000770 0.000672 -0.000266 2 Atom -0.000879 0.000254 -0.000053 3 Atom -0.001093 0.000068 0.000013 4 Atom -0.000433 0.000100 -0.000024 5 Atom -0.000717 -0.000839 0.000028 6 Atom -0.004880 0.002963 -0.000730 7 Atom -0.002254 0.004210 -0.000949 8 Atom -0.000038 0.000069 0.000650 9 Atom -0.012392 -0.000687 0.000635 10 Atom -0.005932 -0.004849 0.003016 11 Atom -0.004055 0.000659 -0.001300 12 Atom -0.008857 0.005664 -0.006446 13 Atom -0.005895 0.005313 -0.012655 14 Atom -0.002284 -0.000306 -0.001842 15 Atom -0.000327 -0.001074 0.000110 16 Atom -0.000813 -0.001346 0.000399 17 Atom 0.000356 -0.001717 -0.000147 18 Atom -0.000118 -0.000584 0.000038 19 Atom 0.000575 0.000035 -0.000147 20 Atom 0.000883 0.000311 0.000099 21 Atom 0.605407 -0.782138 -0.285489 22 Atom 1.118207 -1.399281 -0.448943 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.439 -0.157 -0.146 -0.4217 -0.2877 0.8599 1 H(1) Bbb -0.0008 -0.428 -0.153 -0.143 0.2195 0.8877 0.4047 Bcc 0.0016 0.867 0.309 0.289 0.8798 -0.3594 0.3112 Baa -0.0011 -0.145 -0.052 -0.048 -0.1381 -0.0755 0.9875 2 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 0.4206 0.8982 0.1275 Bcc 0.0017 0.224 0.080 0.075 0.8967 -0.4330 0.0923 Baa -0.0010 -0.509 -0.182 -0.170 -0.1831 -0.2991 0.9365 3 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 0.4399 0.8270 0.3502 Bcc 0.0018 0.946 0.338 0.316 0.8792 -0.4760 0.0198 Baa -0.0006 -0.313 -0.112 -0.104 -0.0779 -0.0518 0.9956 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.2717 0.9598 0.0712 Bcc 0.0011 0.592 0.211 0.197 0.9592 -0.2760 0.0607 Baa -0.0028 -0.381 -0.136 -0.127 0.1312 0.7342 0.6661 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.0168 -0.6735 0.7390 Bcc 0.0056 0.749 0.267 0.250 0.9912 -0.0858 -0.1006 Baa -0.0059 -0.786 -0.280 -0.262 -0.3244 -0.4957 0.8056 6 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.1601 0.8106 0.5633 Bcc 0.0112 1.500 0.535 0.500 0.9323 -0.3117 0.1836 Baa -0.0038 -2.006 -0.716 -0.669 -0.5123 -0.5509 0.6588 7 H(1) Bbb -0.0032 -1.726 -0.616 -0.576 -0.0955 0.7990 0.5938 Bcc 0.0070 3.732 1.332 1.245 0.8535 -0.2412 0.4619 Baa -0.0089 -4.743 -1.692 -1.582 -0.0032 -0.2858 0.9583 8 H(1) Bbb -0.0065 -3.476 -1.240 -1.160 0.0008 0.9583 0.2858 Bcc 0.0154 8.219 2.933 2.742 1.0000 -0.0016 0.0028 Baa -0.0154 -2.065 -0.737 -0.689 -0.0482 -0.2107 0.9764 9 C(13) Bbb -0.0135 -1.814 -0.647 -0.605 0.3033 0.9282 0.2153 Bcc 0.0289 3.878 1.384 1.294 0.9517 -0.3065 -0.0192 Baa -0.0057 -3.016 -1.076 -1.006 0.6521 0.7226 0.2294 10 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.2102 -0.4629 0.8611 Bcc 0.0098 5.243 1.871 1.749 0.7285 -0.5133 -0.4537 Baa -0.0035 -1.852 -0.661 -0.618 0.1564 0.3133 0.9367 11 H(1) Bbb -0.0025 -1.319 -0.471 -0.440 0.7714 0.5536 -0.3139 Bcc 0.0059 3.171 1.131 1.058 -0.6169 0.7716 -0.1551 Baa -0.0128 -1.723 -0.615 -0.575 -0.3214 0.1392 0.9367 12 C(13) Bbb -0.0049 -0.662 -0.236 -0.221 0.8066 0.5584 0.1938 Bcc 0.0178 2.385 0.851 0.795 -0.4961 0.8178 -0.2917 Baa -0.0105 -5.598 -1.998 -1.867 0.9107 0.0081 -0.4130 13 H(1) Bbb -0.0088 -4.712 -1.681 -1.572 0.3054 0.6601 0.6863 Bcc 0.0193 10.310 3.679 3.439 -0.2782 0.7512 -0.5987 Baa -0.0086 -4.580 -1.634 -1.528 0.9000 0.1172 0.4198 14 H(1) Bbb -0.0073 -3.911 -1.396 -1.305 -0.4258 0.0303 0.9043 Bcc 0.0159 8.491 3.030 2.832 -0.0933 0.9926 -0.0772 Baa -0.0012 -0.166 -0.059 -0.056 0.3039 -0.0643 0.9505 15 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 0.1107 0.9933 0.0318 Bcc 0.0024 0.327 0.117 0.109 0.9463 -0.0955 -0.3090 Baa -0.0012 -0.652 -0.233 -0.217 0.3798 -0.2050 0.9021 16 H(1) Bbb -0.0012 -0.646 -0.231 -0.216 0.3190 0.9444 0.0803 Bcc 0.0024 1.298 0.463 0.433 0.8683 -0.2572 -0.4241 Baa -0.0015 -0.819 -0.292 -0.273 0.4249 -0.2708 0.8638 17 H(1) Bbb -0.0015 -0.786 -0.281 -0.262 0.0387 0.9588 0.2815 Bcc 0.0030 1.605 0.573 0.535 0.9044 0.0861 -0.4178 Baa -0.0007 -0.367 -0.131 -0.122 0.2829 -0.1850 0.9411 18 H(1) Bbb -0.0007 -0.363 -0.130 -0.121 0.1121 0.9809 0.1592 Bcc 0.0014 0.731 0.261 0.244 0.9526 -0.0605 -0.2982 Baa -0.0015 0.111 0.040 0.037 -0.1003 0.6935 0.7134 19 O(17) Bbb -0.0012 0.089 0.032 0.030 -0.0972 0.7068 -0.7007 Bcc 0.0028 -0.200 -0.072 -0.067 0.9902 0.1396 0.0034 Baa -0.0014 -0.736 -0.263 -0.245 -0.0441 -0.1601 0.9861 20 H(1) Bbb -0.0012 -0.655 -0.234 -0.218 -0.2481 0.9579 0.1445 Bcc 0.0026 1.391 0.496 0.464 0.9677 0.2383 0.0820 Baa -0.8660 62.661 22.359 20.902 0.1326 0.5898 0.7966 21 O(17) Bbb -0.7818 56.570 20.185 18.870 -0.4364 0.7563 -0.4873 Bcc 1.6478 -119.231 -42.545 -39.771 0.8899 0.2830 -0.3576 Baa -1.5281 110.574 39.456 36.884 -0.0994 0.8876 0.4498 22 O(17) Bbb -1.4861 107.536 38.372 35.870 0.4327 -0.3685 0.8228 Bcc 3.0143 -218.111 -77.827 -72.754 0.8960 0.2764 -0.3475 --------------------------------------------------------------------------------- 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 --- -5.3903 -0.0008 -0.0002 0.0009 4.7781 7.4310 Low frequencies --- 30.6331 81.2320 83.6205 Diagonal vibrational polarizability: 37.1849035 14.8836936 101.3990283 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 -- 30.6025 81.2305 83.6163 Red. masses -- 3.8731 10.7523 3.3607 Frc consts -- 0.0021 0.0418 0.0138 IR Inten -- 3.1594 1.6937 2.0983 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.17 0.18 -0.06 0.06 0.03 -0.30 -0.16 -0.06 2 6 -0.03 0.05 0.18 -0.04 0.05 0.03 -0.11 -0.06 -0.02 3 1 0.01 -0.01 0.26 0.01 0.04 0.03 -0.06 0.00 -0.16 4 1 -0.01 0.03 0.24 -0.04 0.09 0.05 -0.08 -0.09 0.18 5 6 0.01 -0.01 -0.01 -0.08 0.02 0.01 0.04 0.02 -0.02 6 6 -0.02 0.03 -0.12 -0.08 -0.02 -0.03 0.01 0.14 -0.13 7 1 -0.11 0.04 -0.13 -0.11 -0.09 -0.03 -0.05 0.25 -0.13 8 1 0.03 0.03 -0.17 -0.07 0.00 0.03 0.06 0.12 -0.25 9 6 0.00 0.04 -0.19 -0.07 0.01 -0.12 0.00 0.10 -0.04 10 1 -0.03 0.13 -0.19 -0.15 0.15 -0.13 -0.09 0.08 -0.04 11 1 0.03 0.02 -0.27 0.00 -0.02 -0.26 0.08 0.13 -0.05 12 6 0.01 -0.03 -0.13 -0.05 -0.12 0.00 0.04 0.01 0.11 13 1 0.05 -0.19 -0.10 0.04 -0.25 0.03 0.14 0.08 0.11 14 1 0.01 0.02 -0.24 -0.02 -0.12 -0.05 0.08 -0.08 0.25 15 6 0.13 -0.16 -0.01 -0.04 0.04 0.02 0.17 0.05 0.00 16 1 0.21 -0.23 0.05 0.03 0.01 0.01 0.02 0.16 -0.07 17 1 0.14 -0.22 -0.15 -0.09 0.01 0.01 0.37 0.18 0.01 18 1 0.15 -0.15 0.08 -0.04 0.11 0.05 0.20 -0.16 0.06 19 8 -0.05 0.06 -0.07 -0.14 0.05 0.04 0.09 -0.06 0.06 20 1 -0.04 0.03 -0.17 -0.20 0.03 0.06 0.18 -0.02 0.08 21 8 -0.03 0.07 0.07 -0.22 -0.13 0.16 -0.16 -0.13 0.08 22 8 -0.02 -0.05 0.24 0.68 0.09 -0.13 -0.07 -0.03 -0.06 4 5 6 A A A Frequencies -- 127.1384 179.3013 235.7096 Red. masses -- 2.3550 3.2537 1.1253 Frc consts -- 0.0224 0.0616 0.0368 IR Inten -- 0.6156 0.6159 10.0104 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.12 0.06 -0.14 -0.01 0.03 -0.34 -0.27 -0.07 2 6 0.10 0.00 0.02 -0.15 -0.03 0.02 0.03 0.01 0.01 3 1 -0.02 -0.04 0.18 -0.24 0.00 0.03 0.38 0.06 -0.32 4 1 0.08 -0.05 -0.19 -0.14 -0.14 0.00 0.07 0.25 0.43 5 6 0.05 -0.02 0.04 -0.03 0.04 0.03 0.00 -0.01 0.01 6 6 0.06 -0.04 0.12 -0.02 0.16 0.11 0.01 -0.02 0.04 7 1 0.11 -0.27 0.13 -0.01 0.18 0.10 0.03 -0.08 0.04 8 1 0.08 0.06 0.35 -0.01 0.15 0.07 0.00 0.00 0.10 9 6 -0.01 0.12 -0.11 0.06 0.11 0.08 0.01 0.02 -0.02 10 1 -0.09 0.39 -0.13 0.20 0.08 0.09 -0.02 0.11 -0.03 11 1 0.01 0.02 -0.38 0.08 0.15 0.15 0.03 0.00 -0.11 12 6 0.01 0.03 -0.01 0.00 -0.07 -0.14 0.01 0.01 0.00 13 1 0.06 0.02 0.00 -0.19 -0.28 -0.14 0.02 0.01 0.00 14 1 0.05 -0.02 0.03 0.15 -0.07 -0.39 0.01 0.01 0.00 15 6 -0.05 -0.05 0.02 -0.14 -0.02 0.01 -0.05 -0.04 0.00 16 1 0.08 -0.15 0.08 -0.25 0.00 0.05 -0.25 0.04 0.01 17 1 -0.22 -0.16 0.00 -0.09 0.01 0.03 0.12 0.07 0.04 18 1 -0.08 0.12 -0.02 -0.15 -0.12 -0.08 -0.04 -0.25 -0.06 19 8 0.07 0.00 -0.02 0.17 -0.01 -0.06 0.01 0.02 -0.04 20 1 0.08 -0.01 -0.04 0.28 0.04 -0.08 -0.23 -0.03 0.21 21 8 -0.14 -0.05 0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 22 8 -0.07 0.01 -0.07 0.07 -0.10 0.04 -0.01 0.01 -0.01 7 8 9 A A A Frequencies -- 257.9002 273.2755 294.2744 Red. masses -- 1.3152 1.8513 1.0382 Frc consts -- 0.0515 0.0815 0.0530 IR Inten -- 3.7101 5.1362 78.6734 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 0.12 0.03 0.00 -0.14 -0.08 -0.19 -0.16 -0.05 2 6 0.08 0.03 0.00 0.09 0.00 -0.05 0.01 0.00 0.00 3 1 0.01 -0.01 0.12 0.24 0.03 -0.19 0.17 0.03 -0.18 4 1 0.06 0.01 -0.14 0.10 0.14 0.07 0.03 0.11 0.21 5 6 0.03 -0.01 0.00 0.04 -0.01 -0.01 0.00 0.00 0.01 6 6 0.01 -0.03 0.01 0.02 0.03 0.01 0.00 -0.02 0.02 7 1 0.02 -0.02 0.01 0.03 0.14 0.01 0.02 -0.04 0.02 8 1 0.01 -0.03 0.01 0.04 0.01 -0.08 0.00 -0.01 0.06 9 6 -0.03 -0.03 0.03 -0.03 0.00 0.12 -0.01 -0.02 0.00 10 1 0.01 -0.08 0.04 0.12 -0.18 0.13 -0.01 -0.01 0.00 11 1 -0.08 -0.03 0.08 -0.10 0.04 0.31 -0.02 -0.02 0.00 12 6 -0.07 -0.01 -0.04 -0.10 -0.01 -0.07 -0.02 0.00 0.00 13 1 -0.12 -0.07 -0.04 -0.23 -0.14 -0.08 -0.02 -0.01 0.00 14 1 -0.04 0.00 -0.11 -0.01 0.00 -0.23 -0.02 0.00 -0.01 15 6 0.04 0.01 0.01 0.08 -0.02 -0.01 0.01 0.02 0.01 16 1 -0.40 0.25 -0.05 0.38 -0.17 0.01 0.11 -0.02 0.00 17 1 0.44 0.29 0.12 -0.15 -0.19 -0.11 -0.09 -0.04 0.00 18 1 0.07 -0.47 -0.04 0.07 0.28 0.08 0.00 0.14 0.03 19 8 0.00 0.01 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.01 20 1 0.14 0.02 -0.19 -0.20 -0.04 0.26 0.56 0.08 -0.67 21 8 -0.07 0.01 -0.01 -0.13 0.01 -0.01 -0.01 0.00 0.00 22 8 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 350.0479 358.7426 427.9553 Red. masses -- 2.2718 2.6595 3.2656 Frc consts -- 0.1640 0.2017 0.3524 IR Inten -- 2.4312 7.8026 9.5897 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.11 -0.07 -0.26 0.22 0.17 -0.10 -0.14 -0.01 2 6 -0.13 -0.05 -0.06 -0.06 0.01 0.18 -0.06 -0.09 0.00 3 1 -0.28 0.04 -0.12 -0.02 -0.06 0.28 -0.22 0.00 -0.06 4 1 -0.12 -0.23 -0.08 -0.02 -0.07 0.37 -0.04 -0.29 0.01 5 6 -0.02 0.03 -0.02 0.04 -0.02 -0.04 0.06 0.00 0.03 6 6 0.03 -0.06 0.15 0.03 -0.11 -0.01 0.10 -0.05 -0.02 7 1 0.21 -0.28 0.16 0.06 -0.17 -0.01 0.05 -0.01 -0.02 8 1 -0.06 0.00 0.42 -0.03 -0.11 0.06 0.06 -0.09 -0.07 9 6 0.00 0.02 0.05 -0.02 -0.10 -0.02 0.20 -0.08 0.00 10 1 0.01 0.15 0.04 -0.01 -0.14 -0.01 0.41 -0.33 0.03 11 1 -0.03 -0.03 -0.07 -0.09 -0.12 0.02 0.02 -0.03 0.30 12 6 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 0.17 0.05 -0.11 13 1 -0.07 -0.03 0.01 0.00 0.01 0.00 0.24 -0.08 -0.08 14 1 0.01 -0.01 -0.03 -0.08 0.01 0.01 0.17 0.06 -0.14 15 6 0.17 0.01 0.00 -0.01 0.19 -0.03 -0.08 -0.02 0.01 16 1 0.25 0.03 -0.08 0.07 0.27 -0.21 -0.18 0.00 0.07 17 1 0.31 0.04 -0.09 -0.12 0.21 0.19 -0.11 -0.01 0.08 18 1 0.22 -0.04 0.23 -0.03 0.38 -0.03 -0.11 -0.05 -0.15 19 8 -0.06 0.10 -0.10 0.13 -0.02 -0.12 -0.10 0.08 0.02 20 1 -0.20 0.03 -0.06 -0.07 -0.04 0.14 -0.12 0.02 -0.14 21 8 0.02 -0.01 -0.01 -0.04 0.01 0.01 -0.15 0.02 0.08 22 8 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.05 0.10 -0.02 13 14 15 A A A Frequencies -- 460.7249 473.2078 509.5078 Red. masses -- 3.3098 2.6165 3.0783 Frc consts -- 0.4139 0.3452 0.4708 IR Inten -- 5.6672 9.2756 2.0934 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.14 -0.11 0.20 -0.35 -0.01 -0.17 -0.06 -0.01 2 6 -0.06 0.07 -0.09 0.07 -0.15 -0.01 -0.02 -0.05 0.02 3 1 -0.19 0.21 -0.26 0.00 -0.06 -0.13 -0.19 0.04 -0.04 4 1 -0.07 -0.02 -0.16 0.05 -0.16 -0.14 0.02 -0.30 0.13 5 6 0.01 0.15 0.09 0.02 -0.08 0.13 0.14 0.04 -0.01 6 6 -0.07 -0.08 -0.04 -0.03 0.04 -0.05 0.12 -0.04 -0.04 7 1 -0.20 -0.14 -0.04 -0.27 0.26 -0.06 0.16 -0.07 -0.04 8 1 -0.19 -0.14 -0.04 0.11 0.01 -0.33 0.14 0.00 0.03 9 6 -0.04 -0.18 -0.09 -0.04 0.02 -0.03 -0.07 0.03 0.01 10 1 -0.07 -0.21 -0.09 -0.08 0.05 -0.03 -0.11 -0.06 0.01 11 1 -0.09 -0.18 -0.06 0.00 0.03 -0.06 -0.17 0.00 0.05 12 6 -0.04 -0.03 0.00 -0.02 0.01 0.02 -0.08 0.13 0.02 13 1 0.08 0.03 0.01 0.01 0.08 0.01 -0.02 0.48 -0.02 14 1 -0.17 0.01 0.10 -0.03 -0.01 0.08 -0.07 0.00 0.35 15 6 0.00 -0.08 0.09 -0.02 0.05 0.18 -0.03 -0.01 -0.06 16 1 -0.01 -0.22 0.32 0.01 0.15 0.01 -0.16 -0.06 0.12 17 1 0.01 -0.17 -0.14 -0.06 0.10 0.37 -0.15 -0.06 -0.02 18 1 0.00 -0.17 0.06 -0.03 0.17 0.20 -0.09 -0.02 -0.33 19 8 0.22 0.12 0.03 0.00 0.10 -0.15 -0.02 0.10 0.09 20 1 0.18 0.16 0.22 -0.24 -0.04 -0.19 -0.04 0.06 0.00 21 8 -0.01 0.02 0.02 0.02 -0.01 -0.02 -0.06 -0.01 -0.15 22 8 -0.01 0.04 -0.01 0.01 -0.03 0.01 0.08 -0.16 0.09 16 17 18 A A A Frequencies -- 542.1906 765.1429 778.4237 Red. masses -- 2.2339 1.8565 1.9629 Frc consts -- 0.3869 0.6404 0.7008 IR Inten -- 6.3259 2.2865 0.9386 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.06 0.00 -0.12 0.16 -0.06 0.07 -0.11 0.04 2 6 -0.01 0.06 -0.02 -0.07 0.12 -0.05 0.04 -0.08 0.04 3 1 0.13 -0.01 0.01 -0.09 0.13 -0.04 0.04 -0.08 0.04 4 1 -0.04 0.28 -0.09 -0.07 0.10 -0.03 0.04 -0.10 0.02 5 6 -0.13 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 6 6 -0.07 0.00 0.05 0.12 -0.08 -0.01 -0.09 0.01 0.12 7 1 -0.09 -0.10 0.05 0.07 0.35 -0.02 -0.25 0.40 0.10 8 1 -0.12 0.00 0.11 0.11 -0.22 -0.41 -0.15 -0.17 -0.31 9 6 0.06 -0.02 -0.03 0.05 -0.03 0.08 0.06 -0.08 0.04 10 1 0.25 -0.20 0.00 -0.13 0.41 0.04 0.05 0.38 0.01 11 1 -0.04 0.03 0.22 0.02 -0.23 -0.39 0.11 -0.21 -0.35 12 6 0.09 0.14 -0.04 0.01 0.03 0.02 0.02 -0.02 -0.01 13 1 0.31 0.46 -0.05 -0.18 -0.01 0.00 0.07 0.14 -0.02 14 1 0.01 0.04 0.36 0.10 0.01 -0.09 -0.07 -0.02 0.14 15 6 0.02 -0.01 0.05 -0.02 -0.01 0.10 0.01 0.02 -0.16 16 1 0.12 0.03 -0.07 0.00 -0.02 0.10 0.06 0.03 -0.22 17 1 0.13 0.04 0.00 -0.01 -0.01 0.10 0.08 0.03 -0.22 18 1 0.06 -0.02 0.29 -0.01 -0.01 0.14 0.03 0.00 -0.09 19 8 0.01 -0.08 -0.06 -0.02 -0.06 -0.03 0.02 0.05 0.04 20 1 0.05 -0.04 0.01 0.00 -0.04 -0.02 0.03 0.05 0.01 21 8 -0.09 0.00 -0.07 -0.04 0.02 -0.04 -0.05 0.03 -0.04 22 8 0.05 -0.07 0.06 0.01 -0.01 0.01 0.00 0.01 0.02 19 20 21 A A A Frequencies -- 868.2688 918.5724 941.8048 Red. masses -- 2.8966 1.9655 1.6432 Frc consts -- 1.2866 0.9771 0.8587 IR Inten -- 8.3314 4.4208 5.9485 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.00 -0.15 -0.01 -0.05 -0.22 0.27 -0.05 2 6 0.00 0.01 0.01 0.01 0.12 -0.01 0.08 -0.07 -0.04 3 1 -0.03 0.04 -0.03 -0.27 0.30 -0.15 0.03 -0.20 0.21 4 1 0.00 0.00 0.00 0.04 -0.19 0.03 0.15 -0.28 0.28 5 6 -0.03 -0.02 0.03 0.10 0.00 0.05 0.03 0.08 -0.07 6 6 -0.04 -0.13 0.01 0.01 0.04 0.13 -0.06 0.01 0.02 7 1 -0.25 0.11 0.00 -0.15 0.29 0.12 -0.02 0.07 0.02 8 1 0.00 -0.20 -0.25 0.19 0.02 -0.15 -0.14 -0.03 -0.01 9 6 -0.10 0.07 0.02 -0.05 0.00 -0.07 -0.01 -0.01 0.01 10 1 -0.04 0.04 0.03 0.30 -0.04 -0.03 0.03 0.08 0.01 11 1 -0.49 -0.07 0.07 -0.16 0.02 0.10 -0.04 -0.04 -0.04 12 6 0.06 0.26 -0.07 -0.07 -0.03 -0.08 0.01 0.03 -0.03 13 1 -0.08 -0.19 -0.03 0.33 0.12 -0.04 0.05 0.02 -0.02 14 1 0.29 0.24 -0.41 -0.32 0.00 0.24 -0.02 0.04 -0.01 15 6 -0.01 0.00 -0.07 0.03 -0.01 -0.02 0.00 0.09 0.09 16 1 0.06 0.02 -0.15 -0.04 0.03 -0.04 -0.04 -0.19 0.55 17 1 0.06 0.03 -0.10 -0.05 0.00 0.12 0.02 -0.08 -0.35 18 1 0.02 0.00 0.05 0.00 0.05 -0.18 0.01 -0.19 0.03 19 8 0.03 0.04 0.02 -0.04 -0.08 -0.03 -0.03 -0.05 -0.04 20 1 0.05 0.05 0.03 -0.07 -0.11 -0.06 0.00 -0.02 0.01 21 8 0.08 -0.12 0.12 0.05 -0.03 0.06 0.01 -0.02 0.02 22 8 0.00 -0.06 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 953.8728 994.1944 1002.7133 Red. masses -- 1.9088 1.6481 2.1891 Frc consts -- 1.0233 0.9598 1.2968 IR Inten -- 13.0039 6.3087 21.4665 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.32 -0.04 -0.23 0.07 -0.06 -0.23 0.44 -0.10 2 6 -0.03 -0.05 -0.07 0.07 0.04 -0.02 -0.03 0.03 -0.11 3 1 0.20 -0.30 0.22 -0.23 0.16 -0.02 0.08 -0.17 0.16 4 1 -0.02 0.15 0.10 0.13 -0.36 0.17 0.00 0.07 0.13 5 6 -0.06 -0.07 -0.06 0.00 -0.01 0.02 0.06 -0.11 -0.08 6 6 0.12 0.02 0.04 0.00 -0.08 0.01 -0.13 -0.03 0.03 7 1 0.14 0.20 0.03 -0.28 -0.05 -0.01 -0.10 0.03 0.03 8 1 0.25 0.03 -0.12 0.20 -0.02 -0.11 -0.12 -0.05 -0.01 9 6 -0.01 -0.01 -0.05 -0.05 0.08 -0.01 -0.07 0.04 0.04 10 1 0.19 -0.03 -0.03 -0.06 -0.17 0.00 0.00 0.07 0.05 11 1 -0.08 0.00 0.04 -0.04 0.15 0.18 -0.08 0.04 0.04 12 6 -0.09 -0.02 -0.05 0.08 -0.09 0.06 0.11 -0.05 -0.02 13 1 0.16 0.08 -0.02 0.01 -0.08 0.05 0.18 0.00 -0.01 14 1 -0.26 0.01 0.15 0.23 -0.16 0.02 0.15 -0.10 0.05 15 6 -0.08 -0.02 0.02 -0.08 0.00 -0.03 0.08 -0.07 0.05 16 1 0.15 0.00 -0.16 0.17 -0.01 -0.18 -0.14 0.08 -0.03 17 1 0.15 0.06 -0.11 0.18 0.07 -0.21 -0.19 -0.04 0.48 18 1 0.01 -0.06 0.45 0.02 -0.06 0.41 -0.02 0.14 -0.32 19 8 0.04 0.10 0.06 0.00 0.00 0.00 0.04 0.08 0.05 20 1 0.00 0.06 0.00 0.05 0.03 0.03 -0.11 -0.05 -0.10 