Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496761/Gau-74455.inp" -scrdir="/scratch/9496761/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 74475. 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-r058-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; ---- M058 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.25401 1.40001 -1.63145 6 -2.37737 1.33231 -0.54624 1 -1.98456 2.24853 -0.09387 1 -3.44706 1.26301 -0.32752 6 -1.64474 0.10075 -0.00637 6 -0.13617 0.21705 -0.33625 1 0.26857 1.09007 0.1888 1 -0.04768 0.42695 -1.40933 6 0.71084 -1.01891 -0.00853 1 0.33445 -1.88749 -0.56608 1 0.6536 -1.27281 1.05693 6 2.18284 -0.87622 -0.38303 1 2.73051 -1.80724 -0.20852 1 2.32965 -0.53717 -1.4114 6 -1.90223 -0.05773 1.49986 1 -1.48817 0.78705 2.06063 1 -1.44787 -0.97307 1.89733 1 -2.97847 -0.10569 1.69189 8 -2.22359 -1.01509 -0.71947 1 -2.00094 -1.83553 -0.26049 8 2.85251 0.09237 0.48617 8 2.9127 1.30021 -0.05465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5313 estimate D2E/DX2 ! ! R5 R(5,6) 1.5486 estimate D2E/DX2 ! ! R6 R(5,15) 1.5363 estimate D2E/DX2 ! ! R7 R(5,19) 1.4452 estimate D2E/DX2 ! ! R8 R(6,7) 1.0962 estimate D2E/DX2 ! ! R9 R(6,8) 1.097 estimate D2E/DX2 ! ! R10 R(6,9) 1.5338 estimate D2E/DX2 ! ! R11 R(9,10) 1.0986 estimate D2E/DX2 ! ! R12 R(9,11) 1.0968 estimate D2E/DX2 ! ! R13 R(9,12) 1.5256 estimate D2E/DX2 ! ! R14 R(12,13) 1.0942 estimate D2E/DX2 ! ! R15 R(12,14) 1.0927 estimate D2E/DX2 ! ! R16 R(12,21) 1.4636 estimate D2E/DX2 ! ! R17 R(15,16) 1.0952 estimate D2E/DX2 ! ! R18 R(15,17) 1.0965 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) 1.3247 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5165 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.2036 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2092 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7381 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.84 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.2651 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.303 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.3915 estimate D2E/DX2 ! ! A9 A(2,5,19) 104.7955 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.326 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.0627 estimate D2E/DX2 ! ! A12 A(15,5,19) 109.6939 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.509 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.5371 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.5908 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.6406 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.605 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.5816 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.8443 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.4256 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.893 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.9833 estimate D2E/DX2 ! ! A23 A(10,9,12) 106.2569 estimate D2E/DX2 ! ! A24 A(11,9,12) 108.0877 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.3597 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.9341 estimate D2E/DX2 ! ! A27 A(9,12,21) 110.9526 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.2957 estimate D2E/DX2 ! ! A29 A(13,12,21) 103.8498 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.9827 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.0424 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.8429 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9629 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.5563 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4081 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.8991 estimate D2E/DX2 ! ! A37 A(5,19,20) 109.2053 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.4409 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 60.2193 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -175.7518 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.715 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.9283 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 64.1007 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -177.8625 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 179.6103 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -56.3608 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 61.676 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 63.4565 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -51.536 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -172.9944 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -59.4276 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -174.42 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 64.1215 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.0373 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 63.0449 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -58.4136 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -63.9591 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.8819 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 56.0221 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 58.31 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -61.849 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 178.2912 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -178.9468 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 60.8943 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.9655 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -163.7896 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 78.7944 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -45.2796 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.4152 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.9576 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 178.4529 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -177.613 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 64.0143 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -58.5752 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -61.4804 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -179.8532 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 57.5573 estimate D2E/DX2 ! ! D40 D(6,9,12,13) -175.3171 estimate D2E/DX2 ! ! D41 D(6,9,12,14) -50.5745 estimate D2E/DX2 ! ! D42 D(6,9,12,21) 69.5332 estimate D2E/DX2 ! ! D43 D(10,9,12,13) -54.2579 estimate D2E/DX2 ! ! D44 D(10,9,12,14) 70.4847 estimate D2E/DX2 ! ! D45 D(10,9,12,21) -169.4075 estimate D2E/DX2 ! ! D46 D(11,9,12,13) 60.2814 estimate D2E/DX2 ! ! D47 D(11,9,12,14) -174.976 estimate D2E/DX2 ! ! D48 D(11,9,12,21) -54.8682 estimate D2E/DX2 ! ! D49 D(9,12,21,22) -96.1737 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 144.0844 estimate D2E/DX2 ! ! D51 D(14,12,21,22) 27.4153 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 -2.254012 1.400006 -1.631451 2 6 0 -2.377366 1.332310 -0.546238 3 1 0 -1.984560 2.248532 -0.093867 4 1 0 -3.447057 1.263014 -0.327524 5 6 0 -1.644742 0.100749 -0.006365 6 6 0 -0.136166 0.217046 -0.336248 7 1 0 0.268569 1.090065 0.188800 8 1 0 -0.047682 0.426945 -1.409334 9 6 0 0.710843 -1.018909 -0.008534 10 1 0 0.334448 -1.887489 -0.566077 11 1 0 0.653604 -1.272814 1.056927 12 6 0 2.182838 -0.876221 -0.383027 13 1 0 2.730508 -1.807244 -0.208518 14 1 0 2.329647 -0.537170 -1.411395 15 6 0 -1.902231 -0.057725 1.499864 16 1 0 -1.488173 0.787051 2.060627 17 1 0 -1.447873 -0.973066 1.897329 18 1 0 -2.978471 -0.105693 1.691889 19 8 0 -2.223591 -1.015091 -0.719469 20 1 0 -2.000936 -1.835534 -0.260490 21 8 0 2.852507 0.092374 0.486165 22 8 0 2.912701 1.300205 -0.054648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094297 0.000000 3 H 1.776729 1.094714 0.000000 4 H 1.772667 1.094019 1.778971 0.000000 5 C 2.167991 1.531321 2.176259 2.168489 0.000000 6 C 2.749949 2.512148 2.757217 3.472193 1.548596 7 H 3.126147 2.756798 2.549223 3.755313 2.162775 8 H 2.421585 2.644248 2.966501 3.664024 2.150657 9 C 4.156366 3.918468 4.236585 4.753636 2.608145 10 H 4.317727 4.209683 4.765233 4.927713 2.860692 11 H 4.777612 4.306227 4.547979 5.016229 2.880913 12 C 5.140565 5.069488 5.216790 6.022883 3.968213 13 H 6.095624 6.005100 6.220477 6.899490 4.777459 14 H 4.981065 5.138037 5.301735 6.147011 4.263428 15 C 3.471867 2.518826 2.804564 2.733164 1.536275 16 H 3.820165 2.807796 2.650315 3.125225 2.183571 17 H 4.328235 3.485647 3.825126 3.734536 2.194513 18 H 3.719753 2.727342 3.117557 2.484142 2.169221 19 O 2.581730 2.358802 3.331629 2.615388 1.445227 20 H 3.523110 3.202903 4.087496 3.420053 1.985106 21 O 5.680734 5.473104 5.327539 6.458869 4.524147 22 O 5.402887 5.312956 4.988389 6.365718 4.712888 6 7 8 9 10 6 C 0.000000 7 H 1.096197 0.000000 8 H 1.096996 1.758913 0.000000 9 C 1.533755 2.163867 2.151301 0.000000 10 H 2.168725 3.072459 2.492732 1.098617 0.000000 11 H 2.187317 2.546585 3.076268 1.096791 1.764604 12 C 2.564215 2.803158 2.779706 1.525573 2.114880 13 H 3.511678 3.822748 3.761901 2.177272 2.423921 14 H 2.793746 3.075152 2.565388 2.195591 2.553183 15 C 2.562380 2.783646 3.483919 3.166590 3.552306 16 H 2.810309 2.584898 3.774297 3.518322 4.168295 17 H 2.850580 3.181470 3.854165 2.880012 3.175092 18 H 3.506593 3.772583 4.300094 4.163705 4.387327 19 O 2.454050 3.386369 2.699993 3.019329 2.707059 20 H 2.774201 3.729832 3.202164 2.843256 2.355865 21 O 3.102269 2.785776 3.480797 2.463007 3.371601 22 O 3.247787 2.663618 3.370701 3.198217 4.131627 11 12 13 14 15 11 H 0.000000 12 C 2.137594 0.000000 13 H 2.490080 1.094166 0.000000 14 H 3.072931 1.092726 1.794628 0.000000 15 C 2.864424 4.571980 5.238478 5.158884 0.000000 16 H 3.136505 4.713199 5.447628 5.327687 1.095238 17 H 2.283053 4.288527 4.752822 5.040567 1.096480 18 H 3.867469 5.615879 6.252940 6.163819 1.094288 19 O 3.391203 4.421436 5.042983 4.630243 2.438291 20 H 3.016426 4.294096 4.731814 4.665220 2.503836 21 O 2.650412 1.463601 2.026331 2.066505 4.863913 22 O 3.599937 2.318914 3.116586 2.357257 5.238707 16 17 18 19 20 16 H 0.000000 17 H 1.768135 0.000000 18 H 1.775936 1.771235 0.000000 19 O 3.393743 2.729677 2.685423 0.000000 20 H 3.539557 2.388705 2.785625 0.966107 0.000000 21 O 4.669369 4.649711 5.957626 5.333554 5.275437 22 O 4.909726 5.290802 6.303400 5.673101 5.832586 21 22 21 O 0.000000 22 O 1.324748 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 -2.254012 1.400006 -1.631451 2 6 0 -2.377366 1.332310 -0.546238 3 1 0 -1.984560 2.248532 -0.093867 4 1 0 -3.447057 1.263014 -0.327524 5 6 0 -1.644742 0.100749 -0.006365 6 6 0 -0.136166 0.217046 -0.336248 7 1 0 0.268569 1.090065 0.188800 8 1 0 -0.047682 0.426945 -1.409334 9 6 0 0.710843 -1.018909 -0.008534 10 1 0 0.334448 -1.887489 -0.566077 11 1 0 0.653604 -1.272814 1.056927 12 6 0 2.182838 -0.876221 -0.383027 13 1 0 2.730508 -1.807244 -0.208518 14 1 0 2.329647 -0.537170 -1.411395 15 6 0 -1.902231 -0.057725 1.499864 16 1 0 -1.488173 0.787051 2.060627 17 1 0 -1.447873 -0.973066 1.897329 18 1 0 -2.978471 -0.105693 1.691889 19 8 0 -2.223591 -1.015091 -0.719469 20 1 0 -2.000936 -1.835534 -0.260490 21 8 0 2.852507 0.092374 0.486165 22 8 0 2.912701 1.300205 -0.054648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8779863 0.7556587 0.7069462 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 484.4281272035 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 484.4134811751 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-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) = -462.043426261 A.U. after 19 cycles NFock= 19 Conv=0.35D-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 -- -19.37411 -19.32569 -19.25418 -10.35852 -10.35417 Alpha occ. eigenvalues -- -10.30721 -10.28991 -10.28411 -10.27502 -1.29287 Alpha occ. eigenvalues -- -1.12452 -0.98980 -0.90930 -0.86605 -0.79633 Alpha occ. eigenvalues -- -0.78232 -0.71315 -0.66611 -0.61833 -0.61060 Alpha occ. eigenvalues -- -0.58371 -0.58279 -0.54853 -0.54014 -0.53063 Alpha occ. eigenvalues -- -0.50352 -0.49234 -0.47149 -0.46816 -0.46106 Alpha occ. eigenvalues -- -0.44626 -0.43496 -0.43042 -0.40436 -0.37283 Alpha occ. eigenvalues -- -0.37111 -0.35925 Alpha virt. eigenvalues -- 0.02534 0.03337 0.03737 0.04367 0.05088 Alpha virt. eigenvalues -- 0.05179 0.05558 0.06371 0.06564 0.07256 Alpha virt. eigenvalues -- 0.07857 0.08382 0.09432 0.09846 0.10695 Alpha virt. eigenvalues -- 0.10777 0.11197 0.11825 0.12004 0.12656 Alpha virt. eigenvalues -- 0.12985 0.13231 0.13469 0.13622 0.13856 Alpha virt. eigenvalues -- 0.14327 0.15025 0.15385 0.15929 0.16524 Alpha virt. eigenvalues -- 0.16650 0.17387 0.18125 0.18585 0.19111 Alpha virt. eigenvalues -- 0.19716 0.19963 0.20455 0.21164 0.21246 Alpha virt. eigenvalues -- 0.22107 0.22651 0.23040 0.23468 0.23676 Alpha virt. eigenvalues -- 0.23854 0.24382 0.25331 0.25619 0.25894 Alpha virt. eigenvalues -- 0.26800 0.27059 0.27395 0.27744 0.28305 Alpha virt. eigenvalues -- 0.28617 0.29514 0.29907 0.29982 0.30762 Alpha virt. eigenvalues -- 0.30892 0.31193 0.32190 0.32566 0.32978 Alpha virt. eigenvalues -- 0.33616 0.34107 0.34753 0.35058 0.35599 Alpha virt. eigenvalues -- 0.36051 0.36250 0.36959 0.37224 0.37426 Alpha virt. eigenvalues -- 0.38105 0.38206 0.38522 0.39134 0.39572 Alpha virt. eigenvalues -- 0.39662 0.40807 0.40995 0.41421 0.41479 Alpha virt. eigenvalues -- 0.41919 0.42502 0.43027 0.43491 0.44200 Alpha virt. eigenvalues -- 0.44298 0.44588 0.45221 0.45392 0.46223 Alpha virt. eigenvalues -- 0.46623 0.46800 0.47570 0.48076 0.48541 Alpha virt. eigenvalues -- 0.49114 0.49494 0.49738 0.50053 0.50466 Alpha virt. eigenvalues -- 0.51376 0.52170 0.52631 0.53157 0.53789 Alpha virt. eigenvalues -- 0.54083 0.54278 0.55052 0.55347 0.56360 Alpha virt. eigenvalues -- 0.57017 0.57274 0.57376 0.57760 0.58152 Alpha virt. eigenvalues -- 0.59321 0.59486 0.60624 0.60877 0.61394 Alpha virt. eigenvalues -- 0.61548 0.62366 0.62848 0.63579 0.64031 Alpha virt. eigenvalues -- 0.64345 0.65547 0.65998 0.67008 0.67745 Alpha virt. eigenvalues -- 0.68353 0.69703 0.69899 0.70692 0.71353 Alpha virt. eigenvalues -- 0.71989 0.73249 0.73441 0.74114 0.74565 Alpha virt. eigenvalues -- 0.75016 0.75609 0.76491 0.77476 0.78390 Alpha virt. eigenvalues -- 0.78578 0.79045 0.79628 0.79767 0.80899 Alpha virt. eigenvalues -- 0.81414 0.81782 0.82063 0.82453 0.83005 Alpha virt. eigenvalues -- 0.83604 0.84419 0.84481 0.85317 0.86238 Alpha virt. eigenvalues -- 0.86936 0.87624 0.88097 0.88681 0.88885 Alpha virt. eigenvalues -- 0.89015 0.90167 0.90874 0.91391 0.92172 Alpha virt. eigenvalues -- 0.92917 0.93311 0.93888 0.94091 0.94460 Alpha virt. eigenvalues -- 0.95810 0.96424 0.96751 0.97193 0.97399 Alpha virt. eigenvalues -- 0.98526 0.99127 0.99577 1.00006 1.00571 Alpha virt. eigenvalues -- 1.01540 1.02084 1.02506 1.03170 1.04147 Alpha virt. eigenvalues -- 1.04795 1.05065 1.05745 1.05991 1.06690 Alpha virt. eigenvalues -- 1.07203 1.07584 1.08160 1.09164 1.09947 Alpha virt. eigenvalues -- 1.10343 1.11075 1.11950 1.12300 1.13114 Alpha virt. eigenvalues -- 1.13463 1.13850 1.14165 1.15527 1.16606 Alpha virt. eigenvalues -- 1.17139 1.17819 1.18393 1.19046 1.19185 Alpha virt. eigenvalues -- 1.20139 1.20663 1.21168 1.21461 1.22844 Alpha virt. eigenvalues -- 1.23223 1.23834 1.24582 1.25149 1.26208 Alpha virt. eigenvalues -- 1.26528 1.27463 1.28654 1.29394 1.29685 Alpha virt. eigenvalues -- 1.30765 1.31437 1.32024 1.32796 1.33491 Alpha virt. eigenvalues -- 1.34792 1.35236 1.36833 1.37348 1.37625 Alpha virt. eigenvalues -- 1.38702 1.39061 1.39828 1.40900 1.41635 Alpha virt. eigenvalues -- 1.43018 1.43828 1.44256 1.45113 1.45877 Alpha virt. eigenvalues -- 1.45978 1.46913 1.47641 1.48477 1.48846 Alpha virt. eigenvalues -- 1.49662 1.50093 1.51275 1.52064 1.53036 Alpha virt. eigenvalues -- 1.53831 1.54507 1.54898 1.55485 1.55607 Alpha virt. eigenvalues -- 1.56587 1.57719 1.58093 1.58516 1.58906 Alpha virt. eigenvalues -- 1.59151 1.60264 1.60896 1.61524 1.62111 Alpha virt. eigenvalues -- 1.62504 1.63354 1.63889 1.64683 1.65096 Alpha virt. eigenvalues -- 1.65524 1.66209 1.67189 1.67736 1.67997 Alpha virt. eigenvalues -- 1.68344 1.69839 1.70733 1.71218 1.71770 Alpha virt. eigenvalues -- 1.72605 1.73338 1.74493 1.75401 1.75899 Alpha virt. eigenvalues -- 1.76409 1.77235 1.78352 1.78960 1.80037 Alpha virt. eigenvalues -- 1.80604 1.81005 1.81553 1.82506 1.83502 Alpha virt. eigenvalues -- 1.83847 1.84644 1.85424 1.86328 1.87788 Alpha virt. eigenvalues -- 1.88008 1.89351 1.89963 1.90320 1.91519 Alpha virt. eigenvalues -- 1.93041 1.93622 1.94364 1.95236 1.96148 Alpha virt. eigenvalues -- 1.97568 1.98196 1.98907 2.00245 2.00743 Alpha virt. eigenvalues -- 2.01340 2.02110 2.02741 2.03227 2.04286 Alpha virt. eigenvalues -- 2.05041 2.06030 2.07916 2.08811 2.09136 Alpha virt. eigenvalues -- 2.10383 2.10911 2.12160 2.13696 2.14082 Alpha virt. eigenvalues -- 2.15118 2.15753 2.16509 2.17331 2.17892 Alpha virt. eigenvalues -- 2.18121 2.19768 2.20057 2.21737 2.22382 Alpha virt. eigenvalues -- 2.23112 2.23261 2.24147 2.25830 2.26782 Alpha virt. eigenvalues -- 2.28413 2.29418 2.31336 2.32944 2.34177 Alpha virt. eigenvalues -- 2.35354 2.36403 2.36671 2.37595 2.38328 Alpha virt. eigenvalues -- 2.39761 2.41763 2.42627 2.44803 2.45261 Alpha virt. eigenvalues -- 2.46617 2.47206 2.48475 2.49577 2.50906 Alpha virt. eigenvalues -- 2.53228 2.55672 2.55927 2.57483 2.59321 Alpha virt. eigenvalues -- 2.62827 2.63424 2.65115 2.66953 2.69174 Alpha virt. eigenvalues -- 2.70645 2.71817 2.73689 2.75896 2.76661 Alpha virt. eigenvalues -- 2.79401 2.81259 2.82764 2.83912 2.88144 Alpha virt. eigenvalues -- 2.89353 2.89921 2.91849 2.94546 2.96411 Alpha virt. eigenvalues -- 2.99071 3.00075 3.01073 3.02699 3.04379 Alpha virt. eigenvalues -- 3.05976 3.09536 3.11989 3.15944 3.17638 Alpha virt. eigenvalues -- 3.20142 3.24121 3.25340 3.27503 3.28885 Alpha virt. eigenvalues -- 3.29459 3.31434 3.32423 3.33613 3.35043 Alpha virt. eigenvalues -- 3.36101 3.36593 3.38558 3.39662 3.41437 Alpha virt. eigenvalues -- 3.43237 3.43775 3.45005 3.46140 3.46425 Alpha virt. eigenvalues -- 3.48020 3.49549 3.49831 3.52115 3.53167 Alpha virt. eigenvalues -- 3.53883 3.54343 3.55931 3.56609 3.57002 Alpha virt. eigenvalues -- 3.58312 3.59971 3.60673 3.62082 3.62600 Alpha virt. eigenvalues -- 3.64301 3.64955 3.66263 3.66574 3.68911 Alpha virt. eigenvalues -- 3.69488 3.71163 3.72054 3.72910 3.73357 Alpha virt. eigenvalues -- 3.73799 3.75112 3.76642 3.77122 3.78863 Alpha virt. eigenvalues -- 3.79632 3.80242 3.81132 3.82193 3.82996 Alpha virt. eigenvalues -- 3.83776 3.85571 3.87568 3.88872 3.89576 Alpha virt. eigenvalues -- 3.90403 3.91628 3.93241 3.94206 3.94745 Alpha virt. eigenvalues -- 3.95322 3.96354 3.98973 4.00011 4.01014 Alpha virt. eigenvalues -- 4.02278 4.03046 4.04997 4.05748 4.06619 Alpha virt. eigenvalues -- 4.07695 4.08313 4.09206 4.10555 4.11792 Alpha virt. eigenvalues -- 4.13040 4.13594 4.15210 4.16428 4.18154 Alpha virt. eigenvalues -- 4.20209 4.21118 4.22384 4.23039 4.23750 Alpha virt. eigenvalues -- 4.25373 4.26903 4.29018 4.30301 4.32144 Alpha virt. eigenvalues -- 4.33437 4.34333 4.36011 4.36608 4.38869 Alpha virt. eigenvalues -- 4.40106 4.40504 4.40856 4.43691 4.44778 Alpha virt. eigenvalues -- 4.46580 4.48316 4.49469 4.50405 4.51597 Alpha virt. eigenvalues -- 4.52738 4.53831 4.55508 4.57108 4.57718 Alpha virt. eigenvalues -- 4.58832 4.60059 4.61978 4.62280 4.63650 Alpha virt. eigenvalues -- 4.64590 4.66285 4.67220 4.70272 4.72119 Alpha virt. eigenvalues -- 4.73556 4.74578 4.75466 4.76958 4.78145 Alpha virt. eigenvalues -- 4.78978 4.81469 4.82115 4.85654 4.85965 Alpha virt. eigenvalues -- 4.87473 4.88670 4.91397 4.92205 4.93820 Alpha virt. eigenvalues -- 4.94482 4.97114 4.99501 5.00331 5.02254 Alpha virt. eigenvalues -- 5.04724 5.05508 5.06739 5.07834 5.09645 Alpha virt. eigenvalues -- 5.10745 5.11864 5.12652 5.12746 5.13956 Alpha virt. eigenvalues -- 5.15823 5.16723 5.18464 5.19271 5.21467 Alpha virt. eigenvalues -- 5.22953 5.24239 5.26285 5.27216 5.27758 Alpha virt. eigenvalues -- 5.29483 5.31340 5.32278 5.34052 5.35238 Alpha virt. eigenvalues -- 5.36276 5.38035 5.39030 5.39585 5.41385 Alpha virt. eigenvalues -- 5.45193 5.46058 5.47661 5.50434 5.50698 Alpha virt. eigenvalues -- 5.54847 5.57035 5.57942 5.59917 5.61281 Alpha virt. eigenvalues -- 5.65591 5.66380 5.69049 5.70131 5.76415 Alpha virt. eigenvalues -- 5.78935 5.82623 5.83944 5.85415 5.86050 Alpha virt. eigenvalues -- 5.88642 5.90800 5.91295 5.93777 5.94307 Alpha virt. eigenvalues -- 5.96763 5.99200 6.01859 6.04722 6.07832 Alpha virt. eigenvalues -- 6.10170 6.13024 6.17679 6.19466 6.23023 Alpha virt. eigenvalues -- 6.27046 6.30464 6.38024 6.42906 6.48207 Alpha virt. eigenvalues -- 6.51020 6.52746 6.56714 6.57086 6.58086 Alpha virt. eigenvalues -- 6.61049 6.62279 6.64327 6.67075 6.67977 Alpha virt. eigenvalues -- 6.70437 6.75584 6.78015 6.78577 6.79109 Alpha virt. eigenvalues -- 6.80642 6.86771 6.91282 6.95437 7.03749 Alpha virt. eigenvalues -- 7.04699 7.08789 7.11869 7.15054 7.16021 Alpha virt. eigenvalues -- 7.19308 7.23211 7.30319 7.39260 7.43492 Alpha virt. eigenvalues -- 7.52849 7.64883 7.76131 7.81956 7.94445 Alpha virt. eigenvalues -- 8.21904 8.31506 13.16439 14.50665 16.45429 Alpha virt. eigenvalues -- 17.04916 17.31606 17.52675 17.96394 18.12882 Alpha virt. eigenvalues -- 19.24071 Beta occ. eigenvalues -- -19.36530 -19.30869 -19.25418 -10.35881 -10.35414 Beta occ. eigenvalues -- -10.30692 -10.28990 -10.28411 -10.27503 -1.26426 Beta occ. eigenvalues -- -1.12451 -0.96022 -0.90518 -0.85963 -0.79624 Beta occ. eigenvalues -- -0.77613 -0.70904 -0.66583 -0.60423 -0.59745 Beta occ. eigenvalues -- -0.57954 -0.56452 -0.53885 -0.52982 -0.52249 Beta occ. eigenvalues -- -0.50013 -0.47489 -0.46916 -0.46090 -0.45078 Beta occ. eigenvalues -- -0.44456 -0.43453 -0.42499 -0.40350 -0.36371 Beta occ. eigenvalues -- -0.35228 Beta virt. eigenvalues -- -0.03548 0.02574 0.03366 0.03760 0.04376 Beta virt. eigenvalues -- 0.05125 0.05201 0.05575 0.06409 0.06568 Beta virt. eigenvalues -- 0.07305 0.07869 0.08407 0.09473 0.09864 Beta virt. eigenvalues -- 0.10727 0.10838 0.11239 0.11850 0.12017 Beta virt. eigenvalues -- 0.12724 0.13028 0.13277 0.13493 0.13692 Beta virt. eigenvalues -- 0.13972 0.14571 0.15166 0.15491 0.15994 Beta virt. eigenvalues -- 0.16557 0.16670 0.17413 0.18142 0.18619 Beta virt. eigenvalues -- 0.19177 0.19762 0.20006 0.20648 0.21270 Beta virt. eigenvalues -- 0.21498 0.22129 0.23017 0.23057 0.23601 Beta virt. eigenvalues -- 0.23785 0.23942 0.24602 0.25353 0.25696 Beta virt. eigenvalues -- 0.26005 0.26929 0.27036 0.27432 0.27866 Beta virt. eigenvalues -- 0.28345 0.28653 0.29550 0.29969 0.30087 Beta virt. eigenvalues -- 0.30794 0.31018 0.31331 0.32203 0.32607 Beta virt. eigenvalues -- 0.33011 0.33650 0.34141 0.34809 0.35111 Beta virt. eigenvalues -- 0.35622 0.36087 0.36277 0.36993 0.37263 Beta virt. eigenvalues -- 0.37461 0.38119 0.38217 0.38544 0.39183 Beta virt. eigenvalues -- 0.39602 0.39706 0.40809 0.41022 0.41460 Beta virt. eigenvalues -- 0.41528 0.41931 0.42548 0.43040 0.43516 Beta virt. eigenvalues -- 0.44224 0.44319 0.44592 0.45236 0.45445 Beta virt. eigenvalues -- 0.46260 0.46655 0.46869 0.47601 0.48093 Beta virt. eigenvalues -- 0.48561 0.49144 0.49511 0.49757 0.50082 Beta virt. eigenvalues -- 0.50496 0.51386 0.52255 0.52708 0.53211 Beta virt. eigenvalues -- 0.53809 0.54103 0.54284 0.55114 0.55352 Beta virt. eigenvalues -- 0.56384 0.57104 0.57289 0.57401 0.57824 Beta virt. eigenvalues -- 0.58197 0.59338 0.59528 0.60715 0.60899 Beta virt. eigenvalues -- 0.61444 0.61597 0.62381 0.62887 0.63635 Beta virt. eigenvalues -- 0.64096 0.64399 0.65574 0.66095 0.67033 Beta virt. eigenvalues -- 0.67794 0.68412 0.69709 0.69928 0.70728 Beta virt. eigenvalues -- 0.71424 0.72009 0.73289 0.73465 0.74160 Beta virt. eigenvalues -- 0.74623 0.75152 0.75705 0.76599 0.77559 Beta virt. eigenvalues -- 0.78534 0.78590 0.79094 0.79703 0.79862 Beta virt. eigenvalues -- 0.80962 0.81475 0.81830 0.82112 0.82532 Beta virt. eigenvalues -- 0.83118 0.83656 0.84486 0.84539 0.85500 Beta virt. eigenvalues -- 0.86322 0.87043 0.87718 0.88180 0.88773 Beta virt. eigenvalues -- 0.88950 0.89081 0.90216 0.90964 0.91452 Beta virt. eigenvalues -- 0.92269 0.92967 0.93362 0.93919 0.94135 Beta virt. eigenvalues -- 0.94605 0.95894 0.96505 0.96857 0.97317 Beta virt. eigenvalues -- 0.97460 0.98607 0.99182 0.99627 1.00065 Beta virt. eigenvalues -- 1.00656 1.01791 1.02174 1.02557 1.03176 Beta virt. eigenvalues -- 1.04290 1.04818 1.05103 1.05889 1.06109 Beta virt. eigenvalues -- 1.06743 1.07240 1.07615 1.08395 1.09262 Beta virt. eigenvalues -- 1.09988 1.10426 1.11175 1.12024 1.12373 Beta virt. eigenvalues -- 1.13163 1.13504 1.13986 1.14193 1.15581 Beta virt. eigenvalues -- 1.16651 1.17239 1.17861 1.18418 1.19132 Beta virt. eigenvalues -- 1.19288 1.20174 1.20713 1.21198 1.21496 Beta virt. eigenvalues -- 1.22906 1.23291 1.23922 1.24591 1.25208 Beta virt. eigenvalues -- 1.26325 1.26550 1.27509 1.28705 1.29450 Beta virt. eigenvalues -- 1.29717 1.30778 1.31567 1.32061 1.32831 Beta virt. eigenvalues -- 1.33580 1.34905 1.35274 1.36869 1.37367 Beta virt. eigenvalues -- 1.37672 1.38758 1.39127 1.39865 1.40940 Beta virt. eigenvalues -- 1.41669 1.43028 1.44011 1.44309 1.45147 Beta virt. eigenvalues -- 1.45886 1.46138 1.47031 1.47667 1.48521 Beta virt. eigenvalues -- 1.48954 1.49753 1.50129 1.51341 1.52092 Beta virt. eigenvalues -- 1.53062 1.53915 1.54539 1.54987 1.55536 Beta virt. eigenvalues -- 1.55740 1.56785 1.57740 1.58130 1.58554 Beta virt. eigenvalues -- 1.58977 1.59222 1.60319 1.60930 1.61577 Beta virt. eigenvalues -- 1.62155 1.62549 1.63435 1.63930 1.64733 Beta virt. eigenvalues -- 1.65123 1.65713 1.66246 1.67212 1.67784 Beta virt. eigenvalues -- 1.68026 1.68366 1.69884 1.70824 1.71303 Beta virt. eigenvalues -- 1.71825 1.72660 1.73476 1.74573 1.75468 Beta virt. eigenvalues -- 1.75921 1.76451 1.77291 1.78399 1.78984 Beta virt. eigenvalues -- 1.80085 1.80681 1.81053 1.81583 1.82605 Beta virt. eigenvalues -- 1.83580 1.83928 1.84711 1.85505 1.86382 Beta virt. eigenvalues -- 1.87816 1.88066 1.89401 1.90027 1.90498 Beta virt. eigenvalues -- 1.91596 1.93203 1.93771 1.94429 1.95323 Beta virt. eigenvalues -- 1.96242 1.97642 1.98430 1.98989 2.00347 Beta virt. eigenvalues -- 2.01058 2.01439 2.02248 2.02839 2.03333 Beta virt. eigenvalues -- 2.04478 2.05320 2.06448 2.08093 2.09218 Beta virt. eigenvalues -- 2.09327 2.10539 2.11431 2.12367 2.13880 Beta virt. eigenvalues -- 2.14221 2.15261 2.16073 2.17009 2.17751 Beta virt. eigenvalues -- 2.18170 2.18631 2.20002 2.20391 2.21962 Beta virt. eigenvalues -- 2.22716 2.23374 2.23766 2.24479 2.26015 Beta virt. eigenvalues -- 2.26989 2.28821 2.29689 2.31770 2.33017 Beta virt. eigenvalues -- 2.34394 2.35661 2.36531 2.36969 2.37963 Beta virt. eigenvalues -- 2.38774 2.39904 2.42427 2.42866 2.44925 Beta virt. eigenvalues -- 2.45527 2.46954 2.47631 2.48859 2.49679 Beta virt. eigenvalues -- 2.51349 2.53534 2.55833 2.56070 2.57545 Beta virt. eigenvalues -- 2.59547 2.62968 2.63608 2.65382 2.67119 Beta virt. eigenvalues -- 2.69333 2.70779 2.72047 2.74128 2.76112 Beta virt. eigenvalues -- 2.77045 2.79649 2.81729 2.82946 2.84103 Beta virt. eigenvalues -- 2.88303 2.89462 2.90150 2.92069 2.94848 Beta virt. eigenvalues -- 2.96792 2.99338 3.00203 3.01526 3.02772 Beta virt. eigenvalues -- 3.04457 3.06054 3.09597 3.12098 3.16175 Beta virt. eigenvalues -- 3.17955 3.20908 3.24364 3.25440 3.27866 Beta virt. eigenvalues -- 3.29408 3.29535 3.32009 3.32508 3.33743 Beta virt. eigenvalues -- 3.35487 3.36190 3.36765 3.38632 3.39724 Beta virt. eigenvalues -- 3.41565 3.43322 3.43809 3.45071 3.46199 Beta virt. eigenvalues -- 3.46498 3.48091 3.49571 3.49852 3.52176 Beta virt. eigenvalues -- 3.53190 3.53911 3.54407 3.55951 3.56634 Beta virt. eigenvalues -- 3.57041 3.58325 3.60004 3.60691 3.62118 Beta virt. eigenvalues -- 3.62632 3.64430 3.64989 3.66291 3.66637 Beta virt. eigenvalues -- 3.68932 3.69586 3.71190 3.72070 3.72937 Beta virt. eigenvalues -- 3.73388 3.73841 3.75136 3.76684 3.77176 Beta virt. eigenvalues -- 3.78905 3.79670 3.80302 3.81210 3.82255 Beta virt. eigenvalues -- 3.83067 3.83819 3.85629 3.87630 3.88909 Beta virt. eigenvalues -- 3.89628 3.90469 3.91684 3.93287 3.94230 Beta virt. eigenvalues -- 3.94817 3.95355 3.96495 3.99070 4.00093 Beta virt. eigenvalues -- 4.01084 4.02328 4.03129 4.05078 4.05808 Beta virt. eigenvalues -- 4.06698 4.07721 4.08433 4.09278 4.10650 Beta virt. eigenvalues -- 4.11826 4.13133 4.13730 4.15277 4.16532 Beta virt. eigenvalues -- 4.18425 4.20328 4.21208 4.22633 4.23091 Beta virt. eigenvalues -- 4.24094 4.25473 4.27036 4.29093 4.30475 Beta virt. eigenvalues -- 4.32218 4.33603 4.34505 4.36234 4.37706 Beta virt. eigenvalues -- 4.39068 4.40299 4.40838 4.41142 4.43865 Beta virt. eigenvalues -- 4.44987 4.47436 4.48452 4.49644 4.50473 Beta virt. eigenvalues -- 4.51898 4.52814 4.54066 4.55803 4.57291 Beta virt. eigenvalues -- 4.57769 4.59527 4.60149 4.62133 4.62821 Beta virt. eigenvalues -- 4.63717 4.64943 4.66657 4.67422 4.70333 Beta virt. eigenvalues -- 4.72141 4.73614 4.74782 4.75580 4.77041 Beta virt. eigenvalues -- 4.78344 4.79017 4.81800 4.82268 4.85734 Beta virt. eigenvalues -- 4.86032 4.87519 4.88740 4.91427 4.92287 Beta virt. eigenvalues -- 4.94056 4.94521 4.97165 4.99522 5.00351 Beta virt. eigenvalues -- 5.02380 5.04759 5.05593 5.06818 5.07880 Beta virt. eigenvalues -- 5.09663 5.10876 5.11945 5.12721 5.12861 Beta virt. eigenvalues -- 5.13995 5.15854 5.16811 5.18502 5.19311 Beta virt. eigenvalues -- 5.21588 5.22994 5.24322 5.26350 5.27259 Beta virt. eigenvalues -- 5.27788 5.29495 5.31379 5.32348 5.34090 Beta virt. eigenvalues -- 5.35254 5.36356 5.38063 5.39065 5.39610 Beta virt. eigenvalues -- 5.41418 5.45209 5.46089 5.47708 5.50456 Beta virt. eigenvalues -- 5.50762 5.54932 5.57059 5.58204 5.59950 Beta virt. eigenvalues -- 5.61420 5.65783 5.66447 5.69423 5.70206 Beta virt. eigenvalues -- 5.76605 5.78984 5.82668 5.84105 5.85581 Beta virt. eigenvalues -- 5.86359 5.89100 5.91279 5.92506 5.94201 Beta virt. eigenvalues -- 5.94489 5.97027 5.99234 6.02500 6.05005 Beta virt. eigenvalues -- 6.07958 6.10271 6.13768 6.19762 6.20600 Beta virt. eigenvalues -- 6.26530 6.28536 6.33157 6.38316 6.45194 Beta virt. eigenvalues -- 6.48326 6.53219 6.53760 6.57537 6.58201 Beta virt. eigenvalues -- 6.59033 6.61330 6.62781 6.65404 6.67943 Beta virt. eigenvalues -- 6.68572 6.70990 6.75797 6.78550 6.80419 Beta virt. eigenvalues -- 6.83573 6.85179 6.88372 6.94726 6.98279 Beta virt. eigenvalues -- 7.03859 7.04756 7.13105 7.13863 7.15135 Beta virt. eigenvalues -- 7.17378 7.21886 7.23429 7.31883 7.39351 Beta virt. eigenvalues -- 7.46420 7.52966 7.64904 7.77047 7.83305 Beta virt. eigenvalues -- 7.94448 8.22905 8.31508 13.19287 14.52154 Beta virt. eigenvalues -- 16.45430 17.04919 17.31625 17.52676 17.96397 Beta virt. eigenvalues -- 18.12896 19.24074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415052 0.488367 0.014720 -0.002950 -0.068078 -0.034359 2 C 0.488367 6.918992 0.438362 0.412465 -0.639324 0.045389 3 H 0.014720 0.438362 0.365984 -0.013918 -0.095033 0.009997 4 H -0.002950 0.412465 -0.013918 0.405858 -0.034175 0.003322 5 C -0.068078 -0.639324 -0.095033 -0.034175 6.135889 -0.519007 6 C -0.034359 0.045389 0.009997 0.003322 -0.519007 6.528226 7 H -0.005977 -0.010544 -0.006374 0.002287 0.001535 0.218008 8 H -0.057976 -0.150040 -0.008895 -0.004771 0.010492 0.296728 9 C 0.008538 -0.000766 0.002827 -0.000694 0.036249 0.000922 10 H 0.003286 0.017791 0.001165 -0.000447 -0.009435 -0.042679 11 H 0.000772 -0.004355 0.000939 -0.000839 0.040740 -0.053676 12 C -0.002151 -0.017890 -0.000186 -0.000256 -0.058459 0.021396 13 H -0.000186 0.000686 -0.000077 0.000066 -0.009951 0.024965 14 H 0.000181 0.000283 0.000034 0.000005 0.001335 -0.023223 15 C 0.002919 -0.040886 -0.008809 -0.016353 -0.154542 -0.088280 16 H -0.003504 -0.036587 -0.002560 -0.002538 0.035375 -0.026642 17 H -0.000498 0.011559 -0.001785 0.000612 -0.077185 -0.040826 18 H 0.000473 -0.009171 0.001213 -0.004980 -0.086750 0.028386 19 O 0.019080 0.016688 0.006667 0.000630 -0.701736 0.319105 20 H -0.007742 -0.058874 -0.002612 -0.001127 0.089185 -0.046269 21 O 0.000458 0.000226 0.000118 -0.000116 0.004408 0.030217 22 O 0.000217 0.004860 -0.000151 0.000307 -0.029941 0.066494 7 8 9 10 11 12 1 H -0.005977 -0.057976 0.008538 0.003286 0.000772 -0.002151 2 C -0.010544 -0.150040 -0.000766 0.017791 -0.004355 -0.017890 3 H -0.006374 -0.008895 0.002827 0.001165 0.000939 -0.000186 4 H 0.002287 -0.004771 -0.000694 -0.000447 -0.000839 -0.000256 5 C 0.001535 0.010492 0.036249 -0.009435 0.040740 -0.058459 6 C 0.218008 0.296728 0.000922 -0.042679 -0.053676 0.021396 7 H 0.572801 0.039913 -0.069483 0.004499 -0.037203 0.015038 8 H 0.039913 0.690337 -0.161393 -0.033736 -0.018258 0.043256 9 C -0.069483 -0.161393 5.995967 0.499538 0.416074 -0.179262 10 H 0.004499 -0.033736 0.499538 0.470737 -0.012592 -0.068050 11 H -0.037203 -0.018258 0.416074 -0.012592 0.508986 -0.071010 12 C 0.015038 0.043256 -0.179262 -0.068050 -0.071010 5.929104 13 H 0.000501 0.011228 -0.101673 -0.015080 -0.051839 0.407830 14 H -0.000956 0.000400 0.012432 -0.005648 0.022593 0.332007 15 C -0.006151 0.029958 -0.046731 -0.011693 -0.012795 0.009516 16 H -0.001860 0.010532 0.002385 -0.000962 0.001185 0.002805 17 H 0.009851 0.005631 -0.000167 -0.005088 -0.012562 0.004149 18 H -0.002894 -0.001004 -0.004465 0.000855 -0.000150 -0.000940 19 O -0.000518 -0.017960 -0.005096 0.002984 -0.000465 0.002465 20 H -0.001023 0.020972 0.014327 -0.018708 0.003037 0.000890 21 O -0.025418 -0.014238 0.058550 0.016141 0.002657 -0.084384 22 O -0.051025 -0.000423 -0.020752 -0.005059 0.003134 -0.019722 13 14 15 16 17 18 1 H -0.000186 0.000181 0.002919 -0.003504 -0.000498 0.000473 2 C 0.000686 0.000283 -0.040886 -0.036587 0.011559 -0.009171 3 H -0.000077 0.000034 -0.008809 -0.002560 -0.001785 0.001213 4 H 0.000066 0.000005 -0.016353 -0.002538 0.000612 -0.004980 5 C -0.009951 0.001335 -0.154542 0.035375 -0.077185 -0.086750 6 C 0.024965 -0.023223 -0.088280 -0.026642 -0.040826 0.028386 7 H 0.000501 -0.000956 -0.006151 -0.001860 0.009851 -0.002894 8 H 0.011228 0.000400 0.029958 0.010532 0.005631 -0.001004 9 C -0.101673 0.012432 -0.046731 0.002385 -0.000167 -0.004465 10 H -0.015080 -0.005648 -0.011693 -0.000962 -0.005088 0.000855 11 H -0.051839 0.022593 -0.012795 0.001185 -0.012562 -0.000150 12 C 0.407830 0.332007 0.009516 0.002805 0.004149 -0.000940 13 H 0.513646 -0.068468 0.002554 0.000028 0.001795 -0.000097 14 H -0.068468 0.442668 0.000216 -0.000074 0.000094 -0.000174 15 C 0.002554 0.000216 6.408584 0.397883 0.380350 0.460717 16 H 0.000028 -0.000074 0.397883 0.360660 0.012658 -0.017455 17 H 0.001795 0.000094 0.380350 0.012658 0.409692 -0.034270 18 H -0.000097 -0.000174 0.460717 -0.017455 -0.034270 0.447995 19 O 0.001552 0.000132 0.041745 -0.002756 0.008638 -0.002139 20 H -0.000155 0.000230 0.018419 -0.001415 0.019958 -0.003153 21 O 0.062676 -0.076467 -0.005578 -0.000786 -0.002667 0.000329 22 O 0.002052 0.000245 0.002082 -0.000331 0.000757 0.000049 19 20 21 22 1 H 0.019080 -0.007742 0.000458 0.000217 2 C 0.016688 -0.058874 0.000226 0.004860 3 H 0.006667 -0.002612 0.000118 -0.000151 4 H 0.000630 -0.001127 -0.000116 0.000307 5 C -0.701736 0.089185 0.004408 -0.029941 6 C 0.319105 -0.046269 0.030217 0.066494 7 H -0.000518 -0.001023 -0.025418 -0.051025 8 H -0.017960 0.020972 -0.014238 -0.000423 9 C -0.005096 0.014327 0.058550 -0.020752 10 H 0.002984 -0.018708 0.016141 -0.005059 11 H -0.000465 0.003037 0.002657 0.003134 12 C 0.002465 0.000890 -0.084384 -0.019722 13 H 0.001552 -0.000155 0.062676 0.002052 14 H 0.000132 0.000230 -0.076467 0.000245 15 C 0.041745 0.018419 -0.005578 0.002082 16 H -0.002756 -0.001415 -0.000786 -0.000331 17 H 0.008638 0.019958 -0.002667 0.000757 18 H -0.002139 -0.003153 0.000329 0.000049 19 O 9.090156 0.115690 -0.001620 0.000418 20 H 0.115690 0.713370 -0.000214 -0.000344 21 O -0.001620 -0.000214 8.474855 -0.239482 22 O 0.000418 -0.000344 -0.239482 8.603615 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002481 -0.004494 0.000193 -0.002181 0.010310 -0.003744 2 C -0.004494 