Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496751/Gau-9230.inp" -scrdir="/scratch/9496751/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 9235. 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-r042-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; ---- M042 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.6439 -0.6844 1.82755 6 2.61003 0.24076 1.24391 1 2.2625 1.05015 1.89415 1 3.62626 0.47084 0.91054 6 1.68158 0.07289 0.03769 6 0.25297 -0.26321 0.5306 1 -0.12401 0.58761 1.11102 1 0.33581 -1.11038 1.22364 6 -0.76055 -0.62169 -0.56426 1 -0.40892 -1.49456 -1.13028 1 -0.89079 0.19831 -1.27944 6 -2.1369 -0.98151 -0.01969 1 -2.82242 -1.30093 -0.80887 1 -2.08867 -1.74115 0.76645 6 1.71246 1.33171 -0.84192 1 1.31755 2.19895 -0.30211 1 1.11226 1.20771 -1.75089 1 2.74107 1.55139 -1.14382 8 2.22666 -1.04733 -0.69443 1 1.86168 -1.0496 -1.58892 8 -2.76755 0.15767 0.65362 8 -3.17458 1.06996 -0.21505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 estimate D2E/DX2 ! ! R2 R(2,3) 1.0949 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5314 estimate D2E/DX2 ! ! R5 R(5,6) 1.5482 estimate D2E/DX2 ! ! R6 R(5,15) 1.536 estimate D2E/DX2 ! ! R7 R(5,19) 1.445 estimate D2E/DX2 ! ! R8 R(6,7) 1.0968 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5344 estimate D2E/DX2 ! ! R11 R(9,10) 1.0981 estimate D2E/DX2 ! ! R12 R(9,11) 1.0958 estimate D2E/DX2 ! ! R13 R(9,12) 1.5233 estimate D2E/DX2 ! ! R14 R(12,13) 1.0931 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,21) 1.4659 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0963 estimate D2E/DX2 ! ! R19 R(15,18) 1.0943 estimate D2E/DX2 ! ! R20 R(19,20) 0.9661 estimate D2E/DX2 ! ! R21 R(21,22) 1.3238 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5451 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1533 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2522 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6848 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8785 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2557 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4188 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.4288 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.7948 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.2588 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.9437 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.732 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.4973 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3933 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.6614 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8891 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.379 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6657 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.9975 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.6757 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.3851 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.2447 estimate D2E/DX2 ! ! A23 A(10,9,12) 106.6088 estimate D2E/DX2 ! ! A24 A(11,9,12) 107.6192 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.1839 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3953 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.6765 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.0887 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.7925 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.2067 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.067 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.7847 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9629 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.5072 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4182 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.9739 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.173 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.4952 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.1912 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -175.7601 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.6602 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -60.0452 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 64.0036 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.8966 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.5411 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.4101 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.6897 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 63.5075 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -51.6951 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -173.2005 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -59.4611 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -174.6638 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 63.8308 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.0868 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 62.8841 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.6212 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.1058 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.8202 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.904 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.2923 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.7818 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.3021 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -179.1358 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.7901 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -59.126 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -163.3058 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 79.2009 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -44.7336 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.0891 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -59.8658 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 178.3486 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.0838 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.9614 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.8243 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -61.7314 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 179.3137 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 57.5281 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -175.9816 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -51.2857 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 64.1625 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -54.7975 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 69.8983 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -174.6534 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 59.9939 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -175.3102 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -59.862 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 72.8539 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -50.127 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -166.1886 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 2.643895 -0.684397 1.827545 2 6 0 2.610030 0.240758 1.243912 3 1 0 2.262502 1.050152 1.894145 4 1 0 3.626264 0.470840 0.910537 5 6 0 1.681582 0.072891 0.037685 6 6 0 0.252971 -0.263206 0.530598 7 1 0 -0.124010 0.587607 1.111024 8 1 0 0.335812 -1.110375 1.223642 9 6 0 -0.760550 -0.621694 -0.564264 10 1 0 -0.408919 -1.494555 -1.130283 11 1 0 -0.890789 0.198312 -1.279440 12 6 0 -2.136898 -0.981511 -0.019690 13 1 0 -2.822415 -1.300931 -0.808866 14 1 0 -2.088668 -1.741145 0.766445 15 6 0 1.712456 1.331705 -0.841919 16 1 0 1.317554 2.198951 -0.302108 17 1 0 1.112260 1.207713 -1.750893 18 1 0 2.741072 1.551387 -1.143819 19 8 0 2.226658 -1.047329 -0.694431 20 1 0 1.861679 -1.049599 -1.588921 21 8 0 -2.767553 0.157669 0.653617 22 8 0 -3.174578 1.069958 -0.215053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094388 0.000000 3 H 1.777233 1.094850 0.000000 4 H 1.772153 1.093987 1.778464 0.000000 5 C 2.168670 1.531398 2.176913 2.168415 0.000000 6 C 2.752452 2.513667 2.760867 3.473080 1.548178 7 H 3.129328 2.759155 2.553951 3.757444 2.162672 8 H 2.423511 2.645381 2.971462 3.664062 2.148886 9 C 4.161121 3.920986 4.240010 4.755292 2.609368 10 H 4.327213 4.214518 4.770659 4.930560 2.862033 11 H 4.788165 4.315651 4.554176 5.027329 2.892688 12 C 5.133862 5.062011 5.210100 6.015703 3.961798 13 H 6.100108 6.008507 6.220148 6.905142 4.784352 14 H 4.963850 5.121882 5.291099 6.129771 4.246952 15 C 3.472504 2.519225 2.804972 2.734017 1.535991 16 H 3.822080 2.809838 2.652582 3.128421 2.183600 17 H 4.327956 3.485280 3.825465 3.734489 2.193390 18 H 3.719836 2.726936 3.116006 2.484255 2.168968 19 O 2.581893 2.358668 3.331882 2.615274 1.444989 20 H 3.523844 3.201561 4.086730 3.416546 1.984506 21 O 5.600978 5.410522 5.257080 6.406636 4.492367 22 O 6.411287 6.023109 5.831891 6.919346 4.963901 6 7 8 9 10 6 C 0.000000 7 H 1.096764 0.000000 8 H 1.097665 1.762743 0.000000 9 C 1.534425 2.161986 2.153469 0.000000 10 H 2.170909 3.072463 2.498636 1.098139 0.000000 11 H 2.190302 2.540437 3.079388 1.095832 1.766422 12 C 2.555436 2.791481 2.770699 1.523274 2.117202 13 H 3.511273 3.812341 3.760558 2.184601 2.442491 14 H 2.779065 3.066219 2.546567 2.188117 2.545573 15 C 2.560789 2.782135 3.482161 3.163640 3.545579 16 H 2.808728 2.582920 3.774039 3.513300 4.160357 17 H 2.847311 3.178595 3.850229 2.874410 3.162498 18 H 3.505291 3.771191 4.298270 4.161673 4.381825 19 O 2.451731 3.385015 2.694119 3.020185 2.708550 20 H 2.774656 3.730028 3.200387 2.847650 2.358803 21 O 3.052185 2.717055 3.400550 2.473601 3.387521 22 O 3.752521 3.361117 4.375675 2.968361 3.881139 11 12 13 14 15 11 H 0.000000 12 C 2.128788 0.000000 13 H 2.490050 1.093051 0.000000 14 H 3.063014 1.094248 1.792701 0.000000 15 C 2.872784 4.565584 5.243751 5.145657 0.000000 16 H 3.136003 4.704077 5.444752 5.316814 1.095198 17 H 2.292022 4.283316 4.760502 5.027792 1.096286 18 H 3.878095 5.610154 6.261014 6.149493 1.094283 19 O 3.407687 4.415906 5.056733 4.608425 2.438434 20 H 3.037950 4.296014 4.755249 4.650938 2.500178 21 O 2.694551 1.465878 2.066248 2.019681 4.866772 22 O 2.666154 2.307265 2.469362 3.169359 4.934022 16 17 18 19 20 16 H 0.000000 17 H 1.767393 0.000000 18 H 1.776012 1.771914 0.000000 19 O 3.393924 2.728225 2.686986 0.000000 20 H 3.536246 2.383972 2.781470 0.966089 0.000000 21 O 4.665656 4.683718 5.959713 5.311440 5.283584 22 O 4.632651 4.555739 6.007437 5.821173 5.634174 21 22 21 O 0.000000 22 O 1.323831 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 2.643895 -0.684397 1.827545 2 6 0 2.610030 0.240758 1.243912 3 1 0 2.262502 1.050152 1.894145 4 1 0 3.626264 0.470840 0.910537 5 6 0 1.681582 0.072891 0.037685 6 6 0 0.252971 -0.263206 0.530598 7 1 0 -0.124010 0.587607 1.111024 8 1 0 0.335812 -1.110375 1.223642 9 6 0 -0.760550 -0.621694 -0.564264 10 1 0 -0.408919 -1.494555 -1.130283 11 1 0 -0.890789 0.198312 -1.279440 12 6 0 -2.136898 -0.981511 -0.019690 13 1 0 -2.822415 -1.300931 -0.808866 14 1 0 -2.088668 -1.741145 0.766445 15 6 0 1.712456 1.331705 -0.841919 16 1 0 1.317554 2.198951 -0.302108 17 1 0 1.112260 1.207713 -1.750893 18 1 0 2.741072 1.551387 -1.143819 19 8 0 2.226658 -1.047329 -0.694431 20 1 0 1.861679 -1.049599 -1.588921 21 8 0 -2.767553 0.157669 0.653617 22 8 0 -3.174578 1.069958 -0.215053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0355931 0.7213889 0.6975308 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 483.4068369405 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 483.3922759566 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.82D-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) = -462.044439055 A.U. after 19 cycles NFock= 19 Conv=0.38D-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 -- -19.37487 -19.32698 -19.25457 -10.35847 -10.35481 Alpha occ. eigenvalues -- -10.30504 -10.29188 -10.28375 -10.27625 -1.29448 Alpha occ. eigenvalues -- -1.12504 -0.98876 -0.90968 -0.86683 -0.79673 Alpha occ. eigenvalues -- -0.78469 -0.71038 -0.66625 -0.61762 -0.60865 Alpha occ. eigenvalues -- -0.59212 -0.58145 -0.55082 -0.53805 -0.53046 Alpha occ. eigenvalues -- -0.50581 -0.49171 -0.47195 -0.46885 -0.45887 Alpha occ. eigenvalues -- -0.44525 -0.43473 -0.43210 -0.40440 -0.37418 Alpha occ. eigenvalues -- -0.37090 -0.36323 Alpha virt. eigenvalues -- 0.02729 0.03371 0.03514 0.04505 0.05011 Alpha virt. eigenvalues -- 0.05167 0.05666 0.06095 0.06704 0.07211 Alpha virt. eigenvalues -- 0.07923 0.08222 0.09597 0.09897 0.10137 Alpha virt. eigenvalues -- 0.10792 0.11249 0.11761 0.11960 0.12405 Alpha virt. eigenvalues -- 0.13024 0.13253 0.13421 0.13652 0.14101 Alpha virt. eigenvalues -- 0.14636 0.14872 0.15563 0.16031 0.16574 Alpha virt. eigenvalues -- 0.16641 0.17371 0.17623 0.18491 0.18948 Alpha virt. eigenvalues -- 0.19382 0.20129 0.20614 0.20885 0.21779 Alpha virt. eigenvalues -- 0.22018 0.22168 0.22964 0.23578 0.23764 Alpha virt. eigenvalues -- 0.24042 0.24382 0.24923 0.25246 0.25877 Alpha virt. eigenvalues -- 0.26070 0.26759 0.27111 0.28136 0.28404 Alpha virt. eigenvalues -- 0.28622 0.29009 0.29270 0.29949 0.30183 Alpha virt. eigenvalues -- 0.30744 0.31549 0.31963 0.32776 0.33306 Alpha virt. eigenvalues -- 0.33775 0.34024 0.34745 0.34953 0.35791 Alpha virt. eigenvalues -- 0.36014 0.36544 0.36816 0.37239 0.37498 Alpha virt. eigenvalues -- 0.38056 0.38226 0.38741 0.38971 0.39451 Alpha virt. eigenvalues -- 0.40037 0.40140 0.41213 0.41406 0.41437 Alpha virt. eigenvalues -- 0.42025 0.42604 0.43160 0.43523 0.43578 Alpha virt. eigenvalues -- 0.44266 0.44375 0.44846 0.45397 0.45946 Alpha virt. eigenvalues -- 0.46629 0.47123 0.47694 0.48033 0.48733 Alpha virt. eigenvalues -- 0.49237 0.49640 0.49813 0.50396 0.50530 Alpha virt. eigenvalues -- 0.51588 0.52203 0.52400 0.52767 0.53246 Alpha virt. eigenvalues -- 0.53893 0.54760 0.54931 0.55491 0.56047 Alpha virt. eigenvalues -- 0.56539 0.56862 0.57302 0.57513 0.58522 Alpha virt. eigenvalues -- 0.59445 0.59585 0.60207 0.60739 0.61059 Alpha virt. eigenvalues -- 0.61556 0.61792 0.62561 0.63349 0.64323 Alpha virt. eigenvalues -- 0.64729 0.65506 0.66439 0.67262 0.67738 Alpha virt. eigenvalues -- 0.69231 0.69667 0.69914 0.71299 0.71754 Alpha virt. eigenvalues -- 0.72445 0.72902 0.73674 0.74060 0.74649 Alpha virt. eigenvalues -- 0.75318 0.75851 0.76091 0.77013 0.77377 Alpha virt. eigenvalues -- 0.78635 0.78949 0.79491 0.80053 0.80509 Alpha virt. eigenvalues -- 0.80814 0.81533 0.82022 0.82137 0.82848 Alpha virt. eigenvalues -- 0.83891 0.84279 0.84932 0.85086 0.85993 Alpha virt. eigenvalues -- 0.86640 0.86658 0.87085 0.88325 0.88829 Alpha virt. eigenvalues -- 0.89063 0.89619 0.90716 0.91399 0.92139 Alpha virt. eigenvalues -- 0.92476 0.92822 0.93438 0.94197 0.94864 Alpha virt. eigenvalues -- 0.95267 0.96209 0.96585 0.96893 0.97450 Alpha virt. eigenvalues -- 0.98212 0.98542 0.99378 1.00095 1.00362 Alpha virt. eigenvalues -- 1.01628 1.02080 1.02193 1.03393 1.03805 Alpha virt. eigenvalues -- 1.04787 1.04978 1.05545 1.05950 1.06550 Alpha virt. eigenvalues -- 1.07085 1.07972 1.08297 1.09774 1.10180 Alpha virt. eigenvalues -- 1.10358 1.10618 1.11188 1.11796 1.12630 Alpha virt. eigenvalues -- 1.13076 1.14095 1.14288 1.15166 1.16413 Alpha virt. eigenvalues -- 1.16760 1.17661 1.18049 1.18461 1.18923 Alpha virt. eigenvalues -- 1.19676 1.20838 1.21515 1.22119 1.22416 Alpha virt. eigenvalues -- 1.23598 1.23912 1.25397 1.26012 1.26410 Alpha virt. eigenvalues -- 1.26966 1.27793 1.28782 1.29814 1.29864 Alpha virt. eigenvalues -- 1.30726 1.31812 1.32663 1.32991 1.34320 Alpha virt. eigenvalues -- 1.34605 1.35288 1.36252 1.36553 1.37819 Alpha virt. eigenvalues -- 1.38709 1.39395 1.40130 1.40565 1.41582 Alpha virt. eigenvalues -- 1.42694 1.43364 1.44121 1.45125 1.46324 Alpha virt. eigenvalues -- 1.46441 1.47420 1.47890 1.48609 1.48916 Alpha virt. eigenvalues -- 1.50071 1.50621 1.51633 1.52119 1.52742 Alpha virt. eigenvalues -- 1.53236 1.53677 1.54553 1.55033 1.55685 Alpha virt. eigenvalues -- 1.56230 1.57479 1.57627 1.58338 1.59053 Alpha virt. eigenvalues -- 1.59281 1.59978 1.61242 1.61732 1.62239 Alpha virt. eigenvalues -- 1.62769 1.63116 1.63649 1.64819 1.65431 Alpha virt. eigenvalues -- 1.65747 1.66374 1.67405 1.67513 1.68365 Alpha virt. eigenvalues -- 1.68891 1.69773 1.70298 1.70397 1.71656 Alpha virt. eigenvalues -- 1.72777 1.73334 1.74452 1.75654 1.75855 Alpha virt. eigenvalues -- 1.76340 1.77425 1.78286 1.78642 1.79876 Alpha virt. eigenvalues -- 1.80708 1.81132 1.81697 1.82429 1.82951 Alpha virt. eigenvalues -- 1.83479 1.84221 1.84512 1.86457 1.87377 Alpha virt. eigenvalues -- 1.88273 1.89129 1.89554 1.90612 1.91237 Alpha virt. eigenvalues -- 1.92860 1.93978 1.94533 1.95669 1.96064 Alpha virt. eigenvalues -- 1.96781 1.97765 1.98965 2.00215 2.00467 Alpha virt. eigenvalues -- 2.01999 2.02696 2.02887 2.03648 2.04522 Alpha virt. eigenvalues -- 2.05167 2.06045 2.06810 2.08292 2.08452 Alpha virt. eigenvalues -- 2.10188 2.11179 2.12352 2.13360 2.14252 Alpha virt. eigenvalues -- 2.14989 2.15634 2.16286 2.16971 2.17362 Alpha virt. eigenvalues -- 2.17984 2.18952 2.20273 2.20805 2.21484 Alpha virt. eigenvalues -- 2.22727 2.23325 2.25457 2.26500 2.27102 Alpha virt. eigenvalues -- 2.28361 2.29759 2.29839 2.31134 2.32948 Alpha virt. eigenvalues -- 2.34177 2.34829 2.36114 2.37754 2.38351 Alpha virt. eigenvalues -- 2.40963 2.42462 2.43417 2.43948 2.45064 Alpha virt. eigenvalues -- 2.45521 2.46679 2.48690 2.49462 2.50828 Alpha virt. eigenvalues -- 2.54464 2.54839 2.57016 2.57686 2.58100 Alpha virt. eigenvalues -- 2.61770 2.63940 2.64340 2.66941 2.68010 Alpha virt. eigenvalues -- 2.70107 2.71783 2.72668 2.74496 2.77142 Alpha virt. eigenvalues -- 2.77536 2.81201 2.81829 2.86105 2.87586 Alpha virt. eigenvalues -- 2.89087 2.90335 2.92759 2.93892 2.95549 Alpha virt. eigenvalues -- 2.96482 2.99625 3.01293 3.03284 3.04346 Alpha virt. eigenvalues -- 3.05299 3.08128 3.11844 3.12716 3.17210 Alpha virt. eigenvalues -- 3.18618 3.22678 3.24691 3.26406 3.28903 Alpha virt. eigenvalues -- 3.31478 3.32172 3.32335 3.33888 3.34200 Alpha virt. eigenvalues -- 3.36367 3.37223 3.39781 3.41030 3.41943 Alpha virt. eigenvalues -- 3.43208 3.43754 3.44038 3.46619 3.47821 Alpha virt. eigenvalues -- 3.48183 3.48968 3.50814 3.51746 3.52573 Alpha virt. eigenvalues -- 3.53502 3.54526 3.55816 3.56112 3.57511 Alpha virt. eigenvalues -- 3.58992 3.59902 3.60636 3.61282 3.62440 Alpha virt. eigenvalues -- 3.62821 3.65635 3.66068 3.67111 3.68649 Alpha virt. eigenvalues -- 3.69229 3.70943 3.71763 3.72520 3.73316 Alpha virt. eigenvalues -- 3.74374 3.75084 3.76252 3.76499 3.78606 Alpha virt. eigenvalues -- 3.79728 3.80330 3.81100 3.82286 3.82931 Alpha virt. eigenvalues -- 3.83997 3.84795 3.87618 3.88498 3.89425 Alpha virt. eigenvalues -- 3.90981 3.91119 3.93445 3.94153 3.94282 Alpha virt. eigenvalues -- 3.95178 3.96631 3.98704 3.99775 4.00831 Alpha virt. eigenvalues -- 4.02656 4.03662 4.05018 4.06133 4.06766 Alpha virt. eigenvalues -- 4.07642 4.08702 4.09520 4.09914 4.12088 Alpha virt. eigenvalues -- 4.13515 4.13822 4.15467 4.16875 4.17517 Alpha virt. eigenvalues -- 4.19688 4.21738 4.22068 4.23337 4.24380 Alpha virt. eigenvalues -- 4.26261 4.26380 4.29356 4.30303 4.31777 Alpha virt. eigenvalues -- 4.31829 4.33486 4.34813 4.37962 4.39045 Alpha virt. eigenvalues -- 4.39997 4.41155 4.41524 4.43868 4.44485 Alpha virt. eigenvalues -- 4.45770 4.49333 4.49608 4.50563 4.51126 Alpha virt. eigenvalues -- 4.52012 4.53620 4.55655 4.57020 4.58864 Alpha virt. eigenvalues -- 4.59797 4.60981 4.62158 4.62545 4.64320 Alpha virt. eigenvalues -- 4.64955 4.66794 4.68932 4.71236 4.72019 Alpha virt. eigenvalues -- 4.73578 4.74133 4.75222 4.76816 4.77510 Alpha virt. eigenvalues -- 4.79349 4.80386 4.82186 4.85122 4.86637 Alpha virt. eigenvalues -- 4.88100 4.89050 4.90499 4.92290 4.93921 Alpha virt. eigenvalues -- 4.95505 4.97631 4.99576 5.00142 5.01977 Alpha virt. eigenvalues -- 5.03032 5.04544 5.06437 5.06896 5.09851 Alpha virt. eigenvalues -- 5.10267 5.11697 5.12619 5.13243 5.14065 Alpha virt. eigenvalues -- 5.15074 5.16987 5.18189 5.19578 5.20415 Alpha virt. eigenvalues -- 5.22538 5.24087 5.25635 5.27329 5.27772 Alpha virt. eigenvalues -- 5.29862 5.31273 5.33600 5.34436 5.36116 Alpha virt. eigenvalues -- 5.36281 5.38024 5.38827 5.39554 5.42141 Alpha virt. eigenvalues -- 5.44801 5.46495 5.49072 5.50001 5.51064 Alpha virt. eigenvalues -- 5.55395 5.57384 5.58020 5.60521 5.63224 Alpha virt. eigenvalues -- 5.64936 5.66931 5.68393 5.70732 5.77167 Alpha virt. eigenvalues -- 5.78610 5.81738 5.83666 5.84791 5.85716 Alpha virt. eigenvalues -- 5.88647 5.89370 5.92174 5.93832 5.94295 Alpha virt. eigenvalues -- 5.97497 5.99246 6.02053 6.04578 6.08374 Alpha virt. eigenvalues -- 6.09839 6.15384 6.16128 6.19899 6.23627 Alpha virt. eigenvalues -- 6.24684 6.31914 6.37222 6.40819 6.46326 Alpha virt. eigenvalues -- 6.48196 6.52323 6.57117 6.57452 6.58795 Alpha virt. eigenvalues -- 6.61509 6.63058 6.65276 6.66493 6.68000 Alpha virt. eigenvalues -- 6.70063 6.74340 6.75443 6.76090 6.78271 Alpha virt. eigenvalues -- 6.80361 6.85388 6.90156 6.95236 7.03658 Alpha virt. eigenvalues -- 7.04587 7.07874 7.12074 7.15014 7.17933 Alpha virt. eigenvalues -- 7.20883 7.24421 7.29871 7.39188 7.40832 Alpha virt. eigenvalues -- 7.52413 7.64783 7.73502 7.86967 7.94485 Alpha virt. eigenvalues -- 8.21975 8.31376 13.04830 14.55125 16.45047 Alpha virt. eigenvalues -- 17.03441 17.30972 17.59865 17.96076 18.10983 Alpha virt. eigenvalues -- 19.21641 Beta occ. eigenvalues -- -19.36617 -19.30998 -19.25456 -10.35881 -10.35481 Beta occ. eigenvalues -- -10.30478 -10.29188 -10.28375 -10.27625 -1.26594 Beta occ. eigenvalues -- -1.12503 -0.95900 -0.90538 -0.86058 -0.79665 Beta occ. eigenvalues -- -0.77958 -0.70493 -0.66557 -0.60536 -0.59820 Beta occ. eigenvalues -- -0.58113 -0.56652 -0.53681 -0.52914 -0.52667 Beta occ. eigenvalues -- -0.50136 -0.47210 -0.47011 -0.46137 -0.45344 Beta occ. eigenvalues -- -0.44288 -0.43402 -0.42578 -0.40391 -0.36378 Beta occ. eigenvalues -- -0.35437 Beta virt. eigenvalues -- -0.03814 0.02772 0.03407 0.03515 0.04539 Beta virt. eigenvalues -- 0.05037 0.05197 0.05680 0.06127 0.06743 Beta virt. eigenvalues -- 0.07242 0.07937 0.08231 0.09607 0.09985 Beta virt. eigenvalues -- 0.10234 0.10816 0.11272 0.11784 0.12004 Beta virt. eigenvalues -- 0.12469 0.13039 0.13292 0.13441 0.13692 Beta virt. eigenvalues -- 0.14128 0.14710 0.15006 0.15760 0.16116 Beta virt. eigenvalues -- 0.16635 0.16744 0.17418 0.17756 0.18582 Beta virt. eigenvalues -- 0.19032 0.19446 0.20119 0.20766 0.21007 Beta virt. eigenvalues -- 0.21956 0.22189 0.22514 0.23024 0.23632 Beta virt. eigenvalues -- 0.23882 0.24087 0.24512 0.25127 0.25343 Beta virt. eigenvalues -- 0.25971 0.26093 0.26796 0.27207 0.28219 Beta virt. eigenvalues -- 0.28610 0.28826 0.29111 0.29319 0.29961 Beta virt. eigenvalues -- 0.30223 0.30780 0.31575 0.31984 0.32867 Beta virt. eigenvalues -- 0.33332 0.33814 0.34037 0.34784 0.34976 Beta virt. eigenvalues -- 0.35820 0.36082 0.36570 0.36870 0.37264 Beta virt. eigenvalues -- 0.37510 0.38057 0.38250 0.38773 0.38998 Beta virt. eigenvalues -- 0.39464 0.40059 0.40171 0.41269 0.41436 Beta virt. eigenvalues -- 0.41454 0.42052 0.42630 0.43172 0.43537 Beta virt. eigenvalues -- 0.43615 0.44285 0.44427 0.44862 0.45431 Beta virt. eigenvalues -- 0.45976 0.46713 0.47175 0.47705 0.48063 Beta virt. eigenvalues -- 0.48744 0.49274 0.49685 0.49825 0.50411 Beta virt. eigenvalues -- 0.50563 0.51624 0.52263 0.52422 0.52778 Beta virt. eigenvalues -- 0.53304 0.53908 0.54785 0.54950 0.55536 Beta virt. eigenvalues -- 0.56051 0.56570 0.56894 0.57313 0.57573 Beta virt. eigenvalues -- 0.58542 0.59470 0.59707 0.60242 0.60753 Beta virt. eigenvalues -- 0.61127 0.61610 0.61864 0.62602 0.63384 Beta virt. eigenvalues -- 0.64347 0.64792 0.65548 0.66517 0.67273 Beta virt. eigenvalues -- 0.67774 0.69283 0.69716 0.69931 0.71318 Beta virt. eigenvalues -- 0.71843 0.72482 0.72992 0.73793 0.74105 Beta virt. eigenvalues -- 0.74806 0.75356 0.75927 0.76251 0.77047 Beta virt. eigenvalues -- 0.77512 0.78710 0.78978 0.79617 0.80313 Beta virt. eigenvalues -- 0.80706 0.80940 0.81574 0.82094 0.82197 Beta virt. eigenvalues -- 0.82922 0.83914 0.84354 0.85042 0.85158 Beta virt. eigenvalues -- 0.86064 0.86672 0.86825 0.87111 0.88411 Beta virt. eigenvalues -- 0.88882 0.89108 0.89689 0.90763 0.91471 Beta virt. eigenvalues -- 0.92220 0.92575 0.92888 0.93656 0.94264 Beta virt. eigenvalues -- 0.94937 0.95372 0.96261 0.96599 0.97061 Beta virt. eigenvalues -- 0.97512 0.98253 0.98644 0.99520 1.00145 Beta virt. eigenvalues -- 1.00495 1.01710 1.02136 1.02332 1.03436 Beta virt. eigenvalues -- 1.03849 1.04945 1.05065 1.05624 1.05978 Beta virt. eigenvalues -- 1.06581 1.07170 1.07997 1.08384 1.09806 Beta virt. eigenvalues -- 1.10255 1.10381 1.10648 1.11295 1.11874 Beta virt. eigenvalues -- 1.12673 1.13101 1.14129 1.14304 1.15179 Beta virt. eigenvalues -- 1.16482 1.16774 1.17684 1.18170 1.18498 Beta virt. eigenvalues -- 1.18981 1.19679 1.20908 1.21545 1.22156 Beta virt. eigenvalues -- 1.22629 1.23664 1.23960 1.25396 1.26078 Beta virt. eigenvalues -- 1.26451 1.27031 1.27838 1.28803 1.29861 Beta virt. eigenvalues -- 1.29908 1.30740 1.31855 1.32790 1.33074 Beta virt. eigenvalues -- 1.34347 1.34629 1.35394 1.36253 1.36645 Beta virt. eigenvalues -- 1.37860 1.38719 1.39478 1.40169 1.40597 Beta virt. eigenvalues -- 1.41657 1.42723 1.43388 1.44229 1.45177 Beta virt. eigenvalues -- 1.46485 1.46602 1.47481 1.47912 1.48662 Beta virt. eigenvalues -- 1.48975 1.50110 1.50663 1.51654 1.52260 Beta virt. eigenvalues -- 1.52764 1.53300 1.53711 1.54629 1.55078 Beta virt. eigenvalues -- 1.55924 1.56250 1.57521 1.57666 1.58380 Beta virt. eigenvalues -- 1.59198 1.59443 1.59988 1.61281 1.61785 Beta virt. eigenvalues -- 1.62312 1.62876 1.63130 1.63706 1.64850 Beta virt. eigenvalues -- 1.65515 1.65787 1.66406 1.67438 1.67544 Beta virt. eigenvalues -- 1.68407 1.68946 1.69906 1.70340 1.70426 Beta virt. eigenvalues -- 1.71759 1.72834 1.73372 1.74499 1.75711 Beta virt. eigenvalues -- 1.75890 1.76405 1.77462 1.78320 1.78707 Beta virt. eigenvalues -- 1.79991 1.80753 1.81176 1.81739 1.82462 Beta virt. eigenvalues -- 1.82991 1.83613 1.84267 1.84675 1.86577 Beta virt. eigenvalues -- 1.87432 1.88313 1.89330 1.89638 1.90736 Beta virt. eigenvalues -- 1.91325 1.92911 1.94370 1.94583 1.95898 Beta virt. eigenvalues -- 1.96124 1.96988 1.97815 1.99054 2.00336 Beta virt. eigenvalues -- 2.00649 2.02136 2.02728 2.03011 2.03774 Beta virt. eigenvalues -- 2.04827 2.05548 2.06454 2.07068 2.08496 Beta virt. eigenvalues -- 2.08608 2.10267 2.11537 2.12568 2.13589 Beta virt. eigenvalues -- 2.14441 2.15213 2.15982 2.16846 2.17171 Beta virt. eigenvalues -- 2.17704 2.18333 2.19454 2.20454 2.21497 Beta virt. eigenvalues -- 2.21847 2.22975 2.23641 2.25894 2.26689 Beta virt. eigenvalues -- 2.27422 2.29086 2.29952 2.30292 2.31279 Beta virt. eigenvalues -- 2.33137 2.34274 2.34987 2.36371 2.38239 Beta virt. eigenvalues -- 2.38498 2.41074 2.42804 2.43674 2.43989 Beta virt. eigenvalues -- 2.45450 2.45863 2.47047 2.48787 2.49620 Beta virt. eigenvalues -- 2.51137 2.54567 2.55098 2.57261 2.57886 Beta virt. eigenvalues -- 2.58363 2.62104 2.64017 2.64762 2.67238 Beta virt. eigenvalues -- 2.68195 2.70184 2.71920 2.72963 2.74657 Beta virt. eigenvalues -- 2.77274 2.77851 2.81586 2.81878 2.86261 Beta virt. eigenvalues -- 2.87870 2.89244 2.90557 2.92986 2.94406 Beta virt. eigenvalues -- 2.95792 2.97108 2.99762 3.01525 3.03397 Beta virt. eigenvalues -- 3.04398 3.05339 3.08189 3.11910 3.13083 Beta virt. eigenvalues -- 3.18374 3.18749 3.22918 3.24754 3.26603 Beta virt. eigenvalues -- 3.29058 3.31499 3.32500 3.32722 3.33923 Beta virt. eigenvalues -- 3.34586 3.36456 3.37371 3.39839 3.41161 Beta virt. eigenvalues -- 3.42117 3.43288 3.43796 3.44212 3.46691 Beta virt. eigenvalues -- 3.47889 3.48241 3.49014 3.50863 3.51768 Beta virt. eigenvalues -- 3.52632 3.53528 3.54592 3.55836 3.56120 Beta virt. eigenvalues -- 3.57594 3.59012 3.59932 3.60664 3.61378 Beta virt. eigenvalues -- 3.62471 3.62857 3.65680 3.66089 3.67176 Beta virt. eigenvalues -- 3.68683 3.69252 3.70970 3.71806 3.72556 Beta virt. eigenvalues -- 3.73349 3.74389 3.75116 3.76313 3.76578 Beta virt. eigenvalues -- 3.78639 3.79768 3.80346 3.81117 3.82326 Beta virt. eigenvalues -- 3.83010 3.84046 3.84827 3.87653 3.88548 Beta virt. eigenvalues -- 3.89448 3.91082 3.91164 3.93465 3.94174 Beta virt. eigenvalues -- 3.94371 3.95229 3.96764 3.98770 3.99837 Beta virt. eigenvalues -- 4.00994 4.02690 4.03702 4.05253 4.06176 Beta virt. eigenvalues -- 4.06864 4.07703 4.08804 4.09579 4.10039 Beta virt. eigenvalues -- 4.12253 4.13629 4.13939 4.15505 4.17019 Beta virt. eigenvalues -- 4.17709 4.20077 4.21899 4.22237 4.23454 Beta virt. eigenvalues -- 4.24472 4.26393 4.26418 4.29547 4.30426 Beta virt. eigenvalues -- 4.31974 4.32309 4.33683 4.35081 4.38755 Beta virt. eigenvalues -- 4.39759 4.40063 4.41305 4.41724 4.43891 Beta virt. eigenvalues -- 4.44617 4.46184 4.49604 4.49775 4.51188 Beta virt. eigenvalues -- 4.51243 4.52231 4.53674 4.55755 4.57036 Beta virt. eigenvalues -- 4.59035 4.59948 4.61197 4.62599 4.62612 Beta virt. eigenvalues -- 4.64475 4.65493 4.67134 4.69109 4.71549 Beta virt. eigenvalues -- 4.72056 4.73690 4.74193 4.75285 4.77037 Beta virt. eigenvalues -- 4.77862 4.79397 4.80737 4.82372 4.85156 Beta virt. eigenvalues -- 4.86676 4.88188 4.89162 4.90534 4.92343 Beta virt. eigenvalues -- 4.94133 4.95601 4.97699 4.99625 5.00173 Beta virt. eigenvalues -- 5.02085 5.03095 5.04609 5.06450 5.06955 Beta virt. eigenvalues -- 5.09885 5.10311 5.11830 5.12649 5.13304 Beta virt. eigenvalues -- 5.14082 5.15105 5.17037 5.18221 5.19606 Beta virt. eigenvalues -- 5.20462 5.22604 5.24143 5.25694 5.27355 Beta virt. eigenvalues -- 5.27794 5.29877 5.31318 5.33660 5.34469 Beta virt. eigenvalues -- 5.36174 5.36324 5.38049 5.38862 5.39573 Beta virt. eigenvalues -- 5.42164 5.44816 5.46529 5.49158 5.50030 Beta virt. eigenvalues -- 5.51109 5.55423 5.57415 5.58205 5.60592 Beta virt. eigenvalues -- 5.63261 5.65214 5.67057 5.68556 5.70860 Beta virt. eigenvalues -- 5.77326 5.78780 5.81892 5.84172 5.85097 Beta virt. eigenvalues -- 5.85853 5.88957 5.89538 5.93561 5.94217 Beta virt. eigenvalues -- 5.94479 5.97891 5.99370 6.02681 6.04932 Beta virt. eigenvalues -- 6.08493 6.09989 6.15888 6.16949 6.23133 Beta virt. eigenvalues -- 6.24980 6.28713 6.33530 6.37342 6.42878 Beta virt. eigenvalues -- 6.48132 6.49316 6.53240 6.57232 6.58965 Beta virt. eigenvalues -- 6.59382 6.62168 6.63258 6.66501 6.67978 Beta virt. eigenvalues -- 6.68140 6.70231 6.75535 6.77653 6.80121 Beta virt. eigenvalues -- 6.81020 6.82187 6.86921 6.94079 6.97817 Beta virt. eigenvalues -- 7.03737 7.04655 7.12013 7.13992 7.15047 Beta virt. eigenvalues -- 7.18964 7.21963 7.26298 7.31346 7.39401 Beta virt. eigenvalues -- 7.43808 7.52428 7.64791 7.74531 7.88259 Beta virt. eigenvalues -- 7.94489 8.22977 8.31378 13.07793 14.56505 Beta virt. eigenvalues -- 16.45048 17.03442 17.30985 17.59862 17.96077 Beta virt. eigenvalues -- 18.10989 19.21643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.431306 0.482141 0.015529 -0.011113 -0.068155 -0.036491 2 C 0.482141 6.946178 0.443699 0.402301 -0.632833 0.032792 3 H 0.015529 0.443699 0.367013 -0.012898 -0.093218 0.010599 4 H -0.011113 0.402301 -0.012898 0.399842 -0.006499 -0.007762 5 C -0.068155 -0.632833 -0.093218 -0.006499 5.939539 -0.387597 6 C -0.036491 0.032792 0.010599 -0.007762 -0.387597 6.390197 7 H -0.000667 0.000779 -0.004648 0.003404 0.023196 0.264901 8 H -0.060226 -0.136698 -0.010728 -0.003148 -0.029224 0.336294 9 C 0.007624 0.006761 0.002286 0.003554 0.034103 0.015057 10 H 0.004810 0.018077 0.001083 -0.000082 -0.012037 -0.035151 11 H 0.001256 -0.000429 0.001446 -0.000687 0.003038 -0.022008 12 C -0.002036 -0.018144 -0.000105 0.000143 -0.064626 0.043875 13 H -0.000184 0.000227 0.000057 0.000036 0.004183 0.007090 14 H -0.000010 -0.000579 -0.000508 0.000224 -0.011452 -0.008694 15 C -0.000799 -0.064041 -0.013185 -0.017724 -0.124892 -0.095115 16 H -0.003818 -0.035137 -0.002877 -0.000100 0.020608 -0.017685 17 H -0.000362 0.012938 -0.001085 0.000294 -0.069351 -0.045667 18 H -0.002135 -0.016065 -0.001314 -0.007845 -0.062834 0.024702 19 O 0.017880 0.010389 0.006017 -0.001743 -0.673527 0.298560 20 H -0.008510 -0.056913 -0.002471 -0.000311 0.075449 -0.040284 21 O 0.000326 0.001179 -0.000287 -0.000006 -0.003769 -0.000952 22 O -0.000017 -0.000147 0.000291 0.000013 -0.001759 0.003241 7 8 9 10 11 12 1 H -0.000667 -0.060226 0.007624 0.004810 0.001256 -0.002036 2 C 0.000779 -0.136698 0.006761 0.018077 -0.000429 -0.018144 3 H -0.004648 -0.010728 0.002286 0.001083 0.001446 -0.000105 4 H 0.003404 -0.003148 0.003554 -0.000082 -0.000687 0.000143 5 C 0.023196 -0.029224 0.034103 -0.012037 0.003038 -0.064626 6 C 0.264901 0.336294 0.015057 -0.035151 -0.022008 0.043875 7 H 0.556373 -0.070971 -0.008680 0.036144 -0.047313 -0.034809 8 H -0.070971 0.772614 -0.171602 -0.107464 0.009504 0.067604 9 C -0.008680 -0.171602 5.993902 0.509928 0.352221 -0.237314 10 H 0.036144 -0.107464 0.509928 0.708798 -0.126541 -0.168512 11 H -0.047313 0.009504 0.352221 -0.126541 0.581680 0.021433 12 C -0.034809 0.067604 -0.237314 -0.168512 0.021433 6.037412 13 H -0.001418 0.012350 -0.043161 -0.006345 -0.019235 0.363008 14 H -0.012924 -0.000301 -0.037629 -0.020950 0.006942 0.371145 15 C -0.018605 0.040734 -0.033265 -0.009107 -0.003548 0.004016 16 H -0.007664 0.008877 -0.001253 -0.002200 0.000111 0.003215 17 H 0.003715 0.003432 0.002921 -0.007794 -0.011293 0.004773 18 H -0.002338 0.004381 -0.002636 -0.000676 0.002273 0.000163 19 O -0.000152 -0.009258 -0.000513 -0.001773 0.005711 0.002091 20 H -0.004111 0.025575 0.017395 -0.034261 0.003808 0.004543 21 O -0.015275 -0.024326 0.037962 0.004368 0.003050 -0.059766 22 O 0.011183 -0.007013 0.000338 0.024806 -0.030950 -0.065894 13 14 15 16 17 18 1 H -0.000184 -0.000010 -0.000799 -0.003818 -0.000362 -0.002135 2 C 0.000227 -0.000579 -0.064041 -0.035137 0.012938 -0.016065 3 H 0.000057 -0.000508 -0.013185 -0.002877 -0.001085 -0.001314 4 H 0.000036 0.000224 -0.017724 -0.000100 0.000294 -0.007845 5 C 0.004183 -0.011452 -0.124892 0.020608 -0.069351 -0.062834 6 C 0.007090 -0.008694 -0.095115 -0.017685 -0.045667 0.024702 7 H -0.001418 -0.012924 -0.018605 -0.007664 0.003715 -0.002338 8 H 0.012350 -0.000301 0.040734 0.008877 0.003432 0.004381 9 C -0.043161 -0.037629 -0.033265 -0.001253 0.002921 -0.002636 10 H -0.006345 -0.020950 -0.009107 -0.002200 -0.007794 -0.000676 11 H -0.019235 0.006942 -0.003548 0.000111 -0.011293 0.002273 12 C 0.363008 0.371145 0.004016 0.003215 0.004773 0.000163 13 H 0.460152 -0.050264 0.000461 0.000336 0.000380 -0.000020 14 H -0.050264 0.446251 0.001929 0.000203 0.001716 -0.000199 15 C 0.000461 0.001929 6.385697 0.408602 0.381647 0.454693 16 H 0.000336 0.000203 0.408602 0.354240 0.003651 -0.002670 17 H 0.000380 0.001716 0.381647 0.003651 0.385042 -0.005512 18 H -0.000020 -0.000199 0.454693 -0.002670 -0.005512 0.398539 19 O 0.001122 0.000603 0.039779 -0.000980 0.005326 -0.004167 20 H 0.000570 0.000012 0.020109 -0.002012 0.019529 0.001156 21 O -0.070699 0.079752 -0.002279 -0.001164 -0.001657 0.000366 22 O 0.019392 0.001065 0.000372 -0.000459 0.000254 -0.000304 19 20 21 22 1 H 0.017880 -0.008510 0.000326 -0.000017 2 C 0.010389 -0.056913 0.001179 -0.000147 3 H 0.006017 -0.002471 -0.000287 0.000291 4 H -0.001743 -0.000311 -0.000006 0.000013 5 C -0.673527 0.075449 -0.003769 -0.001759 6 C 0.298560 -0.040284 -0.000952 0.003241 7 H -0.000152 -0.004111 -0.015275 0.011183 8 H -0.009258 0.025575 -0.024326 -0.007013 9 C -0.000513 0.017395 0.037962 0.000338 10 H -0.001773 -0.034261 0.004368 0.024806 11 H 0.005711 0.003808 0.003050 -0.030950 12 C 0.002091 0.004543 -0.059766 -0.065894 13 H 0.001122 0.000570 -0.070699 0.019392 14 H 0.000603 0.000012 0.079752 0.001065 15 C 0.039779 0.020109 -0.002279 0.000372 16 H -0.000980 -0.002012 -0.001164 -0.000459 17 H 0.005326 0.019529 -0.001657 0.000254 18 H -0.004167 0.001156 0.000366 -0.000304 19 O 9.081546 0.117840 -0.000746 -0.000184 20 H 0.117840 0.717872 -0.000589 -0.000424 21 O -0.000746 -0.000589 8.489952 -0.241186 22 O -0.000184 -0.000424 -0.241186 8.621220 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002551 -0.001987 -0.000393 0.000115 0.004436 -0.002904 2 C -0.001987 0.001402 -0.000238 0.001095 -0.002763 0.000647 3 H -0.000393 -0.000238 0.000508 0.000214 0.001930 -0.001556 4 H 0.000115 0.001095 0.000214 0.000307 -0.001204 0.000754 5 C 0.004436 -0.002763 0.001930 -0.001204 0.016317 -0.012187 6 C -0.002904 0.000647 -0.001556 0.000754 -0.012187 0.008039 7 H -0.000073 -0.000923 0.000887 0.000074 0.010149 -0.007496 8 H 0.001701 0.002220 -0.000801 -0.000315 -0.011847 0.013228 9 C 0.000066 -0.000335 -0.000328 0.000049 -0.002372 0.000073 10 H -0.000263 -0.000626 0.000202 0.000096 0.010405 -0.014141 11 H 0.000161 -0.000016 -0.000358 -0.000030 -0.009148 0.008727 12 C -0.000201 -0.000048 0.000009 0.000033 0.000134 0.005275 13 H -0.000036 0.000021 0.000054 -0.000001 -0.000479 -0.001872 14 H 0.000014 -0.000048 0.000070 -0.000020 -0.000470 -0.000462 15 C 0.001234 0.000597 0.000156 -0.000602 -0.003447 0.002731 16 H 0.000110 -0.000241 0.000380 0.000046 0.004841 -0.002732 17 H 0.000089 0.000143 0.000401 0.000026 0.003737 -0.001240 18 H 0.000099 0.000236 -0.000834 -0.000395 -0.007091 0.004129 19 O 0.000535 0.000277 -0.000233 -0.000374 -0.002638 0.002195 20 H -0.000066 0.000368 0.000067 0.000090 0.000475 0.000469 21 O 0.000071 0.000155 -0.000307 -0.000004 -0.003220 -0.000675 22 O -0.000053 0.000030 0.000087 0.000023 0.003199 0.003412 7 8 9 10 11 12 1 H -0.000073 0.001701 0.000066 -0.000263 0.000161 -0.000201 2 C -0.000923 0.002220 -0.000335 -0.000626 -0.000016 -0.000048 3 H 0.000887 -0.000801 -0.000328 0.000202 -0.000358 0.000009 4 H 0.000074 -0.000315 0.000049 0.000096 -0.000030 0.000033 5 C 0.010149 -0.011847 -0.002372 0.010405 -0.009148 0.000134 6 C -0.007496 0.013228 0.000073 -0.014141 0.008727 0.005275 7 H 0.005713 -0.007906 0.000923 0.007780 -0.008028 0.002159 8 H -0.007906 0.004834 0.003049 -0.009947 0.006711 0.000881 9 C 0.000923 0.003049 0.049904 -0.024591 -0.004001 -0.015167 10 H 0.007780 -0.009947 -0.024591 0.092972 -0.051898 -0.011625 11 H -0.008028 0.006711 -0.004001 -0.051898 0.045291 0.004222 12 C 0.002159 0.000881 -0.015167 -0.011625 0.004222 -0.024555 13 H -0.000051 -0.000956 0.003226 -0.000307 0.002631 0.010996 14 H 0.001462 -0.001866 0.002115 -0.001864 0.001342 0.007913 15 C -0.000234 -0.002133 0.001591 0.002033 0.000973 -0.001326 16 H 0.001456 -0.001035 0.000193 0.000942 -0.001140 0.000257 17 H 0.000928 -0.001186 0.001320 0.002050 -0.000030 -0.000128 18 H -0.001294 0.001215 0.000155 -0.001802 0.001639 -0.000256 19 O -0.000735 0.000722 0.001971 -0.002263 0.002063 -0.000451 20 H 0.000238 -0.000348 0.000043 0.000237 -0.000445 -0.000025 21 O -0.008552 0.005068 0.003750 -0.007176 0.011203 -0.002296 22 O 0.003828 -0.000575 0.001538 0.003990 -0.014831 0.008226 13 14 15 16 17 18 1 H -0.000036 0.000014 0.001234 0.000110 0.000089 0.000099 2 C 0.000021 -0.000048 0.000597 -0.000241 0.000143 0.000236 3 H 0.000054 0.000070 0.000156 0.000380 0.000401 -0.000834 4 H -0.000001 -0.000020 -0.000602 0.000046 0.000026 -0.000395 5 C -0.000479 -0.000470 -0.003447 0.004841 0.003737 -0.007091 6 C -0.001872 -0.000462 0.002731 -0.002732 -0.001240 0.004129 7 H -0.000051 0.001462 -0.000234 0.001456 0.000928 -0.001294 8 H -0.000956 -0.001866 -0.002133 -0.001035 -0.001186 0.001215 9 C 0.003226 0.002115 0.001591 0.000193 0.001320 0.000155 10 H -0.000307 -0.001864 0.002033 0.000942 0.002050 -0.001802 11 H 0.002631 0.001342 0.000973 -0.001140 -0.000030 0.001639 12 C 0.010996 0.007913 -0.001326 0.000257 -0.000128 -0.000256 13 H -0.004912 -0.000699 -0.000321 -0.000021 -0.000078 -0.000058 14 H -0.000699 -0.001089 -0.000542 -0.000046 -0.000172 -0.000015 15 C -0.000321 -0.000542 0.006246 -0.001723 -0.000167 -0.003672 16 H -0.000021 -0.000046 -0.001723 0.002539 0.001150 -0.004746 17 H -0.000078 -0.000172 -0.000167 0.001150 -0.000446 -0.004690 18 H -0.000058 -0.000015 -0.003672 -0.004746 -0.004690 0.015647 19 O -0.000144 -0.000105 -0.000625 -0.000731 -0.001675 0.002279 20 H -0.000001 -0.000058 -0.000565 0.000086 -0.000037 -0.000346 21 O -0.005113 -0.003144 0.000824 0.000025 0.000222 0.000241 22 O -0.003832 0.001720 0.000514 0.000272 0.000198 -0.000323 19 20 21 22 1 H 0.000535 -0.000066 0.000071 -0.000053 2 C 0.000277 0.000368 0.000155 0.000030 3 H -0.000233 0.000067 -0.000307 0.000087 4 H -0.000374 0.000090 -0.000004 0.000023 5 C -0.002638 0.000475 -0.003220 0.003199 6 C 0.002195 0.000469 -0.000675 0.003412 7 H -0.000735 0.000238 -0.008552 0.003828 8 H 0.000722 -0.000348 0.005068 -0.000575 9 C 0.001971 0.000043 0.003750 0.001538 10 H -0.002263 0.000237 -0.007176 0.003990 11 H 0.002063 -0.000445 0.011203 -0.014831 12 C -0.000451 -0.000025 -0.002296 0.008226 13 H -0.000144 -0.000001 -0.005113 -0.003832 14 H -0.000105 -0.000058 -0.003144 0.001720 15 C -0.000625 -0.000565 0.000824 0.000514 16 H -0.000731 0.000086 0.000025 0.000272 17 H -0.001675 -0.000037 0.000222 0.000198 18 H 0.002279 -0.000346 0.000241 -0.000323 19 O 0.001356 -0.000868 0.000383 -0.000160 20 H -0.000868 0.000524 -0.000007 0.000101 21 O 0.000383 -0.000007 0.441666 -0.150547 22 O -0.000160 0.000101 -0.150547 0.855278 Mulliken charges and spin densities: 1 2 1 H 0.233652 0.000103 2 C -1.396474 -0.000034 3 H 0.295304 -0.000083 4 H 0.260106 -0.000024 5 C 2.141658 -0.001242 6 C -0.729904 0.004414 7 H 0.329880 0.000303 8 H 0.349595 0.000712 9 C -0.447999 0.023173 10 H 0.224879 -0.005799 11 H 0.269531 -0.004962 12 C -0.272214 -0.015972 13 H 0.321961 -0.001952 14 H 0.233668 0.004036 15 C -1.355478 0.001544 16 H 0.278174 -0.000119 17 H 0.317100 0.000417 18 H 0.222443 0.000118 19 O -0.893818 0.000778 20 H 0.146027 -0.000071 21 O -0.194252 0.282566 22 O -0.333839 0.712094 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.607412 -0.000038 5 C 2.141658 -0.001242 6 C -0.050428 0.005429 9 C 0.046412 0.012411 12 C 0.283414 -0.013888 15 C -0.537761 0.001961 19 O -0.747792 0.000707 21 O -0.194252 0.282566 22 O -0.333839 0.712094 Electronic spatial extent (au): = 1721.3161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6586 Y= -1.0805 Z= -0.7550 Tot= 1.4735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.9247 YY= -56.7724 ZZ= -53.4131 XY= 10.1143 XZ= 1.0120 YZ= 0.5001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8880 YY= 2.2643 ZZ= 5.6237 XY= 10.1143 XZ= 1.0120 YZ= 0.5001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3461 YYY= -1.4129 ZZZ= -8.0724 XYY= -8.6701 XXY= -8.9988 XXZ= -1.6552 XZZ= 0.5946 YZZ= -4.7938 YYZ= 0.4190 XYZ= -0.4270 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1676.0210 YYYY= -323.9742 ZZZZ= -265.0105 XXXY= 66.1459 XXXZ= 6.9759 YYYX= -4.7675 YYYZ= 4.0845 ZZZX= -20.6180 ZZZY= 9.7145 XXYY= -333.8037 XXZZ= -306.6706 YYZZ= -90.9099 XXYZ= -2.8165 YYXZ= -3.1314 ZZXY= -10.9438 N-N= 4.833922759566D+02 E-N=-2.046664725527D+03 KE= 4.590190042846D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00130 -0.00047 -0.00043 2 C(13) -0.00002 -0.02215 -0.00790 -0.00739 3 H(1) 0.00000 0.00516 0.00184 0.00172 4 H(1) 0.00000 0.00645 0.00230 0.00215 5 C(13) 0.00004 0.04431 0.01581 0.01478 6 C(13) -0.00018 -0.19814 -0.07070 -0.06609 7 H(1) 0.00004 0.18052 0.06441 0.06022 8 H(1) 0.00006 0.27525 0.09822 0.09181 9 C(13) 0.00525 5.90007 2.10529 1.96805 10 H(1) -0.00038 -1.68633 -0.60172 -0.56250 11 H(1) -0.00019 -0.84017 -0.29980 -0.28025 12 C(13) -0.01046 -11.76072 -4.19652 -3.92295 13 H(1) 0.00325 14.53451 5.18627 4.84819 14 H(1) 0.00013 0.59467 0.21219 0.19836 15 C(13) 0.00001 0.00630 0.00225 0.00210 16 H(1) 0.00001 0.03973 0.01418 0.01325 17 H(1) 0.00000 0.01416 0.00505 0.00472 18 H(1) 0.00000 -0.00523 -0.00187 -0.00174 19 O(17) 0.00001 -0.00839 -0.00299 -0.00280 20 H(1) 0.00000 -0.01624 -0.00580 -0.00542 21 O(17) 0.04061 -24.61685 -8.78390 -8.21130 22 O(17) 0.03837 -23.25770 -8.29893 -7.75793 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001055 -0.000558 -0.000497 2 Atom 0.001436 -0.000760 -0.000676 3 Atom 0.001392 -0.000820 -0.000572 4 Atom 0.000954 -0.000487 -0.000466 5 Atom 0.002692 -0.001324 -0.001368 6 Atom 0.006081 -0.002427 -0.003653 7 Atom 0.008561 -0.004871 -0.003689 8 Atom 0.002857 -0.001063 -0.001794 9 Atom 0.012990 -0.008437 -0.004552 10 Atom 0.000830 0.000990 -0.001820 11 Atom 0.006370 -0.004822 -0.001548 12 Atom -0.003567 0.009354 -0.005787 13 Atom -0.009871 0.012790 -0.002919 14 Atom -0.004180 0.012397 -0.008217 15 Atom 0.002280 -0.001192 -0.001087 16 Atom 0.002526 -0.001033 -0.001492 17 Atom 0.002276 -0.001442 -0.000834 18 Atom 0.001274 -0.000655 -0.000619 19 Atom 0.002087 -0.000961 -0.001126 20 Atom 0.001274 -0.000662 -0.000612 21 Atom 1.091577 -0.273176 -0.818401 22 Atom 2.097122 -0.591847 -1.505276 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000407 0.000522 -0.000133 2 Atom -0.000184 0.000469 -0.000052 3 Atom 0.000161 0.000771 0.000045 4 Atom -0.000048 0.000181 -0.000012 5 Atom -0.000542 -0.000039 0.000004 6 Atom -0.002872 0.000554 -0.000142 7 Atom 0.000099 0.004058 -0.000171 8 Atom -0.002784 0.001602 -0.000881 9 Atom 0.002014 -0.018183 -0.004018 10 Atom -0.003759 -0.002834 0.002430 11 Atom -0.005670 -0.008381 0.001451 12 Atom -0.011441 -0.005265 0.004335 13 Atom -0.003573 -0.001596 0.010158 14 Atom -0.007412 0.001407 -0.002175 15 Atom 0.000467 -0.000659 -0.000042 16 Atom 0.001282 -0.000298 -0.000136 17 Atom 0.000391 -0.001666 -0.000226 18 Atom 0.000275 -0.000409 -0.000066 19 Atom -0.000788 -0.000263 0.000102 20 Atom -0.000813 -0.000769 0.000268 21 Atom 0.967979 0.102365 0.099186 22 Atom 1.842656 0.179325 0.109281 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.354 -0.126 -0.118 -0.0547 0.6925 0.7193 1 H(1) Bbb -0.0006 -0.346 -0.123 -0.115 0.3581 0.6861 -0.6333 Bcc 0.0013 0.700 0.250 0.234 0.9321 -0.2230 0.2855 Baa -0.0008 -0.106 -0.038 -0.035 -0.0905 0.7031 0.7053 2 C(13) Bbb -0.0008 -0.102 -0.037 -0.034 0.2039 0.7063 -0.6779 Bcc 0.0016 0.208 0.074 0.069 0.9748 -0.0825 0.2072 Baa -0.0008 -0.451 -0.161 -0.151 -0.3042 0.5681 0.7647 3 H(1) Bbb -0.0008 -0.440 -0.157 -0.147 0.1340 0.8202 -0.5561 Bcc 0.0017 0.891 0.318 0.297 0.9431 0.0666 0.3256 Baa -0.0005 -0.264 -0.094 -0.088 -0.0646 0.7079 0.7033 4 H(1) Bbb -0.0005 -0.258 -0.092 -0.086 0.1118 0.7055 -0.6998 Bcc 0.0010 0.522 0.186 0.174 0.9916 -0.0334 0.1247 Baa -0.0014 -0.187 -0.067 -0.062 0.1318 0.9902 0.0459 5 C(13) Bbb -0.0014 -0.184 -0.066 -0.061 0.0034 -0.0467 0.9989 Bcc 0.0028 0.371 0.132 0.124 0.9913 -0.1315 -0.0095 Baa -0.0037 -0.495 -0.176 -0.165 -0.0715 -0.0508 0.9961 6 C(13) Bbb -0.0033 -0.443 -0.158 -0.148 0.2882 0.9551 0.0694 Bcc 0.0070 0.938 0.335 0.313 0.9549 -0.2920 0.0536 Baa -0.0051 -2.713 -0.968 -0.905 -0.2163 0.6690 0.7111 7 H(1) Bbb -0.0047 -2.507 -0.895 -0.836 0.1907 0.7433 -0.6412 Bcc 0.0098 5.220 1.863 1.741 0.9575 0.0031 0.2884 Baa -0.0025 -1.342 -0.479 -0.448 0.4074 0.8939 0.1869 8 H(1) Bbb -0.0023 -1.223 -0.436 -0.408 -0.3218 -0.0510 0.9454 Bcc 0.0048 2.565 0.915 0.856 0.8547 -0.4453 0.2669 Baa -0.0167 -2.236 -0.798 -0.746 0.4871 0.2842 0.8258 9 C(13) Bbb -0.0082 -1.099 -0.392 -0.367 -0.2467 0.9518 -0.1820 Bcc 0.0249 3.335 1.190 1.112 0.8378 0.1151 -0.5338 Baa -0.0036 -1.933 -0.690 -0.645 0.5230 -0.0227 0.8520 10 H(1) Bbb -0.0027 -1.461 -0.521 -0.487 0.5548 0.7679 -0.3201 Bcc 0.0064 3.395 1.211 1.132 0.6470 -0.6401 -0.4142 Baa -0.0084 -4.501 -1.606 -1.501 0.5480 0.6467 0.5305 11 H(1) Bbb -0.0050 -2.647 -0.944 -0.883 -0.1600 0.7036 -0.6924 Bcc 0.0134 7.147 2.550 2.384 0.8210 -0.2945 -0.4890 Baa -0.0115 -1.550 -0.553 -0.517 0.8076 0.3424 0.4802 12 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.3042 -0.4558 0.8365 Bcc 0.0178 2.386 0.852 0.796 -0.5053 0.8216 0.2640 Baa -0.0104 -5.560 -1.984 -1.855 0.9890 0.1477 0.0105 13 H(1) Bbb -0.0079 -4.213 -1.503 -1.405 0.0550 -0.4324 0.9000 Bcc 0.0183 9.774 3.488 3.260 -0.1374 0.8895 0.4358 Baa -0.0087 -4.621 -1.649 -1.542 -0.3240 -0.0163 0.9459 14 H(1) Bbb -0.0068 -3.648 -1.302 -1.217 0.8761 0.3723 0.3065 Bcc 0.0155 8.270 2.951 2.758 -0.3571 0.9280 -0.1063 Baa -0.0013 -0.172 -0.061 -0.057 -0.2044 0.8330 -0.5141 15 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0869 0.5386 0.8381 Bcc 0.0025 0.331 0.118 0.110 0.9750 0.1266 -0.1825 Baa -0.0015 -0.818 -0.292 -0.273 -0.0600 0.4023 0.9136 16 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 -0.3096 0.8626 -0.4001 Bcc 0.0030 1.581 0.564 0.527 0.9490 0.3069 -0.0728 Baa -0.0016 -0.846 -0.302 -0.282 0.3116 0.4622 0.8302 17 H(1) Bbb -0.0015 -0.779 -0.278 -0.260 -0.2664 0.8812 -0.3905 Bcc 0.0030 1.625 0.580 0.542 0.9121 0.0994 -0.3977 Baa -0.0007 -0.378 -0.135 -0.126 0.1064 0.5060 0.8560 18 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 -0.2184 0.8517 -0.4763 Bcc 0.0014 0.746 0.266 0.249 0.9700 0.1363 -0.2011 Baa -0.0012 0.086 0.031 0.029 0.1164 0.7144 -0.6900 19 O(17) Bbb -0.0011 0.081 0.029 0.027 0.2211 0.6586 0.7193 Bcc 0.0023 -0.167 -0.059 -0.056 0.9683 -0.2363 -0.0813 Baa -0.0010 -0.512 -0.183 -0.171 0.3780 0.9168 0.1284 20 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.2474 -0.2337 0.9403 Bcc 0.0018 0.982 0.351 0.328 0.8921 -0.3237 -0.3152 Baa -0.8488 61.417 21.915 20.486 0.1800 -0.4532 0.8731 21 O(17) Bbb -0.7525 54.447 19.428 18.162 -0.4276 0.7633 0.4843 Bcc 1.6012 -115.864 -41.343 -38.648 0.8859 0.4605 0.0564 Baa -1.5391 111.371 39.740 37.149 -0.3544 0.7532 -0.5541 22 O(17) Bbb -1.5041 108.839 38.836 36.305 -0.2855 0.4771 0.8312 Bcc 3.0433 -220.210 -78.576 -73.454 0.8904 0.4528 0.0460 --------------------------------------------------------------------------------- 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 -0.000504769 0.002452074 -0.001878004 2 6 -0.001303439 0.000020663 -0.001176896 3 1 0.000532861 -0.002197538 -0.002174406 4 1 -0.003043579 -0.000518777 0.000483062 5 6 0.001311966 -0.003721183 -0.002811136 6 6 0.000249170 0.000138083 -0.000999904 7 1 0.001185486 -0.002096767 -0.001728938 8 1 -0.000158684 0.002241113 -0.002033556 9 6 -0.000022510 -0.000179705 0.000691774 10 1 -0.000796405 0.002653096 0.001856250 11 1 0.000649519 -0.001990529 0.002216191 12 6 -0.001199472 0.006046340 0.002307739 13 1 0.002342729 0.000859117 0.001991025 14 1 0.000359824 0.002109434 -0.002314821 15 6 -0.000398694 -0.001180603 0.001126811 16 1 0.000976200 -0.002918528 -0.001005906 17 1 0.001450135 -0.000304846 0.002625590 18 1 -0.002761489 -0.001065823 0.001106408 19 8 -0.006331477 0.006304106 -0.003082053 20 1 0.002599273 0.000918168 0.008151540 21 8 -0.002279396 0.007379774 -0.015950636 22 8 0.007142750 -0.014947668 0.012599864 ------------------------------------------------------------------- Cartesian Forces: Max 0.015950636 RMS 0.004086994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020764758 RMS 0.003135927 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 0.00290 0.00311 0.00351 0.00458 Eigenvalues --- 0.00820 0.01097 0.03205 0.03503 0.04288 Eigenvalues --- 0.04721 0.04810 0.04916 0.05363 0.05412 Eigenvalues --- 0.05554 0.05565 0.05658 0.05693 0.06779 Eigenvalues --- 0.08468 0.08767 0.11763 0.12272 0.12524 Eigenvalues --- 0.13827 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16131 0.16358 Eigenvalues --- 0.21947 0.21990 0.22071 0.25000 0.27807 Eigenvalues --- 0.28877 0.29019 0.29295 0.30053 0.33889 Eigenvalues --- 0.33942 0.34042 0.34096 0.34147 0.34219 Eigenvalues --- 0.34258 0.34310 0.34322 0.34326 0.34356 Eigenvalues --- 0.34462 0.36238 0.38909 0.54184 0.60987 RFO step: Lambda=-2.74061178D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03283838 RMS(Int)= 0.00017382 Iteration 2 RMS(Cart)= 0.00022721 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06809 -0.00309 0.00000 -0.00893 -0.00893 2.05916 R2 2.06897 -0.00309 0.00000 -0.00894 -0.00894 2.06003 R3 2.06734 -0.00308 0.00000 -0.00890 -0.00890 2.05843 R4 2.89392 -0.00638 0.00000 -0.02159 -0.02159 2.87233 R5 2.92563 -0.00781 0.00000 -0.02782 -0.02782 2.89782 R6 2.90260 -0.00670 0.00000 -0.02300 -0.02300 2.87960 R7 2.73063 -0.00958 0.00000 -0.02444 -0.02444 2.70620 R8 2.07258 -0.00295 0.00000 -0.00859 -0.00859 2.06399 R9 2.07429 -0.00303 0.00000 -0.00884 -0.00884 2.06544 R10 2.89964 -0.00697 0.00000 -0.02379 -0.02379 2.87586 R11 2.07518 -0.00332 0.00000 -0.00972 -0.00972 2.06546 R12 2.07082 -0.00301 0.00000 -0.00875 -0.00875 2.06207 R13 2.87857 -0.00658 0.00000 -0.02171 -0.02171 2.85686 R14 2.06557 -0.00316 0.00000 -0.00909 -0.00909 2.05648 R15 2.06783 -0.00311 0.00000 -0.00899 -0.00899 2.05883 R16 2.77011 -0.00951 0.00000 -0.02605 -0.02605 2.74406 R17 2.06962 -0.00316 0.00000 -0.00916 -0.00916 2.06047 R18 2.07168 -0.00294 0.00000 -0.00855 -0.00855 2.06313 R19 2.06789 -0.00311 0.00000 -0.00900 -0.00900 2.05889 R20 1.82564 -0.00853 0.00000 -0.01566 -0.01566 1.80998 R21 2.50168 -0.02076 0.00000 -0.03390 -0.03390 2.46778 A1 1.89447 0.00050 0.00000 0.00256 0.00255 1.89702 A2 1.88763 0.00057 0.00000 0.00453 0.00453 1.89216 A3 1.92426 -0.00043 0.00000 -0.00242 -0.00242 1.92184 A4 1.89691 0.00051 0.00000 0.00266 0.00265 1.89956 A5 1.93519 -0.00065 0.00000 -0.00451 -0.00452 1.93068 A6 1.92433 -0.00044 0.00000 -0.00245 -0.00245 1.92188 A7 1.90972 -0.00006 0.00000 -0.00124 -0.00125 1.90846 A8 1.92735 0.00017 0.00000 0.00070 0.00068 1.92803 A9 1.82901 0.00036 0.00000 0.00747 0.00746 1.83648 A10 1.95929 -0.00048 0.00000 -0.00692 -0.00692 1.95236 A11 1.91888 0.00005 0.00000 0.00022 0.00022 1.91910 A12 1.91519 0.00001 0.00000 0.00076 0.00074 1.91593 A13 1.89364 0.00069 0.00000 -0.00001 -0.00004 1.89360 A14 1.87437 0.00086 0.00000 0.00434 0.00436 1.87872 A15 2.01867 -0.00283 0.00000 -0.01435 -0.01436 2.00431 A16 1.86557 -0.00030 0.00000 0.00447 0.00446 1.87002 A17 1.90902 0.00085 0.00000 0.00189 0.00184 1.91087 A18 1.89657 0.00087 0.00000 0.00505 0.00506 1.90163 A19 1.91982 0.00039 0.00000 0.00156 0.00157 1.92139 A20 1.94911 0.00017 0.00000 -0.00257 -0.00258 1.94653 A21 1.97894 -0.00183 0.00000 -0.00931 -0.00932 1.96963 A22 1.87177 -0.00016 0.00000 0.00321 0.00319 1.87497 A23 1.86067 0.00074 0.00000 0.00507 0.00507 1.86575 A24 1.87831 0.00080 0.00000 0.00303 0.00299 1.88130 A25 1.95798 -0.00022 0.00000 -0.00274 -0.00274 1.95524 A26 1.96167 -0.00006 0.00000 -0.00149 -0.00149 1.96018 A27 1.94912 -0.00124 0.00000 -0.00581 -0.00581 1.94331 A28 1.92141 0.00019 0.00000 0.00272 0.00271 1.92412 A29 1.86388 0.00080 0.00000 0.00462 0.00461 1.86849 A30 1.80130 0.00063 0.00000 0.00350 0.00349 1.80479 A31 1.93849 -0.00074 0.00000 -0.00463 -0.00464 1.93385 A32 1.95101 -0.00071 0.00000 -0.00459 -0.00460 1.94641 A33 1.91922 -0.00043 0.00000 -0.00238 -0.00239 1.91683 A34 1.87636 0.00072 0.00000 0.00394 0.00393 1.88029 A35 1.89225 0.00065 0.00000 0.00440 0.00439 1.89665 A36 1.88450 0.00061 0.00000 0.00388 0.00387 1.88837 A37 1.90543 -0.00205 0.00000 -0.01259 -0.01259 1.89284 A38 1.94596 -0.00347 0.00000 -0.01375 -0.01375 1.93221 D1 1.05053 0.00018 0.00000 0.00403 0.00403 1.05457 D2 -3.06759 -0.00035 0.00000 -0.00510 -0.00510 -3.07269 D3 -1.00636 -0.00004 0.00000 0.00035 0.00036 -1.00600 D4 -1.04799 0.00026 0.00000 0.00534 0.00534 -1.04264 D5 1.11707 -0.00027 0.00000 -0.00378 -0.00379 1.11328 D6 -3.10488 0.00003 0.00000 0.00167 0.00167 -3.10321 D7 3.13358 0.00033 0.00000 0.00656 0.00656 3.14015 D8 -0.98454 -0.00020 0.00000 -0.00256 -0.00257 -0.98711 D9 1.07669 0.00011 0.00000 0.00289 0.00289 1.07958 D10 1.10842 0.00000 0.00000 -0.01318 -0.01318 1.09523 D11 -0.90225 -0.00045 0.00000 -0.02065 -0.02065 -0.92290 D12 -3.02292 -0.00035 0.00000 -0.02096 -0.02094 -3.04386 D13 -1.03779 0.00015 0.00000 -0.00844 -0.00845 -1.04625 D14 -3.04846 -0.00030 0.00000 -0.01591 -0.01592 -3.06438 D15 1.11406 -0.00020 0.00000 -0.01622 -0.01622 1.09784 D16 3.10820 0.00043 0.00000 -0.00480 -0.00481 3.10339 D17 1.09753 -0.00001 0.00000 -0.01227 -0.01227 1.08526 D18 -1.02313 0.00009 0.00000 -0.01258 -0.01257 -1.03570 D19 -1.11886 0.00023 0.00000 0.00329 0.00329 -1.11557 D20 3.06864 0.00030 0.00000 0.00455 0.00455 3.07319 D21 0.97571 0.00028 0.00000 0.00425 0.00425 0.97996 D22 1.01739 -0.00006 0.00000 -0.00266 -0.00265 1.01474 D23 -1.07830 0.00001 0.00000 -0.00139 -0.00140 -1.07969 D24 3.11196 0.00000 0.00000 -0.00169 -0.00169 3.11027 D25 -3.12651 -0.00032 0.00000 -0.00658 -0.00658 -3.13309 D26 1.06099 -0.00025 0.00000 -0.00532 -0.00532 1.05567 D27 -1.03194 -0.00026 0.00000 -0.00562 -0.00562 -1.03756 D28 -2.85022 -0.00011 0.00000 -0.00243 -0.00243 -2.85265 D29 1.38232 -0.00026 0.00000 -0.00517 -0.00517 1.37714 D30 -0.78075 0.00030 0.00000 0.00289 0.00290 -0.77785 D31 1.03130 0.00017 0.00000 0.00598 0.00597 1.03727 D32 -1.04486 0.00001 0.00000 0.00259 0.00259 -1.04226 D33 3.11277 0.00018 0.00000 0.00739 0.00738 3.12015 D34 -3.10815 -0.00029 0.00000 -0.00297 -0.00297 -3.11112 D35 1.09888 -0.00045 0.00000 -0.00636 -0.00636 1.09253 D36 -1.02668 -0.00028 0.00000 -0.00156 -0.00157 -1.02824 D37 -1.07742 0.00031 0.00000 0.00625 0.00625 -1.07116 D38 3.12962 0.00015 0.00000 0.00285 0.00287 3.13249 D39 1.00405 0.00032 0.00000 0.00766 0.00766 1.01171 D40 -3.07146 -0.00015 0.00000 -0.00761 -0.00760 -3.07906 D41 -0.89510 -0.00012 0.00000 -0.00729 -0.00729 -0.90239 D42 1.11985 -0.00016 0.00000 -0.00758 -0.00758 1.11226 D43 -0.95640 -0.00027 0.00000 -0.00786 -0.00787 -0.96427 D44 1.21996 -0.00024 0.00000 -0.00754 -0.00755 1.21240 D45 -3.04828 -0.00028 0.00000 -0.00784 -0.00785 -3.05613 D46 1.04709 0.00029 0.00000 -0.00025 -0.00024 1.04685 D47 -3.05974 0.00032 0.00000 0.00007 0.00007 -3.05967 D48 -1.04479 0.00027 0.00000 -0.00023 -0.00023 -1.04501 D49 1.27154 -0.00031 0.00000 -0.02314 -0.02314 1.24840 D50 -0.87488 0.00019 0.00000 -0.01925 -0.01923 -0.89411 D51 -2.90054 -0.00063 0.00000 -0.02577 -0.02578 -2.92632 Item Value Threshold Converged? Maximum Force 0.020765 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.182457 0.001800 NO RMS Displacement 0.032792 0.001200 NO Predicted change in Energy=-1.386773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.629407 -0.670726 1.821465 2 6 0 2.588498 0.247214 1.235738 3 1 0 2.231072 1.054231 1.875531 4 1 0 3.596579 0.485644 0.898924 5 6 0 1.667642 0.063931 0.040435 6 6 0 0.255379 -0.272739 0.534055 7 1 0 -0.118949 0.572426 1.115873 8 1 0 0.336786 -1.122737 1.216327 9 6 0 -0.741248 -0.614083 -0.564220 10 1 0 -0.390905 -1.478814 -1.133550 11 1 0 -0.861959 0.212409 -1.266403 12 6 0 -2.109412 -0.966936 -0.026520 13 1 0 -2.793324 -1.268845 -0.817333 14 1 0 -2.064954 -1.733452 0.746436 15 6 0 1.679988 1.309281 -0.837618 16 1 0 1.278369 2.167465 -0.298088 17 1 0 1.077695 1.170756 -1.737620 18 1 0 2.700955 1.535972 -1.143049 19 8 0 2.209350 -1.045679 -0.684897 20 1 0 1.834664 -1.043642 -1.566365 21 8 0 -2.717252 0.162642 0.654037 22 8 0 -3.078026 1.078883 -0.203695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089662 0.000000 3 H 1.771177 1.090121 0.000000 4 H 1.767398 1.089275 1.772473 0.000000 5 C 2.153319 1.519973 2.160028 2.153054 0.000000 6 C 2.729803 2.491215 2.731989 3.445561 1.533458 7 H 3.097862 2.729542 2.516310 3.722868 2.146401 8 H 2.413839 2.635782 2.960077 3.648819 2.135902 9 C 4.129893 3.881866 4.191699 4.708177 2.574502 10 H 4.302024 4.179658 4.727119 4.887748 2.827706 11 H 4.743890 4.262344 4.488570 4.964057 2.851097 12 C 5.095017 5.013762 5.151962 5.960266 3.915776 13 H 6.060282 5.956302 6.155708 6.845044 4.734160 14 H 4.931744 5.081050 5.244222 6.082812 4.202534 15 C 3.448558 2.500437 2.780274 2.714273 1.523820 16 H 3.791192 2.785035 2.621365 3.104103 2.165868 17 H 4.297203 3.460681 3.794564 3.710191 2.175908 18 H 3.696347 2.707798 3.092683 2.464748 2.152969 19 O 2.568830 2.346096 3.311478 2.603429 1.432058 20 H 3.499725 3.175902 4.050291 3.394217 1.958678 21 O 5.535717 5.338212 5.174253 6.326829 4.428718 22 O 6.303745 5.905348 5.701781 6.791027 4.859124 6 7 8 9 10 6 C 0.000000 7 H 1.092216 0.000000 8 H 1.092986 1.758227 0.000000 9 C 1.521838 2.148900 2.142716 0.000000 10 H 2.157130 3.056378 2.485608 1.092994 0.000000 11 H 2.173813 2.521292 3.063258 1.091201 1.760618 12 C 2.527527 2.763447 2.748241 1.511787 2.107320 13 H 3.480383 3.778868 3.735600 2.168824 2.432220 14 H 2.750043 3.039817 2.522326 2.173248 2.530144 15 C 2.532545 2.755950 3.455082 3.104264 3.485635 16 H 2.773727 2.548712 3.742386 3.447707 4.096318 17 H 2.814318 3.151567 3.812460 2.805542 3.088998 18 H 3.473464 3.739386 4.269037 4.099578 4.318405 19 O 2.429256 3.358871 2.669660 2.984437 2.673990 20 H 2.738649 3.690891 3.161213 2.797165 2.308649 21 O 3.006741 2.670655 3.360881 2.447866 3.361805 22 O 3.671886 3.279313 4.304013 2.908031 3.824534 11 12 13 14 15 11 H 0.000000 12 C 2.117617 0.000000 13 H 2.475065 1.088241 0.000000 14 H 3.047145 1.089488 1.786548 0.000000 15 C 2.801514 4.494285 5.163106 5.078587 0.000000 16 H 3.056286 4.623341 5.353179 5.242708 1.090353 17 H 2.214212 4.201814 4.667266 4.947848 1.091764 18 H 3.802814 5.536318 6.177393 6.080557 1.089518 19 O 3.369551 4.369367 5.009400 4.559762 2.418550 20 H 2.989886 4.234706 4.693616 4.586056 2.468045 21 O 2.670707 1.452093 2.054232 2.007287 4.782838 22 O 2.605969 2.270458 2.443242 3.136605 4.805584 16 17 18 19 20 16 H 0.000000 17 H 1.762371 0.000000 18 H 1.771014 1.766881 0.000000 19 O 3.367586 2.702119 2.667677 0.000000 20 H 3.497026 2.346462 2.753918 0.957799 0.000000 21 O 4.570651 4.597602 5.871330 5.246351 5.206270 22 O 4.491336 4.430732 5.872643 5.718537 5.522363 21 22 21 O 0.000000 22 O 1.305894 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 2.620286 -0.621606 1.834446 2 6 0 2.576965 0.282121 1.227187 3 1 0 2.217638 1.103145 1.847805 4 1 0 3.584382 0.515041 0.884579 5 6 0 1.656347 0.068321 0.036780 6 6 0 0.245026 -0.260113 0.538572 7 1 0 -0.131310 0.597635 1.100334 8 1 0 0.328691 -1.093533 1.240733 9 6 0 -0.750949 -0.629824 -0.551078 10 1 0 -0.398548 -1.506898 -1.099887 11 1 0 -0.873864 0.179526 -1.272579 12 6 0 -2.118124 -0.973285 -0.004846 13 1 0 -2.801426 -1.295519 -0.788129 14 1 0 -2.071600 -1.721194 0.786009 15 6 0 1.665407 1.292586 -0.870480 16 1 0 1.261740 2.162281 -0.351295 17 1 0 1.063294 1.131310 -1.766805 18 1 0 2.685745 1.514544 -1.181438 19 8 0 2.200698 -1.056772 -0.662245 20 1 0 1.825842 -1.076518 -1.543421 21 8 0 -2.728665 0.170547 0.648960 22 8 0 -3.091895 1.065343 -0.230110 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0753474 0.7448999 0.7198628 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 488.7733387843 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 = 488.7586605497 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011931 -0.000354 0.000164 Ang= 1.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 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) = -462.045733598 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000083559 0.000051310 0.000132353 2 6 0.000361167 0.000462382 0.000280444 3 1 0.000160781 -0.000046742 0.000079210 4 1 0.000174096 0.000023940 0.000272584 5 6 0.001423387 -0.002041104 -0.000260197 6 6 -0.000341840 0.000377526 0.000094557 7 1 -0.000049169 -0.000202383 0.000183235 8 1 -0.000122329 0.000035800 0.000110208 9 6 -0.000328529 -0.000740045 -0.000080216 10 1 0.000015998 0.000096569 -0.000020113 11 1 -0.000158457 -0.000325353 0.000107287 12 6 -0.001079256 0.001050373 0.002247897 13 1 -0.000342461 -0.000354781 0.000122844 14 1 0.000415044 -0.000711135 -0.000435284 15 6 0.000172767 0.000871372 -0.000234440 16 1 0.000001824 0.000084893 -0.000213823 17 1 0.000390589 0.000315679 -0.000046103 18 1 -0.000060922 0.000182683 -0.000121790 19 8 -0.000896603 0.001251796 -0.000227183 20 1 0.000592522 -0.000667300 -0.000037119 21 8 -0.000853502 0.001670536 -0.005649546 22 8 0.000441333 -0.001386015 0.003695197 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649546 RMS 0.001045297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004524626 RMS 0.000742725 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=-1.39D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2920D-01 Trust test= 9.33D-01 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00290 0.00311 0.00351 0.00458 Eigenvalues --- 0.00819 0.01097 0.03292 0.03559 0.04332 Eigenvalues --- 0.04765 0.04835 0.04959 0.05388 0.05461 Eigenvalues --- 0.05587 0.05607 0.05681 0.05748 0.06692 Eigenvalues --- 0.08379 0.08624 0.11697 0.12206 0.12422 Eigenvalues --- 0.13798 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.16220 0.16357 Eigenvalues --- 0.21935 0.22059 0.22328 0.24710 0.28119 Eigenvalues --- 0.28937 0.29190 0.29813 0.32127 0.33905 Eigenvalues --- 0.33971 0.34059 0.34097 0.34127 0.34228 Eigenvalues --- 0.34265 0.34313 0.34320 0.34348 0.34430 Eigenvalues --- 0.35364 0.36679 0.38771 0.53313 0.56706 RFO step: Lambda=-2.18819720D-04 EMin= 2.31260527D-03 Quartic linear search produced a step of -0.06582. Iteration 1 RMS(Cart)= 0.01385714 RMS(Int)= 0.00009670 Iteration 2 RMS(Cart)= 0.00011332 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00003 0.00059 -0.00124 -0.00065 2.05851 R2 2.06003 -0.00004 0.00059 -0.00144 -0.00085 2.05918 R3 2.05843 0.00008 0.00059 -0.00110 -0.00051 2.05792 R4 2.87233 0.00113 0.00142 0.00039 0.00182 2.87415 R5 2.89782 0.00244 0.00183 0.00404 0.00588 2.90369 R6 2.87960 0.00155 0.00151 0.00158 0.00309 2.88269 R7 2.70620 -0.00043 0.00161 -0.00466 -0.00305 2.70314 R8 2.06399 -0.00004 0.00057 -0.00139 -0.00083 2.06316 R9 2.06544 0.00003 0.00058 -0.00122 -0.00064 2.06480 R10 2.87586 0.00141 0.00157 0.00098 0.00254 2.87840 R11 2.06546 -0.00006 0.00064 -0.00161 -0.00097 2.06449 R12 2.06207 -0.00030 0.00058 -0.00211 -0.00154 2.06054 R13 2.85686 0.00121 0.00143 0.00054 0.00197 2.85883 R14 2.05648 0.00022 0.00060 -0.00074 -0.00014 2.05634 R15 2.05883 0.00021 0.00059 -0.00077 -0.00018 2.05866 R16 2.74406 -0.00052 0.00171 -0.00521 -0.00349 2.74057 R17 2.06047 -0.00004 0.00060 -0.00147 -0.00086 2.05961 R18 2.06313 -0.00022 0.00056 -0.00187 -0.00130 2.06183 R19 2.05889 0.00001 0.00059 -0.00130 -0.00070 2.05819 R20 1.80998 -0.00020 0.00103 -0.00265 -0.00162 1.80836 R21 2.46778 -0.00352 0.00223 -0.01038 -0.00815 2.45963 A1 1.89702 -0.00017 -0.00017 -0.00095 -0.00112 1.89590 A2 1.89216 -0.00024 -0.00030 -0.00055 -0.00085 1.89131 A3 1.92184 0.00012 0.00016 0.00022 0.00038 1.92222 A4 1.89956 -0.00026 -0.00017 -0.00095 -0.00112 1.89843 A5 1.93068 0.00015 0.00030 0.00010 0.00040 1.93108 A6 1.92188 0.00039 0.00016 0.00207 0.00223 1.92410 A7 1.90846 -0.00021 0.00008 -0.00252 -0.00244 1.90603 A8 1.92803 -0.00045 -0.00004 -0.00467 -0.00471 1.92331 A9 1.83648 0.00018 -0.00049 0.00106 0.00057 1.83705 A10 1.95236 0.00052 0.00046 0.00247 0.00291 1.95527 A11 1.91910 0.00002 -0.00001 0.00277 0.00275 1.92185 A12 1.91593 -0.00008 -0.00005 0.00081 0.00075 1.91668 A13 1.89360 -0.00053 0.00000 0.00011 0.00010 1.89370 A14 1.87872 -0.00059 -0.00029 -0.00218 -0.00246 1.87626 A15 2.00431 0.00206 0.00095 0.00790 0.00884 2.01315 A16 1.87002 0.00019 -0.00029 -0.00303 -0.00333 1.86669 A17 1.91087 -0.00056 -0.00012 -0.00030 -0.00044 1.91043 A18 1.90163 -0.00068 -0.00033 -0.00323 -0.00356 1.89807 A19 1.92139 -0.00022 -0.00010 -0.00047 -0.00057 1.92082 A20 1.94653 -0.00006 0.00017 0.00011 0.00028 1.94681 A21 1.96963 0.00075 0.00061 0.00221 0.00282 1.97244 A22 1.87497 0.00007 -0.00021 -0.00068 -0.00089 1.87408 A23 1.86575 -0.00019 -0.00033 0.00024 -0.00009 1.86565 A24 1.88130 -0.00038 -0.00020 -0.00156 -0.00175 1.87955 A25 1.95524 0.00023 0.00018 0.00043 0.00060 1.95583 A26 1.96018 -0.00074 0.00010 -0.00524 -0.00515 1.95503 A27 1.94331 0.00069 0.00038 0.00345 0.00384 1.94715 A28 1.92412 -0.00013 -0.00018 -0.00399 -0.00418 1.91994 A29 1.86849 -0.00044 -0.00030 -0.00040 -0.00071 1.86779 A30 1.80479 0.00041 -0.00023 0.00637 0.00615 1.81094 A31 1.93385 0.00020 0.00031 0.00071 0.00101 1.93486 A32 1.94641 0.00048 0.00030 0.00219 0.00249 1.94890 A33 1.91683 0.00016 0.00016 0.00019 0.00034 1.91717 A34 1.88029 -0.00028 -0.00026 -0.00033 -0.00059 1.87969 A35 1.89665 -0.00021 -0.00029 -0.00077 -0.00105 1.89559 A36 1.88837 -0.00038 -0.00025 -0.00212 -0.00238 1.88599 A37 1.89284 0.00157 0.00083 0.00724 0.00807 1.90091 A38 1.93221 0.00452 0.00090 0.01484 0.01574 1.94795 D1 1.05457 -0.00010 -0.00027 -0.00131 -0.00159 1.05298 D2 -3.07269 0.00011 0.00034 -0.00305 -0.00271 -3.07540 D3 -1.00600 -0.00011 -0.00002 -0.00388 -0.00390 -1.00991 D4 -1.04264 -0.00005 -0.00035 -0.00033 -0.00069 -1.04333 D5 1.11328 0.00016 0.00025 -0.00207 -0.00181 1.11147 D6 -3.10321 -0.00007 -0.00011 -0.00290 -0.00301 -3.10622 D7 3.14015 -0.00007 -0.00043 -0.00056 -0.00099 3.13915 D8 -0.98711 0.00013 0.00017 -0.00229 -0.00212 -0.98923 D9 1.07958 -0.00009 -0.00019 -0.00312 -0.00331 1.07627 D10 1.09523 -0.00035 0.00087 -0.00196 -0.00110 1.09413 D11 -0.92290 0.00000 0.00136 0.00268 0.00403 -0.91886 D12 -3.04386 -0.00004 0.00138 0.00324 0.00462 -3.03924 D13 -1.04625 0.00002 0.00056 0.00408 0.00464 -1.04161 D14 -3.06438 0.00038 0.00105 0.00872 0.00978 -3.05460 D15 1.09784 0.00033 0.00107 0.00929 0.01036 1.10821 D16 3.10339 -0.00025 0.00032 -0.00057 -0.00026 3.10313 D17 1.08526 0.00011 0.00081 0.00407 0.00487 1.09013 D18 -1.03570 0.00006 0.00083 0.00463 0.00546 -1.03024 D19 -1.11557 0.00003 -0.00022 -0.01613 -0.01634 -1.13191 D20 3.07319 -0.00007 -0.00030 -0.01764 -0.01794 3.05525 D21 0.97996 0.00000 -0.00028 -0.01651 -0.01678 0.96318 D22 1.01474 -0.00020 0.00017 -0.02095 -0.02078 0.99396 D23 -1.07969 -0.00030 0.00009 -0.02247 -0.02238 -1.10207 D24 3.11027 -0.00023 0.00011 -0.02133 -0.02123 3.08904 D25 -3.13309 0.00013 0.00043 -0.01519 -0.01475 3.13535 D26 1.05567 0.00002 0.00035 -0.01670 -0.01635 1.03932 D27 -1.03756 0.00009 0.00037 -0.01557 -0.01520 -1.05276 D28 -2.85265 0.00015 0.00016 0.00437 0.00453 -2.84813 D29 1.37714 0.00029 0.00034 0.00536 0.00570 1.38285 D30 -0.77785 -0.00032 -0.00019 -0.00014 -0.00033 -0.77818 D31 1.03727 -0.00016 -0.00039 -0.00827 -0.00867 1.02860 D32 -1.04226 -0.00007 -0.00017 -0.00720 -0.00737 -1.04963 D33 3.12015 -0.00007 -0.00049 -0.00684 -0.00733 3.11282 D34 -3.11112 0.00018 0.00020 -0.00273 -0.00254 -3.11366 D35 1.09253 0.00028 0.00042 -0.00166 -0.00124 1.09129 D36 -1.02824 0.00028 0.00010 -0.00130 -0.00120 -1.02944 D37 -1.07116 -0.00028 -0.00041 -0.00839 -0.00880 -1.07996 D38 3.13249 -0.00019 -0.00019 -0.00731 -0.00750 3.12499 D39 1.01171 -0.00019 -0.00050 -0.00696 -0.00746 1.00426 D40 -3.07906 0.00023 0.00050 -0.00164 -0.00114 -3.08020 D41 -0.90239 -0.00034 0.00048 -0.01068 -0.01020 -0.91259 D42 1.11226 0.00015 0.00050 -0.00380 -0.00330 1.10896 D43 -0.96427 0.00028 0.00052 -0.00071 -0.00019 -0.96446 D44 1.21240 -0.00029 0.00050 -0.00976 -0.00925 1.20315 D45 -3.05613 0.00020 0.00052 -0.00287 -0.00236 -3.05849 D46 1.04685 0.00008 0.00002 -0.00213 -0.00212 1.04473 D47 -3.05967 -0.00048 0.00000 -0.01118 -0.01117 -3.07084 D48 -1.04501 0.00001 0.00001 -0.00429 -0.00428 -1.04929 D49 1.24840 0.00015 0.00152 -0.01413 -0.01261 1.23578 D50 -0.89411 -0.00027 0.00127 -0.01652 -0.01525 -0.90937 D51 -2.92632 -0.00013 0.00170 -0.01479 -0.01308 -2.93940 Item Value Threshold Converged? Maximum Force 0.004525 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.069258 0.001800 NO RMS Displacement 0.013865 0.001200 NO Predicted change in Energy=-1.164557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.619382 -0.669195 1.824273 2 6 0 2.585760 0.246835 1.235739 3 1 0 2.228367 1.056237 1.871757 4 1 0 3.597167 0.480388 0.906439 5 6 0 1.670321 0.064339 0.034945 6 6 0 0.252557 -0.267243 0.525901 7 1 0 -0.120339 0.579644 1.105306 8 1 0 0.332185 -1.113041 1.213040 9 6 0 -0.750594 -0.616136 -0.565909 10 1 0 -0.400223 -1.480937 -1.134126 11 1 0 -0.878048 0.206411 -1.270267 12 6 0 -2.116829 -0.971583 -0.022120 13 1 0 -2.803218 -1.277093 -0.809292 14 1 0 -2.062875 -1.742856 0.745347 15 6 0 1.695094 1.313109 -0.840825 16 1 0 1.278967 2.168512 -0.308849 17 1 0 1.114345 1.176043 -1.754272 18 1 0 2.720655 1.545547 -1.124438 19 8 0 2.212955 -1.045037 -0.686856 20 1 0 1.850103 -1.046357 -1.572336 21 8 0 -2.727633 0.152531 0.660888 22 8 0 -3.087745 1.083082 -0.174879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089318 0.000000 3 H 1.769820 1.089670 0.000000 4 H 1.766359 1.089003 1.771173 0.000000 5 C 2.154178 1.520933 2.160822 2.155303 0.000000 6 C 2.729321 2.492385 2.732535 3.448213 1.536567 7 H 3.095575 2.729606 2.516148 3.724144 2.148878 8 H 2.408708 2.632181 2.955534 3.645974 2.136525 9 C 4.131891 3.888690 4.196814 4.719448 2.585517 10 H 4.304540 4.185397 4.730969 4.897941 2.835800 11 H 4.751303 4.275473 4.499370 4.984040 2.866697 12 C 5.092377 5.018077 5.155536 5.968265 3.926691 13 H 6.058861 5.962012 6.160300 6.855464 4.746022 14 H 4.923450 5.080272 5.245805 6.083160 4.208013 15 C 3.447692 2.498468 2.776411 2.713712 1.525455 16 H 3.794667 2.790395 2.625558 3.114600 2.167693 17 H 4.298374 3.459574 3.795191 3.705093 2.178598 18 H 3.689205 2.697273 3.075541 2.455055 2.154378 19 O 2.571422 2.346122 3.310905 2.604141 1.430442 20 H 3.502998 3.177864 4.052870 3.395218 1.961968 21 O 5.533468 5.345231 5.181199 6.338050 4.443150 22 O 6.295902 5.905744 5.696532 6.798568 4.870427 6 7 8 9 10 6 C 0.000000 7 H 1.091779 0.000000 8 H 1.092645 1.755439 0.000000 9 C 1.523183 2.149435 2.141024 0.000000 10 H 2.157514 3.056042 2.486153 1.092480 0.000000 11 H 2.174589 2.521265 3.061442 1.090389 1.758976 12 C 2.531880 2.768280 2.746507 1.512828 2.107781 13 H 3.484293 3.782988 3.734634 2.170107 2.433404 14 H 2.754417 3.049102 2.520261 2.170478 2.522981 15 C 2.538969 2.760650 3.458624 3.127131 3.504722 16 H 2.771863 2.546054 3.739135 3.455352 4.101127 17 H 2.832832 3.171328 3.828396 2.846420 3.120583 18 H 3.478697 3.738445 4.270442 4.127274 4.347364 19 O 2.432879 3.360907 2.674234 2.996866 2.686775 20 H 2.749867 3.700850 3.172828 2.821632 2.333421 21 O 3.012634 2.679164 3.356937 2.450421 3.362608 22 O 3.670435 3.270753 4.294787 2.915908 3.836291 11 12 13 14 15 11 H 0.000000 12 C 2.116629 0.000000 13 H 2.473774 1.088166 0.000000 14 H 3.044036 1.089394 1.783801 0.000000 15 C 2.833772 4.518944 5.190852 5.096782 0.000000 16 H 3.070323 4.633988 5.365340 5.251479 1.089896 17 H 2.268056 4.248898 4.717856 4.986260 1.091074 18 H 3.842553 5.563479 6.211262 6.098512 1.089146 19 O 3.385379 4.381131 5.023030 4.562991 2.419243 20 H 3.017198 4.259732 4.721109 4.600887 2.475119 21 O 2.674551 1.450246 2.052064 2.010355 4.812753 22 O 2.617477 2.277643 2.460459 3.143739 4.834454 16 17 18 19 20 16 H 0.000000 17 H 1.761063 0.000000 18 H 1.769671 1.764498 0.000000 19 O 3.367806 2.698057 2.675884 0.000000 20 H 3.501139 2.348084 2.770638 0.956942 0.000000 21 O 4.588836 4.652028 5.900146 5.259277 5.232618 22 O 4.501587 4.490065 5.903647 5.734844 5.556054 21 22 21 O 0.000000 22 O 1.301580 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 2.602959 -0.596704 1.855533 2 6 0 2.571096 0.296040 1.232150 3 1 0 2.210379 1.128905 1.835142 4 1 0 3.583698 0.517753 0.898370 5 6 0 1.660879 0.066737 0.035420 6 6 0 0.241318 -0.247118 0.532794 7 1 0 -0.134691 0.621018 1.077713 8 1 0 0.318715 -1.065855 1.252207 9 6 0 -0.756938 -0.638597 -0.549017 10 1 0 -0.403486 -1.524227 -1.082162 11 1 0 -0.882070 0.156199 -1.284943 12 6 0 -2.125175 -0.974224 0.002284 13 1 0 -2.807992 -1.310364 -0.775455 14 1 0 -2.073849 -1.715434 0.798997 15 6 0 1.688358 1.281012 -0.887507 16 1 0 1.269312 2.155797 -0.390490 17 1 0 1.111579 1.108449 -1.797446 18 1 0 2.714923 1.503377 -1.175532 19 8 0 2.207434 -1.068995 -0.641007 20 1 0 1.848324 -1.104631 -1.527296 21 8 0 -2.739747 0.174682 0.639094 22 8 0 -3.097066 1.072140 -0.233261 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0683449 0.7412560 0.7158678 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 488.1712771474 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 = 488.1566151620 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006084 0.001166 0.000622 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045834648 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000076188 -0.000200854 0.000240405 2 6 0.000006103 0.000033621 0.000277159 3 1 -0.000044238 0.000193785 0.000183590 4 1 0.000217935 0.000025034 -0.000055479 5 6 0.000397574 -0.000793730 -0.000446172 6 6 -0.000122325 0.000024396 0.000003054 7 1 -0.000019732 0.000190503 0.000154877 8 1 0.000061899 -0.000247755 0.000278198 9 6 0.000321946 0.000117806 -0.000297924 10 1 0.000100635 -0.000197007 -0.000165507 11 1 0.000217886 0.000369750 -0.000375358 12 6 -0.000274309 0.000777187 0.000388616 13 1 -0.000188730 -0.000297216 -0.000389757 14 1 -0.000152399 -0.000035430 0.000233644 15 6 -0.000213282 0.000206267 0.000070775 16 1 -0.000092827 0.000226592 0.000065086 17 1 -0.000347888 -0.000093903 -0.000315959 18 1 0.000231705 0.000075998 -0.000151210 19 8 -0.000157136 0.000300718 0.000653877 20 1 -0.000165712 -0.000095659 -0.000562763 21 8 -0.000129731 -0.000118403 0.000063534 22 8 0.000276438 -0.000461698 0.000147316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793730 RMS 0.000275699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856308 RMS 0.000232824 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= -1.01D-04 DEPred=-1.16D-04 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 5.5364D-01 2.2146D-01 Trust test= 8.68D-01 RLast= 7.38D-02 DXMaxT set to 3.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00301 0.00315 0.00350 0.00456 Eigenvalues --- 0.00795 0.01097 0.03265 0.03545 0.04319 Eigenvalues --- 0.04768 0.04819 0.04932 0.05303 0.05444 Eigenvalues --- 0.05581 0.05599 0.05668 0.05895 0.06752 Eigenvalues --- 0.08414 0.08721 0.11717 0.12244 0.12487 Eigenvalues --- 0.14007 0.15744 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16029 0.16152 0.16599 Eigenvalues --- 0.21873 0.21958 0.22684 0.26480 0.28653 Eigenvalues --- 0.28910 0.29477 0.30225 0.30795 0.33903 Eigenvalues --- 0.33965 0.34060 0.34117 0.34217 0.34228 Eigenvalues --- 0.34265 0.34317 0.34322 0.34348 0.34448 Eigenvalues --- 0.35533 0.37123 0.39069 0.53113 0.54896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.16892643D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89408 0.10592 Iteration 1 RMS(Cart)= 0.01124302 RMS(Int)= 0.00004751 Iteration 2 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05851 0.00030 0.00007 0.00062 0.00069 2.05920 R2 2.05918 0.00027 0.00009 0.00047 0.00057 2.05974 R3 2.05792 0.00022 0.00005 0.00045 0.00051 2.05842 R4 2.87415 0.00067 -0.00019 0.00247 0.00228 2.87643 R5 2.90369 -0.00010 -0.00062 0.00113 0.00051 2.90420 R6 2.88269 0.00052 -0.00033 0.00236 0.00203 2.88473 R7 2.70314 -0.00033 0.00032 -0.00150 -0.00117 2.70197 R8 2.06316 0.00024 0.00009 0.00041 0.00050 2.06366 R9 2.06480 0.00037 0.00007 0.00081 0.00088 2.06568 R10 2.87840 0.00014 -0.00027 0.00105 0.00078 2.87918 R11 2.06449 0.00027 0.00010 0.00048 0.00058 2.06507 R12 2.06054 0.00050 0.00016 0.00091 0.00107 2.06161 R13 2.85883 0.00061 -0.00021 0.00229 0.00208 2.86091 R14 2.05634 0.00048 0.00002 0.00121 0.00123 2.05756 R15 2.05866 0.00018 0.00002 0.00042 0.00044 2.05910 R16 2.74057 -0.00041 0.00037 -0.00186 -0.00149 2.73907 R17 2.05961 0.00025 0.00009 0.00042 0.00051 2.06012 R18 2.06183 0.00046 0.00014 0.00087 0.00101 2.06284 R19 2.05819 0.00027 0.00007 0.00053 0.00061 2.05880 R20 1.80836 0.00058 0.00017 0.00055 0.00073 1.80908 R21 2.45963 -0.00050 0.00086 -0.00274 -0.00187 2.45776 A1 1.89590 -0.00009 0.00012 -0.00063 -0.00051 1.89538 A2 1.89131 -0.00007 0.00009 -0.00063 -0.00054 1.89077 A3 1.92222 0.00015 -0.00004 0.00099 0.00095 1.92317 A4 1.89843 -0.00003 0.00012 -0.00052 -0.00040 1.89803 A5 1.93108 0.00005 -0.00004 0.00038 0.00034 1.93141 A6 1.92410 -0.00002 -0.00024 0.00037 0.00013 1.92423 A7 1.90603 0.00013 0.00026 0.00017 0.00043 1.90646 A8 1.92331 0.00024 0.00050 0.00084 0.00134 1.92465 A9 1.83705 -0.00004 -0.00006 0.00163 0.00157 1.83862 A10 1.95527 -0.00041 -0.00031 -0.00273 -0.00303 1.95224 A11 1.92185 0.00001 -0.00029 -0.00024 -0.00053 1.92132 A12 1.91668 0.00010 -0.00008 0.00061 0.00053 1.91720 A13 1.89370 0.00021 -0.00001 -0.00032 -0.00033 1.89336 A14 1.87626 0.00024 0.00026 0.00080 0.00106 1.87732 A15 2.01315 -0.00086 -0.00094 -0.00155 -0.00249 2.01067 A16 1.86669 -0.00014 0.00035 -0.00043 -0.00007 1.86662 A17 1.91043 0.00025 0.00005 0.00008 0.00013 1.91055 A18 1.89807 0.00034 0.00038 0.00149 0.00187 1.89994 A19 1.92082 0.00004 0.00006 -0.00044 -0.00038 1.92044 A20 1.94681 -0.00013 -0.00003 -0.00087 -0.00090 1.94592 A21 1.97244 -0.00007 -0.00030 0.00061 0.00031 1.97275 A22 1.87408 -0.00005 0.00009 -0.00096 -0.00086 1.87322 A23 1.86565 0.00000 0.00001 -0.00008 -0.00007 1.86559 A24 1.87955 0.00022 0.00019 0.00172 0.00190 1.88146 A25 1.95583 -0.00022 -0.00006 -0.00067 -0.00074 1.95510 A26 1.95503 0.00016 0.00055 -0.00055 0.00000 1.95502 A27 1.94715 0.00029 -0.00041 0.00229 0.00189 1.94903 A28 1.91994 -0.00002 0.00044 -0.00170 -0.00126 1.91868 A29 1.86779 0.00009 0.00007 0.00138 0.00145 1.86924 A30 1.81094 -0.00031 -0.00065 -0.00066 -0.00131 1.80963 A31 1.93486 0.00009 -0.00011 0.00075 0.00064 1.93550 A32 1.94890 -0.00016 -0.00026 -0.00050 -0.00076 1.94814 A33 1.91717 0.00011 -0.00004 0.00096 0.00092 1.91810 A34 1.87969 -0.00002 0.00006 -0.00072 -0.00066 1.87904 A35 1.89559 -0.00005 0.00011 -0.00008 0.00003 1.89563 A36 1.88599 0.00002 0.00025 -0.00047 -0.00022 1.88577 A37 1.90091 0.00020 -0.00085 0.00311 0.00225 1.90316 A38 1.94795 -0.00058 -0.00167 0.00182 0.00015 1.94811 D1 1.05298 0.00011 0.00017 -0.00146 -0.00129 1.05169 D2 -3.07540 -0.00016 0.00029 -0.00421 -0.00393 -3.07933 D3 -1.00991 0.00005 0.00041 -0.00215 -0.00174 -1.01164 D4 -1.04333 0.00009 0.00007 -0.00156 -0.00148 -1.04481 D5 1.11147 -0.00018 0.00019 -0.00431 -0.00412 1.10735 D6 -3.10622 0.00003 0.00032 -0.00224 -0.00193 -3.10815 D7 3.13915 0.00011 0.00011 -0.00139 -0.00128 3.13787 D8 -0.98923 -0.00017 0.00022 -0.00414 -0.00392 -0.99314 D9 1.07627 0.00005 0.00035 -0.00207 -0.00172 1.07454 D10 1.09413 0.00005 0.00012 -0.01535 -0.01524 1.07890 D11 -0.91886 -0.00002 -0.00043 -0.01510 -0.01553 -0.93439 D12 -3.03924 -0.00007 -0.00049 -0.01660 -0.01709 -3.05633 D13 -1.04161 -0.00007 -0.00049 -0.01471 -0.01520 -1.05681 D14 -3.05460 -0.00013 -0.00104 -0.01446 -0.01550 -3.07010 D15 1.10821 -0.00019 -0.00110 -0.01595 -0.01705 1.09116 D16 3.10313 0.00008 0.00003 -0.01343 -0.01340 3.08973 D17 1.09013 0.00001 -0.00052 -0.01318 -0.01370 1.07644 D18 -1.03024 -0.00004 -0.00058 -0.01467 -0.01525 -1.04550 D19 -1.13191 0.00002 0.00173 0.00602 0.00775 -1.12416 D20 3.05525 0.00009 0.00190 0.00675 0.00865 3.06390 D21 0.96318 0.00009 0.00178 0.00702 0.00880 0.97197 D22 0.99396 0.00007 0.00220 0.00495 0.00716 1.00111 D23 -1.10207 0.00014 0.00237 0.00569 0.00806 -1.09401 D24 3.08904 0.00014 0.00225 0.00596 0.00821 3.09725 D25 3.13535 -0.00013 0.00156 0.00321 0.00477 3.14011 D26 1.03932 -0.00006 0.00173 0.00394 0.00567 1.04499 D27 -1.05276 -0.00006 0.00161 0.00421 0.00582 -1.04694 D28 -2.84813 -0.00006 -0.00048 0.00021 -0.00027 -2.84840 D29 1.38285 -0.00019 -0.00060 -0.00078 -0.00138 1.38147 D30 -0.77818 0.00025 0.00003 0.00241 0.00245 -0.77573 D31 1.02860 0.00002 0.00092 0.00158 0.00250 1.03110 D32 -1.04963 0.00014 0.00078 0.00362 0.00440 -1.04523 D33 3.11282 0.00000 0.00078 0.00158 0.00236 3.11518 D34 -3.11366 -0.00012 0.00027 0.00010 0.00037 -3.11329 D35 1.09129 0.00000 0.00013 0.00214 0.00227 1.09356 D36 -1.02944 -0.00015 0.00013 0.00010 0.00022 -1.02922 D37 -1.07996 0.00003 0.00093 0.00048 0.00141 -1.07855 D38 3.12499 0.00015 0.00079 0.00251 0.00331 3.12829 D39 1.00426 0.00001 0.00079 0.00047 0.00126 1.00552 D40 -3.08020 0.00006 0.00012 0.00048 0.00060 -3.07960 D41 -0.91259 -0.00001 0.00108 -0.00270 -0.00162 -0.91421 D42 1.10896 -0.00011 0.00035 -0.00241 -0.00206 1.10690 D43 -0.96446 0.00006 0.00002 0.00025 0.00027 -0.96419 D44 1.20315 -0.00001 0.00098 -0.00293 -0.00195 1.20120 D45 -3.05849 -0.00011 0.00025 -0.00264 -0.00239 -3.06088 D46 1.04473 0.00011 0.00022 -0.00006 0.00017 1.04490 D47 -3.07084 0.00004 0.00118 -0.00324 -0.00206 -3.07290 D48 -1.04929 -0.00006 0.00045 -0.00295 -0.00250 -1.05179 D49 1.23578 -0.00011 0.00134 -0.00792 -0.00658 1.22920 D50 -0.90937 -0.00008 0.00162 -0.00943 -0.00781 -0.91718 D51 -2.93940 0.00004 0.00139 -0.00779 -0.00640 -2.94580 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.035227 0.001800 NO RMS Displacement 0.011249 0.001200 NO Predicted change in Energy=-1.575606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.622573 -0.657881 1.834267 2 6 0 2.585931 0.254136 1.239045 3 1 0 2.225293 1.066624 1.869789 4 1 0 3.597242 0.489107 0.909577 5 6 0 1.671897 0.060798 0.037349 6 6 0 0.254613 -0.274402 0.528082 7 1 0 -0.116611 0.568023 1.115508 8 1 0 0.333931 -1.126650 1.207988 9 6 0 -0.748899 -0.610540 -0.567962 10 1 0 -0.399971 -1.471228 -1.143851 11 1 0 -0.871602 0.219105 -1.265684 12 6 0 -2.117595 -0.967875 -0.028546 13 1 0 -2.803604 -1.264800 -0.820218 14 1 0 -2.066547 -1.747825 0.730638 15 6 0 1.687945 1.306213 -0.845250 16 1 0 1.272724 2.163692 -0.315356 17 1 0 1.100818 1.162586 -1.754241 18 1 0 2.710989 1.540282 -1.137712 19 8 0 2.218679 -1.049116 -0.679248 20 1 0 1.856706 -1.057651 -1.565462 21 8 0 -2.726942 0.148301 0.666988 22 8 0 -3.077215 1.092304 -0.156238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089682 0.000000 3 H 1.770032 1.089969 0.000000 4 H 1.766526 1.089271 1.771377 0.000000 5 C 2.156200 1.522140 2.162353 2.156660 0.000000 6 C 2.731375 2.493965 2.735344 3.449877 1.536838 7 H 3.085869 2.723512 2.510390 3.720395 2.149062 8 H 2.418647 2.641787 2.970805 3.653617 2.137892 9 C 4.140021 3.890248 4.195394 4.720306 2.584057 10 H 4.320474 4.191740 4.734420 4.902774 2.834603 11 H 4.752690 4.269593 4.487787 4.977471 2.862227 12 C 5.102486 5.022276 5.157862 5.971786 3.927183 13 H 6.071082 5.966139 6.161288 6.858513 4.745813 14 H 4.939010 5.090371 5.257250 6.092158 4.210432 15 C 3.451233 2.501506 2.778054 2.718914 1.526531 16 H 3.795293 2.790534 2.624082 3.115778 2.169310 17 H 4.302003 3.462745 3.795687 3.712361 2.179418 18 H 3.697620 2.705326 3.083068 2.466131 2.156236 19 O 2.575646 2.348018 3.312701 2.605941 1.429821 20 H 3.507781 3.180852 4.055780 3.398197 1.963182 21 O 5.534418 5.344630 5.178289 6.338004 4.444535 22 O 6.285924 5.892415 5.676445 6.785881 4.863697 6 7 8 9 10 6 C 0.000000 7 H 1.092042 0.000000 8 H 1.093110 1.755977 0.000000 9 C 1.523594 2.150086 2.143103 0.000000 10 H 2.157831 3.056721 2.487669 1.092787 0.000000 11 H 2.174743 2.522267 3.063237 1.090955 1.759121 12 C 2.533399 2.769797 2.750310 1.513931 2.108910 13 H 3.485899 3.784997 3.738559 2.171060 2.434092 14 H 2.756772 3.051807 2.525077 2.171630 2.523429 15 C 2.537484 2.765126 3.459475 3.112723 3.487511 16 H 2.773489 2.554170 3.745432 3.441967 4.086191 17 H 2.826658 3.173499 3.821455 2.823594 3.092235 18 H 3.478754 3.744010 4.273785 4.113572 4.329816 19 O 2.432156 3.360040 2.668323 3.001875 2.692835 20 H 2.750111 3.704646 3.164749 2.825614 2.332679 21 O 3.014573 2.681635 3.359632 2.452264 3.364047 22 O 3.665687 3.264565 4.291944 2.913803 3.835976 11 12 13 14 15 11 H 0.000000 12 C 2.119418 0.000000 13 H 2.476499 1.088814 0.000000 14 H 3.046640 1.089628 1.783738 0.000000 15 C 2.812445 4.507840 5.175398 5.089871 0.000000 16 H 3.046748 4.624201 5.350317 5.248315 1.090168 17 H 2.240375 4.227892 4.691387 4.967627 1.091609 18 H 3.820581 5.553046 6.195161 6.093212 1.089468 19 O 3.391479 4.385577 5.028888 4.564991 2.420084 20 H 3.027150 4.262070 4.724065 4.597862 2.476900 21 O 2.680023 1.449456 2.052928 2.008848 4.808207 22 O 2.618793 2.276294 2.464077 3.142345 4.819465 16 17 18 19 20 16 H 0.000000 17 H 1.761293 0.000000 18 H 1.770173 1.765053 0.000000 19 O 3.368884 2.701268 2.675358 0.000000 20 H 3.504404 2.352968 2.768037 0.957326 0.000000 21 O 4.585208 4.641430 5.896240 5.263585 5.239083 22 O 4.482763 4.473758 5.887892 5.736350 5.563434 21 22 21 O 0.000000 22 O 1.300590 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 2.603835 -0.549143 1.874402 2 6 0 2.568316 0.328218 1.229124 3 1 0 2.202719 1.173704 1.811813 4 1 0 3.580805 0.546907 0.892150 5 6 0 1.660881 0.066055 0.035498 6 6 0 0.241809 -0.244701 0.537032 7 1 0 -0.134215 0.628238 1.074751 8 1 0 0.319440 -1.057566 1.263746 9 6 0 -0.755344 -0.643771 -0.543601 10 1 0 -0.401636 -1.534355 -1.068895 11 1 0 -0.876220 0.145430 -1.287061 12 6 0 -2.126032 -0.973800 0.008017 13 1 0 -2.807332 -1.316004 -0.769314 14 1 0 -2.077230 -1.710133 0.809716 15 6 0 1.678821 1.260417 -0.915016 16 1 0 1.259065 2.145076 -0.435798 17 1 0 1.096678 1.064977 -1.817525 18 1 0 2.702855 1.480295 -1.214931 19 8 0 2.213691 -1.080727 -0.615409 20 1 0 1.856295 -1.139476 -1.501575 21 8 0 -2.741311 0.177912 0.637231 22 8 0 -3.089352 1.073757 -0.239047 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0647012 0.7420865 0.7166469 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 488.1936732914 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 = 488.1790019984 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008309 0.000051 -0.000368 Ang= 0.95 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045847616 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000016233 -0.000070037 0.000024374 2 6 -0.000082889 -0.000062714 -0.000122435 3 1 -0.000039158 0.000046070 -0.000010337 4 1 0.000054848 -0.000007969 -0.000070162 5 6 0.000037804 -0.000131300 -0.000209174 6 6 -0.000124436 0.000097334 0.000071184 7 1 -0.000031872 0.000073096 0.000015658 8 1 0.000073074 -0.000023292 0.000025596 9 6 0.000006864 0.000071830 -0.000056140 10 1 -0.000043422 -0.000111671 -0.000066162 11 1 -0.000035633 -0.000016770 0.000043908 12 6 0.000088877 0.000133775 0.000006092 13 1 -0.000013273 -0.000042851 -0.000110331 14 1 -0.000030156 0.000009729 0.000070013 15 6 0.000042041 0.000047591 0.000055222 16 1 -0.000037446 0.000035805 0.000043457 17 1 0.000026574 -0.000046534 -0.000024535 18 1 0.000089212 0.000009300 0.000018115 19 8 0.000042422 0.000080463 0.000314002 20 1 -0.000091960 0.000081081 -0.000107636 21 8 0.000141483 -0.000499447 0.000533863 22 8 -0.000056720 0.000326514 -0.000444569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533863 RMS 0.000137308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534791 RMS 0.000086906 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-05 DEPred=-1.58D-05 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 5.5364D-01 1.6389D-01 Trust test= 8.23D-01 RLast= 5.46D-02 DXMaxT set to 3.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00261 0.00303 0.00345 0.00368 0.00456 Eigenvalues --- 0.00746 0.01096 0.03345 0.03532 0.04322 Eigenvalues --- 0.04775 0.04843 0.04892 0.05333 0.05448 Eigenvalues --- 0.05570 0.05596 0.05663 0.06237 0.06702 Eigenvalues --- 0.08520 0.08674 0.11724 0.12147 0.12466 Eigenvalues --- 0.13854 0.15904 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16138 0.16320 0.16853 Eigenvalues --- 0.21758 0.22052 0.23295 0.26493 0.28322 Eigenvalues --- 0.28676 0.29650 0.29767 0.30603 0.33810 Eigenvalues --- 0.33931 0.34016 0.34110 0.34153 0.34231 Eigenvalues --- 0.34266 0.34314 0.34323 0.34348 0.34419 Eigenvalues --- 0.34671 0.36973 0.38882 0.53960 0.56352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.74136569D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75451 0.21982 0.02567 Iteration 1 RMS(Cart)= 0.00602233 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00002559 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00007 -0.00015 0.00043 0.00028 2.05948 R2 2.05974 0.00004 -0.00012 0.00031 0.00019 2.05994 R3 2.05842 0.00007 -0.00011 0.00035 0.00024 2.05866 R4 2.87643 -0.00020 -0.00061 0.00044 -0.00017 2.87626 R5 2.90420 0.00005 -0.00028 0.00039 0.00011 2.90432 R6 2.88473 -0.00002 -0.00058 0.00082 0.00024 2.88497 R7 2.70197 -0.00025 0.00037 -0.00099 -0.00063 2.70134 R8 2.06366 0.00008 -0.00010 0.00036 0.00026 2.06392 R9 2.06568 0.00004 -0.00020 0.00044 0.00024 2.06591 R10 2.87918 0.00001 -0.00026 0.00037 0.00011 2.87929 R11 2.06507 0.00011 -0.00012 0.00046 0.00034 2.06541 R12 2.06161 -0.00004 -0.00022 0.00034 0.00012 2.06172 R13 2.86091 -0.00008 -0.00056 0.00066 0.00010 2.86102 R14 2.05756 0.00010 -0.00030 0.00071 0.00042 2.05798 R15 2.05910 0.00004 -0.00010 0.00026 0.00016 2.05926 R16 2.73907 -0.00013 0.00046 -0.00092 -0.00046 2.73861 R17 2.06012 0.00006 -0.00010 0.00034 0.00023 2.06035 R18 2.06284 0.00001 -0.00021 0.00042 0.00021 2.06305 R19 2.05880 0.00008 -0.00013 0.00041 0.00028 2.05908 R20 1.80908 0.00013 -0.00014 0.00046 0.00032 1.80940 R21 2.45776 0.00053 0.00067 -0.00022 0.00045 2.45821 A1 1.89538 0.00004 0.00016 -0.00001 0.00015 1.89553 A2 1.89077 0.00003 0.00015 -0.00011 0.00005 1.89082 A3 1.92317 -0.00002 -0.00024 0.00032 0.00008 1.92324 A4 1.89803 0.00005 0.00013 0.00005 0.00017 1.89820 A5 1.93141 -0.00004 -0.00009 -0.00004 -0.00013 1.93128 A6 1.92423 -0.00006 -0.00009 -0.00022 -0.00031 1.92393 A7 1.90646 -0.00004 -0.00004 -0.00022 -0.00026 1.90620 A8 1.92465 -0.00007 -0.00021 0.00008 -0.00013 1.92452 A9 1.83862 0.00000 -0.00040 0.00008 -0.00032 1.83830 A10 1.95224 0.00013 0.00067 -0.00021 0.00046 1.95270 A11 1.92132 -0.00004 0.00006 -0.00023 -0.00017 1.92115 A12 1.91720 0.00001 -0.00015 0.00050 0.00036 1.91756 A13 1.89336 0.00001 0.00008 0.00044 0.00052 1.89388 A14 1.87732 -0.00010 -0.00020 -0.00068 -0.00088 1.87644 A15 2.01067 0.00008 0.00038 -0.00067 -0.00029 2.01038 A16 1.86662 0.00002 0.00010 0.00006 0.00016 1.86678 A17 1.91055 0.00000 -0.00002 0.00067 0.00065 1.91120 A18 1.89994 -0.00002 -0.00037 0.00022 -0.00015 1.89979 A19 1.92044 0.00008 0.00011 0.00028 0.00038 1.92082 A20 1.94592 0.00002 0.00021 -0.00013 0.00008 1.94600 A21 1.97275 -0.00008 -0.00015 -0.00021 -0.00035 1.97240 A22 1.87322 0.00000 0.00023 -0.00014 0.00009 1.87331 A23 1.86559 -0.00005 0.00002 -0.00063 -0.00061 1.86497 A24 1.88146 0.00003 -0.00042 0.00082 0.00040 1.88186 A25 1.95510 -0.00008 0.00017 -0.00073 -0.00056 1.95454 A26 1.95502 0.00008 0.00013 0.00034 0.00048 1.95550 A27 1.94903 -0.00002 -0.00056 0.00072 0.00016 1.94919 A28 1.91868 0.00001 0.00042 -0.00041 0.00000 1.91868 A29 1.86924 0.00007 -0.00034 0.00092 0.00058 1.86982 A30 1.80963 -0.00005 0.00016 -0.00081 -0.00064 1.80899 A31 1.93550 -0.00001 -0.00018 0.00025 0.00006 1.93557 A32 1.94814 -0.00003 0.00012 -0.00039 -0.00027 1.94787 A33 1.91810 -0.00004 -0.00024 0.00014 -0.00010 1.91800 A34 1.87904 0.00004 0.00018 0.00000 0.00018 1.87921 A35 1.89563 0.00002 0.00002 0.00006 0.00008 1.89571 A36 1.88577 0.00003 0.00011 -0.00005 0.00006 1.88584 A37 1.90316 -0.00017 -0.00076 0.00023 -0.00053 1.90263 A38 1.94811 -0.00036 -0.00044 -0.00082 -0.00126 1.94685 D1 1.05169 -0.00006 0.00036 -0.00263 -0.00228 1.04941 D2 -3.07933 0.00004 0.00103 -0.00299 -0.00196 -3.08129 D3 -1.01164 0.00001 0.00053 -0.00231 -0.00178 -1.01342 D4 -1.04481 -0.00006 0.00038 -0.00281 -0.00243 -1.04724 D5 1.10735 0.00003 0.00106 -0.00316 -0.00211 1.10525 D6 -3.10815 0.00000 0.00055 -0.00248 -0.00193 -3.11008 D7 3.13787 -0.00006 0.00034 -0.00270 -0.00236 3.13551 D8 -0.99314 0.00003 0.00102 -0.00306 -0.00204 -0.99518 D9 1.07454 0.00000 0.00051 -0.00237 -0.00186 1.07268 D10 1.07890 0.00002 0.00377 0.00533 0.00910 1.08799 D11 -0.93439 0.00004 0.00371 0.00539 0.00910 -0.92529 D12 -3.05633 0.00008 0.00408 0.00607 0.01015 -3.04618 D13 -1.05681 0.00005 0.00361 0.00552 0.00913 -1.04768 D14 -3.07010 0.00007 0.00355 0.00558 0.00913 -3.06096 D15 1.09116 0.00011 0.00392 0.00626 0.01018 1.10133 D16 3.08973 -0.00003 0.00330 0.00518 0.00848 3.09820 D17 1.07644 -0.00001 0.00324 0.00525 0.00848 1.08492 D18 -1.04550 0.00003 0.00360 0.00592 0.00953 -1.03597 D19 -1.12416 -0.00002 -0.00148 -0.00205 -0.00353 -1.12769 D20 3.06390 -0.00004 -0.00166 -0.00195 -0.00361 3.06029 D21 0.97197 -0.00003 -0.00173 -0.00172 -0.00345 0.96852 D22 1.00111 -0.00003 -0.00122 -0.00241 -0.00363 0.99748 D23 -1.09401 -0.00005 -0.00140 -0.00231 -0.00372 -1.09773 D24 3.09725 -0.00004 -0.00147 -0.00209 -0.00356 3.09369 D25 3.14011 0.00002 -0.00079 -0.00249 -0.00328 3.13683 D26 1.04499 0.00000 -0.00097 -0.00239 -0.00337 1.04162 D27 -1.04694 0.00001 -0.00104 -0.00217 -0.00320 -1.05014 D28 -2.84840 0.00001 -0.00005 0.00034 0.00029 -2.84811 D29 1.38147 0.00008 0.00019 0.00066 0.00085 1.38232 D30 -0.77573 -0.00007 -0.00059 0.00074 0.00014 -0.77558 D31 1.03110 -0.00003 -0.00039 -0.00406 -0.00445 1.02665 D32 -1.04523 -0.00009 -0.00089 -0.00398 -0.00487 -1.05010 D33 3.11518 -0.00009 -0.00039 -0.00481 -0.00520 3.10998 D34 -3.11329 0.00004 -0.00003 -0.00345 -0.00347 -3.11676 D35 1.09356 -0.00002 -0.00052 -0.00336 -0.00389 1.08967 D36 -1.02922 -0.00002 -0.00002 -0.00419 -0.00422 -1.03344 D37 -1.07855 0.00006 -0.00012 -0.00288 -0.00300 -1.08155 D38 3.12829 0.00000 -0.00062 -0.00280 -0.00342 3.12488 D39 1.00552 0.00000 -0.00012 -0.00363 -0.00375 1.00177 D40 -3.07960 -0.00001 -0.00012 0.00024 0.00012 -3.07947 D41 -0.91421 0.00001 0.00066 -0.00060 0.00006 -0.91415 D42 1.10690 -0.00002 0.00059 -0.00093 -0.00034 1.10655 D43 -0.96419 0.00001 -0.00006 0.00003 -0.00004 -0.96422 D44 1.20120 0.00002 0.00072 -0.00081 -0.00010 1.20110 D45 -3.06088 0.00000 0.00065 -0.00115 -0.00050 -3.06138 D46 1.04490 0.00000 0.00001 -0.00005 -0.00004 1.04486 D47 -3.07290 0.00001 0.00079 -0.00089 -0.00010 -3.07300 D48 -1.05179 -0.00002 0.00072 -0.00123 -0.00050 -1.05230 D49 1.22920 -0.00007 0.00194 -0.00591 -0.00397 1.22523 D50 -0.91718 0.00000 0.00231 -0.00607 -0.00376 -0.92094 D51 -2.94580 -0.00002 0.00191 -0.00562 -0.00371 -2.94952 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019272 0.001800 NO RMS Displacement 0.006023 0.001200 NO Predicted change in Energy=-3.586854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.618244 -0.663097 1.832346 2 6 0 2.586406 0.249750 1.237853 3 1 0 2.230562 1.063863 1.869398 4 1 0 3.598910 0.479265 0.907789 5 6 0 1.670819 0.062677 0.036460 6 6 0 0.252691 -0.268221 0.527863 7 1 0 -0.118871 0.577971 1.109887 8 1 0 0.331522 -1.116451 1.213029 9 6 0 -0.749415 -0.611539 -0.567328 10 1 0 -0.398204 -1.473789 -1.139829 11 1 0 -0.874338 0.215052 -1.268370 12 6 0 -2.117021 -0.971204 -0.026547 13 1 0 -2.801752 -1.273335 -0.817659 14 1 0 -2.064009 -1.748156 0.735690 15 6 0 1.691463 1.310057 -0.843484 16 1 0 1.276825 2.167403 -0.312667 17 1 0 1.106016 1.169309 -1.754139 18 1 0 2.715816 1.542502 -1.133200 19 8 0 2.212642 -1.047878 -0.682245 20 1 0 1.850087 -1.052775 -1.568432 21 8 0 -2.729781 0.145168 0.665157 22 8 0 -3.078259 1.086628 -0.162110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089828 0.000000 3 H 1.770328 1.090071 0.000000 4 H 1.766777 1.089397 1.771672 0.000000 5 C 2.156286 1.522051 2.162256 2.156455 0.000000 6 C 2.730100 2.493713 2.736081 3.449676 1.536898 7 H 3.090954 2.728118 2.516503 3.724578 2.149596 8 H 2.412091 2.636593 2.964953 3.649015 2.137376 9 C 4.135483 3.889497 4.198198 4.719508 2.583923 10 H 4.311613 4.187105 4.733449 4.897355 2.832885 11 H 4.752233 4.273067 4.495162 4.981509 2.864197 12 C 5.096386 5.021121 5.161161 5.970654 3.926908 13 H 6.063932 5.964659 6.164978 6.856913 4.745349 14 H 4.929859 5.086271 5.257004 6.087667 4.209154 15 C 3.451424 2.501427 2.776864 2.719473 1.526658 16 H 3.796343 2.792223 2.624657 3.119520 2.169561 17 H 4.302025 3.462536 3.795490 3.711676 2.179422 18 H 3.697113 2.703672 3.078987 2.464947 2.156387 19 O 2.575992 2.347405 3.312198 2.604249 1.429490 20 H 3.508162 3.180246 4.055070 3.396645 1.962663 21 O 5.533262 5.347967 5.186444 6.342146 4.446048 22 O 6.284070 5.894801 5.684288 6.789563 4.862268 6 7 8 9 10 6 C 0.000000 7 H 1.092178 0.000000 8 H 1.093235 1.756292 0.000000 9 C 1.523655 2.150713 2.143136 0.000000 10 H 2.158299 3.057608 2.489203 1.092969 0.000000 11 H 2.174902 2.521616 3.063387 1.091017 1.759377 12 C 2.533198 2.772008 2.748274 1.513984 2.108629 13 H 3.485729 3.786901 3.737073 2.170882 2.433314 14 H 2.756901 3.055234 2.522989 2.172076 2.523441 15 C 2.538034 2.762049 3.459282 3.118762 3.493469 16 H 2.772653 2.549102 3.742332 3.448626 4.092456 17 H 2.828814 3.170595 3.824739 2.832413 3.102583 18 H 3.479199 3.741284 4.273135 4.119214 4.335340 19 O 2.431796 3.360219 2.671213 2.996227 2.684642 20 H 2.749845 3.702637 3.169640 2.820338 2.327180 21 O 3.014113 2.683645 3.356102 2.452238 3.363814 22 O 3.661544 3.261086 4.286161 2.910582 3.833323 11 12 13 14 15 11 H 0.000000 12 C 2.119808 0.000000 13 H 2.476561 1.089035 0.000000 14 H 3.047254 1.089711 1.783988 0.000000 15 C 2.821861 4.513988 5.183007 5.094117 0.000000 16 H 3.058194 4.631513 5.359896 5.252793 1.090291 17 H 2.251307 4.237256 4.702569 4.975934 1.091718 18 H 3.830092 5.558751 6.202584 6.096549 1.089617 19 O 3.386441 4.379703 5.021286 4.559679 2.420224 20 H 3.019920 4.256995 4.717193 4.594854 2.476628 21 O 2.680686 1.449213 2.053308 2.008209 4.814598 22 O 2.615478 2.275309 2.464879 3.141775 4.823322 16 17 18 19 20 16 H 0.000000 17 H 1.761593 0.000000 18 H 1.770444 1.765302 0.000000 19 O 3.369032 2.699907 2.677053 0.000000 20 H 3.503587 2.350699 2.770266 0.957495 0.000000 21 O 4.593306 4.649215 5.902639 5.259885 5.234422 22 O 4.489710 4.477673 5.892550 5.728899 5.553682 21 22 21 O 0.000000 22 O 1.300828 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 2.599963 -0.572743 1.868547 2 6 0 2.570352 0.310750 1.231140 3 1 0 2.210829 1.153647 1.821498 4 1 0 3.584285 0.525282 0.895432 5 6 0 1.660777 0.065834 0.035594 6 6 0 0.240513 -0.242682 0.535318 7 1 0 -0.134510 0.629886 1.074609 8 1 0 0.316626 -1.057272 1.260448 9 6 0 -0.755982 -0.638697 -0.547130 10 1 0 -0.401345 -1.526871 -1.076244 11 1 0 -0.878094 0.153477 -1.287311 12 6 0 -2.125945 -0.973549 0.003528 13 1 0 -2.806584 -1.313646 -0.775614 14 1 0 -2.076080 -1.713299 0.802123 15 6 0 1.684793 1.269949 -0.902604 16 1 0 1.266937 2.151180 -0.415200 17 1 0 1.103902 1.085460 -1.808351 18 1 0 2.710376 1.489338 -1.198092 19 8 0 2.206921 -1.077136 -0.626817 20 1 0 1.848699 -1.124547 -1.513511 21 8 0 -2.742898 0.173878 0.638349 22 8 0 -3.088030 1.074568 -0.234459 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0657593 0.7421292 0.7167254 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 488.2149890365 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 = 488.2003194262 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004114 0.000004 0.000458 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045849828 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005193 0.000021009 -0.000028210 2 6 -0.000012822 0.000011361 -0.000036202 3 1 -0.000008644 -0.000009134 -0.000017629 4 1 -0.000017827 0.000000999 -0.000016960 5 6 0.000026228 -0.000020455 -0.000064315 6 6 -0.000059852 -0.000018628 0.000055892 7 1 -0.000001818 -0.000023238 -0.000030816 8 1 -0.000025213 0.000017613 -0.000026836 9 6 0.000010414 0.000010520 -0.000007415 10 1 -0.000030363 0.000000892 0.000049555 11 1 -0.000001213 -0.000013197 0.000047117 12 6 0.000077204 -0.000006422 -0.000008161 13 1 0.000015701 0.000017025 0.000028093 14 1 0.000043973 -0.000012772 -0.000029423 15 6 0.000015977 0.000001946 0.000036194 16 1 0.000014086 -0.000036890 0.000000150 17 1 -0.000028607 -0.000041637 0.000027147 18 1 -0.000014067 -0.000008987 0.000005581 19 8 0.000049462 0.000017612 0.000013541 20 1 0.000009777 0.000032194 0.000034234 21 8 0.000060398 -0.000276192 0.000187360 22 8 -0.000117600 0.000336383 -0.000218898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336383 RMS 0.000071532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415063 RMS 0.000052847 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.21D-06 DEPred=-3.59D-06 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.5364D-01 1.0067D-01 Trust test= 6.17D-01 RLast= 3.36D-02 DXMaxT set to 3.