21 8 0.03 -0.02 0.04 -0.03 0.05 -0.06 -0.01 0.02 -0.03 22 8 -0.01 0.00 -0.01 0.00 0.02 0.02 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 1042.5786 1071.4605 1103.6712 Red. masses -- 1.6814 1.7727 2.3878 Frc consts -- 1.0768 1.1990 1.7137 IR Inten -- 4.7791 7.9268 2.2263 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.10 -0.07 0.08 -0.26 0.04 -0.05 0.15 -0.02 2 6 0.08 0.03 -0.03 0.05 -0.01 0.07 -0.01 0.00 -0.04 3 1 -0.20 0.12 0.00 -0.09 0.13 -0.11 0.03 -0.06 0.06 4 1 0.15 -0.39 0.16 0.04 -0.16 -0.05 0.00 0.06 0.05 5 6 0.02 0.00 -0.05 -0.04 0.05 -0.08 0.04 -0.01 0.05 6 6 -0.07 0.06 -0.03 0.02 0.04 -0.04 0.06 0.19 0.10 7 1 0.02 -0.14 -0.02 0.49 0.13 -0.01 -0.05 0.12 0.10 8 1 -0.19 0.07 0.15 -0.14 0.01 0.08 0.13 0.23 0.13 9 6 0.10 -0.06 0.00 -0.13 -0.03 0.07 -0.10 -0.18 -0.07 10 1 -0.01 0.08 -0.01 -0.09 0.15 0.06 -0.50 -0.32 -0.10 11 1 0.26 -0.04 -0.11 -0.29 -0.16 -0.11 -0.21 -0.24 -0.10 12 6 -0.07 0.09 0.01 0.10 -0.05 -0.09 0.12 0.05 0.05 13 1 -0.23 0.02 0.00 0.34 0.07 -0.07 -0.09 -0.21 0.05 14 1 -0.12 0.16 -0.11 0.03 -0.09 0.12 0.14 0.16 -0.26 15 6 -0.04 -0.10 0.03 -0.03 -0.04 0.04 -0.01 -0.01 -0.02 16 1 0.07 0.11 -0.35 0.02 0.04 -0.11 0.03 0.01 -0.07 17 1 0.03 0.07 0.33 0.01 0.03 0.16 0.04 0.02 -0.03 18 1 -0.01 0.12 0.23 -0.01 0.05 0.17 0.01 0.02 0.06 19 8 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 20 1 0.08 0.07 0.07 0.21 0.18 0.21 -0.16 -0.14 -0.14 21 8 0.00 -0.02 0.03 0.00 0.00 0.01 -0.03 0.03 -0.03 22 8 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.01 28 29 30 A A A Frequencies -- 1162.3048 1207.6563 1223.9441 Red. masses -- 1.7557 2.2567 1.4239 Frc consts -- 1.3974 1.9391 1.2568 IR Inten -- 34.4540 43.1564 4.1397 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 0.01 0.05 0.24 -0.01 -0.10 0.01 -0.03 2 6 0.01 -0.06 0.00 -0.04 -0.06 -0.06 0.02 0.01 -0.01 3 1 0.09 -0.14 0.08 0.18 -0.26 0.15 -0.07 0.03 0.02 4 1 0.02 0.00 0.05 -0.02 0.18 0.12 0.04 -0.11 0.03 5 6 -0.06 0.11 -0.06 0.10 0.17 0.12 -0.11 -0.06 0.01 6 6 0.04 -0.03 0.08 0.05 0.00 -0.03 0.02 -0.01 0.02 7 1 -0.07 0.20 0.07 -0.33 -0.18 -0.05 -0.18 -0.06 0.01 8 1 0.02 -0.12 -0.17 -0.13 -0.05 0.04 0.50 0.20 0.00 9 6 0.02 0.03 -0.10 0.00 0.02 0.05 -0.01 -0.04 0.03 10 1 0.16 -0.18 -0.08 -0.22 -0.01 0.03 -0.33 -0.08 0.01 11 1 -0.19 0.03 0.13 -0.11 -0.07 -0.06 0.34 0.08 -0.04 12 6 -0.02 0.00 0.10 -0.02 -0.02 -0.09 0.02 0.01 -0.07 13 1 -0.07 -0.21 0.12 -0.12 0.28 -0.14 -0.15 0.23 -0.13 14 1 0.06 0.02 -0.10 0.21 -0.27 0.20 0.02 -0.04 0.06 15 6 0.05 -0.05 0.02 -0.02 -0.07 -0.03 0.06 0.02 -0.01 16 1 -0.10 0.07 -0.05 0.05 0.07 -0.29 -0.11 0.00 0.13 17 1 -0.10 -0.01 0.33 0.09 0.08 0.14 -0.11 -0.07 0.00 18 1 0.00 0.12 -0.16 -0.01 0.15 0.10 0.02 -0.01 -0.20 19 8 -0.05 -0.01 -0.04 -0.04 -0.05 -0.03 -0.01 0.02 -0.02 20 1 0.40 0.35 0.38 0.05 0.02 0.04 0.25 0.24 0.25 21 8 -0.01 0.03 -0.03 0.03 -0.08 0.00 0.01 -0.05 0.01 22 8 0.01 -0.02 -0.01 -0.01 0.09 0.04 -0.01 0.04 0.02 31 32 33 A A A Frequencies -- 1240.4634 1276.0054 1309.3074 Red. masses -- 2.2986 2.2298 1.9346 Frc consts -- 2.0839 2.1390 1.9540 IR Inten -- 19.8329 25.3875 31.7916 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.13 -0.01 -0.25 0.17 -0.10 -0.05 -0.05 -0.01 2 6 -0.02 -0.03 -0.03 0.08 0.00 -0.08 0.02 0.01 0.01 3 1 0.09 -0.12 0.07 -0.19 -0.05 0.20 -0.06 0.05 0.00 4 1 -0.02 0.07 0.06 0.12 -0.12 0.24 0.02 -0.04 -0.01 5 6 0.04 0.07 0.08 -0.18 -0.01 0.22 -0.05 -0.03 -0.04 6 6 0.01 -0.05 -0.05 0.05 0.03 -0.09 0.05 0.03 0.02 7 1 -0.17 -0.14 -0.05 0.34 -0.04 -0.07 -0.17 -0.05 0.00 8 1 0.22 0.08 0.04 -0.07 0.05 0.11 -0.27 -0.13 -0.03 9 6 -0.05 0.01 0.09 0.02 0.00 0.01 0.06 0.05 -0.01 10 1 -0.09 0.15 0.09 0.27 0.15 0.03 -0.23 -0.21 -0.03 11 1 0.32 0.12 -0.02 -0.36 -0.19 -0.06 -0.33 -0.14 -0.05 12 6 0.06 -0.02 -0.03 -0.03 -0.01 0.03 -0.01 -0.07 -0.04 13 1 0.35 -0.06 0.02 0.13 -0.14 0.07 -0.38 0.50 -0.17 14 1 -0.50 0.36 -0.11 0.06 -0.06 0.02 0.20 -0.26 0.12 15 6 -0.01 -0.02 -0.02 0.06 0.00 -0.03 0.02 0.01 0.00 16 1 0.02 0.03 -0.11 -0.07 0.09 -0.11 -0.06 0.00 0.06 17 1 0.04 0.03 0.03 -0.08 -0.08 -0.08 -0.06 -0.03 0.03 18 1 0.00 0.06 0.01 -0.01 0.03 -0.33 0.01 0.00 -0.01 19 8 -0.02 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.01 20 1 0.13 0.11 0.13 -0.06 -0.05 -0.05 -0.06 -0.06 -0.07 21 8 -0.03 0.14 0.08 0.00 0.01 -0.01 0.01 0.12 0.12 22 8 0.01 -0.15 -0.09 0.00 -0.01 0.00 0.00 -0.10 -0.08 34 35 36 A A A Frequencies -- 1331.1499 1351.7645 1386.0133 Red. masses -- 1.2423 1.3698 1.3045 Frc consts -- 1.2969 1.4748 1.4765 IR Inten -- 1.8226 15.7102 15.7174 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.04 -0.01 0.04 0.09 0.01 0.15 -0.28 -0.01 2 6 0.01 0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.05 0.00 3 1 0.04 -0.07 0.08 0.03 -0.01 -0.03 0.23 -0.15 0.15 4 1 0.03 -0.11 0.08 -0.03 0.09 0.00 0.03 -0.32 0.07 5 6 -0.04 0.07 0.04 0.08 -0.01 0.04 -0.05 0.07 -0.05 6 6 -0.01 -0.06 0.03 -0.09 -0.01 -0.02 0.02 0.00 0.00 7 1 0.50 0.33 0.06 0.31 0.10 0.01 -0.20 -0.07 -0.02 8 1 -0.13 -0.17 -0.11 0.35 0.22 0.06 0.26 0.13 0.03 9 6 -0.05 0.01 -0.05 -0.04 -0.06 -0.03 -0.02 -0.05 0.02 10 1 -0.19 -0.19 -0.05 0.44 0.15 -0.01 0.15 0.10 0.03 11 1 0.44 0.28 0.11 0.04 -0.03 -0.03 0.12 -0.02 -0.06 12 6 0.02 0.00 -0.02 0.01 0.01 0.02 -0.06 0.04 -0.01 13 1 -0.15 0.17 -0.07 -0.32 0.20 -0.06 0.23 -0.15 0.06 14 1 0.00 0.03 -0.05 0.39 -0.22 0.01 0.37 -0.24 0.07 15 6 0.01 -0.02 0.00 -0.03 0.01 0.02 0.02 -0.02 -0.02 