0.007481 0.000273 0.003578 -0.013042 0.003227 3 H 0.000193 0.000273 0.000321 0.000160 -0.001316 -0.000571 4 H -0.002181 0.003578 0.000160 0.003515 -0.006851 0.000083 5 C 0.010310 -0.013042 -0.001316 -0.006851 0.028338 -0.000721 6 C -0.003744 0.003227 -0.000571 0.000083 -0.000721 0.013048 7 H 0.001494 -0.005004 0.000619 -0.000778 0.007846 -0.016000 8 H 0.001447 0.000742 -0.000080 0.000046 -0.004945 0.005130 9 C 0.000765 -0.003806 -0.000127 -0.001206 0.006185 -0.003124 10 H -0.000153 -0.002638 -0.000032 -0.000249 0.010608 -0.016107 11 H -0.000083 -0.001363 -0.000062 -0.000136 0.006121 -0.005127 12 C 0.000219 -0.000419 -0.000027 -0.000091 0.000166 -0.001359 13 H 0.000045 0.000485 0.000042 0.000008 -0.004132 0.004825 14 H 0.000050 0.000767 0.000051 0.000042 -0.003843 0.004804 15 C -0.000698 0.008336 0.000445 0.002858 -0.017788 0.006161 16 H 0.000276 0.000522 0.000044 0.000263 -0.002010 0.002297 17 H 0.000098 0.002884 0.000115 0.000723 -0.007953 0.006944 18 H -0.000530 -0.000713 0.000028 -0.000499 0.001652 -0.004236 19 O -0.000775 0.002744 0.000091 0.000902 -0.006545 0.004313 20 H 0.000308 0.000150 0.000000 -0.000072 -0.000534 0.001122 21 O -0.000057 -0.001766 -0.000083 -0.000087 0.008942 -0.013052 22 O -0.000030 0.002012 -0.000078 0.000112 -0.005503 0.015142 7 8 9 10 11 12 1 H 0.001494 0.001447 0.000765 -0.000153 -0.000083 0.000219 2 C -0.005004 0.000742 -0.003806 -0.002638 -0.001363 -0.000419 3 H 0.000619 -0.000080 -0.000127 -0.000032 -0.000062 -0.000027 4 H -0.000778 0.000046 -0.001206 -0.000249 -0.000136 -0.000091 5 C 0.007846 -0.004945 0.006185 0.010608 0.006121 0.000166 6 C -0.016000 0.005130 -0.003124 -0.016107 -0.005127 -0.001359 7 H 0.020102 -0.002753 -0.003420 0.007325 0.007153 0.003026 8 H -0.002753 0.003771 -0.001625 -0.000818 0.002474 0.000641 9 C -0.003420 -0.001625 0.031870 -0.007211 -0.009451 0.003971 10 H 0.007325 -0.000818 -0.007211 0.026729 0.009497 -0.003227 11 H 0.007153 0.002474 -0.009451 0.009497 -0.006874 0.002245 12 C 0.003026 0.000641 0.003971 -0.003227 0.002245 0.002579 13 H -0.004479 -0.000638 0.001283 -0.012107 -0.000626 -0.015478 14 H -0.004668 -0.000965 0.007331 -0.000680 -0.002472 0.000868 15 C -0.007305 -0.001809 -0.001488 -0.003694 -0.001453 -0.000990 16 H -0.000885 -0.000157 0.000384 0.000134 0.000522 -0.000172 17 H -0.003449 -0.000287 -0.001528 -0.002433 -0.000558 -0.000456 18 H 0.001059 0.000013 -0.000065 -0.000141 -0.000426 0.000136 19 O -0.002106 -0.000772 -0.001603 -0.003444 -0.001047 -0.000293 20 H -0.000099 -0.000048 0.000565 0.000103 0.000326 -0.000019 21 O 0.016870 0.001114 -0.012127 0.004545 0.005274 -0.020735 22 O -0.018900 0.001436 0.005506 -0.002001 -0.003703 0.014698 13 14 15 16 17 18 1 H 0.000045 0.000050 -0.000698 0.000276 0.000098 -0.000530 2 C 0.000485 0.000767 0.008336 0.000522 0.002884 -0.000713 3 H 0.000042 0.000051 0.000445 0.000044 0.000115 0.000028 4 H 0.000008 0.000042 0.002858 0.000263 0.000723 -0.000499 5 C -0.004132 -0.003843 -0.017788 -0.002010 -0.007953 0.001652 6 C 0.004825 0.004804 0.006161 0.002297 0.006944 -0.004236 7 H -0.004479 -0.004668 -0.007305 -0.000885 -0.003449 0.001059 8 H -0.000638 -0.000965 -0.001809 -0.000157 -0.000287 0.000013 9 C 0.001283 0.007331 -0.001488 0.000384 -0.001528 -0.000065 10 H -0.012107 -0.000680 -0.003694 0.000134 -0.002433 -0.000141 11 H -0.000626 -0.002472 -0.001453 0.000522 -0.000558 -0.000426 12 C -0.015478 0.000868 -0.000990 -0.000172 -0.000456 0.000136 13 H 0.024683 0.006128 0.000931 -0.000064 0.000445 0.000042 14 H 0.006128 -0.004940 0.000723 -0.000012 0.000195 0.000026 15 C 0.000931 0.000723 0.007760 -0.000366 0.002421 0.003180 16 H -0.000064 -0.000012 -0.000366 -0.001149 -0.001658 0.001945 17 H 0.000445 0.000195 0.002421 -0.001658 0.000310 0.002896 18 H 0.000042 0.000026 0.003180 0.001945 0.002896 -0.004866 19 O 0.000319 0.000294 0.003276 -0.000071 0.001312 0.000200 20 H -0.000107 -0.000137 -0.000822 -0.000117 -0.000438 0.000339 21 O 0.003236 -0.001826 -0.003009 0.000312 -0.000912 -0.000104 22 O -0.001169 -0.005560 0.002839 0.000017 0.000741 -0.000029 19 20 21 22 1 H -0.000775 0.000308 -0.000057 -0.000030 2 C 0.002744 0.000150 -0.001766 0.002012 3 H 0.000091 0.000000 -0.000083 -0.000078 4 H 0.000902 -0.000072 -0.000087 0.000112 5 C -0.006545 -0.000534 0.008942 -0.005503 6 C 0.004313 0.001122 -0.013052 0.015142 7 H -0.002106 -0.000099 0.016870 -0.018900 8 H -0.000772 -0.000048 0.001114 0.001436 9 C -0.001603 0.000565 -0.012127 0.005506 10 H -0.003444 0.000103 0.004545 -0.002001 11 H -0.001047 0.000326 0.005274 -0.003703 12 C -0.000293 -0.000019 -0.020735 0.014698 13 H 0.000319 -0.000107 0.003236 -0.001169 14 H 0.000294 -0.000137 -0.001826 -0.005560 15 C 0.003276 -0.000822 -0.003009 0.002839 16 H -0.000071 -0.000117 0.000312 0.000017 17 H 0.001312 -0.000438 -0.000912 0.000741 18 H 0.000200 0.000339 -0.000104 -0.000029 19 O 0.003073 -0.000333 -0.000432 0.000326 20 H -0.000333 -0.000191 0.000139 -0.000042 21 O -0.000432 0.000139 0.452648 -0.149734 22 O 0.000326 -0.000042 -0.149734 0.850222 Mulliken charges and spin densities: 1 2 1 H 0.229358 -0.000022 2 C -1.387234 -0.000044 3 H 0.298376 0.000006 4 H 0.257612 0.000141 5 C 2.128408 0.004984 6 C -0.718194 0.003057 7 H 0.354992 -0.004352 8 H 0.309248 0.001917 9 C -0.457326 0.011080 10 H 0.212181 0.004005 11 H 0.275626 0.000229 12 C -0.266146 -0.014717 13 H 0.217949 0.003673 14 H 0.362155 -0.003823 15 C -1.363126 -0.000493 16 H 0.273957 0.000056 17 H 0.309306 -0.000588 18 H 0.227625 -0.000093 19 O -0.893661 -0.000571 20 H 0.145557 0.000093 21 O -0.199662 0.289156 22 O -0.317001 0.706305 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.601888 0.000081 5 C 2.128408 0.004984 6 C -0.053954 0.000622 9 C 0.030480 0.015315 12 C 0.313958 -0.014867 15 C -0.552238 -0.001118 19 O -0.748104 -0.000478 21 O -0.199662 0.289156 22 O -0.317001 0.706305 Electronic spatial extent (au): = 1691.2268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5962 Y= -2.2199 Z= 0.5617 Tot= 2.3662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1501 YY= -53.5642 ZZ= -57.0849 XY= -7.5137 XZ= -5.8344 YZ= -1.0784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5504 YY= 5.0355 ZZ= 1.5149 XY= -7.5137 XZ= -5.8344 YZ= -1.0784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0371 YYY= -12.4546 ZZZ= -1.9412 XYY= -0.7811 XXY= -13.7489 XXZ= 0.9701 XZZ= 7.9254 YZZ= 1.7960 YYZ= 1.1913 XYZ= 4.1627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1593.8445 YYYY= -340.6392 ZZZZ= -256.5363 XXXY= -44.6013 XXXZ= -36.1533 YYYX= 24.3796 YYYZ= 5.7214 ZZZX= 5.3546 ZZZY= -0.3568 XXYY= -315.7752 XXZZ= -305.5329 YYZZ= -104.3511 XXYZ= -8.0950 YYXZ= 0.0031 ZZXY= 0.6481 N-N= 4.844134811751D+02 E-N=-2.048737245000D+03 KE= 4.590179416314D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01332 0.00475 0.00444 2 C(13) -0.00004 -0.04404 -0.01572 -0.01469 3 H(1) 0.00000 -0.00380 -0.00136 -0.00127 4 H(1) 0.00002 0.10455 0.03731 0.03487 5 C(13) 0.00131 1.46807 0.52385 0.48970 6 C(13) 0.00019 0.21568 0.07696 0.07194 7 H(1) 0.00034 1.50705 0.53775 0.50270 8 H(1) 0.00002 0.07864 0.02806 0.02623 9 C(13) 0.01211 13.61837 4.85937 4.54260 10 H(1) 0.00067 3.00246 1.07135 1.00151 11 H(1) -0.00004 -0.19324 -0.06895 -0.06446 12 C(13) -0.01046 -11.76028 -4.19636 -3.92281 13 H(1) 0.00199 8.88098 3.16895 2.96238 14 H(1) 0.00082 3.66237 1.30683 1.22164 15 C(13) -0.00006 -0.07156 -0.02554 -0.02387 16 H(1) 0.00000 0.00371 0.00132 0.00124 17 H(1) 0.00000 -0.00640 -0.00228 -0.00213 18 H(1) 0.00000 0.01082 0.00386 0.00361 19 O(17) -0.00007 0.04000 0.01427 0.01334 20 H(1) 0.00000 -0.00338 -0.00121 -0.00113 21 O(17) 0.04177 -25.32263 -9.03575 -8.44672 22 O(17) 0.03841 -23.28588 -8.30898 -7.76733 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001462 -0.000849 -0.000613 2 Atom 0.001859 -0.000879 -0.000980 3 Atom 0.002031 -0.000860 -0.001171 4 Atom 0.001137 -0.000551 -0.000586 5 Atom 0.004924 -0.002434 -0.002490 6 Atom 0.008265 -0.003849 -0.004416 7 Atom 0.013999 -0.006053 -0.007946 8 Atom 0.004131 -0.002974 -0.001157 9 Atom 0.022508 -0.008390 -0.014119 10 Atom 0.000729 0.001693 -0.002421 11 Atom 0.002394 -0.000004 -0.002390 12 Atom -0.000044 0.006785 -0.006740 13 Atom -0.007947 0.013811 -0.005864 14 Atom -0.007663 0.002481 0.005181 15 Atom 0.001879 -0.001004 -0.000875 16 Atom 0.001949 -0.001285 -0.000664 17 Atom 0.001446 -0.000741 -0.000705 18 Atom 0.001093 -0.000588 -0.000504 19 Atom 0.000833 -0.000024 -0.000809 20 Atom 0.001220 -0.000303 -0.000917 21 Atom 1.120910 -0.686962 -0.433948 22 Atom 2.136889 -1.302062 -0.834827 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000212 0.000841 -0.000109 2 Atom -0.000281 0.000389 -0.000067 3 Atom -0.000832 0.000137 -0.000054 4 Atom -0.000108 0.000126 -0.000019 5 Atom 0.000605 -0.000526 -0.000001 6 Atom 0.003622 0.002992 0.000578 7 Atom -0.000017 -0.000436 -0.000332 8 Atom 0.001518 0.004385 0.000624 9 Atom 0.011858 0.000953 0.000266 10 Atom 0.003754 0.001292 0.002015 11 Atom 0.006477 -0.003481 -0.002757 12 Atom 0.006969 0.006397 0.008415 13 Atom 0.002336 0.000119 0.005582 14 Atom 0.004981 0.006328 0.012635 15 Atom 0.000544 -0.000883 -0.000159 16 Atom 0.000039 -0.001490 -0.000023 17 Atom 0.001039 -0.001099 -0.000434 18 Atom 0.000271 -0.000484 -0.000079 19 Atom 0.001183 0.000273 -0.000097 20 Atom 0.001030 0.000198 0.000098 21 Atom -0.480568 -0.842168 0.263641 22 Atom -0.928074 -1.563689 0.405716 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0009 -0.495 -0.177 -0.165 -0.2524 0.4821 0.8390 1 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 0.2359 0.8715 -0.4298 Bcc 0.0018 0.951 0.339 0.317 0.9384 -0.0894 0.3337 Baa -0.0010 -0.139 -0.050 -0.047 -0.1097 0.2136 0.9707 2 C(13) Bbb -0.0009 -0.121 -0.043 -0.040 0.1272 0.9716 -0.1995 Bcc 0.0019 0.260 0.093 0.087 0.9858 -0.1016 0.1337 Baa -0.0012 -0.630 -0.225 -0.210 0.0029 0.1727 0.9850 3 H(1) Bbb -0.0011 -0.576 -0.205 -0.192 0.2615 0.9506 -0.1675 Bcc 0.0023 1.206 0.430 0.402 0.9652 -0.2580 0.0425 Baa -0.0006 -0.319 -0.114 -0.106 -0.0533 0.2637 0.9631 4 H(1) Bbb -0.0006 -0.296 -0.106 -0.099 0.0806 0.9625 -0.2590 Bcc 0.0012 0.615 0.219 0.205 0.9953 -0.0638 0.0726 Baa -0.0026 -0.342 -0.122 -0.114 0.1014 -0.5102 0.8540 5 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 -0.0335 0.8562 0.5155 Bcc 0.0050 0.672 0.240 0.224 0.9943 0.0809 -0.0697 Baa -0.0052 -0.699 -0.250 -0.233 -0.3109 0.4784 0.8213 6 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 -0.1120 0.8397 -0.5315 Bcc 0.0099 1.330 0.474 0.444 0.9438 0.2572 0.2075 Baa -0.0080 -4.274 -1.525 -1.426 0.0197 0.1674 0.9857 7 H(1) Bbb -0.0060 -3.200 -1.142 -1.067 -0.0028 0.9859 -0.1673 Bcc 0.0140 7.474 2.667 2.493 0.9998 -0.0005 -0.0198 Baa -0.0037 -1.984 -0.708 -0.662 -0.5058 0.3842 0.7723 8 H(1) Bbb -0.0032 -1.685 -0.601 -0.562 0.0594 0.9087 -0.4132 Bcc 0.0069 3.669 1.309 1.224 0.8606 0.1632 0.4825 Baa -0.0141 -1.898 -0.677 -0.633 -0.0332 0.0222 0.9992 9 C(13) Bbb -0.0124 -1.666 -0.594 -0.556 -0.3206 0.9467 -0.0316 Bcc 0.0266 3.564 1.272 1.189 0.9466 0.3214 0.0243 Baa -0.0033 -1.751 -0.625 -0.584 0.1676 -0.4762 0.8632 10 H(1) Bbb -0.0024 -1.284 -0.458 -0.428 0.7626 -0.4922 -0.4197 Bcc 0.0057 3.035 1.083 1.012 0.6248 0.7286 0.2806 Baa -0.0054 -2.881 -1.028 -0.961 -0.6559 0.7516 -0.0702 11 H(1) Bbb -0.0040 -2.159 -0.771 -0.720 0.2220 0.2810 0.9337 Bcc 0.0094 5.040 1.799 1.681 0.7214 0.5968 -0.3511 Baa -0.0117 -1.573 -0.561 -0.525 -0.3216 -0.2890 0.9017 12 C(13) Bbb -0.0043 -0.576 -0.205 -0.192 0.8059 -0.5834 0.1005 Bcc 0.0160 2.148 0.767 0.717 0.4970 0.7590 0.4205 Baa -0.0084 -4.476 -1.597 -1.493 0.9058 -0.1905 0.3784 13 H(1) Bbb -0.0071 -3.799 -1.355 -1.267 -0.4123 -0.1915 0.8907 Bcc 0.0155 8.274 2.952 2.760 0.0972 0.9628 0.2520 Baa -0.0103 -5.479 -1.955 -1.828 0.9009 0.0721 -0.4279 14 H(1) Bbb -0.0087 -4.639 -1.655 -1.547 -0.3237 0.7684 -0.5521 Bcc 0.0190 10.119 3.611 3.375 0.2890 0.6359 0.7156 Baa -0.0011 -0.152 -0.054 -0.051 0.2813 -0.0002 0.9596 15 C(13) Bbb -0.0011 -0.148 -0.053 -0.049 -0.1653 0.9850 0.0487 Bcc 0.0022 0.300 0.107 0.100 0.9453 0.1723 -0.2771 Baa -0.0013 -0.715 -0.255 -0.238 0.4096 0.1003 0.9068 16 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 -0.0518 0.9949 -0.0867 Bcc 0.0026 1.400 0.500 0.467 0.9108 0.0115 -0.4127 Baa -0.0012 -0.623 -0.222 -0.208 0.4346 -0.1548 0.8872 17 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 -0.2498 0.9258 0.2838 Bcc 0.0023 1.239 0.442 0.413 0.8653 0.3449 -0.3637 Baa -0.0006 -0.342 -0.122 -0.114 0.2066 0.3261 0.9225 18 H(1) Bbb -0.0006 -0.336 -0.120 -0.112 -0.2253 0.9334 -0.2795 Bcc 0.0013 0.678 0.242 0.226 0.9521 0.1501 -0.2663 Baa -0.0011 0.078 0.028 0.026 -0.4542 0.5748 0.6807 19 O(17) Bbb -0.0006 0.043 0.016 0.014 0.3472 -0.5894 0.7294 Bcc 0.0017 -0.121 -0.043 -0.040 0.8205 0.5676 0.0681 Baa -0.0009 -0.499 -0.178 -0.166 -0.0795 -0.0254 0.9965 20 H(1) Bbb -0.0008 -0.439 -0.157 -0.146 -0.4492 0.8933 -0.0131 Bcc 0.0018 0.938 0.335 0.313 0.8899 0.4487 0.0825 Baa -0.8574 62.042 22.138 20.695 -0.1061 0.7357 -0.6690 21 O(17) Bbb -0.7615 55.104 19.663 18.381 0.4444 0.6369 0.6299 Bcc 1.6189 -117.146 -41.800 -39.076 0.8895 -0.2305 -0.3945 Baa -1.5394 111.390 39.747 37.156 0.1283 0.9555 -0.2655 22 O(17) Bbb -1.5047 108.881 38.852 36.319 0.4276 0.1882 0.8841 Bcc 3.0441 -220.271 -78.598 -73.475 0.8948 -0.2270 -0.3845 --------------------------------------------------------------------------------- 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 -0.000014856 -0.000499410 0.003095856 2 6 0.001094232 -0.001254626 0.000748914 3 1 -0.000746380 -0.002835477 -0.000984498 4 1 0.003099204 -0.000140439 -0.000284415 5 6 -0.001393882 -0.004090386 -0.002141151 6 6 -0.000463529 -0.000817729 0.000392182 7 1 -0.001177737 -0.002298971 -0.001130759 8 1 -0.000246035 -0.000666448 0.002906224 9 6 -0.000044309 0.000389378 -0.000517874 10 1 0.000800416 0.002816120 0.001574254 11 1 -0.000027972 0.001126198 -0.002967365 12 6 0.001006479 0.005047512 0.003918754 13 1 -0.002069651 0.002658432 -0.000657279 14 1 -0.000882796 -0.000879168 0.002620370 15 6 0.000643854 0.000393892 -0.001513650 16 1 -0.000916577 -0.002182084 -0.002219731 17 1 -0.000967751 0.002288489 -0.001747464 18 1 0.002964724 0.000172567 -0.001072841 19 8 0.005400426 -0.000407005 0.007792704 20 1 -0.001389709 0.007888904 -0.003299375 21 8 -0.002763880 0.012683156 -0.011927438 22 8 -0.001904271 -0.019392905 0.007414583 ------------------------------------------------------------------- Cartesian Forces: Max 0.019392905 RMS 0.004083185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020794958 RMS 0.003144640 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 0.00286 0.00319 0.00352 0.00428 Eigenvalues --- 0.00850 0.01094 0.03204 0.03435 0.04292 Eigenvalues --- 0.04720 0.04800 0.04945 0.05403 0.05423 Eigenvalues --- 0.05553 0.05571 0.05661 0.05679 0.06788 Eigenvalues --- 0.08548 0.08767 0.11679 0.12340 0.12525 Eigenvalues --- 0.13780 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16122 0.16353 Eigenvalues --- 0.21950 0.21978 0.22075 0.25000 0.27771 Eigenvalues --- 0.28851 0.29079 0.29302 0.29836 0.33836 Eigenvalues --- 0.34016 0.34039 0.34074 0.34106 0.34214 Eigenvalues --- 0.34274 0.34321 0.34322 0.34336 0.34352 Eigenvalues --- 0.34500 0.36517 0.38877 0.54180 0.60763 RFO step: Lambda=-2.76825597D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03229524 RMS(Int)= 0.00017433 Iteration 2 RMS(Cart)= 0.00022008 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06792 -0.00310 0.00000 -0.00897 -0.00897 2.05896 R2 2.06871 -0.00305 0.00000 -0.00882 -0.00882 2.05989 R3 2.06740 -0.00308 0.00000 -0.00889 -0.00889 2.05851 R4 2.89378 -0.00635 0.00000 -0.02148 -0.02148 2.87229 R5 2.92642 -0.00787 0.00000 -0.02805 -0.02805 2.89837 R6 2.90314 -0.00679 0.00000 -0.02329 -0.02329 2.87984 R7 2.73108 -0.00960 0.00000 -0.02452 -0.02452 2.70657 R8 2.07151 -0.00281 0.00000 -0.00816 -0.00816 2.06335 R9 2.07302 -0.00299 0.00000 -0.00872 -0.00872 2.06430 R10 2.89838 -0.00695 0.00000 -0.02368 -0.02368 2.87470 R11 2.07608 -0.00330 0.00000 -0.00967 -0.00967 2.06641 R12 2.07264 -0.00314 0.00000 -0.00915 -0.00915 2.06348 R13 2.88292 -0.00671 0.00000 -0.02227 -0.02227 2.86064 R14 2.06767 -0.00340 0.00000 -0.00983 -0.00983 2.05784 R15 2.06495 -0.00286 0.00000 -0.00822 -0.00822 2.05673 R16 2.76580 -0.00925 0.00000 -0.02515 -0.02515 2.74065 R17 2.06970 -0.00317 0.00000 -0.00918 -0.00918 2.06052 R18 2.07205 -0.00294 0.00000 -0.00857 -0.00857 2.06347 R19 2.06791 -0.00311 0.00000 -0.00899 -0.00899 2.05891 R20 1.82568 -0.00859 0.00000 -0.01577 -0.01577 1.80991 R21 2.50341 -0.02079 0.00000 -0.03407 -0.03407 2.46934 A1 1.89397 0.00047 0.00000 0.00249 0.00248 1.89645 A2 1.88851 0.00053 0.00000 0.00415 0.00415 1.89266 A3 1.92351 -0.00040 0.00000 -0.00219 -0.00220 1.92132 A4 1.89784 0.00048 0.00000 0.00243 0.00243 1.90026 A5 1.93452 -0.00060 0.00000 -0.00413 -0.00414 1.93038 A6 1.92449 -0.00043 0.00000 -0.00242 -0.00242 1.92207 A7 1.90770 0.00003 0.00000 -0.00041 -0.00042 1.90728 A8 1.92670 0.00016 0.00000 0.00077 0.00076 1.92745 A9 1.82903 0.00034 0.00000 0.00735 0.00735 1.83638 A10 1.96046 -0.00053 0.00000 -0.00719 -0.00719 1.95326 A11 1.92096 0.00004 0.00000 0.00005 0.00004 1.92100 A12 1.91452 0.00002 0.00000 0.00043 0.00042 1.91494 A13 1.89384 0.00079 0.00000 0.00074 0.00071 1.89455 A14 1.87688 0.00092 0.00000 0.00484 0.00485 1.88173 A15 2.01744 -0.00292 0.00000 -0.01473 -0.01474 2.00270 A16 1.86123 -0.00034 0.00000 0.00409 0.00407 1.86530 A17 1.91297 0.00084 0.00000 0.00154 0.00149 1.91446 A18 1.89511 0.00088 0.00000 0.00497 0.00499 1.90009 A19 1.91714 0.00043 0.00000 0.00127 0.00129 1.91843 A20 1.94474 0.00038 0.00000 -0.00151 -0.00152 1.94322 A21 1.98781 -0.00234 0.00000 -0.01188 -0.01189 1.97591 A22 1.86721 -0.00022 0.00000 0.00394 0.00392 1.87113 A23 1.85453 0.00096 0.00000 0.00611 0.00610 1.86063 A24 1.88649 0.00093 0.00000 0.00336 0.00331 1.88980 A25 1.94359 0.00011 0.00000 0.00129 0.00130 1.94489 A26 1.97107 -0.00038 0.00000 -0.00539 -0.00540 1.96567 A27 1.93649 -0.00112 0.00000 -0.00525 -0.00526 1.93123 A28 1.92502 0.00015 0.00000 0.00221 0.00221 1.92723 A29 1.81252 0.00075 0.00000 0.00693 0.00694 1.81946 A30 1.86720 0.00060 0.00000 0.00117 0.00114 1.86834 A31 1.93806 -0.00072 0.00000 -0.00450 -0.00451 1.93355 A32 1.95203 -0.00081 0.00000 -0.00521 -0.00522 1.94681 A33 1.91921 -0.00042 0.00000 -0.00230 -0.00230 1.91691 A34 1.87721 0.00076 0.00000 0.00407 0.00406 1.88127 A35 1.89208 0.00065 0.00000 0.00449 0.00448 1.89656 A36 1.88319 0.00065 0.00000 0.00409 0.00408 1.88728 A37 1.90599 -0.00209 0.00000 -0.01284 -0.01284 1.89315 A38 1.96246 -0.00369 0.00000 -0.01460 -0.01460 1.94786 D1 1.05102 0.00021 0.00000 0.00453 0.00454 1.05556 D2 -3.06745 -0.00034 0.00000 -0.00430 -0.00431 -3.07175 D3 -1.00732 -0.00004 0.00000 0.00072 0.00073 -1.00659 D4 -1.04595 0.00027 0.00000 0.00553 0.00553 -1.04041 D5 1.11877 -0.00028 0.00000 -0.00331 -0.00331 1.11546 D6 -3.10429 0.00002 0.00000 0.00172 0.00172 -3.10257 D7 3.13479 0.00034 0.00000 0.00676 0.00677 3.14156 D8 -0.98368 -0.00020 0.00000 -0.00207 -0.00208 -0.98576 D9 1.07645 0.00010 0.00000 0.00295 0.00295 1.07940 D10 1.10752 0.00003 0.00000 -0.01117 -0.01118 1.09635 D11 -0.89947 -0.00045 0.00000 -0.01883 -0.01884 -0.91831 D12 -3.01932 -0.00034 0.00000 -0.01914 -0.01913 -3.03845 D13 -1.03721 0.00016 0.00000 -0.00696 -0.00697 -1.04417 D14 -3.04420 -0.00031 0.00000 -0.01462 -0.01463 -3.05883 D15 1.11913 -0.00021 0.00000 -0.01493 -0.01492 1.10421 D16 3.10734 0.00047 0.00000 -0.00255 -0.00256 3.10477 D17 1.10034 -0.00001 0.00000 -0.01021 -0.01022 1.09012 D18 -1.01951 0.00010 0.00000 -0.01052 -0.01052 -1.03003 D19 -1.11630 0.00018 0.00000 0.00207 0.00207 -1.11423 D20 3.06972 0.00027 0.00000 0.00351 0.00350 3.07322 D21 0.97777 0.00025 0.00000 0.00328 0.00328 0.98105 D22 1.01770 -0.00004 0.00000 -0.00293 -0.00293 1.01477 D23 -1.07947 0.00005 0.00000 -0.00149 -0.00149 -1.08096 D24 3.11177 0.00003 0.00000 -0.00172 -0.00172 3.11005 D25 -3.12321 -0.00033 0.00000 -0.00751 -0.00750 -3.13072 D26 1.06281 -0.00025 0.00000 -0.00607 -0.00607 1.05673 D27 -1.02914 -0.00026 0.00000 -0.00630 -0.00629 -1.03544 D28 -2.85867 -0.00006 0.00000 -0.00115 -0.00115 -2.85981 D29 1.37522 -0.00030 0.00000 -0.00473 -0.00473 1.37049 D30 -0.79028 0.00033 0.00000 0.00402 0.00403 -0.78625 D31 1.03699 0.00019 0.00000 0.00372 0.00371 1.04070 D32 -1.02900 -0.00006 0.00000 -0.00104 -0.00104 -1.03004 D33 3.11459 0.00017 0.00000 0.00458 0.00457 3.11916 D34 -3.09993 -0.00024 0.00000 -0.00489 -0.00489 -3.10482 D35 1.11726 -0.00049 0.00000 -0.00965 -0.00963 1.10763 D36 -1.02233 -0.00026 0.00000 -0.00402 -0.00403 -1.02636 D37 -1.07304 0.00031 0.00000 0.00364 0.00365 -1.06939 D38 -3.13903 0.00006 0.00000 -0.00112 -0.00110 -3.14013 D39 1.00457 0.00030 0.00000 0.00451 0.00451 1.00907 D40 -3.05986 0.00000 0.00000 -0.00427 -0.00427 -3.06413 D41 -0.88269 -0.00001 0.00000 -0.00446 -0.00446 -0.88716 D42 1.21358 -0.00030 0.00000 -0.01040 -0.01038 1.20320 D43 -0.94698 -0.00022 0.00000 -0.00568 -0.00569 -0.95267 D44 1.23019 -0.00023 0.00000 -0.00586 -0.00589 1.22430 D45 -2.95672 -0.00052 0.00000 -0.01180 -0.01180 -2.96852 D46 1.05211 0.00044 0.00000 0.00344 0.00345 1.05556 D47 -3.05391 0.00043 0.00000 0.00326 0.00326 -3.05065 D48 -0.95763 0.00014 0.00000 -0.00268 -0.00266 -0.96029 D49 -1.67855 0.00048 0.00000 0.02406 0.02406 -1.65449 D50 2.51475 0.00048 0.00000 0.02114 0.02115 2.53590 D51 0.47849 -0.00029 0.00000 0.01491 0.01490 0.49339 Item Value Threshold Converged? Maximum Force 0.020795 0.000450 NO RMS Force 0.003145 0.000300 NO Maximum Displacement 0.172656 0.001800 NO RMS Displacement 0.032223 0.001200 NO Predicted change in Energy=-1.399914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.237169 1.401372 -1.618041 2 6 0 -2.355931 1.327663 -0.537492 3 1 0 -1.956632 2.233006 -0.080203 4 1 0 -3.419313 1.258250 -0.311644 5 6 0 -1.629041 0.099246 -0.015115 6 6 0 -0.135414 0.216998 -0.343146 7 1 0 0.267224 1.087546 0.178603 8 1 0 -0.043000 0.417722 -1.412944 9 6 0 0.690773 -1.013456 -0.000329 10 1 0 0.313756 -1.880312 -0.550015 11 1 0 0.625683 -1.252070 1.063237 12 6 0 2.152744 -0.871424 -0.366416 13 1 0 2.700830 -1.793968 -0.181062 14 1 0 2.297078 -0.543903 -1.394259 15 6 0 -1.871582 -0.066738 1.480225 16 1 0 -1.451382 0.772117 2.035814 17 1 0 -1.414136 -0.982016 1.861474 18 1 0 -2.941938 -0.114781 1.677973 19 8 0 -2.202005 -1.006047 -0.723204 20 1 0 -1.969993 -1.813789 -0.263822 21 8 0 2.800917 0.106308 0.486377 22 8 0 2.821335 1.289616 -0.067595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089552 0.000000 3 H 1.770667 1.090045 0.000000 4 H 1.767660 1.089314 1.772893 0.000000 5 C 2.152842 1.519953 2.159742 2.153205 0.000000 6 C 2.728640 2.490390 2.729517 3.445169 1.533751 7 H 3.098129 2.729723 2.514874 3.722906 2.147111 8 H 2.413299 2.635158 2.955240 3.649498 2.137961 9 C 4.125680 3.879664 4.189826 4.706418 2.572909 10 H 4.291544 4.173547 4.721734 4.882949 2.824753 11 H 4.735603 4.255277 4.485706 4.955199 2.841246 12 C 5.099363 5.019303 5.158136 5.965428 3.920142 13 H 6.054663 5.953357 6.157811 6.840265 4.728592 14 H 4.938985 5.087957 5.247096 6.090725 4.210711 15 C 3.447935 2.500026 2.780466 2.713274 1.523948 16 H 3.789998 2.783657 2.620496 3.101554 2.165786 17 H 4.297086 3.460727 3.794835 3.709712 2.176441 18 H 3.695826 2.707828 3.094206 2.464077 2.153149 19 O 2.568587 2.346143 3.311362 2.603509 1.432253 20 H 3.498937 3.176880 4.050981 3.397093 1.959032 21 O 5.611424 5.397508 5.241958 6.376132 4.458258 22 O 5.291960 5.198686 4.870227 6.245497 4.607123 6 7 8 9 10 6 C 0.000000 7 H 1.091877 0.000000 8 H 1.092382 1.754402 0.000000 9 C 1.521225 2.150726 2.140601 0.000000 10 H 2.154822 3.056343 2.480500 1.093498 0.000000 11 H 2.171484 2.526831 3.060525 1.091947 1.759139 12 C 2.533944 2.773048 2.752891 1.513787 2.105574 13 H 3.480594 3.788789 3.733324 2.163837 2.416962 14 H 2.756960 3.042340 2.530027 2.178011 2.536199 15 C 2.533666 2.757005 3.456709 3.107085 3.490935 16 H 2.774776 2.549967 3.742067 3.452967 4.103365 17 H 2.816578 3.153111 3.815900 2.810328 3.099650 18 H 3.474417 3.740644 4.270968 4.101330 4.322103 19 O 2.431271 3.360577 2.676595 2.981739 2.668967 20 H 2.737894 3.690342 3.164399 2.790992 2.302572 21 O 3.053260 2.734438 3.433986 2.437921 3.347647 22 O 3.157342 2.573894 3.282465 3.138145 4.070519 11 12 13 14 15 11 H 0.000000 12 C 2.126197 0.000000 13 H 2.479550 1.088964 0.000000 14 H 3.055217 1.088377 1.788162 0.000000 15 C 2.795572 4.500311 5.162378 5.086066 0.000000 16 H 3.058993 4.632673 5.360988 5.248644 1.090379 17 H 2.207028 4.206941 4.665208 4.956294 1.091943 18 H 3.794634 5.541464 6.173857 6.088517 1.089530 19 O 3.353763 4.371414 4.995250 4.572268 2.417970 20 H 2.968864 4.230312 4.671598 4.593298 2.470541 21 O 2.628612 1.450291 2.016567 2.052661 4.780159 22 O 3.543986 2.281753 3.088023 2.323074 5.124345 16 17 18 19 20 16 H 0.000000 17 H 1.763169 0.000000 18 H 1.770988 1.766337 0.000000 19 O 3.367119 2.702198 2.665991 0.000000 20 H 3.499171 2.348980 2.757150 0.957763 0.000000 21 O 4.574505 4.565305 5.869341 5.265894 5.197225 22 O 4.790433 5.178884 6.183418 5.561820 5.711957 21 22 21 O 0.000000 22 O 1.306720 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 -2.231176 1.417025 -1.595782 2 6 0 -2.347799 1.330705 -0.515934 3 1 0 -1.948461 2.231073 -0.048959 4 1 0 -3.410681 1.257677 -0.288879 5 6 0 -1.618774 0.097014 -0.009194 6 6 0 -0.125888 0.219968 -0.338685 7 1 0 0.276944 1.084801 0.192336 8 1 0 -0.035709 0.433145 -1.406263 9 6 0 0.702092 -1.013588 -0.011706 10 1 0 0.324824 -1.874382 -0.570669 11 1 0 0.639260 -1.264554 1.049150 12 6 0 2.163227 -0.865945 -0.378909 13 1 0 2.712519 -1.790053 -0.205289 14 1 0 2.305288 -0.526417 -1.403166 15 6 0 -1.858296 -0.086491 1.484584 16 1 0 -1.437808 0.746276 2.049043 17 1 0 -1.399275 -1.005686 1.854342 18 1 0 -2.928227 -0.137833 1.683801 19 8 0 -2.192072 -1.000553 -0.728935 20 1 0 -1.958433 -1.813337 -0.279375 21 8 0 2.812127 0.102466 0.483906 22 8 0 2.830391 1.292123 -0.056373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9204893 0.7813218 0.7295612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.9322019267 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.9174456693 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005350 -0.000688 -0.001480 Ang= -0.64 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044699250 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000067221 0.000152019 -0.000025328 2 6 -0.000319552 0.000462151 0.000238267 3 1 -0.000134084 0.000067774 -0.000109471 4 1 -0.000137149 0.000264494 -0.000125808 5 6 -0.001244594 -0.001051092 -0.001884453 6 6 0.000040727 0.000286466 0.000419357 7 1 -0.000111038 -0.000018379 -0.000342738 8 1 0.000216314 0.000130448 0.000053639 9 6 0.000405056 -0.000469497 -0.000552821 10 1 -0.000068910 0.000048311 0.000103003 11 1 0.000187734 -0.000076773 -0.000207073 12 6 0.001835448 0.000047841 0.002567909 13 1 -0.000012565 -0.000406021 -0.000364363 14 1 0.000041882 -0.000366087 -0.000154058 15 6 -0.000283014 0.000258376 0.000860012 16 1 -0.000050058 -0.000134494 0.000168956 17 1 -0.000454307 0.000143749 0.000263352 18 1 0.000035489 -0.000025459 0.000239978 19 8 0.000739131 0.000249818 0.001290187 20 1 -0.000588586 -0.000279235 -0.000646393 21 8 -0.000933081 0.003007191 -0.004686904 22 8 0.000902377 -0.002291602 0.002894750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686904 RMS 0.001023578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004705091 RMS 0.000780516 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= -1.27D-03 DEPred=-1.40D-03 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2100D-01 Trust test= 9.09D-01 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00286 0.00319 0.00352 0.00428 Eigenvalues --- 0.00853 0.01094 0.03293 0.03508 0.04335 Eigenvalues --- 0.04761 0.04836 0.05012 0.05422 0.05456 Eigenvalues --- 0.05587 0.05611 0.05683 0.05744 0.06698 Eigenvalues --- 0.08431 0.08621 0.11625 0.12254 0.12419 Eigenvalues --- 0.13756 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.16209 0.16361 Eigenvalues --- 0.21952 0.22052 0.22395 0.24736 0.28098 Eigenvalues --- 0.28945 0.29207 0.29639 0.32175 0.33867 Eigenvalues --- 0.34018 0.34056 0.34085 0.34106 0.34227 Eigenvalues --- 0.34278 0.34320 0.34321 0.34348 0.34480 Eigenvalues --- 0.35534 0.36820 0.38845 0.53243 0.56627 RFO step: Lambda=-2.35960562D-04 EMin= 2.31123580D-03 Quartic linear search produced a step of -0.08537. Iteration 1 RMS(Cart)= 0.01775654 RMS(Int)= 0.00010931 Iteration 2 RMS(Cart)= 0.00017984 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05896 0.00003 0.00077 -0.00150 -0.00073 2.05822 R2 2.05989 -0.00004 0.00075 -0.00165 -0.00090 2.05899 R3 2.05851 0.00009 0.00076 -0.00132 -0.00056 2.05795 R4 2.87229 0.00109 0.00183 -0.00039 0.00144 2.87374 R5 2.89837 0.00249 0.00239 0.00324 0.00564 2.90401 R6 2.87984 0.00160 0.00199 0.00095 0.00294 2.88279 R7 2.70657 -0.00036 0.00209 -0.00513 -0.00304 2.70353 R8 2.06335 -0.00022 0.00070 -0.00202 -0.00132 2.06202 R9 2.06430 -0.00001 0.00074 -0.00156 -0.00081 2.06349 R10 2.87470 0.00160 0.00202 0.00086 0.00288 2.87758 R11 2.06641 -0.00007 0.00083 -0.00188 -0.00105 2.06536 R12 2.06348 -0.00020 0.00078 -0.00213 -0.00135 2.06213 R13 2.86064 0.00171 0.00190 0.00131 0.00321 2.86386 R14 2.05784 0.00028 0.00084 -0.00099 -0.00015 2.05769 R15 2.05673 0.00004 0.00070 -0.00133 -0.00063 2.05610 R16 2.74065 -0.00058 0.00215 -0.00587 -0.00372 2.73693 R17 2.06052 -0.00004 0.00078 -0.00171 -0.00093 2.05959 R18 2.06347 -0.00022 0.00073 -0.00209 -0.00136 2.06211 R19 2.05891 0.00001 0.00077 -0.00155 -0.00078 2.05813 R20 1.80991 -0.00022 0.00135 -0.00311 -0.00177 1.80814 R21 2.46934 -0.00329 0.00291 -0.01087 -0.00797 2.46138 A1 1.89645 -0.00018 -0.00021 -0.00092 -0.00113 1.89532 A2 1.89266 -0.00024 -0.00035 -0.00046 -0.00081 1.89185 A3 1.92132 0.00012 0.00019 0.00021 0.00040 1.92172 A4 1.90026 -0.00026 -0.00021 -0.00085 -0.00106 1.89921 A5 1.93038 0.00015 0.00035 0.00003 0.00038 1.93077 A6 1.92207 0.00038 0.00021 0.00193 0.00214 1.92420 A7 1.90728 -0.00025 0.00004 -0.00276 -0.00272 1.90456 A8 1.92745 -0.00047 -0.00006 -0.00492 -0.00498 1.92247 A9 1.83638 0.00017 -0.00063 0.00102 0.00040 1.83678 A10 1.95326 0.00057 0.00061 0.00254 0.00314 1.95641 A11 1.92100 0.00005 0.00000 0.00315 0.00314 1.92414 A12 1.91494 -0.00009 -0.00004 0.00085 0.00080 1.91574 A13 1.89455 -0.00063 -0.00006 -0.00024 -0.00032 1.89422 A14 1.88173 -0.00057 -0.00041 -0.00202 -0.00243 1.87930 A15 2.00270 0.00210 0.00126 0.00746 0.00871 2.01142 A16 1.86530 0.00018 -0.00035 -0.00327 -0.00362 1.86168 A17 1.91446 -0.00045 -0.00013 0.00092 0.00077 1.91523 A18 1.90009 -0.00074 -0.00043 -0.00361 -0.00403 1.89606 A19 1.91843 -0.00050 -0.00011 -0.00256 -0.00267 1.91576 A20 1.94322 -0.00026 0.00013 0.00024 0.00036 1.94359 A21 1.97591 0.00153 0.00102 0.00502 0.00603 1.98194 A22 1.87113 0.00020 -0.00033 -0.00101 -0.00135 1.86978 A23 1.86063 -0.00044 -0.00052 -0.00096 -0.00148 1.85915 A24 1.88980 -0.00059 -0.00028 -0.00105 -0.00134 1.88846 A25 1.94489 -0.00042 -0.00011 -0.00276 -0.00289 1.94200 A26 1.96567 -0.00027 0.00046 -0.00243 -0.00198 1.96369 A27 1.93123 0.00129 0.00045 0.00585 0.00630 1.93753 A28 1.92723 -0.00006 -0.00019 -0.00394 -0.00414 1.92309 A29 1.81946 -0.00021 -0.00059 0.00255 0.00196 1.82142 A30 1.86834 -0.00031 -0.00010 0.00136 0.00127 1.86960 A31 1.93355 0.00019 0.00038 0.00052 0.00091 1.93446 A32 1.94681 0.00052 0.00045 0.00217 0.00261 1.94942 A33 1.91691 0.00017 0.00020 0.00012 0.00032 1.91723 A34 1.88127 -0.00028 -0.00035 -0.00006 -0.00040 1.88086 A35 1.89656 -0.00022 -0.00038 -0.00072 -0.00110 1.89546 A36 1.88728 -0.00042 -0.00035 -0.00217 -0.00252 1.88476 A37 1.89315 0.00160 0.00110 0.00684 0.00793 1.90108 A38 1.94786 0.00471 0.00125 0.01462 0.01586 1.96372 D1 1.05556 -0.00010 -0.00039 -0.00017 -0.00057 1.05499 D2 -3.07175 0.00013 0.00037 -0.00213 -0.00175 -3.07351 D3 -1.00659 -0.00012 -0.00006 -0.00304 -0.00311 -1.00970 D4 -1.04041 -0.00005 -0.00047 0.00082 0.00034 -1.04007 D5 1.11546 0.00018 0.00028 -0.00113 -0.00084 1.11461 D6 -3.10257 -0.00007 -0.00015 -0.00205 -0.00220 -3.10477 D7 3.14156 -0.00008 -0.00058 0.00060 0.00002 3.14158 D8 -0.98576 0.00015 0.00018 -0.00135 -0.00117 -0.98692 D9 1.07940 -0.00010 -0.00025 -0.00227 -0.00252 1.07688 D10 1.09635 -0.00040 0.00095 -0.00036 0.00059 1.09694 D11 -0.91831 0.00001 0.00161 0.00467 0.00628 -0.91203 D12 -3.03845 0.00001 0.00163 0.00588 0.00752 -3.03094 D13 -1.04417 0.00000 0.00059 0.00612 0.00671 -1.03746 D14 -3.05883 0.00041 0.00125 0.01115 0.01240 -3.04643 D15 1.10421 0.00040 0.00127 0.01236 0.01364 1.11785 D16 3.10477 -0.00030 0.00022 0.00106 0.00128 3.10605 D17 1.09012 0.00011 0.00087 0.00609 0.00696 1.09708 D18 -1.03003 0.00010 0.00090 0.00730 0.00820 -1.02183 D19 -1.11423 0.00004 -0.00018 -0.01762 -0.01779 -1.13202 D20 3.07322 -0.00008 -0.00030 -0.01935 -0.01965 3.05357 D21 0.98105 0.00000 -0.00028 -0.01811 -0.01838 0.96267 D22 1.01477 -0.00023 0.00025 -0.02287 -0.02262 0.99215 D23 -1.08096 -0.00035 0.00013 -0.02460 -0.02448 -1.10544 D24 3.11005 -0.00027 0.00015 -0.02336 -0.02321 3.08684 D25 -3.13072 0.00016 0.00064 -0.01653 -0.01588 3.13659 D26 1.05673 0.00004 0.00052 -0.01826 -0.01774 1.03899 D27 -1.03544 0.00011 0.00054 -0.01701 -0.01648 -1.05191 D28 -2.85981 0.00017 0.00010 0.00619 0.00629 -2.85352 D29 1.37049 0.00035 0.00040 0.00730 0.00770 1.37819 D30 -0.78625 -0.00033 -0.00034 0.00140 0.00106 -0.78519 D31 1.04070 -0.00025 -0.00032 -0.02066 -0.02098 1.01972 D32 -1.03004 0.00000 0.00009 -0.01790 -0.01782 -1.04786 D33 3.11916 -0.00015 -0.00039 -0.02037 -0.02077 3.09839 D34 -3.10482 0.00009 0.00042 -0.01491 -0.01449 -3.11931 D35 1.10763 0.00033 0.00082 -0.01215 -0.01133 1.09630 D36 -1.02636 0.00018 0.00034 -0.01463 -0.01428 -1.04064 D37 -1.06939 -0.00038 -0.00031 -0.02039 -0.02070 -1.09009 D38 -3.14013 -0.00013 0.00009 -0.01764 -0.01754 3.12552 D39 1.00907 -0.00028 -0.00038 -0.02011 -0.02049 0.98858 D40 -3.06413 0.00040 0.00036 0.00753 0.00789 -3.05624 D41 -0.88716 -0.00020 0.00038 -0.00171 -0.00133 -0.88848 D42 1.20320 0.00012 0.00089 0.00246 0.00335 1.20655 D43 -0.95267 0.00041 0.00049 0.00672 0.00720 -0.94546 D44 1.22430 -0.00020 0.00050 -0.00252 -0.00201 1.22230 D45 -2.96852 0.00013 0.00101 0.00166 0.00266 -2.96586 D46 1.05556 0.00013 -0.00029 0.00456 0.00426 1.05982 D47 -3.05065 -0.00048 -0.00028 -0.00468 -0.00496 -3.05561 D48 -0.96029 -0.00016 0.00023 -0.00051 -0.00028 -0.96058 D49 -1.65449 -0.00012 -0.00205 0.00160 -0.00046 -1.65494 D50 2.53590 -0.00016 -0.00181 0.00041 -0.00141 2.53449 D51 0.49339 0.00014 -0.00127 0.00307 0.00180 0.49519 Item Value Threshold Converged? Maximum Force 0.004705 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.082442 0.001800 NO RMS Displacement 0.017726 0.001200 NO Predicted change in Energy=-1.313550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.228894 1.398678 -1.618757 2 6 0 -2.357255 1.323500 -0.539799 3 1 0 -1.962869 2.228697 -0.079105 4 1 0 -3.422572 1.255222 -0.324390 5 6 0 -1.633676 0.094661 -0.011629 6 6 0 -0.135099 0.217677 -0.328935 7 1 0 0.260442 1.088062 0.197033 8 1 0 -0.038246 0.426126 -1.396421 9 6 0 0.702366 -1.009423 0.005188 10 1 0 0.320467 -1.876883 -0.539042 11 1 0 0.650225 -1.248659 1.068595 12 6 0 2.162029 -0.869022 -0.377398 13 1 0 2.707202 -1.795113 -0.201875 14 1 0 2.293312 -0.545630 -1.407940 15 6 0 -1.892401 -0.065492 1.483221 16 1 0 -1.462458 0.765448 2.042279 17 1 0 -1.457763 -0.988155 1.871232 18 1 0 -2.964661 -0.093396 1.672033 19 8 0 -2.201037 -1.010063 -0.721866 20 1 0 -1.980764 -1.820175 -0.262827 21 8 0 2.827859 0.104570 0.463091 22 8 0 2.856598 1.290712 -0.074272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089164 0.000000 3 H 1.769246 1.089569 0.000000 4 H 1.766588 1.089019 1.771596 0.000000 5 C 2.153510 1.520716 2.160331 2.155195 0.000000 6 C 2.728073 2.491041 2.728985 3.447317 1.536733 7 H 3.096833 2.729596 2.514044 3.723495 2.148970 8 H 2.407121 2.629998 2.947670 3.645588 2.138438 9 C 4.126552 3.885978 4.194760 4.717239 2.583869 10 H 4.288861 4.172847 4.720271 4.885335 2.825567 11 H 4.745479 4.271752 4.498609 