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00301 0.00345 0.00428 0.00467 Eigenvalues --- 0.00688 0.01095 0.03483 0.03539 0.04305 Eigenvalues --- 0.04769 0.04830 0.04909 0.05327 0.05453 Eigenvalues --- 0.05568 0.05596 0.05663 0.06260 0.06846 Eigenvalues --- 0.08497 0.08731 0.11704 0.12051 0.12458 Eigenvalues --- 0.14015 0.15872 0.15994 0.16000 0.16000 Eigenvalues --- 0.16004 0.16017 0.16150 0.16256 0.17099 Eigenvalues --- 0.21623 0.22092 0.23489 0.26592 0.28587 Eigenvalues --- 0.29108 0.29701 0.30545 0.31471 0.33876 Eigenvalues --- 0.33927 0.33988 0.34090 0.34204 0.34263 Eigenvalues --- 0.34297 0.34322 0.34346 0.34377 0.34456 Eigenvalues --- 0.34896 0.37105 0.38499 0.52989 0.58252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.15751550D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76305 0.19677 0.02218 0.01799 Iteration 1 RMS(Cart)= 0.00190730 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05948 -0.00003 -0.00008 0.00006 -0.00002 2.05945 R2 2.05994 -0.00001 -0.00005 0.00005 0.00000 2.05994 R3 2.05866 -0.00001 -0.00007 0.00009 0.00002 2.05868 R4 2.87626 -0.00010 -0.00008 -0.00021 -0.00030 2.87596 R5 2.90432 0.00003 -0.00015 0.00033 0.00018 2.90450 R6 2.88497 -0.00011 -0.00019 -0.00004 -0.00024 2.88473 R7 2.70134 -0.00004 0.00025 -0.00040 -0.00015 2.70119 R8 2.06392 -0.00003 -0.00007 0.00004 -0.00003 2.06389 R9 2.06591 -0.00003 -0.00008 0.00004 -0.00004 2.06588 R10 2.87929 -0.00008 -0.00010 -0.00005 -0.00015 2.87914 R11 2.06541 -0.00004 -0.00009 0.00007 -0.00002 2.06539 R12 2.06172 -0.00004 -0.00004 -0.00004 -0.00008 2.06164 R13 2.86102 -0.00010 -0.00014 -0.00009 -0.00024 2.86078 R14 2.05798 -0.00003 -0.00015 0.00014 -0.00001 2.05797 R15 2.05926 -0.00001 -0.00005 0.00006 0.00001 2.05927 R16 2.73861 0.00006 0.00023 -0.00015 0.00008 2.73870 R17 2.06035 -0.00003 -0.00006 0.00003 -0.00003 2.06032 R18 2.06305 0.00000 -0.00007 0.00008 0.00002 2.06307 R19 2.05908 -0.00002 -0.00008 0.00009 0.00002 2.05909 R20 1.80940 -0.00004 -0.00008 0.00009 0.00001 1.80941 R21 2.45821 0.00042 0.00012 0.00054 0.00065 2.45886 A1 1.89553 0.00001 0.00001 0.00011 0.00011 1.89565 A2 1.89082 0.00002 0.00003 0.00006 0.00009 1.89090 A3 1.92324 -0.00001 -0.00006 0.00002 -0.00004 1.92320 A4 1.89820 0.00002 0.00000 0.00011 0.00011 1.89831 A5 1.93128 -0.00001 0.00001 -0.00010 -0.00009 1.93119 A6 1.92393 -0.00002 0.00003 -0.00019 -0.00016 1.92376 A7 1.90620 0.00003 0.00009 0.00002 0.00010 1.90630 A8 1.92452 0.00001 0.00006 -0.00028 -0.00022 1.92430 A9 1.83830 -0.00003 0.00000 -0.00018 -0.00017 1.83813 A10 1.95270 -0.00007 -0.00004 -0.00016 -0.00020 1.95250 A11 1.92115 0.00005 0.00001 0.00045 0.00047 1.92162 A12 1.91756 0.00001 -0.00012 0.00015 0.00003 1.91759 A13 1.89388 0.00002 -0.00011 0.00008 -0.00003 1.89385 A14 1.87644 0.00005 0.00021 0.00005 0.00026 1.87670 A15 2.01038 -0.00008 0.00001 -0.00024 -0.00023 2.01015 A16 1.86678 -0.00001 0.00002 0.00009 0.00011 1.86690 A17 1.91120 0.00000 -0.00015 -0.00010 -0.00025 1.91095 A18 1.89979 0.00002 0.00003 0.00014 0.00016 1.89995 A19 1.92082 0.00000 -0.00007 0.00021 0.00014 1.92097 A20 1.94600 -0.00002 0.00001 -0.00010 -0.00009 1.94591 A21 1.97240 0.00003 0.00002 0.00000 0.00002 1.97242 A22 1.87331 0.00002 0.00003 0.00025 0.00027 1.87358 A23 1.86497 -0.00003 0.00015 -0.00041 -0.00026 1.86471 A24 1.88186 -0.00001 -0.00014 0.00005 -0.00009 1.88177 A25 1.95454 0.00000 0.00015 -0.00030 -0.00014 1.95439 A26 1.95550 -0.00005 -0.00002 -0.00019 -0.00021 1.95529 A27 1.94919 0.00005 -0.00018 0.00040 0.00022 1.94941 A28 1.91868 0.00002 0.00013 -0.00013 0.00000 1.91868 A29 1.86982 -0.00003 -0.00018 0.00015 -0.00003 1.86978 A30 1.80899 0.00002 0.00009 0.00011 0.00020 1.80919 A31 1.93557 -0.00002 -0.00006 -0.00003 -0.00009 1.93548 A32 1.94787 -0.00007 0.00005 -0.00043 -0.00038 1.94749 A33 1.91800 0.00001 -0.00002 0.00009 0.00007 1.91807 A34 1.87921 0.00003 0.00000 0.00012 0.00011 1.87932 A35 1.89571 0.00001 0.00000 0.00011 0.00011 1.89581 A36 1.88584 0.00004 0.00004 0.00017 0.00020 1.88604 A37 1.90263 -0.00005 -0.00011 -0.00021 -0.00033 1.90231 A38 1.94685 0.00014 0.00001 0.00029 0.00030 1.94714 D1 1.04941 0.00004 0.00062 -0.00018 0.00044 1.04985 D2 -3.08129 -0.00001 0.00067 -0.00056 0.00011 -3.08117 D3 -1.01342 -0.00002 0.00056 -0.00063 -0.00007 -1.01349 D4 -1.04724 0.00004 0.00065 -0.00026 0.00039 -1.04686 D5 1.10525 -0.00001 0.00070 -0.00064 0.00006 1.10531 D6 -3.11008 -0.00002 0.00059 -0.00071 -0.00012 -3.11019 D7 3.13551 0.00004 0.00063 -0.00021 0.00041 3.13593 D8 -0.99518 -0.00001 0.00068 -0.00059 0.00009 -0.99509 D9 1.07268 -0.00002 0.00057 -0.00066 -0.00009 1.07259 D10 1.08799 0.00000 -0.00152 -0.00084 -0.00236 1.08563 D11 -0.92529 -0.00002 -0.00161 -0.00101 -0.00262 -0.92791 D12 -3.04618 -0.00004 -0.00180 -0.00107 -0.00287 -3.04905 D13 -1.04768 0.00001 -0.00164 -0.00039 -0.00202 -1.04970 D14 -3.06096 -0.00002 -0.00172 -0.00056 -0.00228 -3.06324 D15 1.10133 -0.00003 -0.00191 -0.00062 -0.00253 1.09880 D16 3.09820 0.00001 -0.00147 -0.00079 -0.00225 3.09595 D17 1.08492 -0.00002 -0.00155 -0.00096 -0.00251 1.08241 D18 -1.03597 -0.00003 -0.00174 -0.00102 -0.00276 -1.03873 D19 -1.12769 -0.00002 0.00082 -0.00036 0.00046 -1.12723 D20 3.06029 0.00000 0.00083 -0.00020 0.00063 3.06092 D21 0.96852 -0.00001 0.00077 -0.00019 0.00058 0.96910 D22 0.99748 -0.00001 0.00095 -0.00065 0.00030 0.99778 D23 -1.09773 0.00001 0.00096 -0.00049 0.00047 -1.09725 D24 3.09369 0.00000 0.00089 -0.00048 0.00042 3.09411 D25 3.13683 0.00002 0.00085 -0.00007 0.00078 3.13761 D26 1.04162 0.00003 0.00086 0.00009 0.00096 1.04258 D27 -1.05014 0.00003 0.00080 0.00010 0.00090 -1.04924 D28 -2.84811 0.00003 -0.00014 0.00106 0.00092 -2.84719 D29 1.38232 -0.00002 -0.00025 0.00091 0.00066 1.38298 D30 -0.77558 0.00002 -0.00013 0.00071 0.00058 -0.77500 D31 1.02665 0.00003 0.00111 -0.00034 0.00077 1.02742 D32 -1.05010 0.00001 0.00111 -0.00073 0.00038 -1.04972 D33 3.10998 0.00002 0.00127 -0.00072 0.00055 3.11053 D34 -3.11676 0.00000 0.00085 -0.00048 0.00037 -3.11639 D35 1.08967 -0.00001 0.00085 -0.00086 -0.00001 1.08966 D36 -1.03344 -0.00001 0.00101 -0.00086 0.00016 -1.03328 D37 -1.08155 0.00001 0.00081 -0.00035 0.00046 -1.08109 D38 3.12488 -0.00001 0.00081 -0.00073 0.00008 3.12496 D39 1.00177 0.00000 0.00097 -0.00072 0.00025 1.00202 D40 -3.07947 0.00000 -0.00003 -0.00045 -0.00048 -3.07995 D41 -0.91415 -0.00003 0.00023 -0.00098 -0.00075 -0.91490 D42 1.10655 0.00000 0.00022 -0.00071 -0.00049 1.10607 D43 -0.96422 0.00000 0.00000 -0.00046 -0.00046 -0.96468 D44 1.20110 -0.00002 0.00027 -0.00100 -0.00073 1.20037 D45 -3.06138 0.00001 0.00026 -0.00073 -0.00047 -3.06185 D46 1.04486 0.00001 0.00004 -0.00035 -0.00031 1.04455 D47 -3.07300 -0.00001 0.00031 -0.00089 -0.00059 -3.07359 D48 -1.05230 0.00001 0.00030 -0.00062 -0.00032 -1.05262 D49 1.22523 0.00000 0.00143 -0.00310 -0.00167 1.22356 D50 -0.92094 -0.00001 0.00148 -0.00309 -0.00161 -0.92255 D51 -2.94952 -0.00003 0.00137 -0.00306 -0.00168 -2.95120 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006271 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-6.181460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.618788 -0.661268 1.833138 2 6 0 2.585997 0.251081 1.237955 3 1 0 2.229060 1.065326 1.868716 4 1 0 3.598243 0.481491 0.907686 5 6 0 1.670899 0.062005 0.036702 6 6 0 0.252808 -0.269576 0.528049 7 1 0 -0.118662 0.575923 1.111109 8 1 0 0.331526 -1.118736 1.212046 9 6 0 -0.749378 -0.610962 -0.567560 10 1 0 -0.398799 -1.472745 -1.141132 11 1 0 -0.873949 0.216688 -1.267345 12 6 0 -2.117065 -0.970664 -0.027361 13 1 0 -2.801929 -1.270944 -0.819056 14 1 0 -2.064301 -1.749187 0.733297 15 6 0 1.690551 1.308696 -0.844026 16 1 0 1.275368 2.166043 -0.313670 17 1 0 1.104843 1.166587 -1.754311 18 1 0 2.714674 1.541654 -1.134175 19 8 0 2.214331 -1.048385 -0.680884 20 1 0 1.852467 -1.053778 -1.567357 21 8 0 -2.729329 0.144742 0.666433 22 8 0 -3.075788 1.089211 -0.158791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089816 0.000000 3 H 1.770390 1.090072 0.000000 4 H 1.766831 1.089407 1.771751 0.000000 5 C 2.156108 1.521895 2.162052 2.156208 0.000000 6 C 2.730301 2.493756 2.735858 3.449661 1.536994 7 H 3.089595 2.727048 2.515011 3.723665 2.149650 8 H 2.413834 2.638126 2.966812 3.650314 2.137640 9 C 4.136475 3.889439 4.197198 4.719281 2.583749 10 H 4.314001 4.188155 4.733564 4.898269 2.833090 11 H 4.752159 4.271877 4.492630 4.980098 2.863689 12 C 5.097596 5.021203 5.160345 5.970579 3.926727 13 H 6.065477 5.964697 6.163856 6.856739 4.745026 14 H 4.931991 5.087340 5.257719 6.088574 4.209202 15 C 3.451027 2.501003 2.776362 2.718832 1.526534 16 H 3.795688 2.791481 2.623721 3.118521 2.169373 17 H 4.301497 3.462026 3.794791 3.711149 2.179047 18 H 3.696891 2.703541 3.078970 2.464515 2.156334 19 O 2.575607 2.347060 3.311864 2.603706 1.429410 20 H 3.507802 3.179701 4.054506 3.395677 1.962382 21 O 5.532920 5.347021 5.184455 6.341117 4.445831 22 O 6.281732 5.891449 5.679152 6.785970 4.860495 6 7 8 9 10 6 C 0.000000 7 H 1.092162 0.000000 8 H 1.093216 1.756339 0.000000 9 C 1.523575 2.150449 2.143172 0.000000 10 H 2.158326 3.057467 2.489206 1.092959 0.000000 11 H 2.174735 2.521220 3.063316 1.090973 1.759511 12 C 2.533042 2.771581 2.748391 1.513859 2.108319 13 H 3.485520 3.786341 3.737257 2.170666 2.433000 14 H 2.756877 3.055223 2.523224 2.171821 2.522657 15 C 2.537841 2.762745 3.459307 3.116853 3.491428 16 H 2.772428 2.549863 3.742782 3.446130 4.090025 17 H 2.828019 3.171196 3.823610 2.829522 3.098871 18 H 3.479126 3.741888 4.273385 4.117580 4.333631 19 O 2.432207 3.360427 2.670784 2.997958 2.687072 20 H 2.750383 3.703439 3.169000 2.822283 2.329249 21 O 3.013959 2.683139 3.356025 2.452352 3.363766 22 O 3.660274 3.258943 4.285326 2.910303 3.833391 11 12 13 14 15 11 H 0.000000 12 C 2.119600 0.000000 13 H 2.476110 1.089031 0.000000 14 H 3.046994 1.089717 1.783988 0.000000 15 C 2.819280 4.512246 5.180497 5.092888 0.000000 16 H 3.054348 4.629202 5.356552 5.251529 1.090274 17 H 2.248346 4.234488 4.698843 4.973269 1.091727 18 H 3.827725 5.557201 6.200235 6.095546 1.089625 19 O 3.388483 4.381110 5.023095 4.560452 2.420080 20 H 3.022819 4.258601 4.719165 4.595397 2.476027 21 O 2.680878 1.449257 2.053318 2.008407 4.813690 22 O 2.615012 2.275854 2.466026 3.142520 4.820344 16 17 18 19 20 16 H 0.000000 17 H 1.761657 0.000000 18 H 1.770505 1.765446 0.000000 19 O 3.368833 2.699872 2.676586 0.000000 20 H 3.503144 2.350301 2.768992 0.957501 0.000000 21 O 4.591716 4.648122 5.901755 5.261044 5.236327 22 O 4.485100 4.475416 5.889442 5.729508 5.555553 21 22 21 O 0.000000 22 O 1.301173 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 2.599821 -0.564475 1.871181 2 6 0 2.569149 0.316533 1.230414 3 1 0 2.208108 1.161195 1.817314 4 1 0 3.582845 0.531252 0.894074 5 6 0 1.660464 0.065698 0.035618 6 6 0 0.240203 -0.242439 0.535877 7 1 0 -0.135158 0.631004 1.073484 8 1 0 0.316277 -1.055784 1.262380 9 6 0 -0.755956 -0.640156 -0.546144 10 1 0 -0.401518 -1.529408 -1.073556 11 1 0 -0.877777 0.150848 -1.287558 12 6 0 -2.126036 -0.973839 0.004585 13 1 0 -2.806489 -1.314704 -0.774378 14 1 0 -2.076385 -1.712790 0.803940 15 6 0 1.683358 1.266233 -0.906982 16 1 0 1.264546 2.148784 -0.422836 17 1 0 1.102507 1.077463 -1.811883 18 1 0 2.708721 1.485543 -1.203322 19 8 0 2.208755 -1.078881 -0.622051 20 1 0 1.851479 -1.129614 -1.508949 21 8 0 -2.743041 0.174455 0.637888 22 8 0 -3.086223 1.075489 -0.235849 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0652386 0.7423727 0.7168926 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 488.2330201913 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 = 488.2183480138 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001463 0.000059 -0.000073 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045850645 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002094 0.000020112 -0.000010361 2 6 0.000005070 0.000016723 0.000030796 3 1 0.000010848 -0.000014030 -0.000003803 4 1 -0.000019311 -0.000003934 0.000003439 5 6 0.000030824 0.000022329 0.000028968 6 6 0.000002039 -0.000011830 -0.000002585 7 1 0.000013704 -0.000015921 -0.000019833 8 1 -0.000001752 0.000018252 -0.000015963 9 6 0.000001325 -0.000004432 -0.000007242 10 1 -0.000004196 0.000011000 0.000018958 11 1 0.000001131 -0.000021192 0.000024392 12 6 0.000007494 0.000017407 -0.000037047 13 1 0.000004146 0.000005764 0.000026674 14 1 0.000004128 0.000015369 -0.000008555 15 6 -0.000006490 0.000005161 -0.000021110 16 1 0.000007032 -0.000021794 -0.000010558 17 1 0.000006325 0.000005415 0.000012752 18 1 -0.000024439 -0.000007270 0.000007254 19 8 -0.000048329 -0.000004798 -0.000052569 20 1 0.000020429 -0.000007182 0.000025865 21 8 -0.000003697 -0.000067412 0.000052921 22 8 -0.000008375 0.000042265 -0.000042393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067412 RMS 0.000021376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060841 RMS 0.000012858 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= -8.18D-07 DEPred=-6.18D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 8.70D-03 DXMaxT set to 3.29D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00262 0.00299 0.00346 0.00426 0.00460 Eigenvalues --- 0.00646 0.01088 0.03474 0.03538 0.04352 Eigenvalues --- 0.04757 0.04804 0.04921 0.05329 0.05464 Eigenvalues --- 0.05577 0.05598 0.05663 0.06325 0.07021 Eigenvalues --- 0.08531 0.08742 0.11802 0.12037 0.12463 Eigenvalues --- 0.14022 0.15825 0.15969 0.16000 0.16001 Eigenvalues --- 0.16008 0.16016 0.16147 0.16643 0.17363 Eigenvalues --- 0.21228 0.21969 0.24226 0.26531 0.28589 Eigenvalues --- 0.29079 0.29804 0.30404 0.32058 0.33906 Eigenvalues --- 0.33954 0.34014 0.34085 0.34212 0.34261 Eigenvalues --- 0.34309 0.34327 0.34342 0.34363 0.34473 Eigenvalues --- 0.35124 0.37165 0.38535 0.52582 0.54831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.71961492D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03294 -0.04182 0.01130 -0.00459 0.00216 Iteration 1 RMS(Cart)= 0.00045930 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 -0.00002 0.00000 -0.00005 -0.00005 2.05940 R2 2.05994 -0.00002 0.00000 -0.00004 -0.00004 2.05990 R3 2.05868 -0.00002 0.00000 -0.00005 -0.00005 2.05863 R4 2.87596 0.00002 -0.00001 0.00005 0.00004 2.87601 R5 2.90450 -0.00002 -0.00001 -0.00002 -0.00003 2.90447 R6 2.88473 -0.00001 -0.00001 -0.00003 -0.00004 2.88469 R7 2.70119 0.00001 0.00000 -0.00002 -0.00001 2.70118 R8 2.06389 -0.00003 0.00000 -0.00008 -0.00008 2.06381 R9 2.06588 -0.00002 0.00000 -0.00007 -0.00007 2.06581 R10 2.87914 -0.00002 -0.00001 -0.00005 -0.00005 2.87908 R11 2.06539 -0.00002 0.00000 -0.00005 -0.00005 2.06534 R12 2.06164 -0.00003 0.00000 -0.00010 -0.00010 2.06154 R13 2.86078 -0.00001 -0.00001 -0.00004 -0.00005 2.86073 R14 2.05797 -0.00002 0.00000 -0.00005 -0.00005 2.05792 R15 2.05927 -0.00002 0.00000 -0.00005 -0.00005 2.05922 R16 2.73870 -0.00001 0.00001 -0.00005 -0.00004 2.73866 R17 2.06032 -0.00002 0.00000 -0.00007 -0.00007 2.06025 R18 2.06307 -0.00002 0.00000 -0.00004 -0.00004 2.06303 R19 2.05909 -0.00003 0.00000 -0.00007 -0.00007 2.05903 R20 1.80941 -0.00003 0.00000 -0.00005 -0.00005 1.80937 R21 2.45886 0.00006 0.00003 0.00013 0.00016 2.45902 A1 1.89565 -0.00001 0.00000 -0.00003 -0.00002 1.89562 A2 1.89090 0.00000 0.00000 -0.00002 -0.00002 1.89089 A3 1.92320 0.00000 0.00000 0.00001 0.00001 1.92321 A4 1.89831 0.00000 0.00000 0.00000 0.00001 1.89832 A5 1.93119 0.00001 0.00000 0.00008 0.00008 1.93127 A6 1.92376 0.00000 -0.00001 -0.00005 -0.00006 1.92371 A7 1.90630 0.00000 0.00001 0.00002 0.00003 1.90633 A8 1.92430 0.00000 0.00001 0.00005 0.00006 1.92436 A9 1.83813 0.00001 0.00000 0.00020 0.00020 1.83833 A10 1.95250 0.00000 -0.00002 -0.00008 -0.00010 1.95240 A11 1.92162 -0.00001 0.00001 -0.00014 -0.00013 1.92149 A12 1.91759 0.00000 0.00000 -0.00004 -0.00004 1.91755 A13 1.89385 0.00000 -0.00001 -0.00005 -0.00006 1.89379 A14 1.87670 0.00000 0.00002 0.00000 0.00002 1.87672 A15 2.01015 0.00000 -0.00003 0.00002 -0.00001 2.01014 A16 1.86690 0.00000 0.00001 0.00004 0.00005 1.86695 A17 1.91095 0.00000 -0.00001 -0.00002 -0.00003 1.91092 A18 1.89995 0.00000 0.00002 0.00001 0.00003 1.89998 A19 1.92097 -0.00001 0.00000 -0.00003 -0.00002 1.92095 A20 1.94591 -0.00001 -0.00001 -0.00005 -0.00005 1.94586 A21 1.97242 0.00002 0.00000 0.00010 0.00010 1.97252 A22 1.87358 0.00001 0.00001 0.00007 0.00008 1.87366 A23 1.86471 -0.00001 0.00000 -0.00008 -0.00008 1.86463 A24 1.88177 -0.00001 0.00000 -0.00003 -0.00002 1.88175 A25 1.95439 0.00000 0.00000 0.00006 0.00006 1.95445 A26 1.95529 -0.00001 0.00000 -0.00011 -0.00011 1.95518 A27 1.94941 0.00004 0.00000 0.00022 0.00022 1.94963 A28 1.91868 0.00000 0.00001 -0.00005 -0.00004 1.91864 A29 1.86978 -0.00002 0.00000 -0.00004 -0.00004 1.86974 A30 1.80919 -0.00001 0.00000 -0.00009 -0.00010 1.80909 A31 1.93548 -0.00001 0.00000 -0.00005 -0.00005 1.93542 A32 1.94749 0.00001 -0.00002 0.00003 0.00001 1.94750 A33 1.91807 0.00000 0.00000 -0.00002 -0.00001 1.91806 A34 1.87932 0.00000 0.00000 0.00000 0.00000 1.87932 A35 1.89581 0.00000 0.00001 0.00002 0.00002 1.89583 A36 1.88604 0.00000 0.00001 0.00003 0.00004 1.88608 A37 1.90231 0.00002 -0.00002 0.00013 0.00011 1.90241 A38 1.94714 -0.00002 -0.00001 -0.00004 -0.00005 1.94709 D1 1.04985 0.00000 0.00003 0.00008 0.00011 1.04996 D2 -3.08117 0.00000 0.00002 0.00003 0.00005 -3.08113 D3 -1.01349 0.00001 0.00002 0.00012 0.00014 -1.01335 D4 -1.04686 0.00000 0.00003 0.00005 0.00008 -1.04677 D5 1.10531 0.00000 0.00001 0.00000 0.00002 1.10533 D6 -3.11019 0.00000 0.00002 0.00010 0.00011 -3.11008 D7 3.13593 0.00000 0.00003 0.00002 0.00006 3.13599 D8 -0.99509 0.00000 0.00002 -0.00002 -0.00001 -0.99510 D9 1.07259 0.00000 0.00002 0.00007 0.00009 1.07268 D10 1.08563 0.00000 -0.00019 0.00000 -0.00020 1.08543 D11 -0.92791 0.00000 -0.00021 -0.00003 -0.00024 -0.92815 D12 -3.04905 -0.00001 -0.00024 -0.00006 -0.00029 -3.04934 D13 -1.04970 0.00000 -0.00019 -0.00003 -0.00023 -1.04993 D14 -3.06324 -0.00001 -0.00021 -0.00006 -0.00027 -3.06351 D15 1.09880 -0.00001 -0.00024 -0.00009 -0.00032 1.09848 D16 3.09595 0.00001 -0.00018 0.00016 -0.00002 3.09593 D17 1.08241 0.00001 -0.00020 0.00014 -0.00006 1.08235 D18 -1.03873 0.00001 -0.00022 0.00011 -0.00011 -1.03884 D19 -1.12723 0.00001 0.00010 -0.00008 0.00002 -1.12722 D20 3.06092 0.00001 0.00011 -0.00007 0.00005 3.06096 D21 0.96910 0.00000 0.00011 -0.00011 0.00000 0.96910 D22 0.99778 0.00001 0.00010 -0.00007 0.00003 0.99781 D23 -1.09725 0.00001 0.00012 -0.00006 0.00006 -1.09720 D24 3.09411 0.00000 0.00011 -0.00010 0.00001 3.09412 D25 3.13761 -0.00001 0.00010 -0.00033 -0.00023 3.13738 D26 1.04258 -0.00001 0.00011 -0.00031 -0.00020 1.04237 D27 -1.04924 -0.00001 0.00011 -0.00035 -0.00025 -1.04949 D28 -2.84719 0.00000 0.00002 0.00025 0.00027 -2.84692 D29 1.38298 0.00000 0.00000 0.00019 0.00019 1.38317 D30 -0.77500 0.00001 0.00002 0.00040 0.00043 -0.77458 D31 1.02742 0.00000 0.00009 -0.00033 -0.00025 1.02717 D32 -1.04972 0.00000 0.00008 -0.00038 -0.00029 -1.05001 D33 3.11053 0.00000 0.00009 -0.00038 -0.00030 3.11023 D34 -3.11639 0.00000 0.00005 -0.00040 -0.00035 -3.11675 D35 1.08966 0.00000 0.00004 -0.00045 -0.00040 1.08925 D36 -1.03328 0.00000 0.00005 -0.00045 -0.00041 -1.03369 D37 -1.08109 0.00000 0.00006 -0.00035 -0.00029 -1.08138 D38 3.12496 0.00000 0.00006 -0.00040 -0.00034 3.12462 D39 1.00202 0.00000 0.00006 -0.00040 -0.00034 1.00168 D40 -3.07995 0.00000 -0.00001 -0.00032 -0.00034 -3.08029 D41 -0.91490 0.00000 -0.00001 -0.00042 -0.00043 -0.91533 D42 1.10607 0.00000 -0.00001 -0.00047 -0.00048 1.10559 D43 -0.96468 0.00000 -0.00001 -0.00035 -0.00036 -0.96504 D44 1.20037 0.00000 -0.00001 -0.00044 -0.00045 1.19992 D45 -3.06185 0.00000 -0.00001 -0.00049 -0.00050 -3.06235 D46 1.04455 0.00000 -0.00001 -0.00032 -0.00032 1.04423 D47 -3.07359 0.00000 0.00000 -0.00041 -0.00041 -3.07400 D48 -1.05262 0.00000 0.00000 -0.00046 -0.00046 -1.05308 D49 1.22356 0.00000 -0.00001 -0.00084 -0.00085 1.22271 D50 -0.92255 -0.00001 -0.00001 -0.00103 -0.00104 -0.92359 D51 -2.95120 0.00000 -0.00001 -0.00092 -0.00093 -2.95213 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002371 0.001800 NO RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-5.247465D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.618737 -0.660897 1.833430 2 6 0 2.585915 0.251317 1.238095 3 1 0 2.228957 1.065632 1.868714 4 1 0 3.598136 0.481687 0.907812 5 6 0 1.670908 0.061956 0.036787 6 6 0 0.252769 -0.269492 0.528037 7 1 0 -0.118615 0.576064 1.110992 8 1 0 0.331342 -1.118622 1.212032 9 6 0 -0.749359 -0.610729 -0.567631 10 1 0 -0.398696 -1.472353 -1.141340 11 1 0 -0.873974 0.217060 -1.267162 12 6 0 -2.117034 -0.970728 -0.027672 13 1 0 -2.801913 -1.270561 -0.819487 14 1 0 -2.064178 -1.749731 0.732453 15 6 0 1.690518 1.308413 -0.844239 16 1 0 1.275261 2.165802 -0.314086 17 1 0 1.104849 1.166062 -1.754487 18 1 0 2.714610 1.541357 -1.134372 19 8 0 2.214165 -1.048609 -0.680647 20 1 0 1.852522 -1.054031 -1.567182 21 8 0 -2.729474 0.144033 0.666954 22 8 0 -3.075090 1.089570 -0.157536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089787 0.000000 3 H 1.770332 1.090050 0.000000 4 H 1.766774 1.089380 1.771716 0.000000 5 C 2.156112 1.521918 2.162115 2.156169 0.000000 6 C 2.730394 2.493791 2.735926 3.449634 1.536979 7 H 3.089512 2.726921 2.514939 3.723497 2.149562 8 H 2.414088 2.638278 2.967009 3.650408 2.137616 9 C 4.136626 3.889450 4.197182 4.719217 2.583703 10 H 4.314234 4.188156 4.733535 4.898158 2.832905 11 H 4.752211 4.271805 4.492435 4.979990 2.863698 12 C 5.097766 5.021283 5.160493 5.970578 3.926716 13 H 6.065732 5.964767 6.163918 6.856716 4.744991 14 H 4.932281 5.087556 5.258172 6.088659 4.209160 15 C 3.451041 2.501060 2.776504 2.718854 1.526514 16 H 3.795653 2.791475 2.623838 3.118498 2.169289 17 H 4.301486 3.462060 3.794903 3.711156 2.179021 18 H 3.696885 2.703583 3.079074 2.464555 2.156282 19 O 2.575768 2.347249 3.312021 2.603917 1.429404 20 H 3.507962 3.179839 4.054634 3.395761 1.962429 21 O 5.532805 5.347062 5.184555 6.341188 4.446033 22 O 6.280744 5.890453 5.677956 6.785016 4.859862 6 7 8 9 10 6 C 0.000000 7 H 1.092121 0.000000 8 H 1.093180 1.756312 0.000000 9 C 1.523546 2.150370 2.143145 0.000000 10 H 2.158263 3.057361 2.489265 1.092933 0.000000 11 H 2.174632 2.520926 3.063206 1.090920 1.759499 12 C 2.533083 2.771786 2.748324 1.513833 2.108215 13 H 3.485548 3.786405 3.737304 2.170666 2.433056 14 H 2.757016 3.055786 2.523254 2.171703 2.522275 15 C 2.537725 2.762648 3.459206 3.116507 3.490807 16 H 2.772241 2.549707 3.742654 3.445648 4.089334 17 H 2.827856 3.171109 3.823392 2.829081 3.098036 18 H 3.479000 3.741740 4.273296 4.117250 4.333032 19 O 2.432080 3.360268 2.670609 2.997829 2.686789 20 H 2.750391 3.703405 3.168941 2.822304 2.329016 21 O 3.013980 2.683357 3.355593 2.452493 3.363801 22 O 3.659469 3.257852 4.284345 2.910022 3.833329 11 12 13 14 15 11 H 0.000000 12 C 2.119522 0.000000 13 H 2.475960 1.089004 0.000000 14 H 3.046852 1.089692 1.783920 0.000000 15 C 2.818959 4.512063 5.180121 5.092734 0.000000 16 H 3.053712 4.628986 5.356059 5.251523 1.090237 17 H 2.248073 4.234181 4.698313 4.972871 1.091706 18 H 3.827444 5.556990 6.199844 6.095335 1.089590 19 O 3.388586 4.380836 5.022905 4.559894 2.420025 20 H 3.023155 4.258451 4.719078 4.594873 2.475890 21 O 2.681234 1.449234 2.053249 2.008296 4.814126 22 O 2.614853 2.275866 2.466379 3.142556 4.819800 16 17 18 19 20 16 H 0.000000 17 H 1.761611 0.000000 18 H 1.770460 1.765423 0.000000 19 O 3.368731 2.699719 2.676610 0.000000 20 H 3.502970 2.350087 2.768855 0.957475 0.000000 21 O 4.592155 4.648651 5.902147 5.260987 5.236545 22 O 4.484232 4.475265 5.888884 5.729021 5.555492 21 22 21 O 0.000000 22 O 1.301259 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 2.599510 -0.562068 1.872199 2 6 0 2.568904 0.318096 1.230317 3 1 0 2.207798 1.163473 1.816105 4 1 0 3.582619 0.532378 0.893846 5 6 0 1.660441 0.065686 0.035654 6 6 0 0.240067 -0.241739 0.535985 7 1 0 -0.135246 0.632355 1.072482 8 1 0 0.315892 -1.054258 1.263382 9 6 0 -0.755920 -0.640470 -0.545780 10 1 0 -0.401360 -1.530158 -1.072321 11 1 0 -0.877683 0.149874 -1.287829 12 6 0 -2.126058 -0.973823 0.004934 13 1 0 -2.806446 -1.315085 -0.773875 14 1 0 -2.076423 -1.712406 0.804597 15 6 0 1.683432 1.264937 -0.908546 16 1 0 1.264514 2.148060 -0.425620 17 1 0 1.102719 1.074950 -1.813255 18 1 0 2.708804 1.483883 -1.204992 19 8 0 2.208602 -1.079796 -0.620537 20 1 0 1.851647 -1.131522 -1.507479 21 8 0 -2.743286 0.174579 0.637770 22 8 0 -3.085508 1.075768 -0.236312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0649967 0.7424520 0.7169619 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 488.2410833692 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 = 488.2264106111 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000503 0.000020 0.000019 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045850746 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000498 0.000002372 -0.000001463 2 6 0.000001455 -0.000002900 -0.000007113 3 1 0.000000115 -0.000002245 -0.000004595 4 1 -0.000000195 0.000001208 0.000000985 5 6 -0.000010486 0.000016009 0.000005491 6 6 0.000001248 -0.000003855 0.000001247 7 1 0.000000460 -0.000000525 0.000001194 8 1 0.000000834 0.000002373 0.000000651 9 6 -0.000008685 0.000001490 -0.000001447 10 1 -0.000001073 0.000000111 0.000004218 11 1 0.000002528 -0.000001823 -0.000000683 12 6 0.000007026 0.000002001 -0.000003717 13 1 0.000000135 -0.000000455 0.000005717 14 1 -0.000000844 -0.000001557 0.000002599 15 6 0.000000304 -0.000000721 -0.000006963 16 1 0.000000064 0.000001214 -0.000002317 17 1 0.000003334 0.000003360 0.000002889 18 1 -0.000003270 0.000000888 -0.000001791 19 8 0.000000635 -0.000014867 -0.000008054 20 1 0.000007966 0.000003381 0.000009064 21 8 -0.000007947 0.000005372 -0.000004084 22 8 0.000005900 -0.000010833 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016009 RMS 0.000004942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013524 RMS 0.000003208 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.01D-07 DEPred=-5.25D-08 R= 1.92D+00 Trust test= 1.92D+00 RLast= 2.55D-03 DXMaxT set to 3.29D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00255 0.00292 0.00346 0.00403 0.00446 Eigenvalues --- 0.00606 0.01067 0.03452 0.03547 0.04362 Eigenvalues --- 0.04777 0.04800 0.04915 0.05334 0.05463 Eigenvalues --- 0.05575 0.05597 0.05670 0.06868 0.07296 Eigenvalues --- 0.08532 0.08742 0.11772 0.12007 0.12465 Eigenvalues --- 0.14022 0.15915 0.15996 0.15999 0.16004 Eigenvalues --- 0.16016 0.16141 0.16230 0.16687 0.17320 Eigenvalues --- 0.21029 0.22138 0.24008 0.26490 0.28622 Eigenvalues --- 0.29189 0.29896 0.30649 0.32235 0.33754 Eigenvalues --- 0.33941 0.34031 0.34095 0.34202 0.34221 Eigenvalues --- 0.34308 0.34335 0.34348 0.34387 0.34553 Eigenvalues --- 0.34818 0.37198 0.38788 0.53786 0.56022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03280 -0.01303 -0.01154 -0.00838 0.00014 Iteration 1 RMS(Cart)= 0.00020755 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05939 R2 2.05990 0.00000 0.00000 -0.00002 -0.00002 2.05988 R3 2.05863 0.00000 0.00000 -0.00001 -0.00001 2.05862 R4 2.87601 -0.00001 -0.00001 -0.00001 -0.00002 2.87599 R5 2.90447 0.00000 0.00000 0.00001 0.00001 2.90448 R6 2.88469 0.00001 0.00000 0.00002 0.00002 2.88471 R7 2.70118 0.00001 -0.00001 0.00002 0.00002 2.70120 R8 2.06381 0.00000 0.00000 -0.00001 -0.00001 2.06380 R9 2.06581 0.00000 0.00000 -0.00001 -0.00001 2.06580 R10 2.87908 0.00000 0.00000 0.00000 -0.00001 2.87908 R11 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R12 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 R13 2.86073 0.00000 -0.00001 -0.00001 -0.00001 2.86072 R14 2.05792 0.00000 0.00000 -0.00001 -0.00001 2.05791 R15 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R16 2.73866 0.00000 0.00000 -0.00002 -0.00002 2.73864 R17 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06024 R18 2.06303 -0.00001 0.00000 -0.00002 -0.00002 2.06301 R19 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05901 R20 1.80937 -0.00001 0.00000 -0.00003 -0.00003 1.80934 R21 2.45902 -0.00001 0.00002 -0.00003 0.00000 2.45902 A1 1.89562 0.00000 0.00000 -0.00001 -0.00001 1.89562 A2 1.89089 0.00000 0.00000 0.00000 0.00000 1.89089 A3 1.92321 0.00000 0.00000 0.00000 0.00000 1.92321 A4 1.89832 0.00000 0.00000 0.00000 0.00000 1.89832 A5 1.93127 0.00000 0.00000 -0.00002 -0.00002 1.93125 A6 1.92371 0.00000 -0.00001 0.00003 0.00002 1.92373 A7 1.90633 0.00000 0.00000 -0.00003 -0.00003 1.90631 A8 1.92436 0.00000 0.00000 0.00001 0.00000 1.92437 A9 1.83833 0.00000 0.00000 -0.00005 -0.00005 1.83828 A10 1.95240 0.00000 0.00000 0.00004 0.00004 1.95243 A11 1.92149 0.00000 0.00000 0.00000 0.00000 1.92149 A12 1.91755 0.00000 0.00000 0.00002 0.00002 1.91757 A13 1.89379 0.00000 0.00000 -0.00001 0.00000 1.89379 A14 1.87672 0.00000 0.00000 -0.00001 -0.00001 1.87671 A15 2.01014 0.00001 -0.00001 0.00003 0.00002 2.01016 A16 1.86695 0.00000 0.00001 -0.00002 -0.00001 1.86694 A17 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 A18 1.89998 0.00000 0.00000 0.00000 0.00001 1.89999 A19 1.92095 0.00000 0.00001 -0.00003 -0.00002 1.92092 A20 1.94586 0.00000 0.00000 0.00000 0.00000 1.94585 A21 1.97252 0.00000 0.00000 0.00000 0.00001 1.97253 A22 1.87366 0.00000 0.00001 0.00000 0.00001 1.87368 A23 1.86463 0.00000 -0.00001 -0.00003 -0.00005 1.86458 A24 1.88175 0.00000 0.00000 0.00006 0.00006 1.88180 A25 1.95445 0.00000 -0.00001 0.00001 0.00001 1.95446 A26 1.95518 0.00000 0.00000 0.00000 -0.00001 1.95518 A27 1.94963 0.00000 0.00001 0.00005 0.00006 1.94969 A28 1.91864 0.00000 0.00000 -0.00003 -0.00003 1.91862 A29 1.86974 0.00000 0.00000 -0.00001 -0.00001 1.86974 A30 1.80909 0.00000 0.00000 -0.00003 -0.00003 1.80906 A31 1.93542 0.00000 0.00000 0.00000 0.00000 1.93542 A32 1.94750 0.00000 -0.00001 0.00003 0.00002 1.94752 A33 1.91806 0.00000 0.00000 0.00001 0.00001 1.91806 A34 1.87932 0.00000 0.00000 -0.00001 -0.00001 1.87931 A35 1.89583 0.00000 0.00000 -0.00001 -0.00001 1.89582 A36 1.88608 0.00000 0.00001 -0.00001 -0.00001 1.88607 A37 1.90241 0.00000 -0.00001 0.00001 0.00001 1.90242 A38 1.94709 0.00000 -0.00001 -0.00002 -0.00002 1.94707 D1 1.04996 0.00000 -0.00001 0.00001 0.00001 1.04997 D2 -3.08113 0.00000 -0.00001 0.00005 0.00004 -3.08109 D3 -1.01335 0.00000 -0.00001 0.00005 0.00004 -1.01330 D4 -1.04677 0.00000 -0.00001 0.00004 0.00003 -1.04675 D5 1.10533 0.00000 -0.00001 0.00007 0.00006 1.10538 D6 -3.11008 0.00000 -0.00001 0.00007 0.00006 -3.11002 D7 3.13599 0.00000 -0.00001 0.00003 0.00002 3.13601 D8 -0.99510 0.00000 -0.00001 0.00006 0.00005 -0.99505 D9 1.07268 0.00000 -0.00001 0.00007 0.00005 1.07273 D10 1.08543 0.00000 0.00002 -0.00009 -0.00006 1.08537 D11 -0.92815 0.00000 0.00002 -0.00006 -0.00004 -0.92819 D12 -3.04934 0.00000 0.00002 -0.00007 -0.00005 -3.04940 D13 -1.04993 0.00000 0.00003 -0.00010 -0.00007 -1.05000 D14 -3.06351 0.00000 0.00002 -0.00007 -0.00005 -3.06357 D15 1.09848 0.00000 0.00003 -0.00009 -0.00006 1.09842 D16 3.09593 0.00000 0.00003 -0.00016 -0.00013 3.09580 D17 1.08235 0.00000 0.00002 -0.00013 -0.00011 1.08224 D18 -1.03884 0.00000 0.00002 -0.00015 -0.00012 -1.03897 D19 -1.12722 0.00000 -0.00002 0.00005 0.00003 -1.12718 D20 3.06096 0.00000 -0.00002 0.00005 0.00003 3.06099 D21 0.96910 0.00000 -0.00002 0.00004 0.00002 0.96912 D22 0.99781 0.00000 -0.00002 0.00005 0.00002 0.99784 D23 -1.09720 0.00000 -0.00002 0.00004 0.00002 -1.09717 D24 3.09412 0.00000 -0.00002 0.00004 0.00002 3.09414 D25 3.13738 0.00000 -0.00002 0.00009 0.00007 3.13745 D26 1.04237 0.00000 -0.00002 0.00009 0.00007 1.04244 D27 -1.04949 0.00000 -0.00002 0.00008 0.00006 -1.04943 D28 -2.84692 0.00000 0.00003 0.00030 0.00033 -2.84659 D29 1.38317 0.00001 0.00003 0.00036 0.00039 1.38356 D30 -0.77458 0.00000 0.00003 0.00030 0.00032 -0.77425 D31 1.02717 0.00000 -0.00003 -0.00009 -0.00012 1.02705 D32 -1.05001 0.00000 -0.00004 -0.00007 -0.00012 -1.05013 D33 3.11023 0.00000 -0.00004 -0.00015 -0.00019 3.11004 D34 -3.11675 0.00000 -0.00003 -0.00008 -0.00011 -3.11686 D35 1.08925 0.00000 -0.00005 -0.00006 -0.00011 1.08914 D36 -1.03369 0.00000 -0.00005 -0.00014 -0.00018 -1.03387 D37 -1.08138 0.00000 -0.00003 -0.00010 -0.00012 -1.08150 D38 3.12462 0.00000 -0.00004 -0.00008 -0.00012 3.12450 D39 1.00168 0.00000 -0.00004 -0.00016 -0.00019 1.00148 D40 -3.08029 0.00000 -0.00002 -0.00011 -0.00013 -3.08042 D41 -0.91533 0.00000 -0.00003 -0.00013 -0.00016 -0.91549 D42 1.10559 0.00000 -0.00003 -0.00014 -0.00016 1.10542 D43 -0.96504 0.00000 -0.00002 -0.00016 -0.00018 -0.96522 D44 1.19992 0.00000 -0.00003 -0.00019 -0.00022 1.19970 D45 -3.06235 0.00000 -0.00003 -0.00019 -0.00022 -3.06257 D46 1.04423 0.00000 -0.00002 -0.00015 -0.00017 1.04406 D47 -3.07400 0.00000 -0.00003 -0.00018 -0.00020 -3.07420 D48 -1.05308 0.00000 -0.00003 -0.00018 -0.00020 -1.05328 D49 1.22271 0.00000 -0.00009 -0.00029 -0.00038 1.22232 D50 -0.92359 0.00000 -0.00010 -0.00033 -0.00042 -0.92401 D51 -2.95213 0.00000 -0.00009 -0.00028 -0.00037 -2.95250 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-5.868051D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.537 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4294 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5235 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5138 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9575 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6111 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3398 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1917 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7657 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6537 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2204 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2248 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2579 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.3283 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8641 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.093 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8673 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5063 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.528 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1725 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9685 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4878 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.8611 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0621 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.4893 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0171 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.353 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.8355 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.8161 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.982 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0236 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.7053 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.9301 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1285 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.6534 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8916 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5834 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8966 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6774 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6232 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0642 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.0003 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5603 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1583 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.5356 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0605 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.9756 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 63.3305 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.1944 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6788 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.0152 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4599 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 62.1908 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.1792 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -174.7146 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -60.1565 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.5264 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.9382 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.384 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.014 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.5214 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.5847 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.3803 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.5252 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.8646 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2802 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7586 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.7236 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.1315 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -163.1166 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 79.2498 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -44.3799 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 58.8526 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.1614 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.203 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.5764 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.4096 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.226 