Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496749/Gau-122796.inp" -scrdir="/scratch/9496749/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 122801. 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-r040-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; ---- M040 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.30161 1.53015 -1.34837 6 -2.43933 1.21591 -0.30601 1 -2.03634 2.00463 0.33798 1 -3.51329 1.13578 -0.11362 6 -1.76353 -0.1394 -0.04713 6 -0.26537 -0.12715 -0.43228 1 -0.19312 0.11234 -1.50461 1 0.11269 -1.14836 -0.31479 6 0.63268 0.84795 0.34497 1 0.60456 0.63087 1.41914 1 0.27819 1.87905 0.22436 6 2.08285 0.82918 -0.1139 1 2.18827 0.94959 -1.1966 1 2.69093 1.5814 0.39698 6 -1.98227 -0.59357 1.39859 1 -1.57764 0.13072 2.11166 1 -1.50384 -1.56243 1.57155 1 -3.0534 -0.70313 1.59173 8 -2.41621 -1.15163 -0.84257 1 -2.31341 -0.93009 -1.7785 8 2.64876 -0.47789 0.22919 8 3.89593 -0.59648 -0.19442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0974 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5364 estimate D2E/DX2 ! ! R5 R(5,6) 1.5469 estimate D2E/DX2 ! ! R6 R(5,15) 1.5311 estimate D2E/DX2 ! ! R7 R(5,19) 1.4434 estimate D2E/DX2 ! ! R8 R(6,7) 1.1011 estimate D2E/DX2 ! ! R9 R(6,8) 1.0953 estimate D2E/DX2 ! ! R10 R(6,9) 1.5367 estimate D2E/DX2 ! ! R11 R(9,10) 1.0962 estimate D2E/DX2 ! ! R12 R(9,11) 1.097 estimate D2E/DX2 ! ! R13 R(9,12) 1.5212 estimate D2E/DX2 ! ! R14 R(12,13) 1.0945 estimate D2E/DX2 ! ! R15 R(12,14) 1.0939 estimate D2E/DX2 ! ! R16 R(12,21) 1.4651 estimate D2E/DX2 ! ! R17 R(15,16) 1.094 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.0939 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.8281 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1331 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9439 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0949 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9861 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7279 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.151 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9733 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0791 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.0742 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.835 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.3437 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.9229 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.4699 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4279 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5352 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.4342 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.6128 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.791 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.6078 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.3732 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.594 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.5173 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.6488 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.8847 estimate D2E/DX2 ! ! A26 A(9,12,14) 112.3692 estimate D2E/DX2 ! ! A27 A(9,12,21) 107.9758 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.44 estimate D2E/DX2 ! ! A29 A(13,12,21) 107.0145 estimate D2E/DX2 ! ! A30 A(14,12,21) 106.8226 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.4833 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4512 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.6524 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7508 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2641 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.151 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.9391 estimate D2E/DX2 ! ! A38 A(12,21,22) 111.6703 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 55.0854 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.7152 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.3016 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.4493 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.75 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.1636 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.5097 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.291 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 55.1226 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.8123 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -174.3553 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 62.3202 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 174.5882 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.0452 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -63.2794 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 60.3013 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -54.2417 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -177.5662 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -59.3768 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 179.5949 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 60.5028 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 66.8652 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -54.1631 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -173.2553 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -176.722 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.2497 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.8424 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 61.6541 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -60.3775 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -179.7018 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 59.2253 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -58.753 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -178.4867 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -178.9109 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 63.1108 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -56.6229 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -62.9824 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 179.0393 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 59.3056 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.3193 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 175.6773 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -66.7712 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.8619 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.78 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 56.7715 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.6492 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 53.7089 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 171.2604 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 177.0918 estimate D2E/DX2 ! ! D50 D(13,12,21,22) 55.3001 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -61.8379 