4.979708 2.861397 12 C 5.095453 5.025680 5.167169 5.975198 3.933173 13 H 6.047553 5.957236 6.165686 6.847895 4.738213 14 H 4.926979 5.086757 5.251455 6.090031 4.216740 15 C 3.446634 2.497598 2.776533 2.711672 1.525504 16 H 3.793625 2.789123 2.625220 3.111759 2.167443 17 H 4.297864 3.459177 3.795666 3.703237 2.179128 18 H 3.687402 2.696060 3.076067 2.452378 2.154438 19 O 2.570451 2.345862 3.310504 2.604160 1.430647 20 H 3.501589 3.178231 4.053078 3.397155 1.962185 21 O 5.619569 5.420054 5.268488 6.404062 4.486731 22 O 5.315949 5.234697 4.909898 6.284249 4.647260 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.091951 1.751133 0.000000 9 C 1.522748 2.152102 2.138648 0.000000 10 H 2.153803 3.055537 2.483471 1.092941 0.000000 11 H 2.172548 2.524245 3.058627 1.091231 1.757242 12 C 2.541665 2.788580 2.749005 1.515487 2.105532 13 H 3.485132 3.802428 3.728045 2.163227 2.411818 14 H 2.764792 3.062262 2.525986 2.177876 2.533641 15 C 2.540119 2.760380 3.460046 3.131837 3.502495 16 H 2.772109 2.545073 3.737402 3.462134 4.101701 17 H 2.836231 3.172672 3.833115 2.854598 3.124317 18 H 3.479520 3.738016 4.271911 4.130928 4.343011 19 O 2.435126 3.362348 2.682411 2.993052 2.672599 20 H 2.750217 3.700314 3.178724 2.815731 2.318443 21 O 3.069074 2.762186 3.431579 2.443026 3.349244 22 O 3.188496 2.618147 3.297833 3.152404 4.084315 11 12 13 14 15 11 H 0.000000 12 C 2.126164 0.000000 13 H 2.478681 1.088883 0.000000 14 H 3.054048 1.088042 1.785247 0.000000 15 C 2.834915 4.532766 5.194948 5.109750 0.000000 16 H 3.077030 4.654378 5.383192 5.265809 1.089889 17 H 2.270617 4.263030 4.721852 5.001936 1.091224 18 H 3.842678 5.575367 6.211071 6.110404 1.089115 19 O 3.375259 4.378915 4.997750 4.570074 2.418652 20 H 3.003568 4.252124 4.688429 4.604724 2.476975 21 O 2.634379 1.448320 2.016316 2.051647 4.832229 22 O 3.552834 2.288834 3.092073 2.338400 5.178616 16 17 18 19 20 16 H 0.000000 17 H 1.761931 0.000000 18 H 1.769551 1.763807 0.000000 19 O 3.367259 2.697609 2.674725 0.000000 20 H 3.502514 2.349467 2.773716 0.956828 0.000000 21 O 4.619244 4.641493 5.920644 5.285482 5.230149 22 O 4.838381 5.252802 6.233169 5.593980 5.754411 21 22 21 O 0.000000 22 O 1.302505 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 -2.219405 1.419048 -1.603646 2 6 0 -2.350284 1.331262 -0.525943 3 1 0 -1.956239 2.230645 -0.053716 4 1 0 -3.416142 1.261313 -0.313773 5 6 0 -1.628874 0.095696 -0.010656 6 6 0 -0.129482 0.221228 -0.323088 7 1 0 0.265542 1.085031 0.214001 8 1 0 -0.030033 0.442167 -1.387820 9 6 0 0.706257 -1.010404 -0.001556 10 1 0 0.324919 -1.871079 -0.556839 11 1 0 0.651505 -1.262116 1.058836 12 6 0 2.166898 -0.866687 -0.379146 13 1 0 2.710942 -1.795225 -0.213317 14 1 0 2.300783 -0.531276 -1.405504 15 6 0 -1.891131 -0.081857 1.481610 16 1 0 -1.461811 0.742086 2.051400 17 1 0 -1.458101 -1.009381 1.859702 18 1 0 -2.963840 -0.111115 1.667646 19 8 0 -2.195482 -1.000119 -0.735154 20 1 0 -1.976891 -1.815765 -0.285199 21 8 0 2.831574 0.096389 0.474271 22 8 0 2.862467 1.288760 -0.049004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9258004 0.7722870 0.7217367 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 488.9274330945 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 = 488.9126994968 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000334 0.001181 0.000953 Ang= 0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044808537 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021700 0.000130080 -0.000321172 2 6 0.000006304 0.000301082 -0.000112499 3 1 0.000062189 0.000275729 0.000089450 4 1 -0.000248378 -0.000000478 0.000016568 5 6 -0.000457040 -0.000727105 -0.000560057 6 6 0.000186262 -0.000056420 -0.000007473 7 1 0.000096032 0.000292705 0.000131549 8 1 0.000048119 0.000142341 -0.000369996 9 6 -0.000293453 0.000085338 0.000002168 10 1 -0.000079408 -0.000293048 -0.000131875 11 1 -0.000214109 -0.000098810 0.000520120 12 6 0.000356933 0.000759457 0.000545638 13 1 0.000151754 -0.000185189 0.000059870 14 1 -0.000003477 0.000013986 -0.000582792 15 6 0.000208282 0.000113051 0.000212456 16 1 0.000079306 0.000178470 0.000199425 17 1 0.000350332 -0.000407060 0.000124340 18 1 -0.000278195 -0.000075915 0.000128479 19 8 0.000248320 0.000723848 -0.000054344 20 1 0.000038383 -0.000627903 0.000228953 21 8 -0.000059109 -0.000181602 -0.000121234 22 8 -0.000177347 -0.000362556 0.000002428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759457 RMS 0.000288673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881120 RMS 0.000239998 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= -1.09D-04 DEPred=-1.31D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 5.3985D-01 2.7025D-01 Trust test= 8.32D-01 RLast= 9.01D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Eigenvalues --- 0.00233 0.00299 0.00330 0.00352 0.00429 Eigenvalues --- 0.00851 0.01090 0.03280 0.03479 0.04324 Eigenvalues --- 0.04761 0.04816 0.04958 0.05339 0.05439 Eigenvalues --- 0.05581 0.05602 0.05671 0.05911 0.06761 Eigenvalues --- 0.08487 0.08711 0.11625 0.12323 0.12488 Eigenvalues --- 0.13787 0.15692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16026 0.16159 0.16583 Eigenvalues --- 0.21740 0.22018 0.22922 0.26288 0.28458 Eigenvalues --- 0.28904 0.29535 0.29679 0.30929 0.33859 Eigenvalues --- 0.34022 0.34056 0.34100 0.34196 0.34227 Eigenvalues --- 0.34279 0.34321 0.34325 0.34348 0.34500 Eigenvalues --- 0.35490 0.37473 0.39162 0.53397 0.54999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.26392388D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87410 0.12590 Iteration 1 RMS(Cart)= 0.01441240 RMS(Int)= 0.00007105 Iteration 2 RMS(Cart)= 0.00009882 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 0.00033 0.00009 0.00062 0.00071 2.05893 R2 2.05899 0.00029 0.00011 0.00048 0.00059 2.05958 R3 2.05795 0.00025 0.00007 0.00047 0.00054 2.05848 R4 2.87374 0.00078 -0.00018 0.00271 0.00253 2.87627 R5 2.90401 0.00001 -0.00071 0.00163 0.00092 2.90493 R6 2.88279 0.00061 -0.00037 0.00266 0.00229 2.88507 R7 2.70353 -0.00027 0.00038 -0.00144 -0.00105 2.70248 R8 2.06202 0.00033 0.00017 0.00047 0.00064 2.06266 R9 2.06349 0.00039 0.00010 0.00077 0.00088 2.06436 R10 2.87758 0.00010 -0.00036 0.00113 0.00077 2.87835 R11 2.06536 0.00033 0.00013 0.00054 0.00067 2.06603 R12 2.06213 0.00054 0.00017 0.00099 0.00116 2.06329 R13 2.86386 0.00029 -0.00040 0.00174 0.00134 2.86519 R14 2.05769 0.00024 0.00002 0.00058 0.00059 2.05828 R15 2.05610 0.00056 0.00008 0.00121 0.00129 2.05739 R16 2.73693 -0.00054 0.00047 -0.00230 -0.00183 2.73510 R17 2.05959 0.00027 0.00012 0.00043 0.00054 2.06013 R18 2.06211 0.00053 0.00017 0.00096 0.00113 2.06324 R19 2.05813 0.00030 0.00010 0.00054 0.00063 2.05876 R20 1.80814 0.00065 0.00022 0.00055 0.00077 1.80891 R21 2.46138 -0.00034 0.00100 -0.00268 -0.00167 2.45970 A1 1.89532 -0.00010 0.00014 -0.00076 -0.00062 1.89470 A2 1.89185 -0.00008 0.00010 -0.00069 -0.00058 1.89126 A3 1.92172 0.00016 -0.00005 0.00101 0.00096 1.92267 A4 1.89921 -0.00004 0.00013 -0.00060 -0.00046 1.89874 A5 1.93077 0.00006 -0.00005 0.00044 0.00040 1.93116 A6 1.92420 0.00000 -0.00027 0.00053 0.00027 1.92447 A7 1.90456 0.00013 0.00034 0.00008 0.00043 1.90499 A8 1.92247 0.00029 0.00063 0.00088 0.00151 1.92398 A9 1.83678 -0.00006 -0.00005 0.00158 0.00152 1.83830 A10 1.95641 -0.00047 -0.00040 -0.00287 -0.00327 1.95314 A11 1.92414 0.00005 -0.00040 0.00014 -0.00026 1.92388 A12 1.91574 0.00009 -0.00010 0.00048 0.00038 1.91612 A13 1.89422 0.00024 0.00004 -0.00051 -0.00047 1.89375 A14 1.87930 0.00028 0.00031 0.00131 0.00162 1.88092 A15 2.01142 -0.00088 -0.00110 -0.00125 -0.00235 2.00907 A16 1.86168 -0.00016 0.00046 -0.00079 -0.00033 1.86135 A17 1.91523 0.00021 -0.00010 -0.00020 -0.00029 1.91494 A18 1.89606 0.00035 0.00051 0.00147 0.00198 1.89804 A19 1.91576 0.00011 0.00034 0.00001 0.00035 1.91611 A20 1.94359 -0.00011 -0.00005 -0.00104 -0.00109 1.94250 A21 1.98194 -0.00014 -0.00076 0.00123 0.00047 1.98241 A22 1.86978 -0.00004 0.00017 -0.00073 -0.00056 1.86922 A23 1.85915 0.00000 0.00019 -0.00022 -0.00003 1.85912 A24 1.88846 0.00018 0.00017 0.00068 0.00085 1.88931 A25 1.94200 0.00008 0.00036 -0.00054 -0.00018 1.94183 A26 1.96369 -0.00010 0.00025 -0.00114 -0.00088 1.96280 A27 1.93753 -0.00010 -0.00079 0.00148 0.00068 1.93821 A28 1.92309 -0.00002 0.00052 -0.00148 -0.00096 1.92214 A29 1.82142 -0.00002 -0.00025 0.00027 0.00003 1.82145 A30 1.86960 0.00016 -0.00016 0.00159 0.00144 1.87104 A31 1.93446 0.00010 -0.00011 0.00078 0.00067 1.93513 A32 1.94942 -0.00019 -0.00033 -0.00056 -0.00089 1.94853 A33 1.91723 0.00015 -0.00004 0.00117 0.00113 1.91836 A34 1.88086 -0.00002 0.00005 -0.00072 -0.00067 1.88020 A35 1.89546 -0.00007 0.00014 -0.00021 -0.00007 1.89539 A36 1.88476 0.00002 0.00032 -0.00053 -0.00022 1.88455 A37 1.90108 0.00028 -0.00100 0.00372 0.00272 1.90381 A38 1.96372 -0.00052 -0.00200 0.00266 0.00066 1.96438 D1 1.05499 0.00013 0.00007 -0.00087 -0.00080 1.05419 D2 -3.07351 -0.00018 0.00022 -0.00383 -0.00362 -3.07712 D3 -1.00970 0.00004 0.00039 -0.00193 -0.00154 -1.01124 D4 -1.04007 0.00012 -0.00004 -0.00086 -0.00090 -1.04098 D5 1.11461 -0.00019 0.00011 -0.00382 -0.00372 1.11090 D6 -3.10477 0.00003 0.00028 -0.00192 -0.00164 -3.10641 D7 3.14158 0.00013 0.00000 -0.00075 -0.00075 3.14082 D8 -0.98692 -0.00018 0.00015 -0.00371 -0.00357 -0.99049 D9 1.07688 0.00004 0.00032 -0.00181 -0.00149 1.07539 D10 1.09694 0.00006 -0.00007 -0.02063 -0.02071 1.07623 D11 -0.91203 -0.00003 -0.00079 -0.02014 -0.02093 -0.93295 D12 -3.03094 -0.00010 -0.00095 -0.02219 -0.02313 -3.05407 D13 -1.03746 -0.00009 -0.00085 -0.01990 -0.02074 -1.05820 D14 -3.04643 -0.00017 -0.00156 -0.01940 -0.02096 -3.06739 D15 1.11785 -0.00025 -0.00172 -0.02145 -0.02317 1.09468 D16 3.10605 0.00009 -0.00016 -0.01862 -0.01878 3.08727 D17 1.09708 0.00001 -0.00088 -0.01812 -0.01899 1.07809 D18 -1.02183 -0.00007 -0.00103 -0.02017 -0.02120 -1.04303 D19 -1.13202 0.00002 0.00224 0.00725 0.00949 -1.12253 D20 3.05357 0.00010 0.00247 0.00800 0.01048 3.06405 D21 0.96267 0.00010 0.00231 0.00825 0.01057 0.97323 D22 0.99215 0.00007 0.00285 0.00602 0.00887 1.00102 D23 -1.10544 0.00015 0.00308 0.00677 0.00985 -1.09558 D24 3.08684 0.00014 0.00292 0.00702 0.00994 3.09678 D25 3.13659 -0.00013 0.00200 0.00456 0.00656 -3.14004 D26 1.03899 -0.00005 0.00223 0.00531 0.00755 1.04654 D27 -1.05191 -0.00005 0.00207 0.00556 0.00764 -1.04428 D28 -2.85352 -0.00005 -0.00079 0.00293 0.00214 -2.85138 D29 1.37819 -0.00019 -0.00097 0.00188 0.00091 1.37910 D30 -0.78519 0.00031 -0.00013 0.00509 0.00496 -0.78023 D31 1.01972 0.00007 0.00264 -0.00055 0.00209 1.02181 D32 -1.04786 0.00011 0.00224 0.00099 0.00323 -1.04462 D33 3.09839 0.00006 0.00262 -0.00002 0.00260 3.10099 D34 -3.11931 -0.00009 0.00182 -0.00230 -0.00048 -3.11978 D35 1.09630 -0.00005 0.00143 -0.00076 0.00067 1.09697 D36 -1.04064 -0.00010 0.00180 -0.00176 0.00003 -1.04061 D37 -1.09009 0.00003 0.00261 -0.00252 0.00009 -1.09000 D38 3.12552 0.00008 0.00221 -0.00097 0.00124 3.12675 D39 0.98858 0.00002 0.00258 -0.00198 0.00060 0.98918 D40 -3.05624 -0.00006 -0.00099 -0.00103 -0.00202 -3.05826 D41 -0.88848 -0.00010 0.00017 -0.00425 -0.00408 -0.89256 D42 1.20655 -0.00003 -0.00042 -0.00195 -0.00237 1.20418 D43 -0.94546 -0.00001 -0.00091 -0.00042 -0.00133 -0.94679 D44 1.22230 -0.00004 0.00025 -0.00364 -0.00338 1.21891 D45 -2.96586 0.00003 -0.00034 -0.00134 -0.00167 -2.96753 D46 1.05982 0.00003 -0.00054 -0.00104 -0.00158 1.05824 D47 -3.05561 -0.00001 0.00062 -0.00426 -0.00364 -3.05924 D48 -0.96058 0.00006 0.00004 -0.00196 -0.00193 -0.96250 D49 -1.65494 0.00009 0.00006 0.00543 0.00548 -1.64946 D50 2.53449 0.00006 0.00018 0.00515 0.00533 2.53982 D51 0.49519 0.00002 -0.00023 0.00599 0.00576 0.50095 Item Value Threshold Converged? Maximum Force 0.000881 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.049000 0.001800 NO RMS Displacement 0.014419 0.001200 NO Predicted change in Energy=-1.927657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.232053 1.416855 -1.612678 2 6 0 -2.357633 1.331676 -0.533757 3 1 0 -1.960358 2.232414 -0.066112 4 1 0 -3.422929 1.264222 -0.316561 5 6 0 -1.635069 0.095544 -0.017492 6 6 0 -0.136521 0.216818 -0.337954 7 1 0 0.258051 1.094314 0.177523 8 1 0 -0.039270 0.412554 -1.408281 9 6 0 0.700812 -1.005818 0.014233 10 1 0 0.320113 -1.881135 -0.518860 11 1 0 0.645255 -1.230536 1.081258 12 6 0 2.162040 -0.870637 -0.367063 13 1 0 2.707111 -1.794067 -0.175945 14 1 0 2.294892 -0.564764 -1.403458 15 6 0 -1.885518 -0.076187 1.478717 16 1 0 -1.457933 0.753560 2.041902 17 1 0 -1.441948 -0.998956 1.857946 18 1 0 -2.956722 -0.113096 1.673815 19 8 0 -2.206506 -1.002828 -0.733168 20 1 0 -1.988947 -1.818026 -0.281039 21 8 0 2.825747 0.115468 0.458718 22 8 0 2.850192 1.293967 -0.093328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089540 0.000000 3 H 1.769412 1.089884 0.000000 4 H 1.766750 1.089303 1.771788 0.000000 5 C 2.155661 1.522055 2.162034 2.156779 0.000000 6 C 2.730616 2.492907 2.731832 3.449347 1.537221 7 H 3.083743 2.721041 2.505189 3.717877 2.149297 8 H 2.420474 2.642799 2.967134 3.656001 2.140412 9 C 4.137377 3.888221 4.192187 4.718872 2.582701 10 H 4.311233 4.182427 4.725125 4.893318 2.825130 11 H 4.748145 4.265037 4.483046 4.972710 2.857554 12 C 5.108056 5.030450 5.168527 5.979303 3.933668 13 H 6.063792 5.962377 6.165216 6.852029 4.738171 14 H 4.946091 5.098907 5.264964 6.100821 4.219182 15 C 3.450505 2.501004 2.778801 2.717232 1.526715 16 H 3.794098 2.788852 2.623578 3.111966 2.169208 17 H 4.301819 3.462740 3.796380 3.711434 2.180021 18 H 3.696881 2.705484 3.085693 2.464944 2.156575 19 O 2.574696 2.347874 3.312453 2.606293 1.430089 20 H 3.506682 3.181261 4.056239 3.399679 1.963781 21 O 5.618330 5.415866 5.259630 6.400520 4.486207 22 O 5.305916 5.226552 4.901308 6.277163 4.643224 6 7 8 9 10 6 C 0.000000 7 H 1.091514 0.000000 8 H 1.092414 1.751562 0.000000 9 C 1.523155 2.152500 2.140806 0.000000 10 H 2.154680 3.056484 2.486209 1.093298 0.000000 11 H 2.172596 2.524202 3.060413 1.091846 1.757661 12 C 2.542989 2.789764 2.752542 1.516195 2.106382 13 H 3.486567 3.803365 3.732351 2.163964 2.413076 14 H 2.767298 3.066066 2.530511 2.178409 2.532805 15 C 2.538728 2.767322 3.461540 3.114167 3.480368 16 H 2.774516 2.556682 3.746018 3.444856 4.081735 17 H 2.829174 3.177358 3.824671 2.826791 3.087443 18 H 3.479884 3.745864 4.276347 4.114453 4.321045 19 O 2.434866 3.361757 2.675070 3.001853 2.683497 20 H 2.752329 3.706887 3.169764 2.825186 2.322132 21 O 3.069200 2.762295 3.432531 2.443399 3.349669 22 O 3.184422 2.613889 3.294690 3.149668 4.082113 11 12 13 14 15 11 H 0.000000 12 C 2.127863 0.000000 13 H 2.479794 1.089197 0.000000 14 H 3.055875 1.088726 1.785469 0.000000 15 C 2.809860 4.518937 5.175062 5.101125 0.000000 16 H 3.046781 4.641695 5.362541 5.262336 1.090176 17 H 2.239038 4.237436 4.688669 4.978881 1.091821 18 H 3.817595 5.562444 6.190823 6.103529 1.089450 19 O 3.387704 4.385853 5.008013 4.572065 2.419532 20 H 3.023247 4.258597 4.697296 4.602366 2.478194 21 O 2.637012 1.447351 2.015738 2.052370 4.824226 22 O 3.551692 2.287793 3.092451 2.340872 5.174514 16 17 18 19 20 16 H 0.000000 17 H 1.762216 0.000000 18 H 1.770013 1.764424 0.000000 19 O 3.368423 2.701562 2.673577 0.000000 20 H 3.505864 2.354855 2.768543 0.957236 0.000000 21 O 4.611241 4.627419 5.913176 5.291007 5.240890 22 O 4.838511 5.242846 6.230800 5.590605 5.756475 21 22 21 O 0.000000 22 O 1.301619 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 -2.221046 1.459720 -1.572430 2 6 0 -2.348866 1.346145 -0.496392 3 1 0 -1.951276 2.233601 -0.004262 4 1 0 -3.414679 1.274473 -0.283117 5 6 0 -1.629016 0.095732 -0.011690 6 6 0 -0.129675 0.223325 -0.325930 7 1 0 0.265086 1.086284 0.213394 8 1 0 -0.030050 0.447231 -1.390500 9 6 0 0.705285 -1.009409 -0.004668 10 1 0 0.324434 -1.869742 -0.561517 11 1 0 0.647319 -1.262259 1.055914 12 6 0 2.167444 -0.866248 -0.379424 13 1 0 2.710870 -1.795196 -0.211806 14 1 0 2.302755 -0.533194 -1.407086 15 6 0 -1.882645 -0.115249 1.478953 16 1 0 -1.455030 0.698664 2.064765 17 1 0 -1.441089 -1.048380 1.834437 18 1 0 -2.954280 -0.155793 1.670935 19 8 0 -2.200551 -0.982465 -0.757340 20 1 0 -1.985001 -1.809672 -0.326566 21 8 0 2.830877 0.096671 0.473494 22 8 0 2.858026 1.289355 -0.047061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9233013 0.7731205 0.7222410 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 488.9377617468 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 = 488.9230200922 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-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007095 -0.000438 0.000049 Ang= -0.81 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044821664 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000032137 -0.000011546 -0.000087562 2 6 0.000071869 -0.000118275 0.000019077 3 1 0.000032624 0.000014633 0.000052925 4 1 -0.000076494 -0.000064099 0.000015847 5 6 -0.000080482 -0.000247854 -0.000012264 6 6 0.000131996 0.000046657 0.000082244 7 1 0.000056655 0.000067881 0.000085263 8 1 -0.000097182 0.000032047 -0.000061859 9 6 -0.000093630 0.000083314 0.000008160 10 1 0.000012030 -0.000155240 -0.000052796 11 1 0.000055457 0.000013585 -0.000015831 12 6 -0.000018574 0.000296892 -0.000063845 13 1 0.000032026 -0.000020702 0.000065859 14 1 -0.000011064 0.000006680 -0.000141984 15 6 -0.000010603 0.000048338 -0.000003077 16 1 0.000046712 0.000069265 0.000030445 17 1 -0.000038068 -0.000048142 -0.000029976 18 1 -0.000101266 0.000044174 -0.000017355 19 8 0.000078809 0.000341618 -0.000112324 20 1 0.000057160 -0.000091823 0.000165745 21 8 0.000074771 -0.000726162 0.000472632 22 8 -0.000154885 0.000418761 -0.000399323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726162 RMS 0.000158055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592643 RMS 0.000105836 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= -1.31D-05 DEPred=-1.93D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-02 DXNew= 5.3985D-01 2.1320D-01 Trust test= 6.81D-01 RLast= 7.11D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00254 0.00301 0.00349 0.00400 0.00428 Eigenvalues --- 0.00817 0.01080 0.03395 0.03477 0.04340 Eigenvalues --- 0.04764 0.04835 0.04931 0.05378 0.05445 Eigenvalues --- 0.05571 0.05598 0.05665 0.06192 0.06699 Eigenvalues --- 0.08549 0.08682 0.11600 0.12256 0.12478 Eigenvalues --- 0.13709 0.15838 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16136 0.16190 0.17023 Eigenvalues --- 0.22008 0.22173 0.23706 0.26526 0.27886 Eigenvalues --- 0.28526 0.29399 0.29630 0.30271 0.33794 Eigenvalues --- 0.34000 0.34060 0.34082 0.34164 0.34237 Eigenvalues --- 0.34272 0.34320 0.34325 0.34343 0.34408 Eigenvalues --- 0.34620 0.37336 0.39355 0.53960 0.56108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.54609371D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72129 0.24291 0.03580 Iteration 1 RMS(Cart)= 0.00581729 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05893 0.00009 -0.00017 0.00050 0.00033 2.05926 R2 2.05958 0.00005 -0.00013 0.00035 0.00022 2.05980 R3 2.05848 0.00008 -0.00013 0.00040 0.00027 2.05876 R4 2.87627 -0.00017 -0.00076 0.00076 0.00001 2.87627 R5 2.90493 0.00000 -0.00046 0.00054 0.00008 2.90501 R6 2.88507 -0.00002 -0.00074 0.00106 0.00032 2.88539 R7 2.70248 -0.00027 0.00040 -0.00101 -0.00061 2.70186 R8 2.06266 0.00012 -0.00013 0.00051 0.00037 2.06304 R9 2.06436 0.00006 -0.00021 0.00050 0.00029 2.06465 R10 2.87835 -0.00002 -0.00032 0.00038 0.00006 2.87841 R11 2.06603 0.00015 -0.00015 0.00059 0.00044 2.06648 R12 2.06329 -0.00002 -0.00028 0.00046 0.00018 2.06347 R13 2.86519 -0.00006 -0.00049 0.00054 0.00005 2.86524 R14 2.05828 0.00005 -0.00016 0.00036 0.00020 2.05849 R15 2.05739 0.00013 -0.00034 0.00085 0.00051 2.05791 R16 2.73510 -0.00020 0.00064 -0.00128 -0.00063 2.73446 R17 2.06013 0.00009 -0.00012 0.00041 0.00029 2.06043 R18 2.06324 0.00001 -0.00027 0.00052 0.00025 2.06349 R19 2.05876 0.00010 -0.00015 0.00047 0.00032 2.05909 R20 1.80891 0.00017 -0.00015 0.00054 0.00039 1.80931 R21 2.45970 0.00055 0.00075 -0.00026 0.00050 2.46020 A1 1.89470 0.00004 0.00021 -0.00010 0.00011 1.89481 A2 1.89126 0.00004 0.00019 -0.00017 0.00003 1.89129 A3 1.92267 -0.00002 -0.00028 0.00035 0.00007 1.92274 A4 1.89874 0.00005 0.00017 0.00000 0.00016 1.89891 A5 1.93116 -0.00004 -0.00012 0.00005 -0.00008 1.93109 A6 1.92447 -0.00006 -0.00015 -0.00013 -0.00028 1.92418 A7 1.90499 -0.00006 -0.00002 -0.00027 -0.00029 1.90469 A8 1.92398 -0.00008 -0.00024 0.00024 0.00000 1.92398 A9 1.83830 0.00002 -0.00044 0.00026 -0.00018 1.83813 A10 1.95314 0.00017 0.00080 -0.00028 0.00052 1.95366 A11 1.92388 -0.00008 -0.00004 -0.00041 -0.00045 1.92343 A12 1.91612 0.00001 -0.00013 0.00049 0.00035 1.91647 A13 1.89375 0.00002 0.00014 0.00051 0.00065 1.89440 A14 1.88092 -0.00014 -0.00036 -0.00068 -0.00105 1.87987 A15 2.00907 0.00010 0.00034 -0.00058 -0.00023 2.00884 A16 1.86135 0.00003 0.00022 -0.00008 0.00014 1.86149 A17 1.91494 -0.00002 0.00005 0.00049 0.00054 1.91548 A18 1.89804 0.00000 -0.00041 0.00035 -0.00006 1.89798 A19 1.91611 0.00011 0.00000 0.00073 0.00073 1.91684 A20 1.94250 0.00005 0.00029 -0.00027 0.00003 1.94252 A21 1.98241 -0.00016 -0.00035 -0.00027 -0.00062 1.98180 A22 1.86922 -0.00003 0.00020 -0.00014 0.00006 1.86929 A23 1.85912 -0.00002 0.00006 -0.00040 -0.00033 1.85879 A24 1.88931 0.00005 -0.00019 0.00033 0.00014 1.88945 A25 1.94183 0.00004 0.00015 0.00000 0.00016 1.94198 A26 1.96280 -0.00002 0.00032 -0.00054 -0.00022 1.96258 A27 1.93821 -0.00010 -0.00042 0.00006 -0.00036 1.93786 A28 1.92214 0.00001 0.00041 -0.00031 0.00011 1.92224 A29 1.82145 0.00000 -0.00008 -0.00017 -0.00025 1.82120 A30 1.87104 0.00008 -0.00045 0.00102 0.00057 1.87161 A31 1.93513 -0.00001 -0.00022 0.00032 0.00011 1.93523 A32 1.94853 -0.00002 0.00015 -0.00037 -0.00022 1.94832 A33 1.91836 -0.00006 -0.00033 0.00018 -0.00015 1.91821 A34 1.88020 0.00004 0.00020 0.00000 0.00020 1.88040 A35 1.89539 0.00002 0.00006 -0.00006 0.00000 1.89539 A36 1.88455 0.00003 0.00015 -0.00009 0.00006 1.88461 A37 1.90381 -0.00017 -0.00104 0.00063 -0.00042 1.90339 A38 1.96438 -0.00059 -0.00075 -0.00105 -0.00180 1.96258 D1 1.05419 -0.00008 0.00024 -0.00309 -0.00284 1.05135 D2 -3.07712 0.00004 0.00107 -0.00346 -0.00239 -3.07951 D3 -1.01124 0.00002 0.00054 -0.00262 -0.00208 -1.01331 D4 -1.04098 -0.00009 0.00024 -0.00322 -0.00298 -1.04396 D5 1.11090 0.00003 0.00107 -0.00359 -0.00253 1.10837 D6 -3.10641 0.00002 0.00054 -0.00275 -0.00221 -3.10862 D7 3.14082 -0.00009 0.00021 -0.00316 -0.00295 3.13787 D8 -0.99049 0.00003 0.00104 -0.00353 -0.00250 -0.99298 D9 1.07539 0.00002 0.00051 -0.00269 -0.00218 1.07321 D10 1.07623 0.00002 0.00575 0.00322 0.00897 1.08520 D11 -0.93295 0.00004 0.00561 0.00341 0.00902 -0.92394 D12 -3.05407 0.00008 0.00618 0.00385 0.01003 -3.04404 D13 -1.05820 0.00005 0.00554 0.00329 0.00883 -1.04937 D14 -3.06739 0.00007 0.00540 0.00348 0.00888 -3.05851 D15 1.09468 0.00011 0.00597 0.00392 0.00989 1.10457 D16 3.08727 -0.00003 0.00519 0.00315 0.00834 3.09562 D17 1.07809 0.00000 0.00504 0.00334 0.00839 1.08647 D18 -1.04303 0.00003 0.00562 0.00379 0.00940 -1.03363 D19 -1.12253 -0.00001 -0.00201 -0.00206 -0.00407 -1.12660 D20 3.06405 -0.00004 -0.00222 -0.00204 -0.00426 3.05980 D21 0.97323 -0.00003 -0.00229 -0.00181 -0.00410 0.96914 D22 1.00102 -0.00002 -0.00166 -0.00243 -0.00409 0.99693 D23 -1.09558 -0.00005 -0.00187 -0.00240 -0.00428 -1.09986 D24 3.09678 -0.00004 -0.00194 -0.00218 -0.00412 3.09266 D25 -3.14004 0.00001 -0.00126 -0.00280 -0.00406 3.13908 D26 1.04654 -0.00002 -0.00147 -0.00278 -0.00424 1.04230 D27 -1.04428 -0.00001 -0.00154 -0.00255 -0.00409 -1.04836 D28 -2.85138 0.00002 -0.00082 0.00226 0.00143 -2.84995 D29 1.37910 0.00011 -0.00053 0.00263 0.00210 1.38121 D30 -0.78023 -0.00006 -0.00142 0.00293 0.00151 -0.77872 D31 1.02181 -0.00005 0.00017 -0.00557 -0.00540 1.01641 D32 -1.04462 -0.00012 -0.00026 -0.00570 -0.00596 -1.05058 D33 3.10099 -0.00010 0.00002 -0.00573 -0.00571 3.09527 D34 -3.11978 0.00004 0.00065 -0.00492 -0.00427 -3.12406 D35 1.09697 -0.00003 0.00022 -0.00505 -0.00484 1.09213 D36 -1.04061 -0.00001 0.00050 -0.00509 -0.00459 -1.04520 D37 -1.09000 0.00006 0.00072 -0.00455 -0.00383 -1.09383 D38 3.12675 -0.00001 0.00028 -0.00468 -0.00440 3.12236 D39 0.98918 0.00001 0.00057 -0.00472 -0.00415 0.98503 D40 -3.05826 -0.00004 0.00028 -0.00216 -0.00188 -3.06014 D41 -0.89256 -0.00002 0.00119 -0.00296 -0.00178 -0.89434 D42 1.20418 0.00000 0.00054 -0.00199 -0.00145 1.20273 D43 -0.94679 -0.00001 0.00011 -0.00168 -0.00157 -0.94836 D44 1.21891 0.00001 0.00102 -0.00248 -0.00147 1.21744 D45 -2.96753 0.00002 0.00037 -0.00151 -0.00114 -2.96867 D46 1.05824 -0.00003 0.00029 -0.00188 -0.00159 1.05665 D47 -3.05924 0.00000 0.00119 -0.00268 -0.00149 -3.06074 D48 -0.96250 0.00001 0.00055 -0.00171 -0.00116 -0.96366 D49 -1.64946 0.00005 -0.00151 0.00584 0.00433 -1.64513 D50 2.53982 0.00006 -0.00143 0.00590 0.00447 2.54429 D51 0.50095 0.00001 -0.00167 0.00588 0.00421 0.50516 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.022982 0.001800 NO RMS Displacement 0.005821 0.001200 NO Predicted change in Energy=-4.812073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.226077 1.413604 -1.615247 2 6 0 -2.357015 1.329252 -0.536724 3 1 0 -1.964543 2.231605 -0.067870 4 1 0 -3.423357 1.258906 -0.324913 5 6 0 -1.633892 0.095618 -0.015283 6 6 0 -0.134661 0.218989 -0.331930 7 1 0 0.259521 1.093275 0.189684 8 1 0 -0.036371 0.421505 -1.401056 9 6 0 0.701522 -1.006523 0.013056 10 1 0 0.318677 -1.879557 -0.522716 11 1 0 0.648514 -1.235468 1.079412 12 6 0 2.161858 -0.871351 -0.371749 13 1 0 2.707019 -1.795621 -0.184374 14 1 0 2.291984 -0.562837 -1.407993 15 6 0 -1.888929 -0.073167 1.480659 16 1 0 -1.461095 0.756629 2.043880 17 1 0 -1.448455 -0.996537 1.862409 18 1 0 -2.960950 -0.107397 1.672690 19 8 0 -2.200725 -1.004971 -0.730568 20 1 0 -1.984123 -1.818729 -0.274961 21 8 0 2.827920 0.111732 0.455153 22 8 0 2.845982 1.292383 -0.093144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089712 0.000000 3 H 1.769718 1.089999 0.000000 4 H 1.767023 1.089448 1.772104 0.000000 5 C 2.155843 1.522059 2.162067 2.156686 0.000000 6 C 2.729108 2.492686 2.732913 3.449202 1.537264 7 H 3.088461 2.725733 2.511691 3.722343 2.149964 8 H 2.413494 2.637511 2.961704 3.651164 2.139776 9 C 4.132702 3.887513 4.195226 4.718158 2.582571 10 H 4.302826 4.178036 4.724577 4.887933 2.823354 11 H 4.747847 4.268828 4.490536 4.977365 2.859986 12 C 5.101106 5.028925 5.171833 5.977860 3.933168 13 H 6.056564 5.960992 6.168923 6.850649 4.738025 14 H 4.935803 5.094341 5.265250 6.095649 4.217310 15 C 3.450912 2.501144 2.777703 2.718268 1.526884 16 H 3.795527 2.791073 2.624596 3.116719 2.169550 17 H 4.302043 3.462747 3.796475 3.711016 2.180118 18 H 3.696487 2.703740 3.081121 2.463945 2.156745 19 O 2.575423 2.347466 3.312155 2.604712 1.429765 20 H 3.507547 3.180779 4.055672 3.397901 1.963369 21 O 5.614653 5.417539 5.266414 6.403357 4.486573 22 O 5.296912 5.222002 4.901421 6.273711 4.637626 6 7 8 9 10 6 C 0.000000 7 H 1.091713 0.000000 8 H 1.092567 1.751936 0.000000 9 C 1.523187 2.153071 2.140902 0.000000 10 H 2.155415 3.057572 2.488459 1.093532 0.000000 11 H 2.172716 2.523088 3.060612 1.091943 1.757970 12 C 2.542523 2.791746 2.750120 1.516221 2.106321 13 H 3.486484 3.804719 3.731240 2.164180 2.413649 14 H 2.767267 3.070209 2.527887 2.178487 2.532076 15 C 2.539349 2.764606 3.461352 3.120168 3.485697 16 H 2.773618 2.551841 3.742957 3.451067 4.087112 17 H 2.831728 3.175296 3.828188 2.835949 3.096983 18 H 3.480365 3.743308 4.275607 4.120256 4.326235 19 O 2.434258 3.361891 2.677464 2.996001 2.674975 20 H 2.752463 3.705348 3.174977 2.820519 2.316888 21 O 3.067229 2.762349 3.427191 2.442849 3.349293 22 O 3.177015 2.609485 3.282837 3.145624 4.078359 11 12 13 14 15 11 H 0.000000 12 C 2.128064 0.000000 13 H 2.479590 1.089306 0.000000 14 H 3.056240 1.088997 1.785848 0.000000 15 C 2.819674 4.525195 5.182849 5.105304 0.000000 16 H 3.057630 4.648803 5.371431 5.267069 1.090331 17 H 2.251100 4.247528 4.700619 4.987435 1.091953 18 H 3.827892 5.568349 6.198763 6.106664 1.089621 19 O 3.383389 4.379353 5.000941 4.564956 2.419711 20 H 3.017499 4.253946 4.692074 4.598491 2.477549 21 O 2.637130 1.447016 2.015343 2.052702 4.830582 22 O 3.548772 2.286349 3.092476 2.340424 5.173101 16 17 18 19 20 16 H 0.000000 17 H 1.762578 0.000000 18 H 1.770279 1.764711 0.000000 19 O 3.368657 2.699910 2.675674 0.000000 20 H 3.504719 2.351870 2.770595 0.957443 0.000000 21 O 4.619047 4.636379 5.919580 5.285852 5.235982 22 O 4.837852 5.244571 6.228805 5.581523 5.748216 21 22 21 O 0.000000 22 O 1.301881 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 -2.214765 1.453073 -1.579838 2 6 0 -2.349031 1.341997 -0.504149 3 1 0 -1.957388 2.232110 -0.011796 4 1 0 -3.416057 1.267185 -0.297374 5 6 0 -1.628308 0.095233 -0.011400 6 6 0 -0.128042 0.225346 -0.320353 7 1 0 0.265133 1.086086 0.224051 8 1 0 -0.026375 0.454339 -1.383805 9 6 0 0.706281 -1.008989 -0.003460 10 1 0 0.324486 -1.868135 -0.561953 11 1 0 0.649886 -1.264368 1.056701 12 6 0 2.167866 -0.865355 -0.380373 13 1 0 2.711846 -1.794404 -0.214421 14 1 0 2.301340 -0.531239 -1.408219 15 6 0 -1.887996 -0.110549 1.479100 16 1 0 -1.461324 0.704656 2.064092 17 1 0 -1.449292 -1.043458 1.839072 18 1 0 -2.960616 -0.148759 1.666984 19 8 0 -2.193695 -0.986792 -0.755569 20 1 0 -1.979014 -1.811798 -0.319710 21 8 0 2.832065 0.096349 0.472751 22 8 0 2.852570 1.290270 -0.045928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9233735 0.7737415 0.7228452 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.0133698106 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 = 488.9986288836 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-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000960 0.000379 -0.000329 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044826323 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005094 -0.000018805 0.000032623 2 6 0.000013408 -0.000042263 0.000037843 3 1 0.000008826 -0.000026117 0.000003616 4 1 0.000016798 -0.000024867 0.000011254 5 6 -0.000034386 -0.000079231 0.000027641 6 6 0.000053592 0.000028461 -0.000036241 7 1 -0.000012287 -0.000052023 -0.000009393 8 1 0.000000300 -0.000009111 0.000037588 9 6 -0.000072115 0.000014776 0.000008329 10 1 0.000012182 0.000045636 -0.000006154 11 1 0.000013534 0.000016063 -0.000028872 12 6 -0.000013465 0.000030346 -0.000013562 13 1 -0.000027375 0.000001861 0.000019166 14 1 -0.000010314 -0.000026117 0.000055812 15 6 -0.000002999 0.000036604 -0.000036309 16 1 -0.000009390 -0.000015471 -0.000035224 17 1 0.000005405 0.000011030 -0.000042392 18 1 0.000010176 0.000006756 -0.000010462 19 8 -0.000008596 0.000024758 -0.000019121 20 1 -0.000019121 0.000067924 0.000027713 21 8 0.000081126 -0.000405310 0.000142955 22 8 -0.000010393 0.000415101 -0.000166811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415101 RMS 0.000082059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446119 RMS 0.000054222 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= -4.66D-06 DEPred=-4.81D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.3985D-01 1.0673D-01 Trust test= 9.68D-01 RLast= 3.56D-02 DXMaxT set to 3.