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.9586 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.0274 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 57.3919 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.4876 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.4446 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 63.3455 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.2928 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 68.7502 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -175.4597 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 59.8298 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.1272 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -60.3371 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.0559 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -52.9177 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -169.1446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.618737 -0.660897 1.833430 2 6 0 2.585915 0.251317 1.238095 3 1 0 2.228957 1.065632 1.868714 4 1 0 3.598136 0.481687 0.907812 5 6 0 1.670908 0.061956 0.036787 6 6 0 0.252769 -0.269492 0.528037 7 1 0 -0.118615 0.576064 1.110992 8 1 0 0.331342 -1.118622 1.212032 9 6 0 -0.749359 -0.610729 -0.567631 10 1 0 -0.398696 -1.472353 -1.141340 11 1 0 -0.873974 0.217060 -1.267162 12 6 0 -2.117034 -0.970728 -0.027672 13 1 0 -2.801913 -1.270561 -0.819487 14 1 0 -2.064178 -1.749731 0.732453 15 6 0 1.690518 1.308413 -0.844239 16 1 0 1.275261 2.165802 -0.314086 17 1 0 1.104849 1.166062 -1.754487 18 1 0 2.714610 1.541357 -1.134372 19 8 0 2.214165 -1.048609 -0.680647 20 1 0 1.852522 -1.054031 -1.567182 21 8 0 -2.729474 0.144033 0.666954 22 8 0 -3.075090 1.089570 -0.157536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089787 0.000000 3 H 1.770332 1.090050 0.000000 4 H 1.766774 1.089380 1.771716 0.000000 5 C 2.156112 1.521918 2.162115 2.156169 0.000000 6 C 2.730394 2.493791 2.735926 3.449634 1.536979 7 H 3.089512 2.726921 2.514939 3.723497 2.149562 8 H 2.414088 2.638278 2.967009 3.650408 2.137616 9 C 4.136626 3.889450 4.197182 4.719217 2.583703 10 H 4.314234 4.188156 4.733535 4.898158 2.832905 11 H 4.752211 4.271805 4.492435 4.979990 2.863698 12 C 5.097766 5.021283 5.160493 5.970578 3.926716 13 H 6.065732 5.964767 6.163918 6.856716 4.744991 14 H 4.932281 5.087556 5.258172 6.088659 4.209160 15 C 3.451041 2.501060 2.776504 2.718854 1.526514 16 H 3.795653 2.791475 2.623838 3.118498 2.169289 17 H 4.301486 3.462060 3.794903 3.711156 2.179021 18 H 3.696885 2.703583 3.079074 2.464555 2.156282 19 O 2.575768 2.347249 3.312021 2.603917 1.429404 20 H 3.507962 3.179839 4.054634 3.395761 1.962429 21 O 5.532805 5.347062 5.184555 6.341188 4.446033 22 O 6.280744 5.890453 5.677956 6.785016 4.859862 6 7 8 9 10 6 C 0.000000 7 H 1.092121 0.000000 8 H 1.093180 1.756312 0.000000 9 C 1.523546 2.150370 2.143145 0.000000 10 H 2.158263 3.057361 2.489265 1.092933 0.000000 11 H 2.174632 2.520926 3.063206 1.090920 1.759499 12 C 2.533083 2.771786 2.748324 1.513833 2.108215 13 H 3.485548 3.786405 3.737304 2.170666 2.433056 14 H 2.757016 3.055786 2.523254 2.171703 2.522275 15 C 2.537725 2.762648 3.459206 3.116507 3.490807 16 H 2.772241 2.549707 3.742654 3.445648 4.089334 17 H 2.827856 3.171109 3.823392 2.829081 3.098036 18 H 3.479000 3.741740 4.273296 4.117250 4.333032 19 O 2.432080 3.360268 2.670609 2.997829 2.686789 20 H 2.750391 3.703405 3.168941 2.822304 2.329016 21 O 3.013980 2.683357 3.355593 2.452493 3.363801 22 O 3.659469 3.257852 4.284345 2.910022 3.833329 11 12 13 14 15 11 H 0.000000 12 C 2.119522 0.000000 13 H 2.475960 1.089004 0.000000 14 H 3.046852 1.089692 1.783920 0.000000 15 C 2.818959 4.512063 5.180121 5.092734 0.000000 16 H 3.053712 4.628986 5.356059 5.251523 1.090237 17 H 2.248073 4.234181 4.698313 4.972871 1.091706 18 H 3.827444 5.556990 6.199844 6.095335 1.089590 19 O 3.388586 4.380836 5.022905 4.559894 2.420025 20 H 3.023155 4.258451 4.719078 4.594873 2.475890 21 O 2.681234 1.449234 2.053249 2.008296 4.814126 22 O 2.614853 2.275866 2.466379 3.142556 4.819800 16 17 18 19 20 16 H 0.000000 17 H 1.761611 0.000000 18 H 1.770460 1.765423 0.000000 19 O 3.368731 2.699719 2.676610 0.000000 20 H 3.502970 2.350087 2.768855 0.957475 0.000000 21 O 4.592155 4.648651 5.902147 5.260987 5.236545 22 O 4.484232 4.475265 5.888884 5.729021 5.555492 21 22 21 O 0.000000 22 O 1.301259 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 2.599510 -0.562068 1.872199 2 6 0 2.568904 0.318096 1.230317 3 1 0 2.207798 1.163473 1.816105 4 1 0 3.582619 0.532378 0.893846 5 6 0 1.660441 0.065686 0.035654 6 6 0 0.240067 -0.241739 0.535985 7 1 0 -0.135246 0.632355 1.072482 8 1 0 0.315892 -1.054258 1.263382 9 6 0 -0.755920 -0.640470 -0.545780 10 1 0 -0.401360 -1.530158 -1.072321 11 1 0 -0.877683 0.149874 -1.287829 12 6 0 -2.126058 -0.973823 0.004934 13 1 0 -2.806446 -1.315085 -0.773875 14 1 0 -2.076423 -1.712406 0.804597 15 6 0 1.683432 1.264937 -0.908546 16 1 0 1.264514 2.148060 -0.425620 17 1 0 1.102719 1.074950 -1.813255 18 1 0 2.708804 1.483883 -1.204992 19 8 0 2.208602 -1.079796 -0.620537 20 1 0 1.851647 -1.131522 -1.507479 21 8 0 -2.743286 0.174579 0.637770 22 8 0 -3.085508 1.075768 -0.236312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0649967 0.7424520 0.7169619 ********************************************************************** 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 -- -19.37632 -19.32399 -19.25389 -10.35503 -10.35023 Alpha occ. eigenvalues -- -10.30129 -10.28791 -10.28067 -10.27310 -1.31074 Alpha occ. eigenvalues -- -1.13183 -0.99110 -0.91301 -0.86878 -0.79845 Alpha occ. eigenvalues -- -0.78560 -0.71104 -0.66892 -0.62451 -0.61436 Alpha occ. eigenvalues -- -0.59672 -0.58541 -0.55372 -0.54151 -0.53231 Alpha occ. eigenvalues -- -0.50759 -0.49259 -0.47311 -0.46872 -0.45961 Alpha occ. eigenvalues -- -0.44555 -0.43570 -0.43222 -0.40386 -0.37146 Alpha occ. eigenvalues -- -0.36744 -0.36245 Alpha virt. eigenvalues -- 0.02730 0.03379 0.03528 0.04508 0.05015 Alpha virt. eigenvalues -- 0.05190 0.05668 0.06122 0.06701 0.07233 Alpha virt. eigenvalues -- 0.07941 0.08245 0.09640 0.09956 0.10205 Alpha virt. eigenvalues -- 0.10792 0.11271 0.11770 0.11981 0.12464 Alpha virt. eigenvalues -- 0.13045 0.13310 0.13454 0.13694 0.14188 Alpha virt. eigenvalues -- 0.14736 0.15022 0.15650 0.16170 0.16685 Alpha virt. eigenvalues -- 0.16820 0.17479 0.17799 0.18576 0.19070 Alpha virt. eigenvalues -- 0.19455 0.20207 0.20795 0.21018 0.22119 Alpha virt. eigenvalues -- 0.22316 0.22654 0.23096 0.23748 0.23930 Alpha virt. eigenvalues -- 0.24196 0.24584 0.25124 0.25492 0.25944 Alpha virt. eigenvalues -- 0.26393 0.26925 0.27260 0.28319 0.28595 Alpha virt. eigenvalues -- 0.28883 0.29212 0.29498 0.30111 0.30337 Alpha virt. eigenvalues -- 0.30846 0.31683 0.32081 0.33032 0.33392 Alpha virt. eigenvalues -- 0.33865 0.34117 0.34907 0.35201 0.35933 Alpha virt. eigenvalues -- 0.36346 0.36772 0.37012 0.37424 0.37640 Alpha virt. eigenvalues -- 0.38228 0.38435 0.39079 0.39248 0.39598 Alpha virt. eigenvalues -- 0.40255 0.40529 0.41430 0.41663 0.41719 Alpha virt. eigenvalues -- 0.42308 0.42758 0.43385 0.43802 0.43891 Alpha virt. eigenvalues -- 0.44571 0.44654 0.44989 0.45579 0.46123 Alpha virt. eigenvalues -- 0.46972 0.47434 0.48005 0.48265 0.49072 Alpha virt. eigenvalues -- 0.49287 0.49846 0.49917 0.50524 0.50926 Alpha virt. eigenvalues -- 0.51876 0.52381 0.52561 0.53059 0.53486 Alpha virt. eigenvalues -- 0.54161 0.54997 0.55244 0.55622 0.56302 Alpha virt. eigenvalues -- 0.56897 0.57065 0.57474 0.57785 0.58680 Alpha virt. eigenvalues -- 0.59736 0.60020 0.60433 0.61004 0.61339 Alpha virt. eigenvalues -- 0.61691 0.61895 0.62758 0.63604 0.64621 Alpha virt. eigenvalues -- 0.65109 0.65675 0.66714 0.67425 0.68047 Alpha virt. eigenvalues -- 0.69423 0.69802 0.70237 0.71560 0.71875 Alpha virt. eigenvalues -- 0.72785 0.73189 0.74104 0.74284 0.74910 Alpha virt. eigenvalues -- 0.75502 0.76034 0.76203 0.77329 0.77732 Alpha virt. eigenvalues -- 0.79044 0.79222 0.79652 0.79954 0.80742 Alpha virt. eigenvalues -- 0.81267 0.81822 0.82233 0.82578 0.83012 Alpha virt. eigenvalues -- 0.84137 0.84781 0.85331 0.85571 0.86255 Alpha virt. eigenvalues -- 0.86889 0.86999 0.87224 0.88518 0.89221 Alpha virt. eigenvalues -- 0.89432 0.90085 0.90981 0.91692 0.92444 Alpha virt. eigenvalues -- 0.92676 0.93187 0.93698 0.94307 0.94868 Alpha virt. eigenvalues -- 0.95649 0.96433 0.96957 0.97319 0.98004 Alpha virt. eigenvalues -- 0.98489 0.98978 0.99930 1.00554 1.01039 Alpha virt. eigenvalues -- 1.01936 1.02364 1.02651 1.03585 1.04272 Alpha virt. eigenvalues -- 1.04937 1.05253 1.05964 1.06308 1.06903 Alpha virt. eigenvalues -- 1.07586 1.08430 1.08938 1.10111 1.10391 Alpha virt. eigenvalues -- 1.10666 1.11023 1.11446 1.12090 1.13046 Alpha virt. eigenvalues -- 1.13513 1.14467 1.14856 1.15360 1.16983 Alpha virt. eigenvalues -- 1.17482 1.17926 1.18528 1.18923 1.19512 Alpha virt. eigenvalues -- 1.20493 1.21299 1.22039 1.22761 1.23222 Alpha virt. eigenvalues -- 1.24002 1.24462 1.25970 1.26322 1.27110 Alpha virt. eigenvalues -- 1.27851 1.28431 1.29249 1.30361 1.30497 Alpha virt. eigenvalues -- 1.31191 1.32751 1.33576 1.33864 1.34746 Alpha virt. eigenvalues -- 1.35291 1.36182 1.36904 1.37303 1.38232 Alpha virt. eigenvalues -- 1.39183 1.39941 1.40604 1.41083 1.42281 Alpha virt. eigenvalues -- 1.43153 1.43783 1.44767 1.46004 1.46803 Alpha virt. eigenvalues -- 1.47037 1.47628 1.48444 1.49247 1.49652 Alpha virt. eigenvalues -- 1.50697 1.51169 1.52247 1.52538 1.53280 Alpha virt. eigenvalues -- 1.53828 1.54191 1.54890 1.55512 1.56737 Alpha virt. eigenvalues -- 1.56817 1.57952 1.58424 1.59141 1.60007 Alpha virt. eigenvalues -- 1.60048 1.60453 1.61918 1.62107 1.63108 Alpha virt. eigenvalues -- 1.63391 1.63620 1.64386 1.65006 1.65751 Alpha virt. eigenvalues -- 1.66119 1.66862 1.67698 1.68239 1.68614 Alpha virt. eigenvalues -- 1.69417 1.70349 1.70939 1.71131 1.71942 Alpha virt. eigenvalues -- 1.73326 1.74098 1.75285 1.75988 1.76589 Alpha virt. eigenvalues -- 1.77098 1.77955 1.78619 1.79307 1.80658 Alpha virt. eigenvalues -- 1.81510 1.81730 1.82633 1.83019 1.84042 Alpha virt. eigenvalues -- 1.84262 1.84977 1.85505 1.87014 1.88374 Alpha virt. eigenvalues -- 1.89240 1.89774 1.90238 1.91471 1.92481 Alpha virt. eigenvalues -- 1.93626 1.94867 1.95388 1.96792 1.97057 Alpha virt. eigenvalues -- 1.97651 1.98481 1.99577 2.00479 2.01572 Alpha virt. eigenvalues -- 2.02947 2.03095 2.04084 2.04594 2.05506 Alpha virt. eigenvalues -- 2.06257 2.06911 2.07859 2.09043 2.09590 Alpha virt. eigenvalues -- 2.11095 2.12175 2.13214 2.14231 2.15236 Alpha virt. eigenvalues -- 2.15846 2.16944 2.17369 2.17840 2.18426 Alpha virt. eigenvalues -- 2.19156 2.19617 2.21173 2.21678 2.22743 Alpha virt. eigenvalues -- 2.23657 2.24393 2.26841 2.27487 2.28435 Alpha virt. eigenvalues -- 2.29455 2.30415 2.31074 2.32029 2.33817 Alpha virt. eigenvalues -- 2.35200 2.36233 2.37010 2.38968 2.39418 Alpha virt. eigenvalues -- 2.41654 2.43675 2.44437 2.45153 2.46132 Alpha virt. eigenvalues -- 2.46484 2.48656 2.49649 2.50609 2.52797 Alpha virt. eigenvalues -- 2.55397 2.56058 2.58868 2.58963 2.59145 Alpha virt. eigenvalues -- 2.63402 2.64990 2.65220 2.67999 2.68997 Alpha virt. eigenvalues -- 2.71350 2.73054 2.73560 2.76279 2.78159 Alpha virt. eigenvalues -- 2.78887 2.82601 2.82981 2.87131 2.89073 Alpha virt. eigenvalues -- 2.90059 2.90950 2.93815 2.94439 2.96791 Alpha virt. eigenvalues -- 2.97336 3.00789 3.02329 3.04119 3.05755 Alpha virt. eigenvalues -- 3.06491 3.09787 3.12947 3.13936 3.18114 Alpha virt. eigenvalues -- 3.19399 3.24307 3.25620 3.27515 3.29960 Alpha virt. eigenvalues -- 3.32106 3.32932 3.34019 3.34478 3.34754 Alpha virt. eigenvalues -- 3.37175 3.37749 3.40637 3.42316 3.43068 Alpha virt. eigenvalues -- 3.44522 3.44828 3.45542 3.47958 3.48886 Alpha virt. eigenvalues -- 3.49248 3.49974 3.51861 3.53048 3.53309 Alpha virt. eigenvalues -- 3.54628 3.55528 3.56755 3.56852 3.58435 Alpha virt. eigenvalues -- 3.59858 3.60966 3.61584 3.62244 3.63823 Alpha virt. eigenvalues -- 3.63956 3.66607 3.66682 3.68043 3.69497 Alpha virt. eigenvalues -- 3.69973 3.71815 3.73212 3.73962 3.74305 Alpha virt. eigenvalues -- 3.74975 3.76178 3.76674 3.77661 3.79299 Alpha virt. eigenvalues -- 3.80734 3.81556 3.82151 3.83241 3.84161 Alpha virt. eigenvalues -- 3.85111 3.85994 3.88549 3.89562 3.90843 Alpha virt. eigenvalues -- 3.91918 3.92237 3.94644 3.95522 3.95758 Alpha virt. eigenvalues -- 3.96753 3.98007 3.99891 4.01480 4.02646 Alpha virt. eigenvalues -- 4.03705 4.04865 4.06566 4.07755 4.08363 Alpha virt. eigenvalues -- 4.09065 4.10055 4.11217 4.11529 4.13598 Alpha virt. eigenvalues -- 4.15018 4.15866 4.16607 4.18524 4.19661 Alpha virt. eigenvalues -- 4.21054 4.23101 4.24046 4.25167 4.25959 Alpha virt. eigenvalues -- 4.28070 4.28378 4.30665 4.31998 4.33100 Alpha virt. eigenvalues -- 4.33337 4.35478 4.36459 4.39885 4.41164 Alpha virt. eigenvalues -- 4.41737 4.42814 4.43218 4.45351 4.46399 Alpha virt. eigenvalues -- 4.47571 4.50775 4.51536 4.52225 4.53049 Alpha virt. eigenvalues -- 4.53777 4.55467 4.57500 4.59002 4.60189 Alpha virt. eigenvalues -- 4.61406 4.62467 4.64019 4.64192 4.66333 Alpha virt. eigenvalues -- 4.67192 4.69039 4.71390 4.73437 4.73908 Alpha virt. eigenvalues -- 4.75400 4.76331 4.77135 4.78741 4.80180 Alpha virt. eigenvalues -- 4.81464 4.82514 4.84198 4.86864 4.88805 Alpha virt. eigenvalues -- 4.89842 4.90575 4.91909 4.94562 4.96412 Alpha virt. eigenvalues -- 4.97784 4.99824 5.01555 5.02329 5.04014 Alpha virt. eigenvalues -- 5.04930 5.06620 5.08371 5.08611 5.11759 Alpha virt. eigenvalues -- 5.12341 5.13691 5.14643 5.15401 5.15974 Alpha virt. eigenvalues -- 5.17353 5.18548 5.20140 5.21760 5.22605 Alpha virt. eigenvalues -- 5.24783 5.26322 5.27495 5.29573 5.29693 Alpha virt. eigenvalues -- 5.32103 5.33503 5.36189 5.36750 5.38330 Alpha virt. eigenvalues -- 5.38601 5.40671 5.41641 5.42168 5.44375 Alpha virt. eigenvalues -- 5.47649 5.49352 5.51451 5.52334 5.53661 Alpha virt. eigenvalues -- 5.58297 5.59693 5.61146 5.63467 5.65735 Alpha virt. eigenvalues -- 5.68133 5.69904 5.70991 5.73145 5.79709 Alpha virt. eigenvalues -- 5.80945 5.83886 5.86759 5.87559 5.88252 Alpha virt. eigenvalues -- 5.90787 5.91769 5.94129 5.95878 5.97171 Alpha virt. eigenvalues -- 6.00334 6.01925 6.04696 6.07410 6.10835 Alpha virt. eigenvalues -- 6.12664 6.16669 6.18298 6.20341 6.23687 Alpha virt. eigenvalues -- 6.24997 6.34431 6.39334 6.41313 6.47595 Alpha virt. eigenvalues -- 6.49657 6.53647 6.57849 6.59495 6.59884 Alpha virt. eigenvalues -- 6.62676 6.63865 6.66733 6.68210 6.68942 Alpha virt. eigenvalues -- 6.71183 6.75851 6.76706 6.77612 6.79687 Alpha virt. eigenvalues -- 6.81953 6.87430 6.92122 6.96648 7.06145 Alpha virt. eigenvalues -- 7.07621 7.12147 7.16114 7.17897 7.23216 Alpha virt. eigenvalues -- 7.23729 7.26921 7.33348 7.41324 7.43270 Alpha virt. eigenvalues -- 7.54582 7.67012 7.75812 7.92242 7.96723 Alpha virt. eigenvalues -- 8.24145 8.34944 13.25254 14.81721 16.74015 Alpha virt. eigenvalues -- 17.26729 17.56943 17.83790 18.16788 18.31577 Alpha virt. eigenvalues -- 19.39808 Beta occ. eigenvalues -- -19.36743 -19.30721 -19.25388 -10.35538 -10.35023 Beta occ. eigenvalues -- -10.30101 -10.28792 -10.28067 -10.27310 -1.28241 Beta occ. eigenvalues -- -1.13182 -0.96295 -0.90869 -0.86233 -0.79839 Beta occ. eigenvalues -- -0.78007 -0.70496 -0.66807 -0.61089 -0.60287 Beta occ. eigenvalues -- -0.58451 -0.57059 -0.53988 -0.53125 -0.53079 Beta occ. eigenvalues -- -0.50311 -0.47323 -0.47074 -0.46219 -0.45559 Beta occ. eigenvalues -- -0.44349 -0.43495 -0.42631 -0.40334 -0.36340 Beta occ. eigenvalues -- -0.35185 Beta virt. eigenvalues -- -0.03460 0.02781 0.03418 0.03529 0.04549 Beta virt. eigenvalues -- 0.05048 0.05221 0.05688 0.06152 0.06749 Beta virt. eigenvalues -- 0.07262 0.07958 0.08262 0.09654 0.10013 Beta virt. eigenvalues -- 0.10294 0.10819 0.11302 0.11793 0.12022 Beta virt. eigenvalues -- 0.12517 0.13063 0.13331 0.13470 0.13734 Beta virt. eigenvalues -- 0.14210 0.14757 0.15149 0.15848 0.16241 Beta virt. eigenvalues -- 0.16717 0.16952 0.17515 0.17967 0.18660 Beta virt. eigenvalues -- 0.19139 0.19534 0.20203 0.20891 0.21104 Beta virt. eigenvalues -- 0.22193 0.22469 0.22988 0.23178 0.23803 Beta virt. eigenvalues -- 0.24009 0.24296 0.24745 0.25441 0.25556 Beta virt. eigenvalues -- 0.26079 0.26413 0.26976 0.27385 0.28383 Beta virt. eigenvalues -- 0.28721 0.29042 0.29394 0.29762 0.30125 Beta virt. eigenvalues -- 0.30366 0.30892 0.31711 0.32113 0.33137 Beta virt. eigenvalues -- 0.33434 0.33893 0.34147 0.34952 0.35239 Beta virt. eigenvalues -- 0.35955 0.36423 0.36800 0.37070 0.37444 Beta virt. eigenvalues -- 0.37659 0.38233 0.38467 0.39111 0.39279 Beta virt. eigenvalues -- 0.39610 0.40283 0.40564 0.41498 0.41673 Beta virt. eigenvalues -- 0.41754 0.42342 0.42780 0.43393 0.43828 Beta virt. eigenvalues -- 0.43919 0.44587 0.44712 0.45009 0.45609 Beta virt. eigenvalues -- 0.46161 0.47074 0.47495 0.48020 0.48295 Beta virt. eigenvalues -- 0.49081 0.49326 0.49901 0.49924 0.50538 Beta virt. eigenvalues -- 0.50958 0.51913 0.52433 0.52591 0.53075 Beta virt. eigenvalues -- 0.53545 0.54178 0.55024 0.55265 0.55666 Beta virt. eigenvalues -- 0.56302 0.56941 0.57094 0.57484 0.57850 Beta virt. eigenvalues -- 0.58698 0.59761 0.60120 0.60476 0.61026 Beta virt. eigenvalues -- 0.61398 0.61754 0.61985 0.62793 0.63645 Beta virt. eigenvalues -- 0.64639 0.65175 0.65715 0.66795 0.67430 Beta virt. eigenvalues -- 0.68080 0.69488 0.69863 0.70247 0.71582 Beta virt. eigenvalues -- 0.71983 0.72859 0.73250 0.74183 0.74314 Beta virt. eigenvalues -- 0.75102 0.75547 0.76105 0.76315 0.77366 Beta virt. eigenvalues -- 0.77854 0.79105 0.79277 0.79736 0.80342 Beta virt. eigenvalues -- 0.80808 0.81373 0.81856 0.82335 0.82611 Beta virt. eigenvalues -- 0.83077 0.84191 0.84845 0.85461 0.85634 Beta virt. eigenvalues -- 0.86333 0.86943 0.87146 0.87250 0.88629 Beta virt. eigenvalues -- 0.89261 0.89456 0.90156 0.91037 0.91756 Beta virt. eigenvalues -- 0.92509 0.92823 0.93233 0.93925 0.94363 Beta virt. eigenvalues -- 0.94904 0.95759 0.96494 0.96968 0.97469 Beta virt. eigenvalues -- 0.98064 0.98526 0.99134 1.00033 1.00599 Beta virt. eigenvalues -- 1.01172 1.02030 1.02482 1.02723 1.03640 Beta virt. eigenvalues -- 1.04308 1.05031 1.05349 1.06055 1.06337 Beta virt. eigenvalues -- 1.06927 1.07670 1.08456 1.09014 1.10149 Beta virt. eigenvalues -- 1.10455 1.10694 1.11077 1.11578 1.12152 Beta virt. eigenvalues -- 1.13073 1.13538 1.14508 1.14863 1.15378 Beta virt. eigenvalues -- 1.17016 1.17498 1.17949 1.18670 1.18934 Beta virt. eigenvalues -- 1.19562 1.20501 1.21369 1.22063 1.22792 Beta virt. eigenvalues -- 1.23360 1.24137 1.24510 1.25977 1.26391 Beta virt. eigenvalues -- 1.27148 1.27900 1.28470 1.29266 1.30396 Beta virt. eigenvalues -- 1.30545 1.31202 1.32774 1.33674 1.34010 Beta virt. eigenvalues -- 1.34792 1.35311 1.36244 1.37003 1.37313 Beta virt. eigenvalues -- 1.38261 1.39201 1.40036 1.40623 1.41132 Beta virt. eigenvalues -- 1.42343 1.43191 1.43823 1.44864 1.46047 Beta virt. eigenvalues -- 1.46851 1.47305 1.47708 1.48491 1.49267 Beta virt. eigenvalues -- 1.49727 1.50756 1.51197 1.52307 1.52606 Beta virt. eigenvalues -- 1.53319 1.53887 1.54226 1.54964 1.55565 Beta virt. eigenvalues -- 1.56834 1.56907 1.58001 1.58463 1.59209 Beta virt. eigenvalues -- 1.60154 1.60190 1.60486 1.61950 1.62176 Beta virt. eigenvalues -- 1.63145 1.63546 1.63634 1.64459 1.65042 Beta virt. eigenvalues -- 1.65839 1.66172 1.66878 1.67749 1.68263 Beta virt. eigenvalues -- 1.68658 1.69471 1.70401 1.71067 1.71170 Beta virt. eigenvalues -- 1.72027 1.73393 1.74144 1.75333 1.76059 Beta virt. eigenvalues -- 1.76627 1.77164 1.77984 1.78654 1.79379 Beta virt. eigenvalues -- 1.80764 1.81549 1.81802 1.82673 1.83093 Beta virt. eigenvalues -- 1.84080 1.84413 1.85081 1.85630 1.87134 Beta virt. eigenvalues -- 1.88436 1.89275 1.90012 1.90304 1.91575 Beta virt. eigenvalues -- 1.92595 1.93691 1.95207 1.95431 1.97024 Beta virt. eigenvalues -- 1.97126 1.97843 1.98549 1.99697 2.00691 Beta virt. eigenvalues -- 2.01607 2.03051 2.03201 2.04207 2.04781 Beta virt. eigenvalues -- 2.05837 2.06566 2.07200 2.08050 2.09259 Beta virt. eigenvalues -- 2.09768 2.11187 2.12537 2.13408 2.14417 Beta virt. eigenvalues -- 2.15389 2.15951 2.17105 2.17653 2.18235 Beta virt. eigenvalues -- 2.18896 2.19506 2.20330 2.21360 2.22058 Beta virt. eigenvalues -- 2.23142 2.23863 2.24924 2.27300 2.27684 Beta virt. eigenvalues -- 2.28823 2.30134 2.30853 2.31272 2.32127 Beta virt. eigenvalues -- 2.33986 2.35338 2.36423 2.37257 2.39376 Beta virt. eigenvalues -- 2.39645 2.41752 2.44038 2.44739 2.45210 Beta virt. eigenvalues -- 2.46375 2.46778 2.49012 2.49772 2.50784 Beta virt. eigenvalues -- 2.53037 2.55470 2.56398 2.58999 2.59172 Beta virt. eigenvalues -- 2.59507 2.63689 2.65120 2.65619 2.68309 Beta virt. eigenvalues -- 2.69202 2.71416 2.73277 2.73816 2.76470 Beta virt. eigenvalues -- 2.78408 2.79061 2.82942 2.83148 2.87277 Beta virt. eigenvalues -- 2.89443 2.90271 2.91399 2.94164 2.94666 Beta virt. eigenvalues -- 2.97257 2.97647 3.00906 3.02482 3.04274 Beta virt. eigenvalues -- 3.05819 3.06530 3.09855 3.13043 3.14303 Beta virt. eigenvalues -- 3.18989 3.19833 3.24489 3.25672 3.27621 Beta virt. eigenvalues -- 3.30090 3.32133 3.33138 3.34169 3.34790 Beta virt. eigenvalues -- 3.35099 3.37333 3.37908 3.40679 3.42409 Beta virt. eigenvalues -- 3.43269 3.44559 3.44860 3.45866 3.48089 Beta virt. eigenvalues -- 3.48951 3.49370 3.50037 3.51926 3.53065 Beta virt. eigenvalues -- 3.53357 3.54642 3.55624 3.56760 3.56870 Beta virt. eigenvalues -- 3.58526 3.59906 3.61011 3.61610 3.62329 Beta virt. eigenvalues -- 3.63865 3.63999 3.66638 3.66717 3.68119 Beta virt. eigenvalues -- 3.69520 3.70005 3.71836 3.73275 3.73979 Beta virt. eigenvalues -- 3.74351 3.74993 3.76205 3.76712 3.77795 Beta virt. eigenvalues -- 3.79326 3.80776 3.81580 3.82166 3.83292 Beta virt. eigenvalues -- 3.84214 3.85169 3.86046 3.88576 3.89622 Beta virt. eigenvalues -- 3.90865 3.92005 3.92320 3.94676 3.95574 Beta virt. eigenvalues -- 3.95784 3.96803 3.98164 3.99944 4.01539 Beta virt. eigenvalues -- 4.02744 4.03747 4.04912 4.06767 4.07808 Beta virt. eigenvalues -- 4.08501 4.09127 4.10155 4.11266 4.11643 Beta virt. eigenvalues -- 4.13730 4.15142 4.15999 4.16645 4.18672 Beta virt. eigenvalues -- 4.19857 4.21393 4.23150 4.24296 4.25273 Beta virt. eigenvalues -- 4.26065 4.28166 4.28473 4.30825 4.32097 Beta virt. eigenvalues -- 4.33306 4.33828 4.35654 4.36770 4.40520 Beta virt. eigenvalues -- 4.41449 4.41950 4.42940 4.43602 4.45376 Beta virt. eigenvalues -- 4.46642 4.48019 4.51148 4.51754 4.52664 Beta virt. eigenvalues -- 4.53257 4.53899 4.55510 4.57605 4.59022 Beta virt. eigenvalues -- 4.60365 4.61512 4.62582 4.64170 4.64405 Beta virt. eigenvalues -- 4.66509 4.67496 4.69768 4.71580 4.73462 Beta virt. eigenvalues -- 4.74210 4.75508 4.76403 4.77237 4.78830 Beta virt. eigenvalues -- 4.80600 4.81512 4.83071 4.84468 4.86894 Beta virt. eigenvalues -- 4.88842 4.89882 4.90749 4.91956 4.94648 Beta virt. eigenvalues -- 4.96688 4.97861 4.99907 5.01579 5.02390 Beta virt. eigenvalues -- 5.04140 5.04983 5.06702 5.08396 5.08673 Beta virt. eigenvalues -- 5.11830 5.12390 5.13821 5.14666 5.15497 Beta virt. eigenvalues -- 5.15984 5.17380 5.18584 5.20183 5.21788 Beta virt. eigenvalues -- 5.22659 5.24845 5.26388 5.27557 5.29603 Beta virt. eigenvalues -- 5.29726 5.32122 5.33540 5.36249 5.36790 Beta virt. eigenvalues -- 5.38366 5.38676 5.40718 5.41653 5.42208 Beta virt. eigenvalues -- 5.44402 5.47668 5.49388 5.51543 5.52372 Beta virt. eigenvalues -- 5.53710 5.58328 5.59717 5.61304 5.63559 Beta virt. eigenvalues -- 5.65787 5.68356 5.69964 5.71262 5.73305 Beta virt. eigenvalues -- 5.79860 5.81160 5.84290 5.87259 5.87758 Beta virt. eigenvalues -- 5.88378 5.91316 5.92069 5.95276 5.96083 Beta virt. eigenvalues -- 5.97351 6.00642 6.02083 6.05469 6.07725 Beta virt. eigenvalues -- 6.10962 6.12909 6.17352 6.18724 6.23269 Beta virt. eigenvalues -- 6.25098 6.28936 6.35981 6.39517 6.43384 Beta virt. eigenvalues -- 6.49519 6.50387 6.54734 6.57915 6.59943 Beta virt. eigenvalues -- 6.61418 6.63562 6.63937 6.68021 6.68960 Beta virt. eigenvalues -- 6.69891 6.71469 6.76997 6.78716 6.81466 Beta virt. eigenvalues -- 6.82529 6.83881 6.88904 6.95881 6.99469 Beta virt. eigenvalues -- 7.06191 7.07737 7.16255 7.17836 7.18153 Beta virt. eigenvalues -- 7.23809 7.24719 7.29237 7.34746 7.41531 Beta virt. eigenvalues -- 7.46278 7.54599 7.67021 7.76821 7.93527 Beta virt. eigenvalues -- 7.96743 8.25190 8.34946 13.28158 14.83118 Beta virt. eigenvalues -- 16.74016 17.26732 17.56957 17.83786 18.16790 Beta virt. eigenvalues -- 18.31583 19.39811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.440547 0.475649 0.017453 -0.011850 -0.056608 -0.041621 2 C 0.475649 7.011871 0.449053 0.412335 -0.693211 0.031864 3 H 0.017453 0.449053 0.369597 -0.013380 -0.096558 0.010386 4 H -0.011850 0.412335 -0.013380 0.406208 -0.014432 -0.007719 5 C -0.056608 -0.693211 -0.096558 -0.014432 6.117596 -0.467609 6 C -0.041621 0.031864 0.010386 -0.007719 -0.467609 6.496436 7 H -0.000950 -0.003544 -0.006811 0.004294 0.035959 0.264152 8 H -0.066998 -0.132121 -0.011427 -0.003983 -0.059135 0.332358 9 C 0.009704 0.005396 0.002804 0.002897 0.037409 -0.012339 10 H 0.005450 0.016042 0.001051 0.000065 -0.009852 -0.050950 11 H 0.001659 0.001650 0.002001 -0.000974 0.006413 -0.025996 12 C -0.002162 -0.017673 0.000011 0.000076 -0.076015 0.053166 13 H -0.000200 0.000369 0.000068 0.000033 0.003031 0.008183 14 H 0.000020 -0.000397 -0.000508 0.000215 -0.013399 -0.005704 15 C -0.000991 -0.062724 -0.013852 -0.017734 -0.173723 -0.088691 16 H -0.004424 -0.039104 -0.003631 0.000003 0.025394 -0.019279 17 H -0.000514 0.015307 -0.001332 0.000328 -0.069205 -0.049850 18 H -0.002728 -0.015822 -0.001898 -0.008406 -0.075672 0.027490 19 O 0.018153 0.016997 0.006299 -0.000629 -0.752638 0.328074 20 H -0.009056 -0.061267 -0.002977 -0.000833 0.088851 -0.050594 21 O 0.000334 0.001074 -0.000450 0.000036 -0.002526 0.002494 22 O 0.000000 -0.000453 0.000348 0.000011 -0.001264 0.000366 7 8 9 10 11 12 1 H -0.000950 -0.066998 0.009704 0.005450 0.001659 -0.002162 2 C -0.003544 -0.132121 0.005396 0.016042 0.001650 -0.017673 3 H -0.006811 -0.011427 0.002804 0.001051 0.002001 0.000011 4 H 0.004294 -0.003983 0.002897 0.000065 -0.000974 0.000076 5 C 0.035959 -0.059135 0.037409 -0.009852 0.006413 -0.076015 6 C 0.264152 0.332358 -0.012339 -0.050950 -0.025996 0.053166 7 H 0.583452 -0.091858 -0.007961 0.044644 -0.056945 -0.038957 8 H -0.091858 0.843866 -0.194413 -0.134934 0.016064 0.079983 9 C -0.007961 -0.194413 6.088447 0.511897 0.352786 -0.281563 10 H 0.044644 -0.134934 0.511897 0.803563 -0.158511 -0.192258 11 H -0.056945 0.016064 0.352786 -0.158511 0.627940 0.026779 12 C -0.038957 0.079983 -0.281563 -0.192258 0.026779 6.084815 13 H -0.002228 0.013505 -0.046371 -0.012086 -0.018434 0.372837 14 H -0.012902 0.001219 -0.042204 -0.023800 0.004948 0.376432 15 C -0.021639 0.042905 -0.033159 -0.005476 -0.006968 0.004555 16 H -0.007370 0.009653 -0.001922 -0.001714 -0.001300 0.003686 17 H 0.003498 0.004692 0.001252 -0.012454 -0.012444 0.006012 18 H -0.003144 0.005496 -0.002788 -0.001504 0.003196 0.000274 19 O -0.000053 -0.010332 -0.000858 -0.001715 0.006013 0.003495 20 H -0.004715 0.029708 0.018719 -0.041576 0.004739 0.005153 21 O -0.015753 -0.027335 0.032894 0.004841 0.000453 -0.061773 22 O 0.014407 -0.009862 -0.002339 0.030803 -0.044044 -0.061673 13 14 15 16 17 18 1 H -0.000200 0.000020 -0.000991 -0.004424 -0.000514 -0.002728 2 C 0.000369 -0.000397 -0.062724 -0.039104 0.015307 -0.015822 3 H 0.000068 -0.000508 -0.013852 -0.003631 -0.001332 -0.001898 4 H 0.000033 0.000215 -0.017734 0.000003 0.000328 -0.008406 5 C 0.003031 -0.013399 -0.173723 0.025394 -0.069205 -0.075672 6 C 0.008183 -0.005704 -0.088691 -0.019279 -0.049850 0.027490 7 H -0.002228 -0.012902 -0.021639 -0.007370 0.003498 -0.003144 8 H 0.013505 0.001219 0.042905 0.009653 0.004692 0.005496 9 C -0.046371 -0.042204 -0.033159 -0.001922 0.001252 -0.002788 10 H -0.012086 -0.023800 -0.005476 -0.001714 -0.012454 -0.001504 11 H -0.018434 0.004948 -0.006968 -0.001300 -0.012444 0.003196 12 C 0.372837 0.376432 0.004555 0.003686 0.006012 0.000274 13 H 0.457055 -0.045188 0.000505 0.000346 0.000598 -0.000008 14 H -0.045188 0.443879 0.002045 0.000221 0.001918 -0.000199 15 C 0.000505 0.002045 6.441804 0.406312 0.374589 0.470273 16 H 0.000346 0.000221 0.406312 0.362912 0.001084 -0.006208 17 H 0.000598 0.001918 0.374589 0.001084 0.394026 -0.004606 18 H -0.000008 -0.000199 0.470273 -0.006208 -0.004606 0.415394 19 O 0.001326 0.000596 0.043763 -0.000532 0.002869 -0.003374 20 H 0.000585 -0.000079 0.017110 -0.002446 0.022475 0.000960 21 O -0.074709 0.080884 -0.002552 -0.001316 -0.001746 0.000384 22 O 0.023175 0.002142 0.001034 -0.000048 -0.000099 -0.000452 19 20 21 22 1 H 0.018153 -0.009056 0.000334 0.000000 2 C 0.016997 -0.061267 0.001074 -0.000453 3 H 0.006299 -0.002977 -0.000450 0.000348 4 H -0.000629 -0.000833 0.000036 0.000011 5 C -0.752638 0.088851 -0.002526 -0.001264 6 C 0.328074 -0.050594 0.002494 0.000366 7 H -0.000053 -0.004715 -0.015753 0.014407 8 H -0.010332 0.029708 -0.027335 -0.009862 9 C -0.000858 0.018719 0.032894 -0.002339 10 H -0.001715 -0.041576 0.004841 0.030803 11 H 0.006013 0.004739 0.000453 -0.044044 12 C 0.003495 0.005153 -0.061773 -0.061673 13 H 0.001326 0.000585 -0.074709 0.023175 14 H 0.000596 -0.000079 0.080884 0.002142 15 C 0.043763 0.017110 -0.002552 0.001034 16 H -0.000532 -0.002446 -0.001316 -0.000048 17 H 0.002869 0.022475 -0.001746 -0.000099 18 H -0.003374 0.000960 0.000384 -0.000452 19 O 9.158933 0.100451 -0.000884 -0.000255 20 H 0.100451 0.752675 -0.000709 -0.000451 21 O -0.000884 -0.000709 8.547347 -0.296622 22 O -0.000255 -0.000451 -0.296622 8.696147 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004360 -0.001476 -0.000370 0.000502 0.004048 -0.002771 2 C -0.001476 0.002677 -0.000440 0.001104 -0.006336 0.002909 3 H -0.000370 -0.000440 0.000602 0.000122 0.002350 -0.001986 4 H 0.000502 0.001104 0.000122 0.000062 -0.001324 0.000843 5 C 0.004048 -0.006336 0.002350 -0.001324 0.025555 -0.020903 6 C -0.002771 0.002909 -0.001986 0.000843 -0.020903 0.015761 7 H -0.000148 -0.001682 0.000984 0.000027 0.013470 -0.013222 8 H 0.002860 0.003219 -0.000717 -0.000291 -0.013059 0.020586 9 C -0.000228 -0.000431 -0.000341 0.000121 -0.002914 0.001948 10 H -0.000322 -0.001358 0.000235 0.000055 0.015032 -0.025641 11 H 0.000083 0.000416 -0.000404 0.000026 -0.011759 0.015407 12 C -0.000152 -0.000151 0.000020 0.000019 -0.000665 0.006849 13 H -0.000027 0.000004 0.000065 -0.000005 -0.000322 -0.002614 14 H 0.000023 -0.000073 0.000060 -0.000020 -0.000947 0.000071 15 C 0.001442 0.000178 0.000197 -0.000806 -0.002483 0.001399 16 H 0.000168 -0.000833 0.000524 -0.000029 0.007645 -0.005104 17 H 0.000212 -0.000208 0.000404 -0.000073 0.003841 -0.001227 18 H 0.000131 0.001356 -0.000966 -0.000188 -0.010557 0.007017 19 O 0.000522 0.000556 -0.000291 -0.000270 -0.003775 0.003350 20 H -0.000016 0.000324 0.000107 0.000091 0.001392 -0.000161 21 O 0.000045 0.000369 -0.000347 0.000007 -0.004460 0.002357 22 O -0.000058 -0.000053 0.000111 0.000018 0.004259 0.001683 7 8 9 10 11 12 1 H -0.000148 0.002860 -0.000228 -0.000322 0.000083 -0.000152 2 C -0.001682 0.003219 -0.000431 -0.001358 0.000416 -0.000151 3 H 0.000984 -0.000717 -0.000341 0.000235 -0.000404 0.000020 4 H 0.000027 -0.000291 0.000121 0.000055 0.000026 0.000019 5 C 0.013470 -0.013059 -0.002914 0.015032 -0.011759 -0.000665 6 C -0.013222 0.020586 0.001948 -0.025641 0.015407 0.006849 7 H 0.007377 -0.006980 0.000619 0.009715 -0.010228 0.002822 8 H -0.006980 -0.005910 0.005494 -0.009070 0.007643 -0.000180 9 C 0.000619 0.005494 0.057491 -0.032077 -0.005035 -0.017422 10 H 0.009715 -0.009070 -0.032077 0.120654 -0.064684 -0.015141 11 H -0.010228 0.007643 -0.005035 -0.064684 0.053705 0.005903 12 C 0.002822 -0.000180 -0.017422 -0.015141 0.005903 -0.020986 13 H 0.000254 -0.001505 0.004525 0.001280 0.002072 0.010755 14 H 0.001070 -0.002107 0.000266 -0.005844 0.003556 0.010053 15 C 0.000101 -0.003165 0.001923 0.004098 -0.000017 -0.001447 16 H 0.002517 -0.001643 0.000341 0.001930 -0.002206 0.000394 17 H 0.000751 -0.001388 0.002068 0.001448 0.001254 -0.000299 18 H -0.001653 0.001463 -0.000209 -0.002471 0.002067 -0.000354 19 O -0.001002 0.000807 0.002104 -0.003029 0.002361 -0.000372 20 H 0.000430 -0.000927 -0.000211 0.001493 -0.000873 -0.000114 21 O -0.011739 0.006525 0.005991 -0.008485 0.012090 -0.004383 22 O 0.005483 -0.000694 -0.000072 0.004961 -0.016693 0.010242 13 14 15 16 17 18 1 H -0.000027 0.000023 0.001442 0.000168 0.000212 0.000131 2 C 0.000004 -0.000073 0.000178 -0.000833 -0.000208 0.001356 3 H 0.000065 0.000060 0.000197 0.000524 0.000404 -0.000966 4 H -0.000005 -0.000020 -0.000806 -0.000029 -0.000073 -0.000188 5 C -0.000322 -0.000947 -0.002483 0.007645 0.003841 -0.010557 6 C -0.002614 0.000071 0.001399 -0.005104 -0.001227 0.007017 7 H 0.000254 0.001070 0.000101 0.002517 0.000751 -0.001653 8 H -0.001505 -0.002107 -0.003165 -0.001643 -0.001388 0.001463 9 C 0.004525 0.000266 0.001923 0.000341 0.002068 -0.000209 10 H 0.001280 -0.005844 0.004098 0.001930 0.001448 -0.002471 11 H 0.002072 0.003556 -0.000017 -0.002206 0.001254 0.002067 12 C 0.010755 0.010053 -0.001447 0.000394 -0.000299 -0.000354 13 H -0.005280 -0.000882 -0.000313 -0.000005 -0.000168 -0.000073 14 H -0.000882 0.001749 -0.000597 -0.000027 -0.000189 -0.000034 15 C -0.000313 -0.000597 0.009329 -0.001751 0.000815 -0.006869 16 H -0.000005 -0.000027 -0.001751 0.004953 0.001289 -0.008024 17 H -0.000168 -0.000189 0.000815 0.001289 -0.001599 -0.005274 18 H -0.000073 -0.000034 -0.006869 -0.008024 -0.005274 0.022966 19 O -0.000163 -0.000041 -0.000910 -0.001053 -0.001591 0.002849 20 H -0.000006 -0.000067 -0.000383 0.000233 0.000019 -0.000876 21 O -0.005135 -0.003920 0.000677 -0.000276 0.000395 0.000326 22 O -0.004387 0.002078 0.000746 0.000749 0.000000 -0.000449 19 20 21 22 1 H 0.000522 -0.000016 0.000045 -0.000058 2 C 0.000556 0.000324 0.000369 -0.000053 3 H -0.000291 0.000107 -0.000347 0.000111 4 H -0.000270 0.000091 0.000007 0.000018 5 C -0.003775 0.001392 -0.004460 0.004259 6 C 0.003350 -0.000161 0.002357 0.001683 7 H -0.001002 0.000430 -0.011739 0.005483 8 H 0.000807 -0.000927 0.006525 -0.000694 9 C 0.002104 -0.000211 0.005991 -0.000072 10 H -0.003029 0.001493 -0.008485 0.004961 11 H 0.002361 -0.000873 0.012090 -0.016693 12 C -0.000372 -0.000114 -0.004383 0.010242 13 H -0.000163 -0.000006 -0.005135 -0.004387 14 H -0.000041 -0.000067 -0.003920 0.002078 15 C -0.000910 -0.000383 0.000677 0.000746 16 H -0.001053 0.000233 -0.000276 0.000749 17 H -0.001591 0.000019 0.000395 0.000000 18 H 0.002849 -0.000876 0.000326 -0.000449 19 O 0.001754 -0.001196 0.000427 -0.000210 20 H -0.001196 0.000470 -0.000040 0.000139 21 O 0.000427 -0.000040 0.459901 -0.161602 22 O -0.000210 0.000139 -0.161602 0.858050 Mulliken charges and spin densities: 1 2 1 H 0.229136 0.000107 2 C -1.411290 0.000069 3 H 0.293752 -0.000083 4 H 0.253440 -0.000009 5 C 2.247193 -0.001912 6 C -0.734619 0.006550 7 H 0.324425 -0.001034 8 H 0.362948 0.000962 9 C -0.438287 0.023952 10 