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 -2.301608 1.530153 -1.348373 2 6 0 -2.439329 1.215909 -0.306012 3 1 0 -2.036341 2.004626 0.337976 4 1 0 -3.513285 1.135779 -0.113617 5 6 0 -1.763530 -0.139398 -0.047127 6 6 0 -0.265370 -0.127148 -0.432279 7 1 0 -0.193121 0.112339 -1.504610 8 1 0 0.112693 -1.148364 -0.314790 9 6 0 0.632676 0.847954 0.344974 10 1 0 0.604560 0.630865 1.419136 11 1 0 0.278185 1.879052 0.224356 12 6 0 2.082854 0.829176 -0.113899 13 1 0 2.188266 0.949586 -1.196604 14 1 0 2.690932 1.581395 0.396982 15 6 0 -1.982269 -0.593573 1.398593 16 1 0 -1.577638 0.130719 2.111656 17 1 0 -1.503844 -1.562427 1.571546 18 1 0 -3.053399 -0.703128 1.591730 19 8 0 -2.416208 -1.151633 -0.842566 20 1 0 -2.313410 -0.930094 -1.778502 21 8 0 2.648760 -0.477891 0.229188 22 8 0 3.895926 -0.596479 -0.194420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097375 0.000000 3 H 1.771797 1.095077 0.000000 4 H 1.774349 1.093992 1.772060 0.000000 5 C 2.184072 1.536419 2.195352 2.166135 0.000000 6 C 2.780673 2.558485 2.876472 3.499355 1.546925 7 H 2.545648 2.774879 3.220766 3.742430 2.157270 8 H 3.751213 3.478891 3.871149 4.290163 2.147060 9 C 3.455842 3.161707 2.908881 4.181165 2.621147 10 H 4.112619 3.547347 3.167094 4.422773 2.889824 11 H 3.041470 2.847092 2.320713 3.878392 2.883824 12 C 4.608557 4.542753 4.307394 5.604532 3.967022 13 H 4.529797 4.720034 4.616855 5.806480 4.257214 14 H 5.289078 5.191085 4.746548 6.241121 4.795893 15 C 3.486834 2.527609 2.806861 2.760697 1.531087 16 H 3.801888 2.786623 2.620663 3.115881 2.183544 17 H 4.327402 3.481308 3.811708 3.762704 2.170841 18 H 3.767883 2.767889 3.152497 2.549761 2.160418 19 O 2.731474 2.427690 3.391158 2.639545 1.443375 20 H 2.497592 2.605650 3.628888 2.911936 1.981219 21 O 5.570196 5.389253 5.303291 6.379047 4.433873 22 O 6.653089 6.590346 6.499306 7.609445 5.679794 6 7 8 9 10 6 C 0.000000 7 H 1.101121 0.000000 8 H 1.095270 1.760274 0.000000 9 C 1.536695 2.155001 2.165862 0.000000 10 H 2.181536 3.074647 2.532605 1.096240 0.000000 11 H 2.179784 2.516491 3.079499 1.096985 1.758406 12 C 2.555402 2.761882 2.798670 1.521162 2.138896 13 H 2.786374 2.543001 3.080096 2.192408 3.074379 14 H 3.513761 3.753923 3.821717 2.185648 2.510230 15 C 2.552917 3.482521 2.762669 3.166394 2.862054 16 H 2.874047 3.872287 3.221942 2.919089 2.343442 17 H 2.758470 3.739729 2.518512 3.446612 3.046166 18 H 3.493060 4.293425 3.722525 4.188962 3.897434 19 O 2.417439 2.641599 2.583389 3.834618 4.173444 20 H 2.579051 2.378510 2.841843 4.043517 4.601742 21 O 3.008773 3.380934 2.679008 2.415754 2.612292 22 O 4.194429 4.351934 3.825169 3.609173 3.865621 11 12 13 14 15 11 H 0.000000 12 C 2.115062 0.000000 13 H 2.555669 1.094468 0.000000 14 H 2.437160 1.093888 1.786441 0.000000 15 C 3.549980 4.564764 5.148762 5.250954 0.000000 16 H 3.172168 4.340523 5.079091 4.823407 1.093976 17 H 4.102966 4.628703 5.254002 5.372091 1.094295 18 H 4.431345 5.624786 6.162899 6.296333 1.093903 19 O 4.193224 4.969519 5.073622 5.923580 2.350006 20 H 4.314986 5.019270 4.912931 6.006975 3.211983 21 O 3.342877 1.465054 2.069451 2.066541 4.777794 22 O 4.403598 2.307857 2.512129 2.558301 6.090228 16 17 18 19 20 16 H 0.000000 17 H 1.778738 0.000000 18 H 1.772990 1.771983 0.000000 19 O 3.327920 2.613254 2.555967 0.000000 20 H 4.098782 3.504007 3.457971 0.967276 0.000000 21 O 4.666533 4.496917 5.867015 5.220774 5.372005 22 O 5.983871 5.762743 7.175989 6.369562 6.416889 21 22 21 O 0.000000 22 O 1.322471 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 -2.301608 1.530153 -1.348373 2 6 0 -2.439329 1.215909 -0.306012 3 1 0 -2.036341 2.004626 0.337976 4 1 0 -3.513285 1.135779 -0.113617 5 6 0 -1.763530 -0.139398 -0.047127 6 6 0 -0.265370 -0.127148 -0.432279 7 1 0 -0.193121 0.112339 -1.504610 8 1 0 0.112693 -1.148364 -0.314790 9 6 0 0.632676 0.847954 0.344974 10 1 0 0.604560 0.630865 1.419136 11 1 0 0.278185 1.879052 0.224356 12 6 0 2.082854 0.829176 -0.113899 13 1 0 2.188266 0.949586 -1.196604 14 1 0 2.690932 1.581395 0.396982 15 6 0 -1.982269 -0.593573 1.398593 16 1 0 -1.577638 0.130719 2.111656 17 1 0 -1.503844 -1.562427 1.571546 18 1 0 -3.053399 -0.703128 1.591730 19 8 0 -2.416208 -1.151633 -0.842566 20 1 0 -2.313410 -0.930094 -1.778502 21 8 0 2.648760 -0.477891 0.229188 22 8 0 3.895926 -0.596479 -0.194420 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3283078 0.6503275 0.6275257 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 477.7452115101 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 = 477.7307450995 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.81D-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) = -462.043414431 A.U. after 19 cycles NFock= 19 Conv=0.52D-08 -V/T= 2.0066 = 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 ********************************************************************** 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 -- -19.37443 -19.32582 -19.25392 -10.35876 -10.35632 Alpha occ. eigenvalues -- -10.31017 -10.29612 -10.28481 -10.27821 -1.29421 Alpha occ. eigenvalues -- -1.12540 -0.99158 -0.91124 -0.86099 -0.79722 Alpha occ. eigenvalues -- -0.78901 -0.71927 -0.66477 -0.61885 -0.61762 Alpha occ. eigenvalues -- -0.59186 -0.56814 -0.55624 -0.54312 -0.53071 Alpha occ. eigenvalues -- -0.50779 -0.47970 -0.47908 -0.47508 -0.46381 Alpha occ. eigenvalues -- -0.44739 -0.43550 -0.43270 -0.40677 -0.37320 Alpha occ. eigenvalues -- -0.37048 -0.36311 Alpha virt. eigenvalues -- 0.02442 0.03302 0.03536 0.04119 0.05123 Alpha virt. eigenvalues -- 0.05304 0.05697 0.05814 0.06217 0.07573 Alpha virt. eigenvalues -- 0.07803 0.08346 0.08528 0.09870 0.10566 Alpha virt. eigenvalues -- 0.11055 0.11207 0.11666 0.11950 0.12305 Alpha virt. eigenvalues -- 0.12855 0.13054 0.13513 0.13817 0.14149 Alpha virt. eigenvalues -- 0.14452 0.14810 0.15092 0.15587 0.16370 Alpha virt. eigenvalues -- 0.16997 0.17287 0.18019 0.18414 0.18948 Alpha virt. eigenvalues -- 0.19139 0.19757 0.20233 0.21088 0.21293 Alpha virt. eigenvalues -- 0.21621 0.21902 0.22450 0.23014 0.23816 Alpha virt. eigenvalues -- 0.24135 0.24478 0.24839 0.25135 0.26216 Alpha virt. eigenvalues -- 0.26941 0.27149 0.27433 0.27988 0.28236 Alpha virt. eigenvalues -- 0.28896 0.29210 0.29856 0.30279 0.30686 Alpha virt. eigenvalues -- 0.31114 0.31412 0.31784 0.32126 0.32738 Alpha virt. eigenvalues -- 0.33323 0.34138 0.34329 0.34831 0.35107 Alpha virt. eigenvalues -- 0.35494 0.36199 0.36321 0.37089 0.37364 Alpha virt. eigenvalues -- 0.37639 0.37703 0.38475 0.39111 0.39470 Alpha virt. eigenvalues -- 0.39902 0.40224 0.41160 0.41187 0.41507 Alpha virt. eigenvalues -- 0.42014 0.42505 0.43027 0.43267 0.43761 Alpha virt. eigenvalues -- 0.44163 0.44716 0.45077 0.45534 0.46037 Alpha virt. eigenvalues -- 0.46568 0.47034 0.47508 0.48094 0.48444 Alpha virt. eigenvalues -- 0.48982 0.49426 0.50240 0.50786 0.51072 Alpha virt. eigenvalues -- 0.51507 0.52004 