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00249 0.00294 0.00350 0.00407 0.00430 Eigenvalues --- 0.00753 0.01065 0.03460 0.03490 0.04341 Eigenvalues --- 0.04763 0.04829 0.04919 0.05383 0.05451 Eigenvalues --- 0.05571 0.05599 0.05665 0.06141 0.06838 Eigenvalues --- 0.08540 0.08707 0.11582 0.12274 0.12441 Eigenvalues --- 0.13745 0.15885 0.15990 0.16000 0.16000 Eigenvalues --- 0.16004 0.16008 0.16156 0.16189 0.17038 Eigenvalues --- 0.21962 0.22348 0.23731 0.26600 0.28370 Eigenvalues --- 0.29040 0.29592 0.30093 0.30951 0.33884 Eigenvalues --- 0.34028 0.34056 0.34114 0.34221 0.34268 Eigenvalues --- 0.34307 0.34323 0.34340 0.34398 0.34428 Eigenvalues --- 0.35526 0.37772 0.38843 0.52855 0.57547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.29886615D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93300 0.03055 0.02438 0.01207 Iteration 1 RMS(Cart)= 0.00192199 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 -0.00003 -0.00004 0.00003 -0.00001 2.05925 R2 2.05980 -0.00002 -0.00003 0.00003 0.00001 2.05981 R3 2.05876 -0.00001 -0.00003 0.00006 0.00003 2.05879 R4 2.87627 -0.00014 -0.00011 -0.00025 -0.00036 2.87592 R5 2.90501 0.00002 -0.00011 0.00026 0.00015 2.90516 R6 2.88539 -0.00013 -0.00014 -0.00013 -0.00027 2.88513 R7 2.70186 -0.00006 0.00012 -0.00040 -0.00029 2.70158 R8 2.06304 -0.00005 -0.00003 -0.00003 -0.00006 2.06298 R9 2.06465 -0.00004 -0.00004 0.00001 -0.00003 2.06462 R10 2.87841 -0.00008 -0.00007 -0.00014 -0.00020 2.87820 R11 2.06648 -0.00004 -0.00004 0.00003 -0.00001 2.06647 R12 2.06347 -0.00003 -0.00004 0.00001 -0.00002 2.06345 R13 2.86524 0.00001 -0.00009 0.00020 0.00011 2.86536 R14 2.05849 -0.00001 -0.00003 0.00006 0.00003 2.05852 R15 2.05791 -0.00006 -0.00007 0.00003 -0.00004 2.05786 R16 2.73446 0.00003 0.00015 -0.00025 -0.00009 2.73437 R17 2.06043 -0.00003 -0.00003 0.00000 -0.00002 2.06040 R18 2.06349 -0.00002 -0.00004 0.00005 0.00001 2.06350 R19 2.05909 -0.00001 -0.00004 0.00008 0.00004 2.05913 R20 1.80931 -0.00005 -0.00003 0.00004 0.00001 1.80931 R21 2.46020 0.00045 0.00012 0.00060 0.00072 2.46092 A1 1.89481 0.00002 0.00003 0.00010 0.00013 1.89495 A2 1.89129 0.00002 0.00003 0.00009 0.00012 1.89140 A3 1.92274 -0.00002 -0.00004 -0.00001 -0.00005 1.92269 A4 1.89891 0.00003 0.00002 0.00014 0.00016 1.89907 A5 1.93109 -0.00002 -0.00001 -0.00010 -0.00011 1.93097 A6 1.92418 -0.00003 -0.00002 -0.00022 -0.00023 1.92395 A7 1.90469 0.00001 0.00004 -0.00005 -0.00001 1.90468 A8 1.92398 -0.00002 0.00001 -0.00034 -0.00033 1.92365 A9 1.83813 -0.00002 -0.00005 -0.00008 -0.00013 1.83799 A10 1.95366 -0.00001 0.00005 -0.00007 -0.00002 1.95364 A11 1.92343 0.00003 0.00000 0.00038 0.00038 1.92381 A12 1.91647 0.00000 -0.00005 0.00016 0.00012 1.91659 A13 1.89440 0.00002 -0.00002 0.00012 0.00010 1.89450 A14 1.87987 0.00001 0.00004 -0.00003 0.00001 1.87987 A15 2.00884 -0.00004 0.00000 -0.00025 -0.00026 2.00858 A16 1.86149 0.00000 0.00005 0.00007 0.00012 1.86161 A17 1.91548 -0.00001 -0.00004 -0.00012 -0.00015 1.91533 A18 1.89798 0.00002 -0.00002 0.00024 0.00022 1.89820 A19 1.91684 -0.00003 -0.00003 -0.00010 -0.00013 1.91671 A20 1.94252 -0.00001 0.00003 -0.00002 0.00002 1.94254 A21 1.98180 0.00007 -0.00005 0.00028 0.00023 1.98202 A22 1.86929 0.00002 0.00003 0.00010 0.00013 1.86942 A23 1.85879 -0.00002 0.00004 -0.00032 -0.00028 1.85851 A24 1.88945 -0.00002 -0.00002 0.00005 0.00002 1.88948 A25 1.94198 -0.00005 0.00003 -0.00034 -0.00031 1.94167 A26 1.96258 -0.00003 0.00007 -0.00028 -0.00021 1.96238 A27 1.93786 0.00013 -0.00008 0.00066 0.00058 1.93844 A28 1.92224 0.00002 0.00008 -0.00011 -0.00004 1.92221 A29 1.82120 -0.00004 -0.00001 -0.00015 -0.00016 1.82104 A30 1.87161 -0.00004 -0.00011 0.00026 0.00015 1.87176 A31 1.93523 -0.00002 -0.00004 -0.00004 -0.00008 1.93515 A32 1.94832 -0.00005 0.00002 -0.00035 -0.00033 1.94798 A33 1.91821 0.00000 -0.00004 0.00006 0.00003 1.91824 A34 1.88040 0.00003 0.00002 0.00015 0.00017 1.88057 A35 1.89539 0.00001 0.00002 0.00006 0.00008 1.89547 A36 1.88461 0.00003 0.00003 0.00013 0.00016 1.88477 A37 1.90339 -0.00008 -0.00017 -0.00026 -0.00043 1.90296 A38 1.96258 0.00003 -0.00009 0.00001 -0.00008 1.96250 D1 1.05135 0.00002 0.00023 -0.00030 -0.00007 1.05127 D2 -3.07951 0.00000 0.00031 -0.00064 -0.00033 -3.07984 D3 -1.01331 -0.00001 0.00023 -0.00067 -0.00044 -1.01375 D4 -1.04396 0.00002 0.00023 -0.00036 -0.00013 -1.04409 D5 1.10837 0.00000 0.00031 -0.00070 -0.00039 1.10798 D6 -3.10862 -0.00002 0.00023 -0.00073 -0.00050 -3.10911 D7 3.13787 0.00002 0.00022 -0.00033 -0.00011 3.13777 D8 -0.99298 0.00000 0.00031 -0.00068 -0.00036 -0.99335 D9 1.07321 -0.00001 0.00023 -0.00070 -0.00047 1.07274 D10 1.08520 0.00000 0.00015 -0.00176 -0.00161 1.08359 D11 -0.92394 -0.00002 0.00008 -0.00188 -0.00180 -0.92574 D12 -3.04404 -0.00003 0.00008 -0.00200 -0.00192 -3.04595 D13 -1.04937 0.00002 0.00008 -0.00125 -0.00117 -1.05054 D14 -3.05851 0.00000 0.00002 -0.00137 -0.00135 -3.05987 D15 1.10457 0.00000 0.00002 -0.00149 -0.00147 1.10310 D16 3.09562 0.00000 0.00011 -0.00168 -0.00157 3.09405 D17 1.08647 -0.00001 0.00005 -0.00180 -0.00176 1.08472 D18 -1.03363 -0.00002 0.00004 -0.00192 -0.00187 -1.03550 D19 -1.12660 -0.00001 0.00014 -0.00083 -0.00069 -1.12729 D20 3.05980 -0.00001 0.00014 -0.00076 -0.00062 3.05917 D21 0.96914 -0.00001 0.00011 -0.00074 -0.00063 0.96850 D22 0.99693 -0.00001 0.00022 -0.00118 -0.00096 0.99597 D23 -1.09986 -0.00001 0.00022 -0.00111 -0.00089 -1.10075 D24 3.09266 -0.00001 0.00019 -0.00109 -0.00090 3.09177 D25 3.13908 0.00002 0.00022 -0.00063 -0.00040 3.13868 D26 1.04230 0.00002 0.00022 -0.00056 -0.00034 1.04196 D27 -1.04836 0.00002 0.00019 -0.00054 -0.00035 -1.04871 D28 -2.84995 0.00004 -0.00025 0.00262 0.00237 -2.84757 D29 1.38121 0.00002 -0.00027 0.00254 0.00227 1.38348 D30 -0.77872 0.00001 -0.00029 0.00226 0.00196 -0.77675 D31 1.01641 0.00000 0.00054 -0.00229 -0.00175 1.01466 D32 -1.05058 0.00000 0.00050 -0.00233 -0.00184 -1.05242 D33 3.09527 0.00000 0.00054 -0.00259 -0.00205 3.09322 D34 -3.12406 -0.00001 0.00048 -0.00241 -0.00193 -3.12598 D35 1.09213 -0.00001 0.00044 -0.00245 -0.00201 1.09012 D36 -1.04520 -0.00001 0.00048 -0.00271 -0.00223 -1.04742 D37 -1.09383 0.00000 0.00050 -0.00225 -0.00175 -1.09558 D38 3.12236 0.00000 0.00046 -0.00230 -0.00184 3.12052 D39 0.98503 -0.00001 0.00050 -0.00255 -0.00205 0.98298 D40 -3.06014 0.00002 0.00010 -0.00033 -0.00022 -3.06036 D41 -0.89434 -0.00001 0.00028 -0.00095 -0.00066 -0.89501 D42 1.20273 0.00001 0.00014 -0.00034 -0.00020 1.20253 D43 -0.94836 0.00001 0.00007 -0.00051 -0.00044 -0.94880 D44 1.21744 -0.00002 0.00025 -0.00113 -0.00088 1.21656 D45 -2.96867 0.00000 0.00011 -0.00052 -0.00042 -2.96909 D46 1.05665 0.00001 0.00011 -0.00053 -0.00042 1.05623 D47 -3.06074 -0.00002 0.00029 -0.00115 -0.00086 -3.06160 D48 -0.96366 0.00000 0.00015 -0.00055 -0.00040 -0.96406 D49 -1.64513 0.00001 -0.00048 0.00343 0.00294 -1.64219 D50 2.54429 0.00002 -0.00048 0.00358 0.00310 2.54739 D51 0.50516 0.00003 -0.00051 0.00367 0.00315 0.50831 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007599 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-6.504006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.225120 1.415187 -1.614351 2 6 0 -2.356660 1.329542 -0.536008 3 1 0 -1.964509 2.231296 -0.065724 4 1 0 -3.423091 1.258566 -0.324778 5 6 0 -1.633760 0.095507 -0.015758 6 6 0 -0.134313 0.219423 -0.331563 7 1 0 0.259256 1.094034 0.189905 8 1 0 -0.035451 0.421384 -1.400725 9 6 0 0.701888 -1.005531 0.014879 10 1 0 0.318461 -1.879327 -0.519225 11 1 0 0.649663 -1.232640 1.081653 12 6 0 2.162013 -0.871670 -0.371417 13 1 0 2.706733 -1.795889 -0.182427 14 1 0 2.291178 -0.565807 -1.408542 15 6 0 -1.889471 -0.074448 1.479793 16 1 0 -1.461215 0.754543 2.043855 17 1 0 -1.449639 -0.998542 1.860546 18 1 0 -2.961607 -0.108128 1.671409 19 8 0 -2.200548 -1.004096 -0.732288 20 1 0 -1.985720 -1.818006 -0.276102 21 8 0 2.829797 0.112720 0.452451 22 8 0 2.844920 1.293223 -0.097166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089707 0.000000 3 H 1.769802 1.090004 0.000000 4 H 1.767107 1.089464 1.772223 0.000000 5 C 2.155635 1.521869 2.161824 2.156364 0.000000 6 C 2.728895 2.492586 2.732750 3.449048 1.537345 7 H 3.087168 2.724964 2.510745 3.721781 2.150085 8 H 2.414111 2.638275 2.962984 3.651663 2.139841 9 C 4.132994 3.887255 4.194427 4.717728 2.582339 10 H 4.303827 4.177726 4.723858 4.887065 2.822165 11 H 4.748032 4.268440 4.488789 4.977096 2.860473 12 C 5.101130 5.028998 5.172042 5.977748 3.933168 13 H 6.056780 5.960812 6.168658 6.850161 4.737619 14 H 4.935954 5.094709 5.266670 6.095552 4.216909 15 C 3.450421 2.500581 2.776817 2.717608 1.526743 16 H 3.795059 2.790724 2.623819 3.116636 2.169356 17 H 4.301438 3.462099 3.795716 3.710080 2.179761 18 H 3.695825 2.702877 3.079731 2.462840 2.156658 19 O 2.575183 2.347075 3.311764 2.603904 1.429613 20 H 3.507386 3.179969 4.054818 3.396130 1.962954 21 O 5.614291 5.418213 5.267090 6.404347 4.488079 22 O 5.293584 5.220185 4.900161 6.272239 4.636780 6 7 8 9 10 6 C 0.000000 7 H 1.091682 0.000000 8 H 1.092551 1.751974 0.000000 9 C 1.523078 2.152843 2.140955 0.000000 10 H 2.155221 3.057327 2.489090 1.093528 0.000000 11 H 2.172622 2.522112 3.060617 1.091930 1.758041 12 C 2.542672 2.792768 2.749601 1.516281 2.106159 13 H 3.486440 3.805316 3.730968 2.164024 2.413346 14 H 2.767576 3.072265 2.527411 2.178378 2.531370 15 C 2.539282 2.765175 3.461304 3.118979 3.482618 16 H 2.773019 2.551942 3.742851 3.448713 4.083369 17 H 2.831760 3.176514 3.827794 2.834714 3.092777 18 H 3.480342 3.743529 4.275603 4.119541 4.323756 19 O 2.434524 3.362027 2.677022 2.997065 2.675226 20 H 2.753526 3.706354 3.175404 2.822769 2.317783 21 O 3.067899 2.763980 3.426248 2.443348 3.349510 22 O 3.175502 2.609165 3.279620 3.144743 4.077525 11 12 13 14 15 11 H 0.000000 12 C 2.128124 0.000000 13 H 2.479251 1.089320 0.000000 14 H 3.056192 1.088974 1.785818 0.000000 15 C 2.819065 4.525159 5.181836 5.105070 0.000000 16 H 3.054593 4.648213 5.369621 5.267146 1.090319 17 H 2.251343 4.247562 4.699461 4.986774 1.091959 18 H 3.828004 5.568448 6.198009 6.106334 1.089645 19 O 3.386195 4.379463 5.001069 4.563444 2.419570 20 H 3.021820 4.255388 4.693440 4.598074 2.476373 21 O 2.637967 1.446968 2.015193 2.052755 4.833420 22 O 3.548063 2.286555 3.093376 2.341437 5.174146 16 17 18 19 20 16 H 0.000000 17 H 1.762681 0.000000 18 H 1.770337 1.764839 0.000000 19 O 3.368441 2.699386 2.675767 0.000000 20 H 3.503614 2.350355 2.769266 0.957447 0.000000 21 O 4.621395 4.640173 5.922414 5.287273 5.239055 22 O 4.839106 5.246719 6.229559 5.580126 5.748639 21 22 21 O 0.000000 22 O 1.302265 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 -2.213190 1.458125 -1.575832 2 6 0 -2.348462 1.343421 -0.500655 3 1 0 -1.957199 2.231760 -0.004796 4 1 0 -3.415661 1.267691 -0.295027 5 6 0 -1.628311 0.095111 -0.011584 6 6 0 -0.127701 0.226212 -0.318852 7 1 0 0.264784 1.086030 0.227441 8 1 0 -0.025046 0.456968 -1.381811 9 6 0 0.706348 -1.008414 -0.002897 10 1 0 0.324048 -1.867085 -0.561765 11 1 0 0.650318 -1.264287 1.057152 12 6 0 2.167883 -0.865428 -0.380493 13 1 0 2.711227 -1.794907 -0.214769 14 1 0 2.300815 -0.531701 -1.408511 15 6 0 -1.889238 -0.115063 1.477942 16 1 0 -1.462247 0.697969 2.065695 17 1 0 -1.451434 -1.049518 1.835007 18 1 0 -2.962046 -0.152974 1.664954 19 8 0 -2.193529 -0.984182 -0.759547 20 1 0 -1.980897 -1.810337 -0.324852 21 8 0 2.833641 0.095697 0.471987 22 8 0 2.851566 1.290639 -0.045397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9240855 0.7737020 0.7227742 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.0155667911 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.0008240671 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001005 0.000052 0.000014 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044827222 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005150 0.000001500 0.000027482 2 6 -0.000006763 0.000037940 0.000002018 3 1 -0.000010584 -0.000013110 -0.000014631 4 1 0.000025095 -0.000000654 -0.000004073 5 6 -0.000014168 0.000060916 0.000034134 6 6 -0.000005546 -0.000010231 -0.000018168 7 1 -0.000024444 -0.000027498 -0.000013439 8 1 -0.000000796 -0.000006357 0.000033713 9 6 -0.000002950 0.000006256 -0.000007597 10 1 0.000010325 0.000025426 0.000003184 11 1 0.000005826 0.000011513 -0.000029550 12 6 -0.000022626 0.000004077 -0.000016440 13 1 -0.000013344 0.000019784 0.000013501 14 1 0.000001403 -0.000012649 0.000040280 15 6 0.000003120 -0.000021935 -0.000001166 16 1 -0.000009128 -0.000022012 -0.000018346 17 1 -0.000007986 0.000018923 -0.000000781 18 1 0.000029147 0.000000725 -0.000003495 19 8 0.000053240 -0.000086329 0.000007966 20 1 -0.000034794 0.000036229 -0.000017672 21 8 0.000048975 -0.000109548 0.000020533 22 8 -0.000018852 0.000087033 -0.000037452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109548 RMS 0.000029371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094088 RMS 0.000018928 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= -8.99D-07 DEPred=-6.50D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.06D-02 DXMaxT set to 3.21D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00197 0.00285 0.00350 0.00398 0.00430 Eigenvalues --- 0.00617 0.01033 0.03459 0.03477 0.04416 Eigenvalues --- 0.04761 0.04835 0.04896 0.05381 0.05458 Eigenvalues --- 0.05577 0.05602 0.05665 0.06375 0.07060 Eigenvalues --- 0.08550 0.08710 0.11613 0.12272 0.12502 Eigenvalues --- 0.13748 0.15869 0.15953 0.16000 0.16002 Eigenvalues --- 0.16005 0.16010 0.16152 0.16730 0.17375 Eigenvalues --- 0.21014 0.22121 0.23853 0.26662 0.28353 Eigenvalues --- 0.29022 0.29573 0.30441 0.31594 0.33885 Eigenvalues --- 0.34029 0.34044 0.34110 0.34221 0.34268 Eigenvalues --- 0.34322 0.34335 0.34344 0.34398 0.34526 Eigenvalues --- 0.35426 0.37868 0.40288 0.54439 0.54988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.33031657D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46944 -0.39781 -0.04043 -0.02604 -0.00517 Iteration 1 RMS(Cart)= 0.00208437 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05925 -0.00003 0.00004 -0.00010 -0.00006 2.05919 R2 2.05981 -0.00002 0.00003 -0.00008 -0.00005 2.05976 R3 2.05879 -0.00003 0.00005 -0.00010 -0.00005 2.05874 R4 2.87592 0.00002 -0.00008 0.00013 0.00004 2.87596 R5 2.90516 -0.00002 0.00014 -0.00011 0.00002 2.90518 R6 2.88513 -0.00002 -0.00002 -0.00006 -0.00008 2.88505 R7 2.70158 0.00004 -0.00023 0.00011 -0.00012 2.70145 R8 2.06298 -0.00004 0.00001 -0.00013 -0.00012 2.06286 R9 2.06462 -0.00003 0.00003 -0.00013 -0.00010 2.06452 R10 2.87820 -0.00002 -0.00005 -0.00007 -0.00013 2.87807 R11 2.06647 -0.00003 0.00004 -0.00009 -0.00004 2.06643 R12 2.06345 -0.00003 0.00003 -0.00012 -0.00009 2.06336 R13 2.86536 -0.00001 0.00011 -0.00006 0.00005 2.86541 R14 2.05852 -0.00002 0.00005 -0.00008 -0.00004 2.05848 R15 2.05786 -0.00004 0.00005 -0.00014 -0.00009 2.05777 R16 2.73437 -0.00001 -0.00016 -0.00010 -0.00027 2.73411 R17 2.06040 -0.00003 0.00002 -0.00011 -0.00009 2.06032 R18 2.06350 -0.00002 0.00005 -0.00008 -0.00003 2.06348 R19 2.05913 -0.00003 0.00006 -0.00011 -0.00005 2.05908 R20 1.80931 -0.00005 0.00005 -0.00011 -0.00007 1.80925 R21 2.46092 0.00009 0.00028 0.00012 0.00041 2.46133 A1 1.89495 -0.00001 0.00004 -0.00007 -0.00003 1.89492 A2 1.89140 0.00000 0.00003 -0.00005 -0.00001 1.89139 A3 1.92269 0.00000 0.00001 0.00003 0.00004 1.92273 A4 1.89907 0.00000 0.00007 -0.00001 0.00006 1.89913 A5 1.93097 0.00001 -0.00004 0.00013 0.00008 1.93106 A6 1.92395 -0.00001 -0.00011 -0.00003 -0.00014 1.92381 A7 1.90468 0.00000 -0.00003 0.00002 0.00000 1.90468 A8 1.92365 0.00000 -0.00014 0.00014 0.00001 1.92365 A9 1.83799 0.00002 -0.00003 0.00032 0.00029 1.83828 A10 1.95364 0.00000 -0.00006 -0.00003 -0.00009 1.95355 A11 1.92381 -0.00001 0.00015 -0.00034 -0.00019 1.92362 A12 1.91659 0.00000 0.00010 -0.00010 0.00000 1.91659 A13 1.89450 0.00000 0.00008 -0.00008 -0.00001 1.89449 A14 1.87987 0.00000 -0.00003 -0.00004 -0.00007 1.87980 A15 2.00858 -0.00001 -0.00016 -0.00001 -0.00018 2.00840 A16 1.86161 0.00000 0.00004 0.00003 0.00006 1.86167 A17 1.91533 0.00001 -0.00004 0.00011 0.00007 1.91540 A18 1.89820 0.00000 0.00014 0.00001 0.00015 1.89834 A19 1.91671 -0.00002 -0.00001 -0.00012 -0.00013 1.91657 A20 1.94254 -0.00002 -0.00002 -0.00005 -0.00007 1.94247 A21 1.98202 0.00006 0.00011 0.00036 0.00046 1.98249 A22 1.86942 0.00001 0.00004 0.00003 0.00007 1.86949 A23 1.85851 -0.00002 -0.00016 -0.00020 -0.00037 1.85814 A24 1.88948 -0.00002 0.00004 -0.00003 0.00001 1.88949 A25 1.94167 -0.00001 -0.00015 -0.00010 -0.00026 1.94142 A26 1.96238 -0.00001 -0.00015 0.00000 -0.00016 1.96222 A27 1.93844 0.00006 0.00030 0.00033 0.00063 1.93907 A28 1.92221 0.00001 -0.00006 0.00003 -0.00003 1.92217 A29 1.82104 -0.00003 -0.00008 -0.00023 -0.00031 1.82073 A30 1.87176 -0.00002 0.00016 -0.00003 0.00013 1.87190 A31 1.93515 -0.00001 -0.00001 -0.00008 -0.00009 1.93506 A32 1.94798 0.00001 -0.00019 0.00014 -0.00004 1.94794 A33 1.91824 0.00000 0.00004 0.00001 0.00005 1.91829 A34 1.88057 0.00000 0.00007 -0.00004 0.00003 1.88060 A35 1.89547 0.00000 0.00003 -0.00002 0.00001 1.89547 A36 1.88477 0.00000 0.00006 -0.00001 0.00005 1.88482 A37 1.90296 0.00002 -0.00011 0.00023 0.00012 1.90308 A38 1.96250 -0.00002 -0.00007 -0.00016 -0.00023 1.96227 D1 1.05127 0.00000 -0.00027 -0.00007 -0.00033 1.05094 D2 -3.07984 0.00000 -0.00045 0.00001 -0.00044 -3.08028 D3 -1.01375 0.00001 -0.00042 0.00015 -0.00027 -1.01402 D4 -1.04409 0.00000 -0.00030 -0.00008 -0.00038 -1.04447 D5 1.10798 0.00000 -0.00048 0.00000 -0.00049 1.10750 D6 -3.10911 0.00000 -0.00045 0.00014 -0.00032 -3.10943 D7 3.13777 0.00000 -0.00029 -0.00013 -0.00041 3.13735 D8 -0.99335 0.00000 -0.00047 -0.00005 -0.00052 -0.99387 D9 1.07274 0.00000 -0.00044 0.00009 -0.00035 1.07239 D10 1.08359 -0.00001 -0.00076 -0.00044 -0.00120 1.08239 D11 -0.92574 -0.00001 -0.00082 -0.00041 -0.00123 -0.92697 D12 -3.04595 -0.00001 -0.00086 -0.00038 -0.00124 -3.04720 D13 -1.05054 -0.00001 -0.00053 -0.00062 -0.00115 -1.05169 D14 -3.05987 -0.00001 -0.00059 -0.00059 -0.00118 -3.06104 D15 1.10310 -0.00001 -0.00063 -0.00056 -0.00119 1.10191 D16 3.09405 0.00001 -0.00072 -0.00024 -0.00096 3.09309 D17 1.08472 0.00001 -0.00078 -0.00020 -0.00098 1.08373 D18 -1.03550 0.00001 -0.00083 -0.00017 -0.00100 -1.03650 D19 -1.12729 0.00001 -0.00041 -0.00009 -0.00050 -1.12779 D20 3.05917 0.00001 -0.00037 -0.00008 -0.00045 3.05872 D21 0.96850 0.00000 -0.00036 -0.00016 -0.00052 0.96799 D22 0.99597 0.00001 -0.00058 0.00002 -0.00056 0.99541 D23 -1.10075 0.00001 -0.00054 0.00003 -0.00051 -1.10126 D24 3.09177 0.00000 -0.00053 -0.00005 -0.00057 3.09119 D25 3.13868 -0.00001 -0.00036 -0.00050 -0.00086 3.13782 D26 1.04196 -0.00001 -0.00032 -0.00049 -0.00081 1.04115 D27 -1.04871 -0.00001 -0.00030 -0.00057 -0.00087 -1.04958 D28 -2.84757 0.00001 0.00132 0.00151 0.00282 -2.84475 D29 1.38348 0.00001 0.00129 0.00147 0.00276 1.38624 D30 -0.77675 0.00002 0.00119 0.00180 0.00299 -0.77376 D31 1.01466 0.00000 -0.00125 -0.00128 -0.00254 1.01213 D32 -1.05242 0.00000 -0.00128 -0.00121 -0.00249 -1.05491 D33 3.09322 0.00000 -0.00140 -0.00140 -0.00279 3.09043 D34 -3.12598 -0.00001 -0.00130 -0.00132 -0.00262 -3.12861 D35 1.09012 0.00000 -0.00133 -0.00125 -0.00258 1.08754 D36 -1.04742 -0.00001 -0.00145 -0.00143 -0.00288 -1.05030 D37 -1.09558 0.00000 -0.00120 -0.00123 -0.00243 -1.09801 D38 3.12052 0.00000 -0.00123 -0.00116 -0.00239 3.11813 D39 0.98298 0.00000 -0.00135 -0.00134 -0.00269 0.98029 D40 -3.06036 0.00000 -0.00026 -0.00016 -0.00042 -3.06078 D41 -0.89501 0.00000 -0.00057 -0.00020 -0.00078 -0.89578 D42 1.20253 0.00001 -0.00025 -0.00001 -0.00027 1.20227 D43 -0.94880 0.00000 -0.00032 -0.00023 -0.00056 -0.94936 D44 1.21656 0.00000 -0.00064 -0.00028 -0.00091 1.21565 D45 -2.96909 0.00000 -0.00032 -0.00009 -0.00041 -2.96949 D46 1.05623 0.00000 -0.00034 -0.00032 -0.00065 1.05557 D47 -3.06160 -0.00001 -0.00065 -0.00036 -0.00101 -3.06261 D48 -0.96406 0.00000 -0.00033 -0.00017 -0.00050 -0.96456 D49 -1.64219 0.00001 0.00186 0.00225 0.00411 -1.63808 D50 2.54739 0.00001 0.00194 0.00234 0.00427 2.55166 D51 0.50831 0.00002 0.00197 0.00243 0.00440 0.51272 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-2.907407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.223827 1.417029 -1.613688 2 6 0 -2.356389 1.330041 -0.535608 3 1 0 -1.965120 2.231403 -0.063900 4 1 0 -3.422970 1.258280 -0.325539 5 6 0 -1.633576 0.095628 -0.016069 6 6 0 -0.133915 0.220214 -0.330655 7 1 0 0.258773 1.095045 0.190974 8 1 0 -0.034349 0.422013 -1.399728 9 6 0 0.702333 -1.004338 0.016800 10 1 0 0.317978 -1.878799 -0.515501 11 1 0 0.651189 -1.229659 1.083955 12 6 0 2.162130 -0.872259 -0.371455 13 1 0 2.706246 -1.796491 -0.180901 14 1 0 2.290143 -0.569174 -1.409488 15 6 0 -1.890207 -0.075822 1.479110 16 1 0 -1.462024 0.752452 2.044191 17 1 0 -1.450820 -1.000420 1.859111 18 1 0 -2.962429 -0.109376 1.670108 19 8 0 -2.199251 -1.003583 -0.733952 20 1 0 -1.986630 -1.817600 -0.276998 21 8 0 2.832220 0.113175 0.449038 22 8 0 2.843296 1.293582 -0.101389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089676 0.000000 3 H 1.769739 1.089978 0.000000 4 H 1.767052 1.089438 1.772216 0.000000 5 C 2.155663 1.521893 2.161884 2.156261 0.000000 6 C 2.728786 2.492612 2.733011 3.448984 1.537358 7 H 3.086062 2.724375 2.510373 3.721380 2.150043 8 H 2.414467 2.638767 2.964154 3.651846 2.139759 9 C 4.133270 3.887192 4.194262 4.717495 2.582146 10 H 4.304564 4.177236 4.723372 4.885902 2.820701 11 H 4.748468 4.268556 4.487938 4.977478 2.861221 12 C 5.101039 5.029323 5.173152 5.977846 3.933254 13 H 6.056832 5.960813 6.169220 6.849805 4.737229 14 H 4.935851 5.095189 5.268881 6.095424 4.216533 15 C 3.450407 2.500574 2.776649 2.717711 1.526701 16 H 3.795007 2.790853 2.623823 3.117177 2.169221 17 H 4.301387 3.462049 3.795675 3.709959 2.179683 18 H 3.695776 2.702664 3.079067 2.462761 2.156634 19 O 2.575636 2.347304 3.311936 2.603903 1.429548 20 H 3.507967 3.179819 4.054664 3.395065 1.962950 21 O 5.614132 5.419590 5.269200 6.406141 4.489985 22 O 5.289425 5.217912 4.899161 6.270373 4.635165 6 7 8 9 10 6 C 0.000000 7 H 1.091618 0.000000 8 H 1.092499 1.751920 0.000000 9 C 1.523011 2.152786 2.140965 0.000000 10 H 2.155048 3.057181 2.489925 1.093506 0.000000 11 H 2.172473 2.521041 3.060500 1.091881 1.758030 12 C 2.543027 2.794526 2.749001 1.516309 2.105889 13 H 3.486551 3.806493 3.730705 2.163853 2.412997 14 H 2.768225 3.075315 2.527016 2.178257 2.530566 15 C 2.539183 2.765563 3.461179 3.117973 3.479265 16 H 2.772552 2.552044 3.742730 3.446893 4.079695 17 H 2.831830 3.177477 3.827498 2.833760 3.088523 18 H 3.480255 3.743609 4.275503 4.118843 4.320743 19 O 2.434325 3.361786 2.676263 2.997135 2.673980 20 H 2.754654 3.707335 3.176129 2.824578 2.317725 21 O 3.068768 2.766459 3.424987 2.443784 3.349583 22 O 3.173085 2.608573 3.275081 3.142948 4.075870 11 12 13 14 15 11 H 0.000000 12 C 2.128119 0.000000 13 H 2.478793 1.089302 0.000000 14 H 3.056086 1.088926 1.785742 0.000000 15 C 2.818897 4.525521 5.181092 5.105166 0.000000 16 H 3.052292 4.648605 5.368670 5.268145 1.090273 17 H 2.252079 4.247971 4.698571 4.986433 1.091944 18 H 3.828426 5.568759 6.197295 6.106131 1.089617 19 O 3.388348 4.378389 4.999847 4.560671 2.419482 20 H 3.025882 4.256149 4.693907 4.596944 2.475279 21 O 2.638791 1.446828 2.014825 2.052697 4.837157 22 O 3.546423 2.286436 3.094133 2.342426 5.174872 16 17 18 19 20 16 H 0.000000 17 H 1.762652 0.000000 18 H 1.770282 1.764835 0.000000 19 O 3.368269 2.698913 2.676108 0.000000 20 H 3.502613 2.349008 2.767930 0.957413 0.000000 21 O 4.625335 4.644656 5.926086 5.287940 5.241788 22 O 4.840674 5.248375 6.230003 5.577130 5.747911 21 22 21 O 0.000000 22 O 1.302480 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 -2.211427 1.463590 -1.571831 2 6 0 -2.348235 1.344894 -0.497312 3 1 0 -1.958119 2.231581 0.002336 4 1 0 -3.415676 1.267881 -0.293569 5 6 0 -1.628372 0.095039 -0.011703 6 6 0 -0.127409 0.227566 -0.316687 7 1 0 0.263912 1.086257 0.232081 8 1 0 -0.023546 0.460785 -1.378937 9 6 0 0.706562 -1.007445 -0.002356 10 1 0 0.323615 -1.865459 -0.561748 11 1 0 0.651110 -1.264161 1.057467 12 6 0 2.167953 -0.865217 -0.380908 13 1 0 2.710628 -1.795149 -0.215659 14 1 0 2.300219 -0.531698 -1.409028 15 6 0 -1.890930 -0.120301 1.476755 16 1 0 -1.464318 0.690539 2.067716 17 1 0 -1.453717 -1.056107 1.830952 18 1 0 -2.963909 -0.158554 1.662544 19 8 0 -2.192087 -0.981984 -0.763936 20 1 0 -1.981854 -1.809335 -0.330426 21 8 0 2.835598 0.094957 0.470929 22 8 0 2.849698 1.291104 -0.044323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9245455 0.7737490 0.7227721 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.0250158770 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.0102719605 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001133 0.000087 -0.000059 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044827643 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001594 0.000000884 0.000006160 2 6 -0.000011666 -0.000008272 -0.000001683 3 1 -0.000002018 -0.000006111 -0.000003603 4 1 0.000004673 0.000008560 -0.000001947 5 6 0.000045133 0.000073751 0.000059160 6 6 -0.000024478 -0.000013633 -0.000009677 7 1 -0.000000568 0.000003867 -0.000005219 8 1 0.000003480 0.000000803 0.000006078 9 6 0.000036073 0.000004715 -0.000012060 10 1 -0.000001496 0.000005775 0.000001768 11 1 -0.000000617 -0.000000917 -0.000002943 12 6 -0.000041953 -0.000032276 -0.000013865 13 1 -0.000004413 0.000006966 0.000003269 14 1 0.000009341 0.000002671 0.000005717 15 6 -0.000005202 -0.000021891 -0.000011964 16 1 -0.000001927 -0.000002597 0.000005401 17 1 -0.000003319 0.000011552 0.000006517 18 1 0.000008363 -0.000001459 0.000004170 19 8 -0.000005686 -0.000072166 -0.000037606 20 1 -0.000021158 0.000021181 -0.000006696 21 8 0.000025127 0.000090358 -0.000030463 22 8 -0.000006095 -0.000071760 0.000039486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090358 RMS 0.000025255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082119 RMS 0.000012215 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= -4.20D-07 DEPred=-2.91D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.27D-02 DXMaxT set to 3.21D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00176 0.00282 0.00350 0.00402 0.00433 Eigenvalues --- 0.00531 0.01018 0.03466 0.03473 0.04462 Eigenvalues --- 0.04773 0.04848 0.04891 0.05409 0.05460 Eigenvalues --- 0.05578 0.05603 0.05673 0.06448 0.07095 Eigenvalues --- 0.08551 0.08723 0.11643 0.12297 0.12497 Eigenvalues --- 0.13786 0.15914 0.15988 0.16001 0.16004 Eigenvalues --- 0.16008 0.16103 0.16159 0.16692 0.17339 Eigenvalues --- 0.21030 0.22103 0.24041 0.26535 0.28442 Eigenvalues --- 0.28989 0.29780 0.30476 0.31778 0.33886 Eigenvalues --- 0.34025 0.34070 0.34140 0.34247 0.34267 Eigenvalues --- 0.34325 0.34336 0.34344 0.34404 0.34523 Eigenvalues --- 0.35055 0.37910 0.40237 0.54311 0.61484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.73086016D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20183 -0.20746 -0.01125 0.01597 0.00092 Iteration 1 RMS(Cart)= 0.00062955 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00001 -0.00002 0.00000 -0.00002 2.05917 R2 2.05976 -0.00001 -0.00001 -0.00001 -0.00003 2.05973 R3 2.05874 -0.00001 -0.00002 0.00000 -0.00002 2.05872 R4 2.87596 0.00000 0.00001 -0.00003 -0.00002 2.87594 R5 2.90518 0.00000 0.00000 0.00001 0.00001 2.90520 R6 2.88505 0.00000 -0.00002 0.00002 0.00000 2.88505 R7 2.70145 0.00007 -0.00001 0.00014 0.00013 2.70158 R8 2.06286 0.00000 -0.00003 0.00002 -0.00001 2.06285 R9 2.06452 -0.00001 -0.00003 0.00000 -0.00003 2.06450 R10 2.87807 0.00001 -0.00003 0.00001 -0.00002 2.87806 R11 2.06643 -0.00001 -0.00002 0.00001 -0.00001 2.06642 R12 2.06336 0.00000 -0.00002 0.00001 -0.00002 2.06334 R13 2.86541 -0.00002 0.00001 -0.00006 -0.00005 2.86536 R14 2.05848 -0.00001 -0.00001 -0.00001 -0.00002 2.05846 R15 2.05777 0.00000 -0.00003 0.00002 -0.00001 2.05776 R16 2.73411 0.00003 -0.00004 0.00003 -0.00001 2.73410 R17 2.06032 0.00000 -0.00002 0.00002 -0.00001 2.06031 R18 2.06348 -0.00001 -0.00001 -0.00002 -0.00003 2.06345 R19 2.05908 -0.00001 -0.00002 0.00000 -0.00002 2.05906 R20 1.80925 -0.00003 -0.00002 -0.00003 -0.00006 1.80919 R21 2.46133 -0.00008 0.00007 -0.00012 -0.00005 2.46128 A1 1.89492 0.00000 -0.00001 -0.00001 -0.00002 1.89490 A2 1.89139 0.00000 0.00000 0.00000 0.00000 1.89139 A3 1.92273 0.00000 0.00001 -0.00001 0.00000 1.92273 A4 1.89913 0.00000 0.00001 -0.00001 0.00000 1.89913 A5 1.93106 0.00000 0.00002 -0.00005 -0.00003 1.93103 A6 1.92381 0.00001 -0.00002 0.00008 0.00006 1.92386 A7 1.90468 0.00000 0.00000 -0.00003 -0.00003 1.90465 A8 1.92365 0.00000 0.00000 0.00002 0.00002 1.92367 A9 1.83828 0.00000 0.00006 -0.00014 -0.00008 1.83820 A10 1.95355 0.00001 -0.00002 0.00012 0.00010 1.95365 A11 1.92362 0.00000 -0.00003 -0.00001 -0.00004 1.92358 A12 1.91659 0.00000 -0.00001 0.00003 0.00002 1.91661 A13 1.89449 0.00000 -0.00001 0.00002 0.00001 1.89450 A14 1.87980 0.00000 0.00000 -0.00002 -0.00002 1.87978 A15 2.00840 0.00001 -0.00003 0.00004 0.00001 2.00842 A16 1.86167 0.00000 0.00001 -0.00006 -0.00005 1.86162 A17 1.91540 0.00000 0.00001 0.00002 0.00002 1.91542 A18 1.89834 -0.00001 0.00003 -0.00001 0.00001 1.89836 A19 1.91657 -0.00001 -0.00004 -0.00003 -0.00007 1.91650 A20 1.94247 0.00000 -0.00001 -0.00002 -0.00003 1.94244 A21 1.98249 0.00002 0.00010 0.00007 0.00017 1.98266 A22 1.86949 0.00000 0.00001 -0.00002 0.00000 1.86949 A23 1.85814 0.00000 -0.00007 -0.00001 -0.00008 1.85806 A24 1.88949 -0.00001 0.00000 0.00000 0.00000 1.88948 A25 1.94142 0.00000 -0.00005 -0.00004 -0.00009 1.94133 A26 1.96222 0.00001 -0.00003 0.00005 0.00003 1.96225 A27 1.93907 0.00001 0.00013 0.00005 0.00017 1.93924 A28 1.92217 0.00000 -0.00001 0.00001 0.00000 1.92217 A29 1.82073 0.00000 -0.00006 -0.00006 -0.00011 1.82062 A30 1.87190 -0.00001 0.00002 -0.00002 0.00000 1.87189 A31 1.93506 0.00000 -0.00002 0.00002 0.00000 1.93506 A32 1.94794 0.00001 0.00000 0.00005 0.00005 1.94799 A33 1.91829 0.00000 0.00001 0.00003 0.00004 1.91833 A34 1.88060 -0.00001 0.00000 -0.00005 -0.00005 1.88055 A35 1.89547 -0.00001 0.00000 -0.00004 -0.00004 1.89543 A36 1.88482 -0.00001 0.00001 -0.00002 -0.00001 1.88481 A37 1.90308 0.00001 0.00003 0.00000 0.00003 1.90311 A38 1.96227 0.00001 -0.00002 -0.00003 -0.00005 1.96222 D1 1.05094 -0.00001 -0.00002 0.00000 -0.00002 1.05092 D2 -3.08028 0.00000 -0.00004 0.00014 0.00009 -3.08018 D3 -1.01402 0.00000 -0.00002 0.00010 0.00009 -1.01393 D4 -1.04447 0.00000 -0.00002 0.00005 0.00002 -1.04445 D5 1.10750 0.00001 -0.00005 0.00019 0.00014 1.10764 D6 -3.10943 0.00000 -0.00002 0.00016 0.00013 -3.10930 D7 3.13735 0.00000 -0.00003 0.00004 0.00000 3.13736 D8 -0.99387 0.00000 -0.00006 0.00018 0.00012 -0.99375 D9 1.07239 0.00000 -0.00003 0.00014 0.00011 1.07251 D10 1.08239 0.00000 -0.00037 -0.00014 -0.00050 1.08189 D11 -0.92697 0.00000 -0.00037 -0.00007 -0.00044 -0.92741 D12 -3.04720 0.00000 -0.00039 -0.00007 -0.00045 -3.04765 D13 -1.05169 0.00000 -0.00036 -0.00022 -0.00057 -1.05226 D14 -3.06104 0.00000 -0.00036 -0.00015 -0.00051 -3.06155 D15 1.10191 0.00000 -0.00038 -0.00014 -0.00052 1.10139 D16 3.09309 -0.00001 -0.00031 -0.00033 -0.00064 3.09245 D17 1.08373 0.00000 -0.00031 -0.00026 -0.00058 1.08315 D18 -1.03650 0.00000 -0.00033 -0.00026 -0.00059 -1.03709 D19 -1.12779 0.00000 -0.00004 0.00015 0.00011 -1.12768 D20 3.05872 0.00000 -0.00003 0.00016 0.00014 3.05886 D21 0.96799 0.00000 -0.00004 0.00013 0.00009 0.96808 D22 0.99541 0.00000 -0.00005 0.00020 0.00016 0.99557 D23 -1.10126 0.00000 -0.00004 0.00021 0.00018 -1.10108 D24 3.09119 0.00000 -0.00005 0.00018 0.00013 3.09132 D25 3.13782 0.00000 -0.00011 0.00029 0.00019 3.13801 D26 1.04115 0.00000 -0.00010 0.00031 0.00021 1.04136 D27 -1.04958 0.00000 -0.00011 0.00027 0.00016 -1.04942 D28 -2.84475 0.00001 0.00053 0.00110 0.00163 -2.84312 D29 1.38624 0.00001 0.00051 0.00123 0.00173 1.38797 D30 -0.77376 0.00001 0.00056 0.00106 0.00162 -0.77214 D31 1.01213 0.00000 -0.00041 -0.00020 -0.00062 1.01151 D32 -1.05491 0.00000 -0.00040 -0.00015 -0.00055 -1.05546 D33 3.09043 0.00000 -0.00046 -0.00019 -0.00065 3.08978 D34 -3.12861 0.00000 -0.00045 -0.00013 -0.00057 -3.12918 D35 1.08754 0.00000 -0.00043 -0.00008 -0.00051 1.08703 D36 -1.05030 0.00000 -0.00049 -0.00012 -0.00061 -1.05091 D37 -1.09801 0.00000 -0.00042 -0.00020 -0.00061 -1.09862 D38 3.11813 0.00000 -0.00040 -0.00015 -0.00055 3.11759 D39 0.98029 0.00000 -0.00046 -0.00019 -0.00065 0.97964 D40 -3.06078 0.00000 -0.00005 -0.00007 -0.00012 -3.06091 D41 -0.89578 0.00000 -0.00012 -0.00005 -0.00017 -0.89595 D42 1.20227 0.00000 -0.00003 -0.00001 -0.00004 1.20223 D43 -0.94936 0.00000 -0.00008 -0.00007 -0.00016 -0.94951 D44 1.21565 0.00000 -0.00015 -0.00005 -0.00020 1.21544 D45 -2.96949 0.00000 -0.00006 -0.00001 -0.00007 -2.96956 D46 1.05557 0.00000 -0.00010 -0.00010 -0.00020 1.05537 D47 -3.06261 0.00000 -0.00017 -0.00008 -0.00025 -3.06286 D48 -0.96456 0.00000 -0.00008 -0.00004 -0.00012 -0.96468 D49 -1.63808 0.00000 0.00074 0.00101 0.00174 -1.63633 D50 2.55166 0.00000 0.00076 0.00106 0.00183 2.55349 D51 0.51272 0.00001 0.00079 0.00109 0.00188 0.51460 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-5.476306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.223482 1.417451 -1.613489 2 6 0 -2.356203 1.330188 -0.535460 3 1 0 -1.964964 2.231406 -0.063486 4 1 0 -3.422811 1.258430 -0.325570 5 6 0 -1.633462 0.095653 -0.016136 6 6 0 -0.133762 0.220359 -0.330519 7 1 0 0.258740 1.095359 0.190954 8 1 0 -0.034078 0.421977 -1.399602 9 6 0 0.702594 -1.004009 0.017288 10 1 0 0.317996 -1.878701 -0.514446 11 1 0 0.651747 -1.228780 1.084564 12 6 0 2.162267 -0.872408 -0.371487 13 1 0 2.706225 -1.796614 -0.180417 14 1 0 2.290043 -0.570117 -1.409774 15 6 0 -1.890406 -0.076281 1.478933 16 1 0 -1.462483 0.751887 2.044360 17 1 0 -1.450964 -1.000889 1.858805 18 1 0 -2.962649 -0.110039 1.669723 19 8 0 -2.199034 -1.003343 -0.734561 20 1 0 -1.987784 -1.817395 -0.277094 21 8 0 2.832980 0.113377 0.448068 22 8 0 2.842295 1.293828 -0.102239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089668 0.000000 3 H 1.769706 1.089964 0.000000 4 H 1.767035 1.089429 1.772199 0.000000 5 C 2.155646 1.521883 2.161845 2.156287 0.000000 6 C 2.728731 2.492582 2.732932 3.448980 1.537365 7 H 3.085642 2.724106 2.510020 3.721184 2.150053 8 H 2.414582 2.638911 2.964381 3.651946 2.139742 9 C 4.133379 3.887190 4.194079 4.717537 2.582156 10 H 4.304838 4.177170 4.723161 4.885787 2.820386 11 H 4.748575 4.268554 4.487547 4.977622 2.861441 12 C 5.101060 5.029402 5.173254 5.977933 3.933316 13 H 6.056890 5.960799 6.169167 6.849777 4.737145 14 H 4.935973 5.095408 5.269354 6.095554 4.216558 15 C 3.450398 2.500580 2.776696 2.717711 1.526700 16 H 3.794990 2.790813 2.623829 3.117056 2.169221 17 H 4.301392 3.462063 3.795673 3.710013 2.179705 18 H 3.695819 2.702751 3.079246 2.462855 2.156657 19 O 2.575530 2.347277 3.311907 2.603944 1.429615 20 H 3.507953 3.179585 4.054496 3.394459 1.963007 21 O 5.614128 5.419924 5.269535 6.406606 4.490535 22 O 5.287840 5.216645 4.897988 6.269186 4.634160 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.092486 1.751872 0.000000 9 C 1.523003 2.152792 2.140958 0.000000 10 H 2.154987 3.057145 2.490096 1.093500 0.000000 11 H 2.172438 2.520836 3.060463 1.091872 1.758016 12 C 2.543141 2.794970 2.748888 1.516281 2.105801 13 H 3.486579 3.806784 3.730659 2.163758 2.412871 14 H 2.768478 3.076090 2.527032 2.178247 2.530410 15 C 2.539274 2.765946 3.461240 3.117809 3.478407 16 H 2.772738 2.552586 3.743001 3.446702 4.078920 17 H 2.831892 3.177904 3.827445 2.833551 3.087409 18 H 3.480336 3.743940 4.275550 4.118705 4.319884 19 O 2.434347 3.361812 2.675976 2.997452 2.673975 20 H 2.755485 3.708109 3.176756 2.826021 2.318775 21 O 3.069072 2.767148 3.424784 2.443905 3.349620 22 O 3.171965 2.607702 3.273652 3.142079 4.075161 11 12 13 14 15 11 H 0.000000 12 C 2.128086 0.000000 13 H 2.478607 1.089291 0.000000 14 H 3.056070 1.088920 1.785727 0.000000 15 C 2.818922 4.525707 5.180927 5.105355 0.000000 16 H 3.051921 4.649028 5.368670 5.268793 1.090270 17 H 2.252283 4.248076 4.698279 4.986412 1.091930 18 H 3.828558 5.568887 6.197071 6.106205 1.089608 19 O 3.389246 4.378345 4.999791 4.560198 2.419556 20 H 3.027822 4.257327 4.695051 4.597659 2.474791 21 O 2.638994 1.446824 2.014728 2.052686 4.838288 22 O 3.545497 2.286375 3.094424 2.342844 5.174530 16 17 18 19 20 16 H 0.000000 17 H 1.762609 0.000000 18 H 1.770245 1.764810 0.000000 19 O 3.368344 2.699103 2.676132 0.000000 20 H 3.502328 2.348812 2.766861 0.957383 0.000000 21 O 4.626753 4.645853 5.927198 5.288368 5.243426 22 O 4.840733 5.248190 6.229612 5.576004 5.748038 21 22 21 O 0.000000 22 O 1.302454 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 -2.210965 1.464803 -1.570835 2 6 0 -2.348044 1.345234 -0.496457 3 1 0 -1.958012 2.231492 0.003987 4 1 0 -3.415533 1.268115 -0.293046 5 6 0 -1.628301 0.094995 -0.011689 6 6 0 -0.127267 0.227808 -0.316236 7 1 0 0.263810 1.086369 0.232900 8 1 0 -0.023176 0.461439 -1.378359 9 6 0 0.706780 -1.007203 -0.002149 10 1 0 0.323648 -1.865153 -0.561500 11 1 0 0.651515 -1.263964 1.057664 12 6 0 2.168088 -0.865222 -0.381004 13 1 0 2.710588 -1.795235 -0.215701 14 1 0 2.300223 -0.531916 -1.409203 15 6 0 -1.891325 -0.121656 1.476496 16 1 0 -1.465037 0.688740 2.068295 17 1 0 -1.454092 -1.057664 1.830088 18 1 0 -2.964344 -0.160212 1.661938 19 8 0 -2.191829 -0.981379 -0.765116 20 1 0 -1.983013 -1.809020 -0.331538 21 8 0 2.836270 0.094856 0.470513 22 8 0 2.848659 1.291332 -0.043955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9245731 0.7737925 0.7227985 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.0283754778 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.0136314344 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000019 -0.000025 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044827735 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000731 -0.000000269 0.000000644 2 6 -0.000005891 0.000002881 0.000002723 3 1 -0.000000971 0.000005369 -0.000000363 4 1 0.000000782 0.000004210 0.000000448 5 6 0.000024129 0.000052482 0.000033264 6 6 -0.000024353 -0.000012736 0.000000384 7 1 -0.000001039 0.000004035 -0.000000632 8 1 -0.000000421 0.000001929 -0.000001170 9 6 0.000018426 0.000000961 -0.000008666 10 1 -0.000007130 0.000000628 0.000001817 11 1 -0.000001275 -0.000003136 0.000002293 12 6 -0.000028330 -0.000027602 -0.000012204 13 1 0.000001701 0.000002971 -0.000000145 14 1 0.000006329 0.000004498 -0.000001517 15 6 0.000002267 -0.000016218 -0.000017019 16 1 0.000001020 0.000000488 0.000002848 17 1 0.000002148 0.000000752 0.000005313 18 1 0.000000100 0.000000614 0.000000347 19 8 0.000004537 -0.000041420 -0.000024390 20 1 -0.000007820 -0.000002005 0.000003660 21 8 0.000014297 0.000069028 -0.000014145 22 8 0.000002223 -0.000047461 0.000026510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069028 RMS 0.000016849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054541 RMS 0.000008424 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.21D-08 DEPred=-5.48D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 4.97D-03 DXMaxT set to 3.21D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00173 0.00275 0.00345 0.00396 0.00435 Eigenvalues --- 0.00473 0.00983 0.03467 0.03492 0.04409 Eigenvalues --- 0.04772 0.04831 0.04883 0.05385 0.05462 Eigenvalues --- 0.05576 0.05598 0.05673 0.06701 0.07261 Eigenvalues --- 0.08581 0.08739 0.11612 0.12302 0.12491 Eigenvalues --- 0.13727 0.15871 0.15990 0.15998 0.16005 Eigenvalues --- 0.16016 0.16098 0.16220 0.16707 0.17371 Eigenvalues --- 0.21037 0.22065 0.23990 0.26755 0.28399 Eigenvalues --- 0.28946 0.29856 0.30241 0.31929 0.33884 Eigenvalues --- 0.34023 0.34064 0.34135 0.34229 0.34273 Eigenvalues --- 0.34312 0.34336 0.34345 0.34457 0.34520 Eigenvalues --- 0.36027 0.37797 0.38873 0.53443 0.58497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.43741947D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36482 -0.25836 -0.21485 0.09756 0.01082 Iteration 1 RMS(Cart)= 0.00028020 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 -0.00001 0.00001 -0.00001 2.05917 R2 2.05973 0.00000 -0.00002 0.00002 0.00000 2.05974 R3 2.05872 0.00000 -0.00002 0.00001 -0.00001 2.05871 R4 2.87594 0.00001 0.00004 -0.00002 0.00001 2.87596 R5 2.90520 -0.00002 -0.00001 -0.00007 -0.00008 2.90512 R6 2.88505 -0.00001 0.00002 -0.00008 -0.00007 2.88498 R7 2.70158 0.00005 0.00007 0.00010 0.00017 2.70175 R8 2.06285 0.00000 -0.00001 0.00002 0.00000 2.06285 R9 2.06450 0.00000 -0.00002 0.00001 -0.00001 2.06449 R10 2.87806 0.00001 0.00000 -0.00001 0.00000 2.87805 R11 2.06642 0.00000 -0.00001 0.00001 0.00000 2.06641 R12 2.06334 0.00000 -0.00002 0.00002 0.00000 2.06334 R13 2.86536 0.00000 -0.00003 -0.00001 -0.00004 2.86532 R14 2.05846 0.00000 -0.00002 0.00000 -0.00001 2.05845 R15 2.05776 0.00000 -0.00001 0.00001 0.00000 2.05776 R16 2.73410 0.00003 -0.00001 0.00011 0.00010 2.73420 R17 2.06031 0.00000 -0.00001 0.00002 0.00000 2.06032 R18 2.06345 0.00000 -0.00002 0.00001 -0.00001 2.06344 R19 2.05906 0.00000 -0.00002 0.00002 0.00000 2.05906 R20 