H 0.228473 -0.007223 11 H 0.270977 -0.005316 12 C -0.285201 -0.014611 13 H 0.317610 -0.001931 14 H 0.229861 0.004180 15 C -1.377387 0.002164 16 H 0.279681 -0.000208 17 H 0.323604 0.000479 18 H 0.203343 0.000179 19 O -0.915698 0.000827 20 H 0.133279 -0.000171 21 O -0.184368 0.288724 22 O -0.350872 0.704304 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.634962 0.000084 5 C 2.247193 -0.001912 6 C -0.047246 0.006478 9 C 0.061163 0.011413 12 C 0.262270 -0.012362 15 C -0.570759 0.002614 19 O -0.782419 0.000656 21 O -0.184368 0.288724 22 O -0.350872 0.704304 Electronic spatial extent (au): = 1680.9734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5765 Y= -1.1440 Z= -0.7503 Tot= 1.4846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3780 YY= -56.7537 ZZ= -53.4763 XY= 9.9554 XZ= 0.4803 YZ= 0.8028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5086 YY= 2.1156 ZZ= 5.3930 XY= 9.9554 XZ= 0.4803 YZ= 0.8028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3940 YYY= -1.5843 ZZZ= -7.0755 XYY= -8.2526 XXY= -8.8176 XXZ= -1.7911 XZZ= 0.5285 YZZ= -5.1864 YYZ= -0.0077 XYZ= 0.0583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1619.4518 YYYY= -320.0221 ZZZZ= -265.1570 XXXY= 63.2277 XXXZ= 3.4724 YYYX= -5.1077 YYYZ= 5.3579 ZZZX= -18.5697 ZZZY= 8.6416 XXYY= -326.1072 XXZZ= -298.1969 YYZZ= -89.8541 XXYZ= -1.1537 YYXZ= -4.3642 ZZXY= -11.6949 N-N= 4.882264106111D+02 E-N=-2.056508311506D+03 KE= 4.593161455798D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00230 -0.00082 -0.00077 2 C(13) -0.00002 -0.01900 -0.00678 -0.00634 3 H(1) 0.00000 0.00571 0.00204 0.00191 4 H(1) 0.00000 0.01189 0.00424 0.00397 5 C(13) 0.00004 0.04438 0.01583 0.01480 6 C(13) -0.00025 -0.28427 -0.10144 -0.09482 7 H(1) 0.00005 0.20334 0.07256 0.06783 8 H(1) 0.00005 0.21684 0.07737 0.07233 9 C(13) 0.00545 6.12210 2.18452 2.04211 10 H(1) -0.00042 -1.88067 -0.67107 -0.62732 11 H(1) -0.00018 -0.80414 -0.28694 -0.26823 12 C(13) -0.01096 -12.32081 -4.39637 -4.10978 13 H(1) 0.00390 17.44499 6.22481 5.81902 14 H(1) 0.00002 0.08677 0.03096 0.02894 15 C(13) 0.00001 0.00841 0.00300 0.00281 16 H(1) 0.00001 0.05790 0.02066 0.01931 17 H(1) 0.00000 0.01551 0.00554 0.00517 18 H(1) 0.00000 -0.00625 -0.00223 -0.00208 19 O(17) 0.00001 -0.00907 -0.00324 -0.00302 20 H(1) 0.00000 -0.01501 -0.00535 -0.00501 21 O(17) 0.04064 -24.63418 -8.79009 -8.21708 22 O(17) 0.03981 -24.13032 -8.61030 -8.04901 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001109 -0.000604 -0.000505 2 Atom 0.001523 -0.000814 -0.000709 3 Atom 0.001487 -0.000869 -0.000618 4 Atom 0.001003 -0.000514 -0.000489 5 Atom 0.002828 -0.001384 -0.001444 6 Atom 0.006378 -0.002630 -0.003748 7 Atom 0.009145 -0.005207 -0.003938 8 Atom 0.002988 -0.001160 -0.001828 9 Atom 0.013658 -0.008763 -0.004895 10 Atom 0.000799 0.001240 -0.002039 11 Atom 0.006208 -0.004696 -0.001513 12 Atom -0.004404 0.011021 -0.006617 13 Atom -0.010158 0.013545 -0.003387 14 Atom -0.004503 0.012818 -0.008316 15 Atom 0.002394 -0.001252 -0.001143 16 Atom 0.002744 -0.001140 -0.001603 17 Atom 0.002333 -0.001529 -0.000804 18 Atom 0.001337 -0.000695 -0.000642 19 Atom 0.002105 -0.000946 -0.001158 20 Atom 0.001317 -0.000648 -0.000669 21 Atom 1.153282 -0.331075 -0.822207 22 Atom 2.157600 -0.684804 -1.472797 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000399 0.000581 -0.000138 2 Atom -0.000167 0.000515 -0.000050 3 Atom 0.000223 0.000816 0.000064 4 Atom -0.000038 0.000194 -0.000012 5 Atom -0.000600 -0.000018 0.000004 6 Atom -0.002962 0.000724 -0.000207 7 Atom 0.000278 0.004356 -0.000209 8 Atom -0.002907 0.001823 -0.000975 9 Atom 0.001728 -0.019179 -0.004069 10 Atom -0.004004 -0.002865 0.002467 11 Atom -0.006282 -0.008611 0.001789 12 Atom -0.012426 -0.005304 0.004809 13 Atom -0.003118 -0.001332 0.009979 14 Atom -0.007359 0.001560 -0.002806 15 Atom 0.000444 -0.000758 -0.000014 16 Atom 0.001360 -0.000441 -0.000182 17 Atom 0.000283 -0.001805 -0.000187 18 Atom 0.000268 -0.000454 -0.000066 19 Atom -0.000833 -0.000225 0.000099 20 Atom -0.000896 -0.000762 0.000287 21 Atom 0.943711 0.179338 0.124458 22 Atom 1.743488 0.309038 0.169385 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.374 -0.134 -0.125 -0.0755 0.6968 0.7133 1 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.3578 0.6866 -0.6329 Bcc 0.0014 0.739 0.264 0.247 0.9307 -0.2074 0.3012 Baa -0.0008 -0.112 -0.040 -0.037 -0.0886 0.7539 0.6510 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.2074 -0.6532 0.7282 Bcc 0.0016 0.221 0.079 0.074 0.9742 -0.0705 0.2142 Baa -0.0009 -0.483 -0.172 -0.161 -0.3122 0.5721 0.7584 3 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.1183 0.8155 -0.5665 Bcc 0.0018 0.953 0.340 0.318 0.9426 0.0872 0.3223 Baa -0.0005 -0.278 -0.099 -0.093 -0.0670 0.7367 0.6729 4 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 -0.1106 -0.6758 0.7288 Bcc 0.0010 0.549 0.196 0.183 0.9916 -0.0256 0.1268 Baa -0.0015 -0.197 -0.070 -0.066 0.1377 0.9876 -0.0755 5 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.0146 0.0742 0.9971 Bcc 0.0029 0.391 0.139 0.130 0.9904 -0.1384 -0.0042 Baa -0.0038 -0.510 -0.182 -0.170 -0.0748 -0.0133 0.9971 6 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.2843 0.9581 0.0341 Bcc 0.0073 0.982 0.350 0.327 0.9558 -0.2861 0.0679 Baa -0.0055 -2.942 -1.050 -0.981 -0.2214 0.6770 0.7019 7 H(1) Bbb -0.0050 -2.642 -0.943 -0.881 0.1867 0.7359 -0.6509 Bcc 0.0105 5.584 1.992 1.863 0.9572 0.0131 0.2893 Baa -0.0027 -1.420 -0.507 -0.474 0.4182 0.8981 0.1360 8 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 -0.3165 0.0037 0.9486 Bcc 0.0051 2.722 0.971 0.908 0.8514 -0.4398 0.2858 Baa -0.0177 -2.371 -0.846 -0.791 0.4896 0.2820 0.8251 9 C(13) Bbb -0.0084 -1.127 -0.402 -0.376 -0.2363 0.9538 -0.1858 Bcc 0.0261 3.498 1.248 1.167 0.8393 0.1040 -0.5336 Baa -0.0038 -2.037 -0.727 -0.679 0.5333 0.0095 0.8459 10 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.5507 0.7552 -0.3557 Bcc 0.0067 3.553 1.268 1.185 -0.6422 0.6555 0.3974 Baa -0.0088 -4.680 -1.670 -1.561 0.5654 0.6473 0.5113 11 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 0.1531 -0.6914 0.7061 Bcc 0.0139 7.417 2.647 2.474 0.8105 -0.3209 -0.4900 Baa -0.0125 -1.680 -0.599 -0.560 0.8201 0.3387 0.4611 12 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 -0.3008 -0.4304 0.8511 Bcc 0.0197 2.643 0.943 0.881 -0.4867 0.8367 0.2511 Baa -0.0106 -5.635 -2.011 -1.880 0.9923 0.1228 0.0134 13 H(1) Bbb -0.0080 -4.270 -1.524 -1.424 0.0392 -0.4152 0.9089 Bcc 0.0186 9.906 3.535 3.304 -0.1172 0.9014 0.4169 Baa -0.0089 -4.736 -1.690 -1.580 -0.3084 0.0184 0.9511 14 H(1) Bbb -0.0071 -3.768 -1.344 -1.257 0.8866 0.3678 0.2803 Bcc 0.0159 8.504 3.034 2.836 -0.3446 0.9297 -0.1297 Baa -0.0014 -0.185 -0.066 -0.062 -0.2183 0.7096 -0.6699 15 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.0646 0.6955 0.7156 Bcc 0.0026 0.349 0.124 0.116 0.9737 0.1129 -0.1977 Baa -0.0017 -0.889 -0.317 -0.297 -0.0294 0.3932 0.9190 16 H(1) Bbb -0.0016 -0.828 -0.296 -0.276 -0.3144 0.8691 -0.3819 Bcc 0.0032 1.718 0.613 0.573 0.9488 0.3001 -0.0980 Baa -0.0017 -0.883 -0.315 -0.294 0.3387 0.4606 0.8204 17 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 -0.2492 0.8847 -0.3939 Bcc 0.0032 1.696 0.605 0.566 0.9073 0.0710 -0.4145 Baa -0.0007 -0.398 -0.142 -0.133 0.1343 0.4513 0.8822 18 H(1) Bbb -0.0007 -0.388 -0.138 -0.129 -0.2071 0.8834 -0.4204 Bcc 0.0015 0.785 0.280 0.262 0.9691 0.1263 -0.2121 Baa -0.0012 0.087 0.031 0.029 -0.1053 -0.6267 0.7721 19 O(17) Bbb -0.0011 0.082 0.029 0.027 0.2344 0.7389 0.6317 Bcc 0.0023 -0.169 -0.060 -0.056 0.9664 -0.2475 -0.0691 Baa -0.0010 -0.531 -0.190 -0.177 0.3871 0.9169 0.0969 20 H(1) Bbb -0.0009 -0.493 -0.176 -0.164 0.2418 -0.2024 0.9490 Bcc 0.0019 1.024 0.366 0.342 0.8898 -0.3439 -0.3000 Baa -0.8576 62.056 22.143 20.700 0.1224 -0.4307 0.8942 21 O(17) Bbb -0.7731 55.938 19.960 18.659 -0.4279 0.7900 0.4391 Bcc 1.6307 -117.994 -42.103 -39.358 0.8955 0.4363 0.0876 Baa -1.5280 110.562 39.451 36.880 -0.3036 0.7466 -0.5919 22 O(17) Bbb -1.4854 107.481 38.352 35.852 -0.3118 0.5092 0.8022 Bcc 3.0133 -218.043 -77.803 -72.731 0.9004 0.4281 0.0782 --------------------------------------------------------------------------------- 1\1\GINC-NODE145\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M042\\0,2\H,2.61873677 47,-0.6608971034,1.8334297097\C,2.5859147601,0.2513174495,1.2380949055 \H,2.2289574279,1.0656324248,1.8687142118\H,3.5981358349,0.4816865334, 0.9078116734\C,1.670908364,0.0619562262,0.0367869536\C,0.2527691607,-0 .2694920912,0.5280371295\H,-0.1186152319,0.5760642604,1.1109921816\H,0 .3313422306,-1.1186217132,1.2120315289\C,-0.7493586836,-0.6107291984,- 0.5676312272\H,-0.3986957592,-1.4723527488,-1.1413402043\H,-0.87397400 4,0.2170601471,-1.2671617706\C,-2.1170339437,-0.9707279585,-0.02767190 42\H,-2.8019131857,-1.2705613565,-0.8194866587\H,-2.0641779526,-1.7497 308572,0.7324525912\C,1.6905175238,1.3084125999,-0.8442394199\H,1.2752 606184,2.1658019396,-0.3140861669\H,1.1048491185,1.1660617527,-1.75448 69586\H,2.7146100377,1.5413570868,-1.1343719317\O,2.2141645053,-1.0486 094517,-0.6806473014\H,1.8525218445,-1.054030665,-1.5671821418\O,-2.72 94739526,0.1440332277,0.6669540643\O,-3.0750904878,1.0895704958,-0.157 5362642\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0458507\S2=0.75459 6\S2-1=0.\S2A=0.750014\RMSD=3.761e-09\RMSF=4.942e-06\Dipole=0.2247033, -0.434431,-0.3192616\Quadrupole=-5.5594387,1.5028003,4.0566384,7.38278 14,0.7906607,0.4280846\PG=C01 [X(C6H13O3)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 4 days 7 hours 15 minutes 55.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 17:45:03 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-r042-avtz.chk" ---- M042 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.6187367747,-0.6608971034,1.8334297097 C,0,2.5859147601,0.2513174495,1.2380949055 H,0,2.2289574279,1.0656324248,1.8687142118 H,0,3.5981358349,0.4816865334,0.9078116734 C,0,1.670908364,0.0619562262,0.0367869536 C,0,0.2527691607,-0.2694920912,0.5280371295 H,0,-0.1186152319,0.5760642604,1.1109921816 H,0,0.3313422306,-1.1186217132,1.2120315289 C,0,-0.7493586836,-0.6107291984,-0.5676312272 H,0,-0.3986957592,-1.4723527488,-1.1413402043 H,0,-0.873974004,0.2170601471,-1.2671617706 C,0,-2.1170339437,-0.9707279585,-0.0276719042 H,0,-2.8019131857,-1.2705613565,-0.8194866587 H,0,-2.0641779526,-1.7497308572,0.7324525912 C,0,1.6905175238,1.3084125999,-0.8442394199 H,0,1.2752606184,2.1658019396,-0.3140861669 H,0,1.1048491185,1.1660617527,-1.7544869586 H,0,2.7146100377,1.5413570868,-1.1343719317 O,0,2.2141645053,-1.0486094517,-0.6806473014 H,0,1.8525218445,-1.054030665,-1.5671821418 O,0,-2.7294739526,0.1440332277,0.6669540643 O,0,-3.0750904878,1.0895704958,-0.1575362642 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5219 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.537 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5265 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4294 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0932 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5235 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5138 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.089 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4492 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0917 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9575 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3013 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6111 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3398 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1917 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7657 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6537 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2204 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2248 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2579 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.3283 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8641 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.093 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8673 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5063 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.528 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.1725 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9685 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.4878 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.8611 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.0621 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.4893 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.0171 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.353 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 106.8355 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 107.8161 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.982 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.0236 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.7053 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.9301 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1285 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 103.6534 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.8916 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.5834 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.8966 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.6774 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6232 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.0642 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.0003 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.5603 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.1583 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.5356 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.0605 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.9756 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 63.3305 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.1944 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.6788 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -57.0152 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.4599 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 62.1908 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -53.1792 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -174.7146 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -60.1565 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -175.5264 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 62.9382 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.384 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.014 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.5214 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.5847 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.3803 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.5252 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.1704 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.8646 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.2802 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.7586 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.7236 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.1315 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -163.1166 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 79.2498 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -44.3799 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 58.8526 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -60.1614 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 178.203 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -178.5764 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.4096 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -59.226 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.9586 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 179.0274 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 57.3919 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -176.4876 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -52.4446 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 63.3455 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -55.2928 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 68.7502 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -175.4597 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 59.8298 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -176.1272 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -60.3371 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 70.0559 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -52.9177 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -169.1446 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 2.618737 -0.660897 1.833430 2 6 0 2.585915 0.251317 1.238095 3 1 0 2.228957 1.065632 1.868714 4 1 0 3.598136 0.481687 0.907812 5 6 0 1.670908 0.061956 0.036787 6 6 0 0.252769 -0.269492 0.528037 7 1 0 -0.118615 0.576064 1.110992 8 1 0 0.331342 -1.118622 1.212032 9 6 0 -0.749359 -0.610729 -0.567631 10 1 0 -0.398696 -1.472353 -1.141340 11 1 0 -0.873974 0.217060 -1.267162 12 6 0 -2.117034 -0.970728 -0.027672 13 1 0 -2.801913 -1.270561 -0.819487 14 1 0 -2.064178 -1.749731 0.732453 15 6 0 1.690518 1.308413 -0.844239 16 1 0 1.275261 2.165802 -0.314086 17 1 0 1.104849 1.166062 -1.754487 18 1 0 2.714610 1.541357 -1.134372 19 8 0 2.214165 -1.048609 -0.680647 20 1 0 1.852522 -1.054031 -1.567182 21 8 0 -2.729474 0.144033 0.666954 22 8 0 -3.075090 1.089570 -0.157536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089787 0.000000 3 H 1.770332 1.090050 0.000000 4 H 1.766774 1.089380 1.771716 0.000000 5 C 2.156112 1.521918 2.162115 2.156169 0.000000 6 C 2.730394 2.493791 2.735926 3.449634 1.536979 7 H 3.089512 2.726921 2.514939 3.723497 2.149562 8 H 2.414088 2.638278 2.967009 3.650408 2.137616 9 C 4.136626 3.889450 4.197182 4.719217 2.583703 10 H 4.314234 4.188156 4.733535 4.898158 2.832905 11 H 4.752211 4.271805 4.492435 4.979990 2.863698 12 C 5.097766 5.021283 5.160493 5.970578 3.926716 13 H 6.065732 5.964767 6.163918 6.856716 4.744991 14 H 4.932281 5.087556 5.258172 6.088659 4.209160 15 C 3.451041 2.501060 2.776504 2.718854 1.526514 16 H 3.795653 2.791475 2.623838 3.118498 2.169289 17 H 4.301486 3.462060 3.794903 3.711156 2.179021 18 H 3.696885 2.703583 3.079074 2.464555 2.156282 19 O 2.575768 2.347249 3.312021 2.603917 1.429404 20 H 3.507962 3.179839 4.054634 3.395761 1.962429 21 O 5.532805 5.347062 5.184555 6.341188 4.446033 22 O 6.280744 5.890453 5.677956 6.785016 4.859862 6 7 8 9 10 6 C 0.000000 7 H 1.092121 0.000000 8 H 1.093180 1.756312 0.000000 9 C 1.523546 2.150370 2.143145 0.000000 10 H 2.158263 3.057361 2.489265 1.092933 0.000000 11 H 2.174632 2.520926 3.063206 1.090920 1.759499 12 C 2.533083 2.771786 2.748324 1.513833 2.108215 13 H 3.485548 3.786405 3.737304 2.170666 2.433056 14 H 2.757016 3.055786 2.523254 2.171703 2.522275 15 C 2.537725 2.762648 3.459206 3.116507 3.490807 16 H 2.772241 2.549707 3.742654 3.445648 4.089334 17 H 2.827856 3.171109 3.823392 2.829081 3.098036 18 H 3.479000 3.741740 4.273296 4.117250 4.333032 19 O 2.432080 3.360268 2.670609 2.997829 2.686789 20 H 2.750391 3.703405 3.168941 2.822304 2.329016 21 O 3.013980 2.683357 3.355593 2.452493 3.363801 22 O 3.659469 3.257852 4.284345 2.910022 3.833329 11 12 13 14 15 11 H 0.000000 12 C 2.119522 0.000000 13 H 2.475960 1.089004 0.000000 14 H 3.046852 1.089692 1.783920 0.000000 15 C 2.818959 4.512063 5.180121 5.092734 0.000000 16 H 3.053712 4.628986 5.356059 5.251523 1.090237 17 H 2.248073 4.234181 4.698313 4.972871 1.091706 18 H 3.827444 5.556990 6.199844 6.095335 1.089590 19 O 3.388586 4.380836 5.022905 4.559894 2.420025 20 H 3.023155 4.258451 4.719078 4.594873 2.475890 21 O 2.681234 1.449234 2.053249 2.008296 4.814126 22 O 2.614853 2.275866 2.466379 3.142556 4.819800 16 17 18 19 20 16 H 0.000000 17 H 1.761611 0.000000 18 H 1.770460 1.765423 0.000000 19 O 3.368731 2.699719 2.676610 0.000000 20 H 3.502970 2.350087 2.768855 0.957475 0.000000 21 O 4.592155 4.648651 5.902147 5.260987 5.236545 22 O 4.484232 4.475265 5.888884 5.729021 5.555492 21 22 21 O 0.000000 22 O 1.301259 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 2.599510 -0.562068 1.872199 2 6 0 2.568904 0.318096 1.230317 3 1 0 2.207798 1.163473 1.816105 4 1 0 3.582619 0.532378 0.893846 5 6 0 1.660441 0.065686 0.035654 6 6 0 0.240067 -0.241739 0.535985 7 1 0 -0.135246 0.632355 1.072482 8 1 0 0.315892 -1.054258 1.263382 9 6 0 -0.755920 -0.640470 -0.545780 10 1 0 -0.401360 -1.530158 -1.072321 11 1 0 -0.877683 0.149874 -1.287829 12 6 0 -2.126058 -0.973823 0.004934 13 1 0 -2.806446 -1.315085 -0.773875 14 1 0 -2.076423 -1.712406 0.804597 15 6 0 1.683432 1.264937 -0.908546 16 1 0 1.264514 2.148060 -0.425620 17 1 0 1.102719 1.074950 -1.813255 18 1 0 2.708804 1.483883 -1.204992 19 8 0 2.208602 -1.079796 -0.620537 20 1 0 1.851647 -1.131522 -1.507479 21 8 0 -2.743286 0.174579 0.637770 22 8 0 -3.085508 1.075768 -0.236312 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0649967 0.7424520 0.7169619 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 488.2410833692 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 = 488.2264106111 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r042-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045850746 A.U. after 1 cycles NFock= 1 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.97317259D+02 **** Warning!!: The largest beta MO coefficient is 0.98999523D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.68D+01 1.05D+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= 7.57D+00 3.29D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.30D-01 7.90D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.26D-03 8.57D-03. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.93D-05 1.08D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.42D-07 7.77D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.14D-09 8.53D-06. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 8.37D-11 8.59D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.87D-13 6.63D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-14 6.49D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.13D-15 3.82D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 3.43D-15 4.94D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 1.30D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 513 with 69 vectors. Isotropic polarizability for W= 0.000000 88.84 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 -- -19.37632 -19.32399 -19.25389 -10.35503 -10.35023 Alpha occ. eigenvalues -- -10.30129 -10.28791 -10.28067 -10.27310 -1.31074 Alpha occ. eigenvalues -- -1.13183 -0.99110 -0.91301 -0.86878 -0.79845 Alpha occ. eigenvalues -- -0.78560 -0.71104 -0.66892 -0.62451 -0.61436 Alpha occ. eigenvalues -- -0.59672 -0.58541 -0.55372 -0.54151 -0.53231 Alpha occ. eigenvalues -- -0.50759 -0.49259 -0.47311 -0.46872 -0.45961 Alpha occ. eigenvalues -- -0.44555 -0.43570 -0.43222 -0.40386 -0.37146 Alpha occ. eigenvalues -- -0.36744 -0.36245 Alpha virt. eigenvalues -- 0.02730 0.03379 0.03528 0.04508 0.05015 Alpha virt. eigenvalues -- 0.05190 0.05668 0.06122 0.06701 0.07233 Alpha virt. eigenvalues -- 0.07941 0.08245 0.09640 0.09956 0.10205 Alpha virt. eigenvalues -- 0.10792 0.11271 0.11770 0.11981 0.12464 Alpha virt. eigenvalues -- 0.13045 0.13310 0.13454 0.13694 0.14188 Alpha virt. eigenvalues -- 0.14736 0.15022 0.15650 0.16170 0.16685 Alpha virt. eigenvalues -- 0.16820 0.17479 0.17799 0.18576 0.19070 Alpha virt. eigenvalues -- 0.19455 0.20207 0.20795 0.21018 0.22119 Alpha virt. eigenvalues -- 0.22316 0.22654 0.23096 0.23748 0.23930 Alpha virt. eigenvalues -- 0.24196 0.24584 0.25124 0.25492 0.25944 Alpha virt. eigenvalues -- 0.26393 0.26925 0.27260 0.28319 0.28595 Alpha virt. eigenvalues -- 0.28883 0.29212 0.29498 0.30111 0.30337 Alpha virt. eigenvalues -- 0.30846 0.31683 0.32081 0.33032 0.33392 Alpha virt. eigenvalues -- 0.33865 0.34117 0.34907 0.35201 0.35933 Alpha virt. eigenvalues -- 0.36346 0.36772 0.37012 0.37424 0.37640 Alpha virt. eigenvalues -- 0.38228 0.38435 0.39079 0.39248 0.39598 Alpha virt. eigenvalues -- 0.40255 0.40529 0.41430 0.41663 0.41719 Alpha virt. eigenvalues -- 0.42308 0.42758 0.43385 0.43802 0.43891 Alpha virt. eigenvalues -- 0.44571 0.44654 0.44989 0.45579 0.46123 Alpha virt. eigenvalues -- 0.46972 0.47434 0.48005 0.48265 0.49072 Alpha virt. eigenvalues -- 0.49287 0.49846 0.49917 0.50524 0.50926 Alpha virt. eigenvalues -- 0.51876 0.52381 0.52561 0.53059 0.53486 Alpha virt. eigenvalues -- 0.54161 0.54997 0.55244 0.55622 0.56302 Alpha virt. eigenvalues -- 0.56897 0.57065 0.57474 0.57785 0.58680 Alpha virt. eigenvalues -- 0.59736 0.60020 0.60433 0.61004 0.61339 Alpha virt. eigenvalues -- 0.61691 0.61895 0.62758 0.63604 0.64621 Alpha virt. eigenvalues -- 0.65109 0.65675 0.66714 0.67425 0.68047 Alpha virt. eigenvalues -- 0.69423 0.69802 0.70237 0.71560 0.71875 Alpha virt. eigenvalues -- 0.72785 0.73189 0.74104 0.74284 0.74910 Alpha virt. eigenvalues -- 0.75502 0.76034 0.76203 0.77329 0.77732 Alpha virt. eigenvalues -- 0.79044 0.79222 0.79652 0.79954 0.80742 Alpha virt. eigenvalues -- 0.81267 0.81822 0.82233 0.82578 0.83012 Alpha virt. eigenvalues -- 0.84137 0.84781 0.85331 0.85571 0.86255 Alpha virt. eigenvalues -- 0.86889 0.86999 0.87224 0.88518 0.89221 Alpha virt. eigenvalues -- 0.89432 0.90085 0.90981 0.91692 0.92444 Alpha virt. eigenvalues -- 0.92676 0.93187 0.93697 0.94307 0.94868 Alpha virt. eigenvalues -- 0.95649 0.96433 0.96957 0.97319 0.98004 Alpha virt. eigenvalues -- 0.98489 0.98978 0.99930 1.00554 1.01039 Alpha virt. eigenvalues -- 1.01936 1.02364 1.02651 1.03585 1.04272 Alpha virt. eigenvalues -- 1.04938 1.05253 1.05964 1.06308 1.06903 Alpha virt. eigenvalues -- 1.07586 1.08430 1.08938 1.10111 1.10391 Alpha virt. eigenvalues -- 1.10666 1.11023 1.11446 1.12090 1.13046 Alpha virt. eigenvalues -- 1.13513 1.14467 1.14856 1.15360 1.16983 Alpha virt. eigenvalues -- 1.17482 1.17926 1.18528 1.18923 1.19512 Alpha virt. eigenvalues -- 1.20493 1.21299 1.22039 1.22761 1.23222 Alpha virt. eigenvalues -- 1.24002 1.24462 1.25970 1.26322 1.27110 Alpha virt. eigenvalues -- 1.27851 1.28431 1.29249 1.30361 1.30497 Alpha virt. eigenvalues -- 1.31191 1.32751 1.33576 1.33864 1.34746 Alpha virt. eigenvalues -- 1.35291 1.36182 1.36904 1.37303 1.38232 Alpha virt. eigenvalues -- 1.39183 1.39941 1.40604 1.41083 1.42281 Alpha virt. eigenvalues -- 1.43153 1.43783 1.44767 1.46004 1.46803 Alpha virt. eigenvalues -- 1.47037 1.47628 1.48444 1.49247 1.49652 Alpha virt. eigenvalues -- 1.50697 1.51169 1.52247 1.52538 1.53280 Alpha virt. eigenvalues -- 1.53828 1.54191 1.54890 1.55512 1.56737 Alpha virt. eigenvalues -- 1.56817 1.57952 1.58424 1.59141 1.60007 Alpha virt. eigenvalues -- 1.60048 1.60453 1.61918 1.62107 1.63108 Alpha virt. eigenvalues -- 1.63391 1.63620 1.64386 1.65006 1.65751 Alpha virt. eigenvalues -- 1.66119 1.66862 1.67698 1.68239 1.68614 Alpha virt. eigenvalues -- 1.69417 1.70349 1.70939 1.71131 1.71942 Alpha virt. eigenvalues -- 1.73326 1.74098 1.75285 1.75988 1.76589 Alpha virt. eigenvalues -- 1.77098 1.77955 1.78619 1.79307 1.80658 Alpha virt. eigenvalues -- 1.81510 1.81730 1.82633 1.83019 1.84042 Alpha virt. eigenvalues -- 1.84262 1.84977 1.85505 1.87014 1.88374 Alpha virt. eigenvalues -- 1.89240 1.89774 1.90238 1.91471 1.92481 Alpha virt. eigenvalues -- 1.93626 1.94867 1.95388 1.96792 1.97057 Alpha virt. eigenvalues -- 1.97651 1.98481 1.99577 2.00479 2.01572 Alpha virt. eigenvalues -- 2.02947 2.03095 2.04084 2.04594 2.05506 Alpha virt. eigenvalues -- 2.06257 2.06911 2.07859 2.09043 2.09590 Alpha virt. eigenvalues -- 2.11095 2.12175 2.13214 2.14231 2.15236 Alpha virt. eigenvalues -- 2.15846 2.16944 2.17369 2.17840 2.18426 Alpha virt. eigenvalues -- 2.19156 2.19617 2.21173 2.21678 2.22743 Alpha virt. eigenvalues -- 2.23657 2.24393 2.26841 2.27487 2.28435 Alpha virt. eigenvalues -- 2.29455 2.30415 2.31074 2.32029 2.33817 Alpha virt. eigenvalues -- 2.35200 2.36233 2.37010 2.38968 2.39418 Alpha virt. eigenvalues -- 2.41654 2.43675 2.44437 2.45153 2.46132 Alpha virt. eigenvalues -- 2.46484 2.48656 2.49649 2.50609 2.52797 Alpha virt. eigenvalues -- 2.55397 2.56058 2.58868 2.58963 2.59145 Alpha virt. eigenvalues -- 2.63402 2.64990 2.65220 2.67999 2.68997 Alpha virt. eigenvalues -- 2.71350 2.73054 2.73560 2.76279 2.78159 Alpha virt. eigenvalues -- 2.78887 2.82601 2.82981 2.87131 2.89073 Alpha virt. eigenvalues -- 2.90059 2.90950 2.93815 2.94439 2.96791 Alpha virt. eigenvalues -- 2.97336 3.00789 3.02329 3.04119 3.05755 Alpha virt. eigenvalues -- 3.06491 3.09787 3.12947 3.13936 3.18114 Alpha virt. eigenvalues -- 3.19399 3.24307 3.25620 3.27515 3.29960 Alpha virt. eigenvalues -- 3.32106 3.32932 3.34019 3.34478 3.34754 Alpha virt. eigenvalues -- 3.37175 3.37749 3.40637 3.42316 3.43068 Alpha virt. eigenvalues -- 3.44522 3.44828 3.45542 3.47958 3.48886 Alpha virt. eigenvalues -- 3.49248 3.49974 3.51861 3.53048 3.53309 Alpha virt. eigenvalues -- 3.54628 3.55528 3.56755 3.56852 3.58435 Alpha virt. eigenvalues -- 3.59858 3.60966 3.61584 3.62244 3.63823 Alpha virt. eigenvalues -- 3.63956 3.66607 3.66682 3.68043 3.69497 Alpha virt. eigenvalues -- 3.69973 3.71815 3.73212 3.73962 3.74305 Alpha virt. eigenvalues -- 3.74975 3.76178 3.76674 3.77661 3.79299 Alpha virt. eigenvalues -- 3.80734 3.81556 3.82151 3.83241 3.84161 Alpha virt. eigenvalues -- 3.85111 3.85994 3.88549 3.89562 3.90843 Alpha virt. eigenvalues -- 3.91918 3.92237 3.94644 3.95522 3.95758 Alpha virt. eigenvalues -- 3.96753 3.98007 3.99891 4.01480 4.02646 Alpha virt. eigenvalues -- 4.03705 4.04865 4.06566 4.07755 4.08363 Alpha virt. eigenvalues -- 4.09065 4.10055 4.11217 4.11529 4.13598 Alpha virt. eigenvalues -- 4.15018 4.15866 4.16607 4.18524 4.19661 Alpha virt. eigenvalues -- 4.21054 4.23101 4.24046 4.25167 4.25959 Alpha virt. eigenvalues -- 4.28070 4.28378 4.30665 4.31998 4.33100 Alpha virt. eigenvalues -- 4.33337 4.35478 4.36459 4.39885 4.41164 Alpha virt. eigenvalues -- 4.41737 4.42814 4.43218 4.45351 4.46399 Alpha virt. eigenvalues -- 4.47571 4.50775 4.51536 4.52225 4.53049 Alpha virt. eigenvalues -- 4.53777 4.55467 4.57500 4.59002 4.60189 Alpha virt. eigenvalues -- 4.61406 4.62467 4.64019 4.64192 4.66333 Alpha virt. eigenvalues -- 4.67192 4.69039 4.71390 4.73437 4.73908 Alpha virt. eigenvalues -- 4.75400 4.76331 4.77135 4.78741 4.80180 Alpha virt. eigenvalues -- 4.81464 4.82514 4.84198 4.86864 4.88805 Alpha virt. eigenvalues -- 4.89842 4.90575 4.91909 4.94562 4.96412 Alpha virt. eigenvalues -- 4.97784 4.99824 5.01555 5.02329 5.04014 Alpha virt. eigenvalues -- 5.04930 5.06620 5.08371 5.08611 5.11759 Alpha virt. eigenvalues -- 5.12341 5.13691 5.14643 5.15401 5.15974 Alpha virt. eigenvalues -- 5.17353 5.18548 5.20140 5.21760 5.22605 Alpha virt. eigenvalues -- 5.24783 5.26322 5.27495 5.29573 5.29693 Alpha virt. eigenvalues -- 5.32103 5.33503 5.36189 5.36750 5.38330 Alpha virt. eigenvalues -- 5.38601 5.40671 5.41641 5.42168 5.44375 Alpha virt. eigenvalues -- 5.47649 5.49352 5.51451 5.52334 5.53661 Alpha virt. eigenvalues -- 5.58297 5.59693 5.61146 5.63467 5.65735 Alpha virt. eigenvalues -- 5.68133 5.69904 5.70991 5.73145 5.79709 Alpha virt. eigenvalues -- 5.80945 5.83886 5.86759 5.87559 5.88252 Alpha virt. eigenvalues -- 5.90787 5.91769 5.94129 5.95878 5.97171 Alpha virt. eigenvalues -- 6.00334 6.01925 6.04696 6.07410 6.10835 Alpha virt. eigenvalues -- 6.12664 6.16669 6.18298 6.20341 6.23687 Alpha virt. eigenvalues -- 6.24997 6.34431 6.39334 6.41313 6.47595 Alpha virt. eigenvalues -- 6.49657 6.53647 6.57849 6.59495 6.59884 Alpha virt. eigenvalues -- 6.62676 6.63865 6.66733 6.68210 6.68942 Alpha virt. eigenvalues -- 6.71183 6.75851 6.76706 6.77612 6.79687 Alpha virt. eigenvalues -- 6.81953 6.87430 6.92122 6.96648 7.06145 Alpha virt. eigenvalues -- 7.07621 7.12147 7.16114 7.17897 7.23216 Alpha virt. eigenvalues -- 7.23729 7.26921 7.33348 7.41324 7.43270 Alpha virt. eigenvalues -- 7.54582 7.67012 7.75812 7.92242 7.96723 Alpha virt. eigenvalues -- 8.24145 8.34944 13.25254 14.81721 16.74015 Alpha virt. eigenvalues -- 17.26729 17.56943 17.83790 18.16788 18.31577 Alpha virt. eigenvalues -- 19.39808 Beta occ. eigenvalues -- -19.36743 -19.30721 -19.25388 -10.35538 -10.35023 Beta occ. eigenvalues -- -10.30101 -10.28792 -10.28067 -10.27310 -1.28241 Beta occ. eigenvalues -- -1.13182 -0.96295 -0.90869 -0.86233 -0.79839 Beta occ. eigenvalues -- -0.78007 -0.70496 -0.66807 -0.61089 -0.60287 Beta occ. eigenvalues -- -0.58451 -0.57059 -0.53988 -0.53125 -0.53079 Beta occ. eigenvalues -- -0.50311 -0.47323 -0.47074 -0.46219 -0.45559 Beta occ. eigenvalues -- -0.44349 -0.43495 -0.42631 -0.40334 -0.36340 Beta occ. eigenvalues -- -0.35185 Beta virt. eigenvalues -- -0.03460 0.02781 0.03418 0.03529 0.04549 Beta virt. eigenvalues -- 0.05048 0.05221 0.05688 0.06152 0.06749 Beta virt. eigenvalues -- 0.07262 0.07958 0.08262 0.09654 0.10013 Beta virt. eigenvalues -- 0.10294 0.10819 0.11302 0.11793 0.12022 Beta virt. eigenvalues -- 0.12517 0.13063 0.13331 0.13470 0.13734 Beta virt. eigenvalues -- 0.14210 0.14757 0.15149 0.15848 0.16241 Beta virt. eigenvalues -- 0.16717 0.16952 0.17515 0.17967 0.18660 Beta virt. eigenvalues -- 0.19139 0.19534 0.20203 0.20891 0.21104 Beta virt. eigenvalues -- 0.22193 0.22469 0.22988 0.23178 0.23803 Beta virt. eigenvalues -- 0.24009 0.24296 0.24745 0.25441 0.25556 Beta virt. eigenvalues -- 0.26079 0.26413 0.26976 0.27385 0.28383 Beta virt. eigenvalues -- 0.28721 0.29042 0.29394 0.29762 0.30125 Beta virt. eigenvalues -- 0.30366 0.30892 0.31711 0.32113 0.33137 Beta virt. eigenvalues -- 0.33434 0.33893 0.34147 0.34952 0.35239 Beta virt. eigenvalues -- 0.35955 0.36423 0.36800 0.37070 0.37444 Beta virt. eigenvalues -- 0.37659 0.38233 0.38467 0.39111 0.39279 Beta virt. eigenvalues -- 0.39610 0.40283 0.40564 0.41498 0.41673 Beta virt. eigenvalues -- 0.41754 0.42342 0.42780 0.43393 0.43828 Beta virt. eigenvalues -- 0.43919 0.44587 0.44712 0.45009 0.45609 Beta virt. eigenvalues -- 0.46161 0.47074 0.47495 0.48020 0.48295 Beta virt. eigenvalues -- 0.49081 0.49326 0.49901 0.49924 0.50538 Beta virt. eigenvalues -- 0.50958 0.51913 0.52433 0.52591 0.53075 Beta virt. eigenvalues -- 0.53545 0.54178 0.55024 0.55265 0.55666 Beta virt. eigenvalues -- 0.56302 0.56941 0.57094 0.57484 0.57850 Beta virt. eigenvalues -- 0.58698 0.59761 0.60120 0.60476 0.61026 Beta virt. eigenvalues -- 0.61398 0.61754 0.61985 0.62793 0.63645 Beta virt. eigenvalues -- 0.64639 0.65175 0.65715 0.66795 0.67430 Beta virt. eigenvalues -- 0.68080 0.69488 0.69863 0.70247 0.71582 Beta virt. eigenvalues -- 0.71983 0.72859 0.73250 0.74183 0.74314 Beta virt. eigenvalues -- 0.75102 0.75547 0.76105 0.76315 0.77366 Beta virt. eigenvalues -- 0.77854 0.79105 0.79277 0.79736 0.80342 Beta virt. eigenvalues -- 0.80808 0.81373 0.81856 0.82335 0.82611 Beta virt. eigenvalues -- 0.83077 0.84191 0.84845 0.85461 0.85634 Beta virt. eigenvalues -- 0.86333 0.86943 0.87146 0.87250 0.88629 Beta virt. eigenvalues -- 0.89261 0.89456 0.90156 0.91037 0.91756 Beta virt. eigenvalues -- 0.92509 0.92823 0.93233 0.93925 0.94363 Beta virt. eigenvalues -- 0.94904 0.95759 0.96494 0.96968 0.97469 Beta virt. eigenvalues -- 0.98064 0.98526 0.99134 1.00033 1.00599 Beta virt. eigenvalues -- 1.01172 1.02030 1.02482 1.02723 1.03640 Beta virt. eigenvalues -- 1.04308 1.05031 1.05349 1.06055 1.06337 Beta virt. eigenvalues -- 1.06927 1.07670 1.08456 1.09014 1.10149 Beta virt. eigenvalues -- 1.10455 1.10694 1.11077 1.11578 1.12152 Beta virt. eigenvalues -- 1.13073 1.13538 1.14508 1.14863 1.15378 Beta virt. eigenvalues -- 1.17016 1.17498 1.17949 1.18670 1.18934 Beta virt. eigenvalues -- 1.19562 1.20501 1.21369 1.22063 1.22792 Beta virt. eigenvalues -- 1.23360 1.24137 1.24510 1.25977 1.26391 Beta virt. eigenvalues -- 1.27148 1.27900 1.28470 1.29266 1.30396 Beta virt. eigenvalues -- 1.30545 1.31202 1.32774 1.33674 1.34010 Beta virt. eigenvalues -- 1.34792 1.35311 1.36244 1.37003 1.37313 Beta virt. eigenvalues -- 1.38261 1.39201 1.40036 1.40623 1.41132 Beta virt. eigenvalues -- 1.42343 1.43191 1.43823 1.44864 1.46047 Beta virt. eigenvalues -- 1.46851 1.47305 1.47708 1.48491 1.49267 Beta virt. eigenvalues -- 1.49727 1.50756 1.51197 1.52307 1.52606 Beta virt. eigenvalues -- 1.53319 1.53887 1.54226 1.54964 1.55565 Beta virt. eigenvalues -- 1.56834 1.56907 1.58001 1.58463 1.59209 Beta virt. eigenvalues -- 1.60154 1.60190 1.60486 1.61950 1.62176 Beta virt. eigenvalues -- 1.63145 1.63546 1.63634 1.64459 1.65042 Beta virt. eigenvalues -- 1.65839 1.66172 1.66878 1.67749 1.68263 Beta virt. eigenvalues -- 1.68658 1.69471 1.70401 1.71067 1.71170 Beta virt. eigenvalues -- 1.72027 1.73393 1.74144 1.75333 1.76059 Beta virt. eigenvalues -- 1.76627 1.77164 1.77984 1.78654 1.79379 Beta virt. eigenvalues -- 1.80764 1.81549 1.81802 1.82673 1.83093 Beta virt. eigenvalues -- 1.84080 1.84413 1.85081 1.85630 1.87134 Beta virt. eigenvalues -- 1.88436 1.89275 1.90012 1.90304 1.91575 Beta virt. eigenvalues -- 1.92595 1.93691 1.95207 1.95431 1.97024 Beta virt. eigenvalues -- 1.97126 1.97843 1.98549 1.99697 2.00691 Beta virt. eigenvalues -- 2.01607 2.03051 2.03201 2.04207 2.04781 Beta virt. eigenvalues -- 2.05837 2.06566 2.07200 2.08050 2.09259 Beta virt. eigenvalues -- 2.09768 2.11187 2.12537 2.13408 2.14417 Beta virt. eigenvalues -- 2.15389 2.15951 2.17105 2.17653 2.18235 Beta virt. eigenvalues -- 2.18896 2.19506 2.20330 2.21360 2.22058 Beta virt. eigenvalues -- 2.23142 2.23863 2.24924 2.27300 2.27684 Beta virt. eigenvalues -- 2.28823 2.30134 2.30853 2.31272 2.32127 Beta virt. eigenvalues -- 2.33986 2.35338 2.36423 2.37257 2.39376 Beta virt. eigenvalues -- 2.39645 2.41752 2.44038 2.44739 2.45210 Beta virt. eigenvalues -- 2.46375 2.46778 2.49012 2.49772 2.50784 Beta virt. eigenvalues -- 2.53037 2.55470 2.56398 2.58999 2.59172 Beta virt. eigenvalues -- 2.59507 2.63689 2.65120 2.65619 2.68309 Beta virt. eigenvalues -- 2.69202 2.71416 2.73277 2.73816 2.76470 Beta virt. eigenvalues -- 2.78408 2.79061 2.82942 2.83148 2.87277 Beta virt. eigenvalues -- 2.89443 2.90271 2.91399 2.94164 2.94666 Beta virt. eigenvalues -- 2.97257 2.97647 3.00906 3.02482 3.04274 Beta virt. eigenvalues -- 3.05819 3.06530 3.09855 3.13043 3.14303 Beta virt. eigenvalues -- 3.18989 3.19833 3.24489 3.25672 3.27621 Beta virt. eigenvalues -- 3.30090 3.32133 3.33138 3.34169 3.34790 Beta virt. eigenvalues -- 3.35099 3.37333 3.37908 3.40679 3.42409 Beta virt. eigenvalues -- 3.43269 3.44559 3.44860 3.45866 3.48089 Beta virt. eigenvalues -- 3.48951 3.49370 3.50037 3.51926 3.53065 Beta virt. eigenvalues -- 3.53357 3.54642 3.55624 3.56760 3.56870 Beta virt. eigenvalues -- 3.58526 3.59906 3.61011 3.61610 3.62329 Beta virt. eigenvalues -- 3.63865 3.63999 3.66638 3.66717 3.68119 Beta virt. eigenvalues -- 3.69520 3.70005 3.71836 3.73275 3.73979 Beta virt. eigenvalues -- 3.74351 3.74993 3.76205 3.76712 3.77795 Beta virt. eigenvalues -- 3.79326 3.80776 3.81580 3.82166 3.83292 Beta virt. eigenvalues -- 3.84214 3.85169 3.86046 3.88576 3.89622 Beta virt. eigenvalues -- 3.90865 3.92005 3.92320 3.94676 3.95574 Beta virt. eigenvalues -- 3.95784 3.96803 3.98164 3.99944 4.01539 Beta virt. eigenvalues -- 4.02744 4.03747 4.04912 4.06767 4.07808 Beta virt. eigenvalues -- 4.08501 4.09127 4.10155 4.11266 4.11643 Beta virt. eigenvalues -- 4.13730 4.15142 4.15999 4.16645 4.18672 Beta virt. eigenvalues -- 4.19857 4.21393 4.23150 4.24296 4.25273 Beta virt. eigenvalues -- 4.26065 4.28166 4.28473 4.30825 4.32097 Beta virt. eigenvalues -- 4.33306 4.33828 4.35654 4.36770 4.40520 Beta virt. eigenvalues -- 4.41449 4.41950 4.42940 4.43602 4.45376 Beta virt. eigenvalues -- 4.46642 4.48019 4.51148 4.51754 4.52664 Beta virt. eigenvalues -- 4.53257 4.53899 4.55510 4.57605 4.59022 Beta virt. eigenvalues -- 4.60365 4.61512 4.62582 4.64170 4.64405 Beta virt. eigenvalues -- 4.66509 4.67496 4.69768 4.71580 4.73462 Beta virt. eigenvalues -- 4.74210 4.75508 4.76403 4.77237 4.78830 Beta virt. eigenvalues -- 4.80600 4.81512 4.83071 4.84468 4.86894 Beta virt. eigenvalues -- 4.88842 4.89882 4.90749 4.91956 4.94648 Beta virt. eigenvalues -- 4.96688 4.97861 4.99907 5.01579 5.02390 Beta virt. eigenvalues -- 5.04140 5.04983 5.06702 5.08396 5.08673 Beta virt. eigenvalues -- 5.11830 5.12390 5.13821 5.14666 5.15497 Beta virt. eigenvalues -- 5.15984 5.17380 5.18584 5.20183 5.21788 Beta virt. eigenvalues -- 5.22659 5.24845 5.26388 5.27557 5.29603 Beta virt. eigenvalues -- 5.29726 5.32122 5.33540 5.36249 5.36790 Beta virt. eigenvalues -- 5.38366 5.38676 5.40718 5.41653 5.42208 Beta virt. eigenvalues -- 5.44402 5.47668 5.49388 5.51543 5.52372 Beta virt. eigenvalues -- 5.53710 5.58328 5.59717 5.61304 5.63559 Beta virt. eigenvalues -- 5.65787 5.68356 5.69964 5.71262 5.73305 Beta virt. eigenvalues -- 5.79860 5.81160 5.84290 5.87259 5.87758 Beta virt. eigenvalues -- 5.88378 5.91316 5.92069 5.95276 5.96083 Beta virt. eigenvalues -- 5.97351 6.00642 6.02083 6.05469 6.07725 Beta virt. eigenvalues -- 6.10962 6.12909 6.17352 6.18724 6.23270 Beta virt. eigenvalues -- 6.25098 6.28936 6.35981 6.39517 6.43384 Beta virt. eigenvalues -- 6.49519 6.50387 6.54734 6.57915 6.59943 Beta virt. eigenvalues -- 6.61418 6.63562 6.63937 6.68021 6.68960 Beta virt. eigenvalues -- 6.69891 6.71469 6.76997 6.78716 6.81466 Beta virt. eigenvalues -- 6.82529 6.83881 6.88904 6.95881 6.99469 Beta virt. eigenvalues -- 7.06191 7.07737 7.16255 7.17836 7.18153 Beta virt. eigenvalues -- 7.23809 7.24719 7.29237 7.34746 7.41531 Beta virt. eigenvalues -- 7.46278 7.54599 7.67021 7.76821 7.93527 Beta virt. eigenvalues -- 7.96743 8.25190 8.34946 13.28158 14.83118 Beta virt. eigenvalues -- 16.74016 17.26732 17.56957 17.83786 18.16790 Beta virt. eigenvalues -- 18.31583 19.39811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.440546 0.475649 0.017453 -0.011850 -0.056609 -0.041621 2 C 0.475649 7.011871 0.449053 0.412335 -0.693211 0.031864 3 H 0.017453 0.449053 0.369597 -0.013380 -0.096558 0.010386 4 H -0.011850 0.412335 -0.013380 0.406208 -0.014432 -0.007719 5 C -0.056609 -0.693211 -0.096558 -0.014432 6.117596 -0.467609 6 C -0.041621 0.031864 0.010386 -0.007719 -0.467609 6.496436 7 H -0.000950 -0.003544 -0.006811 0.004294 0.035959 0.264152 8 H -0.066998 -0.132121 -0.011427 -0.003983 -0.059134 0.332358 9 C 0.009704 0.005396 0.002804 0.002897 0.037409 -0.012338 10 H 0.005450 0.016042 0.001051 0.000065 -0.009852 -0.050950 11 H 0.001659 0.001650 0.002001 -0.000974 0.006413 -0.025996 12 C -0.002162 -0.017673 0.000011 0.000076 -0.076015 0.053166 13 H -0.000200 0.000369 0.000068 0.000033 0.003031 0.008183 14 H 0.000020 -0.000397 -0.000508 0.000215 -0.013399 -0.005704 15 C -0.000991 -0.062724 -0.013852 -0.017734 -0.173723 -0.088691 16 H -0.004424 -0.039104 -0.003631 0.000003 0.025394 -0.019279 17 H -0.000514 0.015307 -0.001332 0.000328 -0.069205 -0.049850 18 H -0.002728 -0.015822 -0.001898 -0.008406 -0.075671 0.027490 19 O 0.018153 0.016997 0.006299 -0.000629 -0.752638 0.328074 20 H -0.009056 -0.061267 -0.002977 -0.000833 0.088851 -0.050594 21 O 0.000334 0.001074 -0.000450 0.000036 -0.002526 0.002495 22 O 0.000000 -0.000453 0.000348 0.000011 -0.001264 0.000366 7 8 9 10 11 12 1 H -0.000950 -0.066998 0.009704 0.005450 0.001659 -0.002162 2 C -0.003544 -0.132121 0.005396 0.016042 0.001650 -0.017673 3 H -0.006811 -0.011427 0.002804 0.001051 0.002001 0.000011 4 H 0.004294 -0.003983 0.002897 0.000065 -0.000974 0.000076 5 C 0.035959 -0.059134 0.037409 -0.009852 0.006413 -0.076015 6 C 0.264152 0.332358 -0.012338 -0.050950 -0.025996 0.053166 7 H 0.583452 -0.091858 -0.007961 0.044644 -0.056945 -0.038957 8 H -0.091858 0.843866 -0.194413 -0.134934 0.016064 0.079983 9 C -0.007961 -0.194413 6.088447 0.511897 0.352786 -0.281562 10 H 0.044644 -0.134934 0.511897 0.803563 -0.158511 -0.192258 11 H -0.056945 0.016064 0.352786 -0.158511 0.627940 0.026779 12 C -0.038957 0.079983 -0.281562 -0.192258 0.026779 6.084815 13 H -0.002228 0.013505 -0.046371 -0.012086 -0.018434 0.372837 14 H -0.012902 0.001219 -0.042204 -0.023800 0.004948 0.376432 15 C -0.021639 0.042905 -0.033159 -0.005476 -0.006968 0.004555 16 H -0.007370 0.009653 -0.001922 -0.001714 -0.001300 0.003686 17 H 0.003498 0.004692 0.001252 -0.012454 -0.012444 0.006012 18 H -0.003144 0.005496 -0.002788 -0.001504 0.003196 0.000274 19 O -0.000053 -0.010332 -0.000858 -0.001715 0.006013 0.003495 20 H -0.004715 0.029708 0.018719 -0.041576 0.004739 0.005153 21 O -0.015753 -0.027335 0.032894 0.004841 0.000453 -0.061773 22 O 0.014407 -0.009862 -0.002339 0.030803 -0.044044 -0.061673 13 14 15 16 17 18 1 H -0.000200 0.000020 -0.000991 -0.004424 -0.000514 -0.002728 2 C 0.000369 -0.000397 -0.062724 -0.039104 0.015307 -0.015822 3 H 0.000068 -0.000508 -0.013852 -0.003631 -0.001332 -0.001898 4 H 0.000033 0.000215 -0.017734 0.000003 0.000328 -0.008406 5 C 0.003031 -0.013399 -0.173723 0.025394 -0.069205 -0.075671 6 C 0.008183 -0.005704 -0.088691 -0.019279 -0.049850 0.027490 7 H -0.002228 -0.012902 -0.021639 -0.007370 0.003498 -0.003144 8 H 0.013505 0.001219 0.042905 0.009653 0.004692 0.005496 9 C -0.046371 -0.042204 -0.033159 -0.001922 0.001252 -0.002788 10 H -0.012086 -0.023800 -0.005476 -0.001714 -0.012454 -0.001504 11 H -0.018434 0.004948 -0.006968 -0.001300 -0.012444 0.003196 12 C 0.372837 0.376432 0.004555 0.003686 0.006012 0.000274 13 H 0.457055 -0.045188 0.000505 0.000346 0.000598 -0.000008 14 H -0.045188 0.443879 0.002045 0.000221 0.001918 -0.000199 15 C 0.000505 0.002045 6.441804 0.406312 0.374589 0.470273 16 H 0.000346 0.000221 0.406312 0.362912 0.001084 -0.006208 17 H 0.000598 0.001918 0.374589 0.001084 0.394026 -0.004606 18 H -0.000008 -0.000199 0.470273 -0.006208 -0.004606 0.415394 19 O 0.001326 0.000596 0.043763 -0.000532 0.002869 -0.003374 20 H 0.000585 -0.000079 0.017110 -0.002446 0.022475 0.000960 21 O -0.074709 0.080884 -0.002552 -0.001316 -0.001746 0.000384 22 O 0.023175 0.002142 0.001034 -0.000048 -0.000099 -0.000452 19 20 21 22 1 H 0.018153 -0.009056 0.000334 0.000000 2 C 0.016997 -0.061267 0.001074 -0.000453 3 H 0.006299 -0.002977 -0.000450 0.000348 4 H -0.000629 -0.000833 0.000036 0.000011 5 C -0.752638 0.088851 -0.002526 -0.001264 6 C 0.328074 -0.050594 0.002495 0.000366 7 H -0.000053 -0.004715 -0.015753 0.014407 8 H -0.010332 0.029708 -0.027335 -0.009862 9 C -0.000858 0.018719 0.032894 -0.002339 10 H -0.001715 -0.041576 0.004841 0.030803 11 H 0.006013 0.004739 0.000453 -0.044044 12 C 0.003495 0.005153 -0.061773 -0.061673 13 H 0.001326 0.000585 -0.074709 0.023175 14 H 0.000596 -0.000079 0.080884 0.002142 15 C 0.043763 0.017110 -0.002552 0.001034 16 H -0.000532 -0.002446 -0.001316 -0.000048 17 H 0.002869 0.022475 -0.001746 -0.000099 18 H -0.003374 0.000960 0.000384 -0.000452 19 O 9.158933 0.100451 -0.000884 -0.000255 20 H 0.100451 0.752675 -0.000709 -0.000451 21 O -0.000884 -0.000709 8.547348 -0.296622 22 O -0.000255 -0.000451 -0.296622 8.696148 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004360 -0.001476 -0.000370 0.000502 0.004048 -0.002771 2 C -0.001476 0.002677 -0.000440 0.001104 -0.006336 0.002909 3 H -0.000370 -0.000440 0.000602 0.000122 0.002350 -0.001986 4 H 0.000502 0.001104 0.000122 0.000062 -0.001324 0.000843 5 C 0.004048 -0.006336 0.002350 -0.001324 0.025555 -0.020903 6 C -0.002771 0.002909 -0.001986 0.000843 -0.020903 0.015761 7 H -0.000148 -0.001682 0.000984 0.000027 0.013470 -0.013221 8 H 0.002860 0.003219 -0.000717 -0.000291 -0.013059 0.020586 9 C -0.000228 -0.000431 -0.000341 0.000121 -0.002914 0.001948 10 H -0.000322 -0.001358 0.000235 0.000055 0.015032 -0.025641 11 H 0.000083 0.000416 -0.000404 0.000026 -0.011759 0.015407 12 C -0.000152 -0.000151 0.000020 0.000019 -0.000665 0.006849 13 H -0.000027 0.000004 0.000065 -0.000005 -0.000322 -0.002614 14 H 0.000023 -0.000073 0.000060 -0.000020 -0.000947 0.000071 15 C 0.001442 0.000178 0.000197 -0.000806 -0.002483 0.001398 16 H 0.000168 -0.000833 0.000524 -0.000029 0.007645 -0.005104 17 H 0.000212 -0.000208 0.000404 -0.000073 0.003841 -0.001227 18 H 0.000131 0.001356 -0.000966 -0.000188 -0.010557 0.007017 19 O 0.000522 0.000556 -0.000291 -0.000270 -0.003775 0.003350 20 H -0.000016 0.000324 0.000107 0.000091 0.001392 -0.000161 21 O 0.000045 0.000369 -0.000347 0.000007 -0.004460 0.002357 22 O -0.000058 -0.000053 0.000111 0.000018 0.004259 0.001683 7 8 9 10 11 12 1 H -0.000148 0.002860 -0.000228 -0.000322 0.000083 -0.000152 2 C -0.001682 0.003219 -0.000431 -0.001358 0.000416 -0.000151 3 H 0.000984 -0.000717 -0.000341 0.000235 -0.000404 0.000020 4 H 0.000027 -0.000291 0.000121 0.000055 0.000026 0.000019 5 C 0.013470 -0.013059 -0.002914 0.015032 -0.011759 -0.000665 6 C -0.013221 0.020586 0.001948 -0.025641 0.015407 0.006849 7 H 0.007377 -0.006980 0.000619 0.009715 -0.010228 0.002822 8 H -0.006980 -0.005910 0.005494 -0.009070 0.007643 -0.000180 9 C 0.000619 0.005494 0.057491 -0.032077 -0.005035 -0.017422 10 H 0.009715 -0.009070 -0.032077 0.120654 -0.064684 -0.015141 11 H -0.010228 0.007643 -0.005035 -0.064684 0.053705 0.005903 12 C 0.002822 -0.000180 -0.017422 -0.015141 0.005903 -0.020986 13 H 0.000254 -0.001505 0.004525 0.001280 0.002072 0.010755 14 H 0.001070 -0.002107 0.000266 -0.005844 0.003556 0.010053 15 C 0.000101 -0.003166 0.001923 0.004098 -0.000017 -0.001447 16 H 0.002517 -0.001643 0.000341 0.001930 -0.002206 0.000394 17 H 0.000751 -0.001388 0.002068 0.001448 0.001254 -0.000299 18 H -0.001653 0.001463 -0.000209 -0.002471 0.002067 -0.000354 19 O -0.001002 0.000807 0.002104 -0.003029 0.002361 -0.000372 20 H 0.000430 -0.000927 -0.000211 0.001493 -0.000873 -0.000114 21 O -0.011739 0.006525 0.005991 -0.008485 0.012090 -0.004383 22 O 0.005483 -0.000694 -0.000072 0.004961 -0.016693 0.010242 13 14 15 16 17 18 1 H -0.000027 0.000023 0.001442 0.000168 0.000212 0.000131 2 C 0.000004 -0.000073 0.000178 -0.000833 -0.000208 0.001356 3 H 0.000065 0.000060 0.000197 0.000524 0.000404 -0.000966 4 H -0.000005 -0.000020 -0.000806 -0.000029 -0.000073 -0.000188 5 C -0.000322 -0.000947 -0.002483 0.007645 0.003841 -0.010557 6 C -0.002614 0.000071 0.001398 -0.005104 -0.001227 0.007017 7 H 0.000254 0.001070 0.000101 0.002517 0.000751 -0.001653 8 H -0.001505 -0.002107 -0.003166 -0.001643 -0.001388 0.001463 9 C 0.004525 0.000266 0.001923 0.000341 0.002068 -0.000209 10 H 0.001280 -0.005844 0.004098 0.001930 0.001448 -0.002471 11 H 0.002072 0.003556 -0.000017 -0.002206 0.001254 0.002067 12 C 0.010755 0.010053 -0.001447 0.000394 -0.000299 -0.000354 13 H -0.005280 -0.000882 -0.000313 -0.000005 -0.000168 -0.000073 14 H -0.000882 0.001749 -0.000597 -0.000027 -0.000189 -0.000034 15 C -0.000313 -0.000597 0.009329 -0.001751 0.000815 -0.006869 16 H -0.000005 -0.000027 -0.001751 0.004953 0.001289 -0.008024 17 H -0.000168 -0.000189 0.000815 0.001289 -0.001599 -0.005274 18 H -0.000073 -0.000034 -0.006869 -0.008024 -0.005274 0.022966 19 O -0.000163 -0.000041 -0.000910 -0.001053 -0.001591 0.002849 20 H -0.000006 -0.000067 -0.000383 0.000233 0.000019 -0.000876 21 O -0.005135 -0.003920 0.000677 -0.000276 0.000395 0.000326 22 O -0.004387 0.002078 0.000746 0.000749 0.000000 -0.000449 19 20 21 22 1 H 0.000522 -0.000016 0.000045 -0.000058 2 C 0.000556 0.000324 0.000369 -0.000053 3 H -0.000291 0.000107 -0.000347 0.000111 4 H -0.000270 0.000091 0.000007 0.000018 5 C -0.003775 0.001392 -0.004460 0.004259 6 C 0.003350 -0.000161 0.002357 0.001683 7 H -0.001002 0.000430 -0.011739 0.005483 8 H 0.000807 -0.000927 0.006525 -0.000694 9 C 0.002104 -0.000211 0.005991 -0.000072 10 H -0.003029 0.001493 -0.008485 0.004961 11 H 0.002361 -0.000873 0.012090 -0.016693 12 C -0.000372 -0.000114 -0.004383 0.010242 13 H -0.000163 -0.000006 -0.005135 -0.004387 14 H -0.000041 -0.000067 -0.003920 0.002078 15 C -0.000910 -0.000383 0.000677 0.000746 16 H -0.001053 0.000233 -0.000276 0.000749 17 H -0.001591 0.000019 0.000395 0.000000 18 H 0.002849 -0.000876 0.000326 -0.000449 19 O 0.001754 -0.001196 0.000427 -0.000210 20 H -0.001196 0.000470 -0.000040 0.000139 21 O 0.000427 -0.000040 0.459901 -0.161602 22 O -0.000210 0.000139 -0.161602 0.858050 Mulliken charges and spin densities: 1 2 1 H 0.229136 0.000107 2 C -1.411290 0.000069 3 H 0.293752 -0.000083 4 H 0.253440 -0.000009 5 C 2.247193 -0.001912 6 C -0.734619 0.006550 7 H 0.324425 -0.001034 8 H 0.362948 0.000962 9 C -0.438287 0.023952 10 H 0.228473 -0.007223 11 H 0.270977 -0.005316 12 C -0.285201 -0.014611 13 H 0.317610 -0.001931 14 H 0.229861 0.004180 15 C -1.377387 0.002164 16 H 0.279681 -0.000208 17 H 0.323604 0.000479 18 H 0.203343 0.000179 19 O -0.915698 0.000827 20 H 0.133278 -0.000171 21 O -0.184368 0.288724 22 O -0.350872 0.704304 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.634962 0.000084 5 C 2.247193 -0.001912 6 C -0.047246 0.006478 9 C 0.061163 0.011414 12 C 0.262270 -0.012362 15 C -0.570759 0.002614 19 O -0.782419 0.000656 21 O -0.184368 0.288724 22 O -0.350872 0.704304 APT charges: 1 1 H -0.005073 2 C 0.004208 3 H 0.000591 4 H -0.013457 5 C 0.514884 6 C 0.007000 7 H -0.008119 8 H -0.029605 9 C 0.015011 10 H -0.006980 11 H -0.002314 12 C 0.399840 13 H -0.027493 14 H -0.006144 15 C -0.025205 16 H 0.003987 17 H -0.017814 18 H -0.007332 19 O -0.630403 20 H 0.236584 21 O -0.297627 22 O -0.104537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013731 5 C 0.514884 6 C -0.030725 9 C 0.005716 12 C 0.366203 15 C -0.046363 19 O -0.393820 21 O -0.297627 22 O -0.104537 Electronic spatial extent (au): = 1680.9734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5765 Y= -1.1440 Z= -0.7503 Tot= 1.4846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3780 YY= -56.7537 ZZ= -53.4763 XY= 9.9554 XZ= 0.4803 YZ= 0.8028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5086 YY= 2.1156 ZZ= 5.3930 XY= 9.9554 XZ= 0.4803 YZ= 0.8028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3940 YYY= -1.5843 ZZZ= -7.0755 XYY= -8.2526 XXY= -8.8176 XXZ= -1.7911 XZZ= 0.5285 YZZ= -5.1864 YYZ= -0.0077 XYZ= 0.0583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1619.4518 YYYY= -320.0221 ZZZZ= -265.1570 XXXY= 63.2277 XXXZ= 3.4724 YYYX= -5.1077 YYYZ= 5.3579 ZZZX= -18.5697 ZZZY= 8.6416 XXYY= -326.1072 XXZZ= -298.1969 YYZZ= -89.8541 XXYZ= -1.1537 YYXZ= -4.3642 ZZXY= -11.6949 N-N= 4.882264106111D+02 E-N=-2.056508310563D+03 KE= 4.593161451482D+02 Exact polarizability: 97.203 -0.920 86.485 2.672 -2.145 82.830 Approx polarizability: 90.700 -3.746 96.356 1.580 -2.885 93.555 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00230 -0.00082 -0.00077 2 C(13) -0.00002 -0.01900 -0.00678 -0.00634 3 H(1) 0.00000 0.00571 0.00204 0.00191 4 H(1) 0.00000 0.01189 0.00424 0.00397 5 C(13) 0.00004 0.04438 0.01584 0.01480 6 C(13) -0.00025 -0.28428 -0.10144 -0.09482 7 H(1) 0.00005 0.20335 0.07256 0.06783 8 H(1) 0.00005 0.21684 0.07737 0.07233 9 C(13) 0.00545 6.12212 2.18453 2.04212 10 H(1) -0.00042 -1.88068 -0.67107 -0.62733 11 H(1) -0.00018 -0.80415 -0.28694 -0.26824 12 C(13) -0.01096 -12.32080 -4.39637 -4.10978 13 H(1) 0.00390 17.44496 6.22480 5.81901 14 H(1) 0.00002 0.08677 0.03096 0.02894 15 C(13) 0.00001 0.00841 0.00300 0.00281 16 H(1) 0.00001 0.05790 0.02066 0.01931 17 H(1) 0.00000 0.01551 0.00553 0.00517 18 H(1) 0.00000 -0.00625 -0.00223 -0.00208 19 O(17) 0.00001 -0.00907 -0.00324 -0.00302 20 H(1) 0.00000 -0.01501 -0.00535 -0.00501 21 O(17) 0.04064 -24.63417 -8.79008 -8.21707 22 O(17) 0.03981 -24.13033 -8.61030 -8.04901 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001109 -0.000604 -0.000505 2 Atom 0.001523 -0.000814 -0.000709 3 Atom 0.001487 -0.000869 -0.000618 4 Atom 0.001003 -0.000514 -0.000489 5 Atom 0.002828 -0.001384 -0.001444 6 Atom 0.006378 -0.002630 -0.003748 7 Atom 0.009145 -0.005207 -0.003938 8 Atom 0.002988 -0.001160 -0.001828 9 Atom 0.013658 -0.008763 -0.004895 10 Atom 0.000799 0.001240 -0.002039 11 Atom 0.006208 -0.004696 -0.001513 12 Atom -0.004404 0.011021 -0.006617 13 Atom -0.010158 0.013545 -0.003387 14 Atom -0.004503 0.012818 -0.008316 15 Atom 0.002394 -0.001252 -0.001143 16 Atom 0.002744 -0.001140 -0.001603 17 Atom 0.002333 -0.001529 -0.000804 18 Atom 0.001337 -0.000695 -0.000642 19 Atom 0.002105 -0.000946 -0.001158 20 Atom 0.001317 -0.000648 -0.000669 21 Atom 1.153282 -0.331075 -0.822207 22 Atom 2.157600 -0.684804 -1.472796 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000399 0.000581 -0.000138 2 Atom -0.000167 0.000515 -0.000050 3 Atom 0.000223 0.000816 0.000064 4 Atom -0.000038 0.000194 -0.000012 5 Atom -0.000600 -0.000018 0.000004 6 Atom -0.002962 0.000724 -0.000207 7 Atom 0.000278 0.004356 -0.000209 8 Atom -0.002907 0.001823 -0.000975 9 Atom 0.001728 -0.019179 -0.004069 10 Atom -0.004004 -0.002865 0.002467 11 Atom -0.006282 -0.008611 0.001789 12 Atom -0.012426 -0.005304 0.004809 13 Atom -0.003118 -0.001332 0.009979 14 Atom -0.007359 0.001560 -0.002806 15 Atom 0.000444 -0.000758 -0.000014 16 Atom 0.001360 -0.000441 -0.000182 17 Atom 0.000283 -0.001805 -0.000187 18 Atom 0.000268 -0.000454 -0.000066 19 Atom -0.000833 -0.000225 0.000099 20 Atom -0.000896 -0.000762 0.000287 21 Atom 0.943711 0.179337 0.124458 22 Atom 1.743488 0.309039 0.169386 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0007 -0.374 -0.134 -0.125 -0.0755 0.6968 0.7133 1 H(1) Bbb -0.0007 -0.365 -0.130 -0.122 0.3578 0.6866 -0.6329 Bcc 0.0014 0.739 0.264 0.247 0.9307 -0.2074 0.3012 Baa -0.0008 -0.112 -0.040 -0.037 -0.0886 0.7539 0.6510 2 C(13) Bbb -0.0008 -0.109 -0.039 -0.036 -0.2074 -0.6532 0.7282 Bcc 0.0016 0.221 0.079 0.074 0.9742 -0.0705 0.2142 Baa -0.0009 -0.483 -0.172 -0.161 -0.3122 0.5721 0.7584 3 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 0.1183 0.8155 -0.5665 Bcc 0.0018 0.953 0.340 0.318 0.9426 0.0872 0.3223 Baa -0.0005 -0.278 -0.099 -0.093 -0.0670 0.7367 0.6729 4 H(1) Bbb -0.0005 -0.271 -0.097 -0.090 -0.1106 -0.6758 0.7288 Bcc 0.0010 0.549 0.196 0.183 0.9916 -0.0256 0.1268 Baa -0.0015 -0.197 -0.070 -0.066 0.1377 0.9876 -0.0755 5 C(13) Bbb -0.0014 -0.194 -0.069 -0.065 0.0146 0.0742 0.9971 Bcc 0.0029 0.391 0.139 0.130 0.9904 -0.1384 -0.0042 Baa -0.0038 -0.510 -0.182 -0.170 -0.0748 -0.0133 0.9971 6 C(13) Bbb -0.0035 -0.472 -0.168 -0.157 0.2843 0.9581 0.0341 Bcc 0.0073 0.982 0.350 0.327 0.9558 -0.2861 0.0679 Baa -0.0055 -2.942 -1.050 -0.981 -0.2214 0.6770 0.7019 7 H(1) Bbb -0.0050 -2.642 -0.943 -0.881 0.1867 0.7359 -0.6509 Bcc 0.0105 5.584 1.992 1.863 0.9572 0.0131 0.2893 Baa -0.0027 -1.420 -0.507 -0.474 0.4182 0.8981 0.1360 8 H(1) Bbb -0.0024 -1.302 -0.465 -0.434 -0.3165 0.0037 0.9486 Bcc 0.0051 2.722 0.971 0.908 0.8514 -0.4398 0.2858 Baa -0.0177 -2.371 -0.846 -0.791 0.4896 0.2820 0.8251 9 C(13) Bbb -0.0084 -1.127 -0.402 -0.376 -0.2363 0.9537 -0.1858 Bcc 0.0261 3.498 1.248 1.167 0.8393 0.1040 -0.5336 Baa -0.0038 -2.037 -0.727 -0.679 0.5333 0.0095 0.8459 10 H(1) Bbb -0.0028 -1.516 -0.541 -0.506 0.5507 0.7552 -0.3557 Bcc 0.0067 3.553 1.268 1.185 -0.6422 0.6555 0.3974 Baa -0.0088 -4.680 -1.670 -1.561 0.5654 0.6473 0.5113 11 H(1) Bbb -0.0051 -2.738 -0.977 -0.913 0.1531 -0.6914 0.7061 Bcc 0.0139 7.417 2.647 2.474 0.8105 -0.3209 -0.4900 Baa -0.0125 -1.680 -0.599 -0.560 0.8201 0.3387 0.4611 12 C(13) Bbb -0.0072 -0.963 -0.344 -0.321 -0.3008 -0.4304 0.8511 Bcc 0.0197 2.643 0.943 0.881 -0.4867 0.8367 0.2511 Baa -0.0106 -5.635 -2.011 -1.880 0.9923 0.1228 0.0134 13 H(1) Bbb -0.0080 -4.270 -1.524 -1.424 0.0392 -0.4152 0.9089 Bcc 0.0186 9.906 3.535 3.304 -0.1172 0.9014 0.4169 Baa -0.0089 -4.736 -1.690 -1.580 -0.3084 0.0184 0.9511 14 H(1) Bbb -0.0071 -3.768 -1.344 -1.257 0.8866 0.3678 0.2803 Bcc 0.0159 8.504 3.034 2.836 -0.3446 0.9297 -0.1297 Baa -0.0014 -0.185 -0.066 -0.062 -0.2183 0.7096 -0.6699 15 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.0646 0.6955 0.7156 Bcc 0.0026 0.349 0.124 0.116 0.9737 0.1129 -0.1977 Baa -0.0017 -0.889 -0.317 -0.297 -0.0294 0.3932 0.9190 16 H(1) Bbb -0.0016 -0.828 -0.296 -0.276 -0.3144 0.8691 -0.3819 Bcc 0.0032 1.718 0.613 0.573 0.9488 0.3001 -0.0980 Baa -0.0017 -0.883 -0.315 -0.294 0.3387 0.4606 0.8204 17 H(1) Bbb -0.0015 -0.814 -0.290 -0.271 -0.2492 0.8847 -0.3939 Bcc 0.0032 1.696 0.605 0.566 0.9073 0.0710 -0.4145 Baa -0.0007 -0.398 -0.142 -0.133 0.1343 0.4513 0.8822 18 H(1) Bbb -0.0007 -0.388 -0.138 -0.129 -0.2071 0.8834 -0.4204 Bcc 0.0015 0.785 0.280 0.262 0.9691 0.1263 -0.2121 Baa -0.0012 0.087 0.031 0.029 -0.1053 -0.6267 0.7721 19 O(17) Bbb -0.0011 0.082 0.029 0.027 0.2344 0.7389 0.6317 Bcc 0.0023 -0.169 -0.060 -0.056 0.9664 -0.2475 -0.0691 Baa -0.0010 -0.531 -0.190 -0.177 0.3871 0.9169 0.0969 20 H(1) Bbb -0.0009 -0.493 -0.176 -0.164 0.2418 -0.2024 0.9490 Bcc 0.0019 1.024 0.366 0.342 0.8898 -0.3439 -0.3000 Baa -0.8576 62.056 22.143 20.700 0.1224 -0.4307 0.8942 21 O(17) Bbb -0.7731 55.938 19.960 18.659 -0.4279 0.7900 0.4391 Bcc 1.6307 -117.994 -42.103 -39.358 0.8955 0.4363 0.0876 Baa -1.5280 110.562 39.451 36.880 -0.3036 0.7466 -0.5919 22 O(17) Bbb -1.4854 107.481 38.352 35.852 -0.3118 0.5092 0.8022 Bcc 3.0133 -218.043 -77.803 -72.731 0.9004 0.4281 0.0782 --------------------------------------------------------------------------------- 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 --- -2.0460 -0.0008 0.0009 0.0014 2.1655 9.1566 Low frequencies --- 34.5039 56.6617 102.6668 Diagonal vibrational polarizability: 73.3416557 25.8871580 105.1338100 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 -- 34.4986 56.6609 102.6665 Red. masses -- 4.0200 6.4116 3.4346 Frc consts -- 0.0028 0.0121 0.0213 IR Inten -- 4.6526 4.9016 1.7225 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.17 -0.14 0.08 -0.17 -0.05 0.01 -0.12 -0.08 2 6 0.07 -0.09 -0.03 0.14 -0.14 -0.01 0.03 -0.07 -0.02 3 1 0.07 -0.18 0.10 0.23 -0.13 0.04 0.10 -0.09 0.05 4 1 0.03 0.00 -0.08 0.15 -0.21 -0.02 0.03 -0.10 -0.04 5 6 -0.01 0.00 0.01 0.09 -0.01 0.01 -0.02 0.05 0.00 6 6 0.03 -0.08 0.08 0.07 0.12 0.03 -0.06 0.23 0.01 7 1 0.00 -0.10 0.09 0.13 0.15 0.02 -0.05 0.35 -0.19 8 1 0.10 -0.08 0.08 0.01 0.12 0.04 -0.12 0.38 0.19 9 6 0.01 -0.15 0.12 0.03 0.16 0.04 0.01 0.01 0.04 10 1 -0.03 -0.22 0.22 0.04 0.21 -0.02 0.12 -0.02 0.17 11 1 0.04 -0.22 0.04 -0.02 0.20 0.09 -0.03 -0.09 -0.06 12 6 -0.01 -0.01 0.16 0.06 0.07 0.06 0.03 -0.08 0.02 13 1 -0.01 -0.12 0.21 0.09 -0.03 0.08 0.08 -0.17 0.01 14 1 -0.05 0.13 0.29 0.14 0.12 0.10 0.07 -0.06 0.04 15 6 -0.12 0.10 0.13 0.19 0.01 0.04 0.11 0.05 0.00 16 1 -0.08 0.05 0.27 0.34 0.05 0.08 0.38 0.14 0.06 17 1 -0.20 0.19 0.17 0.11 0.11 0.07 -0.05 0.19 0.08 18 1 -0.15 0.15 0.06 0.20 -0.11 -0.02 0.12 -0.17 -0.13 19 8 -0.03 0.09 -0.15 -0.04 -0.05 -0.03 -0.19 -0.02 -0.02 20 1 -0.11 0.16 -0.12 -0.02 0.05 -0.05 -0.10 0.12 -0.06 21 8 0.02 0.13 -0.06 -0.04 0.05 -0.01 -0.10 -0.13 -0.02 22 8 0.06 -0.02 -0.22 -0.44 -0.19 -0.10 0.18 -0.02 -0.01 4 5 6 A A A Frequencies -- 145.4566 202.0352 225.5445 Red. masses -- 3.3024 2.9829 1.1310 Frc consts -- 0.0412 0.0717 0.0339 IR Inten -- 0.0995 1.8196 3.9960 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.10 0.01 -0.19 -0.08 0.02 0.39 -0.16 -0.26 2 6 0.14 0.04 -0.07 -0.13 -0.04 0.07 0.01 0.02 0.00 3 1 0.25 0.12 -0.13 -0.24 -0.09 0.07 -0.28 -0.29 0.27 4 1 0.12 -0.06 -0.19 -0.09 0.02 0.23 -0.09 0.51 0.00 5 6 0.03 -0.02 0.02 0.03 0.00 -0.06 0.02 0.00 0.00 6 6 0.07 -0.07 0.12 0.01 -0.03 -0.13 0.01 -0.01 0.01 7 1 0.14 -0.16 0.31 0.05 -0.06 -0.03 0.02 -0.01 0.00 8 1 0.12 -0.21 -0.04 0.01 -0.08 -0.19 0.02 0.00 0.02 9 6 0.00 0.17 0.09 -0.11 0.07 -0.05 0.00 -0.02 0.02 10 1 -0.01 0.31 -0.14 -0.18 0.14 -0.20 0.00 -0.03 0.03 11 1 -0.04 0.34 0.28 -0.26 0.14 0.05 0.02 -0.03 0.01 12 6 0.00 0.01 -0.01 -0.01 -0.02 0.19 -0.02 0.01 -0.02 13 1 0.12 -0.07 -0.09 -0.06 -0.28 0.34 0.00 0.04 -0.05 14 1 0.00 0.00 -0.02 0.20 0.14 0.32 -0.07 -0.01 -0.03 15 6 -0.08 -0.04 -0.01 0.11 0.01 -0.03 0.01 -0.02 -0.02 16 1 -0.22 -0.09 -0.05 0.12 0.02 -0.04 0.24 0.05 0.04 17 1 -0.02 -0.14 -0.03 0.14 0.04 -0.05 -0.19 0.06 0.09 18 1 -0.10 0.09 0.03 0.14 -0.03 0.02 -0.01 -0.19 -0.21 19 8 0.02 -0.02 0.00 0.14 0.04 -0.04 0.03 -0.01 0.01 20 1 -0.03 -0.05 0.03 0.10 -0.04 -0.02 0.18 0.08 -0.05 21 8 -0.24 -0.09 -0.06 -0.12 0.00 0.05 -0.04 0.00 -0.01 22 8 0.07 0.04 -0.04 0.08 -0.02 -0.05 -0.02 0.03 0.02 7 8 9 A A A Frequencies -- 246.9493 271.6318 282.9822 Red. masses -- 2.4929 1.1361 1.1044 Frc consts -- 0.0896 0.0494 0.0521 IR Inten -- 14.7498 3.8306 92.7225 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.11 0.14 -0.10 0.13 0.12 0.15 -0.12 -0.14 2 6 0.04 0.01 -0.01 -0.01 0.04 -0.01 0.02 -0.03 -0.01 3 1 0.19 0.18 -0.17 0.08 0.17 -0.13 -0.06 -0.16 0.12 4 1 0.09 -0.25 -0.02 0.02 -0.11 -0.03 -0.03 0.14 -0.03 5 6 0.05 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.00 6 6 0.02 -0.01 -0.02 0.00 -0.05 0.00 -0.01 0.03 -0.01 7 1 0.01 0.05 -0.12 -0.01 -0.11 0.09 -0.01 0.04 -0.04 8 1 0.04 0.09 0.09 0.02 -0.12 -0.08 -0.04 0.04 0.01 9 6 -0.01 -0.16 0.05 -0.02 0.03 -0.03 0.00 0.03 -0.02 10 1 -0.08 -0.31 0.25 -0.03 0.08 -0.12 -0.03 0.04 -0.05 11 1 0.11 -0.31 -0.14 -0.06 0.10 0.05 -0.02 0.04 0.00 12 6 -0.11 0.00 -0.03 0.01 -0.01 0.00 0.01 0.00 0.00 13 1 -0.05 0.07 -0.12 -0.01 0.00 0.01 0.00 -0.01 0.01 14 1 -0.24 -0.04 -0.06 0.03 -0.01 -0.01 0.04 0.00 -0.01 15 6 0.10 0.04 0.01 -0.01 0.00 0.02 -0.03 0.01 0.00 16 1 0.22 0.07 0.06 0.46 0.13 0.21 -0.08 -0.01 -0.01 17 1 0.03 0.12 0.04 -0.40 0.23 0.23 0.01 -0.02 -0.02 18 1 0.10 -0.07 -0.04 -0.04 -0.32 -0.34 -0.03 0.06 0.03 19 8 0.13 0.06 -0.03 -0.01 0.00 0.01 0.03 0.02 0.02 20 1 -0.28 -0.26 0.15 -0.14 -0.10 0.07 -0.67 -0.53 0.33 21 8 -0.14 -0.02 -0.02 0.04 0.01 0.00 0.02 0.00 0.00 22 8 -0.06 0.08 0.06 0.01 -0.02 -0.02 0.01 -0.02 -0.01 10 11 12 A A A Frequencies -- 352.9233 362.9921 409.7947 Red. masses -- 2.1298 2.5408 2.7003 Frc consts -- 0.1563 0.1972 0.2672 IR Inten -- 2.2742 3.5996 2.5458 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.14 0.02 -0.37 -0.11 0.08 -0.13 0.15 0.14 2 6 -0.05 0.11 -0.01 -0.13 -0.08 0.11 -0.11 0.06 0.02 3 1 -0.22 0.07 -0.05 -0.17 -0.08 0.08 -0.32 0.08 -0.14 4 1 -0.08 0.30 0.02 -0.04 -0.18 0.33 -0.07 0.16 0.19 5 6 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.04 -0.08 -0.05 6 6 0.03 -0.11 0.05 0.05 0.02 0.11 0.09 0.02 -0.04 7 1 -0.01 -0.24 0.23 0.09 0.03 0.13 0.11 0.08 -0.13 8 1 0.18 -0.24 -0.10 0.10 0.02 0.11 0.02 0.07 0.03 9 6 0.01 -0.02 0.05 0.08 0.04 0.12 0.14 -0.01 -0.03 10 1 -0.03 0.00 -0.01 0.11 0.05 0.12 0.09 -0.11 0.11 11 1 0.06 0.03 0.10 0.12 0.05 0.13 0.19 -0.10 -0.13 12 6 -0.02 -0.01 -0.01 0.04 0.02 -0.03 0.16 0.05 0.04 13 1 0.00 0.05 -0.05 0.12 0.11 -0.14 0.20 -0.19 0.11 14 1 -0.07 -0.04 -0.04 -0.07 -0.05 -0.09 0.28 0.18 0.15 15 6 0.18 0.03 0.00 -0.04 -0.08 -0.14 -0.08 0.02 0.07 16 1 0.12 0.05 -0.09 0.07 0.05 -0.29 -0.08 -0.10 0.29 17 1 0.41 0.07 -0.15 -0.13 -0.23 -0.06 -0.16 0.15 0.10 18 1 0.27 -0.03 0.27 -0.05 -0.24 -0.30 -0.13 0.16 0.01 19 8 -0.14 -0.01 -0.06 0.02 0.10 -0.11 -0.05 -0.13 -0.06 20 1 -0.35 -0.05 0.02 -0.22 0.02 -0.01 -0.15 -0.15 -0.01 21 8 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.08 -0.02 -0.04 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.08 0.05 13 14 15 A A A Frequencies -- 438.0586 476.0496 541.6298 Red. masses -- 2.4249 2.6550 3.0435 Frc consts -- 0.2742 0.3545 0.5261 IR Inten -- 5.5458 8.2627 5.3676 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.18 0.12 -0.28 -0.19 -0.22 0.01 0.04 0.17 2 6 -0.06 0.07 -0.03 -0.10 -0.08 -0.08 0.10 0.04 0.16 3 1 -0.23 0.11 -0.20 -0.06 -0.13 0.01 0.00 0.02 0.13 4 1 -0.06 0.19 0.02 -0.03 -0.18 0.06 0.15 0.06 0.33 5 6 0.03 -0.12 -0.04 -0.01 0.07 -0.14 0.15 0.05 0.02 6 6 -0.02 0.09 0.04 0.08 -0.01 0.01 0.10 0.00 -0.11 7 1 0.15 0.28 -0.17 0.10 -0.09 0.16 0.05 -0.07 -0.04 8 1 -0.16 0.26 0.24 0.28 -0.08 -0.09 0.12 -0.06 -0.18 9 6 -0.06 0.07 0.09 0.02 0.00 0.10 -0.01 -0.01 -0.07 10 1 -0.01 0.13 0.03 0.02 0.02 0.08 -0.17 -0.16 0.06 11 1 -0.08 0.11 0.14 0.05 0.01 0.11 0.04 -0.13 -0.20 12 6 -0.10 0.00 -0.04 -0.03 0.02 -0.02 -0.08 0.11 -0.02 13 1 -0.07 0.26 -0.17 0.03 0.18 -0.14 -0.09 0.36 -0.11 14 1 -0.24 -0.17 -0.19 -0.17 -0.10 -0.11 -0.15 -0.10 -0.21 15 6 0.00 -0.03 0.10 -0.01 0.19 -0.07 -0.05 0.02 -0.04 16 1 -0.02 -0.13 0.26 -0.01 0.08 0.13 -0.14 -0.03 -0.04 17 1 0.01 0.12 0.07 -0.04 0.37 -0.08 -0.18 -0.15 0.09 18 1 0.00 0.07 0.15 -0.02 0.29 -0.04 -0.14 0.19 -0.25 19 8 0.09 -0.07 -0.11 0.01 -0.10 0.14 -0.10 -0.05 -0.02 20 1 0.03 -0.07 -0.08 0.28 -0.23 0.04 -0.17 0.09 0.00 21 8 0.05 0.01 0.05 0.00 0.00 0.02 -0.07 0.01 0.12 22 8 0.05 -0.08 -0.05 0.02 -0.03 -0.02 0.06 -0.11 -0.05 16 17 18 A A A Frequencies -- 576.3339 758.0353 785.0690 Red. masses -- 3.0660 1.4782 2.8516 Frc consts -- 0.6000 0.5004 1.0355 IR Inten -- 0.5620 1.4401 3.9339 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 -0.12 0.02 0.02 0.04 0.09 0.05 0.16 2 6 -0.07 -0.02 -0.11 0.02 0.01 0.02 0.08 0.01 0.11 3 1 0.04 -0.01 -0.07 -0.02 0.00 0.01 0.06 0.02 0.09 4 1 -0.12 -0.05 -0.29 0.03 0.04 0.06 0.09 0.03 0.14 5 6 -0.13 -0.03 0.02 0.01 0.00 -0.01 -0.03 -0.03 0.02 6 6 -0.06 -0.04 0.02 -0.07 0.07 0.06 -0.15 -0.10 0.14 7 1 -0.08 -0.05 0.03 0.05 -0.14 0.46 -0.24 0.06 -0.18 8 1 -0.13 -0.08 -0.02 0.00 -0.24 -0.29 -0.33 0.09 0.37 9 6 0.10 0.03 -0.06 -0.08 0.08 0.00 0.02 -0.03 -0.05 10 1 -0.02 -0.21 0.27 0.05 -0.16 0.49 -0.01 0.04 -0.18 11 1 0.39 -0.16 -0.30 0.07 -0.25 -0.37 0.18 0.15 0.12 12 6 0.09 0.21 -0.01 -0.04 0.02 -0.02 0.03 0.04 -0.02 13 1 0.07 0.29 -0.02 -0.07 -0.18 0.09 -0.07 -0.06 0.11 14 1 0.19 0.06 -0.16 0.17 0.11 0.05 0.19 0.09 0.02 15 6 0.01 -0.06 0.04 0.01 0.01 -0.02 -0.01 0.18 -0.15 16 1 0.11 0.02 -0.01 -0.02 -0.02 0.02 0.07 0.24 -0.18 17 1 0.10 0.04 -0.04 -0.03 0.02 0.00 0.06 0.27 -0.21 18 1 0.08 -0.24 0.17 -0.01 0.06 -0.04 0.03 0.10 -0.08 19 8 0.04 0.07 0.02 0.04 -0.04 -0.03 0.06 -0.12 -0.07 20 1 0.10 0.00 0.01 0.02 -0.05 -0.03 0.04 -0.09 -0.07 21 8 -0.10 0.00 0.13 0.05 -0.04 -0.04 -0.02 0.01 0.03 22 8 0.06 -0.11 -0.04 0.00 -0.01 0.02 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 877.4331 900.8368 946.8088 Red. masses -- 3.2206 2.0312 1.5712 Frc consts -- 1.4609 0.9711 0.8299 IR Inten -- 4.4758 1.8197 1.5468 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.00 0.02 -0.24 -0.03 -0.10 -0.15 -0.14 -0.25 2 6 0.00 0.00 0.02 -0.01 -0.02 -0.10 0.03 0.10 0.07 3 1 0.04 0.01 0.02 -0.27 -0.07 -0.18 0.30 -0.03 0.42 4 1 -0.01 -0.02 -0.04 0.10 0.03 0.25 0.09 -0.17 0.10 5 6 -0.01 -0.03 -0.01 0.11 0.00 -0.03 -0.08 0.05 -0.05 6 6 0.08 -0.10 -0.05 0.04 -0.02 0.15 0.07 0.01 0.00 7 1 0.19 0.15 -0.37 0.00 0.06 -0.01 0.14 0.06 -0.03 8 1 -0.03 0.18 0.27 0.03 0.08 0.26 0.13 0.06 0.04 9 6 -0.11 0.03 0.09 0.02 -0.01 -0.11 0.02 0.01 -0.02 10 1 -0.53 -0.12 0.05 0.05 0.01 -0.13 0.05 0.01 -0.01 11 1 0.12 0.05 0.08 0.25 0.09 -0.04 0.11 0.02 -0.02 12 6 -0.06 0.25 0.03 -0.12 0.00 -0.07 -0.06 -0.02 -0.03 13 1 0.06 -0.10 0.07 -0.38 -0.28 0.28 -0.14 -0.11 0.09 14 1 0.09 0.36 0.13 0.27 0.19 0.08 0.07 0.05 0.03 15 6 -0.01 0.02 -0.01 0.03 -0.04 0.01 -0.07 -0.08 0.00 16 1 0.03 0.05 -0.04 -0.04 -0.13 0.12 0.13 -0.09 0.19 17 1 0.03 0.05 -0.05 -0.06 -0.04 0.07 0.12 0.31 -0.20 18 1 0.01 -0.05 0.03 -0.03 0.12 -0.08 0.07 -0.26 0.37 19 8 -0.04 0.05 0.04 -0.03 0.07 0.05 0.01 -0.03 -0.03 20 1 0.02 0.09 0.02 -0.01 0.08 0.04 0.01 -0.08 -0.03 21 8 0.10 -0.16 -0.15 -0.01 0.01 0.03 0.00 0.01 0.01 22 8 0.02 -0.04 0.05 0.01 -0.02 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 952.4682 971.1684 1019.3115 Red. masses -- 1.7717 2.4140 1.3130 Frc consts -- 0.9470 1.3414 0.8038 IR Inten -- 0.3842 52.9461 2.0984 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.08 0.18 -0.19 -0.12 -0.30 -0.28 0.00 -0.06 2 6 -0.06 -0.05 0.02 -0.07 0.06 -0.06 0.08 0.00 -0.07 3 1 0.04 0.07 -0.10 0.12 -0.02 0.16 -0.29 -0.10 -0.14 4 1 -0.20 0.03 -0.34 -0.05 -0.12 -0.11 0.23 0.08 0.44 5 6 -0.05 -0.03 0.08 0.01 0.16 0.08 0.02 0.02 0.00 6 6 0.15 0.00 -0.01 -0.01 0.05 0.03 0.01 -0.01 0.01 7 1 0.37 0.12 -0.04 -0.29 -0.08 0.07 0.03 0.02 -0.03 8 1 0.07 0.05 0.04 0.18 0.03 -0.01 -0.14 -0.02 0.01 9 6 0.02 0.04 -0.04 0.03 -0.06 -0.03 -0.04 0.02 -0.01 10 1 0.11 0.00 0.09 -0.03 0.04 -0.23 -0.10 -0.05 0.05 11 1 0.11 -0.04 -0.13 -0.02 0.10 0.14 -0.11 -0.07 -0.09 12 6 -0.08 -0.06 -0.04 -0.04 0.09 0.03 0.04 -0.02 0.02 13 1 -0.20 -0.17 0.11 -0.06 0.03 0.06 0.10 0.08 -0.07 14 1 0.09 0.01 0.03 -0.08 0.14 0.08 -0.04 -0.09 -0.05 15 6 -0.04 0.10 0.02 0.03 0.01 0.11 -0.08 0.03 0.06 16 1 0.05 0.36 -0.38 -0.08 0.15 -0.24 0.12 0.30 -0.27 17 1 0.08 -0.16 -0.01 -0.05 -0.47 0.27 0.16 -0.11 -0.06 18 1 0.02 -0.21 -0.02 -0.04 -0.04 -0.16 0.06 -0.40 0.21 19 8 0.01 -0.03 0.00 0.06 -0.15 -0.08 0.00 -0.01 0.01 20 1 0.00 0.01 -0.01 -0.04 -0.02 -0.05 0.08 -0.08 -0.02 21 8 0.00 0.02 0.02 0.01 -0.04 -0.03 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 0.01 -0.02 0.02 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1032.8266 1080.1853 1100.3416 Red. masses -- 1.9296 1.7335 2.2750 Frc consts -- 1.2128 1.1917 1.6229 IR Inten -- 1.9649 21.3386 1.3362 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.13 0.29 0.17 0.11 0.25 0.11 0.04 0.11 2 6 0.05 -0.07 0.03 0.05 -0.04 0.05 -0.03 -0.04 0.01 3 1 -0.18 0.02 -0.23 -0.05 0.04 -0.12 -0.02 0.03 -0.08 4 1 0.03 0.16 0.10 0.01 0.12 0.05 -0.09 0.03 -0.13 5 6 -0.05 -0.03 -0.03 -0.06 0.06 -0.10 -0.01 0.00 0.04 6 6 -0.02 0.10 -0.01 -0.02 0.03 -0.03 0.10 0.11 0.16 7 1 -0.14 -0.08 0.19 -0.15 -0.04 0.01 0.08 0.02 0.29 8 1 0.13 -0.08 -0.22 0.42 0.10 0.00 0.30 0.06 0.09 9 6 0.14 -0.05 -0.05 -0.06 -0.05 0.08 -0.13 -0.10 -0.13 10 1 0.32 0.13 -0.22 -0.15 0.00 -0.07 -0.39 -0.10 -0.30 11 1 -0.02 0.10 0.12 0.12 0.08 0.20 -0.42 -0.10 -0.08 12 6 -0.11 0.08 0.09 0.04 0.01 -0.12 0.11 0.04 0.00 13 1 -0.12 0.10 0.08 -0.04 -0.20 0.05 0.07 0.21 -0.04 14 1 -0.36 0.15 0.17 0.38 0.11 -0.05 0.03 -0.08 -0.11 15 6 -0.05 -0.01 -0.02 0.00 -0.02 0.06 -0.02 -0.01 -0.05 16 1 0.07 0.03 0.02 -0.03 0.02 -0.05 0.05 -0.06 0.10 17 1 0.07 0.15 -0.12 0.00 -0.20 0.10 0.02 0.22 -0.12 18 1 0.03 -0.15 0.16 -0.01 -0.10 -0.02 0.03 -0.01 0.14 19 8 0.00 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 -0.01 20 1 0.11 -0.17 -0.03 0.26 -0.39 -0.09 -0.05 0.11 0.01 21 8 0.01 -0.05 -0.05 -0.01 0.03 0.04 -0.01 -0.01 -0.01 22 8 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1153.3081 1193.9451 1234.3203 Red. masses -- 1.6906 1.9017 2.5037 Frc consts -- 1.3249 1.5972 2.2474 IR Inten -- 39.5504 10.4313 2.2243 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.02 -0.03 0.08 0.07 0.17 -0.03 -0.05 -0.12 2 6 0.00 0.04 0.05 0.01 -0.06 0.00 -0.01 0.05 0.00 3 1 0.15 0.02 0.16 -0.10 0.03 -0.18 0.07 -0.02 0.14 4 1 0.01 -0.05 0.01 -0.05 0.11 -0.04 0.04 -0.10 0.03 5 6 -0.06 -0.02 -0.12 -0.03 0.13 0.02 0.04 -0.13 -0.03 6 6 0.01 -0.05 0.09 0.03 -0.04 0.01 -0.05 0.06 -0.03 7 1 0.27 0.11 0.01 -0.39 -0.08 -0.20 0.16 0.02 0.17 8 1 -0.11 0.01 0.16 0.19 0.12 0.16 0.10 -0.04 -0.15 9 6 0.00 0.02 -0.10 0.03 0.11 -0.04 -0.01 -0.08 0.03 10 1 0.10 -0.01 0.02 -0.32 -0.13 0.13 0.13 0.04 -0.08 11 1 -0.10 -0.07 -0.17 0.36 0.05 -0.15 0.14 0.13 0.23 12 6 0.01 0.00 0.08 -0.05 -0.07 0.11 -0.01 0.05 0.05 13 1 -0.02 0.22 0.01 -0.02 0.12 0.00 -0.28 0.20 0.23 14 1 -0.18 -0.13 -0.02 0.07 -0.38 -0.18 0.43 -0.31 -0.31 15 6 0.06 0.02 0.05 0.00 -0.05 -0.02 -0.02 0.04 0.02 16 1 -0.11 -0.01 -0.07 0.01 -0.13 0.15 0.01 0.14 -0.14 17 1 -0.07 -0.29 0.20 -0.03 0.08 -0.02 0.06 -0.05 -0.02 18 1 -0.03 0.09 -0.21 0.00 0.03 0.06 -0.02 -0.06 -0.06 19 8 -0.04 0.05 -0.01 0.01 -0.03 -0.02 0.00 0.02 0.02 20 1 0.33 -0.54 -0.12 0.05 -0.05 -0.03 -0.10 0.15 0.05 21 8 0.00 -0.02 -0.03 0.04 -0.06 0.00 0.05 -0.15 0.08 22 8 -0.01 0.01 0.00 -0.03 0.07 -0.05 -0.05 0.14 -0.12 31 32 33 A A A Frequencies -- 1261.7630 1281.1741 1291.5396 Red. masses -- 2.3339 1.6493 1.7674 Frc consts -- 2.1892 1.5951 1.7370 IR Inten -- 45.3882 25.0003 9.2535 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.08 -0.07 0.08 0.02 0.10 -0.03 -0.01 -0.01 2 6 -0.10 0.00 0.06 -0.02 -0.05 0.01 0.00 0.00 0.00 3 1 0.23 0.15 0.03 -0.01 0.07 -0.16 -0.03 0.01 -0.03 4 1 -0.19 -0.10 -0.34 -0.09 0.11 -0.11 -0.03 0.01 -0.05 5 6 0.26 -0.01 -0.13 0.06 0.17 -0.01 -0.01 0.03 0.04 6 6 -0.04 0.02 0.05 -0.01 -0.09 -0.01 0.06 0.01 0.02 7 1 -0.40 -0.11 0.01 0.23 0.07 -0.09 -0.07 -0.03 0.00 8 1 -0.21 -0.07 -0.03 -0.19 0.01 0.11 -0.43 -0.11 -0.06 9 6 0.02 0.02 0.00 -0.06 -0.03 0.02 0.05 -0.01 0.02 10 1 -0.22 -0.07 -0.03 0.63 0.17 0.17 -0.15 -0.02 -0.10 11 1 0.07 0.01 -0.02 -0.31 -0.07 0.01 -0.34 -0.12 -0.05 12 6 0.00 -0.02 0.01 0.04 0.05 -0.02 -0.05 0.04 -0.06 13 1 0.02 -0.01 -0.02 -0.22 0.18 0.16 0.35 -0.46 -0.20 14 1 -0.05 -0.01 0.02 0.09 0.03 -0.04 -0.12 0.21 0.12 15 6 -0.10 0.00 0.03 -0.02 -0.04 -0.01 0.01 0.00 -0.03 16 1 0.17 0.15 -0.03 0.07 -0.08 0.14 0.00 -0.06 0.07 17 1 0.21 -0.06 -0.14 -0.01 0.01 -0.02 -0.05 0.01 0.02 18 1 0.03 -0.32 0.18 0.04 -0.07 0.19 0.02 0.05 0.06 19 8 -0.04 0.03 0.01 0.00 -0.02 0.00 -0.01 0.01 -0.02 20 1 0.09 -0.12 -0.02 -0.03 -0.01 0.01 0.16 -0.26 -0.07 21 8 0.00 0.02 -0.01 0.00 -0.04 0.01 0.04 -0.08 0.13 22 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.07 -0.09 34 35 36 A A A Frequencies -- 1333.3048 1356.6085 1372.6435 Red. masses -- 1.3696 1.2221 1.4346 Frc consts -- 1.4345 1.3252 1.5926 IR Inten -- 15.6047 3.8707 13.8946 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.04 0.08 0.00 0.01 0.04 -0.14 -0.12 -0.19 2 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 0.03 0.01 3 1 0.10 0.02 0.03 0.04 0.05 -0.07 -0.20 0.00 -0.09 4 1 0.02 0.02 0.10 -0.04 0.11 -0.01 -0.04 -0.13 -0.21 5 6 0.01 0.00 -0.10 0.02 0.09 0.00 0.06 -0.04 0.12 6 6 -0.07 -0.04 0.02 -0.06 0.02 -0.01 -0.01 0.00 -0.02 7 1 0.09 0.07 -0.04 0.61 0.17 0.23 -0.05 -0.03 0.01 8 1 0.47 0.13 0.15 -0.27 -0.09 -0.10 0.29 0.11 0.07 9 6 -0.03 0.02 -0.06 0.00 -0.05 -0.02 -0.10 -0.02 -0.04 10 1 0.19 0.04 0.06 -0.22 -0.06 -0.17 0.35 0.10 0.07 11 1 0.03 0.00 -0.10 0.44 0.16 0.14 0.28 0.09 0.02 12 6 -0.01 0.01 0.01 -0.02 -0.01 0.03 0.00 0.02 0.03 13 1 0.39 -0.22 -0.24 0.22 -0.11 -0.13 0.28 -0.08 -0.18 14 1 -0.27 0.15 0.15 0.01 -0.09 -0.04 -0.02 0.00 0.00 15 6 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 16 1 -0.03 0.04 -0.05 0.03 -0.03 0.05 0.15 0.10 -0.07 17 1 0.05 -0.05 0.00 0.00 0.00 0.00 0.07 0.18 -0.11 18 1 -0.01 -0.10 -0.04 -0.01 0.01 0.02 -0.06 0.19 -0.03 19 8 0.02 -0.02 0.03 0.00 -0.01 0.00 -0.03 0.03 -0.03 20 1 -0.23 0.37 0.10 0.00 0.00 0.00 0.22 -0.39 -0.09 21 8 0.02 -0.02 0.06 0.00 0.02 -0.01 0.00 0.00 0.01 22 8 -0.01 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1399.9018 1417.7020 1426.9818 Red. masses -- 1.3313 1.3977 1.5063 Frc consts -- 1.5371 1.6551 1.8072 IR Inten -- 7.1237 18.2979 17.1901 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.06 0.06 0.15 0.17 0.17 -0.21 -0.19 -0.18 2 6 -0.02 0.00 -0.02 -0.05 0.00 -0.07 0.07 0.01 0.09 3 1 0.09 -0.02 0.08 0.20 -0.10 0.23 -0.27 0.09 -0.24 4 1 0.03 -0.01 0.10 0.07 -0.02 0.25 -0.07 0.01 -0.33 5 6 -0.01 -0.01 -0.01 0.02 -0.03 0.06 -0.06 0.00 -0.09 6 6 0.03 0.00 0.01 0.03 0.02 -0.02 0.09 0.03 0.02 7 1 -0.12 -0.05 -0.01 -0.10 -0.07 0.05 -0.23 -0.11 0.02 8 1 -0.05 0.00 0.03 -0.06 0.03 0.01 -0.35 -0.05 -0.02 9 6 0.01 -0.03 -0.01 -0.08 -0.01 -0.01 -0.08 -0.03 -0.01 10 1 0.24 0.06 0.01 0.11 0.05 0.02 0.19 0.09 -0.01 11 1 -0.21 -0.03 0.02 0.37 0.09 0.03 0.31 0.07 0.02 12 6 -0.11 0.04 0.06 0.05 -0.01 -0.01 0.02 0.01 0.01 13 1 0.38 -0.14 -0.28 -0.03 0.02 0.04 0.08 -0.04 -0.02 14 1 0.58 -0.27 -0.28 -0.25 0.08 0.10 -0.09 -0.02 0.00 15 6 0.00 0.03 -0.02 0.00 0.08 -0.07 0.02 0.04 0.01 16 1 -0.06 -0.08 0.11 -0.08 -0.21 0.38 -0.24 -0.12 0.06 17 1 -0.05 -0.14 0.05 -0.05 -0.34 0.07 -0.01 -0.08 0.05 18 1 0.07 -0.13 0.08 0.13 -0.30 0.15 0.04 -0.25 -0.11 19 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 20 1 -0.02 0.02 0.01 0.07 -0.11 -0.03 -0.14 0.24 0.06 21 8 -0.01 0.05 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 22 8 0.01 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1430.6884 1478.9206 1489.2671 Red. masses -- 1.3484 1.0835 1.0707 Frc consts -- 1.6262 1.3963 1.3991 IR Inten -- 11.9227 0.3539 1.5293 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.16 0.20 0.11 -0.14 -0.19 0.14 -0.19 -0.26 2 6 -0.04 -0.02 -0.05 -0.02 -0.01 0.01 -0.03 -0.01 0.01 3 1 0.29 -0.03 0.18 0.18 0.21 -0.19 0.20 0.27 -0.26 4 1 0.04 0.12 0.26 0.02 0.11 0.21 0.03 0.12 0.24 5 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.00 -0.02 0.02 6 6 0.09 0.02 0.02 -0.01 -0.01 -0.06 0.01 0.01 0.00 7 1 -0.24 -0.07 -0.06 0.02 -0.25 0.37 -0.03 0.02 -0.05 8 1 -0.32 -0.09 -0.07 -0.06 0.31 0.32 0.03 -0.03 -0.05 9 6 -0.07 -0.02 0.00 0.01 0.01 0.04 0.00 0.00 -0.05 10 1 0.19 0.08 0.00 -0.01 0.17 -0.26 -0.01 -0.26 0.39 11 1 0.22 0.04 0.03 0.06 -0.23 -0.23 -0.13 0.32 0.33 12 6 0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 13 1 0.05 -0.03 -0.01 -0.02 0.09 -0.03 -0.01 -0.16 0.08 14 1 -0.04 -0.02 -0.02 0.06 0.05 0.05 -0.13 -0.09 -0.09 15 6 0.00 -0.08 0.06 0.02 0.00 0.01 0.02 0.00 -0.01 16 1 0.07 0.18 -0.33 -0.22 -0.04 -0.12 -0.16 -0.02 -0.11 17 1 0.07 0.32 -0.08 -0.07 0.20 0.01 -0.15 0.12 0.07 18 1 -0.14 0.28 -0.19 0.03 -0.13 -0.04 0.05 -0.08 0.07 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.04 0.02 0.02 -0.04 -0.01 0.03 -0.04 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1491.4695 1493.6275 1499.2342 Red. masses -- 1.0979 1.0739 1.0679 Frc consts -- 1.4389 1.4116 1.4142 IR Inten -- 5.9745 3.6291 5.3324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 -0.05 -0.25 0.09 0.14 -0.37 -0.08 -0.07 2 6 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.00 -0.04 0.00 3 1 0.08 0.06 -0.05 0.05 -0.09 0.14 0.36 0.16 -0.04 4 1 -0.01 0.09 0.03 -0.07 0.18 -0.13 -0.11 0.52 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 6 6 0.01 0.01 0.02 0.01 0.00 -0.05 -0.01 0.00 0.03 7 1 -0.01 0.06 -0.10 0.00 -0.24 0.34 -0.02 0.15 -0.24 8 1 -0.01 -0.10 -0.10 -0.12 0.27 0.29 0.15 -0.16 -0.17 9 6 -0.01 -0.01 -0.02 0.02 0.00 -0.04 0.00 0.00 0.02 10 1 -0.01 -0.08 0.10 -0.03 -0.20 0.27 0.02 0.10 -0.13 11 1 0.03 0.11 0.10 -0.17 0.20 0.22 0.00 -0.13 -0.13 12 6 -0.04 -0.07 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 13 1 0.07 0.55 -0.35 0.00 0.01 -0.01 -0.01 -0.06 0.04 14 1 0.36 0.41 0.40 0.01 0.02 0.02 -0.02 -0.06 -0.06 15 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.02 0.01 16 1 -0.05 -0.02 -0.01 0.09 -0.03 0.16 -0.03 -0.08 0.16 17 1 -0.02 0.03 0.01 0.30 -0.07 -0.18 0.23 -0.04 -0.14 18 1 0.01 -0.03 -0.01 -0.09 0.00 -0.28 -0.05 -0.10 -0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.05 -0.02 21 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1506.5049 1520.5042 3043.1401 Red. masses -- 1.0769 1.0573 1.0540 Frc consts -- 1.4400 1.4402 5.7507 IR Inten -- 4.0771 8.7624 21.0118 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.15 -0.19 0.41 -0.07 -0.13 0.00 -0.04 0.02 2 6 0.00 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 3 1 0.10 0.19 -0.20 -0.15 0.07 -0.17 -0.01 0.03 0.02 4 1 0.03 0.08 0.15 0.12 -0.33 0.21 0.03 0.01 -0.01 5 6 -0.05 -0.02 -0.02 -0.03 0.03 0.02 0.00 0.00 0.00 6 6 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.05 7 1 -0.05 -0.07 0.07 0.04 0.07 -0.08 0.16 -0.37 -0.21 8 1 -0.06 0.05 0.05 -0.02 -0.08 -0.08 -0.05 0.50 -0.43 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 10 1 0.02 0.03 -0.04 -0.01 0.01 -0.02 -0.07 0.16 0.09 11 1 0.05 -0.02 -0.03 -0.04 -0.02 -0.01 0.02 -0.15 0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.02 14 1 0.00 0.01 0.02 0.03 0.00 -0.01 0.00 -0.01 0.01 15 6 -0.03 0.00 -0.03 -0.02 0.01 0.03 0.00 -0.02 0.02 16 1 0.54 0.16 0.18 -0.01 -0.11 0.24 -0.11 0.22 0.13 17 1 0.05 -0.44 0.04 0.43 -0.02 -0.26 -0.19 -0.07 -0.28 18 1 -0.05 0.42 0.19 -0.13 -0.09 -0.45 0.25 0.05 -0.07 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.09 0.02 0.01 0.00 -0.01 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 -- 3046.9361 3055.0783 3055.6305 Red. masses -- 1.0422 1.0373 1.0612 Frc consts -- 5.7007 5.7041 5.8378 IR Inten -- 4.9203 10.9514 26.7731 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.16 0.11 0.01 -0.44 0.31 0.00 -0.08 0.05 2 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 3 1 -0.07 0.16 0.11 -0.19 0.42 0.29 -0.03 0.08 0.05 4 1 0.17 0.04 -0.06 0.47 0.10 -0.17 0.10 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 7 1 0.09 -0.23 -0.13 -0.03 0.08 0.05 -0.03 0.07 0.04 8 1 -0.03 0.30 -0.26 0.01 -0.12 0.10 0.02 -0.19 0.17 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.06 10 1 0.00 -0.01 -0.01 0.05 -0.13 -0.07 -0.27 0.66 0.38 11 1 -0.01 0.02 -0.02 -0.01 0.07 -0.06 0.05 -0.34 0.30 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 0.00 0.02 0.01 0.02 -0.08 -0.04 -0.09 14 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.04 15 6 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 16 1 0.16 -0.34 -0.20 -0.06 0.12 0.07 0.04 -0.07 -0.04 17 1 0.29 0.11 0.44 -0.10 -0.03 -0.16 0.03 0.01 0.04 18 1 -0.39 -0.08 0.10 0.13 0.03 -0.04 -0.07 -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 52 53 54 A A A Frequencies -- 3080.4695 3089.7658 3110.1557 Red. masses -- 1.0599 1.0976 1.1017 Frc consts -- 5.9255 6.1736 6.2786 IR Inten -- 20.7265 1.6625 34.3382 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 -0.06 0.05 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 1 0.00 0.01 0.00 0.01 -0.02 -0.02 0.02 -0.04 -0.03 4 1 0.00 0.00 0.00 0.01 0.01 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 0.01 0.00 0.02 -0.07 0.00 0.01 -0.04 0.00 7 1 0.04 -0.08 -0.05 -0.25 0.58 0.36 -0.13 0.31 0.19 8 1 0.00 -0.04 0.04 -0.03 0.33 -0.30 -0.02 0.21 -0.20 9 6 0.00 -0.02 0.02 -0.01 0.04 -0.01 0.02 -0.07 0.02 10 1 0.00 0.00 0.00 0.07 -0.16 -0.10 -0.15 0.36 0.22 11 1 -0.03 0.20 -0.18 0.04 -0.29 0.27 -0.06 0.45 -0.42 12 6 0.03 0.06 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 13 1 -0.40 -0.19 -0.47 -0.12 -0.06 -0.14 0.12 0.06 0.14 14 1 0.04 -0.47 0.51 0.01 -0.09 0.10 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 16 1 -0.02 0.03 0.02 0.04 -0.08 -0.04 -0.07 0.15 0.08 17 1 0.00 0.00 0.01 -0.03 -0.01 -0.05 0.12 0.04 0.19 18 1 0.02 0.00 -0.01 -0.04 0.00 0.01 0.19 0.04 -0.06 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 -- 3118.8422 3132.0953 3134.2525 Red. masses -- 1.1003 1.1030 1.1027 Frc consts -- 6.3059 6.3754 6.3826 IR Inten -- 18.6291 3.6145 23.8384 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 0.02 0.00 0.19 -0.15 -0.02 0.60 -0.44 2 6 0.00 0.00 0.00 0.04 -0.04 -0.02 -0.02 -0.08 0.03 3 1 0.01 -0.01 -0.01 -0.17 0.41 0.28 -0.14 0.30 0.22 4 1 -0.01 0.00 0.00 -0.28 -0.07 0.10 0.35 0.06 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.01 -0.04 -0.02 0.00 0.01 0.01 -0.03 0.06 0.04 8 1 0.01 -0.05 0.05 0.00 0.00 0.00 0.00 0.05 -0.04 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.13 -0.08 0.00 0.00 0.00 -0.01 0.02 0.01 11 1 0.03 -0.23 0.21 0.00 0.00 0.00 0.00 0.02 -0.02 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 0.02 14 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 -0.04 -0.05 -0.06 -0.06 0.02 0.03 0.03 -0.01 -0.02 16 1 -0.20 0.39 0.21 0.17 -0.39 -0.21 -0.10 0.22 0.12 17 1 0.37 0.12 0.57 0.02 0.01 0.05 0.02 0.00 0.02 18 1 0.34 0.06 -0.11 0.55 0.12 -0.15 -0.24 -0.05 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 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 -- 3138.2628 3143.1982 3896.4165 Red. masses -- 1.1025 1.1098 1.0663 Frc consts -- 6.3974 6.4599 9.5376 IR Inten -- 41.2415 14.7488 16.9321 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.15 -0.10 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.06 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.15 -0.36 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.63 0.14 -0.21 -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 0.02 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 11 1 0.00 -0.01 0.01 0.01 -0.13 0.12 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.02 -0.08 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.43 0.21 0.49 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.03 -0.47 0.51 0.00 0.00 0.00 15 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.29 -0.16 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.01 0.03 0.02 0.01 0.03 0.00 0.00 0.00 18 1 0.38 0.08 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.06 -0.93 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 -- 588.823202430.785182517.20643 X 0.99946 0.03135 0.00962 Y -0.03102 0.99898 -0.03284 Z -0.01064 0.03252 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14710 0.03563 0.03441 Rotational constants (GHZ): 3.06500 0.74245 0.71696 Zero-point vibrational energy 501404.8 (Joules/Mol) 119.83863 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.64 81.52 147.71 209.28 290.68 (Kelvin) 324.51 355.30 390.82 407.15 507.78 522.26 589.60 630.27 684.93 779.28 829.21 1090.64 1129.54 1262.43 1296.10 1362.24 1370.39 1397.29 1466.56 1486.01 1554.14 1583.14 1659.35 1717.82 1775.91 1815.39 1843.32 1858.24 1918.33 1951.85 1974.93 2014.14 2039.75 2053.11 2058.44 2127.83 2142.72 2145.89 2148.99 2157.06 2167.52 2187.66 4378.39 4383.86 4395.57 4396.37 4432.10 4445.48 4474.81 4487.31 4506.38 4509.48 4515.25 4522.36 5606.07 Zero-point correction= 0.190975 (Hartree/Particle) Thermal correction to Energy= 0.201950 Thermal correction to Enthalpy= 0.202894 Thermal correction to Gibbs Free Energy= 0.153304 Sum of electronic and zero-point Energies= -461.854876 Sum of electronic and thermal Energies= -461.843900 Sum of electronic and thermal Enthalpies= -461.842956 Sum of electronic and thermal Free Energies= -461.892547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.726 39.503 104.373 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.667 Vibrational 124.948 33.541 32.758 Vibration 1 0.594 1.983 5.552 Vibration 2 0.596 1.975 4.570 Vibration 3 0.605 1.947 3.403 Vibration 4 0.617 1.908 2.731 Vibration 5 0.639 1.837 2.114 Vibration 6 0.650 1.802 1.914 Vibration 7 0.661 1.768 1.752 Vibration 8 0.675 1.726 1.586 Vibration 9 0.682 1.705 1.516 Vibration 10 0.729 1.569 1.153 Vibration 11 0.737 1.548 1.109 Vibration 12 0.774 1.449 0.927 Vibration 13 0.798 1.387 0.833 Vibration 14 0.833 1.303 0.721 Vibration 15 0.897 1.158 0.562 Vibration 16 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.305782D-70 -70.514588 -162.365840 Total V=0 0.212636D+18 17.327636 39.898356 Vib (Bot) 0.372867D-84 -84.428446 -194.403681 Vib (Bot) 1 0.599983D+01 0.778139 1.791732 Vib (Bot) 2 0.364591D+01 0.561806 1.293607 Vib (Bot) 3 0.199793D+01 0.300581 0.692112 Vib (Bot) 4 0.139582D+01 0.144829 0.333481 Vib (Bot) 5 0.986162D+00 -0.006052 -0.013934 Vib (Bot) 6 0.874945D+00 -0.058019 -0.133594 Vib (Bot) 7 0.791468D+00 -0.101567 -0.233866 Vib (Bot) 8 0.710890D+00 -0.148197 -0.341237 Vib (Bot) 9 0.678340D+00 -0.168553 -0.388107 Vib (Bot) 10 0.521781D+00 -0.282512 -0.650508 Vib (Bot) 11 0.503935D+00 -0.297625 -0.685308 Vib (Bot) 12 0.431800D+00 -0.364717 -0.839792 Vib (Bot) 13 0.395239D+00 -0.403140 -0.928264 Vib (Bot) 14 0.352510D+00 -0.452829 -1.042677 Vib (Bot) 15 0.292064D+00 -0.534522 -1.230782 Vib (Bot) 16 0.265369D+00 -0.576149 -1.326633 Vib (V=0) 0.259285D+04 3.413778 7.860515 Vib (V=0) 1 0.652063D+01 0.814290 1.874971 Vib (V=0) 2 0.418004D+01 0.621180 1.430320 Vib (V=0) 3 0.255955D+01 0.408163 0.939830 Vib (V=0) 4 0.198267D+01 0.297250 0.684444 Vib (V=0) 5 0.160567D+01 0.205658 0.473544 Vib (V=0) 6 0.150773D+01 0.178325 0.410608 Vib (V=0) 7 0.143617D+01 0.157207 0.361982 Vib (V=0) 8 0.136912D+01 0.136441 0.314166 Vib (V=0) 9 0.134270D+01 0.127979 0.294683 Vib (V=0) 10 0.122267D+01 0.087310 0.201039 Vib (V=0) 11 0.120989D+01 0.082748 0.190533 Vib (V=0) 12 0.116064D+01 0.064699 0.148976 Vib (V=0) 13 0.113735D+01 0.055894 0.128700 Vib (V=0) 14 0.111177D+01 0.046015 0.105954 Vib (V=0) 15 0.107905D+01 0.033042 0.076083 Vib (V=0) 16 0.106606D+01 0.027781 0.063967 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.679472D+06 5.832172 13.429071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000498 0.000002372 -0.000001463 2 6 0.000001394 -0.000002910 -0.000007130 3 1 0.000000118 -0.000002249 -0.000004595 4 1 -0.000000191 0.000001208 0.000000988 5 6 -0.000010496 0.000016006 0.000005481 6 6 0.000001264 -0.000003858 0.000001252 7 1 0.000000455 -0.000000532 0.000001192 8 1 0.000000830 0.000002377 0.000000646 9 6 -0.000008689 0.000001480 -0.000001438 10 1 -0.000001073 0.000000107 0.000004216 11 1 0.000002524 -0.000001816 -0.000000692 12 6 0.000007099 0.000002015 -0.000003711 13 1 0.000000133 -0.000000457 0.000005711 14 1 -0.000000842 -0.000001571 0.000002607 15 6 0.000000312 -0.000000712 -0.000006963 16 1 0.000000068 0.000001201 -0.000002325 17 1 0.000003336 0.000003358 0.000002893 18 1 -0.000003284 0.000000885 -0.000001786 19 8 0.000000630 -0.000014855 -0.000008035 20 1 0.000007963 0.000003380 0.000009059 21 8 -0.000007942 0.000005390 -0.000004083 22 8 0.000005893 -0.000010822 0.000008176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016006 RMS 0.000004943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013518 RMS 0.000003208 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 --- 0.00140 0.00176 0.00279 0.00314 0.00337 Eigenvalues --- 0.00435 0.00444 0.03327 0.03740 0.03843 Eigenvalues --- 0.03930 0.04368 0.04464 0.04524 0.04558 Eigenvalues --- 0.04586 0.04642 0.05806 0.06620 0.06954 Eigenvalues --- 0.07430 0.07680 0.09312 0.10146 0.12121 Eigenvalues --- 0.12297 0.12588 0.12882 0.13052 0.13986 Eigenvalues --- 0.14419 0.15015 0.16029 0.18225 0.18759 Eigenvalues --- 0.20046 0.22457 0.23155 0.26028 0.27570 Eigenvalues --- 0.28630 0.29583 0.31080 0.32535 0.33171 Eigenvalues --- 0.33224 0.33616 0.33785 0.33943 0.34108 Eigenvalues --- 0.34178 0.34246 0.34471 0.34709 0.34764 Eigenvalues --- 0.34860 0.35315 0.37249 0.53739 0.54639 Angle between quadratic step and forces= 76.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034538 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05990 0.00000 0.00000 -0.00001 -0.00001 2.05989 R3 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R4 2.87601 -0.00001 0.00000 -0.00001 -0.00001 2.87599 R5 2.90447 0.00000 0.00000 0.00000 0.00000 2.90446 R6 2.88469 0.00001 0.00000 -0.00001 -0.00001 2.88469 R7 2.70118 0.00001 0.00000 0.00006 0.00006 2.70125 R8 2.06381 0.00000 0.00000 0.00000 0.00000 2.06381 R9 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R10 2.87908 0.00000 0.00000 0.00000 0.00000 2.87908 R11 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R12 2.06154 0.00000 0.00000 -0.00001 -0.00001 2.06153 R13 2.86073 0.00000 0.00000 -0.00002 -0.00002 2.86071 R14 2.05792 0.00000 0.00000 0.00000 0.00000 2.05792 R15 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R16 2.73866 0.00000 0.00000 0.00001 0.00001 2.73867 R17 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R18 2.06303 -0.00001 0.00000 -0.00001 -0.00001 2.06301 R19 2.05903 0.00000 0.00000 0.00000 0.00000 2.05902 R20 1.80937 -0.00001 0.00000 -0.00003 -0.00003 1.80934 R21 2.45902 -0.00001 0.00000 -0.00003 -0.00003 2.45900 A1 1.89562 0.00000 0.00000 -0.00001 -0.00001 1.89561 A2 1.89089 0.00000 0.00000 0.00000 0.00000 1.89088 A3 1.92321 0.00000 0.00000 -0.00002 -0.00002 1.92319 A4 1.89832 0.00000 0.00000 0.00000 0.00000 1.89832 A5 1.93127 0.00000 0.00000 -0.00001 -0.00001 1.93126 A6 1.92371 0.00000 0.00000 0.00004 0.00004 1.92375 A7 1.90633 0.00000 0.00000 -0.00001 -0.00001 1.90632 A8 1.92436 0.00000 0.00000 0.00001 0.00001 1.92438 A9 1.83833 0.00000 0.00000 -0.00002 -0.00002 1.83830 A10 1.95240 0.00000 0.00000 0.00005 0.00005 1.95245 A11 1.92149 0.00000 0.00000 -0.00006 -0.00006 1.92143 A12 1.91755 0.00000 0.00000 0.00002 0.00002 1.91757 A13 1.89379 0.00000 0.00000 0.00002 0.00002 1.89381 A14 1.87672 0.00000 0.00000 -0.00003 -0.00003 1.87669 A15 2.01014 0.00001 0.00000 -0.00001 -0.00001 2.01013 A16 1.86695 0.00000 0.00000 -0.00002 -0.00002 1.86693 A17 1.91092 0.00000 0.00000 0.00003 0.00003 1.91095 A18 1.89998 0.00000 0.00000 0.00001 0.00001 1.89999 A19 1.92095 0.00000 0.00000 -0.00006 -0.00006 1.92089 A20 1.94586 0.00000 0.00000 -0.00001 -0.00001 1.94585 A21 1.97252 0.00000 0.00000 0.00000 0.00000 1.97253 A22 1.87366 0.00000 0.00000 0.00001 0.00001 1.87367 A23 1.86463 0.00000 0.00000 -0.00003 -0.00003 1.86461 A24 1.88175 0.00000 0.00000 0.00008 0.00008 1.88183 A25 1.95445 0.00000 0.00000 0.00001 0.00001 1.95447 A26 1.95518 0.00000 0.00000 0.00000 0.00000 1.95518 A27 1.94963 0.00000 0.00000 0.00007 0.00007 1.94969 A28 1.91864 0.00000 0.00000 -0.00003 -0.00003 1.91861 A29 1.86974 0.00000 0.00000 -0.00002 -0.00002 1.86972 A30 1.80909 0.00000 0.00000 -0.00003 -0.00003 1.80907 A31 1.93542 0.00000 0.00000 -0.00001 -0.00001 1.93541 A32 1.94750 0.00000 0.00000 0.00004 0.00004 1.94753 A33 1.91806 0.00000 0.00000 0.00001 0.00001 1.91807 A34 1.87932 0.00000 0.00000 -0.00002 -0.00002 1.87930 A35 1.89583 0.00000 0.00000 -0.00003 -0.00003 1.89581 A36 1.88608 0.00000 0.00000 0.00001 0.00001 1.88608 A37 1.90241 0.00000 0.00000 0.00000 0.00000 1.90241 A38 1.94709 0.00000 0.00000 0.00000 0.00000 1.94709 D1 1.04996 0.00000 0.00000 0.00012 0.00012 1.05008 D2 -3.08113 0.00000 0.00000 0.00018 0.00018 -3.08094 D3 -1.01335 0.00000 0.00000 0.00020 0.00020 -1.01315 D4 -1.04677 0.00000 0.00000 0.00015 0.00015 -1.04662 D5 1.10533 0.00000 0.00000 0.00022 0.00022 1.10554 D6 -3.11008 0.00000 0.00000 0.00024 0.00024 -3.10984 D7 3.13599 0.00000 0.00000 0.00013 0.00013 3.13611 D8 -0.99510 0.00000 0.00000 0.00019 0.00019 -0.99491 D9 1.07268 0.00000 0.00000 0.00021 0.00021 1.07289 D10 1.08543 0.00000 0.00000 -0.00002 -0.00002 1.08541 D11 -0.92815 0.00000 0.00000 0.00001 0.00001 -0.92814 D12 -3.04934 0.00000 0.00000 0.00002 0.00002 -3.04932 D13 -1.04993 0.00000 0.00000 -0.00007 -0.00007 -1.04999 D14 -3.06351 0.00000 0.00000 -0.00004 -0.00004 -3.06355 D15 1.09848 0.00000 0.00000 -0.00002 -0.00002 1.09846 D16 3.09593 0.00000 0.00000 -0.00009 -0.00009 3.09585 D17 1.08235 0.00000 0.00000 -0.00006 -0.00006 1.08229 D18 -1.03884 0.00000 0.00000 -0.00004 -0.00004 -1.03889 D19 -1.12722 0.00000 0.00000 0.00009 0.00009 -1.12713 D20 3.06096 0.00000 0.00000 0.00010 0.00010 3.06106 D21 0.96910 0.00000 0.00000 0.00006 0.00006 0.96915 D22 0.99781 0.00000 0.00000 0.00011 0.00011 0.99793 D23 -1.09720 0.00000 0.00000 0.00012 0.00012 -1.09707 D24 3.09412 0.00000 0.00000 0.00008 0.00008 3.09421 D25 3.13738 0.00000 0.00000 0.00009 0.00009 3.13747 D26 1.04237 0.00000 0.00000 0.00010 0.00010 1.04248 D27 -1.04949 0.00000 0.00000 0.00006 0.00006 -1.04943 D28 -2.84692 0.00000 0.00000 0.00126 0.00126 -2.84566 D29 1.38317 0.00001 0.00000 0.00132 0.00132 1.38449 D30 -0.77458 0.00000 0.00000 0.00127 0.00127 -0.77330 D31 1.02717 0.00000 0.00000 -0.00035 -0.00035 1.02682 D32 -1.05001 0.00000 0.00000 -0.00031 -0.00031 -1.05033 D33 3.11023 0.00000 0.00000 -0.00042 -0.00042 3.10981 D34 -3.11675 0.00000 0.00000 -0.00031 -0.00031 -3.11705 D35 1.08925 0.00000 0.00000 -0.00027 -0.00027 1.08898 D36 -1.03369 0.00000 0.00000 -0.00037 -0.00037 -1.03406 D37 -1.08138 0.00000 0.00000 -0.00031 -0.00031 -1.08169 D38 3.12462 0.00000 0.00000 -0.00028 -0.00028 3.12434 D39 1.00168 0.00000 0.00000 -0.00038 -0.00038 1.00130 D40 -3.08029 0.00000 0.00000 -0.00020 -0.00020 -3.08049 D41 -0.91533 0.00000 0.00000 -0.00023 -0.00023 -0.91556 D42 1.10559 0.00000 0.00000 -0.00023 -0.00023 1.10536 D43 -0.96504 0.00000 0.00000 -0.00028 -0.00028 -0.96533 D44 1.19992 0.00000 0.00000 -0.00032 -0.00032 1.19960 D45 -3.06235 0.00000 0.00000 -0.00031 -0.00031 -3.06266 D46 1.04423 0.00000 0.00000 -0.00025 -0.00025 1.04398 D47 -3.07400 0.00000 0.00000 -0.00028 -0.00028 -3.07428 D48 -1.05308 0.00000 0.00000 -0.00028 -0.00028 -1.05336 D49 1.22271 0.00000 0.00000 -0.00042 -0.00042 1.22228 D50 -0.92359 0.00000 0.00000 -0.00046 -0.00046 -0.92405 D51 -2.95213 0.00000 0.00000 -0.00041 -0.00041 -2.95254 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001564 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.107557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5219 -DE/DX = 0.0 ! ! R5 R(5,6) 1.537 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5265 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4294 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0932 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5235 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5138 -DE/DX = 0.0 ! ! R14 R(12,13) 1.089 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4492 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0902 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0917 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9575 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3013 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6111 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3398 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1917 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7657 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6537 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2204 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2248 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2579 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.3283 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8641 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.093 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8673 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5063 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.528 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.1725 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9685 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4878 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.8611 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0621 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.4893 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.0171 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.353 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.8355 -DE/DX = 0.0 ! ! A24 A(11,9,12) 107.8161 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.982 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.0236 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.7053 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.9301 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1285 -DE/DX = 0.0 ! ! A30 A(14,12,21) 103.6534 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.8916 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.5834 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.8966 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.6774 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6232 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.0642 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.0003 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.5603 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.1583 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.5356 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0605 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.9756 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 63.3305 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.1944 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.6788 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -57.0152 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4599 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 62.1908 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.1792 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -174.7146 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -60.1565 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.5264 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 62.9382 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.384 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.014 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.5214 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.5847 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.3803 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.5252 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.1704 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.8646 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.2802 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7586 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.7236 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.1315 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -163.1166 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 79.2498 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -44.3799 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 58.8526 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.1614 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 178.203 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -178.5764 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.4096 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -59.226 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.9586 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 179.0274 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 57.3919 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -176.4876 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -52.4446 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 63.3455 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -55.2928 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 68.7502 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -175.4597 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 59.8298 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -176.1272 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -60.3371 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 70.0559 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -52.9177 -DE/DX = 0.0 ! ! 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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 15:23:06 2018.