0.52194 0.52521 0.53079 Alpha virt. eigenvalues -- 0.53588 0.54560 0.54933 0.55485 0.55580 Alpha virt. eigenvalues -- 0.56543 0.57392 0.57942 0.58085 0.58977 Alpha virt. eigenvalues -- 0.59224 0.59652 0.60229 0.60918 0.61342 Alpha virt. eigenvalues -- 0.61734 0.62158 0.62701 0.63113 0.64065 Alpha virt. eigenvalues -- 0.64646 0.65546 0.66281 0.67500 0.68512 Alpha virt. eigenvalues -- 0.68745 0.69187 0.69785 0.70598 0.71296 Alpha virt. eigenvalues -- 0.71558 0.72139 0.72629 0.73520 0.74272 Alpha virt. eigenvalues -- 0.74873 0.75455 0.76363 0.77007 0.77102 Alpha virt. eigenvalues -- 0.77661 0.78714 0.79176 0.80454 0.81124 Alpha virt. eigenvalues -- 0.81269 0.81726 0.81817 0.83091 0.83525 Alpha virt. eigenvalues -- 0.83880 0.84574 0.84867 0.85199 0.85586 Alpha virt. eigenvalues -- 0.86174 0.86875 0.87504 0.87851 0.88435 Alpha virt. eigenvalues -- 0.88985 0.89385 0.90348 0.90507 0.91295 Alpha virt. eigenvalues -- 0.92310 0.92852 0.93542 0.94051 0.94663 Alpha virt. eigenvalues -- 0.94969 0.95435 0.95575 0.96412 0.96896 Alpha virt. eigenvalues -- 0.98636 0.99120 0.99373 0.99537 1.00012 Alpha virt. eigenvalues -- 1.00957 1.01924 1.02400 1.03139 1.03892 Alpha virt. eigenvalues -- 1.04061 1.04449 1.05248 1.05783 1.06548 Alpha virt. eigenvalues -- 1.06912 1.07385 1.07996 1.08608 1.09629 Alpha virt. eigenvalues -- 1.10045 1.10381 1.11523 1.11881 1.12339 Alpha virt. eigenvalues -- 1.13159 1.14070 1.14947 1.15374 1.15901 Alpha virt. eigenvalues -- 1.16618 1.17017 1.17611 1.17899 1.19082 Alpha virt. eigenvalues -- 1.19641 1.20836 1.21372 1.22108 1.22893 Alpha virt. eigenvalues -- 1.23741 1.24491 1.24871 1.25813 1.26542 Alpha virt. eigenvalues -- 1.27759 1.27997 1.28780 1.29787 1.30412 Alpha virt. eigenvalues -- 1.31377 1.31791 1.33219 1.33657 1.34176 Alpha virt. eigenvalues -- 1.34748 1.35134 1.36546 1.36892 1.38115 Alpha virt. eigenvalues -- 1.38650 1.39583 1.40709 1.41243 1.41377 Alpha virt. eigenvalues -- 1.42238 1.42594 1.43485 1.44669 1.45361 Alpha virt. eigenvalues -- 1.45377 1.46459 1.46856 1.47464 1.48730 Alpha virt. eigenvalues -- 1.49977 1.50392 1.50723 1.51416 1.51753 Alpha virt. eigenvalues -- 1.53724 1.54155 1.54412 1.55305 1.55875 Alpha virt. eigenvalues -- 1.56670 1.56925 1.57970 1.58308 1.59452 Alpha virt. eigenvalues -- 1.59930 1.60164 1.61579 1.61931 1.62684 Alpha virt. eigenvalues -- 1.63380 1.63544 1.63809 1.65130 1.65837 Alpha virt. eigenvalues -- 1.65958 1.66952 1.67291 1.67507 1.68309 Alpha virt. eigenvalues -- 1.69442 1.70022 1.71361 1.71578 1.72755 Alpha virt. eigenvalues -- 1.73098 1.73995 1.74965 1.75546 1.76169 Alpha virt. eigenvalues -- 1.76983 1.77661 1.78277 1.79210 1.79954 Alpha virt. eigenvalues -- 1.80414 1.81065 1.81762 1.82437 1.82949 Alpha virt. eigenvalues -- 1.83251 1.84363 1.85450 1.86290 1.88175 Alpha virt. eigenvalues -- 1.89039 1.90130 1.90613 1.91428 1.92511 Alpha virt. eigenvalues -- 1.93416 1.93810 1.94549 1.95183 1.96413 Alpha virt. eigenvalues -- 1.97447 1.97959 1.99256 1.99650 2.00557 Alpha virt. eigenvalues -- 2.01584 2.02435 2.03288 2.03443 2.04325 Alpha virt. eigenvalues -- 2.05863 2.06215 2.06980 2.08156 2.08636 Alpha virt. eigenvalues -- 2.09824 2.10632 2.12310 2.12473 2.13659 Alpha virt. eigenvalues -- 2.14457 2.14750 2.16128 2.17058 2.17799 Alpha virt. eigenvalues -- 2.18515 2.18829 2.20034 2.21020 2.21994 Alpha virt. eigenvalues -- 2.22899 2.23063 2.25149 2.25363 2.26320 Alpha virt. eigenvalues -- 2.27082 2.30460 2.31273 2.32429 2.33126 Alpha virt. eigenvalues -- 2.34403 2.34775 2.35752 2.36949 2.37814 Alpha virt. eigenvalues -- 2.37967 2.41420 2.41666 2.43026 2.44599 Alpha virt. eigenvalues -- 2.45352 2.45872 2.47665 2.48240 2.49951 Alpha virt. eigenvalues -- 2.52001 2.53570 2.56109 2.57421 2.59868 Alpha virt. eigenvalues -- 2.60571 2.60802 2.64438 2.64737 2.66522 Alpha virt. eigenvalues -- 2.68734 2.70180 2.72123 2.75392 2.77481 Alpha virt. eigenvalues -- 2.77833 2.79520 2.81397 2.82084 2.85126 Alpha virt. eigenvalues -- 2.86356 2.90351 2.92711 2.93908 2.96656 Alpha virt. eigenvalues -- 2.97587 3.00033 3.01732 3.03271 3.04851 Alpha virt. eigenvalues -- 3.07341 3.08920 3.11054 3.18326 3.19979 Alpha virt. eigenvalues -- 3.20400 3.23000 3.23286 3.25742 3.28083 Alpha virt. eigenvalues -- 3.29216 3.30549 3.32014 3.32929 3.34334 Alpha virt. eigenvalues -- 3.35534 3.36688 3.38934 3.39640 3.41058 Alpha virt. eigenvalues -- 3.42850 3.43205 3.44549 3.46243 3.47302 Alpha virt. eigenvalues -- 3.48084 3.50037 3.50589 3.50948 3.52566 Alpha virt. eigenvalues -- 3.53976 3.54613 3.55886 3.57558 3.57737 Alpha virt. eigenvalues -- 3.59731 3.60609 3.61201 3.61633 3.62745 Alpha virt. eigenvalues -- 3.64448 3.65475 3.66260 3.67812 3.68944 Alpha virt. eigenvalues -- 3.69877 3.70123 3.70949 3.72007 3.73447 Alpha virt. eigenvalues -- 3.75189 3.75778 3.75827 3.76473 3.78652 Alpha virt. eigenvalues -- 3.79896 3.80467 3.81303 3.82018 3.83498 Alpha virt. eigenvalues -- 3.84015 3.85950 3.87020 3.88449 3.90174 Alpha virt. eigenvalues -- 3.90338 3.90636 3.91574 3.91853 3.93371 Alpha virt. eigenvalues -- 3.96503 3.97384 3.98123 3.99659 3.99997 Alpha virt. eigenvalues -- 4.02043 4.02670 4.04048 4.04933 4.05544 Alpha virt. eigenvalues -- 4.06844 4.08850 4.09910 4.12076 4.12853 Alpha virt. eigenvalues -- 4.13783 4.14329 4.15766 4.16841 4.18084 Alpha virt. eigenvalues -- 4.20402 4.21939 4.22556 4.23366 4.23936 Alpha virt. eigenvalues -- 4.25335 4.26346 4.26799 4.28712 4.30225 Alpha virt. eigenvalues -- 4.32947 4.33513 4.35551 4.36496 4.39791 Alpha virt. eigenvalues -- 4.41245 4.42297 4.43084 4.44442 4.44696 Alpha virt. eigenvalues -- 4.47065 4.49367 4.50453 4.50761 4.51533 Alpha virt. eigenvalues -- 4.53395 4.53965 4.55781 4.58205 4.59110 Alpha virt. eigenvalues -- 4.59587 4.60517 4.61895 4.62319 4.64166 Alpha virt. eigenvalues -- 4.65291 4.65657 4.66554 4.68332 4.70436 Alpha virt. eigenvalues -- 4.71299 4.72208 4.74778 4.75411 4.77221 Alpha virt. eigenvalues -- 4.80204 4.82268 4.82552 4.84904 4.86075 Alpha virt. eigenvalues -- 4.87021 4.88071 4.89177 4.91086 4.92256 Alpha virt. eigenvalues -- 4.94949 4.95355 4.96950 4.99046 5.00652 Alpha virt. eigenvalues -- 5.01863 5.03578 5.05392 5.05548 5.08199 Alpha virt. eigenvalues -- 5.09497 5.10470 5.10947 5.14429 5.14738 Alpha virt. eigenvalues -- 5.15526 5.17151 5.18380 5.19584 5.21736 Alpha virt. eigenvalues -- 5.23752 5.24421 5.25410 5.28322 5.29857 Alpha virt. eigenvalues -- 5.30403 5.32707 5.33905 5.34714 5.34841 Alpha virt. eigenvalues -- 5.35817 5.38309 5.39207 5.40310 5.42354 Alpha virt. eigenvalues -- 5.43887 5.45322 5.48303 5.49682 5.50751 Alpha virt. eigenvalues -- 5.51980 5.56888 5.59251 5.59548 5.60917 Alpha virt. eigenvalues -- 5.64061 5.65762 5.67422 5.71909 5.75737 Alpha virt. eigenvalues -- 5.79706 5.82147 5.82880 5.86512 5.87724 Alpha virt. eigenvalues -- 5.89677 5.91015 5.91354 5.94396 5.95842 Alpha virt. eigenvalues -- 5.96268 5.98539 6.00941 6.05408 6.09217 Alpha