1.80919 0.00000 -0.00003 0.00002 -0.00002 1.80918 R21 2.46128 -0.00005 -0.00006 -0.00002 -0.00008 2.46120 A1 1.89490 0.00000 -0.00003 0.00001 -0.00002 1.89488 A2 1.89139 0.00000 -0.00002 0.00001 -0.00001 1.89138 A3 1.92273 0.00000 0.00001 -0.00004 -0.00004 1.92269 A4 1.89913 0.00000 -0.00001 0.00000 -0.00001 1.89912 A5 1.93103 0.00001 0.00001 0.00002 0.00003 1.93106 A6 1.92386 0.00001 0.00003 0.00001 0.00005 1.92391 A7 1.90465 0.00000 -0.00001 0.00004 0.00003 1.90468 A8 1.92367 0.00000 0.00004 0.00001 0.00006 1.92373 A9 1.83820 0.00001 0.00002 0.00002 0.00004 1.83824 A10 1.95365 0.00000 0.00002 0.00003 0.00005 1.95370 A11 1.92358 -0.00001 -0.00007 -0.00006 -0.00013 1.92345 A12 1.91661 0.00000 -0.00001 -0.00004 -0.00005 1.91657 A13 1.89450 0.00000 -0.00001 0.00003 0.00002 1.89452 A14 1.87978 0.00000 0.00000 -0.00002 -0.00002 1.87976 A15 2.00842 0.00000 0.00002 -0.00006 -0.00004 2.00838 A16 1.86162 0.00000 -0.00003 0.00000 -0.00002 1.86159 A17 1.91542 0.00000 0.00003 0.00003 0.00006 1.91548 A18 1.89836 0.00000 0.00000 0.00001 0.00001 1.89836 A19 1.91650 -0.00001 -0.00003 -0.00008 -0.00011 1.91640 A20 1.94244 0.00000 -0.00002 0.00001 -0.00001 1.94243 A21 1.98266 0.00001 0.00009 0.00005 0.00014 1.98280 A22 1.86949 0.00000 -0.00001 -0.00003 -0.00004 1.86944 A23 1.85806 0.00000 -0.00003 0.00005 0.00002 1.85808 A24 1.88948 0.00000 0.00000 0.00000 0.00000 1.88948 A25 1.94133 0.00000 -0.00003 -0.00002 -0.00005 1.94128 A26 1.96225 0.00001 0.00002 0.00006 0.00008 1.96233 A27 1.93924 0.00000 0.00007 0.00004 0.00011 1.93936 A28 1.92217 0.00000 0.00000 0.00000 0.00000 1.92217 A29 1.82062 0.00000 -0.00005 -0.00006 -0.00011 1.82050 A30 1.87189 -0.00001 -0.00001 -0.00003 -0.00004 1.87186 A31 1.93506 0.00000 0.00000 -0.00002 -0.00002 1.93505 A32 1.94799 0.00001 0.00005 0.00001 0.00006 1.94805 A33 1.91833 0.00000 0.00002 -0.00001 0.00000 1.91833 A34 1.88055 0.00000 -0.00003 -0.00001 -0.00004 1.88051 A35 1.89543 0.00000 -0.00002 -0.00001 -0.00003 1.89540 A36 1.88481 0.00000 -0.00002 0.00004 0.00003 1.88484 A37 1.90311 0.00000 0.00007 -0.00008 0.00000 1.90311 A38 1.96222 0.00001 -0.00001 0.00004 0.00003 1.96224 D1 1.05092 0.00000 0.00000 0.00019 0.00019 1.05111 D2 -3.08018 0.00000 0.00005 0.00026 0.00031 -3.07988 D3 -1.01393 0.00000 0.00007 0.00023 0.00031 -1.01363 D4 -1.04445 0.00000 0.00002 0.00020 0.00022 -1.04423 D5 1.10764 0.00000 0.00007 0.00027 0.00034 1.10798 D6 -3.10930 0.00000 0.00009 0.00024 0.00034 -3.10896 D7 3.13736 0.00000 0.00000 0.00018 0.00019 3.13754 D8 -0.99375 0.00000 0.00006 0.00025 0.00031 -0.99344 D9 1.07251 0.00000 0.00008 0.00022 0.00030 1.07281 D10 1.08189 0.00000 -0.00023 0.00029 0.00006 1.08194 D11 -0.92741 0.00000 -0.00019 0.00028 0.00009 -0.92732 D12 -3.04765 0.00000 -0.00020 0.00032 0.00012 -3.04753 D13 -1.05226 0.00000 -0.00030 0.00023 -0.00007 -1.05233 D14 -3.06155 0.00000 -0.00026 0.00022 -0.00004 -3.06159 D15 1.10139 0.00000 -0.00026 0.00025 -0.00001 1.10138 D16 3.09245 0.00000 -0.00026 0.00030 0.00005 3.09250 D17 1.08315 0.00000 -0.00022 0.00029 0.00008 1.08323 D18 -1.03709 0.00001 -0.00022 0.00033 0.00011 -1.03698 D19 -1.12768 0.00000 0.00011 0.00006 0.00016 -1.12752 D20 3.05886 0.00000 0.00012 0.00007 0.00019 3.05905 D21 0.96808 0.00000 0.00009 0.00002 0.00012 0.96819 D22 0.99557 0.00001 0.00015 0.00013 0.00028 0.99585 D23 -1.10108 0.00001 0.00015 0.00015 0.00030 -1.10078 D24 3.09132 0.00000 0.00013 0.00010 0.00023 3.09156 D25 3.13801 0.00000 0.00006 0.00005 0.00011 3.13812 D26 1.04136 0.00000 0.00007 0.00006 0.00013 1.04149 D27 -1.04942 -0.00001 0.00005 0.00001 0.00006 -1.04936 D28 -2.84312 0.00000 0.00062 0.00065 0.00127 -2.84185 D29 1.38797 0.00000 0.00066 0.00062 0.00128 1.38925 D30 -0.77214 0.00001 0.00068 0.00066 0.00134 -0.77080 D31 1.01151 0.00000 -0.00025 -0.00010 -0.00035 1.01116 D32 -1.05546 0.00000 -0.00020 -0.00002 -0.00022 -1.05568 D33 3.08978 0.00000 -0.00025 -0.00006 -0.00031 3.08947 D34 -3.12918 0.00000 -0.00023 -0.00008 -0.00031 -3.12949 D35 1.08703 0.00000 -0.00019 0.00001 -0.00018 1.08685 D36 -1.05091 0.00000 -0.00024 -0.00003 -0.00027 -1.05118 D37 -1.09862 0.00000 -0.00025 -0.00005 -0.00030 -1.09892 D38 3.11759 0.00000 -0.00021 0.00003 -0.00017 3.11741 D39 0.97964 0.00000 -0.00026 -0.00001 -0.00026 0.97938 D40 -3.06091 0.00000 -0.00004 0.00017 0.00012 -3.06078 D41 -0.89595 0.00000 -0.00005 0.00019 0.00014 -0.89581 D42 1.20223 0.00000 0.00000 0.00023 0.00022 1.20245 D43 -0.94951 0.00000 -0.00005 0.00013 0.00008 -0.94943 D44 1.21544 0.00000 -0.00006 0.00016 0.00010 1.21554 D45 -2.96956 0.00000 -0.00001 0.00020 0.00019 -2.96938 D46 1.05537 0.00000 -0.00008 0.00012 0.00004 1.05541 D47 -3.06286 0.00000 -0.00009 0.00015 0.00006 -3.06280 D48 -0.96468 0.00000 -0.00004 0.00018 0.00014 -0.96453 D49 -1.63633 0.00000 0.00071 -0.00001 0.00070 -1.63563 D50 2.55349 0.00000 0.00074 0.00004 0.00077 2.55426 D51 0.51460 0.00000 0.00077 0.00008 0.00084 0.51544 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.655148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -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) 1.5374 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5267 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4296 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0925 -DE/DX = 0.0 ! ! R10 R(6,9) 1.523 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0919 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5163 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4468 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0903 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0919 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0896 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9574 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3025 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.5697 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3684 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1643 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.812 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6398 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.2293 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.1282 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.2182 -DE/DX = 0.0 ! ! A9 A(2,5,19) 105.3213 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.936 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.213 -DE/DX = 0.0 ! ! A12 A(15,5,19) 109.8137 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.5471 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7036 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.0737 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6628 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7457 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.7678 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8076 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.2934 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.5982 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.1137 -DE/DX = 0.0 ! ! A23 A(10,9,12) 106.4589 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2594 -DE/DX = 0.0 ! ! A25 A(9,12,13) 111.23 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.4286 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.1104 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.1323 -DE/DX = 0.0 ! ! A29 A(13,12,21) 104.3136 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.2517 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.871 -DE/DX = 0.0 ! ! A32 A(5,15,17) 111.6116 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9122 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.7477 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.6002 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9918 -DE/DX = 0.0 ! ! A37 A(5,19,20) 109.0401 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.4268 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 60.2132 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -176.4816 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -58.0941 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -59.8423 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 63.4629 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -178.1496 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 179.7574 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -56.9374 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 61.4501 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 61.9877 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -53.1365 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -174.6174 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -60.2899 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -175.414 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 63.105 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.1843 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.0602 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.4208 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.6113 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.2597 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.4668 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.0417 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -63.0873 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.1198 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 179.7946 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 59.6655 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -60.1273 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -162.8989 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 79.5249 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -44.2403 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.9553 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.4736 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 177.0313 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.2888 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 62.2823 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -60.2128 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -62.9465 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 178.6245 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 56.1294 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) -175.377 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) -51.3343 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) 68.8827 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) -54.4031 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) 69.6396 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) -170.1434 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 60.4684 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -175.4889 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) -55.2719 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) -93.755 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 146.304 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) 29.4844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.223482 1.417451 -1.613489 2 6 0 -2.356203 1.330188 -0.535460 3 1 0 -1.964964 2.231406 -0.063486 4 1 0 -3.422811 1.258430 -0.325570 5 6 0 -1.633462 0.095653 -0.016136 6 6 0 -0.133762 0.220359 -0.330519 7 1 0 0.258740 1.095359 0.190954 8 1 0 -0.034078 0.421977 -1.399602 9 6 0 0.702594 -1.004009 0.017288 10 1 0 0.317996 -1.878701 -0.514446 11 1 0 0.651747 -1.228780 1.084564 12 6 0 2.162267 -0.872408 -0.371487 13 1 0 2.706225 -1.796614 -0.180417 14 1 0 2.290043 -0.570117 -1.409774 15 6 0 -1.890406 -0.076281 1.478933 16 1 0 -1.462483 0.751887 2.044360 17 1 0 -1.450964 -1.000889 1.858805 18 1 0 -2.962649 -0.110039 1.669723 19 8 0 -2.199034 -1.003343 -0.734561 20 1 0 -1.987784 -1.817395 -0.277094 21 8 0 2.832980 0.113377 0.448068 22 8 0 2.842295 1.293828 -0.102239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089668 0.000000 3 H 1.769706 1.089964 0.000000 4 H 1.767035 1.089429 1.772199 0.000000 5 C 2.155646 1.521883 2.161845 2.156287 0.000000 6 C 2.728731 2.492582 2.732932 3.448980 1.537365 7 H 3.085642 2.724106 2.510020 3.721184 2.150053 8 H 2.414582 2.638911 2.964381 3.651946 2.139742 9 C 4.133379 3.887190 4.194079 4.717537 2.582156 10 H 4.304838 4.177170 4.723161 4.885787 2.820386 11 H 4.748575 4.268554 4.487547 4.977622 2.861441 12 C 5.101060 5.029402 5.173254 5.977933 3.933316 13 H 6.056890 5.960799 6.169167 6.849777 4.737145 14 H 4.935973 5.095408 5.269354 6.095554 4.216558 15 C 3.450398 2.500580 2.776696 2.717711 1.526700 16 H 3.794990 2.790813 2.623829 3.117056 2.169221 17 H 4.301392 3.462063 3.795673 3.710013 2.179705 18 H 3.695819 2.702751 3.079246 2.462855 2.156657 19 O 2.575530 2.347277 3.311907 2.603944 1.429615 20 H 3.507953 3.179585 4.054496 3.394459 1.963007 21 O 5.614128 5.419924 5.269535 6.406606 4.490535 22 O 5.287840 5.216645 4.897988 6.269186 4.634160 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.092486 1.751872 0.000000 9 C 1.523003 2.152792 2.140958 0.000000 10 H 2.154987 3.057145 2.490096 1.093500 0.000000 11 H 2.172438 2.520836 3.060463 1.091872 1.758016 12 C 2.543141 2.794970 2.748888 1.516281 2.105801 13 H 3.486579 3.806784 3.730659 2.163758 2.412871 14 H 2.768478 3.076090 2.527032 2.178247 2.530410 15 C 2.539274 2.765946 3.461240 3.117809 3.478407 16 H 2.772738 2.552586 3.743001 3.446702 4.078920 17 H 2.831892 3.177904 3.827445 2.833551 3.087409 18 H 3.480336 3.743940 4.275550 4.118705 4.319884 19 O 2.434347 3.361812 2.675976 2.997452 2.673975 20 H 2.755485 3.708109 3.176756 2.826021 2.318775 21 O 3.069072 2.767148 3.424784 2.443905 3.349620 22 O 3.171965 2.607702 3.273652 3.142079 4.075161 11 12 13 14 15 11 H 0.000000 12 C 2.128086 0.000000 13 H 2.478607 1.089291 0.000000 14 H 3.056070 1.088920 1.785727 0.000000 15 C 2.818922 4.525707 5.180927 5.105355 0.000000 16 H 3.051921 4.649028 5.368670 5.268793 1.090270 17 H 2.252283 4.248076 4.698279 4.986412 1.091930 18 H 3.828558 5.568887 6.197071 6.106205 1.089608 19 O 3.389246 4.378345 4.999791 4.560198 2.419556 20 H 3.027822 4.257327 4.695051 4.597659 2.474791 21 O 2.638994 1.446824 2.014728 2.052686 4.838288 22 O 3.545497 2.286375 3.094424 2.342844 5.174530 16 17 18 19 20 16 H 0.000000 17 H 1.762609 0.000000 18 H 1.770245 1.764810 0.000000 19 O 3.368344 2.699103 2.676132 0.000000 20 H 3.502328 2.348812 2.766861 0.957383 0.000000 21 O 4.626753 4.645853 5.927198 5.288368 5.243426 22 O 4.840733 5.248190 6.229612 5.576004 5.748038 21 22 21 O 0.000000 22 O 1.302454 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 -2.210965 1.464803 -1.570835 2 6 0 -2.348044 1.345234 -0.496457 3 1 0 -1.958012 2.231492 0.003987 4 1 0 -3.415533 1.268115 -0.293046 5 6 0 -1.628301 0.094995 -0.011689 6 6 0 -0.127267 0.227808 -0.316236 7 1 0 0.263810 1.086369 0.232900 8 1 0 -0.023176 0.461439 -1.378359 9 6 0 0.706780 -1.007203 -0.002149 10 1 0 0.323648 -1.865153 -0.561500 11 1 0 0.651515 -1.263964 1.057664 12 6 0 2.168088 -0.865222 -0.381004 13 1 0 2.710588 -1.795235 -0.215701 14 1 0 2.300223 -0.531916 -1.409203 15 6 0 -1.891325 -0.121656 1.476496 16 1 0 -1.465037 0.688740 2.068295 17 1 0 -1.454092 -1.057664 1.830088 18 1 0 -2.964344 -0.160212 1.661938 19 8 0 -2.191829 -0.981379 -0.765116 20 1 0 -1.983013 -1.809020 -0.331538 21 8 0 2.836270 0.094856 0.470513 22 8 0 2.848659 1.291332 -0.043955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9245731 0.7737925 0.7227985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37530 -19.32248 -19.25354 -10.35494 -10.34962 Alpha occ. eigenvalues -- -10.30363 -10.28574 -10.28133 -10.27186 -1.30872 Alpha occ. eigenvalues -- -1.13140 -0.99204 -0.91267 -0.86794 -0.79822 Alpha occ. eigenvalues -- -0.78270 -0.71458 -0.66904 -0.62435 -0.61538 Alpha occ. eigenvalues -- -0.58927 -0.58638 -0.55158 -0.54341 -0.53235 Alpha occ. eigenvalues -- -0.50517 -0.49318 -0.47300 -0.46862 -0.46143 Alpha occ. eigenvalues -- -0.44668 -0.43613 -0.43019 -0.40379 -0.37074 Alpha occ. eigenvalues -- -0.36836 -0.35679 Alpha virt. eigenvalues -- 0.02531 0.03342 0.03758 0.04351 0.05102 Alpha virt. eigenvalues -- 0.05188 0.05571 0.06406 0.06519 0.07280 Alpha virt. eigenvalues -- 0.07888 0.08402 0.09448 0.09858 0.10717 Alpha virt. eigenvalues -- 0.10789 0.11310 0.11831 0.12036 0.12685 Alpha virt. eigenvalues -- 0.13034 0.13286 0.13447 0.13786 0.13999 Alpha virt. eigenvalues -- 0.14649 0.15044 0.15518 0.16032 0.16585 Alpha virt. eigenvalues -- 0.16718 0.17475 0.18186 0.18648 0.19384 Alpha virt. eigenvalues -- 0.19814 0.20035 0.20738 0.21214 0.21589 Alpha virt. eigenvalues -- 0.22290 0.22974 0.23202 0.23678 0.23791 Alpha virt. eigenvalues -- 0.24209 0.24723 0.25488 0.25784 0.25974 Alpha virt. eigenvalues -- 0.27036 0.27169 0.27519 0.28095 0.28572 Alpha virt. eigenvalues -- 0.28778 0.29694 0.30013 0.30085 0.30940 Alpha virt. eigenvalues -- 0.31222 0.31350 0.32335 0.32771 0.33093 Alpha virt. eigenvalues -- 0.33759 0.34255 0.34920 0.35310 0.35852 Alpha virt. eigenvalues -- 0.36217 0.36502 0.37150 0.37373 0.37669 Alpha virt. eigenvalues -- 0.38274 0.38400 0.38699 0.39252 0.39896 Alpha virt. eigenvalues -- 0.40004 0.40927 0.41263 0.41602 0.41685 Alpha virt. eigenvalues -- 0.42120 0.42791 0.43261 0.43715 0.44434 Alpha virt. eigenvalues -- 0.44643 0.44827 0.45334 0.45747 0.46471 Alpha virt. eigenvalues -- 0.46866 0.47128 0.47826 0.48337 0.48796 Alpha virt. eigenvalues -- 0.49319 0.49710 0.49837 0.50259 0.50676 Alpha virt. eigenvalues -- 0.51704 0.52465 0.52858 0.53276 0.53994 Alpha virt. eigenvalues -- 0.54407 0.54579 0.55173 0.55608 0.56586 Alpha virt. eigenvalues -- 0.57269 0.57535 0.57714 0.57906 0.58401 Alpha virt. eigenvalues -- 0.59396 0.59835 0.60864 0.61075 0.61648 Alpha virt. eigenvalues -- 0.61795 0.62388 0.63258 0.63824 0.64396 Alpha virt. eigenvalues -- 0.64824 0.65786 0.66167 0.67357 0.68036 Alpha virt. eigenvalues -- 0.68474 0.69843 0.70088 0.71029 0.71709 Alpha virt. eigenvalues -- 0.72187 0.73463 0.73647 0.74129 0.74983 Alpha virt. eigenvalues -- 0.75187 0.75758 0.76699 0.77478 0.78510 Alpha virt. eigenvalues -- 0.78781 0.79271 0.79876 0.80179 0.81187 Alpha virt. eigenvalues -- 0.81816 0.82141 0.82445 0.82653 0.83138 Alpha virt. eigenvalues -- 0.84060 0.84673 0.84933 0.85437 0.86628 Alpha virt. eigenvalues -- 0.87597 0.87951 0.88194 0.88978 0.89118 Alpha virt. eigenvalues -- 0.89329 0.90492 0.91268 0.91602 0.92609 Alpha virt. eigenvalues -- 0.93265 0.93409 0.94019 0.94273 0.95074 Alpha virt. eigenvalues -- 0.96104 0.96753 0.97150 0.97437 0.97770 Alpha virt. eigenvalues -- 0.98964 0.99383 0.99762 1.00032 1.01172 Alpha virt. eigenvalues -- 1.01868 1.02431 1.03149 1.03569 1.04598 Alpha virt. eigenvalues -- 1.05098 1.05380 1.06271 1.06507 1.06970 Alpha virt. eigenvalues -- 1.07838 1.07911 1.08439 1.09565 1.10000 Alpha virt. eigenvalues -- 1.10926 1.11477 1.12272 1.12667 1.13638 Alpha virt. eigenvalues -- 1.13876 1.14460 1.14702 1.16032 1.16874 Alpha virt. eigenvalues -- 1.17785 1.18210 1.18568 1.19469 1.19749 Alpha virt. eigenvalues -- 1.20350 1.20959 1.21501 1.22034 1.23284 Alpha virt. eigenvalues -- 1.23788 1.24649 1.25270 1.25569 1.26813 Alpha virt. eigenvalues -- 1.27156 1.28067 1.29388 1.30269 1.30456 Alpha virt. eigenvalues -- 1.31232 1.31871 1.32814 1.33334 1.34300 Alpha virt. eigenvalues -- 1.35517 1.35858 1.36976 1.37581 1.38348 Alpha virt. eigenvalues -- 1.39383 1.39824 1.40430 1.41670 1.41971 Alpha virt. eigenvalues -- 1.43295 1.44531 1.45037 1.45388 1.45983 Alpha virt. eigenvalues -- 1.46512 1.47589 1.48088 1.49391 1.49630 Alpha virt. eigenvalues -- 1.50369 1.50731 1.51746 1.52603 1.53616 Alpha virt. eigenvalues -- 1.54320 1.55112 1.55532 1.55838 1.56267 Alpha virt. eigenvalues -- 1.56831 1.57966 1.58619 1.59257 1.59693 Alpha virt. eigenvalues -- 1.59911 1.61249 1.61636 1.61937 1.62627 Alpha virt. eigenvalues -- 1.63145 1.64110 1.64255 1.65003 1.65722 Alpha virt. eigenvalues -- 1.66086 1.66381 1.67900 1.68210 1.68525 Alpha virt. eigenvalues -- 1.68888 1.70138 1.71499 1.71776 1.72389 Alpha virt. eigenvalues -- 1.73228 1.74078 1.75550 1.76023 1.76623 Alpha virt. eigenvalues -- 1.76929 1.78105 1.79078 1.79681 1.80955 Alpha virt. eigenvalues -- 1.80984 1.81696 1.82147 1.83248 1.84030 Alpha virt. eigenvalues -- 1.84602 1.85505 1.86608 1.87236 1.88151 Alpha virt. eigenvalues -- 1.88904 1.90294 1.90644 1.90766 1.92626 Alpha virt. eigenvalues -- 1.93485 1.94395 1.95216 1.96070 1.97366 Alpha virt. eigenvalues -- 1.98785 1.99194 1.99482 2.00909 2.01479 Alpha virt. eigenvalues -- 2.02115 2.02589 2.03665 2.04351 2.05303 Alpha virt. eigenvalues -- 2.05929 2.07225 2.08707 2.09567 2.09885 Alpha virt. eigenvalues -- 2.10792 2.12492 2.13447 2.14218 2.15241 Alpha virt. eigenvalues -- 2.15994 2.16932 2.17411 2.18498 2.18870 Alpha virt. eigenvalues -- 2.19264 2.20452 2.20905 2.22718 2.23280 Alpha virt. eigenvalues -- 2.24099 2.24484 2.25474 2.26572 2.27760 Alpha virt. eigenvalues -- 2.29504 2.30642 2.32462 2.34113 2.35270 Alpha virt. eigenvalues -- 2.36289 2.37336 2.37794 2.38596 2.39406 Alpha virt. eigenvalues -- 2.40870 2.43146 2.43572 2.45915 2.46915 Alpha virt. eigenvalues -- 2.47458 2.48551 2.49307 2.51124 2.52632 Alpha virt. eigenvalues -- 2.54395 2.56681 2.57064 2.58794 2.60520 Alpha virt. eigenvalues -- 2.63767 2.64459 2.66277 2.67920 2.70125 Alpha virt. eigenvalues -- 2.71725 2.73318 2.75246 2.77593 2.78484 Alpha virt. eigenvalues -- 2.80090 2.82838 2.83850 2.85172 2.89441 Alpha virt. eigenvalues -- 2.90336 2.91313 2.93399 2.95410 2.97172 Alpha virt. eigenvalues -- 3.00346 3.01403 3.02015 3.03533 3.05750 Alpha virt. eigenvalues -- 3.07417 3.11093 3.13169 3.17068 3.18056 Alpha virt. eigenvalues -- 3.21662 3.25240 3.26418 3.28164 3.30063 Alpha virt. eigenvalues -- 3.30318 3.32790 3.33690 3.34652 3.36238 Alpha virt. eigenvalues -- 3.37105 3.37700 3.39173 3.40765 3.42674 Alpha virt. eigenvalues -- 3.44357 3.44987 3.45984 3.46937 3.47573 Alpha virt. eigenvalues -- 3.48891 3.50732 3.51181 3.53130 3.53983 Alpha virt. eigenvalues -- 3.54544 3.55196 3.56611 3.56938 3.57674 Alpha virt. eigenvalues -- 3.59026 3.61091 3.61567 3.62762 3.63802 Alpha virt. eigenvalues -- 3.65251 3.66308 3.66866 3.67071 3.69459 Alpha virt. eigenvalues -- 3.70517 3.71969 3.73166 3.73748 3.74308 Alpha virt. eigenvalues -- 3.74622 3.76102 3.77689 3.77801 3.79519 Alpha virt. eigenvalues -- 3.80928 3.81553 3.81952 3.82959 3.84270 Alpha virt. eigenvalues -- 3.84904 3.86890 3.88984 3.89525 3.91073 Alpha virt. eigenvalues -- 3.91297 3.92597 3.94472 3.95583 3.96147 Alpha virt. eigenvalues -- 3.96990 3.98481 3.99654 4.01894 4.02966 Alpha virt. eigenvalues -- 4.03316 4.03992 4.06592 4.07066 4.08083 Alpha virt. eigenvalues -- 4.09021 4.10393 4.10994 4.11563 4.13130 Alpha virt. eigenvalues -- 4.14304 4.15313 4.16537 4.18246 4.19943 Alpha virt. eigenvalues -- 4.21650 4.22579 4.24052 4.24592 4.26005 Alpha virt. eigenvalues -- 4.27322 4.29120 4.30212 4.31992 4.33890 Alpha virt. eigenvalues -- 4.34957 4.36421 4.37576 4.38582 4.40431 Alpha virt. eigenvalues -- 4.41658 4.42191 4.42587 4.45654 4.46812 Alpha virt. eigenvalues -- 4.48590 4.49911 4.51335 4.51807 4.53606 Alpha virt. eigenvalues -- 4.54368 4.56159 4.57670 4.58609 4.59517 Alpha virt. eigenvalues -- 4.61090 4.61816 4.63795 4.63956 4.65300 Alpha virt. eigenvalues -- 4.66582 4.68499 4.68780 4.72389 4.73733 Alpha virt. eigenvalues -- 4.75755 4.76661 4.77767 4.78474 4.80222 Alpha virt. eigenvalues -- 4.81580 4.83519 4.84331 4.87622 4.88156 Alpha virt. eigenvalues -- 4.89247 4.90455 4.93302 4.94412 4.95825 Alpha virt. eigenvalues -- 4.96842 4.99063 5.01531 5.01973 5.04651 Alpha virt. eigenvalues -- 5.06158 5.07801 5.08470 5.09749 5.11406 Alpha virt. eigenvalues -- 5.12558 5.14065 5.14458 5.14811 5.16146 Alpha virt. eigenvalues -- 5.17527 5.18490 5.20563 5.21373 5.23785 Alpha virt. eigenvalues -- 5.25170 5.26568 5.28119 5.29707 5.29884 Alpha virt. eigenvalues -- 5.31552 5.33562 5.34735 5.36410 5.37383 Alpha virt. eigenvalues -- 5.38995 5.40940 5.41771 5.42214 5.43372 Alpha virt. eigenvalues -- 5.48414 5.48568 5.49945 5.52846 5.53062 Alpha virt. eigenvalues -- 5.57556 5.59425 5.61465 5.62946 5.63613 Alpha virt. eigenvalues -- 5.67907 5.69256 5.71647 5.72748 5.78582 Alpha virt. eigenvalues -- 5.81543 5.85506 5.86616 5.87094 5.88847 Alpha virt. eigenvalues -- 5.89761 5.93100 5.94834 5.95735 5.96870 Alpha virt. eigenvalues -- 5.99663 6.01782 6.04528 6.07670 6.10285 Alpha virt. eigenvalues -- 6.13003 6.14588 6.18871 6.19688 6.23263 Alpha virt. eigenvalues -- 6.29437 6.32561 6.40242 6.43903 6.49628 Alpha virt. eigenvalues -- 6.52051 6.53090 6.57903 6.58433 6.59393 Alpha virt. eigenvalues -- 6.62055 6.63358 6.65532 6.68927 6.68964 Alpha virt. eigenvalues -- 6.71769 6.76962 6.79142 6.79897 6.80374 Alpha virt. eigenvalues -- 6.82171 6.88597 6.93426 6.96996 7.06076 Alpha virt. eigenvalues -- 7.07805 7.12691 7.16059 7.17978 7.21523 Alpha virt. eigenvalues -- 7.23614 7.24708 7.33664 7.41436 7.45792 Alpha virt. eigenvalues -- 7.55012 7.66992 7.78174 7.87340 7.96730 Alpha virt. eigenvalues -- 8.25153 8.35202 13.40543 14.74183 16.74777 Alpha virt. eigenvalues -- 17.28533 17.57835 17.76732 18.16908 18.33333 Alpha virt. eigenvalues -- 19.41652 Beta occ. eigenvalues -- -19.36632 -19.30567 -19.25354 -10.35525 -10.34958 Beta occ. eigenvalues -- -10.30331 -10.28573 -10.28133 -10.27186 -1.28032 Beta occ. eigenvalues -- -1.13139 -0.96401 -0.90856 -0.86137 -0.79815 Beta occ. eigenvalues -- -0.77600 -0.70995 -0.66869 -0.60736 -0.60302 Beta occ. eigenvalues -- -0.58312 -0.56888 -0.54206 -0.53143 -0.52628 Beta occ. eigenvalues -- -0.50202 -0.47694 -0.47012 -0.46104 -0.45270 Beta occ. eigenvalues -- -0.44510 -0.43565 -0.42530 -0.40305 -0.36348 Beta occ. eigenvalues -- -0.34948 Beta virt. eigenvalues -- -0.03158 0.02577 0.03374 0.03787 0.04360 Beta virt. eigenvalues -- 0.05149 0.05211 0.05590 0.06434 0.06537 Beta virt. eigenvalues -- 0.07334 0.07902 0.08419 0.09483 0.09885 Beta virt. eigenvalues -- 0.10751 0.10860 0.11333 0.11853 0.12049 Beta virt. eigenvalues -- 0.12725 0.13065 0.13317 0.13470 0.13813 Beta virt. eigenvalues -- 0.14061 0.14825 0.15221 0.15682 0.16111 Beta virt. eigenvalues -- 0.16601 0.16764 0.17499 0.18203 0.18674 Beta virt. eigenvalues -- 0.19449 0.19862 0.20062 0.20852 0.21293 Beta virt. eigenvalues -- 0.21862 0.22318 0.23223 0.23238 0.23731 Beta virt. eigenvalues -- 0.23924 0.24370 0.25093 0.25512 0.25849 Beta virt. eigenvalues -- 0.26139 0.27150 0.27178 0.27553 0.28232 Beta virt. eigenvalues -- 0.28618 0.28820 0.29742 0.30068 0.30187 Beta virt. eigenvalues -- 0.30984 0.31299 0.31598 0.32404 0.32802 Beta virt. eigenvalues -- 0.33149 0.33794 0.34302 0.34978 0.35384 Beta virt. eigenvalues -- 0.35875 0.36251 0.36533 0.37189 0.37411 Beta virt. eigenvalues -- 0.37713 0.38291 0.38422 0.38727 0.39295 Beta virt. eigenvalues -- 0.39921 0.40067 0.40933 0.41288 0.41645 Beta virt. eigenvalues -- 0.41747 0.42136 0.42843 0.43273 0.43740 Beta virt. eigenvalues -- 0.44459 0.44670 0.44840 0.45350 0.45804 Beta virt. eigenvalues -- 0.46508 0.46916 0.47200 0.47857 0.48353 Beta virt. eigenvalues -- 0.48821 0.49359 0.49736 0.49849 0.50290 Beta virt. eigenvalues -- 0.50701 0.51718 0.52511 0.52959 0.53343 Beta virt. eigenvalues -- 0.54024 0.54426 0.54588 0.55249 0.55609 Beta virt. eigenvalues -- 0.56615 0.57342 0.57570 0.57766 0.57934 Beta virt. eigenvalues -- 0.58450 0.59408 0.59878 0.60964 0.61092 Beta virt. eigenvalues -- 0.61734 0.61815 0.62404 0.63303 0.63876 Beta virt. eigenvalues -- 0.64493 0.64856 0.65819 0.66241 0.67388 Beta virt. eigenvalues -- 0.68104 0.68536 0.69863 0.70095 0.71061 Beta virt. eigenvalues -- 0.71798 0.72218 0.73506 0.73673 0.74182 Beta virt. eigenvalues -- 0.75048 0.75337 0.75825 0.76801 0.77561 Beta virt. eigenvalues -- 0.78574 0.78839 0.79329 0.79957 0.80302 Beta virt. eigenvalues -- 0.81257 0.81855 0.82189 0.82491 0.82732 Beta virt. eigenvalues -- 0.83223 0.84104 0.84709 0.85029 0.85599 Beta virt. eigenvalues -- 0.86711 0.87673 0.88097 0.88286 0.89058 Beta virt. eigenvalues -- 0.89205 0.89385 0.90530 0.91351 0.91679 Beta virt. eigenvalues -- 0.92728 0.93310 0.93459 0.94051 0.94318 Beta virt. eigenvalues -- 0.95251 0.96181 0.96814 0.97216 0.97553 Beta virt. eigenvalues -- 0.97844 0.99074 0.99432 0.99820 1.00091 Beta virt. eigenvalues -- 1.01241 1.02118 1.02544 1.03200 1.03588 Beta virt. eigenvalues -- 1.04755 1.05131 1.05411 1.06387 1.06584 Beta virt. eigenvalues -- 1.07073 1.07863 1.07943 1.08684 1.09643 Beta virt. eigenvalues -- 1.10043 1.11010 1.11556 1.12358 1.12715 Beta virt. eigenvalues -- 1.13683 1.13900 1.14497 1.14869 1.16078 Beta virt. eigenvalues -- 1.16921 1.17874 1.18261 1.18614 1.19531 Beta virt. eigenvalues -- 1.19875 1.20392 1.20993 1.21521 1.22091 Beta virt. eigenvalues -- 1.23338 1.23811 1.24755 1.25305 1.25610 Beta virt. eigenvalues -- 1.26853 1.27263 1.28103 1.29428 1.30364 Beta virt. eigenvalues -- 1.30479 1.31244 1.32002 1.32874 1.33380 Beta virt. eigenvalues -- 1.34369 1.35615 1.35909 1.37017 1.37606 Beta virt. eigenvalues -- 1.38386 1.39456 1.39868 1.40487 1.41706 Beta virt. eigenvalues -- 1.42008 1.43320 1.44603 1.45159 1.45459 Beta virt. eigenvalues -- 1.46104 1.46616 1.47700 1.48116 1.49441 Beta virt. eigenvalues -- 1.49679 1.50470 1.50785 1.51801 1.52631 Beta virt. eigenvalues -- 1.53648 1.54386 1.55146 1.55655 1.55869 Beta virt. eigenvalues -- 1.56379 1.57047 1.57987 1.58643 1.59284 Beta virt. eigenvalues -- 1.59779 1.59980 1.61312 1.61682 1.61956 Beta virt. eigenvalues -- 1.62688 1.63199 1.64167 1.64298 1.65057 Beta virt. eigenvalues -- 1.65826 1.66191 1.66429 1.67938 1.68251 Beta virt. eigenvalues -- 1.68559 1.68903 1.70179 1.71560 1.71868 Beta virt. eigenvalues -- 1.72447 1.73290 1.74222 1.75628 1.76109 Beta virt. eigenvalues -- 1.76666 1.76951 1.78163 1.79155 1.79718 Beta virt. eigenvalues -- 1.81009 1.81059 1.81749 1.82174 1.83387 Beta virt. eigenvalues -- 1.84119 1.84704 1.85561 1.86672 1.87309 Beta virt. eigenvalues -- 1.88170 1.88963 1.90345 1.90807 1.90835 Beta virt. eigenvalues -- 1.92689 1.93669 1.94527 1.95267 1.96150 Beta virt. eigenvalues -- 1.97500 1.98865 1.99369 1.99594 2.00980 Beta virt. eigenvalues -- 2.01795 2.02213 2.02707 2.03769 2.04494 Beta virt. eigenvalues -- 2.05492 2.06137 2.07639 2.08959 2.09860 Beta virt. eigenvalues -- 2.10000 2.11156 2.12850 2.13658 2.14356 Beta virt. eigenvalues -- 2.15418 2.16067 2.17226 2.17815 2.18767 Beta virt. eigenvalues -- 2.19074 2.20151 2.20675 2.21180 2.22949 Beta virt. eigenvalues -- 2.23596 2.24371 2.25064 2.25817 2.26738 Beta virt. eigenvalues -- 2.28009 2.29854 2.30957 2.32914 2.34203 Beta virt. eigenvalues -- 2.35468 2.36621 2.37446 2.38136 2.38921 Beta virt. eigenvalues -- 2.39762 2.41035 2.43529 2.44064 2.46042 Beta virt. eigenvalues -- 2.47149 2.47853 2.48982 2.49538 2.51244 Beta virt. eigenvalues -- 2.53174 2.54634 2.56807 2.57294 2.58861 Beta virt. eigenvalues -- 2.60740 2.63926 2.64598 2.66548 2.68097 Beta virt. eigenvalues -- 2.70292 2.71852 2.73561 2.75722 2.77783 Beta virt. eigenvalues -- 2.78881 2.80339 2.83327 2.84134 2.85354 Beta virt. eigenvalues -- 2.89653 2.90475 2.91613 2.93613 2.95842 Beta virt. eigenvalues -- 2.97330 3.00687 3.01469 3.02372 3.03628 Beta virt. eigenvalues -- 3.05836 3.07518 3.11141 3.13247 3.17295 Beta virt. eigenvalues -- 3.18436 3.22498 3.25436 3.26468 3.28251 Beta virt. eigenvalues -- 3.30242 3.30598 3.32812 3.33819 3.35232 Beta virt. eigenvalues -- 3.36698 3.37355 3.38171 3.39263 3.40830 Beta virt. eigenvalues -- 3.42808 3.44450 3.45026 3.46064 3.46984 Beta virt. eigenvalues -- 3.47690 3.48970 3.50766 3.51198 3.53209 Beta virt. eigenvalues -- 3.54018 3.54573 3.55257 3.56633 3.56976 Beta virt. eigenvalues -- 3.57704 3.59042 3.61130 3.61586 3.62811 Beta virt. eigenvalues -- 3.63830 3.65363 3.66370 3.66903 3.67122 Beta virt. eigenvalues -- 3.69485 3.70611 3.71995 3.73181 3.73774 Beta virt. eigenvalues -- 3.74337 3.74660 3.76128 3.77722 3.77852 Beta virt. eigenvalues -- 3.79582 3.81003 3.81572 3.82058 3.82992 Beta virt. eigenvalues -- 3.84359 3.84952 3.86981 3.89033 3.89570 Beta virt. eigenvalues -- 3.91140 3.91345 3.92655 3.94513 3.95619 Beta virt. eigenvalues -- 3.96223 3.97030 3.98675 3.99758 4.01945 Beta virt. eigenvalues -- 4.03012 4.03377 4.04079 4.06637 4.07145 Beta virt. eigenvalues -- 4.08158 4.09052 4.10515 4.11078 4.11698 Beta virt. eigenvalues -- 4.13164 4.14375 4.15464 4.16598 4.18357 Beta virt. eigenvalues -- 4.20195 4.21822 4.22606 4.24242 4.24668 Beta virt. eigenvalues -- 4.26288 4.27469 4.29234 4.30288 4.32158 Beta virt. eigenvalues -- 4.33979 4.35117 4.36526 4.37976 4.39334 Beta virt. eigenvalues -- 4.40586 4.42028 4.42369 4.42893 4.45781 Beta virt. eigenvalues -- 4.46911 4.49472 4.50090 4.51645 4.51837 Beta virt. eigenvalues -- 4.53941 4.54442 4.56373 4.57976 4.58725 Beta virt. eigenvalues -- 4.59551 4.61218 4.62182 4.63875 4.64566 Beta virt. eigenvalues -- 4.65464 4.67151 4.68811 4.69050 4.72445 Beta virt. eigenvalues -- 4.73758 4.75850 4.76891 4.77840 4.78537 Beta virt. eigenvalues -- 4.80497 4.81656 4.83779 4.84583 4.87695 Beta virt. eigenvalues -- 4.88228 4.89287 4.90530 4.93356 4.94484 Beta virt. eigenvalues -- 4.96114 4.96901 4.99132 5.01547 5.01997 Beta virt. eigenvalues -- 5.04772 5.06188 5.07871 5.08564 5.09806 Beta virt. eigenvalues -- 5.11426 5.12753 5.14135 5.14520 5.14946 Beta virt. eigenvalues -- 5.16220 5.17558 5.18565 5.20605 5.21420 Beta virt. eigenvalues -- 5.23901 5.25220 5.26664 5.28199 5.29733 Beta virt. eigenvalues -- 5.29928 5.31570 5.33602 5.34809 5.36443 Beta virt. eigenvalues -- 5.37409 5.39103 5.40984 5.41786 5.42247 Beta virt. eigenvalues -- 5.43406 5.48433 5.48602 5.50010 5.52882 Beta virt. eigenvalues -- 5.53109 5.57646 5.59459 5.61698 5.62991 Beta virt. eigenvalues -- 5.63787 5.68008 5.69422 5.71961 5.72842 Beta virt. eigenvalues -- 5.78806 5.81593 5.85588 5.86802 5.87732 Beta virt. eigenvalues -- 5.89138 5.90635 5.93440 5.95591 5.95812 Beta virt. eigenvalues -- 5.97074 5.99929 6.01856 6.05239 6.07917 Beta virt. eigenvalues -- 6.10403 6.13197 6.15592 6.20252 6.20910 Beta virt. eigenvalues -- 6.26740 6.31200 6.34783 6.40608 6.46290 Beta virt. eigenvalues -- 6.49793 6.53351 6.54788 6.58453 6.59111 Beta virt. eigenvalues -- 6.61058 6.62379 6.63683 6.66829 6.68972 Beta virt. eigenvalues -- 6.70207 6.72419 6.77180 6.79744 6.81956 Beta virt. eigenvalues -- 6.84931 6.86447 6.90105 6.96509 7.00151 Beta virt. eigenvalues -- 7.06182 7.07882 7.17018 7.17911 7.18370 Beta virt. eigenvalues -- 7.22706 7.24746 7.26357 7.35129 7.41526 Beta virt. eigenvalues -- 7.48701 7.55136 7.67013 7.79083 7.88688 Beta virt. eigenvalues -- 7.96736 8.26193 8.35204 13.43347 14.75681 Beta virt. eigenvalues -- 16.74778 17.28539 17.57857 17.76732 18.16911 Beta virt. eigenvalues -- 18.33346 19.41656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418028 0.485236 0.016083 -0.003790 -0.057460 -0.039519 2 C 0.485236 6.980594 0.443533 0.426849 -0.691428 0.040878 3 H 0.016083 0.443533 0.367824 -0.013032 -0.100960 0.010445 4 H -0.003790 0.426849 -0.013032 0.415210 -0.045521 0.004390 5 C -0.057460 -0.691428 -0.100960 -0.045521 6.311034 -0.609637 6 C -0.039519 0.040878 0.010445 0.004390 -0.609637 6.633747 7 H -0.006577 -0.012439 -0.008879 0.002748 0.008825 0.224788 8 H -0.059491 -0.154509 -0.009751 -0.006822 -0.003810 0.280051 9 C 0.010018 -0.003739 0.002781 -0.001233 0.037767 -0.022499 10 H 0.003580 0.018968 0.001303 -0.000434 -0.014486 -0.035949 11 H 0.001129 -0.003437 0.001172 -0.000979 0.044521 -0.061891 12 C -0.002006 -0.018430 -0.000078 -0.000440 -0.065691 0.025235 13 H -0.000202 0.000523 -0.000102 0.000047 -0.010838 0.025010 14 H 0.000241 0.001004 0.000079 0.000013 -0.000119 -0.025192 15 C 0.001921 -0.035754 -0.007908 -0.018210 -0.199822 -0.082648 16 H -0.004060 -0.041561 -0.003599 -0.003015 0.037027 -0.029602 17 H -0.000523 0.014302 -0.001810 0.000568 -0.080442 -0.042857 18 H 0.000376 -0.009401 0.001231 -0.005396 -0.090947 0.029963 19 O 0.018613 0.021951 0.007188 0.001382 -0.780580 0.352986 20 H -0.007864 -0.064101 -0.003339 -0.001474 0.105999 -0.060315 21 O 0.000553 