16 1 -0.03 0.05 -0.09 0.14 -0.01 -0.09 -0.15 -0.01 0.10 17 1 0.01 -0.01 0.01 0.09 0.03 -0.10 -0.07 0.01 0.17 18 1 -0.01 0.08 -0.03 -0.03 -0.05 -0.06 0.04 0.08 0.14 19 8 0.02 -0.01 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.02 20 1 -0.18 -0.17 -0.17 0.13 0.12 0.13 -0.20 -0.19 -0.20 21 8 0.00 0.00 0.02 0.00 0.04 0.04 0.00 0.03 0.01 22 8 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 37 38 39 A A A Frequencies -- 1399.1009 1415.5450 1421.9310 Red. masses -- 1.2838 1.5014 1.3644 Frc consts -- 1.4806 1.7725 1.6254 IR Inten -- 7.3742 27.9297 9.1573 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.19 0.01 -0.17 0.14 0.02 0.16 -0.19 0.00 2 6 0.01 -0.03 0.01 0.04 -0.05 0.04 -0.03 0.05 -0.01 3 1 -0.13 0.10 -0.12 -0.09 0.12 -0.16 0.19 -0.12 0.11 4 1 -0.02 0.18 -0.06 -0.02 0.11 -0.18 0.01 -0.21 0.08 5 6 0.03 -0.04 0.02 -0.05 0.05 -0.07 0.01 0.02 -0.02 6 6 -0.02 0.00 0.02 0.07 0.01 0.01 -0.08 -0.02 0.01 7 1 0.14 0.09 0.03 -0.32 -0.09 -0.02 0.16 -0.02 0.02 8 1 -0.12 -0.07 -0.02 -0.07 -0.05 0.00 0.29 0.12 -0.08 9 6 0.04 -0.01 0.01 -0.08 -0.03 0.01 0.10 0.04 0.01 10 1 -0.37 -0.12 -0.02 0.23 0.08 0.02 -0.34 -0.11 -0.01 11 1 0.20 0.06 0.02 0.22 0.08 -0.03 -0.30 -0.13 0.00 12 6 -0.11 0.05 -0.03 0.01 0.01 0.00 -0.02 -0.01 -0.01 13 1 0.50 -0.23 0.09 -0.04 -0.02 0.00 0.10 -0.03 0.01 14 1 0.41 -0.29 0.06 0.08 -0.04 0.02 -0.11 0.03 0.01 15 6 -0.01 0.01 0.00 0.00 -0.03 0.12 -0.02 -0.02 0.09 16 1 0.05 0.00 -0.02 0.07 0.24 -0.36 0.13 0.16 -0.29 17 1 0.04 0.00 -0.07 0.12 -0.13 -0.35 0.17 -0.06 -0.32 18 1 -0.01 -0.02 -0.03 -0.11 0.08 -0.40 -0.10 0.07 -0.34 19 8 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 20 1 0.10 0.09 0.10 -0.12 -0.11 -0.12 -0.03 -0.02 -0.02 21 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1438.4854 1480.3833 1484.6819 Red. masses -- 1.4467 1.0836 1.0546 Frc consts -- 1.7637 1.3991 1.3696 IR Inten -- 11.3477 1.7697 1.6252 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 0.04 0.02 -0.07 -0.01 -0.31 -0.32 -0.09 2 6 0.05 -0.09 0.04 0.01 0.00 -0.01 0.03 0.01 0.00 3 1 -0.22 0.17 -0.22 -0.13 0.00 0.08 -0.17 -0.12 0.34 4 1 -0.02 0.30 -0.14 0.01 0.10 0.07 -0.03 0.20 -0.19 5 6 -0.03 0.10 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 6 6 -0.07 -0.05 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 7 1 0.10 0.11 0.00 0.10 -0.33 0.02 -0.05 0.03 0.00 8 1 0.46 0.22 0.06 0.03 -0.09 -0.33 0.02 0.02 0.05 9 6 0.06 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 10 1 -0.12 0.00 -0.01 -0.17 0.50 -0.06 0.04 -0.07 0.01 11 1 -0.21 -0.10 0.01 -0.07 0.15 0.50 0.03 -0.02 -0.08 12 6 0.00 -0.01 0.00 0.02 0.01 -0.02 -0.02 -0.02 0.02 13 1 -0.01 0.02 0.00 -0.12 -0.12 -0.01 0.17 0.25 0.01 14 1 -0.08 0.04 -0.01 -0.01 -0.06 0.17 0.07 0.06 -0.30 15 6 0.02 -0.03 -0.03 -0.01 -0.01 0.00 -0.03 -0.01 0.00 16 1 -0.25 0.01 0.11 0.03 -0.09 0.10 0.19 -0.20 0.16 17 1 0.00 0.02 0.09 0.17 0.11 0.04 0.32 0.24 0.12 18 1 0.03 0.23 0.19 -0.03 0.14 -0.07 -0.07 0.16 -0.19 19 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.19 -0.18 -0.18 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1485.3610 1494.6521 1497.7340 Red. masses -- 1.0892 1.0856 1.0701 Frc consts -- 1.4159 1.4289 1.4143 IR Inten -- 5.5345 4.1373 0.7477 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.13 -0.04 0.00 -0.10 -0.01 -0.24 0.21 0.00 2 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.03 3 1 -0.05 -0.06 0.15 -0.09 -0.02 0.09 0.47 -0.04 -0.20 4 1 -0.02 0.08 -0.11 0.01 0.08 0.04 -0.04 -0.37 -0.40 5 6 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.04 6 6 -0.01 -0.02 -0.01 0.02 -0.05 -0.03 0.02 -0.01 -0.02 7 1 -0.01 0.14 -0.01 -0.19 0.42 -0.03 -0.05 0.20 -0.02 8 1 -0.01 0.03 0.12 -0.02 0.12 0.43 -0.10 0.02 0.21 9 6 0.00 0.02 0.01 0.03 -0.03 -0.02 0.01 -0.01 -0.02 10 1 0.02 -0.20 0.02 -0.18 0.30 -0.04 -0.07 0.17 -0.03 11 1 0.04 -0.04 -0.18 -0.08 0.08 0.33 -0.07 0.04 0.19 12 6 0.04 0.04 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.31 -0.51 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.00 14 1 -0.14 -0.10 0.58 0.00 -0.01 0.00 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.03 0.01 0.00 -0.02 -0.01 16 1 0.11 -0.09 0.06 0.26 0.00 -0.15 -0.09 -0.06 0.13 17 1 0.12 0.10 0.07 -0.20 -0.05 0.13 0.21 0.10 -0.05 18 1 -0.03 0.04 -0.08 0.02 -0.38 -0.07 -0.03 0.27 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.05 0.04 0.04 21 8 0.00 0.02 0.00 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 -- 1510.6162 1518.0429 3039.9518 Red. masses -- 1.0813 1.0667 1.0560 Frc consts -- 1.4538 1.4483 5.7499 IR Inten -- 7.1647 8.4101 10.8211 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.29 0.08 0.42 0.03 0.05 0.00 0.00 -0.02 2 6 -0.01 -0.03 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 3 1 0.10 0.12 -0.31 -0.20 0.11 -0.08 0.00 0.01 0.01 4 1 0.03 -0.17 0.12 0.05 0.05 0.45 -0.02 0.00 0.00 5 6 -0.06 0.03 -0.01 -0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.02 -0.02 -0.02 0.02 -0.05 -0.02 7 1 0.01 -0.09 0.00 -0.15 0.26 -0.02 -0.02 -0.01 0.52 8 1 0.06 0.00 -0.09 -0.10 0.04 0.29 -0.27 0.60 -0.23 9 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.01 -0.10 0.01 0.03 0.01 0.00 0.01 0.00 -0.14 11 1 0.00 -0.03 -0.09 0.02 0.01 0.00 0.06 -0.14 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 14 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 15 6 -0.03 0.01 -0.01 -0.01 -0.03 0.01 0.00 0.01 -0.02 16 1 0.48 -0.27 0.09 -0.15 -0.05 0.16 0.07 0.17 0.11 17 1 0.14 0.24 0.35 0.32 0.11 -0.14 0.15 -0.26 0.10 18 1 -0.05 -0.21 -0.29 -0.06 0.40 -0.06 -0.21 -0.02 0.03 19 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.07 -0.07 -0.08 0.03 0.03 0.02 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 -- 3043.8747 3055.6528 3058.0569 Red. masses -- 1.0410 1.0427 1.0532 Frc consts -- 5.6827 5.7360 5.8029 IR Inten -- 19.5600 4.0671 23.2650 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.13 -0.08 -0.05 0.50 0.06 0.03 -0.33 2 6 0.00 0.01 0.00 -0.02 0.03 -0.02 0.01 -0.02 0.01 3 1 -0.04 -0.10 -0.06 -0.16 -0.39 -0.23 0.09 0.22 0.13 4 1 0.11 0.01 -0.02 0.44 0.05 -0.07 -0.28 -0.03 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 7 1 0.01 0.01 -0.24 -0.01 0.00 0.14 0.00 0.00 0.09 8 1 0.13 -0.28 0.11 -0.07 0.14 -0.05 -0.04 0.08 -0.03 9 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.03 10 1 0.00 0.00 0.01 -0.02 0.01 0.30 -0.04 0.01 0.54 11 1 -0.03 0.06 -0.03 -0.13 0.33 -0.14 -0.22 0.53 -0.23 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 0.00 0.02 0.00 0.01 0.03 14 1 0.00 -0.01 0.00 -0.03 -0.05 -0.02 -0.05 -0.10 -0.04 15 6 0.00 0.02 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 16 1 0.16 0.37 0.22 -0.03 -0.07 -0.04 0.01 0.02 0.01 17 1 0.29 -0.51 0.20 -0.04 0.08 -0.03 0.05 -0.09 0.04 18 1 -0.42 -0.04 0.07 0.07 0.01 -0.01 -0.06 0.00 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 -- 3079.0537 3083.6336 3106.8571 Red. masses -- 1.0760 1.0835 1.1022 Frc consts -- 6.0101 6.0704 6.2685 IR Inten -- 16.5214 5.9787 39.5162 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.01 0.00 -0.03 0.00 0.00 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.03 0.02 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -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 0.02 -0.04 -0.01 0.03 -0.06 -0.01 0.02 -0.04 7 1 -0.03 0.00 0.40 -0.04 0.00 0.57 -0.02 0.00 0.37 8 1 0.12 -0.25 0.09 0.17 -0.36 0.13 0.12 -0.25 0.09 9 6 0.00 -0.01 0.04 0.01 -0.01 0.02 -0.01 0.04 -0.07 10 1 0.03 -0.02 -0.39 0.02 -0.01 -0.15 -0.05 0.03 0.61 11 1 -0.07 0.17 -0.07 -0.08 0.18 -0.07 0.20 -0.50 0.19 12 6 0.03 0.03 -0.03 -0.02 -0.03 0.02 0.01 0.01 0.00 13 1 -0.07 0.08 0.53 0.06 -0.06 -0.43 -0.01 0.01 0.04 14 1 -0.25 -0.41 -0.17 0.23 0.39 0.15 -0.10 -0.16 -0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.01 0.02 0.02 0.01 0.02 0.02 -0.04 -0.08 -0.05 17 1 -0.02 0.04 -0.01 -0.02 0.03 -0.01 0.04 -0.06 0.03 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 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 55 56 57 A A A Frequencies -- 3117.1485 3132.8391 3134.1194 Red. masses -- 1.1000 1.1025 1.1026 Frc consts -- 6.2971 6.3752 6.3810 IR Inten -- 22.4075 3.9476 23.4154 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.06 0.00 0.00 0.05 -0.12 -0.08 0.75 2 6 0.00 0.00 0.01 0.04 0.02 0.00 0.03 -0.02 -0.08 3 1 -0.02 -0.04 -0.02 -0.09 -0.24 -0.14 0.16 0.38 0.21 4 1 0.01 0.00 0.00 -0.35 -0.03 0.06 -0.42 -0.05 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.02 8 1 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.12 -0.01 0.00 0.07 0.00 0.00 0.00 11 1 0.02 -0.05 0.02 0.02 -0.05 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 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 14 1 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.00 15 6 0.04 -0.08 -0.01 -0.07 -0.03 -0.01 0.01 0.00 0.00 16 1 0.23 0.48 0.31 0.17 0.40 0.25 0.01 0.01 0.01 17 1 -0.32 0.54 -0.23 0.04 -0.10 0.04 -0.03 0.05 -0.02 18 1 -0.35 -0.05 0.07 0.69 0.06 -0.14 -0.08 -0.01 0.02 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 -- 3138.9590 3146.0269 3879.8180 Red. masses -- 1.1018 1.1101 1.0661 Frc consts -- 6.3962 6.4735 9.4552 IR Inten -- 40.4681 12.2011 18.3980 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.07 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.19 0.51 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.61 0.05 -0.11 -0.01 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 0.01 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.14 0.00 0.00 0.00 11 1 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.05 -0.08 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.11 0.09 0.70 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.33 0.55 0.21 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.24 0.15 0.01 0.02 0.02 0.00 0.00 0.00 17 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.35 0.03 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 -0.86 0.27 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 -- 623.282022319.168352487.69900 X 0.99990 0.00530 -0.01293 Y -0.00607 0.99816 -0.06035 Z 0.01259 0.06042 0.99809 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13896 0.03735 0.03482 Rotational constants (GHZ): 2.89555 0.77818 0.72547 Zero-point vibrational energy 501099.3 (Joules/Mol) 119.76561 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.03 116.87 120.31 182.92 257.97 (Kelvin) 339.13 371.06 393.18 423.39 503.64 516.15 615.73 662.88 680.84 733.07 780.09 1100.87 1119.98 1249.24 1321.62 1355.05 1372.41 1430.42 1442.68 1500.04 1541.59 1587.93 1672.30 1737.55 1760.98 1784.75 1835.88 1883.80 1915.23 1944.89 1994.16 2012.99 2036.65 2045.84 2069.66 2129.94 2136.12 2137.10 2150.47 2154.90 2173.44 2184.12 4373.81 4379.45 4396.40 4399.86 4430.07 4436.66 4470.07 4484.88 4507.45 4509.29 4516.26 4526.43 5582.19 Zero-point