virt. eigenvalues -- 6.11188 6.14518 6.17356 6.18540 6.19023 Alpha virt. eigenvalues -- 6.22528 6.31765 6.36473 6.40257 6.45247 Alpha virt. eigenvalues -- 6.46510 6.50034 6.56781 6.58937 6.60738 Alpha virt. eigenvalues -- 6.62393 6.63046 6.64350 6.65487 6.67260 Alpha virt. eigenvalues -- 6.67834 6.71131 6.71890 6.75065 6.78037 Alpha virt. eigenvalues -- 6.78457 6.84303 6.91726 6.95253 7.03631 Alpha virt. eigenvalues -- 7.04034 7.11631 7.13236 7.15649 7.20463 Alpha virt. eigenvalues -- 7.23150 7.24741 7.30379 7.33913 7.40958 Alpha virt. eigenvalues -- 7.53045 7.63257 7.73427 7.90607 7.93846 Alpha virt. eigenvalues -- 8.25405 8.29259 12.93787 14.31700 16.34290 Alpha virt. eigenvalues -- 17.17055 17.34787 17.54840 17.88373 18.15520 Alpha virt. eigenvalues -- 19.34818 Beta occ. eigenvalues -- -19.36574 -19.30880 -19.25392 -10.35911 -10.35632 Beta occ. eigenvalues -- -10.31019 -10.29612 -10.28481 -10.27821 -1.26569 Beta occ. eigenvalues -- -1.12540 -0.96409 -0.90583 -0.85359 -0.79718 Beta occ. eigenvalues -- -0.78389 -0.71610 -0.66416 -0.60609 -0.60146 Beta occ. eigenvalues -- -0.57737 -0.56120 -0.54735 -0.53808 -0.52414 Beta occ. eigenvalues -- -0.48660 -0.47862 -0.47437 -0.46955 -0.45099 Beta occ. eigenvalues -- -0.44618 -0.43490 -0.42728 -0.40610 -0.36415 Beta occ. eigenvalues -- -0.35244 Beta virt. eigenvalues -- -0.03674 0.02463 0.03345 0.03568 0.04135 Beta virt. eigenvalues -- 0.05157 0.05384 0.05727 0.05821 0.06236 Beta virt. eigenvalues -- 0.07606 0.07871 0.08334 0.08551 0.09879 Beta virt. eigenvalues -- 0.10586 0.11073 0.11286 0.11686 0.12020 Beta virt. eigenvalues -- 0.12332 0.12911 0.13388 0.13558 0.13899 Beta virt. eigenvalues -- 0.14158 0.14454 0.14844 0.15142 0.15667 Beta virt. eigenvalues -- 0.16469 0.17123 0.17327 0.18116 0.18456 Beta virt. eigenvalues -- 0.19052 0.19183 0.19876 0.20563 0.21117 Beta virt. eigenvalues -- 0.21346 0.21675 0.22049 0.22998 0.23409 Beta virt. eigenvalues -- 0.23858 0.24235 0.24727 0.24843 0.25341 Beta virt. eigenvalues -- 0.26370 0.27011 0.27185 0.27474 0.28052 Beta virt. eigenvalues -- 0.28333 0.28949 0.29300 0.29875 0.30284 Beta virt. eigenvalues -- 0.30767 0.31129 0.31414 0.31793 0.32173 Beta virt. eigenvalues -- 0.32745 0.33338 0.34137 0.34332 0.34867 Beta virt. eigenvalues -- 0.35244 0.35540 0.36221 0.36362 0.37131 Beta virt. eigenvalues -- 0.37397 0.37656 0.37725 0.38497 0.39118 Beta virt. eigenvalues -- 0.39492 0.39909 0.40251 0.41194 0.41244 Beta virt. eigenvalues -- 0.41572 0.42055 0.42534 0.43104 0.43290 Beta virt. eigenvalues -- 0.43786 0.44182 0.44724 0.45110 0.45544 Beta virt. eigenvalues -- 0.46082 0.46636 0.47067 0.47577 0.48119 Beta virt. eigenvalues -- 0.48492 0.49007 0.49434 0.50266 0.50817 Beta virt. eigenvalues -- 0.51080 0.51550 0.52037 0.52229 0.52568 Beta virt. eigenvalues -- 0.53084 0.53592 0.54587 0.54977 0.55518 Beta virt. eigenvalues -- 0.55623 0.56580 0.57429 0.57963 0.58107 Beta virt. eigenvalues -- 0.59015 0.59250 0.59682 0.60361 0.60949 Beta virt. eigenvalues -- 0.61358 0.61790 0.62175 0.62754 0.63167 Beta virt. eigenvalues -- 0.64110 0.64712 0.65611 0.66328 0.67569 Beta virt. eigenvalues -- 0.68556 0.68873 0.69232 0.69863 0.70617 Beta virt. eigenvalues -- 0.71372 0.71630 0.72179 0.72797 0.73563 Beta virt. eigenvalues -- 0.74377 0.74933 0.75465 0.76429 0.77050 Beta virt. eigenvalues -- 0.77582 0.77720 0.78789 0.79456 0.80531 Beta virt. eigenvalues -- 0.81178 0.81323 0.81786 0.81936 0.83202 Beta virt. eigenvalues -- 0.83589 0.83894 0.84622 0.84931 0.85254 Beta virt. eigenvalues -- 0.85741 0.86242 0.86925 0.87537 0.88011 Beta virt. eigenvalues -- 0.88503 0.89066 0.89469 0.90451 0.90520 Beta virt. eigenvalues -- 0.91420 0.92379 0.92877 0.93562 0.94099 Beta virt. eigenvalues -- 0.94683 0.95051 0.95517 0.95597 0.96476 Beta virt. eigenvalues -- 0.96928 0.98721 0.99197 0.99435 0.99579 Beta virt. eigenvalues -- 1.00110 1.01022 1.01969 1.02520 1.03149 Beta virt. eigenvalues -- 1.03934 1.04136 1.04480 1.05349 1.05795 Beta virt. eigenvalues -- 1.06693 1.06977 1.07447 1.08047 1.08773 Beta virt. eigenvalues -- 1.09672 1.10178 1.10478 1.11660 1.11923 Beta virt. eigenvalues -- 1.12409 1.13257 1.14108 1.15049 1.15389 Beta virt. eigenvalues -- 1.15916 1.16661 1.17033 1.17722 1.17918 Beta virt. eigenvalues -- 1.19125 1.19677 1.20864 1.21522 1.22251 Beta virt. eigenvalues -- 1.23007 1.23772 1.24609 1.24872 1.25844 Beta virt. eigenvalues -- 1.26598 1.27777 1.28032 1.28873 1.29823 Beta virt. eigenvalues -- 1.30427 1.31402 1.31821 1.33240 1.33820 Beta virt. eigenvalues -- 1.34242 1.34916 1.35182 1.36563 1.37063 Beta virt. eigenvalues -- 1.38256 1.38777 1.39619 1.40762 1.41381 Beta virt. eigenvalues -- 1.41430 1.42384 1.42628 1.43568 1.44701 Beta virt. eigenvalues -- 1.45379 1.45473 1.46564 1.47041 1.47503 Beta virt. eigenvalues -- 1.48756 1.50009 1.50409 1.50756 1.51433 Beta virt. eigenvalues -- 1.51779 1.53798 1.54277 1.54495 1.55352 Beta virt. eigenvalues -- 1.55923 1.56710 1.56979 1.58029 1.58373 Beta virt. eigenvalues -- 1.59501 1.60034 1.60238 1.61659 1.61953 Beta virt. eigenvalues -- 1.62731 1.63438 1.63572 1.63831 1.65217 Beta virt. eigenvalues -- 1.65886 1.66005 1.67005 1.67337 1.67539 Beta virt. eigenvalues -- 1.68344 1.69474 1.70056 1.71436 1.71641 Beta virt. eigenvalues -- 1.72832 1.73135 1.74029 1.75049 1.75579 Beta virt. eigenvalues -- 1.76205 1.77023 1.77797 1.78330 1.79262 Beta virt. eigenvalues -- 1.79995 1.80536 1.81137 1.81799 1.82490 Beta virt. eigenvalues -- 1.82965 1.83274 1.84415 1.85492 1.86329 Beta virt. eigenvalues -- 1.88196 1.89115 1.90220 1.90720 1.91464 Beta virt. eigenvalues -- 1.92541 1.93542 1.93953 1.94662 1.95278 Beta virt. eigenvalues -- 1.96724 1.97730 1.98087 1.99365 1.99750 Beta virt. eigenvalues -- 2.00638 2.01622 2.02556 2.03403 2.04087 Beta virt. eigenvalues -- 2.04402 2.06222 2.06384 2.07375 2.08235 Beta virt. eigenvalues -- 2.08894 2.10156 2.11297 2.12476 2.13319 Beta virt. eigenvalues -- 2.14331 2.14946 2.15231 2.16286 2.17326 Beta virt. eigenvalues -- 2.17902 2.18712 2.19447 2.20405 2.21230 Beta virt. eigenvalues -- 2.22136 2.23080 2.23679 2.25352 2.25728 Beta virt. eigenvalues -- 2.26438 2.27297 2.30710 2.31410 2.32621 Beta virt. eigenvalues -- 2.33379 2.34574 2.35217 2.35892 2.37243 Beta virt. eigenvalues -- 2.38118 2.38279 2.41507 2.41764 2.43186 Beta virt. eigenvalues -- 2.44730 2.45467 2.45917 2.47851 2.48356 Beta virt. eigenvalues -- 2.50142 2.52393 2.53724 2.56279 2.57628 Beta virt. eigenvalues -- 2.60069 2.60703 2.60926 2.64561 2.65163 Beta virt. eigenvalues -- 2.66869 2.69017 2.70406 2.72228 2.75774 Beta virt. eigenvalues -- 2.77649 2.78081 2.79695 2.81753 2.82645 Beta virt. eigenvalues -- 2.85169 2.86425 2.90504 2.92793 2.93984 Beta virt. eigenvalues -- 2.96819 2.97877 3.00368 3.01969 3.03431 Beta virt. eigenvalues -- 3.05007 3.07479 3.08958 3.11275 3.18624 Beta virt. eigenvalues -- 3.20356 3.21128 3.23188 3.24088 3.25922 Beta virt. eigenvalues -- 3.28200 3.29251 3.30685 3.32221 3.33099 Beta virt. eigenvalues -- 3.34512 3.35684 3.36862 3.39116 3.39655 Beta virt. eigenvalues -- 3.41174 3.42922 3.43320 3.44614 3.46279 Beta virt. eigenvalues -- 3.47384 3.48136 3.50058 3.50646 3.50989 Beta virt. eigenvalues -- 3.52629 3.54053 3.54650 3.55904 3.57575 Beta virt. eigenvalues -- 3.57769 3.59749 3.60660 3.61217 3.61684 Beta virt. eigenvalues -- 3.62787 3.64496 3.65513 3.66288 3.67859 Beta virt. eigenvalues -- 3.68972 3.69897 3.70163 3.70961 3.72029 Beta virt. eigenvalues -- 3.73472 3.75221 3.75796 3.75843 3.76537 Beta virt. eigenvalues -- 3.78698 3.79950 3.80543 3.81315 3.82055 Beta virt. eigenvalues -- 3.83529 3.84066 3.86055 3.87065 3.88489 Beta virt. eigenvalues -- 3.90188 3.90369 3.90664 3.91661 3.91889 Beta virt. eigenvalues -- 3.93452 3.96558 3.97426 3.98198 3.99730 Beta virt. eigenvalues -- 4.00052 4.02083 4.02712 4.04207 4.05016 Beta virt. eigenvalues -- 4.05586 4.06955 4.08945 4.10100 4.12149 Beta virt. eigenvalues -- 4.13031 4.13888 4.14558 4.15920 4.16996 Beta virt. eigenvalues -- 4.18571 4.20581 4.22073 4.22824 4.23902 Beta virt. eigenvalues -- 4.24025 4.25433 4.26451 4.26912 4.28875 Beta virt. eigenvalues -- 4.30455 4.33513 4.33939 4.36355 4.36690 Beta virt. eigenvalues -- 4.40234 4.41294 4.42405 4.44230 4.44720 Beta virt. eigenvalues -- 4.44871 4.47185 4.49594 4.50509 4.51036 Beta virt. eigenvalues -- 4.51858 4.54037 4.54391 4.55928 4.58422 Beta virt. eigenvalues -- 4.59398 4.59874 4.60638 4.62189 4.62378 Beta virt. eigenvalues -- 4.64288 4.65368 4.65700 4.66596 4.68427 Beta virt. eigenvalues -- 4.70541 4.71430 4.72260 4.74824 4.75521 Beta virt. eigenvalues -- 4.77279 4.80301 4.82403 4.82635 4.84976 Beta virt. eigenvalues -- 4.86106 4.87100 4.88159 4.89280 4.91187 Beta virt. eigenvalues -- 4.92294 4.94990 4.95509 4.97041 4.99066 Beta virt. eigenvalues -- 5.00691 5.01940 5.03615 5.05429 5.05711 Beta virt. eigenvalues -- 5.08252 5.09555 5.10488 5.10997 5.14494 Beta virt. eigenvalues -- 5.14755 5.15561 5.17186 5.18393 5.19611 Beta virt. eigenvalues -- 5.21829 5.23854 5.24468 5.25504 5.28370 Beta virt. eigenvalues -- 5.29917 5.30430 5.32727 5.33950 5.34734 Beta virt. eigenvalues -- 5.34898 5.35851 5.38367 5.39241 5.40350 Beta virt. eigenvalues -- 5.42368 5.43907 5.45349 5.48334 5.49714 Beta virt. eigenvalues -- 5.50766 5.51990 5.56923 5.59279 5.59569 Beta virt. eigenvalues -- 5.60943 5.64143 5.66266 5.67990 5.72010 Beta virt. eigenvalues -- 5.76159 5.79736 5.82423 5.82910 5.86590 Beta virt. eigenvalues -- 5.87842 5.89753 5.91124 5.91641 5.94510 Beta virt. eigenvalues -- 5.96249 5.97120 5.98855 6.02480 6.05569 Beta virt. eigenvalues -- 6.09263 6.11787 6.15198 6.19711 6.21170 Beta virt. eigenvalues -- 6.23057 6.23543 6.32843 6.37233 6.42425 Beta virt. eigenvalues -- 6.46641 6.47206 6.51251 6.58491 6.59240 Beta virt. eigenvalues -- 6.61295 6.62801 6.64135 6.65638 6.66000 Beta virt. eigenvalues -- 6.67382 6.67860 6.71196 6.77185 6.78302 Beta virt. eigenvalues -- 6.78604 6.80614 6.86016 6.96433 6.97722 Beta virt. eigenvalues -- 7.03636 7.04060 7.14782 7.15339 7.15965 Beta virt. eigenvalues -- 7.21456 7.24112 7.26639 7.31816 7.33941 Beta virt. eigenvalues -- 7.44113 7.53048 7.63266 7.74478 7.91797 Beta virt. eigenvalues -- 7.93850 8.26391 8.29270 12.96817 14.33111 Beta virt. eigenvalues -- 16.34292 17.17057 17.34786 17.54838 17.88371 Beta virt. eigenvalues -- 18.15513 19.34818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.383110 0.422883 -0.015672 0.006201 -0.060958 -0.034777 2 C 0.422883 6.435319 0.334089 0.497790 -0.148751 -0.073257 3 H -0.015672 0.334089 0.381159 -0.013546 0.012584 -0.007791 4 H 0.006201 0.497790 -0.013546 0.406577 -0.074085 0.003834 5 C -0.060958 -0.148751 0.012584 -0.074085 5.870500 -0.009494 6 C -0.034777 -0.073257 -0.007791 0.003834 -0.009494 5.973533 7 H -0.027806 -0.049591 0.010180 -0.004012 -0.224426 0.411806 8 H -0.002628 0.001245 0.005986 0.001272 -0.160843 0.409157 9 C 0.006564 -0.012419 -0.009070 0.002896 0.138993 0.008547 10 H 0.002740 -0.008677 -0.010337 -0.000146 -0.002763 -0.091686 11 H 0.001648 0.006052 -0.010742 0.000977 -0.011314 0.005660 12 C 0.002125 -0.010186 -0.003228 -0.001594 -0.021899 -0.021028 13 H 0.000595 -0.002163 -0.000865 -0.000259 0.014045 -0.038395 14 H 0.000195 0.001264 -0.000229 -0.000017 -0.003617 0.043183 15 C 0.008674 0.014520 -0.009302 -0.030403 -0.493446 -0.073979 16 H -0.003847 -0.025329 0.006547 -0.003778 -0.078290 0.010240 17 H 0.001595 0.020371 -0.001584 -0.000885 -0.050093 -0.040801 18 H 0.000169 -0.029422 -0.003562 -0.006969 -0.073418 0.005722 19 O 0.010650 0.032525 -0.004151 0.007596 -0.676571 0.119110 20 H 0.008376 0.016312 -0.002498 0.010596 0.053006 0.000766 21 O 0.000071 0.000431 0.000073 0.000049 0.017079 -0.014360 22 O 0.000127 -0.000411 0.000040 -0.000057 -0.001279 -0.010407 7 8 9 10 11 12 1 H -0.027806 -0.002628 0.006564 0.002740 0.001648 0.002125 2 C -0.049591 0.001245 -0.012419 -0.008677 0.006052 -0.010186 3 H 0.010180 0.005986 -0.009070 -0.010337 -0.010742 -0.003228 4 H -0.004012 0.001272 0.002896 -0.000146 0.000977 -0.001594 5 C -0.224426 -0.160843 0.138993 -0.002763 -0.011314 -0.021899 6 C 0.411806 0.409157 0.008547 -0.091686 0.005660 -0.021028 7 H 0.580572 0.069801 -0.034167 -0.025476 -0.007983 -0.001384 8 H 0.069801 0.546702 -0.064015 -0.021259 -0.004027 -0.012237 9 C -0.034167 -0.064015 5.864024 0.413003 0.458777 -0.251368 10 H -0.025476 -0.021259 0.413003 0.659546 0.006877 -0.069808 11 H -0.007983 -0.004027 0.458777 0.006877 0.413292 -0.084689 12 C -0.001384 -0.012237 -0.251368 -0.069808 -0.084689 6.187330 13 H -0.052476 -0.020054 0.019138 0.074109 -0.000764 0.306744 14 H 0.021180 0.007735 -0.119937 -0.121742 -0.005823 0.387691 15 C 0.032326 -0.043566 -0.011382 -0.014083 0.000202 -0.006617 16 H 0.008828 0.005988 -0.013932 -0.007022 -0.003601 0.004579 17 H 0.002219 -0.012868 0.001709 -0.003891 0.001285 -0.001692 18 H -0.000557 -0.006553 0.004362 0.001111 0.000968 0.000175 19 O 0.055416 0.019752 -0.012157 0.000611 0.000933 0.001893 20 H -0.019174 0.015201 -0.002459 0.001074 0.000072 -0.000491 21 O -0.024746 -0.041096 -0.012642 -0.002590 0.003746 0.036780 22 O -0.000359 0.004808 -0.007207 -0.004489 -0.003105 -0.124443 13 14 15 16 17 18 1 H 0.000595 0.000195 0.008674 -0.003847 0.001595 0.000169 2 C -0.002163 0.001264 0.014520 -0.025329 0.020371 -0.029422 3 H -0.000865 -0.000229 -0.009302 0.006547 -0.001584 -0.003562 4 H -0.000259 -0.000017 -0.030403 -0.003778 -0.000885 -0.006969 5 C 0.014045 -0.003617 -0.493446 -0.078290 -0.050093 -0.073418 6 C -0.038395 0.043183 -0.073979 0.010240 -0.040801 0.005722 7 H -0.052476 0.021180 0.032326 0.008828 0.002219 -0.000557 8 H -0.020054 0.007735 -0.043566 0.005988 -0.012868 -0.006553 9 C 0.019138 -0.119937 -0.011382 -0.013932 0.001709 0.004362 10 H 0.074109 -0.121742 -0.014083 -0.007022 -0.003891 0.001111 11 H -0.000764 -0.005823 0.000202 -0.003601 0.001285 0.000968 