0.000295 0.000105 -0.000123 0.004729 0.032804 22 O 0.000096 0.005005 -0.000220 0.000388 -0.033649 0.065911 7 8 9 10 11 12 1 H -0.006577 -0.059491 0.010018 0.003580 0.001129 -0.002006 2 C -0.012439 -0.154509 -0.003739 0.018968 -0.003437 -0.018430 3 H -0.008879 -0.009751 0.002781 0.001303 0.001172 -0.000078 4 H 0.002748 -0.006822 -0.001233 -0.000434 -0.000979 -0.000440 5 C 0.008825 -0.003810 0.037767 -0.014486 0.044521 -0.065691 6 C 0.224788 0.280051 -0.022499 -0.035949 -0.061891 0.025235 7 H 0.584537 0.037297 -0.073459 0.003742 -0.040996 0.014588 8 H 0.037297 0.727854 -0.174809 -0.037603 -0.020217 0.050346 9 C -0.073459 -0.174809 6.068547 0.503160 0.428593 -0.226871 10 H 0.003742 -0.037603 0.503160 0.469274 -0.006832 -0.073056 11 H -0.040996 -0.020217 0.428593 -0.006832 0.517114 -0.074426 12 C 0.014588 0.050346 -0.226871 -0.073056 -0.074426 5.968250 13 H 0.001037 0.013351 -0.109230 -0.015596 -0.052676 0.418045 14 H -0.001892 -0.001443 0.017325 -0.004042 0.020697 0.337063 15 C -0.007479 0.034154 -0.046904 -0.010981 -0.012956 0.009380 16 H -0.001819 0.013431 0.001546 -0.001521 0.000724 0.003716 17 H 0.008299 0.005426 -0.000076 -0.006563 -0.013056 0.004473 18 H -0.002547 -0.001488 -0.003609 0.001296 0.000255 -0.001343 19 O -0.001095 -0.019310 -0.006843 0.005292 -0.000469 0.003888 20 H -0.001119 0.023146 0.017037 -0.023687 0.002781 0.001579 21 O -0.023935 -0.016513 0.065574 0.016581 0.003911 -0.096182 22 O -0.057886 0.002873 -0.024338 -0.004860 0.003090 -0.012366 13 14 15 16 17 18 1 H -0.000202 0.000241 0.001921 -0.004060 -0.000523 0.000376 2 C 0.000523 0.001004 -0.035754 -0.041561 0.014302 -0.009401 3 H -0.000102 0.000079 -0.007908 -0.003599 -0.001810 0.001231 4 H 0.000047 0.000013 -0.018210 -0.003015 0.000568 -0.005396 5 C -0.010838 -0.000119 -0.199822 0.037027 -0.080442 -0.090947 6 C 0.025010 -0.025192 -0.082648 -0.029602 -0.042857 0.029963 7 H 0.001037 -0.001892 -0.007479 -0.001819 0.008299 -0.002547 8 H 0.013351 -0.001443 0.034154 0.013431 0.005426 -0.001488 9 C -0.109230 0.017325 -0.046904 0.001546 -0.000076 -0.003609 10 H -0.015596 -0.004042 -0.010981 -0.001521 -0.006563 0.001296 11 H -0.052676 0.020697 -0.012956 0.000724 -0.013056 0.000255 12 C 0.418045 0.337063 0.009380 0.003716 0.004473 -0.001343 13 H 0.503823 -0.062133 0.002655 0.000075 0.001773 -0.000115 14 H -0.062133 0.439085 0.000497 -0.000085 0.000269 -0.000204 15 C 0.002655 0.000497 6.453665 0.398395 0.377178 0.472127 16 H 0.000075 -0.000085 0.398395 0.372129 0.011591 -0.022273 17 H 0.001773 0.000269 0.377178 0.011591 0.412690 -0.032225 18 H -0.000115 -0.000204 0.472127 -0.022273 -0.032225 0.459632 19 O 0.001668 0.000229 0.043294 -0.001944 0.005232 -0.001446 20 H -0.000115 0.000103 0.015721 -0.001760 0.023827 -0.004063 21 O 0.061324 -0.082198 -0.005856 -0.001135 -0.002779 0.000396 22 O 0.003348 -0.000026 0.002261 -0.000406 0.000911 0.000062 19 20 21 22 1 H 0.018613 -0.007864 0.000553 0.000096 2 C 0.021951 -0.064101 0.000295 0.005005 3 H 0.007188 -0.003339 0.000105 -0.000220 4 H 0.001382 -0.001474 -0.000123 0.000388 5 C -0.780580 0.105999 0.004729 -0.033649 6 C 0.352986 -0.060315 0.032804 0.065911 7 H -0.001095 -0.001119 -0.023935 -0.057886 8 H -0.019310 0.023146 -0.016513 0.002873 9 C -0.006843 0.017037 0.065574 -0.024338 10 H 0.005292 -0.023687 0.016581 -0.004860 11 H -0.000469 0.002781 0.003911 0.003090 12 C 0.003888 0.001579 -0.096182 -0.012366 13 H 0.001668 -0.000115 0.061324 0.003348 14 H 0.000229 0.000103 -0.082198 -0.000026 15 C 0.043294 0.015721 -0.005856 0.002261 16 H -0.001944 -0.001760 -0.001135 -0.000406 17 H 0.005232 0.023827 -0.002779 0.000911 18 H -0.001446 -0.004063 0.000396 0.000062 19 O 9.171193 0.095142 -0.001746 0.000432 20 H 0.095142 0.750900 -0.000235 -0.000458 21 O -0.001746 -0.000235 8.530027 -0.292214 22 O 0.000432 -0.000458 -0.292214 8.671411 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000839 -0.006210 -0.000168 -0.003357 0.011390 -0.004111 2 C -0.006210 0.010709 0.000788 0.004991 -0.013578 0.001521 3 H -0.000168 0.000788 0.000433 0.000537 -0.002030 -0.000537 4 H -0.003357 0.004991 0.000537 0.004610 -0.007630 -0.000634 5 C 0.011390 -0.013578 -0.002030 -0.007630 0.020944 0.008083 6 C -0.004111 0.001521 -0.000537 -0.000634 0.008083 0.001658 7 H 0.001792 -0.005546 0.000529 -0.000840 0.005404 -0.013498 8 H 0.002214 -0.000040 -0.000102 -0.000176 -0.005592 0.006443 9 C 0.001015 -0.004279 -0.000233 -0.001326 0.004733 -0.002184 10 H -0.000091 -0.002613 -0.000047 -0.000276 0.009319 -0.014570 11 H -0.000042 -0.001367 -0.000071 -0.000167 0.005236 -0.004276 12 C 0.000249 -0.000421 -0.000053 -0.000077 -0.000187 0.001175 13 H 0.000043 0.000402 0.000040 0.000007 -0.003550 0.002815 14 H 0.000053 0.000866 0.000061 0.000052 -0.004373 0.005026 15 C -0.001005 0.008219 0.000670 0.003163 -0.014088 0.004766 16 H 0.000285 0.000993 0.000071 0.000443 -0.002917 0.003163 17 H -0.000018 0.003738 0.000162 0.000988 -0.007254 0.006805 18 H -0.000441 -0.001789 -0.000003 -0.001084 0.003993 -0.004888 19 O -0.001030 0.002831 0.000155 0.000936 -0.004646 0.002950 20 H 0.000338 0.000212 -0.000008 -0.000028 -0.001154 0.001735 21 O -0.000034 -0.001777 -0.000086 -0.000100 0.008368 -0.011897 22 O -0.000068 0.002127 -0.000072 0.000130 -0.004835 0.013601 7 8 9 10 11 12 1 H 0.001792 0.002214 0.001015 -0.000091 -0.000042 0.000249 2 C -0.005546 -0.000040 -0.004279 -0.002613 -0.001367 -0.000421 3 H 0.000529 -0.000102 -0.000233 -0.000047 -0.000071 -0.000053 4 H -0.000840 -0.000176 -0.001326 -0.000276 -0.000167 -0.000077 5 C 0.005404 -0.005592 0.004733 0.009319 0.005236 -0.000187 6 C -0.013498 0.006443 -0.002184 -0.014570 -0.004276 0.001175 7 H 0.021200 -0.001810 -0.004252 0.007267 0.006757 0.003588 8 H -0.001810 0.002670 -0.000748 0.000086 0.003109 0.000589 9 C -0.004252 -0.000748 0.033488 -0.007702 -0.009895 -0.001784 10 H 0.007267 0.000086 -0.007702 0.025143 0.008353 -0.002589 11 H 0.006757 0.003109 -0.009895 0.008353 -0.006941 0.002850 12 C 0.003588 0.000589 -0.001784 -0.002589 0.002850 0.007051 13 H -0.003946 -0.000906 0.004181 -0.010028 0.000082 -0.012274 14 H -0.005955 -0.001406 0.009382 -0.001657 -0.002791 -0.004200 15 C -0.006732 -0.002507 0.000042 -0.003008 -0.000946 -0.001052 16 H -0.001281 -0.000260 0.000207 0.000096 0.000593 -0.000250 17 H -0.003694 -0.000659 -0.002043 -0.002764 -0.000735 -0.000629 18 H 0.001304 0.000131 0.000682 0.000004 -0.000330 0.000226 19 O -0.001960 -0.000997 -0.001181 -0.003113 -0.000927 -0.000283 20 H -0.000176 -0.000126 0.000497 -0.000225 0.000340 -0.000021 21 O 0.017287 0.001851 -0.013297 0.004446 0.005044 -0.022580 22 O -0.020464 0.000883 0.006763 -0.002142 -0.003791 0.017558 13 14 15 16 17 18 1 H 0.000043 0.000053 -0.001005 0.000285 -0.000018 -0.000441 2 C 0.000402 0.000866 0.008219 0.000993 0.003738 -0.001789 3 H 0.000040 0.000061 0.000670 0.000071 0.000162 -0.000003 4 H 0.000007 0.000052 0.003163 0.000443 0.000988 -0.001084 5 C -0.003550 -0.004373 -0.014088 -0.002917 -0.007254 0.003993 6 C 0.002815 0.005026 0.004766 0.003163 0.006805 -0.004888 7 H -0.003946 -0.005955 -0.006732 -0.001281 -0.003694 0.001304 8 H -0.000906 -0.001406 -0.002507 -0.000260 -0.000659 0.000131 9 C 0.004181 0.009382 0.000042 0.000207 -0.002043 0.000682 10 H -0.010028 -0.001657 -0.003008 0.000096 -0.002764 0.000004 11 H 0.000082 -0.002791 -0.000946 0.000593 -0.000735 -0.000330 12 C -0.012274 -0.004200 -0.001052 -0.000250 -0.000629 0.000226 13 H 0.017054 0.007497 0.000805 -0.000078 0.000403 0.000047 14 H 0.007497 -0.001941 0.000858 -0.000021 0.000274 0.000026 15 C 0.000805 0.000858 0.004769 -0.000267 0.001615 0.002593 16 H -0.000078 -0.000021 -0.000267 -0.001532 -0.001630 0.002206 17 H 0.000403 0.000274 0.001615 -0.001630 0.001764 0.002111 18 H 0.000047 0.000026 0.002593 0.002206 0.002111 -0.004968 19 O 0.000262 0.000345 0.002453 0.000029 0.001473 -0.000258 20 H -0.000103 -0.000145 -0.000764 -0.000167 -0.000403 0.000469 21 O 0.001962 -0.000083 -0.002920 0.000312 -0.001013 -0.000066 22 O -0.000710 -0.006907 0.002962 0.000064 0.000827 -0.000060 19 20 21 22 1 H -0.001030 0.000338 -0.000034 -0.000068 2 C 0.002831 0.000212 -0.001777 0.002127 3 H 0.000155 -0.000008 -0.000086 -0.000072 4 H 0.000936 -0.000028 -0.000100 0.000130 5 C -0.004646 -0.001154 0.008368 -0.004835 6 C 0.002950 0.001735 -0.011897 0.013601 7 H -0.001960 -0.000176 0.017287 -0.020464 8 H -0.000997 -0.000126 0.001851 0.000883 9 C -0.001181 0.000497 -0.013297 0.006763 10 H -0.003113 -0.000225 0.004446 -0.002142 11 H -0.000927 0.000340 0.005044 -0.003791 12 C -0.000283 -0.000021 -0.022580 0.017558 13 H 0.000262 -0.000103 0.001962 -0.000710 14 H 0.000345 -0.000145 -0.000083 -0.006907 15 C 0.002453 -0.000764 -0.002920 0.002962 16 H 0.000029 -0.000167 0.000312 0.000064 17 H 0.001473 -0.000403 -0.001013 0.000827 18 H -0.000258 0.000469 -0.000066 -0.000060 19 O 0.002523 0.000014 -0.000411 0.000340 20 H 0.000014 -0.000327 0.000138 -0.000042 21 O -0.000411 0.000138 0.468671 -0.159282 22 O 0.000340 -0.000042 -0.159282 0.851885 Mulliken charges and spin densities: 1 2 1 H 0.225617 -0.000038 2 C -1.404339 -0.000224 3 H 0.297935 0.000035 4 H 0.248876 0.000162 5 C 2.235490 0.005636 6 C -0.716098 0.003146 7 H 0.354262 -0.005026 8 H 0.317837 0.002647 9 C -0.458738 0.012067 10 H 0.212416 0.003888 11 H 0.263946 0.000087 12 C -0.265675 -0.013114 13 H 0.218328 0.004006 14 H 0.360727 -0.005040 15 C -1.382731 -0.000374 16 H 0.274146 0.000057 17 H 0.313793 -0.000681 18 H 0.209718 -0.000095 19 O -0.915057 -0.000495 20 H 0.132293 0.000054 21 O -0.193382 0.294533 22 O -0.329365 0.698767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.631911 -0.000064 5 C 2.235490 0.005636 6 C -0.043999 0.000767 9 C 0.017624 0.016042 12 C 0.313379 -0.014148 15 C -0.585073 -0.001092 19 O -0.782764 -0.000441 21 O -0.193382 0.294533 22 O -0.329365 0.698767 Electronic spatial extent (au): = 1657.5271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5707 Y= -2.2832 Z= 0.5954 Tot= 2.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6504 YY= -53.5654 ZZ= -57.1569 XY= -7.1580 XZ= -5.7424 YZ= -0.9078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1929 YY= 4.8922 ZZ= 1.3007 XY= -7.1580 XZ= -5.7424 YZ= -0.9078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7141 YYY= -12.5132 ZZZ= -1.8133 XYY= -1.2612 XXY= -13.8892 XXZ= 1.0549 XZZ= 8.3903 YZZ= 2.0301 YYZ= 0.6575 XYZ= 3.7974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1551.1760 YYYY= -338.8649 ZZZZ= -251.8230 XXXY= -40.5524 XXXZ= -34.8154 YYYX= 23.7484 YYYZ= 6.6957 ZZZX= 5.3293 ZZZY= -0.0903 XXYY= -309.1868 XXZZ= -299.4041 YYZZ= -102.4447 XXYZ= -7.1531 YYXZ= 1.0988 ZZXY= 0.4791 N-N= 4.890136314344D+02 E-N=-2.058115453162D+03 KE= 4.593148705368D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01631 0.00582 0.00544 2 C(13) -0.00005 -0.05808 -0.02073 -0.01937 3 H(1) 0.00000 -0.00509 -0.00182 -0.00170 4 H(1) 0.00002 0.11062 0.03947 0.03690 5 C(13) 0.00152 1.71300 0.61124 0.57139 6 C(13) 0.00031 0.35224 0.12569 0.11750 7 H(1) 0.00041 1.82622 0.65164 0.60916 8 H(1) 0.00002 0.09362 0.03341 0.03123 9 C(13) 0.01319 14.82905 5.29137 4.94644 10 H(1) 0.00076 3.37498 1.20428 1.12577 11 H(1) -0.00004 -0.19768 -0.07054 -0.06594 12 C(13) -0.01095 -12.31112 -4.39291 -4.10655 13 H(1) 0.00194 8.65527 3.08842 2.88709 14 H(1) 0.00110 4.93907 1.76238 1.64750 15 C(13) -0.00007 -0.08218 -0.02932 -0.02741 16 H(1) 0.00000 0.00384 0.00137 0.00128 17 H(1) 0.00000 -0.00776 -0.00277 -0.00259 18 H(1) 0.00000 0.00713 0.00254 0.00238 19 O(17) -0.00007 0.04369 0.01559 0.01457 20 H(1) 0.00000 -0.00596 -0.00213 -0.00199 21 O(17) 0.04184 -25.36483 -9.05080 -8.46080 22 O(17) 0.03985 -24.15639 -8.61960 -8.05770 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001544 -0.000886 -0.000659 2 Atom 0.001950 -0.000910 -0.001040 3 Atom 0.002129 -0.000892 -0.001237 4 Atom 0.001185 -0.000571 -0.000614 5 Atom 0.005388 -0.002664 -0.002723 6 Atom 0.008736 -0.003952 -0.004784 7 Atom 0.014696 -0.006314 -0.008382 8 Atom 0.004395 -0.003223 -0.001171 9 Atom 0.024482 -0.009282 -0.015200 10 Atom 0.000759 0.001763 -0.002522 11 Atom 0.002382 -0.000039 -0.002343 12 Atom -0.000287 0.007405 -0.007118 13 Atom -0.008157 0.014161 -0.006003 14 Atom -0.007894 0.002424 0.005470 15 Atom 0.001932 -0.001025 -0.000907 16 Atom 0.001998 -0.001336 -0.000662 17 Atom 0.001458 -0.000717 -0.000741 18 Atom 0.001125 -0.000603 -0.000521 19 Atom 0.000895 0.000022 -0.000917 20 Atom 0.001276 -0.000317 -0.000959 21 Atom 1.103941 -0.724766 -0.379175 22 Atom 2.068540 -1.349909 -0.718631 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000268 0.000879 -0.000131 2 Atom -0.000317 0.000384 -0.000066 3 Atom -0.000888 0.000080 -0.000037 4 Atom -0.000122 0.000124 -0.000019 5 Atom 0.000670 -0.000587 -0.000012 6 Atom 0.004148 0.003379 0.000833 7 Atom 0.000090 -0.000792 -0.000211 8 Atom 0.001555 0.004732 0.000652 9 Atom 0.012171 0.000807 0.000228 10 Atom 0.003916 0.001352 0.002158 11 Atom 0.006684 -0.003705 -0.002929 12 Atom 0.007852 0.007097 0.009518 13 Atom 0.002267 0.000101 0.005808 14 Atom 0.004951 0.006432 0.012878 15 Atom 0.000600 -0.000909 -0.000175 16 Atom 0.000107 -0.001571 -0.000054 17 Atom 0.001109 -0.001093 -0.000453 18 Atom 0.000295 -0.000498 -0.000086 19 Atom 0.001377 0.000318 -0.000102 20 Atom 0.001061 0.000249 0.000118 21 Atom -0.423601 -0.918192 0.249812 22 Atom -0.795785 -1.657238 0.380625 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.525 -0.187 -0.175 -0.2479 0.4590 0.8532 1 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 0.2422 0.8821 -0.4041 Bcc 0.0019 1.005 0.359 0.335 0.9380 -0.1065 0.3298 Baa -0.0011 -0.147 -0.052 -0.049 -0.1060 0.1709 0.9796 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 0.1282 0.9792 -0.1570 Bcc 0.0020 0.273 0.097 0.091 0.9861 -0.1090 0.1257 Baa -0.0012 -0.662 -0.236 -0.221 0.0118 0.1342 0.9909 3 H(1) Bbb -0.0011 -0.604 -0.215 -0.201 0.2634 0.9555 -0.1325 Bcc 0.0024 1.266 0.452 0.422 0.9646 -0.2625 0.0240 Baa -0.0006 -0.333 -0.119 -0.111 -0.0519 0.2200 0.9741 4 H(1) Bbb -0.0006 -0.308 -0.110 -0.103 0.0823 0.9731 -0.2153 Bcc 0.0012 0.641 0.229 0.214 0.9953 -0.0690 0.0686 Baa -0.0028 -0.374 -0.133 -0.125 0.1017 -0.4762 0.8735 5 C(13) Bbb -0.0027 -0.362 -0.129 -0.121 -0.0376 0.8755 0.4817 Bcc 0.0055 0.736 0.263 0.246 0.9941 0.0818 -0.0712 Baa -0.0056 -0.754 -0.269 -0.252 -0.2951 0.2764 0.9146 6 C(13) Bbb -0.0051 -0.688 -0.246 -0.229 -0.1924 0.9204 -0.3403 Bcc 0.0107 1.442 0.515 0.481 0.9359 0.2764 0.2184 Baa -0.0084 -4.497 -1.605 -1.500 0.0337 0.0976 0.9947 7 H(1) Bbb -0.0063 -3.358 -1.198 -1.120 -0.0079 0.9952 -0.0974 Bcc 0.0147 7.856 2.803 2.620 0.9994 0.0046 -0.0343 Baa -0.0040 -2.116 -0.755 -0.706 -0.5076 0.3883 0.7691 8 H(1) Bbb -0.0034 -1.815 -0.647 -0.605 0.0694 0.9082 -0.4128 Bcc 0.0074 3.930 1.402 1.311 0.8588 0.1562 0.4879 Baa -0.0152 -2.042 -0.729 -0.681 -0.0231 0.0089 0.9997 9 C(13) Bbb -0.0132 -1.773 -0.633 -0.591 -0.3069 0.9516 -0.0156 Bcc 0.0284 3.815 1.361 1.272 0.9514 0.3072 0.0192 Baa -0.0035 -1.850 -0.660 -0.617 0.1746 -0.4845 0.8572 10 H(1) Bbb -0.0025 -1.328 -0.474 -0.443 0.7624 -0.4844 -0.4291 Bcc 0.0060 3.178 1.134 1.060 0.6231 0.7285 0.2848 Baa -0.0056 -3.004 -1.072 -1.002 -0.6593 0.7480 -0.0764 11 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.2256 0.2937 0.9289 Bcc 0.0098 5.229 1.866 1.744 0.7172 0.5952 -0.3624 Baa -0.0128 -1.720 -0.614 -0.574 -0.3224 -0.2977 0.8986 12 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.8077 -0.5816 0.0970 Bcc 0.0179 2.403 0.857 0.801 0.4937 0.7570 0.4280 Baa -0.0086 -4.583 -1.635 -1.529 0.9012 -0.1893 0.3899 13 H(1) Bbb -0.0073 -3.910 -1.395 -1.304 -0.4237 -0.1944 0.8847 Bcc 0.0159 8.493 3.031 2.833 0.0917 0.9625 0.2554 Baa -0.0105 -5.605 -2.000 -1.870 0.8996 0.0826 -0.4288 14 H(1) Bbb -0.0088 -4.705 -1.679 -1.570 -0.3306 0.7703 -0.5453 Bcc 0.0193 10.310 3.679 3.439 0.2852 0.6324 0.7202 Baa -0.0012 -0.157 -0.056 -0.053 0.2865 -0.0320 0.9575 15 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 -0.1672 0.9824 0.0829 Bcc 0.0023 0.311 0.111 0.104 0.9434 0.1838 -0.2761 Baa -0.0014 -0.742 -0.265 -0.247 0.4180 0.0671 0.9060 16 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.0550 0.9973 -0.0486 Bcc 0.0027 1.456 0.520 0.486 0.9068 0.0295 -0.4206 Baa -0.0012 -0.637 -0.227 -0.212 0.4668 -0.2939 0.8341 17 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 -0.1972 0.8848 0.4222 Bcc 0.0024 1.266 0.452 0.422 0.8621 0.3616 -0.3551 Baa -0.0007 -0.353 -0.126 -0.118 0.2047 0.3213 0.9246 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 -0.2318 0.9336 -0.2731 Bcc 0.0013 0.701 0.250 0.234 0.9510 0.1584 -0.2656 Baa -0.0012 0.089 0.032 0.030 -0.4721 0.5742 0.6689 19 O(17) Bbb -0.0007 0.050 0.018 0.017 0.3505 -0.5739 0.7401 Bcc 0.0019 -0.139 -0.049 -0.046 0.8089 0.5839 0.0697 Baa -0.0010 -0.526 -0.188 -0.176 -0.1044 -0.0103 0.9945 20 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 -0.4432 0.8956 -0.0373 Bcc 0.0018 0.978 0.349 0.326 0.8903 0.4447 0.0981 Baa -0.8641 62.526 22.311 20.856 -0.1563 0.7258 -0.6699 21 O(17) Bbb -0.7799 56.432 20.136 18.824 0.4444 0.6574 0.6086 Bcc 1.6440 -118.958 -42.447 -39.680 0.8821 -0.2026 -0.4253 Baa -1.5300 110.713 39.505 36.930 0.0822 0.9563 -0.2806 22 O(17) Bbb -1.4883 107.695 38.428 35.923 0.4516 0.2152 0.8659 Bcc 3.0184 -218.407 -77.933 -72.853 0.8884 -0.1979 -0.4141 --------------------------------------------------------------------------------- 1\1\GINC-NODE138\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M058\\0,2\H,-2.2234820 289,1.4174513811,-1.6134885154\C,-2.3562032266,1.3301877085,-0.5354598 459\H,-1.9649635594,2.2314061836,-0.0634863243\H,-3.4228114663,1.25843 03665,-0.3255700633\C,-1.6334619643,0.0956533022,-0.0161360004\C,-0.13 37615135,0.2203590973,-0.3305192343\H,0.2587401355,1.095359005,0.19095 43894\H,-0.0340781117,0.4219773173,-1.3996022068\C,0.7025939266,-1.004 0089339,0.0172875857\H,0.317996167,-1.8787011492,-0.5144459001\H,0.651 7473055,-1.228779701,1.0845636536\C,2.1622667957,-0.8724077958,-0.3714 86504\H,2.7062246944,-1.7966142738,-0.1804173364\H,2.2900425885,-0.570 1165073,-1.4097735687\C,-1.8904057197,-0.0762813865,1.478933183\H,-1.4 624830488,0.751887221,2.044359806\H,-1.4509644508,-1.0008893086,1.8588 046878\H,-2.9626488571,-0.1100388431,1.6697233885\O,-2.1990336482,-1.0 033426649,-0.7345609369\H,-1.9877844275,-1.8173946793,-0.2770938611\O, 2.8329803373,0.1133771135,0.4480681643\O,2.8422950723,1.2938275473,-0. 1022385606\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0448277\S2=0.75 4656\S2-1=0.\S2A=0.750014\RMSD=3.371e-09\RMSF=1.685e-05\Dipole=-0.2228 282,-0.8909971,0.2620724\Quadrupole=-4.6286956,3.5860223,1.0426733,-5. 4570238,-4.0841243,-0.735441\PG=C01 [X(C6H13O3)]\\@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 4 days 19 hours 53 minutes 57.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 23:18:35 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-r058-avtz.chk" ---- M058 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2234820289,1.4174513811,-1.6134885154 C,0,-2.3562032266,1.3301877085,-0.5354598459 H,0,-1.9649635594,2.2314061836,-0.0634863243 H,0,-3.4228114663,1.2584303665,-0.3255700633 C,0,-1.6334619643,0.0956533022,-0.0161360004 C,0,-0.1337615135,0.2203590973,-0.3305192343 H,0,0.2587401355,1.095359005,0.1909543894 H,0,-0.0340781117,0.4219773173,-1.3996022068 C,0,0.7025939266,-1.0040089339,0.0172875857 H,0,0.317996167,-1.8787011492,-0.5144459001 H,0,0.6517473055,-1.228779701,1.0845636536 C,0,2.1622667957,-0.8724077958,-0.371486504 H,0,2.7062246944,-1.7966142738,-0.1804173364 H,0,2.2900425885,-0.5701165073,-1.4097735687 C,0,-1.8904057197,-0.0762813865,1.478933183 H,0,-1.4624830488,0.751887221,2.044359806 H,0,-1.4509644508,-1.0008893086,1.8588046878 H,0,-2.9626488571,-0.1100388431,1.6697233885 O,0,-2.1990336482,-1.0033426649,-0.7345609369 H,0,-1.9877844275,-1.8173946793,-0.2770938611 O,0,2.8329803373,0.1133771135,0.4480681643 O,0,2.8422950723,1.2938275473,-0.1022385606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 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) 1.5374 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5267 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4296 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0925 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.523 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4468 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0919 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0896 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9574 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3025 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.5697 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3684 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1643 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.812 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6398 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.2293 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.1282 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.2182 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 105.3213 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.936 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.213 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 109.8137 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.5471 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7036 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.0737 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6628 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7457 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.7678 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8076 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.2934 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.5982 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.1137 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 106.4589 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.2594 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 111.23 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.4286 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.1104 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.1323 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 104.3136 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.2517 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.871 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 111.6116 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9122 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.7477 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.6002 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9918 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 109.0401 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.4268 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 60.2132 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -176.4816 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -58.0941 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -59.8423 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 63.4629 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -178.1496 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 179.7574 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -56.9374 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 61.4501 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 61.9877 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -53.1365 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -174.6174 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -60.2899 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -175.414 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 63.105 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.1843 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.0602 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.4208 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.6113 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.2597 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.4668 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.0417 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.0873 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.1198 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 179.7946 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 59.6655 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -60.1273 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -162.8989 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 79.5249 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -44.2403 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 57.9553 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -60.4736 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 177.0313 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -179.2888 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 62.2823 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -60.2128 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -62.9465 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 178.6245 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 56.1294 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) -175.377 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) -51.3343 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) 68.8827 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) -54.4031 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) 69.6396 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) -170.1434 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 60.4684 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -175.4889 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) -55.2719 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) -93.755 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 146.304 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) 29.4844 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 -2.223482 1.417451 -1.613489 2 6 0 -2.356203 1.330188 -0.535460 3 1 0 -1.964964 2.231406 -0.063486 4 1 0 -3.422811 1.258430 -0.325570 5 6 0 -1.633462 0.095653 -0.016136 6 6 0 -0.133762 0.220359 -0.330519 7 1 0 0.258740 1.095359 0.190954 8 1 0 -0.034078 0.421977 -1.399602 9 6 0 0.702594 -1.004009 0.017288 10 1 0 0.317996 -1.878701 -0.514446 11 1 0 0.651747 -1.228780 1.084564 12 6 0 2.162267 -0.872408 -0.371487 13 1 0 2.706225 -1.796614 -0.180417 14 1 0 2.290043 -0.570117 -1.409774 15 6 0 -1.890406 -0.076281 1.478933 16 1 0 -1.462483 0.751887 2.044360 17 1 0 -1.450964 -1.000889 1.858805 18 1 0 -2.962649 -0.110039 1.669723 19 8 0 -2.199034 -1.003343 -0.734561 20 1 0 -1.987784 -1.817395 -0.277094 21 8 0 2.832980 0.113377 0.448068 22 8 0 2.842295 1.293828 -0.102239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089668 0.000000 3 H 1.769706 1.089964 0.000000 4 H 1.767035 1.089429 1.772199 0.000000 5 C 2.155646 1.521883 2.161845 2.156287 0.000000 6 C 2.728731 2.492582 2.732932 3.448980 1.537365 7 H 3.085642 2.724106 2.510020 3.721184 2.150053 8 H 2.414582 2.638911 2.964381 3.651946 2.139742 9 C 4.133379 3.887190 4.194079 4.717537 2.582156 10 H 4.304838 4.177170 4.723161 4.885787 2.820386 11 H 4.748575 4.268554 4.487547 4.977622 2.861441 12 C 5.101060 5.029402 5.173254 5.977933 3.933316 13 H 6.056890 5.960799 6.169167 6.849777 4.737145 14 H 4.935973 5.095408 5.269354 6.095554 4.216558 15 C 3.450398 2.500580 2.776696 2.717711 1.526700 16 H 3.794990 2.790813 2.623829 3.117056 2.169221 17 H 4.301392 3.462063 3.795673 3.710013 2.179705 18 H 3.695819 2.702751 3.079246 2.462855 2.156657 19 O 2.575530 2.347277 3.311907 2.603944 1.429615 20 H 3.507953 3.179585 4.054496 3.394459 1.963007 21 O 5.614128 5.419924 5.269535 6.406606 4.490535 22 O 5.287840 5.216645 4.897988 6.269186 4.634160 6 7 8 9 10 6 C 0.000000 7 H 1.091612 0.000000 8 H 1.092486 1.751872 0.000000 9 C 1.523003 2.152792 2.140958 0.000000 10 H 2.154987 3.057145 2.490096 1.093500 0.000000 11 H 2.172438 2.520836 3.060463 1.091872 1.758016 12 C 2.543141 2.794970 2.748888 1.516281 2.105801 13 H 3.486579 3.806784 3.730659 2.163758 2.412871 14 H 2.768478 3.076090 2.527032 2.178247 2.530410 15 C 2.539274 2.765946 3.461240 3.117809 3.478407 16 H 2.772738 2.552586 3.743001 3.446702 4.078920 17 H 2.831892 3.177904 3.827445 2.833551 3.087409 18 H 3.480336 3.743940 4.275550 4.118705 4.319884 19 O 2.434347 3.361812 2.675976 2.997452 2.673975 20 H 2.755485 3.708109 3.176756 2.826021 2.318775 21 O 3.069072 2.767148 3.424784 2.443905 3.349620 22 O 3.171965 2.607702 3.273652 3.142079 4.075161 11 12 13 14 15 11 H 0.000000 12 C 2.128086 0.000000 13 H 2.478607 1.089291 0.000000 14 H 3.056070 1.088920 1.785727 0.000000 15 C 2.818922 4.525707 5.180927 5.105355 0.000000 16 H 3.051921 4.649028 5.368670 5.268793 1.090270 17 H 2.252283 4.248076 4.698279 4.986412 1.091930 18 H 3.828558 5.568887 6.197071 6.106205 1.089608 19 O 3.389246 4.378345 4.999791 4.560198 2.419556 20 H 3.027822 4.257327 4.695051 4.597659 2.474791 21 O 2.638994 1.446824 2.014728 2.052686 4.838288 22 O 3.545497 2.286375 3.094424 2.342844 5.174530 16 17 18 19 20 16 H 0.000000 17 H 1.762609 0.000000 18 H 1.770245 1.764810 0.000000 19 O 3.368344 2.699103 2.676132 0.000000 20 H 3.502328 2.348812 2.766861 0.957383 0.000000 21 O 4.626753 4.645853 5.927198 5.288368 5.243426 22 O 4.840733 5.248190 6.229612 5.576004 5.748038 21 22 21 O 0.000000 22 O 1.302454 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 -2.210965 1.464803 -1.570835 2 6 0 -2.348044 1.345234 -0.496457 3 1 0 -1.958012 2.231492 0.003987 4 1 0 -3.415533 1.268115 -0.293046 5 6 0 -1.628301 0.094995 -0.011689 6 6 0 -0.127267 0.227808 -0.316236 7 1 0 0.263810 1.086369 0.232900 8 1 0 -0.023176 0.461439 -1.378359 9 6 0 0.706780 -1.007203 -0.002149 10 1 0 0.323648 -1.865153 -0.561500 11 1 0 0.651515 -1.263964 1.057664 12 6 0 2.168088 -0.865222 -0.381004 13 1 0 2.710588 -1.795235 -0.215701 14 1 0 2.300223 -0.531916 -1.409203 15 6 0 -1.891325 -0.121656 1.476496 16 1 0 -1.465037 0.688740 2.068295 17 1 0 -1.454092 -1.057664 1.830088 18 1 0 -2.964344 -0.160212 1.661938 19 8 0 -2.191829 -0.981379 -0.765116 20 1 0 -1.983013 -1.809020 -0.331538 21 8 0 2.836270 0.094856 0.470513 22 8 0 2.848659 1.291332 -0.043955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9245731 0.7737925 0.7227985 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.0283754778 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.0136314344 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r058-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044827735 A.U. after 1 cycles NFock= 1 Conv=0.78D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.12151535D+03 **** Warning!!: The largest beta MO coefficient is 0.12602918D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.19D+01 1.83D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.50D+00 3.92D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D+00 1.93D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.43D-02 2.20D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 3.23D-04 1.81D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 3.01D-06 1.64D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 3.44D-08 1.21D-05. 