correction= 0.190859 (Hartree/Particle) Thermal correction to Energy= 0.201866 Thermal correction to Enthalpy= 0.202810 Thermal correction to Gibbs Free Energy= 0.153116 Sum of electronic and zero-point Energies= -461.854112 Sum of electronic and thermal Energies= -461.843105 Sum of electronic and thermal Enthalpies= -461.842161 Sum of electronic and thermal Free Energies= -461.891854 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.673 39.549 104.588 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.665 Vibrational 124.895 33.587 32.976 Vibration 1 0.594 1.984 5.790 Vibration 2 0.600 1.962 3.861 Vibration 3 0.601 1.960 3.804 Vibration 4 0.611 1.926 2.989 Vibration 5 0.629 1.868 2.336 Vibration 6 0.655 1.786 1.835 Vibration 7 0.667 1.749 1.676 Vibration 8 0.676 1.723 1.575 Vibration 9 0.689 1.684 1.449 Vibration 10 0.727 1.575 1.166 Vibration 11 0.734 1.557 1.128 Vibration 12 0.789 1.409 0.865 Vibration 13 0.819 1.337 0.764 Vibration 14 0.830 1.309 0.729 Vibration 15 0.865 1.229 0.635 Vibration 16 0.897 1.157 0.561 Q Log10(Q) Ln(Q) Total Bot 0.372786D-70 -70.428540 -162.167707 Total V=0 0.229169D+18 17.360157 39.973238 Vib (Bot) 0.455009D-84 -84.341980 -194.204586 Vib (Bot) 1 0.676534D+01 0.830290 1.911813 Vib (Bot) 2 0.253481D+01 0.403946 0.930119 Vib (Bot) 3 0.246155D+01 0.391209 0.900791 Vib (Bot) 4 0.160463D+01 0.205375 0.472893 Vib (Bot) 5 0.112046D+01 0.049395 0.113735 Vib (Bot) 6 0.833489D+00 -0.079100 -0.182135 Vib (Bot) 7 0.753903D+00 -0.122685 -0.282492 Vib (Bot) 8 0.706018D+00 -0.151184 -0.348115 Vib (Bot) 9 0.648324D+00 -0.188208 -0.433365 Vib (Bot) 10 0.527053D+00 -0.278146 -0.640454 Vib (Bot) 11 0.511353D+00 -0.291280 -0.670696 Vib (Bot) 12 0.407791D+00 -0.389562 -0.897000 Vib (Bot) 13 0.368954D+00 -0.433028 -0.997085 Vib (Bot) 14 0.355484D+00 -0.449180 -1.034275 Vib (Bot) 15 0.319840D+00 -0.495067 -1.139933 Vib (Bot) 16 0.291607D+00 -0.535202 -1.232348 Vib (V=0) 0.279716D+04 3.446717 7.936359 Vib (V=0) 1 0.728379D+01 0.862358 1.985652 Vib (V=0) 2 0.308365D+01 0.489066 1.126115 Vib (V=0) 3 0.301182D+01 0.478829 1.102544 Vib (V=0) 4 0.218073D+01 0.338601 0.779657 Vib (V=0) 5 0.172696D+01 0.237281 0.546360 Vib (V=0) 6 0.147196D+01 0.167896 0.386594 Vib (V=0) 7 0.140464D+01 0.147564 0.339779 Vib (V=0) 8 0.136514D+01 0.135176 0.311254 Vib (V=0) 9 0.131873D+01 0.120157 0.276672 Vib (V=0) 10 0.122649D+01 0.088663 0.204155 Vib (V=0) 11 0.121518D+01 0.084640 0.194892 Vib (V=0) 12 0.114521D+01 0.058884 0.135586 Vib (V=0) 13 0.112139D+01 0.049757 0.114570 Vib (V=0) 14 0.111349D+01 0.046686 0.107498 Vib (V=0) 15 0.109355D+01 0.038837 0.089426 Vib (V=0) 16 0.107882D+01 0.032950 0.075869 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.678819D+06 5.831754 13.428109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001639 -0.000002263 0.000016119 2 6 0.000012773 0.000031383 0.000001114 3 1 -0.000009766 -0.000010659 -0.000011063 4 1 0.000026717 -0.000005506 -0.000001794 5 6 -0.000007985 0.000018281 -0.000006267 6 6 -0.000009589 0.000005267 0.000004426 7 1 -0.000002851 0.000003126 0.000022096 8 1 -0.000015557 0.000020108 -0.000002101 9 6 -0.000017209 -0.000001696 -0.000002411 10 1 0.000003618 -0.000003955 -0.000025893 11 1 0.000008409 -0.000019033 0.000000830 12 6 0.000009348 -0.000014750 -0.000002456 13 1 -0.000003802 0.000005706 0.000033495 14 1 -0.000011861 -0.000011175 0.000002956 15 6 0.000001165 0.000011256 0.000018706 16 1 -0.000005950 -0.000014916 -0.000006641 17 1 -0.000009184 0.000011849 -0.000005833 18 1 0.000026557 0.000001575 -0.000008930 19 8 0.000005575 -0.000071347 0.000022517 20 1 -0.000010362 0.000021130 -0.000031134 21 8 0.000015765 0.000098850 0.000026238 22 8 -0.000004172 -0.000073232 -0.000043974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098850 RMS 0.000022837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085820 RMS 0.000015228 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 --- 0.00129 0.00170 0.00274 0.00277 0.00344 Eigenvalues --- 0.00372 0.00492 0.03354 0.03721 0.03793 Eigenvalues --- 0.03863 0.04441 0.04479 0.04519 0.04551 Eigenvalues --- 0.04573 0.04731 0.06086 0.06696 0.06754 Eigenvalues --- 0.07261 0.07834 0.09357 0.10292 0.12090 Eigenvalues --- 0.12435 0.12541 0.13099 0.13411 0.13521 Eigenvalues --- 0.14376 0.14767 0.16400 0.18250 0.19213 Eigenvalues --- 0.20528 0.22905 0.23226 0.25986 0.27640 Eigenvalues --- 0.28187 0.29463 0.30256 0.31875 0.32986 Eigenvalues --- 0.33359 0.33611 0.33666 0.33800 0.34122 Eigenvalues --- 0.34150 0.34198 0.34385 0.34657 0.34855 Eigenvalues --- 0.34889 0.35748 0.37615 0.53952 0.54196 Angle between quadratic step and forces= 78.