12 C 0.306744 0.387691 -0.006617 0.004579 -0.001692 0.000175 13 H 0.638765 -0.229217 -0.004607 -0.001484 0.000070 -0.000085 14 H -0.229217 0.691787 0.005042 0.001984 -0.000118 0.000145 15 C -0.004607 0.005042 6.570845 0.359890 0.448123 0.481206 16 H -0.001484 0.001984 0.359890 0.366478 -0.000695 -0.005274 17 H 0.000070 -0.000118 0.448123 -0.000695 0.393450 -0.000219 18 H -0.000085 0.000145 0.481206 -0.005274 -0.000219 0.397601 19 O -0.000414 0.000186 0.044322 0.007669 0.024733 0.024319 20 H 0.000011 -0.000318 -0.044391 -0.000828 -0.008199 -0.003075 21 O 0.016981 0.017249 -0.005262 -0.001025 -0.001286 -0.000023 22 O 0.038158 0.039531 0.000242 0.000118 0.000290 0.000003 19 20 21 22 1 H 0.010650 0.008376 0.000071 0.000127 2 C 0.032525 0.016312 0.000431 -0.000411 3 H -0.004151 -0.002498 0.000073 0.000040 4 H 0.007596 0.010596 0.000049 -0.000057 5 C -0.676571 0.053006 0.017079 -0.001279 6 C 0.119110 0.000766 -0.014360 -0.010407 7 H 0.055416 -0.019174 -0.024746 -0.000359 8 H 0.019752 0.015201 -0.041096 0.004808 9 C -0.012157 -0.002459 -0.012642 -0.007207 10 H 0.000611 0.001074 -0.002590 -0.004489 11 H 0.000933 0.000072 0.003746 -0.003105 12 C 0.001893 -0.000491 0.036780 -0.124443 13 H -0.000414 0.000011 0.016981 0.038158 14 H 0.000186 -0.000318 0.017249 0.039531 15 C 0.044322 -0.044391 -0.005262 0.000242 16 H 0.007669 -0.000828 -0.001025 0.000118 17 H 0.024733 -0.008199 -0.001286 0.000290 18 H 0.024319 -0.003075 -0.000023 0.000003 19 O 9.103073 0.147662 -0.002156 -0.000114 20 H 0.147662 0.673134 0.000415 -0.000029 21 O -0.002156 0.000415 8.383000 -0.237729 22 O -0.000114 -0.000029 -0.237729 8.686188 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001956 0.000048 -0.000595 0.000161 0.002608 -0.000265 2 C 0.000048 0.001090 0.000433 0.000014 0.001247 -0.002387 3 H -0.000595 0.000433 0.001806 -0.000319 -0.002086 -0.001827 4 H 0.000161 0.000014 -0.000319 -0.000092 0.000100 -0.000056 5 C 0.002608 0.001247 -0.002086 0.000100 0.016805 -0.003098 6 C -0.000265 -0.002387 -0.001827 -0.000056 -0.003098 -0.001486 7 H 0.000397 0.001255 0.000057 -0.000061 0.002361 -0.004788 8 H -0.000266 -0.000147 0.000046 -0.000037 -0.006288 -0.001262 9 C -0.002700 -0.000261 0.002558 0.000234 -0.003142 0.004474 10 H -0.000258 -0.000666 -0.000323 0.000108 -0.002655 0.011502 11 H -0.000960 -0.000659 -0.000152 0.000032 -0.006352 0.002437 12 C -0.000330 -0.000390 0.000138 0.000006 -0.002062 -0.004511 13 H 0.000101 0.000204 -0.000074 0.000041 -0.000199 0.005421 14 H -0.000074 -0.000175 0.000080 -0.000023 0.000810 -0.007658 15 C 0.000733 0.000463 -0.000256 -0.000186 0.003589 -0.003180 16 H 0.000060 0.000059 -0.000096 -0.000053 -0.000062 -0.000431 17 H -0.000071 -0.000139 -0.000022 -0.000036 0.000551 -0.000117 18 H -0.000074 0.000337 0.000293 0.000118 -0.001042 -0.000074 19 O -0.000935 -0.000668 0.000301 0.000076 -0.003371 0.001414 20 H 0.000390 0.000232 -0.000027 -0.000022 0.001421 -0.000900 21 O 0.000040 0.000081 0.000063 0.000009 0.002099 0.008154 22 O 0.000014 0.000038 -0.000012 0.000002 -0.000611 -0.001748 7 8 9 10 11 12 1 H 0.000397 -0.000266 -0.002700 -0.000258 -0.000960 -0.000330 2 C 0.001255 -0.000147 -0.000261 -0.000666 -0.000659 -0.000390 3 H 0.000057 0.000046 0.002558 -0.000323 -0.000152 0.000138 4 H -0.000061 -0.000037 0.000234 0.000108 0.000032 0.000006 5 C 0.002361 -0.006288 -0.003142 -0.002655 -0.006352 -0.002062 6 C -0.004788 -0.001262 0.004474 0.011502 0.002437 -0.004511 7 H -0.005150 -0.002560 0.006694 0.001091 0.001471 -0.000892 8 H -0.002560 0.012931 -0.001995 0.000875 0.003145 0.001898 9 C 0.006694 -0.001995 0.032876 -0.010534 -0.005526 -0.015500 10 H 0.001091 0.000875 -0.010534 0.006973 0.001036 -0.009755 11 H 0.001471 0.003145 -0.005526 0.001036 0.020107 -0.011978 12 C -0.000892 0.001898 -0.015500 -0.009755 -0.011978 0.000534 13 H 0.001685 0.001657 -0.002420 -0.000106 0.003521 -0.008433 14 H -0.002182 -0.001445 -0.008673 0.002133 -0.007738 0.030328 15 C -0.000937 -0.003761 0.001646 0.001003 -0.001035 0.000624 16 H -0.000288 -0.000006 0.000321 0.000893 0.000193 0.000152 17 H -0.000214 0.000216 0.000363 0.000268 0.000254 -0.000121 18 H 0.000148 0.000174 -0.000206 -0.000426 -0.000184 0.000080 19 O -0.000295 0.001819 0.001230 0.000108 0.000460 0.000371 20 H 0.000759 -0.000637 -0.000844 -0.000126 -0.000159 -0.000229 21 O 0.000551 -0.005102 0.012257 -0.001732 0.001035 0.001118 22 O 0.001019 0.001531 -0.002109 -0.000167 -0.000329 -0.002862 13 14 15 16 17 18 1 H 0.000101 -0.000074 0.000733 0.000060 -0.000071 -0.000074 2 C 0.000204 -0.000175 0.000463 0.000059 -0.000139 0.000337 3 H -0.000074 0.000080 -0.000256 -0.000096 -0.000022 0.000293 4 H 0.000041 -0.000023 -0.000186 -0.000053 -0.000036 0.000118 5 C -0.000199 0.000810 0.003589 -0.000062 0.000551 -0.001042 6 C 0.005421 -0.007658 -0.003180 -0.000431 -0.000117 -0.000074 7 H 0.001685 -0.002182 -0.000937 -0.000288 -0.000214 0.000148 8 H 0.001657 -0.001445 -0.003761 -0.000006 0.000216 0.000174 9 C -0.002420 -0.008673 0.001646 0.000321 0.000363 -0.000206 10 H -0.000106 0.002133 0.001003 0.000893 0.000268 -0.000426 11 H 0.003521 -0.007738 -0.001035 0.000193 0.000254 -0.000184 12 C -0.008433 0.030328 0.000624 0.000152 -0.000121 0.000080 13 H 0.015131 -0.003719 0.000544 0.000165 -0.000016 -0.000021 14 H -0.003719 0.018293 -0.000439 -0.000198 -0.000020 0.000032 15 C 0.000544 -0.000439 0.003454 -0.001407 -0.000752 0.000160 16 H 0.000165 -0.000198 -0.001407 0.000202 -0.000332 0.000623 17 H -0.000016 -0.000020 -0.000752 -0.000332 -0.000562 0.000546 18 H -0.000021 0.000032 0.000160 0.000623 0.000546 -0.000561 19 O -0.000080 0.000020 -0.001776 0.000159 0.000199 0.000145 20 H 0.000020 0.000017 0.000629 0.000028 -0.000034 -0.000075 21 O -0.009983 -0.018867 0.000554 -0.000057 0.000096 -0.000013 22 O 0.004557 0.009003 0.000048 0.000041 -0.000009 0.000000 19 20 21 22 1 H -0.000935 0.000390 0.000040 0.000014 2 C -0.000668 0.000232 0.000081 0.000038 3 H 0.000301 -0.000027 0.000063 -0.000012 4 H 0.000076 -0.000022 0.000009 0.000002 5 C -0.003371 0.001421 0.002099 -0.000611 6 C 0.001414 -0.000900 0.008154 -0.001748 7 H -0.000295 0.000759 0.000551 0.001019 8 H 0.001819 -0.000637 -0.005102 0.001531 9 C 0.001230 -0.000844 0.012257 -0.002109 10 H 0.000108 -0.000126 -0.001732 -0.000167 11 H 0.000460 -0.000159 0.001035 -0.000329 12 C 0.000371 -0.000229 0.001118 -0.002862 13 H -0.000080 0.000020 -0.009983 0.004557 14 H 0.000020 0.000017 -0.018867 0.009003 15 C -0.001776 0.000629 0.000554 0.000048 16 H 0.000159 0.000028 -0.000057 0.000041 17 H 0.000199 -0.000034 0.000096 -0.000009 18 H 0.000145 -0.000075 -0.000013 0.000000 19 O 0.002149 -0.001063 -0.000295 0.000059 20 H -0.001063 0.000552 0.000107 -0.000044 21 O -0.000295 0.000107 0.437329 -0.147942 22 O 0.000059 -0.000044 -0.147942 0.856844 Mulliken charges and spin densities: 1 2 1 H 0.289963 -0.000019 2 C -1.422592 0.000009 3 H 0.341917 -0.000015 4 H 0.197961 0.000015 5 C 1.985040 0.000623 