35 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 3.51D-10 1.07D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 3.20D-12 9.59D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 4.02D-14 1.08D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.65D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 505 with 69 vectors. Isotropic polarizability for W= 0.000000 88.91 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 -- -19.37530 -19.32248 -19.25354 -10.35494 -10.34962 Alpha occ. eigenvalues -- -10.30363 -10.28574 -10.28133 -10.27186 -1.30872 Alpha occ. eigenvalues -- -1.13140 -0.99204 -0.91267 -0.86794 -0.79822 Alpha occ. eigenvalues -- -0.78270 -0.71458 -0.66904 -0.62435 -0.61538 Alpha occ. eigenvalues -- -0.58927 -0.58638 -0.55158 -0.54341 -0.53235 Alpha occ. eigenvalues -- -0.50517 -0.49318 -0.47300 -0.46862 -0.46143 Alpha occ. eigenvalues -- -0.44668 -0.43613 -0.43019 -0.40379 -0.37074 Alpha occ. eigenvalues -- -0.36836 -0.35679 Alpha virt. eigenvalues -- 0.02531 0.03342 0.03758 0.04351 0.05102 Alpha virt. eigenvalues -- 0.05188 0.05571 0.06406 0.06519 0.07280 Alpha virt. eigenvalues -- 0.07888 0.08402 0.09448 0.09858 0.10717 Alpha virt. eigenvalues -- 0.10789 0.11310 0.11831 0.12036 0.12685 Alpha virt. eigenvalues -- 0.13034 0.13286 0.13447 0.13786 0.13999 Alpha virt. eigenvalues -- 0.14649 0.15044 0.15518 0.16032 0.16585 Alpha virt. eigenvalues -- 0.16718 0.17475 0.18186 0.18648 0.19384 Alpha virt. eigenvalues -- 0.19814 0.20035 0.20738 0.21214 0.21589 Alpha virt. eigenvalues -- 0.22290 0.22974 0.23202 0.23678 0.23791 Alpha virt. eigenvalues -- 0.24209 0.24723 0.25488 0.25784 0.25974 Alpha virt. eigenvalues -- 0.27036 0.27169 0.27519 0.28095 0.28572 Alpha virt. eigenvalues -- 0.28778 0.29694 0.30013 0.30085 0.30940 Alpha virt. eigenvalues -- 0.31222 0.31350 0.32335 0.32771 0.33093 Alpha virt. eigenvalues -- 0.33759 0.34255 0.34920 0.35310 0.35852 Alpha virt. eigenvalues -- 0.36217 0.36502 0.37150 0.37373 0.37669 Alpha virt. eigenvalues -- 0.38274 0.38400 0.38699 0.39252 0.39896 Alpha virt. eigenvalues -- 0.40004 0.40927 0.41263 0.41602 0.41685 Alpha virt. eigenvalues -- 0.42120 0.42791 0.43261 0.43715 0.44434 Alpha virt. eigenvalues -- 0.44643 0.44827 0.45334 0.45747 0.46471 Alpha virt. eigenvalues -- 0.46866 0.47128 0.47826 0.48337 0.48796 Alpha virt. eigenvalues -- 0.49319 0.49710 0.49837 0.50259 0.50676 Alpha virt. eigenvalues -- 0.51704 0.52465 0.52858 0.53276 0.53994 Alpha virt. eigenvalues -- 0.54407 0.54579 0.55173 0.55608 0.56586 Alpha virt. eigenvalues -- 0.57269 0.57535 0.57714 0.57906 0.58401 Alpha virt. eigenvalues -- 0.59396 0.59835 0.60864 0.61075 0.61648 Alpha virt. eigenvalues -- 0.61795 0.62388 0.63258 0.63824 0.64396 Alpha virt. eigenvalues -- 0.64824 0.65786 0.66167 0.67357 0.68036 Alpha virt. eigenvalues -- 0.68474 0.69843 0.70088 0.71029 0.71709 Alpha virt. eigenvalues -- 0.72187 0.73463 0.73647 0.74129 0.74983 Alpha virt. eigenvalues -- 0.75187 0.75758 0.76699 0.77478 0.78510 Alpha virt. eigenvalues -- 0.78781 0.79271 0.79876 0.80179 0.81187 Alpha virt. eigenvalues -- 0.81816 0.82141 0.82445 0.82653 0.83138 Alpha virt. eigenvalues -- 0.84060 0.84673 0.84933 0.85437 0.86628 Alpha virt. eigenvalues -- 0.87597 0.87951 0.88194 0.88978 0.89118 Alpha virt. eigenvalues -- 0.89329 0.90492 0.91268 0.91602 0.92609 Alpha virt. eigenvalues -- 0.93265 0.93409 0.94019 0.94273 0.95074 Alpha virt. eigenvalues -- 0.96104 0.96753 0.97150 0.97437 0.97770 Alpha virt. eigenvalues -- 0.98964 0.99383 0.99762 1.00032 1.01172 Alpha virt. eigenvalues -- 1.01868 1.02431 1.03149 1.03569 1.04598 Alpha virt. eigenvalues -- 1.05098 1.05380 1.06271 1.06507 1.06970 Alpha virt. eigenvalues -- 1.07838 1.07911 1.08439 1.09565 1.10000 Alpha virt. eigenvalues -- 1.10926 1.11477 1.12272 1.12667 1.13638 Alpha virt. eigenvalues -- 1.13876 1.14460 1.14702 1.16032 1.16874 Alpha virt. eigenvalues -- 1.17785 1.18210 1.18568 1.19469 1.19749 Alpha virt. eigenvalues -- 1.20350 1.20959 1.21501 1.22034 1.23284 Alpha virt. eigenvalues -- 1.23788 1.24649 1.25270 1.25569 1.26813 Alpha virt. eigenvalues -- 1.27156 1.28067 1.29388 1.30269 1.30456 Alpha virt. eigenvalues -- 1.31232 1.31871 1.32814 1.33334 1.34300 Alpha virt. eigenvalues -- 1.35517 1.35858 1.36976 1.37581 1.38348 Alpha virt. eigenvalues -- 1.39383 1.39824 1.40430 1.41670 1.41971 Alpha virt. eigenvalues -- 1.43295 1.44531 1.45037 1.45388 1.45983 Alpha virt. eigenvalues -- 1.46512 1.47589 1.48088 1.49391 1.49630 Alpha virt. eigenvalues -- 1.50369 1.50731 1.51746 1.52603 1.53616 Alpha virt. eigenvalues -- 1.54320 1.55112 1.55532 1.55838 1.56267 Alpha virt. eigenvalues -- 1.56831 1.57966 1.58619 1.59257 1.59693 Alpha virt. eigenvalues -- 1.59911 1.61249 1.61636 1.61937 1.62627 Alpha virt. eigenvalues -- 1.63145 1.64110 1.64255 1.65003 1.65722 Alpha virt. eigenvalues -- 1.66086 1.66381 1.67900 1.68210 1.68525 Alpha virt. eigenvalues -- 1.68888 1.70138 1.71499 1.71776 1.72389 Alpha virt. eigenvalues -- 1.73228 1.74078 1.75550 1.76023 1.76623 Alpha virt. eigenvalues -- 1.76929 1.78105 1.79078 1.79681 1.80955 Alpha virt. eigenvalues -- 1.80984 1.81696 1.82147 1.83248 1.84030 Alpha virt. eigenvalues -- 1.84602 1.85505 1.86608 1.87236 1.88151 Alpha virt. eigenvalues -- 1.88904 1.90294 1.90644 1.90766 1.92626 Alpha virt. eigenvalues -- 1.93485 1.94395 1.95216 1.96070 1.97366 Alpha virt. eigenvalues -- 1.98785 1.99194 1.99482 2.00909 2.01479 Alpha virt. eigenvalues -- 2.02115 2.02589 2.03665 2.04351 2.05303 Alpha virt. eigenvalues -- 2.05929 2.07225 2.08707 2.09567 2.09885 Alpha virt. eigenvalues -- 2.10792 2.12492 2.13447 2.14218 2.15241 Alpha virt. eigenvalues -- 2.15994 2.16932 2.17411 2.18498 2.18870 Alpha virt. eigenvalues -- 2.19264 2.20452 2.20905 2.22718 2.23280 Alpha virt. eigenvalues -- 2.24099 2.24484 2.25474 2.26572 2.27760 Alpha virt. eigenvalues -- 2.29504 2.30642 2.32462 2.34113 2.35270 Alpha virt. eigenvalues -- 2.36289 2.37336 2.37794 2.38596 2.39406 Alpha virt. eigenvalues -- 2.40870 2.43146 2.43572 2.45915 2.46915 Alpha virt. eigenvalues -- 2.47458 2.48551 2.49307 2.51124 2.52632 Alpha virt. eigenvalues -- 2.54395 2.56681 2.57064 2.58794 2.60520 Alpha virt. eigenvalues -- 2.63767 2.64459 2.66277 2.67920 2.70125 Alpha virt. eigenvalues -- 2.71725 2.73318 2.75246 2.77593 2.78484 Alpha virt. eigenvalues -- 2.80090 2.82838 2.83850 2.85172 2.89441 Alpha virt. eigenvalues -- 2.90336 2.91313 2.93399 2.95410 2.97172 Alpha virt. eigenvalues -- 3.00346 3.01403 3.02015 3.03533 3.05750 Alpha virt. eigenvalues -- 3.07417 3.11093 3.13169 3.17068 3.18056 Alpha virt. eigenvalues -- 3.21662 3.25240 3.26418 3.28164 3.30063 Alpha virt. eigenvalues -- 3.30318 3.32790 3.33690 3.34652 3.36238 Alpha virt. eigenvalues -- 3.37105 3.37700 3.39173 3.40765 3.42674 Alpha virt. eigenvalues -- 3.44357 3.44987 3.45984 3.46937 3.47573 Alpha virt. eigenvalues -- 3.48891 3.50732 3.51181 3.53130 3.53983 Alpha virt. eigenvalues -- 3.54544 3.55196 3.56611 3.56938 3.57674 Alpha virt. eigenvalues -- 3.59026 3.61091 3.61567 3.62762 3.63802 Alpha virt. eigenvalues -- 3.65251 3.66308 3.66866 3.67071 3.69459 Alpha virt. eigenvalues -- 3.70517 3.71969 3.73166 3.73748 3.74308 Alpha virt. eigenvalues -- 3.74622 3.76102 3.77689 3.77801 3.79519 Alpha virt. eigenvalues -- 3.80928 3.81553 3.81952 3.82959 3.84270 Alpha virt. eigenvalues -- 3.84904 3.86890 3.88984 3.89525 3.91073 Alpha virt. eigenvalues -- 3.91297 3.92597 3.94472 3.95583 3.96147 Alpha virt. eigenvalues -- 3.96990 3.98481 3.99654 4.01894 4.02966 Alpha virt. eigenvalues -- 4.03316 4.03992 4.06592 4.07066 4.08083 Alpha virt. eigenvalues -- 4.09021 4.10393 4.10994 4.11563 4.13130 Alpha virt. eigenvalues -- 4.14304 4.15313 4.16537 4.18246 4.19943 Alpha virt. eigenvalues -- 4.21650 4.22579 4.24052 4.24592 4.26005 Alpha virt. eigenvalues -- 4.27322 4.29120 4.30212 4.31992 4.33890 Alpha virt. eigenvalues -- 4.34957 4.36421 4.37576 4.38582 4.40431 Alpha virt. eigenvalues -- 4.41658 4.42191 4.42587 4.45654 4.46812 Alpha virt. eigenvalues -- 4.48590 4.49911 4.51335 4.51807 4.53606 Alpha virt. eigenvalues -- 4.54368 4.56159 4.57670 4.58609 4.59517 Alpha virt. eigenvalues -- 4.61090 4.61816 4.63795 4.63956 4.65300 Alpha virt. eigenvalues -- 4.66582 4.68499 4.68780 4.72389 4.73733 Alpha virt. eigenvalues -- 4.75755 4.76661 4.77767 4.78474 4.80222 Alpha virt. eigenvalues -- 4.81580 4.83519 4.84331 4.87622 4.88156 Alpha virt. eigenvalues -- 4.89247 4.90455 4.93302 4.94412 4.95825 Alpha virt. eigenvalues -- 4.96842 4.99063 5.01531 5.01973 5.04651 Alpha virt. eigenvalues -- 5.06158 5.07801 5.08470 5.09749 5.11406 Alpha virt. eigenvalues -- 5.12558 5.14065 5.14458 5.14811 5.16146 Alpha virt. eigenvalues -- 5.17527 5.18490 5.20563 5.21373 5.23785 Alpha virt. eigenvalues -- 5.25170 5.26568 5.28119 5.29707 5.29884 Alpha virt. eigenvalues -- 5.31552 5.33562 5.34735 5.36410 5.37383 Alpha virt. eigenvalues -- 5.38995 5.40940 5.41771 5.42214 5.43372 Alpha virt. eigenvalues -- 5.48414 5.48568 5.49945 5.52846 5.53062 Alpha virt. eigenvalues -- 5.57556 5.59425 5.61465 5.62946 5.63613 Alpha virt. eigenvalues -- 5.67907 5.69256 5.71647 5.72748 5.78582 Alpha virt. eigenvalues -- 5.81543 5.85506 5.86616 5.87094 5.88847 Alpha virt. eigenvalues -- 5.89761 5.93100 5.94834 5.95735 5.96870 Alpha virt. eigenvalues -- 5.99663 6.01782 6.04528 6.07670 6.10285 Alpha virt. eigenvalues -- 6.13003 6.14588 6.18871 6.19688 6.23263 Alpha virt. eigenvalues -- 6.29437 6.32561 6.40242 6.43903 6.49628 Alpha virt. eigenvalues -- 6.52051 6.53090 6.57903 6.58433 6.59393 Alpha virt. eigenvalues -- 6.62055 6.63358 6.65532 6.68927 6.68964 Alpha virt. eigenvalues -- 6.71769 6.76962 6.79142 6.79897 6.80374 Alpha virt. eigenvalues -- 6.82171 6.88597 6.93426 6.96996 7.06076 Alpha virt. eigenvalues -- 7.07805 7.12691 7.16059 7.17978 7.21523 Alpha virt. eigenvalues -- 7.23614 7.24708 7.33664 7.41436 7.45792 Alpha virt. eigenvalues -- 7.55012 7.66992 7.78174 7.87340 7.96730 Alpha virt. eigenvalues -- 8.25153 8.35202 13.40543 14.74183 16.74777 Alpha virt. eigenvalues -- 17.28533 17.57835 17.76732 18.16908 18.33333 Alpha virt. eigenvalues -- 19.41652 Beta occ. eigenvalues -- -19.36632 -19.30567 -19.25354 -10.35525 -10.34958 Beta occ. eigenvalues -- -10.30331 -10.28573 -10.28133 -10.27186 -1.28032 Beta occ. eigenvalues -- -1.13139 -0.96401 -0.90856 -0.86137 -0.79815 Beta occ. eigenvalues -- -0.77600 -0.70995 -0.66869 -0.60736 -0.60302 Beta occ. eigenvalues -- -0.58312 -0.56888 -0.54206 -0.53143 -0.52628 Beta occ. eigenvalues -- -0.50202 -0.47694 -0.47012 -0.46104 -0.45270 Beta occ. eigenvalues -- -0.44510 -0.43565 -0.42530 -0.40305 -0.36348 Beta occ. eigenvalues -- -0.34948 Beta virt. eigenvalues -- -0.03158 0.02577 0.03374 0.03787 0.04360 Beta virt. eigenvalues -- 0.05149 0.05211 0.05590 0.06434 0.06537 Beta virt. eigenvalues -- 0.07334 0.07902 0.08419 0.09483 0.09885 Beta virt. eigenvalues -- 0.10751 0.10860 0.11333 0.11853 0.12049 Beta virt. eigenvalues -- 0.12725 0.13065 0.13317 0.13470 0.13813 Beta virt. eigenvalues -- 0.14061 0.14825 0.15221 0.15682 0.16111 Beta virt. eigenvalues -- 0.16601 0.16764 0.17499 0.18203 0.18674 Beta virt. eigenvalues -- 0.19449 0.19862 0.20062 0.20852 0.21293 Beta virt. eigenvalues -- 0.21862 0.22318 0.23223 0.23238 0.23731 Beta virt. eigenvalues -- 0.23924 0.24370 0.25093 0.25512 0.25849 Beta virt. eigenvalues -- 0.26139 0.27150 0.27178 0.27553 0.28232 Beta virt. eigenvalues -- 0.28618 0.28820 0.29742 0.30068 0.30187 Beta virt. eigenvalues -- 0.30984 0.31299 0.31598 0.32404 0.32802 Beta virt. eigenvalues -- 0.33149 0.33794 0.34302 0.34978 0.35384 Beta virt. eigenvalues -- 0.35875 0.36251 0.36533 0.37189 0.37411 Beta virt. eigenvalues -- 0.37713 0.38291 0.38422 0.38727 0.39295 Beta virt. eigenvalues -- 0.39921 0.40067 0.40933 0.41288 0.41645 Beta virt. eigenvalues -- 0.41747 0.42136 0.42843 0.43273 0.43740 Beta virt. eigenvalues -- 0.44459 0.44670 0.44840 0.45350 0.45804 Beta virt. eigenvalues -- 0.46508 0.46916 0.47200 0.47857 0.48353 Beta virt. eigenvalues -- 0.48821 0.49359 0.49736 0.49849 0.50290 Beta virt. eigenvalues -- 0.50701 0.51718 0.52511 0.52959 0.53343 Beta virt. eigenvalues -- 0.54024 0.54426 0.54588 0.55249 0.55609 Beta virt. eigenvalues -- 0.56615 0.57342 0.57570 0.57766 0.57934 Beta virt. eigenvalues -- 0.58450 0.59408 0.59878 0.60964 0.61092 Beta virt. eigenvalues -- 0.61734 0.61815 0.62404 0.63303 0.63876 Beta virt. eigenvalues -- 0.64493 0.64856 0.65819 0.66241 0.67388 Beta virt. eigenvalues -- 0.68104 0.68536 0.69863 0.70095 0.71061 Beta virt. eigenvalues -- 0.71798 0.72218 0.73506 0.73673 0.74182 Beta virt. eigenvalues -- 0.75048 0.75337 0.75825 0.76801 0.77561 Beta virt. eigenvalues -- 0.78574 0.78839 0.79329 0.79957 0.80302 Beta virt. eigenvalues -- 0.81257 0.81855 0.82189 0.82491 0.82732 Beta virt. eigenvalues -- 0.83223 0.84104 0.84709 0.85029 0.85599 Beta virt. eigenvalues -- 0.86711 0.87673 0.88097 0.88286 0.89058 Beta virt. eigenvalues -- 0.89205 0.89385 0.90530 0.91351 0.91679 Beta virt. eigenvalues -- 0.92728 0.93310 0.93459 0.94051 0.94318 Beta virt. eigenvalues -- 0.95251 0.96181 0.96814 0.97216 0.97553 Beta virt. eigenvalues -- 0.97844 0.99074 0.99432 0.99820 1.00091 Beta virt. eigenvalues -- 1.01241 1.02118 1.02544 1.03200 1.03588 Beta virt. eigenvalues -- 1.04755 1.05131 1.05411 1.06387 1.06584 Beta virt. eigenvalues -- 1.07073 1.07863 1.07943 1.08684 1.09643 Beta virt. eigenvalues -- 1.10043 1.11010 1.11556 1.12358 1.12715 Beta virt. eigenvalues -- 1.13683 1.13900 1.14497 1.14869 1.16078 Beta virt. eigenvalues -- 1.16921 1.17874 1.18261 1.18614 1.19531 Beta virt. eigenvalues -- 1.19875 1.20392 1.20993 1.21521 1.22091 Beta virt. eigenvalues -- 1.23338 1.23811 1.24755 1.25305 1.25610 Beta virt. eigenvalues -- 1.26853 1.27263 1.28103 1.29428 1.30364 Beta virt. eigenvalues -- 1.30479 1.31244 1.32002 1.32874 1.33380 Beta virt. eigenvalues -- 1.34369 1.35615 1.35909 1.37017 1.37606 Beta virt. eigenvalues -- 1.38386 1.39456 1.39868 1.40487 1.41706 Beta virt. eigenvalues -- 1.42008 1.43320 1.44603 1.45159 1.45459 Beta virt. eigenvalues -- 1.46104 1.46616 1.47700 1.48116 1.49441 Beta virt. eigenvalues -- 1.49679 1.50470 1.50785 1.51801 1.52631 Beta virt. eigenvalues -- 1.53648 1.54386 1.55146 1.55655 1.55869 Beta virt. eigenvalues -- 1.56379 1.57047 1.57987 1.58643 1.59284 Beta virt. eigenvalues -- 1.59779 1.59980 1.61312 1.61682 1.61956 Beta virt. eigenvalues -- 1.62688 1.63199 1.64167 1.64298 1.65057 Beta virt. eigenvalues -- 1.65826 1.66191 1.66429 1.67938 1.68251 Beta virt. eigenvalues -- 1.68559 1.68903 1.70179 1.71560 1.71868 Beta virt. eigenvalues -- 1.72447 1.73290 1.74222 1.75628 1.76109 Beta virt. eigenvalues -- 1.76666 1.76951 1.78163 1.79155 1.79718 Beta virt. eigenvalues -- 1.81009 1.81059 1.81749 1.82174 1.83387 Beta virt. eigenvalues -- 1.84119 1.84704 1.85561 1.86672 1.87309 Beta virt. eigenvalues -- 1.88170 1.88963 1.90345 1.90807 1.90835 Beta virt. eigenvalues -- 1.92689 1.93669 1.94527 1.95267 1.96150 Beta virt. eigenvalues -- 1.97500 1.98865 1.99369 1.99594 2.00980 Beta virt. eigenvalues -- 2.01795 2.02213 2.02707 2.03769 2.04494 Beta virt. eigenvalues -- 2.05492 2.06137 2.07639 2.08959 2.09860 Beta virt. eigenvalues -- 2.10000 2.11156 2.12850 2.13658 2.14356 Beta virt. eigenvalues -- 2.15418 2.16067 2.17226 2.17815 2.18767 Beta virt. eigenvalues -- 2.19074 2.20151 2.20675 2.21180 2.22949 Beta virt. eigenvalues -- 2.23596 2.24371 2.25064 2.25817 2.26738 Beta virt. eigenvalues -- 2.28009 2.29854 2.30957 2.32914 2.34203 Beta virt. eigenvalues -- 2.35468 2.36621 2.37446 2.38136 2.38921 Beta virt. eigenvalues -- 2.39762 2.41035 2.43529 2.44064 2.46042 Beta virt. eigenvalues -- 2.47149 2.47853 2.48982 2.49538 2.51244 Beta virt. eigenvalues -- 2.53174 2.54634 2.56807 2.57294 2.58861 Beta virt. eigenvalues -- 2.60740 2.63926 2.64598 2.66548 2.68097 Beta virt. eigenvalues -- 2.70292 2.71852 2.73561 2.75722 2.77783 Beta virt. eigenvalues -- 2.78881 2.80339 2.83327 2.84134 2.85354 Beta virt. eigenvalues -- 2.89653 2.90475 2.91613 2.93613 2.95842 Beta virt. eigenvalues -- 2.97330 3.00687 3.01469 3.02372 3.03628 Beta virt. eigenvalues -- 3.05836 3.07518 3.11141 3.13247 3.17295 Beta virt. eigenvalues -- 3.18436 3.22498 3.25436 3.26468 3.28251 Beta virt. eigenvalues -- 3.30242 3.30598 3.32812 3.33819 3.35232 Beta virt. eigenvalues -- 3.36698 3.37355 3.38171 3.39263 3.40830 Beta virt. eigenvalues -- 3.42808 3.44450 3.45026 3.46064 3.46984 Beta virt. eigenvalues -- 3.47690 3.48970 3.50766 3.51198 3.53209 Beta virt. eigenvalues -- 3.54018 3.54573 3.55257 3.56633 3.56976 Beta virt. eigenvalues -- 3.57704 3.59042 3.61130 3.61586 3.62811 Beta virt. eigenvalues -- 3.63830 3.65363 3.66370 3.66903 3.67122 Beta virt. eigenvalues -- 3.69485 3.70611 3.71995 3.73181 3.73774 Beta virt. eigenvalues -- 3.74337 3.74660 3.76128 3.77722 3.77852 Beta virt. eigenvalues -- 3.79582 3.81003 3.81572 3.82058 3.82992 Beta virt. eigenvalues -- 3.84359 3.84952 3.86981 3.89033 3.89570 Beta virt. eigenvalues -- 3.91140 3.91345 3.92655 3.94513 3.95619 Beta virt. eigenvalues -- 3.96223 3.97030 3.98675 3.99758 4.01945 Beta virt. eigenvalues -- 4.03012 4.03377 4.04079 4.06637 4.07145 Beta virt. eigenvalues -- 4.08158 4.09052 4.10515 4.11078 4.11698 Beta virt. eigenvalues -- 4.13164 4.14375 4.15464 4.16598 4.18357 Beta virt. eigenvalues -- 4.20195 4.21822 4.22606 4.24242 4.24668 Beta virt. eigenvalues -- 4.26288 4.27469 4.29234 4.30288 4.32158 Beta virt. eigenvalues -- 4.33979 4.35117 4.36526 4.37976 4.39334 Beta virt. eigenvalues -- 4.40586 4.42028 4.42369 4.42893 4.45781 Beta virt. eigenvalues -- 4.46911 4.49472 4.50090 4.51645 4.51837 Beta virt. eigenvalues -- 4.53941 4.54442 4.56373 4.57976 4.58725 Beta virt. eigenvalues -- 4.59551 4.61218 4.62182 4.63875 4.64566 Beta virt. eigenvalues -- 4.65464 4.67151 4.68811 4.69050 4.72445 Beta virt. eigenvalues -- 4.73758 4.75850 4.76891 4.77840 4.78537 Beta virt. eigenvalues -- 4.80497 4.81656 4.83779 4.84583 4.87695 Beta virt. eigenvalues -- 4.88228 4.89287 4.90530 4.93356 4.94484 Beta virt. eigenvalues -- 4.96114 4.96901 4.99132 5.01547 5.01997 Beta virt. eigenvalues -- 5.04772 5.06188 5.07871 5.08564 5.09806 Beta virt. eigenvalues -- 5.11426 5.12753 5.14135 5.14520 5.14946 Beta virt. eigenvalues -- 5.16220 5.17558 5.18565 5.20605 5.21420 Beta virt. eigenvalues -- 5.23901 5.25220 5.26664 5.28199 5.29733 Beta virt. eigenvalues -- 5.29928 5.31570 5.33602 5.34809 5.36443 Beta virt. eigenvalues -- 5.37409 5.39103 5.40984 5.41786 5.42247 Beta virt. eigenvalues -- 5.43406 5.48433 5.48602 5.50010 5.52882 Beta virt. eigenvalues -- 5.53109 5.57646 5.59459 5.61698 5.62991 Beta virt. eigenvalues -- 5.63787 5.68008 5.69422 5.71961 5.72842 Beta virt. eigenvalues -- 5.78806 5.81593 5.85588 5.86802 5.87732 Beta virt. eigenvalues -- 5.89138 5.90635 5.93440 5.95591 5.95812 Beta virt. eigenvalues -- 5.97074 5.99929 6.01856 6.05239 6.07917 Beta virt. eigenvalues -- 6.10403 6.13197 6.15592 6.20252 6.20910 Beta virt. eigenvalues -- 6.26740 6.31200 6.34783 6.40608 6.46290 Beta virt. eigenvalues -- 6.49793 6.53351 6.54788 6.58453 6.59111 Beta virt. eigenvalues -- 6.61058 6.62379 6.63683 6.66829 6.68972 Beta virt. eigenvalues -- 6.70207 6.72419 6.77180 6.79744 6.81956 Beta virt. eigenvalues -- 6.84931 6.86447 6.90105 6.96509 7.00151 Beta virt. eigenvalues -- 7.06182 7.07882 7.17018 7.17911 7.18370 Beta virt. eigenvalues -- 7.22706 7.24746 7.26357 7.35129 7.41526 Beta virt. eigenvalues -- 7.48701 7.55136 7.67013 7.79083 7.88688 Beta virt. eigenvalues -- 7.96736 8.26193 8.35204 13.43347 14.75681 Beta virt. eigenvalues -- 16.74778 17.28539 17.57857 17.76732 18.16911 Beta virt. eigenvalues -- 18.33346 19.41656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418027 0.485236 0.016083 -0.003790 -0.057461 -0.039519 2 C 0.485236 6.980594 0.443533 0.426849 -0.691428 0.040878 3 H 0.016083 0.443533 0.367824 -0.013032 -0.100960 0.010445 4 H -0.003790 0.426849 -0.013032 0.415210 -0.045521 0.004390 5 C -0.057461 -0.691428 -0.100960 -0.045521 6.311033 -0.609636 6 C -0.039519 0.040878 0.010445 0.004390 -0.609636 6.633746 7 H -0.006577 -0.012438 -0.008879 0.002748 0.008825 0.224787 8 H -0.059491 -0.154509 -0.009751 -0.006822 -0.003810 0.280052 9 C 0.010018 -0.003740 0.002781 -0.001233 0.037767 -0.022499 10 H 0.003580 0.018968 0.001303 -0.000434 -0.014486 -0.035949 11 H 0.001129 -0.003437 0.001172 -0.000979 0.044521 -0.061891 12 C -0.002006 -0.018430 -0.000078 -0.000440 -0.065691 0.025235 13 H -0.000202 0.000523 -0.000102 0.000047 -0.010838 0.025010 14 H 0.000241 0.001004 0.000079 0.000013 -0.000119 -0.025192 15 C 0.001921 -0.035754 -0.007908 -0.018210 -0.199822 -0.082648 16 H -0.004060 -0.041561 -0.003599 -0.003015 0.037027 -0.029602 17 H -0.000523 0.014302 -0.001810 0.000568 -0.080442 -0.042858 18 H 0.000376 -0.009401 0.001231 -0.005396 -0.090947 0.029963 19 O 0.018613 0.021951 0.007188 0.001382 -0.780581 0.352986 20 H -0.007864 -0.064101 -0.003339 -0.001474 0.106000 -0.060315 21 O 0.000553 0.000295 0.000105 -0.000123 0.004729 0.032803 22 O 0.000096 0.005005 -0.000220 0.000388 -0.033649 0.065911 7 8 9 10 11 12 1 H -0.006577 -0.059491 0.010018 0.003580 0.001129 -0.002006 2 C -0.012438 -0.154509 -0.003740 0.018968 -0.003437 -0.018430 3 H -0.008879 -0.009751 0.002781 0.001303 0.001172 -0.000078 4 H 0.002748 -0.006822 -0.001233 -0.000434 -0.000979 -0.000440 5 C 0.008825 -0.003810 0.037767 -0.014486 0.044521 -0.065691 6 C 0.224787 0.280052 -0.022499 -0.035949 -0.061891 0.025235 7 H 0.584537 0.037297 -0.073459 0.003742 -0.040996 0.014588 8 H 0.037297 0.727853 -0.174809 -0.037603 -0.020217 0.050346 9 C -0.073459 -0.174809 6.068547 0.503160 0.428593 -0.226871 10 H 0.003742 -0.037603 0.503160 0.469274 -0.006832 -0.073056 11 H -0.040996 -0.020217 0.428593 -0.006832 0.517114 -0.074426 12 C 0.014588 0.050346 -0.226871 -0.073056 -0.074426 5.968250 13 H 0.001037 0.013351 -0.109230 -0.015596 -0.052676 0.418045 14 H -0.001892 -0.001442 0.017325 -0.004042 0.020697 0.337063 15 C -0.007479 0.034154 -0.046904 -0.010981 -0.012956 0.009380 16 H -0.001819 0.013431 0.001545 -0.001521 0.000724 0.003716 17 H 0.008299 0.005426 -0.000076 -0.006563 -0.013056 0.004473 18 H -0.002547 -0.001488 -0.003609 0.001296 0.000255 -0.001343 19 O -0.001095 -0.019310 -0.006843 0.005292 -0.000469 0.003888 20 H -0.001119 0.023146 0.017037 -0.023687 0.002781 0.001579 21 O -0.023935 -0.016513 0.065574 0.016581 0.003911 -0.096182 22 O -0.057886 0.002873 -0.024338 -0.004860 0.003090 -0.012366 13 14 15 16 17 18 1 H -0.000202 0.000241 0.001921 -0.004060 -0.000523 0.000376 2 C 0.000523 0.001004 -0.035754 -0.041561 0.014302 -0.009401 3 H -0.000102 0.000079 -0.007908 -0.003599 -0.001810 0.001231 4 H 0.000047 0.000013 -0.018210 -0.003015 0.000568 -0.005396 5 C -0.010838 -0.000119 -0.199822 0.037027 -0.080442 -0.090947 6 C 0.025010 -0.025192 -0.082648 -0.029602 -0.042858 0.029963 7 H 0.001037 -0.001892 -0.007479 -0.001819 0.008299 -0.002547 8 H 0.013351 -0.001442 0.034154 0.013431 0.005426 -0.001488 9 C -0.109230 0.017325 -0.046904 0.001545 -0.000076 -0.003609 10 H -0.015596 -0.004042 -0.010981 -0.001521 -0.006563 0.001296 11 H -0.052676 0.020697 -0.012956 0.000724 -0.013056 0.000255 12 C 0.418045 0.337063 0.009380 0.003716 0.004473 -0.001343 13 H 0.503823 -0.062133 0.002655 0.000075 0.001773 -0.000115 14 H -0.062133 0.439085 0.000497 -0.000085 0.000269 -0.000204 15 C 0.002655 0.000497 6.453664 0.398395 0.377178 0.472127 16 H 0.000075 -0.000085 0.398395 0.372129 0.011591 -0.022273 17 H 0.001773 0.000269 0.377178 0.011591 0.412690 -0.032225 18 H -0.000115 -0.000204 0.472127 -0.022273 -0.032225 0.459632 19 O 0.001668 0.000229 0.043294 -0.001944 0.005232 -0.001446 20 H -0.000115 0.000103 0.015721 -0.001760 0.023827 -0.004063 21 O 0.061324 -0.082198 -0.005856 -0.001135 -0.002779 0.000396 22 O 0.003348 -0.000026 0.002261 -0.000406 0.000911 0.000062 19 20 21 22 1 H 0.018613 -0.007864 0.000553 0.000096 2 C 0.021951 -0.064101 0.000295 0.005005 3 H 0.007188 -0.003339 0.000105 -0.000220 4 H 0.001382 -0.001474 -0.000123 0.000388 5 C -0.780581 0.106000 0.004729 -0.033649 6 C 0.352986 -0.060315 0.032803 0.065911 7 H -0.001095 -0.001119 -0.023935 -0.057886 8 H -0.019310 0.023146 -0.016513 0.002873 9 C -0.006843 0.017037 0.065574 -0.024338 10 H 0.005292 -0.023687 0.016581 -0.004860 11 H -0.000469 0.002781 0.003911 0.003090 12 C 0.003888 0.001579 -0.096182 -0.012366 13 H 0.001668 -0.000115 0.061324 0.003348 14 H 0.000229 0.000103 -0.082198 -0.000026 15 C 0.043294 0.015721 -0.005856 0.002261 16 H -0.001944 -0.001760 -0.001135 -0.000406 17 H 0.005232 0.023827 -0.002779 0.000911 18 H -0.001446 -0.004063 0.000396 0.000062 19 O 9.171193 0.095142 -0.001746 0.000432 20 H 0.095142 0.750900 -0.000235 -0.000458 21 O -0.001746 -0.000235 8.530027 -0.292214 22 O 0.000432 -0.000458 -0.292214 8.671411 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000839 -0.006210 -0.000168 -0.003357 0.011389 -0.004111 2 C -0.006210 0.010709 0.000788 0.004991 -0.013578 0.001521 3 H -0.000168 0.000788 0.000433 0.000537 -0.002030 -0.000537 4 H -0.003357 0.004991 0.000537 0.004610 -0.007630 -0.000634 5 C 0.011389 -0.013578 -0.002030 -0.007630 0.020944 0.008084 6 C -0.004111 0.001521 -0.000537 -0.000634 0.008084 0.001658 7 H 0.001792 -0.005546 0.000529 -0.000840 0.005404 -0.013498 8 H 0.002214 -0.000040 -0.000102 -0.000176 -0.005592 0.006443 9 C 0.001015 -0.004279 -0.000233 -0.001326 0.004733 -0.002184 10 H -0.000091 -0.002613 -0.000047 -0.000276 0.009319 -0.014570 11 H -0.000042 -0.001367 -0.000071 -0.000167 0.005236 -0.004276 12 C 0.000249 -0.000421 -0.000053 -0.000077 -0.000187 0.001175 13 H 0.000043 0.000402 0.000040 0.000007 -0.003550 0.002815 14 H 0.000053 0.000866 0.000061 0.000052 -0.004373 0.005026 15 C -0.001005 0.008219 0.000670 0.003163 -0.014088 0.004766 16 H 0.000285 0.000993 0.000071 0.000443 -0.002917 0.003163 17 H -0.000018 0.003738 0.000162 0.000988 -0.007254 0.006805 18 H -0.000441 -0.001789 -0.000003 -0.001084 0.003993 -0.004888 19 O -0.001030 0.002831 0.000155 0.000936 -0.004646 0.002950 20 H 0.000338 0.000212 -0.000008 -0.000028 -0.001154 0.001735 21 O -0.000034 -0.001777 -0.000086 -0.000100 0.008368 -0.011897 22 O -0.000068 0.002127 -0.000072 0.000130 -0.004835 0.013601 7 8 9 10 11 12 1 H 0.001792 0.002214 0.001015 -0.000091 -0.000042 0.000249 2 C -0.005546 -0.000040 -0.004279 -0.002613 -0.001367 -0.000421 3 H 0.000529 -0.000102 -0.000233 -0.000047 -0.000071 -0.000053 4 H -0.000840 -0.000176 -0.001326 -0.000276 -0.000167 -0.000077 5 C 0.005404 -0.005592 0.004733 0.009319 0.005236 -0.000187 6 C -0.013498 0.006443 -0.002184 -0.014570 -0.004276 0.001175 7 H 0.021200 -0.001810 -0.004252 0.007267 0.006757 0.003588 8 H -0.001810 0.002670 -0.000748 0.000086 0.003109 0.000589 9 C -0.004252 -0.000748 0.033488 -0.007702 -0.009895 -0.001784 10 H 0.007267 0.000086 -0.007702 0.025143 0.008353 -0.002589 11 H 0.006757 0.003109 -0.009895 0.008353 -0.006941 0.002850 12 C 0.003588 0.000589 -0.001784 -0.002589 0.002850 0.007051 13 H -0.003946 -0.000906 0.004181 -0.010028 0.000082 -0.012274 14 H -0.005955 -0.001406 0.009382 -0.001657 -0.002791 -0.004200 15 C -0.006732 -0.002507 0.000042 -0.003008 -0.000946 -0.001052 16 H -0.001281 -0.000260 0.000207 0.000096 0.000593 -0.000250 17 H -0.003694 -0.000659 -0.002043 -0.002764 -0.000735 -0.000629 18 H 0.001304 0.000131 0.000682 0.000004 -0.000330 0.000226 19 O -0.001960 -0.000997 -0.001181 -0.003113 -0.000927 -0.000283 20 H -0.000176 -0.000126 0.000497 -0.000225 0.000340 -0.000021 21 O 0.017287 0.001851 -0.013297 0.004446 0.005044 -0.022580 22 O -0.020464 0.000883 0.006763 -0.002142 -0.003791 0.017558 13 14 15 16 17 18 1 H 0.000043 0.000053 -0.001005 0.000285 -0.000018 -0.000441 2 C 0.000402 0.000866 0.008219 0.000993 0.003738 -0.001789 3 H 0.000040 0.000061 0.000670 0.000071 0.000162 -0.000003 4 H 0.000007 0.000052 0.003163 0.000443 0.000988 -0.001084 5 C -0.003550 -0.004373 -0.014088 -0.002917 -0.007254 0.003993 6 C 0.002815 0.005026 0.004766 0.003163 0.006805 -0.004888 7 H -0.003946 -0.005955 -0.006732 -0.001281 -0.003694 0.001304 8 H -0.000906 -0.001406 -0.002507 -0.000260 -0.000659 0.000131 9 C 0.004181 0.009382 0.000042 0.000207 -0.002043 0.000682 10 H -0.010028 -0.001657 -0.003008 0.000096 -0.002764 0.000004 11 H 0.000082 -0.002791 -0.000946 0.000593 -0.000735 -0.000330 12 C -0.012274 -0.004200 -0.001052 -0.000250 -0.000629 0.000226 13 H 0.017054 0.007497 0.000805 -0.000078 0.000403 0.000047 14 H 0.007497 -0.001941 0.000858 -0.000021 0.000274 0.000026 15 C 0.000805 0.000858 0.004768 -0.000267 0.001615 0.002593 16 H -0.000078 -0.000021 -0.000267 -0.001532 -0.001630 0.002206 17 H 0.000403 0.000274 0.001615 -0.001630 0.001764 0.002111 18 H 0.000047 0.000026 0.002593 0.002206 0.002111 -0.004968 19 O 0.000262 0.000345 0.002453 0.000029 0.001473 -0.000258 20 H -0.000103 -0.000145 -0.000764 -0.000167 -0.000403 0.000469 21 O 0.001962 -0.000083 -0.002920 0.000312 -0.001013 -0.000066 22 O -0.000710 -0.006907 0.002962 0.000064 0.000827 -0.000060 19 20 21 22 1 H -0.001030 0.000338 -0.000034 -0.000068 2 C 0.002831 0.000212 -0.001777 0.002127 3 H 0.000155 -0.000008 -0.000086 -0.000072 4 H 0.000936 -0.000028 -0.000100 0.000130 5 C -0.004646 -0.001154 0.008368 -0.004835 6 C 0.002950 0.001735 -0.011897 0.013601 7 H -0.001960 -0.000176 0.017287 -0.020464 8 H -0.000997 -0.000126 0.001851 0.000883 9 C -0.001181 0.000497 -0.013297 0.006763 10 H -0.003113 -0.000225 0.004446 -0.002142 11 H -0.000927 0.000340 0.005044 -0.003791 12 C -0.000283 -0.000021 -0.022580 0.017558 13 H 0.000262 -0.000103 0.001962 -0.000710 14 H 0.000345 -0.000145 -0.000083 -0.006907 15 C 0.002453 -0.000764 -0.002920 0.002962 16 H 0.000029 -0.000167 0.000312 0.000064 17 H 0.001473 -0.000403 -0.001013 0.000827 18 H -0.000258 0.000469 -0.000066 -0.000060 19 O 0.002523 0.000014 -0.000411 0.000340 20 H 0.000014 -0.000327 0.000138 -0.000042 21 O -0.000411 0.000138 0.468671 -0.159282 22 O 0.000340 -0.000042 -0.159282 0.851885 Mulliken charges and spin densities: 1 2 1 H 0.225617 -0.000038 2 C -1.404339 -0.000224 3 H 0.297935 0.000035 4 H 0.248876 0.000162 5 C 2.235491 0.005636 6 C -0.716097 0.003146 7 H 0.354262 -0.005026 8 H 0.317837 0.002647 9 C -0.458738 0.012067 10 H 0.212416 0.003888 11 H 0.263946 0.000087 12 C -0.265676 -0.013114 13 H 0.218328 0.004006 14 H 0.360727 -0.005040 15 C -1.382731 -0.000374 16 H 0.274146 0.000057 17 H 0.313793 -0.000681 18 H 0.209718 -0.000095 19 O -0.915057 -0.000495 20 H 0.132293 0.000054 21 O -0.193382 0.294533 22 O -0.329365 0.698767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.631911 -0.000064 5 C 2.235491 0.005636 6 C -0.043999 0.000767 9 C 0.017624 0.016042 12 C 0.313379 -0.014148 15 C -0.585073 -0.001092 19 O -0.782764 -0.000441 21 O -0.193382 0.294533 22 O -0.329365 0.698767 APT charges: 1 1 H -0.004165 2 C 0.001803 3 H 0.001834 4 H -0.013134 5 C 0.523528 6 C -0.014816 7 H -0.002226 8 H -0.024196 9 C 0.031517 10 H -0.012566 11 H -0.013829 12 C 0.384629 13 H -0.023034 14 H -0.001744 15 C -0.026822 16 H 0.003089 17 H -0.017387 18 H -0.007639 19 O -0.630028 20 H 0.236758 21 O -0.286081 22 O -0.105495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.013661 5 C 0.523528 6 C -0.041238 9 C 0.005123 12 C 0.359852 15 C -0.048758 19 O -0.393270 21 O -0.286081 22 O -0.105495 Electronic spatial extent (au): = 1657.5271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5707 Y= -2.2832 Z= 0.5954 Tot= 2.4276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6504 YY= -53.5654 ZZ= -57.1569 XY= -7.1580 XZ= -5.7424 YZ= -0.9078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1929 YY= 4.8922 ZZ= 1.3007 XY= -7.1580 XZ= -5.7424 YZ= -0.9078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7141 YYY= -12.5132 ZZZ= -1.8133 XYY= -1.2612 XXY= -13.8892 XXZ= 1.0549 XZZ= 8.3903 YZZ= 2.0301 YYZ= 0.6575 XYZ= 3.7974 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1551.1760 YYYY= -338.8649 ZZZZ= -251.8231 XXXY= -40.5524 XXXZ= -34.8154 YYYX= 23.7484 YYYZ= 6.6957 ZZZX= 5.3293 ZZZY= -0.0903 XXYY= -309.1868 XXZZ= -299.4041 YYZZ= -102.4447 XXYZ= -7.1531 YYXZ= 1.0988 ZZXY= 0.4791 N-N= 4.890136314344D+02 E-N=-2.058115451886D+03 KE= 4.593148699691D+02 Exact polarizability: 95.774 -0.172 90.987 -1.196 -1.723 79.961 Approx polarizability: 89.956 1.913 101.470 0.798 -2.179 89.872 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01631 0.00582 0.00544 2 C(13) -0.00005 -0.05809 -0.02073 -0.01938 3 H(1) 0.00000 -0.00509 -0.00182 -0.00170 4 H(1) 0.00002 0.11062 0.03947 0.03690 5 C(13) 0.00152 1.71300 0.61124 0.57140 6 C(13) 0.00031 0.35225 0.12569 0.11750 7 H(1) 0.00041 1.82621 0.65164 0.60916 8 H(1) 0.00002 0.09362 0.03340 0.03123 9 C(13) 0.01319 14.82905 5.29138 4.94644 10 H(1) 0.00076 3.37499 1.20428 1.12578 11 H(1) -0.00004 -0.19767 -0.07054 -0.06594 12 C(13) -0.01095 -12.31112 -4.39291 -4.10655 13 H(1) 0.00194 8.65526 3.08841 2.88709 14 H(1) 0.00110 4.93906 1.76238 1.64749 15 C(13) -0.00007 -0.08218 -0.02932 -0.02741 16 H(1) 0.00000 0.00384 0.00137 0.00128 17 H(1) 0.00000 -0.00776 -0.00277 -0.00259 18 H(1) 0.00000 0.00713 0.00254 0.00238 19 O(17) -0.00007 0.04369 0.01559 0.01457 20 H(1) 0.00000 -0.00596 -0.00213 -0.00199 21 O(17) 0.04184 -25.36483 -9.05080 -8.46080 22 O(17) 0.03985 -24.15639 -8.61960 -8.05770 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001544 -0.000886 -0.000659 2 Atom 0.001950 -0.000910 -0.001040 3 Atom 0.002129 -0.000892 -0.001237 4 Atom 0.001185 -0.000571 -0.000614 5 Atom 0.005388 -0.002664 -0.002723 6 Atom 0.008736 -0.003952 -0.004784 7 Atom 0.014696 -0.006314 -0.008382 8 Atom 0.004395 -0.003223 -0.001171 9 Atom 0.024482 -0.009282 -0.015200 10 Atom 0.000759 0.001763 -0.002522 11 Atom 0.002382 -0.000039 -0.002343 12 Atom -0.000287 0.007405 -0.007118 13 Atom -0.008157 0.014161 -0.006003 14 Atom -0.007894 0.002424 0.005470 15 Atom 0.001932 -0.001025 -0.000907 16 Atom 0.001998 -0.001336 -0.000662 17 Atom 0.001458 -0.000717 -0.000741 18 Atom 0.001125 -0.000603 -0.000521 19 Atom 0.000895 0.000022 -0.000917 20 Atom 0.001276 -0.000317 -0.000959 21 Atom 1.103941 -0.724766 -0.379175 22 Atom 2.068540 -1.349909 -0.718631 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000268 0.000879 -0.000131 2 Atom -0.000317 0.000384 -0.000066 3 Atom -0.000888 0.000080 -0.000037 4 Atom -0.000122 0.000124 -0.000019 5 Atom 0.000670 -0.000587 -0.000012 6 Atom 0.004148 0.003379 0.000833 7 Atom 0.000090 -0.000792 -0.000211 8 Atom 0.001555 0.004732 0.000652 9 Atom 0.012171 0.000807 0.000228 10 Atom 0.003916 0.001352 0.002158 11 Atom 0.006684 -0.003705 -0.002929 12 Atom 0.007852 0.007097 0.009518 13 Atom 0.002267 0.000101 0.005808 14 Atom 0.004951 0.006432 0.012878 15 Atom 0.000600 -0.000909 -0.000175 16 Atom 0.000107 -0.001571 -0.000054 17 Atom 0.001109 -0.001093 -0.000453 18 Atom 0.000295 -0.000498 -0.000086 19 Atom 0.001377 0.000318 -0.000102 20 Atom 0.001061 0.000249 0.000118 21 Atom -0.423602 -0.918192 0.249812 22 Atom -0.795785 -1.657238 0.380625 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0010 -0.525 -0.187 -0.175 -0.2479 0.4590 0.8532 1 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 0.2422 0.8821 -0.4041 Bcc 0.0019 1.005 0.359 0.335 0.9380 -0.1065 0.3298 Baa -0.0011 -0.147 -0.052 -0.049 -0.1060 0.1709 0.9796 2 C(13) Bbb -0.0009 -0.126 -0.045 -0.042 0.1282 0.9792 -0.1570 Bcc 0.0020 0.273 0.097 0.091 0.9861 -0.1090 0.1257 Baa -0.0012 -0.662 -0.236 -0.221 0.0118 0.1342 0.9909 3 H(1) Bbb -0.0011 -0.604 -0.215 -0.201 0.2634 0.9555 -0.1325 Bcc 0.0024 1.266 0.452 0.422 0.9646 -0.2625 0.0240 Baa -0.0006 -0.333 -0.119 -0.111 -0.0519 0.2200 0.9741 4 H(1) Bbb -0.0006 -0.308 -0.110 -0.103 0.0823 0.9731 -0.2153 Bcc 0.0012 0.641 0.229 0.214 0.9953 -0.0690 0.0686 Baa -0.0028 -0.374 -0.133 -0.125 0.1017 -0.4762 0.8735 5 C(13) Bbb -0.0027 -0.362 -0.129 -0.121 -0.0376 0.8755 0.4817 Bcc 0.0055 0.736 0.263 0.246 0.9941 0.0818 -0.0712 Baa -0.0056 -0.754 -0.269 -0.252 -0.2951 0.2764 0.9146 6 C(13) Bbb -0.0051 -0.688 -0.246 -0.229 -0.1924 0.9204 -0.3403 Bcc 0.0107 1.442 0.515 0.481 0.9359 0.2764 0.2184 Baa -0.0084 -4.497 -1.605 -1.500 0.0337 0.0976 0.9947 7 H(1) Bbb -0.0063 -3.358 -1.198 -1.120 -0.0079 0.9952 -0.0974 Bcc 0.0147 7.856 2.803 2.620 0.9994 0.0046 -0.0343 Baa -0.0040 -2.116 -0.755 -0.706 -0.5076 0.3883 0.7691 8 H(1) Bbb -0.0034 -1.815 -0.647 -0.605 0.0694 0.9082 -0.4128 Bcc 0.0074 3.930 1.402 1.311 0.8588 0.1562 0.4879 Baa -0.0152 -2.042 -0.729 -0.681 -0.0231 0.0089 0.9997 9 C(13) Bbb -0.0132 -1.773 -0.633 -0.591 -0.3069 0.9516 -0.0156 Bcc 0.0284 3.815 1.361 1.272 0.9514 0.3072 0.0192 Baa -0.0035 -1.850 -0.660 -0.617 0.1746 -0.4845 0.8572 10 H(1) Bbb -0.0025 -1.328 -0.474 -0.443 0.7624 -0.4844 -0.4291 Bcc 0.0060 3.178 1.134 1.060 0.6231 0.7285 0.2848 Baa -0.0056 -3.004 -1.072 -1.002 -0.6593 0.7480 -0.0764 11 H(1) Bbb -0.0042 -2.224 -0.794 -0.742 0.2256 0.2937 0.9289 Bcc 0.0098 5.229 1.866 1.744 0.7172 0.5952 -0.3624 Baa -0.0128 -1.720 -0.614 -0.574 -0.3224 -0.2977 0.8986 12 C(13) Bbb -0.0051 -0.683 -0.244 -0.228 0.8077 -0.5816 0.0970 Bcc 0.0179 2.403 0.857 0.801 0.4937 0.7570 0.4280 Baa -0.0086 -4.583 -1.635 -1.529 0.9012 -0.1893 0.3899 13 H(1) Bbb -0.0073 -3.910 -1.395 -1.304 -0.4237 -0.1944 0.8847 Bcc 0.0159 8.493 3.031 2.833 0.0917 0.9625 0.2554 Baa -0.0105 -5.605 -2.000 -1.870 0.8996 0.0826 -0.4288 14 H(1) Bbb -0.0088 -4.705 -1.679 -1.570 -0.3306 0.7703 -0.5453 Bcc 0.0193 10.310 3.679 3.439 0.2852 0.6324 0.7202 Baa -0.0012 -0.157 -0.056 -0.053 0.2865 -0.0320 0.9575 15 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 -0.1672 0.9824 0.0829 Bcc 0.0023 0.311 0.111 0.104 0.9434 0.1838 -0.2761 Baa -0.0014 -0.742 -0.265 -0.247 0.4180 0.0671 0.9060 16 H(1) Bbb -0.0013 -0.715 -0.255 -0.238 -0.0550 0.9973 -0.0486 Bcc 0.0027 1.456 0.520 0.486 0.9068 0.0295 -0.4206 Baa -0.0012 -0.637 -0.227 -0.212 0.4668 -0.2939 0.8341 17 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 -0.1972 0.8848 0.4222 Bcc 0.0024 1.266 0.452 0.422 0.8621 0.3616 -0.3551 Baa -0.0007 -0.353 -0.126 -0.118 0.2047 0.3213 0.9246 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 -0.2318 0.9336 -0.2731 Bcc 0.0013 0.701 0.250 0.234 0.9510 0.1584 -0.2656 Baa -0.0012 0.089 0.032 0.030 -0.4721 0.5742 0.6689 19 O(17) Bbb -0.0007 0.050 0.018 0.017 0.3505 -0.5739 0.7401 Bcc 0.0019 -0.139 -0.049 -0.046 0.8089 0.5839 0.0697 Baa -0.0010 -0.526 -0.188 -0.176 -0.1044 -0.0103 0.9945 20 H(1) Bbb -0.0008 -0.452 -0.161 -0.151 -0.4432 0.8956 -0.0373 Bcc 0.0018 0.978 0.349 0.326 0.8903 0.4447 0.0981 Baa -0.8641 62.526 22.311 20.856 -0.1563 0.7258 -0.6699 21 O(17) Bbb -0.7799 56.432 20.136 18.824 0.4444 0.6574 0.6086 Bcc 1.6440 -118.958 -42.447 -39.680 0.8821 -0.2026 -0.4253 Baa -1.5300 110.713 39.505 36.930 0.0822 0.9563 -0.2806 22 O(17) Bbb -1.4883 107.695 38.428 35.923 0.4516 0.2152 0.8659 Bcc 3.0184 -218.407 -77.933 -72.853 0.8884 -0.1979 -0.4141 --------------------------------------------------------------------------------- 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 --- -11.8533 -5.9301 0.0009 0.0009 0.0011 1.1404 Low frequencies --- 30.8581 82.9706 84.8649 Diagonal vibrational polarizability: 71.5966897 27.5192233 94.2559144 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.8056 82.9671 84.8582 Red. masses -- 4.0915 4.6121 6.6725 Frc consts -- 0.0023 0.0187 0.0283 IR Inten -- 3.8669 2.4715 4.4607 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.19 0.12 0.01 0.11 0.09 0.18 0.12 0.04 2 6 0.05 0.06 0.09 0.06 0.05 0.09 0.17 0.08 0.03 3 1 0.00 -0.01 0.24 0.14 -0.01 0.13 0.24 0.03 0.07 4 1 0.03 0.04 -0.03 0.07 0.09 0.15 0.17 0.16 0.03 5 6 -0.01 -0.01 0.01 0.02 -0.02 -0.02 0.08 0.01 -0.02 6 6 0.02 0.00 0.13 -0.01 -0.12 -0.16 0.07 -0.10 -0.09 7 1 -0.03 0.00 0.16 0.06 -0.08 -0.27 0.11 -0.05 -0.20 8 1 0.09 0.00 0.14 -0.08 -0.22 -0.19 0.05 -0.22 -0.11 9 6 0.00 0.01 0.20 -0.01 -0.10 -0.10 0.06 -0.07 0.04 10 1 -0.03 -0.03 0.29 0.11 -0.11 -0.17 0.07 -0.13 0.12 11 1 0.03 0.10 0.22 -0.13 -0.13 -0.11 0.05 0.03 0.07 12 6 -0.01 -0.05 0.13 0.04 0.01 0.11 0.06 -0.10 0.05 13 1 -0.01 -0.03 0.25 0.10 0.07 0.25 0.08 -0.07 0.18 14 1 -0.05 -0.22 0.07 0.17 -0.03 0.12 0.07 -0.24 0.00 15 6 -0.13 -0.17 -0.04 0.15 -0.05 0.00 0.13 0.01 -0.01 16 1 -0.14 -0.26 0.09 0.35 -0.14 -0.01 0.30 -0.07 -0.02 17 1 -0.19 -0.23 -0.12 0.03 -0.13 -0.09 0.01 -0.06 -0.06 18 1 -0.14 -0.14 -0.12 0.16 0.12 0.12 0.14 0.18 0.05 19 8 0.04 0.08 -0.15 -0.14 0.04 0.00 -0.05 0.07 -0.01 20 1 -0.03 0.03 -0.22 -0.03 0.00 -0.13 -0.03 0.04 -0.08 21 8 0.03 0.08 -0.05 -0.23 0.15 0.17 0.05 0.00 -0.06 22 8 0.01 -0.01 -0.25 0.13 0.02 -0.11 -0.52 0.07 0.07 4 5 6 A A A Frequencies -- 122.3603 177.4698 224.2075 Red. masses -- 2.4722 3.1958 1.0569 Frc consts -- 0.0218 0.0593 0.0313 IR Inten -- 0.0873 0.8938 7.8159 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.09 -0.05 0.23 -0.04 -0.06 -0.39 -0.26 -0.06 2 6 0.08 0.01 -0.04 0.17 