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00098915 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05997 -0.00002 0.00000 -0.00005 -0.00005 2.05992 R2 2.05898 -0.00002 0.00000 -0.00006 -0.00006 2.05893 R3 2.05852 -0.00003 0.00000 -0.00007 -0.00007 2.05845 R4 2.87540 0.00000 0.00000 -0.00001 -0.00001 2.87539 R5 2.90229 -0.00003 0.00000 -0.00009 -0.00009 2.90219 R6 2.88615 -0.00001 0.00000 0.00001 0.00001 2.88616 R7 2.69869 0.00004 0.00000 0.00010 0.00010 2.69879 R8 2.06455 -0.00002 0.00000 -0.00006 -0.00006 2.06449 R9 2.06694 -0.00002 0.00000 -0.00006 -0.00006 2.06688 R10 2.88022 -0.00002 0.00000 -0.00009 -0.00009 2.88013 R11 2.06292 -0.00003 0.00000 -0.00008 -0.00008 2.06285 R12 2.06430 -0.00002 0.00000 -0.00005 -0.00005 2.06425 R13 2.86593 0.00000 0.00000 0.00002 0.00002 2.86595 R14 2.05790 -0.00003 0.00000 -0.00008 -0.00008 2.05782 R15 2.05842 -0.00001 0.00000 -0.00004 -0.00004 2.05838 R16 2.73412 -0.00002 0.00000 -0.00017 -0.00017 2.73395 R17 2.06010 -0.00002 0.00000 -0.00005 -0.00005 2.06005 R18 2.06404 -0.00002 0.00000 -0.00006 -0.00006 2.06397 R19 2.05870 -0.00003 0.00000 -0.00008 -0.00008 2.05862 R20 1.81169 -0.00003 0.00000 -0.00006 -0.00006 1.81162 R21 2.46104 0.00009 0.00000 0.00020 0.00020 2.46124 A1 1.90035 0.00000 0.00000 0.00004 0.00004 1.90039 A2 1.89015 0.00000 0.00000 0.00000 0.00000 1.89015 A3 1.92743 0.00000 0.00000 0.00004 0.00004 1.92747 A4 1.88898 0.00000 0.00000 -0.00003 -0.00003 1.88896 A5 1.94222 0.00001 0.00000 0.00008 0.00008 1.94229 A6 1.91355 -0.00001 0.00000 -0.00013 -0.00013 1.91343 A7 1.95385 -0.00001 0.00000 -0.00004 -0.00004 1.95381 A8 1.93233 0.00000 0.00000 0.00000 0.00000 1.93233 A9 1.83001 0.00001 0.00000 0.00009 0.00009 1.83010 A10 1.95038 0.00000 0.00000 -0.00004 -0.00004 1.95034 A11 1.88510 0.00000 0.00000 0.00004 0.00004 1.88514 A12 1.90720 0.00000 0.00000 -0.00004 -0.00004 1.90716 A13 1.87759 0.00000 0.00000 0.00004 0.00004 1.87763 A14 1.88539 0.00000 0.00000 0.00001 0.00001 1.88539 A15 2.02162 -0.00001 0.00000 -0.00008 -0.00008 2.02154 A16 1.85785 0.00000 0.00000 0.00006 0.00006 1.85791 A17 1.90936 0.00000 0.00000 0.00000 0.00000 1.90936 A18 1.90510 0.00000 0.00000 -0.00001 -0.00001 1.90509 A19 1.93799 -0.00001 0.00000 -0.00005 -0.00005 1.93795 A20 1.92321 -0.00001 0.00000 -0.00011 -0.00011 1.92310 A21 1.98032 0.00004 0.00000 0.00036 0.00036 1.98068 A22 1.86304 0.00001 0.00000 0.00003 0.00003 1.86307 A23 1.89160 -0.00001 0.00000 0.00000 0.00000 1.89160 A24 1.86248 -0.00001 0.00000 -0.00025 -0.00025 1.86223 A25 1.96365 -0.00001 0.00000 -0.00007 -0.00007 1.96358 A26 1.94032 -0.00001 0.00000 -0.00022 -0.00022 1.94010 A27 1.93850 0.00004 0.00000 0.00046 0.00046 1.93896 A28 1.92225 0.00001 0.00000 -0.00003 -0.00003 1.92222 A29 1.87137 -0.00001 0.00000 0.00006 0.00006 1.87142 A30 1.82138 -0.00001 0.00000 -0.00020 -0.00020 1.82117 A31 1.95165 0.00001 0.00000 0.00005 0.00005 1.95169 A32 1.93197 0.00000 0.00000 -0.00003 -0.00003 1.93194 A33 1.91297 -0.00001 0.00000 -0.00006 -0.00006 1.91291 A34 1.88438 0.00000 0.00000 0.00007 0.00007 1.88445 A35 1.88879 0.00000 0.00000 0.00003 0.00003 1.88882 A36 1.89256 0.00000 0.00000 -0.00006 -0.00006 1.89250 A37 1.89670 0.00003 0.00000 0.00012 0.00012 1.89682 A38 1.96277 0.00000 0.00000 -0.00011 -0.00011 1.96266 D1 0.93572 0.00000 0.00000 -0.00068 -0.00068 0.93504 D2 3.12460 0.00000 0.00000 -0.00077 -0.00077 3.12383 D3 -1.10372 0.00000 0.00000 -0.00077 -0.00077 -1.10449 D4 -1.17694 0.00000 0.00000 -0.00081 -0.00081 -1.17774 D5 1.01194 -0.00001 0.00000 -0.00090 -0.00090 1.01104 D6 3.06680 0.00000 0.00000 -0.00089 -0.00089 3.06591 D7 3.01709 0.00000 0.00000 -0.00074 -0.00074 3.01635 D8 -1.07722 -0.00001 0.00000 -0.00083 -0.00083 -1.07805 D9 0.97764 0.00000 0.00000 -0.00082 -0.00082 0.97682 D10 -1.08067 0.00000 0.00000 0.00012 0.00012 -1.08055 D11 -3.07985 0.00000 0.00000 0.00003 0.00003 -3.07983 D12 1.06107 -0.00001 0.00000 0.00009 0.00009 1.06116 D13 3.02361 0.00000 0.00000 0.00019 0.00019 3.02379 D14 1.02442 0.00000 0.00000 0.00009 0.00009 1.02452 D15 -1.11784 0.00000 0.00000 0.00016 0.00016 -1.11768 D16 0.92531 0.00000 0.00000 0.00023 0.00023 0.92554 D17 -1.07388 0.00000 0.00000 0.00014 0.00014 -1.07374 D18 3.06704 0.00000 0.00000 0.00020 0.00020 3.06725 D19 -1.04085 0.00001 0.00000 -0.00011 -0.00011 -1.04096 D20 3.14049 0.00001 0.00000 -0.00022 -0.00022 3.14027 D21 1.05370 0.00001 0.00000 -0.00008 -0.00008 1.05362 D22 1.14998 0.00000 0.00000 -0.00020 -0.00020 1.14978 D23 -0.95187 -0.00001 0.00000 -0.00031 -0.00031 -0.95217 D24 -3.03866 0.00000 0.00000 -0.00017 -0.00017 -3.03883 D25 -3.04790 -0.00001 0.00000 -0.00020 -0.00020 -3.04809 D26 1.13344 -0.00001 0.00000 -0.00030 -0.00030 1.13314 D27 -0.95335 0.00000 0.00000 -0.00017 -0.00017 -0.95352 D28 3.11573 -0.00002 0.00000 -0.00408 -0.00408 3.11165 D29 1.02964 -0.00001 0.00000 -0.00410 -0.00410 1.02554 D30 -1.09556 -0.00001 0.00000 -0.00405 -0.00405 -1.09961 D31 0.98404 0.00000 0.00000 0.00096 0.00096 0.98500 D32 -1.07645 0.00000 0.00000 0.00102 0.00102 -1.07543 D33 3.11965 0.00000 0.00000 0.00118 0.00118 3.12083 D34 3.10893 0.00000 0.00000 0.00095 0.00095 3.10988 D35 1.04844 0.00000 0.00000 0.00101 0.00101 1.04945 D36 -1.03864 0.00000 0.00000 0.00117 0.00117 -1.03747 D37 -1.14779 0.00000 0.00000 0.00101 0.00101 -1.14678 D38 3.07490 0.00000 0.00000 0.00108 0.00108 3.07598 D39 0.98782 0.00001 0.00000 0.00124 0.00124 0.98906 D40 0.89161 0.00000 0.00000 0.00033 0.00033 0.89194 D41 3.05694 0.00000 0.00000 0.00008 0.00008 3.05702 D42 -1.20633 0.00000 0.00000 -0.00002 -0.00002 -1.20635 D43 3.05273 0.00001 0.00000 0.00052 0.00052 3.05325 D44 -1.06512 0.00000 0.00000 0.00027 0.00027 -1.06486 D45 0.95479 0.00000 0.00000 0.00016 0.00016 0.95495 D46 -1.22979 0.00000 0.00000 0.00042 0.00042 -1.22937 D47 0.93554 0.00000 0.00000 0.00017 0.00017 0.93571 D48 2.95545 0.00000 0.00000 0.00007 0.00007 2.95552 D49 1.64707 0.00000 0.00000 -0.00298 -0.00298 1.64409 D50 -0.50478 -0.00001 0.00000 -0.00322 -0.00322 -0.50800 D51 -2.54388 -0.00001 0.00000 -0.00312 -0.00312 -2.54700 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 09:12:34 2018.