6 C -0.575584 -0.000384 7 H 0.279828 0.000119 8 H 0.301498 0.000786 9 C -0.367258 0.008745 10 H 0.224899 -0.000760 11 H 0.231560 -0.001379 12 C -0.316654 -0.021812 13 H 0.242169 0.007996 14 H 0.263845 0.009505 15 C -1.228354 -0.000281 16 H 0.372782 -0.000033 17 H 0.228487 0.000050 18 H 0.213377 -0.000018 19 O -0.904887 0.000026 20 H 0.154837 -0.000003 21 O -0.132957 0.279503 22 O -0.379877 0.717326 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.592750 -0.000009 5 C 1.985040 0.000623 6 C 0.005743 0.000521 9 C 0.089200 0.006607 12 C 0.189359 -0.004312 15 C -0.413709 -0.000281 19 O -0.750050 0.000023 21 O -0.132957 0.279503 22 O -0.379877 0.717326 Electronic spatial extent (au): = 1852.1735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5547 Y= 3.2136 Z= -0.4249 Tot= 3.5951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7852 YY= -57.9882 ZZ= -51.8775 XY= 1.7791 XZ= 0.8259 YZ= -0.0228 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5682 YY= 2.2288 ZZ= 8.3395 XY= 1.7791 XZ= 0.8259 YZ= -0.0228 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3561 YYY= -1.4454 ZZZ= -12.9468 XYY= 11.9407 XXY= 23.4679 XXZ= 1.9502 XZZ= -0.6748 YZZ= -4.1516 YYZ= 1.0282 XYZ= 2.1346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1987.0075 YYYY= -315.9253 ZZZZ= -227.6039 XXXY= 23.9404 XXXZ= 14.7380 YYYX= -3.3565 YYYZ= 2.4029 ZZZX= 29.1146 ZZZY= 11.6302 XXYY= -368.6582 XXZZ= -314.1807 YYZZ= -90.6842 XXYZ= 1.9930 YYXZ= -0.2634 ZZXY= 6.9726 N-N= 4.777307450995D+02 E-N=-2.035251357520D+03 KE= 4.590184292710D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00137 -0.00049 -0.00046 2 C(13) 0.00002 0.02303 0.00822 0.00768 3 H(1) 0.00000 -0.01934 -0.00690 -0.00645 4 H(1) 0.00000 0.01417 0.00506 0.00473 5 C(13) 0.00002 0.01882 0.00672 0.00628 6 C(13) -0.00009 -0.09827 -0.03507 -0.03278 7 H(1) 0.00002 0.11010 0.03929 0.03673 8 H(1) 0.00019 0.84036 0.29986 0.28031 9 C(13) -0.00097 -1.09304 -0.39002 -0.36460 10 H(1) -0.00011 -0.47125 -0.16815 -0.15719 11 H(1) -0.00040 -1.77205 -0.63231 -0.59109 12 C(13) -0.01031 -11.59308 -4.13670 -3.86704 13 H(1) 0.00435 19.42211 6.93029 6.47852 14 H(1) 0.00501 22.39870 7.99241 7.47140 15 C(13) 0.00000 0.00284 0.00101 0.00095 16 H(1) 0.00000 0.00085 0.00030 0.00028 17 H(1) 0.00000 -0.00383 -0.00137 -0.00128 18 H(1) 0.00000 -0.00580 -0.00207 -0.00193 19 O(17) 0.00000 0.00287 0.00102 0.00096 20 H(1) 0.00000 0.00060 0.00022 0.00020 21 O(17) 0.03905 -23.66988 -8.44600 -7.89542 22 O(17) 0.03813 -23.11476 -8.24792 -7.71025 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000919 -0.000395 -0.000524 2 Atom 0.001099 -0.000427 -0.000672 3 Atom 0.000936 -0.000283 -0.000653 4 Atom 0.000746 -0.000337 -0.000409 5 Atom 0.002306 -0.001166 -0.001141 6 Atom 0.005518 -0.002398 -0.003120 7 Atom 0.003476 -0.002267 -0.001209 8 Atom 0.007843 -0.003659 -0.004184 9 Atom 0.004314 -0.000886 -0.003428 10 Atom 0.004503 -0.002410 -0.002093 11 Atom 0.001836 0.000327 -0.002163 12 Atom 0.001817 0.008943 -0.010760 13 Atom -0.000889 0.003993 -0.003104 14 Atom -0.005580 0.014609 -0.009029 15 Atom 0.001552 -0.000880 -0.000671 16 Atom 0.001367 -0.000887 -0.000480 17 Atom 0.001620 -0.000904 -0.000716 18 Atom 0.000910 -0.000504 -0.000406 19 Atom 0.001326 -0.000688 -0.000638 20 Atom 0.001185 -0.000683 -0.000502 21 Atom -0.566858 -0.417709 0.984567 22 Atom -1.040614 -0.843759 1.884373 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000575 0.000351 -0.000143 2 Atom -0.000632 0.000072 -0.000047 3 Atom -0.000783 -0.000107 0.000051 4 Atom -0.000284 0.000013 -0.000005 5 Atom -0.000304 0.000001 0.000010 6 Atom -0.001944 0.001273 -0.000760 7 Atom -0.001170 0.002482 -0.000585 8 Atom 0.002349 0.001228 0.000347 9 Atom -0.005768 -0.000693 0.000553 10 Atom -0.003954 -0.004218 0.002136 11 Atom -0.003399 -0.000214 0.000306 12 Atom -0.012623 0.000354 -0.004035 13 Atom -0.009592 0.006262 -0.009913 14 Atom -0.007540 -0.001948 0.002931 15 Atom 0.000030 -0.000657 0.000007 16 Atom -0.000310 -0.000982 0.000147 17 Atom 0.000596 -0.000882 -0.000195 18 Atom 0.000040 -0.000359 -0.000008 19 Atom 0.000199 0.000274 0.000025 20 Atom 0.000132 0.000581 0.000046 21 Atom 0.276734 0.707296 0.779730 22 Atom 0.581159 1.307908 1.498531 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.330 -0.118 -0.110 0.1542 0.7820 0.6039 1 H(1) Bbb -0.0006 -0.320 -0.114 -0.107 -0.3744 -0.5194 0.7681 Bcc 0.0012 0.650 0.232 0.217 0.9144 -0.3446 0.2127 Baa -0.0007 -0.092 -0.033 -0.031 0.1406 0.4948 0.8575 2 C(13) Bbb -0.0006 -0.086 -0.031 -0.029 0.3113 0.8001 -0.5127 Bcc 0.0013 0.178 0.064 0.060 0.9399 -0.3390 0.0416 Baa -0.0007 -0.355 -0.127 -0.118 0.4402 0.8714 0.2165 3 H(1) Bbb -0.0007 -0.352 -0.126 -0.117 -0.0427 -0.2205 0.9744 Bcc 0.0013 0.707 0.252 0.236 0.8969 -0.4382 -0.0598 Baa -0.0004 -0.219 -0.078 -0.073 0.0920 0.4171 0.9042 4 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 0.2208 0.8769 -0.4270 Bcc 0.0008 0.435 0.155 0.145 0.9710 -0.2389 0.0115 Baa -0.0012 -0.160 -0.057 -0.053 0.0853 0.9798 -0.1808 5 C(13) Bbb -0.0011 -0.153 -0.055 -0.051 0.0155 0.1801 0.9835 Bcc 0.0023 0.313 0.112 0.104 0.9962 -0.0867 0.0001 Baa -0.0036 -0.483 -0.172 -0.161 -0.0064 0.5266 0.8501 6 C(13) Bbb -0.0026 -0.347 -0.124 -0.116 0.2756 0.8181 -0.5047 Bcc 0.0062 0.830 0.296 0.277 0.9612 -0.2310 0.1504 Baa -0.0025 -1.350 -0.482 -0.450 0.0498 0.9445 0.3246 7 H(1) Bbb -0.0023 -1.205 -0.430 -0.402 -0.4285 -0.2734 0.8612 Bcc 0.0048 2.555 0.912 0.852 0.9022 -0.1820 0.3911 Baa -0.0044 -2.325 -0.830 -0.775 -0.0130 -0.4095 0.9122 8 H(1) Bbb -0.0041 -2.175 -0.776 -0.725 -0.2167 0.8918 0.3972 Bcc 0.0084 4.499 1.605 1.501 0.9761 0.1925 0.1003 Baa -0.0046 -0.620 -0.221 -0.207 0.5365 0.8403 -0.0782 9 C(13) Bbb -0.0035 -0.468 -0.167 -0.156 0.1065 0.0246 0.9940 Bcc 0.0081 1.088 0.388 0.363 0.8372 -0.5416 -0.0763 Baa -0.0044 -2.344 -0.837 -0.782 0.0250 0.7551 -0.6551 10 H(1) Bbb -0.0040 -2.149 -0.767 -0.717 0.5605 0.5320 0.6347 Bcc 0.0084 4.493 1.603 1.499 0.8278 -0.3830 -0.4099 Baa -0.0024 -1.303 -0.465 -0.435 0.5657 0.7355 -0.3728 11 H(1) Bbb -0.0021 -1.142 -0.407 -0.381 0.2723 0.2601 0.9264 Bcc 0.0046 2.445 0.872 0.815 0.7783 -0.6256 -0.0532 Baa -0.0122 -1.635 -0.583 -0.545 0.2851 0.3414 0.8956 12 C(13) Bbb -0.0067 -0.901 -0.321 -0.300 0.7539 0.4972 -0.4295 Bcc 0.0189 2.536 0.905 0.846 -0.5919 0.7976 -0.1156 Baa -0.0101 -5.409 -1.930 -1.804 0.1307 0.6273 0.7677 13 H(1) Bbb -0.0078 -4.162 -1.485 -1.388 0.8443 0.3355 -0.4179 Bcc 0.0179 9.570 3.415 3.192 -0.5197 0.7028 -0.4858 Baa -0.0099 -5.293 -1.889 -1.766 0.4591 0.0350 0.8877 14 H(1) Bbb -0.0076 -4.070 -1.452 -1.358 0.8299 0.3397 -0.4426 Bcc 0.0175 9.363 3.341 3.123 -0.3171 0.9399 0.1269 Baa -0.0009 -0.119 -0.042 -0.040 -0.1080 0.9270 -0.3592 15 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.2407 0.3750 0.8953 Bcc 0.0017 0.232 0.083 0.077 0.9646 0.0102 -0.2636 Baa -0.0009 -0.499 -0.178 -0.166 -0.0425 0.9199 -0.3898 16 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 