0.04 -0.06 0.00 0.01 0.02 3 1 0.14 0.03 -0.11 0.30 0.00 -0.09 0.35 0.06 -0.34 4 1 0.08 0.07 -0.01 0.15 0.23 -0.10 0.06 0.25 0.44 5 6 0.04 0.01 0.04 -0.04 -0.05 0.02 -0.01 0.00 -0.01 6 6 0.06 0.01 0.15 -0.02 -0.17 0.06 -0.01 0.00 -0.02 7 1 0.07 -0.14 0.39 -0.02 -0.15 0.02 -0.01 0.01 -0.03 8 1 0.14 0.28 0.22 -0.02 -0.20 0.06 -0.01 -0.01 -0.02 9 6 -0.01 -0.10 -0.13 0.06 -0.11 0.06 0.00 0.01 0.01 10 1 -0.01 0.07 -0.39 0.10 -0.17 0.13 0.00 0.00 0.04 11 1 -0.09 -0.39 -0.20 0.20 -0.07 0.08 0.00 0.04 0.02 12 6 0.00 -0.02 -0.02 0.01 0.10 -0.11 0.01 0.00 0.02 13 1 0.06 0.01 0.01 0.14 0.13 -0.34 -0.01 -0.01 0.05 14 1 0.05 -0.01 -0.01 -0.18 0.28 -0.08 0.02 -0.03 0.01 15 6 -0.07 0.04 0.03 -0.15 0.01 0.01 0.00 -0.04 -0.01 16 1 -0.24 0.14 0.03 -0.13 0.00 0.02 -0.21 0.08 -0.02 17 1 0.04 0.13 0.12 -0.22 -0.01 0.05 0.21 0.08 0.03 18 1 -0.08 -0.10 -0.08 -0.16 0.08 -0.06 0.01 -0.28 -0.05 19 8 0.11 -0.01 0.02 -0.15 0.00 0.03 -0.01 0.01 -0.02 20 1 0.03 0.01 0.09 -0.15 -0.02 -0.02 -0.25 0.02 0.11 21 8 -0.14 0.04 0.02 0.03 0.04 -0.05 0.02 0.00 0.00 22 8 -0.07 0.00 -0.07 0.08 0.09 0.06 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 254.0478 270.5989 279.2351 Red. masses -- 1.8300 1.1658 1.2958 Frc consts -- 0.0696 0.0503 0.0595 IR Inten -- 42.9649 1.9964 65.2419 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.04 -0.02 0.20 0.21 0.08 -0.13 -0.15 -0.05 2 6 0.04 0.00 -0.02 0.02 0.02 0.04 0.01 -0.02 -0.02 3 1 0.09 0.01 -0.07 -0.14 -0.03 0.25 0.10 0.02 -0.17 4 1 0.05 0.04 0.02 -0.01 -0.10 -0.16 0.03 0.05 0.12 5 6 0.04 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.00 6 6 0.01 0.01 0.01 0.00 -0.03 -0.04 0.01 0.00 0.02 7 1 0.02 0.04 -0.04 0.04 0.02 -0.14 0.02 0.00 0.01 8 1 0.02 -0.06 0.00 -0.03 -0.14 -0.07 0.04 -0.03 0.02 9 6 -0.04 0.01 0.08 0.00 -0.01 0.04 -0.02 -0.01 0.07 10 1 -0.14 -0.02 0.20 -0.03 -0.07 0.14 -0.03 -0.06 0.16 11 1 0.06 0.13 0.11 0.06 0.09 0.06 0.06 0.08 0.10 12 6 -0.10 0.03 -0.06 -0.03 0.00 -0.03 -0.06 0.01 -0.04 13 1 -0.04 0.04 -0.19 0.01 0.01 -0.08 -0.02 0.02 -0.14 14 1 -0.20 0.14 -0.04 -0.07 0.05 -0.02 -0.15 0.09 -0.03 15 6 0.07 -0.03 -0.01 0.02 0.02 -0.01 0.05 0.00 0.01 16 1 0.33 -0.19 0.02 -0.39 0.27 -0.06 0.04 0.02 0.00 17 1 -0.14 -0.16 -0.11 0.40 0.25 0.13 0.09 0.02 0.00 18 1 0.07 0.24 0.09 0.02 -0.43 -0.10 0.06 -0.04 0.04 19 8 0.12 -0.03 -0.03 0.03 0.00 -0.01 0.02 0.03 -0.01 20 1 -0.53 0.04 0.40 -0.10 0.01 0.07 0.72 -0.04 -0.48 21 8 -0.12 -0.01 -0.01 -0.05 0.00 0.00 -0.08 -0.01 -0.01 22 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 349.1992 359.6246 416.0594 Red. masses -- 2.1614 2.6367 2.5506 Frc consts -- 0.1553 0.2009 0.2601 IR Inten -- 1.7080 3.9744 1.4266 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.10 0.11 0.39 -0.02 -0.08 -0.12 -0.22 -0.10 2 6 0.03 0.04 0.12 0.17 0.04 -0.10 -0.10 -0.03 -0.08 3 1 0.19 -0.03 0.12 0.21 0.01 -0.08 -0.31 0.15 -0.23 4 1 0.06 0.14 0.29 0.12 0.21 -0.29 -0.09 -0.26 -0.10 5 6 0.02 -0.01 0.02 0.00 0.00 0.03 0.05 0.10 0.07 6 6 -0.01 -0.02 -0.13 -0.03 0.11 -0.05 0.08 0.00 -0.03 7 1 0.07 0.08 -0.33 -0.07 0.14 -0.08 0.17 0.06 -0.19 8 1 -0.18 -0.21 -0.19 -0.10 0.10 -0.06 -0.04 -0.15 -0.08 9 6 0.01 0.02 -0.04 -0.05 0.15 -0.04 0.12 -0.01 0.00 10 1 0.02 -0.03 0.03 -0.08 0.14 -0.02 0.04 -0.08 0.17 11 1 -0.01 0.12 -0.02 -0.08 0.18 -0.04 0.25 0.14 0.05 12 6 0.01 -0.01 -0.02 -0.04 0.01 0.01 0.11 -0.03 -0.07 13 1 0.00 -0.01 0.01 -0.14 -0.03 0.09 0.15 -0.01 -0.10 14 1 0.05 -0.02 -0.02 0.06 -0.06 0.00 0.13 0.05 -0.05 15 6 -0.18 0.05 0.00 0.00 -0.17 0.00 -0.08 -0.08 0.03 16 1 -0.15 -0.01 0.06 -0.13 -0.24 0.18 -0.15 -0.21 0.25 17 1 -0.41 -0.03 0.10 0.08 -0.19 -0.15 -0.14 -0.16 -0.11 18 1 -0.22 0.24 -0.20 -0.01 -0.35 -0.07 -0.11 -0.11 -0.14 19 8 0.14 -0.07 0.03 -0.04 -0.05 0.15 -0.01 0.14 0.07 20 1 0.33 -0.03 0.00 0.21 -0.03 0.08 -0.13 0.12 0.09 21 8 -0.02 -0.01 0.00 -0.02 -0.02 0.01 -0.08 -0.01 0.04 22 8 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 -0.04 -0.02 13 14 15 A A A Frequencies -- 447.7298 474.5303 521.4350 Red. masses -- 2.9895 2.8489 2.7140 Frc consts -- 0.3531 0.3780 0.4348 IR Inten -- 7.3412 6.5975 6.4685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.17 0.08 0.26 -0.32 -0.02 -0.01 0.09 -0.03 2 6 0.02 -0.01 0.07 0.10 -0.13 -0.02 -0.04 0.09 -0.03 3 1 0.13 -0.12 0.19 0.08 -0.07 -0.11 0.00 0.07 -0.02 4 1 0.04 0.05 0.17 0.06 -0.04 -0.18 -0.05 0.16 -0.05 5 6 -0.01 -0.08 -0.08 -0.02 -0.09 0.12 -0.06 0.04 0.00 6 6 0.05 0.09 0.06 -0.07 0.02 -0.02 -0.06 -0.05 0.01 7 1 -0.17 0.04 0.29 -0.07 0.11 -0.17 -0.02 0.00 -0.10 8 1 0.19 0.32 0.12 -0.29 -0.08 -0.06 -0.09 -0.16 -0.02 9 6 0.14 0.13 0.02 0.02 0.11 -0.05 0.02 -0.03 0.01 10 1 0.00 0.06 0.23 0.00 0.09 0.00 0.17 0.01 -0.16 11 1 0.31 0.30 0.07 0.03 0.14 -0.04 -0.04 -0.20 -0.03 12 6 0.11 0.01 -0.09 0.03 0.02 -0.01 0.01 0.17 0.04 13 1 0.08 -0.02 -0.14 -0.06 -0.02 0.02 0.06 0.11 -0.45 14 1 0.17 0.13 -0.04 0.13 0.03 0.00 -0.16 0.59 0.16 15 6 -0.01 0.06 -0.08 -0.01 0.04 0.20 0.02 -0.02 0.00 16 1 0.04 0.12 -0.19 0.03 0.17 0.00 0.07 -0.05 0.01 17 1 -0.06 0.09 0.04 0.00 0.11 0.38 0.10 -0.02 -0.11 18 1 -0.01 0.16 -0.07 -0.01 0.12 0.28 0.04 -0.07 0.12 19 8 -0.12 -0.09 0.00 0.02 0.08 -0.16 0.06 -0.02 0.00 20 1 -0.07 -0.09 -0.01 -0.25 -0.05 -0.28 0.09 0.03 0.08 21 8 -0.10 -0.04 0.08 -0.01 -0.02 0.04 0.10 -0.03 0.14 22 8 -0.05 -0.10 -0.05 -0.02 -0.05 -0.03 -0.09 -0.13 -0.12 16 17 18 A A A Frequencies -- 560.0831 763.5817 780.9358 Red. masses -- 2.6292 1.3916 3.1809 Frc consts -- 0.4859 0.4780 1.1429 IR Inten -- 0.7457 1.4739 2.0893 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.16 -0.05 0.01 -0.03 0.00 -0.06 0.18 -0.05 2 6 -0.07 0.17 -0.06 0.01 -0.01 0.00 -0.07 0.12 -0.06 3 1 0.05 0.10 -0.03 -0.02 0.00 0.00 -0.04 0.09 -0.03 4 1 -0.10 0.38 -0.14 0.01 -0.05 -0.01 -0.07 0.18 -0.06 5 6 -0.17 0.04 0.02 0.01 0.00 0.00 0.03 0.00 -0.03 6 6 -0.11 -0.04 0.05 -0.05 -0.06 -0.07 0.21 0.09 -0.13 7 1 -0.09 -0.04 0.03 -0.03 -0.34 0.37 0.22 -0.03 0.06 8 1 -0.16 -0.03 0.05 0.07 0.43 0.06 0.37 0.23 -0.08 9 6 0.08 -0.02 -0.02 -0.07 -0.04 -0.08 -0.01 -0.05 0.02 10 1 0.03 -0.12 0.17 -0.03 -0.35 0.38 -0.08 -0.04 0.04 11 1 0.27 0.11 0.03 0.07 0.47 0.05 -0.19 0.09 0.04 12 6 0.12 -0.09 -0.06 -0.02 0.02 -0.01 -0.02 -0.04 0.02 13 1 0.08 -0.07 0.21 -0.05 0.01 0.02 0.14 0.01 -0.22 14 1 0.29 -0.28 -0.10 0.10 0.05 0.02 -0.25 0.15 0.05 15 6 0.01 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.04 0.24 16 1 0.15 -0.04 0.00 -0.03 -0.01 0.06 -0.11 -0.02 0.28 17 1 0.18 0.00 -0.10 -0.03 -0.02 0.02 -0.10 -0.04 0.34 18 1 0.07 -0.08 0.38 -0.01 0.00 -0.06 -0.05 -0.02 0.15 19 8 0.08 -0.07 -0.04 0.03 0.03 0.02 -0.07 -0.13 -0.09 20 1 0.15 0.00 0.06 0.01 0.04 0.03 -0.05 -0.12 -0.07 21 8 -0.06 0.01 -0.02 0.05 0.02 0.05 0.01 0.02 0.01 22 8 0.02 0.03 0.03 -0.01 0.00 -0.02 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 859.7097 920.0348 947.1206 Red. masses -- 2.8043 2.3405 1.4815 Frc consts -- 1.2212 1.1673 0.7830 IR Inten -- 6.6671 2.3276 0.2887 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.12 -0.05 0.18 -0.03 0.05 0.15 -0.30 0.02 2 6 -0.01 0.07 -0.03 -0.03 -0.10 0.01 -0.04 0.10 0.05 3 1 -0.14 0.13 -0.03 0.27 -0.28 0.11 -0.16 0.32 -0.25 4 1 0.02 -0.11 0.05 -0.07 0.27 -0.08 -0.09 0.10 -0.23 5 6 0.07 0.00 -0.02 -0.12 -0.04 -0.04 0.04 -0.05 0.06 6 6 0.01 -0.14 -0.01 0.01 0.06 -0.12 -0.05 0.01 -0.02 7 1 -0.06 -0.20 0.16 -0.07 -0.06 0.13 -0.14 0.00 0.07 8 1 0.15 0.04 0.05 0.14 0.31 -0.05 -0.07 0.11 0.00 9 6 0.09 0.09 -0.01 0.06 -0.04 0.05 0.01 0.00 0.02 10 1 0.46 0.00 -0.11 0.27 -0.06 -0.06 0.04 0.01 -0.02 11 1 0.06 0.01 -0.03 -0.25 -0.02 0.04 -0.11 -0.01 0.01 12 6 -0.06 0.22 0.10 0.07 0.02 0.11 0.04 -0.02 0.02 13 1 -0.31 0.14 0.45 0.30 0.11 -0.13 0.13 0.01 -0.10 14 1 0.11 -0.20 -0.02 -0.29 0.08 0.07 -0.10 0.04 0.02 15 6 0.02 -0.01 0.07 -0.04 -0.02 -0.01 0.07 -0.07 -0.06 16 1 -0.08 -0.03 0.16 0.07 0.03 -0.15 -0.07 0.16 -0.28 17 1 -0.07 -0.03 0.11 0.07 0.03 -0.02 -0.16 0.01 0.41 18 1 -0.01 0.00 -0.09 0.00 -0.02 0.23 0.01 0.21 -0.35 19 8 0.00 -0.02 -0.01 0.06 0.11 0.06 0.00 -0.01 0.01 20 1 -0.03 -0.01 0.02 0.00 0.11 0.08 -0.01 -0.04 -0.04 21 8 -0.08 -0.09 -0.12 -0.07 -0.05 -0.10 -0.02 -0.01 -0.02 22 8 0.00 -0.06 0.03 0.01 -0.01 0.02 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 953.0608 973.7369 1018.9484 Red. masses -- 1.7796 2.5480 1.3120 Frc consts -- 0.9524 1.4234 0.8026 IR Inten -- 0.6163 51.2462 1.9009 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.21 0.06 0.20 -0.41 0.08 0.21 0.04 0.04 2 6 -0.05 0.00 0.05 0.06 -0.03 0.10 -0.09 -0.05 -0.01 3 1 0.07 0.02 -0.08 -0.09 0.16 -0.14 0.29 -0.26 0.08 4 1 -0.12 0.25 -0.18 0.03 -0.13 -0.09 -0.15 0.45 -0.13 5 6 -0.06 -0.01 0.07 -0.01 0.15 0.10 0.00 0.00 0.00 6 6 0.16 0.01 0.03 -0.03 0.07 -0.01 0.00 0.02 0.01 7 1 0.47 -0.04 -0.11 0.16 0.00 -0.01 0.02 0.03 -0.03 8 1 0.04 -0.12 -0.01 -0.16 0.13 0.00 0.10 -0.10 0.00 9 6 -0.01 -0.01 -0.07 -0.02 -0.07 0.00 -0.03 -0.03 0.02 10 1 -0.02 -0.12 0.11 0.06 -0.16 0.09 -0.06 -0.01 0.01 11 1 0.16 0.16 -0.01 -0.07 0.09 0.04 0.11 -0.09 0.01 12 6 -0.08 0.08 0.01 0.08 0.06 0.07 0.01 0.04 -0.03 13 1 -0.21 0.04 0.20 0.22 0.13 0.01 -0.05 0.03 0.12 14 1 0.13 -0.05 -0.01 -0.03 0.05 0.05 0.17 -0.05 -0.04 15 6 -0.05 -0.04 -0.08 0.01 0.11 -0.04 0.09 0.04 0.01 16 1 0.15 0.10 -0.41 -0.02 -0.14 0.32 -0.19 -0.05 0.32 17 1 0.11 0.08 0.02 0.07 -0.03 -0.49 -0.18 -0.09 0.01 18 1 0.00 0.07 0.23 0.01 -0.14 -0.08 0.01 0.01 -0.47 19 8 -0.01 -0.01 0.01 -0.06 -0.13 -0.10 0.00 0.01 0.00 20 1 0.01 -0.01 -0.02 0.03 -0.05 0.03 -0.09 -0.07 -0.11 21 8 0.02 0.00 0.01 -0.03 -0.03 -0.07 0.01 0.00 0.01 22 8 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1031.4649 1073.1928 1100.3394 Red. masses -- 2.2616 1.6690 2.3190 Frc consts -- 1.4177 1.1326 1.6543 IR Inten -- 6.7957 11.2778 1.3939 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.29 0.07 0.14 -0.32 0.06 -0.07 0.09 -0.02 2 6 -0.02 -0.02 0.07 0.04 -0.02 0.08 0.04 -0.02 -0.02 3 1 0.03 0.06 -0.10 -0.04 0.12 -0.12 0.00 -0.05 0.05 4 1 -0.07 0.12 -0.16 0.01 -0.12 -0.09 0.07 -0.10 0.08 5 6 -0.04 0.03 0.03 -0.04 0.06 -0.10 0.01 0.04 -0.03 6 6 0.01 -0.07 -0.07 -0.01 0.00 -0.06 -0.08 0.19 0.00 7 1 -0.11 -0.14 0.13 -0.17 0.00 0.05 -0.06 0.26 -0.13 8 1 0.17 0.14 0.00 0.45 -0.05 -0.03 -0.23 0.13 -0.04 9 6 0.17 0.09 0.01 -0.06 -0.02 0.09 0.13 -0.17 -0.02 10 1 0.38 0.10 -0.17 -0.11 0.11 -0.08 0.32 -0.33 0.11 11 1 0.07 -0.12 -0.06 0.07 -0.26 0.03 0.48 -0.19 0.00 12 6 -0.16 -0.13 -0.03 0.03 0.05 -0.09 -0.14 0.02 0.01 13 1 -0.30 -0.23 -0.15 -0.08 0.04 0.18 -0.11 0.06 0.17 14 1 -0.31 -0.07 -0.02 0.29 -0.12 -0.12 -0.07 -0.11 -0.01 15 6 0.00 0.06 -0.01 -0.02 -0.04 0.04 0.02 -0.05 0.02 16 1 -0.03 -0.08 0.20 -0.01 0.03 -0.05 -0.03 0.06 -0.09 17 1 0.02 -0.03 -0.26 -0.01 0.02 0.17 -0.06 0.00 0.25 18 1 0.00 -0.08 -0.05 -0.01 0.04 0.11 -0.01 0.11 -0.07 19 8 0.01 -0.01 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 20 1 0.01 0.02 0.05 0.23 0.24 0.33 0.07 0.10 0.14 21 8 0.02 0.04 0.07 0.01 0.01 0.03 0.02 0.01 0.02 22 8 0.00 0.04 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1149.8941 1196.5223 1230.8693 Red. masses -- 1.7155 1.7983 2.1552 Frc consts -- 1.3364 1.5169 1.9238 IR Inten -- 47.4348 5.8019 4.8633 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.02 0.01 -0.06 0.21 -0.03 0.01 -0.05 0.01 2 6 0.00 -0.06 -0.01 0.00 -0.03 -0.06 0.00 0.00 0.01 3 1 0.12 -0.16 0.07 0.07 -0.17 0.14 -0.01 0.03 -0.03 4 1 0.01 0.01 0.04 0.03 0.02 0.14 -0.01 -0.01 -0.04 5 6 -0.04 0.12 -0.05 0.02 0.10 0.11 -0.03 -0.03 -0.04 6 6 0.00 -0.06 0.09 -0.02 0.00 -0.05 0.03 -0.04 0.04 7 1 0.26 -0.08 -0.06 0.37 -0.26 0.09 -0.07 0.05 -0.03 8 1 -0.11 -0.15 0.05 -0.18 0.23 0.00 -0.15 -0.03 0.02 9 6 0.00 0.07 -0.07 -0.03 0.03 0.11 0.04 0.02 -0.05 10 1 0.08 -0.02 0.03 0.38 -0.01 -0.13 -0.21 0.09 0.00 11 1 -0.07 0.21 -0.04 -0.36 -0.10 0.06 -0.15 0.21 -0.02 12 6 0.02 -0.05 0.06 0.03 0.01 -0.12 -0.05 0.00 -0.03 13 1 -0.02 -0.12 -0.20 -0.04 0.01 0.10 0.50 0.38 0.25 14 1 -0.11 0.14 0.11 -0.05 -0.26 -0.22 -0.41 -0.22 -0.15 15 6 0.05 -0.06 0.02 0.00 -0.05 -0.03 0.02 0.02 0.01 16 1 -0.10 0.07 -0.04 0.03 0.07 -0.21 -0.04 -0.02 0.09 17 1 -0.12 -0.02 0.33 0.02 0.03 0.11 -0.05 -0.02 0.00 18 1 0.01 0.13 -0.17 0.00 0.09 -0.01 0.01 -0.03 -0.05 19 8 -0.04 -0.01 -0.05 -0.02 -0.03 -0.02 0.00 0.01 -0.01 20 1 0.30 0.34 0.47 -0.04 -0.04 -0.02 0.12 0.12 0.15 21 8 -0.02 -0.02 -0.02 0.01 0.04 0.04 0.03 0.16 -0.02 22 8 0.00 0.04 -0.01 -0.01 -0.04 0.01 -0.01 -0.18 0.06 31 32 33 A A A Frequencies -- 1261.3173 1273.6908 1301.8939 Red. masses -- 2.3398 1.7315 1.9406 Frc consts -- 2.1932 1.6550 1.9379 IR Inten -- 44.8635 18.1659 19.0952 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.09 0.06 -0.08 0.11 -0.04 0.06 -0.06 0.02 2 6 -0.10 -0.04 0.01 0.03 -0.02 -0.05 -0.01 0.01 0.02 3 1 0.23 -0.14 -0.06 -0.03 -0.11 0.16 0.05 0.01 -0.03 4 1 -0.14 0.36 -0.08 0.08 -0.08 0.19 -0.01 -0.04 -0.02 5 6 0.27 0.10 0.00 -0.09 0.10 0.15 0.04 0.02 -0.05 6 6 -0.05 -0.05 -0.01 0.00 -0.04 -0.08 -0.07 0.03 0.02 7 1 -0.39 0.05 0.06 -0.12 -0.08 0.08 0.25 -0.06 -0.06 8 1 -0.16 0.09 0.02 0.33 0.05 -0.02 0.34 -0.18 0.02 9 6 0.03 -0.01 -0.01 0.04 0.01 -0.01 -0.07 0.05 -0.01 10 1 -0.27 0.12 0.01 -0.48 0.26 -0.01 0.44 -0.22 0.05 11 1 0.12 -0.04 -0.01 0.40 -0.16 -0.03 0.17 -0.12 -0.04 12 6 -0.01 0.00 0.03 -0.04 -0.02 0.06 0.02 -0.08 0.03 13 1 0.05 0.03 0.01 0.12 0.07 0.01 -0.12 -0.19 -0.16 14 1 0.00 0.06 0.05 0.10 0.20 0.15 0.23 0.36 0.19 15 6 -0.10 -0.03 0.00 0.02 -0.04 -0.02 -0.02 -0.01 0.01 16 1 0.19 -0.06 -0.15 -0.04 0.10 -0.18 0.02 0.00 -0.03 17 1 0.23 0.13 0.02 0.00 -0.01 0.03 0.04 0.02 0.02 18 1 -0.03 0.02 0.35 -0.01 0.15 -0.16 -0.01 0.02 0.07 19 8 -0.04 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.03 20 1 0.07 0.06 0.09 -0.03 -0.07 -0.09 -0.17 -0.17 -0.21 21 8 0.00 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.14 -0.08 22 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.11 0.06 34 35 36 A A A Frequencies -- 1333.6580 1359.6882 1372.7249 Red. masses -- 1.3672 1.2282 1.4389 Frc consts -- 1.4327 1.3379 1.5976 IR Inten -- 10.7393 6.6820 15.5398 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.09 0.01 0.00 -0.06 0.01 0.11 -0.23 0.00 2 6 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 0.03 0.02 3 1 0.08 -0.05 0.03 0.07 0.02 -0.06 0.18 -0.10 0.07 4 1 0.02 -0.09 0.05 -0.02 -0.08 -0.10 0.02 -0.25 0.01 5 6 0.01 0.09 -0.03 0.02 -0.03 -0.08 -0.04 0.10 -0.09 6 6 -0.06 0.00 0.04 -0.06 0.00 -0.02 0.01 -0.02 0.01 7 1 0.00 0.05 -0.08 0.59 -0.34 0.04 0.00 0.01 -0.02 8 1 0.47 -0.24 0.03 -0.26 0.16 -0.01 -0.28 0.13 0.01 9 6 -0.01 0.02 -0.06 0.00 0.05 0.03 0.09 -0.05 0.02 10 1 0.09 -0.08 0.03 -0.18 0.19 -0.05 -0.28 0.13 0.00 11 1 0.04 0.13 -0.04 0.38 -0.23 -0.01 -0.34 0.11 0.03 12 6 0.01 0.01 0.00 -0.02 -0.02 0.01 -0.01 0.02 0.00 13 1 0.27 0.17 0.03 0.27 0.17 0.08 -0.28 -0.13 -0.01 14 1 -0.41 -0.32 -0.17 -0.04 0.02 0.03 0.14 0.08 0.04 15 6 -0.01 -0.03 0.01 0.00 0.01 0.02 0.02 -0.02 -0.02 16 1 -0.02 0.04 -0.07 0.00 -0.03 0.06 -0.17 0.00 0.10 17 1 0.04 0.02 0.05 -0.01 0.00 0.02 -0.11 0.00 0.21 18 1 -0.01 0.09 0.04 0.00 -0.02 0.03 0.05 0.06 0.20 19 8 0.01 -0.02 0.03 0.00 0.01 0.02 0.02 -0.01 0.04 20 1 -0.20 -0.24 -0.30 -0.03 -0.03 -0.05 -0.20 -0.25 -0.32 21 8 0.01 -0.05 0.05 0.00 -0.03 0.01 0.00 0.02 -0.02 22 8 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1396.2541 1414.4512 1426.7067 Red. masses -- 1.2939 1.3822 1.4433 Frc consts -- 1.4862 1.6292 1.7310 IR Inten -- 7.2460 19.0937 17.6536 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 0.00 -0.11 0.20 0.04 0.21 -0.35 -0.06 2 6 -0.01 0.01 -0.01 0.03 -0.05 0.04 -0.06 0.11 -0.05 3 1 0.04 -0.04 0.04 -0.11 0.14 -0.19 0.28 -0.24 0.28 4 1 0.01 -0.04 0.05 -0.02 0.16 -0.14 0.02 -0.35 0.18 5 6 0.00 0.01 0.01 0.00 0.03 -0.05 0.04 -0.08 0.04 6 6 0.01 -0.01 0.01 -0.05 0.00 0.02 -0.07 0.03 0.00 7 1 -0.09 0.05 0.00 0.15 -0.02 -0.09 0.20 -0.04 -0.08 8 1 0.04 -0.06 0.01 0.07 0.03 0.03 0.26 -0.03 0.02 9 6 0.02 0.02 0.02 0.08 -0.03 0.00 0.05 -0.02 0.00 10 1 0.26 -0.06 -0.02 -0.14 0.07 0.01 -0.15 0.04 0.03 11 1 -0.26 0.07 0.01 -0.33 0.12 0.02 -0.19 0.06 0.00 12 6 -0.12 -0.06 -0.04 -0.03 0.00 -0.01 0.00 0.01 0.00 13 1 0.52 0.34 0.14 -0.01 0.02 0.02 -0.08 -0.04 -0.03 14 1 0.54 0.25 0.14 0.17 0.07 0.04 0.04 -0.02 -0.01 15 6 0.01 0.00 -0.03 -0.02 -0.02 0.12 -0.02 0.03 0.03 16 1 -0.04 -0.03 0.06 0.19 0.22 -0.38 0.25 -0.02 -0.11 17 1 -0.04 0.02 0.08 0.12 -0.12 -0.36 0.04 0.00 -0.11 18 1 0.03 -0.02 0.10 -0.10 0.00 -0.41 -0.05 -0.18 -0.20 19 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.02 20 1 -0.01 0.00 0.00 -0.05 -0.06 -0.08 0.12 0.15 0.19 21 8 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1431.0522 1476.5040 1485.4016 Red. masses -- 1.4076 1.0889 1.0971 Frc consts -- 1.6984 1.3986 1.4263 IR Inten -- 10.4828 0.6005 7.6275 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.23 -0.02 -0.10 -0.17 -0.04 0.08 0.10 0.02 2 6 -0.03 0.05 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 3 1 0.22 -0.15 0.13 -0.19 -0.03 0.20 0.06 0.03 -0.10 4 1 0.00 -0.25 0.01 0.00 0.19 0.00 0.01 -0.08 0.04 5 6 -0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.01 6 6 0.11 -0.04 0.00 0.00 -0.06 0.02 -0.01 0.02 0.00 7 1 -0.31 0.12 0.05 0.04 0.21 -0.40 -0.01 -0.04 0.09 8 1 -0.39 0.13 -0.01 0.08 0.43 0.13 0.04 -0.12 -0.03 9 6 -0.09 0.03 0.01 0.00 0.04 -0.01 0.01 -0.01 0.00 10 1 0.24 -0.08 -0.04 -0.05 -0.16 0.33 0.00 0.00 -0.03 11 1 0.26 -0.09 0.00 -0.11 -0.35 -0.11 -0.03 0.05 0.01 12 6 0.01 -0.02 -0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.06 13 1 0.09 0.04 0.05 -0.01 0.02 0.17 -0.15 -0.01 0.67 14 1 -0.04 0.04 0.01 -0.11 0.12 0.01 -0.36 0.55 0.09 15 6 -0.01 -0.02 0.09 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.07 0.18 -0.26 0.16 -0.11 0.04 -0.05 0.04 -0.02 17 1 0.10 -0.09 -0.26 0.03 0.08 0.15 -0.04 -0.03 -0.04 18 1 -0.07 0.09 -0.30 -0.02 -0.10 -0.08 0.01 -0.01 0.04 19 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.06 -0.07 -0.02 -0.02 -0.03 0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1487.5705 1491.2143 1497.3227 Red. masses -- 1.0707 1.0725 1.0693 Frc consts -- 1.3960 1.4052 1.4125 IR Inten -- 0.0500 2.4899 6.1443 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.31 0.07 -0.25 -0.13 -0.05 0.32 -0.15 0.01 2 6 -0.03 0.00 0.01 0.02 0.01 0.01 0.00 -0.02 -0.03 3 1 0.27 0.07 -0.34 0.01 -0.08 0.16 -0.38 0.07 0.12 4 1 0.00 -0.28 0.02 -0.03 0.03 -0.21 0.07 0.26 0.44 5 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.04 6 6 0.01 0.00 -0.01 0.01 0.04 -0.02 0.01 0.03 -0.01 7 1 -0.03 0.01 0.01 -0.05 -0.17 0.35 -0.03 -0.15 0.28 8 1 0.01 0.00 -0.01 -0.11 -0.36 -0.11 -0.16 -0.25 -0.09 9 6 0.02 0.05 -0.02 0.03 0.03 -0.02 0.01 0.02 -0.01 10 1 -0.10 -0.20 0.42 -0.09 -0.12 0.28 -0.04 -0.05 0.13 11 1 -0.17 -0.42 -0.13 -0.20 -0.24 -0.09 -0.03 -0.14 -0.04 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.09 -0.01 0.01 0.03 0.01 0.00 -0.02 14 1 0.02 -0.10 -0.03 -0.01 0.01 0.00 -0.01 -0.03 -0.01 15 6 0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 0.02 16 1 -0.15 0.14 -0.07 0.05 -0.15 0.14 0.13 0.06 -0.14 17 1 -0.17 -0.12 -0.11 0.36 0.17 0.03 -0.24 -0.09 0.05 18 1 0.04 -0.04 0.12 -0.05 0.29 -0.15 0.01 -0.31 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.03 0.03 0.03 0.00 0.00 0.00 -0.04 -0.04 -0.05 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 46 47 48 A A A Frequencies -- 1505.8133 1517.9884 3042.7176 Red. masses -- 1.0746 1.0574 1.0482 Frc consts -- 1.4356 1.4356 5.7176 IR Inten -- 3.9369 8.5177 5.5329 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.23 0.04 0.46 0.13 0.06 0.01 0.00 -0.03 2 6 0.00 -0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 3 1 0.18 0.05 -0.24 -0.12 0.14 -0.19 0.01 0.03 0.02 4 1 0.00 -0.19 -0.07 0.07 -0.03 0.44 -0.03 0.00 0.01 5 6 -0.04 0.03 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 6 6 0.02 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.01 7 1 -0.07 0.00 0.07 0.06 0.03 -0.10 0.06 0.13 0.09 8 1 -0.04 -0.05 -0.02 -0.02 0.12 0.03 0.02 0.04 -0.20 9 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.01 10 1 0.03 0.01 -0.05 0.00 0.02 -0.02 -0.17 -0.38 -0.26 11 1 0.05 0.04 0.01 -0.01 0.02 0.01 -0.02 -0.09 0.41 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.06 -0.01 14 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 15 6 -0.03 0.03 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 16 1 0.52 -0.29 0.03 -0.03 -0.15 0.20 -0.14 -0.28 -0.19 17 1 0.01 0.18 0.40 0.42 0.18 -0.01 -0.20 0.43 -0.15 18 1 -0.05 -0.37 -0.27 -0.05 0.40 -0.16 0.34 0.01 -0.05 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.05 -0.07 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 -- 3047.1722 3053.2236 3057.1135 Red. masses -- 1.0482 1.0506 1.0466 Frc consts -- 5.7344 5.7702 5.7628 IR Inten -- 24.1163 9.3772 22.1461 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.11 0.05 0.03 -0.37 -0.06 -0.04 0.42 2 6 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.02 0.03 -0.01 3 1 0.04 0.10 0.06 0.14 0.30 0.18 -0.16 -0.35 -0.20 4 1 -0.11 -0.01 0.02 -0.35 -0.03 0.07 0.42 0.04 -0.08 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 -0.01 0.02 0.03 -0.03 0.01 0.03 -0.03 7 1 -0.05 -0.10 -0.07 -0.14 -0.30 -0.20 -0.12 -0.26 -0.18 8 1 -0.01 -0.03 0.14 -0.05 -0.11 0.56 -0.05 -0.11 0.51 9 6 -0.02 -0.04 0.00 0.01 0.02 0.00 0.00 0.01 0.00 10 1 0.20 0.44 0.29 -0.10 -0.22 -0.15 -0.05 -0.10 -0.07 11 1 0.02 0.07 -0.35 -0.01 -0.03 0.13 0.00 -0.01 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.07 0.01 -0.02 0.04 -0.01 -0.01 0.01 0.00 14 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 15 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.15 -0.29 -0.20 0.02 0.04 0.03 -0.03 -0.06 -0.04 17 1 -0.19 0.39 -0.14 0.01 -0.03 0.01 -0.06 0.12 -0.04 18 1 0.34 0.01 -0.05 -0.04 0.00 0.01 0.08 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3079.9969 3088.9820 3108.7287 Red. masses -- 1.0663 1.0903 1.1030 Frc consts -- 5.9596 6.1296 6.2807 IR Inten -- 14.5546 11.2812 28.7226 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.06 -0.03 4 1 0.00 0.00 0.00 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 -0.01 -0.01 0.01 0.02 0.04 -0.02 -0.04 -0.07 7 1 0.06 0.13 0.08 -0.16 -0.34 -0.22 0.24 0.53 0.34 8 1 -0.01 -0.02 0.06 0.03 0.05 -0.23 -0.05 -0.11 0.47 9 6 0.00 0.00 0.04 -0.01 -0.02 -0.06 -0.01 -0.01 -0.05 10 1 -0.06 -0.14 -0.09 0.16 0.33 0.21 0.12 0.26 0.16 11 1 0.02 0.10 -0.40 -0.04 -0.13 0.54 -0.02 -0.09 0.38 12 6 0.03 -0.03 -0.04 0.02 -0.02 -0.02 0.01 -0.01 0.00 13 1 -0.29 0.51 -0.10 -0.19 0.34 -0.06 -0.06 0.11 -0.02 14 1 -0.07 -0.20 0.59 -0.03 -0.09 0.27 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 1 -0.02 -0.04 -0.03 0.04 0.07 0.05 0.01 0.02 0.01 17 1 0.00 -0.01 0.00 -0.02 0.05 -0.02 -0.02 0.04 -0.02 18 1 0.04 0.00 -0.01 -0.06 -0.01 0.01 -0.10 0.00 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 55 56 57 A A A Frequencies -- 3116.0999 3132.2475 3135.8001 Red. masses -- 1.1001 1.1032 1.1026 Frc consts -- 6.2938 6.3769 6.3882 IR Inten -- 25.1196 2.3656 25.7664 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.10 -0.09 0.79 2 6 0.00 0.00 0.00 0.04 0.03 0.01 0.03 -0.02 -0.09 3 1 -0.01 -0.01 -0.01 -0.13 -0.29 -0.17 0.16 0.35 0.18 4 1 0.01 0.00 0.00 -0.35 -0.03 0.07 -0.38 -0.03 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.06 0.04 8 1 0.00 0.01 -0.03 0.00 0.00 0.02 -0.01 -0.01 0.06 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.05 -0.03 0.00 0.01 0.00 0.01 0.01 0.01 11 1 0.01 0.03 -0.14 0.00 0.00 0.01 0.00 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.04 -0.08 -0.01 -0.07 -0.03 -0.02 0.00 -0.01 0.00 16 1 0.22 0.38 0.29 0.21 0.42 0.30 0.02 0.03 0.03 17 1 -0.29 0.61 -0.23 0.00 -0.04 0.01 -0.02 0.03 -0.01 18 1 -0.41 -0.03 0.07 0.64 0.01 -0.11 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.4586 3146.5395 3897.6457 Red. masses -- 1.1025 1.1101 1.0662 Frc consts -- 6.3982 6.4757 9.5436 IR Inten -- 40.2506 11.9567 16.4166 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.20 0.47 0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.61 0.04 -0.12 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.05 0.03 0.01 0.02 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 -0.01 -0.03 0.12 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.34 -0.57 0.10 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.09 -0.22 0.68 0.00 0.00 0.00 15 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 0.25 0.18 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.37 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.87 0.44 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 -- 617.095602332.332302496.88012 X 0.99941 -0.03071 -0.01529 Y 0.02998 0.99848 -0.04617 Z 0.01668 0.04568 0.99882 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14036 0.03714 0.03469 Rotational constants (GHZ): 2.92457 0.77379 0.72280 Zero-point vibrational energy 500832.2 (Joules/Mol) 119.70176 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.32 119.37 122.09 176.05 255.34 (Kelvin) 322.58 365.52 389.33 401.76 502.42 517.42 598.62 644.18 682.74 750.23 805.83 1098.62 1123.59 1236.93 1323.72 1362.69 1371.24 1400.99 1466.04 1484.05 1544.08 1583.14 1654.44 1721.53 1770.94 1814.75 1832.55 1873.13 1918.83 1956.29 1975.04 2008.90 2035.08 2052.71 2058.96 2124.36 2137.16 2140.28 2145.52 2154.31 2166.53 2184.04 4377.79 4384.20 4392.90 4398.50 4431.42 4444.35 4472.76 4483.37 4506.60 4511.71 4515.54 4527.16 5607.84 Zero-point correction= 0.190757 (Hartree/Particle) Thermal correction to Energy= 0.201819 Thermal correction to Enthalpy= 0.202764 Thermal correction to Gibbs Free Energy= 0.152951 Sum of electronic and zero-point Energies= -461.854071 Sum of electronic and thermal Energies= -461.843008 Sum of electronic and thermal Enthalpies= -461.842064 Sum of electronic and thermal Free Energies= -461.891877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.644 39.629 104.840 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.665 Vibrational 124.866 33.667 33.228 Vibration 1 0.594 1.984 5.777 Vibration 2 0.600 1.961 3.819 Vibration 3 0.601 1.960 3.775 Vibration 4 0.610 1.930 3.063 Vibration 5 0.628 1.870 2.355 Vibration 6 0.649 1.804 1.925 Vibration 7 0.665 1.756 1.702 Vibration 8 0.674 1.727 1.592 Vibration 9 0.680 1.712 1.538 Vibration 10 0.726 1.577 1.170 Vibration 11 0.734 1.555 1.124 Vibration 12 0.779 1.435 0.905 Vibration 13 0.807 1.366 0.803 Vibration 14 0.831 1.307 0.725 Vibration 15 0.876 1.203 0.607 Vibration 16 0.916 1.118 0.524 Q Log10(Q) Ln(Q) Total Bot 0.444389D-70 -70.352237 -161.992013 Total V=0 0.245278D+18 17.389659 40.041169 Vib (Bot) 0.542575D-84 -84.265540 -194.028576 Vib (Bot) 1 0.672068D+01 0.827413 1.905189 Vib (Bot) 2 0.248107D+01 0.394639 0.908690 Vib (Bot) 3 0.242503D+01 0.384718 0.885845 Vib (Bot) 4 0.166921D+01 0.222510 0.512349 Vib (Bot) 5 0.113273D+01 0.054125 0.124629 Vib (Bot) 6 0.880666D+00 -0.055189 -0.127076 Vib (Bot) 7 0.766765D+00 -0.115338 -0.265575 Vib (Bot) 8 0.713981D+00 -0.146313 -0.336899 Vib (Bot) 9 0.688808D+00 -0.161902 -0.372793 Vib (Bot) 10 0.528625D+00 -0.276852 -0.637476 Vib (Bot) 11 0.509800D+00 -0.292601 -0.673738 Vib (Bot) 12 0.423297D+00 -0.373355 -0.859681 Vib (Bot) 13 0.383720D+00 -0.415986 -0.957842 Vib (Bot) 14 0.354096D+00 -0.450879 -1.038188 Vib (Bot) 15 0.309150D+00 -0.509831 -1.173930 Vib (Bot) 16 0.277476D+00 -0.556774 -1.282019 Vib (V=0) 0.299472D+04 3.476356 8.004606 Vib (V=0) 1 0.723925D+01 0.859694 1.979518 Vib (V=0) 2 0.303095D+01 0.481579 1.108876 Vib (V=0) 3 0.297604D+01 0.473639 1.090594 Vib (V=0) 4 0.224248D+01 0.350729 0.807585 Vib (V=0) 5 0.173817D+01 0.240093 0.552834 Vib (V=0) 6 0.151271D+01 0.179755 0.413900 Vib (V=0) 7 0.141538D+01 0.150874 0.347401 Vib (V=0) 8 0.137165D+01 0.137242 0.316012 Vib (V=0) 9 0.135115D+01 0.130704 0.300956 Vib (V=0) 10 0.122763D+01 0.089067 0.205085 Vib (V=0) 11 0.121407D+01 0.084244 0.193978 Vib (V=0) 12 0.115512D+01 0.062627 0.144203 Vib (V=0) 13 0.113027D+01 0.053182 0.122457 Vib (V=0) 14 0.111269D+01 0.046373 0.106777 Vib (V=0) 15 0.108785D+01 0.036571 0.084208 Vib (V=0) 16 0.107183D+01 0.030127 0.069370 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.678604D+06 5.831617 13.427794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000730 -0.000000268 0.000000636 2 6 -0.000005850 0.000002853 0.000002746 3 1 -0.000000973 0.000005370 -0.000000367 4 1 0.000000782 0.000004216 0.000000445 5 6 0.000024143 0.000052471 0.000033267 6 6 -0.000024364 -0.000012738 0.000000384 7 1 -0.000001038 0.000004031 -0.000000637 8 1 -0.000000419 0.000001927 -0.000001169 9 6 0.000018431 0.000000973 -0.000008679 10 1 -0.000007134 0.000000612 0.000001808 11 1 -0.000001273 -0.000003142 0.000002306 12 6 -0.000028382 -0.000027559 -0.000012179 13 1 0.000001707 0.000002954 -0.000000141 14 1 0.000006336 0.000004498 -0.000001542 15 6 0.000002243 -0.000016201 -0.000017002 16 1 0.000001013 0.000000469 0.000002834 17 1 0.000002147 0.000000756 0.000005309 18 1 0.000000127 0.000000616 0.000000342 19 8 0.000004546 -0.000041404 -0.000024388 20 1 -0.000007821 -0.000002008 0.000003661 21 8 0.000014296 0.000069041 -0.000014126 22 8 0.000002217 -0.000047470 0.000026493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069041 RMS 0.000016848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054542 RMS 0.000008422 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 --- 0.00124 0.00168 0.00262 0.00279 0.00330 Eigenvalues --- 0.00369 0.00439 0.03301 0.03716 0.03812 Eigenvalues --- 0.03920 0.04366 0.04457 0.04503 0.04556 Eigenvalues --- 0.04582 0.04634 0.06055 0.06635 0.06932 Eigenvalues --- 0.07387 0.07779 0.09317 0.10160 0.12107 Eigenvalues --- 0.12348 0.12571 0.12907 0.13188 0.13893 Eigenvalues --- 0.14403 0.15008 0.15959 0.18232 0.19012 Eigenvalues --- 0.20358 0.22725 0.23074 0.26014 0.27534 Eigenvalues --- 0.28426 0.29541 0.30406 0.32223 0.33195 Eigenvalues --- 0.33238 0.33502 0.33849 0.34062 0.34106 Eigenvalues --- 0.34167 0.34243 0.34318 0.34657 0.34725 Eigenvalues --- 0.34896 0.35751 0.37042 0.53924 0.54674 Angle between quadratic step and forces= 78.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061451 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.05973 0.00000 0.00000 0.00002 0.00002 2.05975 R3 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 R4 2.87594 0.00001 0.00000 0.00003 0.00003 2.87597 R5 2.90520 -0.00002 0.00000 -0.00008 -0.00008 2.90511 R6 2.88505 -0.00001 0.00000 -0.00008 -0.00008 2.88497 R7 2.70158 0.00004 0.00000 0.00022 0.00022 2.70180 R8 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R9 2.06450 0.00000 0.00000 0.00001 0.00001 2.06451 R10 2.87806 0.00000 0.00000 0.00001 0.00001 2.87806 R11 2.06642 0.00000 0.00000 -0.00001 -0.00001 2.06640 R12 2.06334 0.00000 0.00000 0.00002 0.00002 2.06336 R13 2.86536 0.00000 0.00000 -0.00007 -0.00007 2.86529 R14 2.05846 0.00000 0.00000 -0.00001 -0.00001 2.05845 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 2.73410 0.00003 0.00000 0.00016 0.00016 2.73426 R17 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R18 2.06345 0.00000 0.00000 0.00000 0.00000 2.06345 R19 2.05906 0.00000 0.00000 0.00001 0.00001 2.05907 R20 1.80919 0.00000 0.00000 -0.00001 -0.00001 1.80918 R21 2.46128 -0.00005 0.00000 -0.00013 -0.00013 2.46115 A1 1.89490 0.00000 0.00000 -0.00003 -0.00003 1.89487 A2 1.89139 0.00000 0.00000 -0.00001 -0.00001 1.89137 A3 1.92273 0.00000 0.00000 -0.00007 -0.00007 1.92266 A4 1.89913 0.00000 0.00000 -0.00001 -0.00001 1.89912 A5 1.93103 0.00001 0.00000 0.00004 0.00004 1.93107 A6 1.92386 0.00001 0.00000 0.00008 0.00008 1.92394 A7 1.90465 0.00000 0.00000 0.00005 0.00005 1.90469 A8 1.92367 0.00000 0.00000 0.00006 0.00006 1.92373 A9 1.83820 0.00001 0.00000 0.00008 0.00008 1.83829 A10 1.95365 0.00000 0.00000 0.00005 0.00005 1.95370 A11 1.92358 -0.00001 0.00000 -0.00021 -0.00021 1.92337 A12 1.91661 0.00000 0.00000 -0.00003 -0.00003 1.91658 A13 1.89450 0.00000 0.00000 0.00005 0.00005 1.89455 A14 1.87978 0.00000 0.00000 0.00000 0.00000 1.87978 A15 2.00842 0.00000 0.00000 -0.00007 -0.00007 2.00835 A16 1.86162 0.00000 0.00000 -0.00003 -0.00003 1.86158 A17 1.91542 0.00000 0.00000 0.00009 0.00009 1.91551 A18 1.89836 0.00000 0.00000 -0.00003 -0.00003 1.89832 A19 1.91650 -0.00001 0.00000 -0.00015 -0.00015 1.91635 A20 1.94244 0.00000 0.00000 0.00001 0.00001 1.94244 A21 1.98266 0.00001 0.00000 0.00007 0.00007 1.98273 A22 1.86949 0.00000 0.00000 -0.00004 -0.00004 1.86945 A23 1.85806 0.00000 0.00000 0.00015 0.00015 1.85821 A24 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A25 1.94133 0.00000 0.00000 0.00003 0.00003 1.94136 A26 1.96225 0.00001 0.00000 0.00010 0.00010 1.96235 A27 1.93924 0.00000 0.00000 -0.00001 -0.00001 1.93923 A28 1.92217 0.00000 0.00000 0.00001 0.00001 1.92218 A29 1.82062 0.00000 0.00000 -0.00007 -0.00007 1.82055 A30 1.87189 -0.00001 0.00000 -0.00008 -0.00008 1.87181 A31 1.93506 0.00000 0.00000 -0.00003 -0.00003 1.93503 A32 1.94799 0.00001 0.00000 0.00008 0.00008 1.94807 A33 1.91833 0.00000 0.00000 0.00001 0.00001 1.91834 A34 1.88055 0.00000 0.00000 -0.00007 -0.00007 1.88049 A35 1.89543 0.00000 0.00000 -0.00006 -0.00006 1.89537 A36 1.88481 0.00000 0.00000 0.00006 0.00006 1.88487 A37 1.90311 0.00000 0.00000 -0.00001 -0.00001 1.90310 A38 1.96222 0.00001 0.00000 0.00004 0.00004 1.96226 D1 1.05092 0.00000 0.00000 0.00056 0.00056 1.05147 D2 -3.08018 0.00000 0.00000 0.00069 0.00069 -3.07949 D3 -1.01393 0.00000 0.00000 0.00073 0.00073 -1.01320 D4 -1.04445 0.00000 0.00000 0.00061 0.00061 -1.04384 D5 1.10764 0.00000 0.00000 0.00075 0.00075 1.10838 D6 -3.10930 0.00000 0.00000 0.00078 0.00078 -3.10851 D7 3.13736 0.00000 0.00000 0.00055 0.00055 3.13790 D8 -0.99375 0.00000 0.00000 0.00068 0.00068 -0.99306 D9 1.07251 0.00000 0.00000 0.00072 0.00072 1.07323 D10 1.08189 0.00000 0.00000 0.00043 0.00043 1.08232 D11 -0.92741 0.00000 0.00000 0.00044 0.00044 -0.92696 D12 -3.04765 0.00000 0.00000 0.00053 0.00053 -3.04712 D13 -1.05226 0.00000 0.00000 0.00028 0.00028 -1.05198 D14 -3.06155 0.00000 0.00000 0.00030 0.00030 -3.06126 D15 1.10139 0.00000 0.00000 0.00039 0.00039 1.10178 D16 3.09245 0.00000 0.00000 0.00044 0.00044 3.09289 D17 1.08315 0.00000 0.00000 0.00045 0.00045 1.08361 D18 -1.03709 0.00001 0.00000 0.00054 0.00054 -1.03655 D19 -1.12768 0.00000 0.00000 0.00039 0.00039 -1.12729 D20 3.05886 0.00000 0.00000 0.00044 0.00044 3.05930 D21 0.96808 0.00000 0.00000 0.00031 0.00031 0.96839 D22 0.99557 0.00001 0.00000 0.00053 0.00053 0.99610 D23 -1.10108 0.00001 0.00000 0.00058 0.00058 -1.10050 D24 3.09132 0.00000 0.00000 0.00045 0.00045 3.09177 D25 3.13801 0.00000 0.00000 0.00028 0.00028 3.13828 D26 1.04136 0.00000 0.00000 0.00032 0.00032 1.04168 D27 -1.04942 -0.00001 0.00000 0.00019 0.00019 -1.04923 D28 -2.84312 0.00000 0.00000 0.00270 0.00270 -2.84042 D29 1.38797 0.00000 0.00000 0.00270 0.00270 1.39067 D30 -0.77214 0.00001 0.00000 0.00280 0.00280 -0.76934 D31 1.01151 0.00000 0.00000 -0.00013 -0.00013 1.01138 D32 -1.05546 0.00000 0.00000 0.00001 0.00001 -1.05545 D33 3.08978 0.00000 0.00000 -0.00001 -0.00001 3.08977 D34 -3.12918 0.00000 0.00000 -0.00005 -0.00005 -3.12923 D35 1.08703 0.00000 0.00000 0.00010 0.00010 1.08713 D36 -1.05091 0.00000 0.00000 0.00008 0.00008 -1.05083 D37 -1.09862 0.00000 0.00000 -0.00006 -0.00006 -1.09868 D38 3.11759 0.00000 0.00000 0.00008 0.00008 3.11767 D39 0.97964 0.00000 0.00000 0.00007 0.00007 0.97971 D40 -3.06091 0.00000 0.00000 0.00019 0.00019 -3.06071 D41 -0.89595 0.00000 0.00000 0.00031 0.00031 -0.89565 D42 1.20223 0.00000 0.00000 0.00026 0.00026 1.20249 D43 -0.94951 0.00000 0.00000 0.00014 0.00014 -0.94937 D44 1.21544 0.00000 0.00000 0.00026 0.00026 1.21570 D45 -2.96956 0.00000 0.00000 0.00021 0.00021 -2.96935 D46 1.05537 0.00000 0.00000 0.00016 0.00016 1.05553 D47 -3.06286 0.00000 0.00000 0.00027 0.00027 -3.06259 D48 -0.96468 0.00000 0.00000 0.00023 0.00023 -0.96445 D49 -1.63633 0.00000 0.00000 0.00007 0.00007 -1.63626 D50 2.55349 0.00000 0.00000 0.00008 0.00008 2.55356 D51 0.51460 0.00000 0.00000 0.00013 0.00013 0.51473 Item Value Threshold Converged? 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IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 7 days 2 hours 21 minutes 10.3 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 17:53:42 2018.