0.4113 0.3716 0.8323 Bcc 0.0018 0.979 0.349 0.326 0.9105 -0.1249 -0.3942 Baa -0.0010 -0.554 -0.198 -0.185 -0.2485 0.9638 -0.0970 17 H(1) Bbb -0.0010 -0.539 -0.192 -0.180 0.2791 0.1672 0.9456 Bcc 0.0020 1.093 0.390 0.365 0.9275 0.2079 -0.3105 Baa -0.0005 -0.270 -0.096 -0.090 -0.0860 0.9693 -0.2302 18 H(1) Bbb -0.0005 -0.265 -0.095 -0.088 0.2329 0.2442 0.9413 Bcc 0.0010 0.535 0.191 0.178 0.9687 0.0273 -0.2468 Baa -0.0007 0.051 0.018 0.017 -0.1042 0.9933 0.0505 19 O(17) Bbb -0.0007 0.049 0.017 0.016 -0.1291 -0.0638 0.9896 Bcc 0.0014 -0.100 -0.036 -0.033 0.9861 0.0965 0.1349 Baa -0.0007 -0.371 -0.132 -0.124 0.0484 0.9287 -0.3677 20 H(1) Bbb -0.0007 -0.363 -0.130 -0.121 -0.3006 0.3646 0.8813 Bcc 0.0014 0.734 0.262 0.245 0.9525 0.0679 0.2968 Baa -0.8463 61.238 21.851 20.427 0.8741 0.2217 -0.4321 21 O(17) Bbb -0.7517 54.391 19.408 18.143 -0.3556 0.8982 -0.2585 Bcc 1.5980 -115.630 -41.259 -38.570 0.3308 0.3796 0.8640 Baa -1.5418 111.566 39.810 37.214 0.9412 -0.2011 -0.2713 22 O(17) Bbb -1.5059 108.965 38.881 36.347 0.0700 0.9021 -0.4258 Bcc 3.0477 -220.531 -78.691 -73.561 0.3304 0.3817 0.8632 --------------------------------------------------------------------------------- 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 0.000098830 -0.001426477 0.002857729 2 6 0.000903570 -0.001198404 0.000285066 3 1 -0.000710483 -0.002672405 -0.001399988 4 1 0.003132514 -0.000224477 -0.000350723 5 6 -0.001667035 -0.003080366 -0.002435704 6 6 -0.000240217 0.000962940 0.000410701 7 1 -0.000459496 -0.000459843 0.003202916 8 1 -0.001150380 0.002753119 -0.000003365 9 6 -0.000217485 -0.000437107 -0.000467218 10 1 -0.000108628 0.000225576 -0.003179660 11 1 0.000837561 -0.003209194 0.000028563 12 6 0.002027716 -0.005848139 0.001238052 13 1 -0.000849996 -0.000395379 0.002871440 14 1 -0.002189164 -0.002049890 -0.001260783 15 6 0.000579399 0.000713687 -0.001661441 16 1 -0.000872771 -0.001572119 -0.002299247 17 1 -0.000960499 0.002859574 -0.000938603 18 1 0.002913373 0.000614207 -0.000897709 19 8 0.004709049 0.007638448 -0.003206210 20 1 -0.000434897 -0.001138523 0.008662572 21 8 0.014421065 0.004741386 -0.007525646 22 8 -0.019762026 0.003203387 0.006069257 ------------------------------------------------------------------- Cartesian Forces: Max 0.019762026 RMS 0.004037854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020868470 RMS 0.003142598 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00281 0.00284 0.00355 0.00486 Eigenvalues --- 0.00831 0.01118 0.03117 0.03480 0.03974 Eigenvalues --- 0.04683 0.04798 0.05297 0.05383 0.05425 Eigenvalues --- 0.05498 0.05593 0.05703 0.06026 0.06761 Eigenvalues --- 0.08485 0.08900 0.11374 0.12290 0.12614 Eigenvalues --- 0.13569 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16259 0.16658 Eigenvalues --- 0.21921 0.21988 0.21992 0.25000 0.27914 Eigenvalues --- 0.28814 0.28839 0.29323 0.30255 0.33558 Eigenvalues --- 0.33974 0.34018 0.34101 0.34211 0.34232 Eigenvalues --- 0.34301 0.34321 0.34355 0.34357 0.34365 Eigenvalues --- 0.34367 0.36339 0.39126 0.53937 0.61320 RFO step: Lambda=-2.73601058D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02921594 RMS(Int)= 0.00007123 Iteration 2 RMS(Cart)= 0.00010660 RMS(Int)= 0.00001159 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00311 0.00000 -0.00908 -0.00908 2.06466 R2 2.06940 -0.00301 0.00000 -0.00872 -0.00872 2.06067 R3 2.06734 -0.00312 0.00000 -0.00901 -0.00901 2.05833 R4 2.90341 -0.00661 0.00000 -0.02271 -0.02271 2.88070 R5 2.92326 -0.00780 0.00000 -0.02766 -0.02766 2.89560 R6 2.89334 -0.00649 0.00000 -0.02192 -0.02192 2.87142 R7 2.72758 -0.00950 0.00000 -0.02411 -0.02411 2.70348 R8 2.08082 -0.00325 0.00000 -0.00961 -0.00961 2.07121 R9 2.06976 -0.00296 0.00000 -0.00860 -0.00860 2.06117 R10 2.90393 -0.00693 0.00000 -0.02383 -0.02383 2.88011 R11 2.07159 -0.00316 0.00000 -0.00919 -0.00919 2.06241 R12 2.07300 -0.00329 0.00000 -0.00959 -0.00959 2.06341 R13 2.87458 -0.00647 0.00000 -0.02120 -0.02120 2.85338 R14 2.06824 -0.00297 0.00000 -0.00858 -0.00858 2.05967 R15 2.06715 -0.00322 0.00000 -0.00928 -0.00928 2.05787 R16 2.76855 -0.00949 0.00000 -0.02592 -0.02592 2.74263 R17 2.06732 -0.00286 0.00000 -0.00826 -0.00826 2.05905 R18 2.06792 -0.00310 0.00000 -0.00896 -0.00896 2.05895 R19 2.06718 -0.00307 0.00000 -0.00887 -0.00887 2.05831 R20 1.82789 -0.00869 0.00000 -0.01603 -0.01603 1.81186 R21 2.49911 -0.02087 0.00000 -0.03388 -0.03388 2.46523 A1 1.88196 0.00076 0.00000 0.00402 0.00400 1.88596 A2 1.88728 0.00067 0.00000 0.00506 0.00506 1.89234 A3 1.93634 -0.00074 0.00000 -0.00443 -0.00444 1.93190 A4 1.88661 0.00058 0.00000 0.00332 0.00332 1.88993 A5 1.95453 -0.00081 0.00000 -0.00549 -0.00550 1.94903 A6 1.91511 -0.00036 0.00000 -0.00186 -0.00186 1.91325 A7 1.95740 -0.00022 0.00000 -0.00565 -0.00569 1.95171 A8 1.93685 0.00005 0.00000 -0.00224 -0.00230 1.93455 A9 1.90379 0.00006 0.00000 0.00407 0.00407 1.90786 A10 1.95606 -0.00043 0.00000 -0.00602 -0.00606 1.95000 A11 1.88208 0.00015 0.00000 0.00327 0.00330 1.88537 A12 1.82114 0.00046 0.00000 0.00811 0.00812 1.82926 A13 1.88361 0.00084 0.00000 0.00271 0.00271 1.88632 A14 1.87570 0.00086 0.00000 0.00173 0.00171 1.87741 A15 2.03205 -0.00310 0.00000 -0.01592 -0.01593 2.01612 A16 1.85939 -0.00027 0.00000 0.00590 0.00587 1.86526 A17 1.89253 0.00096 0.00000 0.00441 0.00439 1.89693 A18 1.91311 0.00090 0.00000 0.00293 0.00290 1.91600 A19 1.93367 0.00022 0.00000 -0.00101 -0.00101 1.93266 A20 1.93047 0.00019 0.00000 -0.00068 -0.00068 1.92979 A21 1.97874 -0.00153 0.00000 -0.00813 -0.00814 1.97060 A22 1.86042 -0.00005 0.00000 0.00423 0.00422 1.86463 A23 1.89398 0.00063 0.00000 0.00297 0.00295 1.89693 A24 1.86137 0.00064 0.00000 0.00357 0.00356 1.86493 A25 1.97021 -0.00033 0.00000 -0.00372 -0.00372 1.96649 A26 1.96121 -0.00015 0.00000 -0.00168 -0.00168 1.95953 A27 1.88453 -0.00085 0.00000 -0.00430 -0.00430 1.88023 A28 1.91009 0.00032 0.00000 0.00385 0.00384 1.91393 A29 1.86776 0.00052 0.00000 0.00245 0.00244 1.87019 A30 1.86441 0.00055 0.00000 0.00388 0.00388 1.86828 A31 1.94575 -0.00067 0.00000 -0.00487 -0.00488 1.94087 A32 1.92774 -0.00054 0.00000 -0.00314 -0.00314 1.92459 A33 1.91380 -0.00034 0.00000 -0.00153 -0.00153 1.91226 A34 1.89806 0.00052 0.00000 0.00212 0.00210 1.90016 A35 1.88956 0.00047 0.00000 0.00250 0.00250 1.89206 A36 1.88759 0.00062 0.00000 0.00536 0.00536 1.89295 A37 1.90135 -0.00185 0.00000 -0.01138 -0.01138 1.88997 A38 1.94901 -0.00367 0.00000 -0.01451 -0.01451 1.93451 D1 0.96142 0.00015 0.00000 -0.00103 -0.00103 0.96039 D2 -3.11917 -0.00055 0.00000 -0.01515 -0.01515 -3.13432 D3 -1.12227 0.00007 0.00000 -0.00426 -0.00426 -1.12653 D4 -1.14231 0.00025 0.00000 0.00066 0.00065 -1.14165 D5 1.06029 -0.00045 0.00000 -0.01346 -0.01346 1.04682 D6 3.05718 0.00017 0.00000 -0.00257 -0.00258 3.05461 D7 3.04577 0.00029 0.00000 0.00128 0.00128 3.04705 D8 -1.03482 -0.00041 0.00000 -0.01284 -0.01284 -1.04766 D9 0.96207 0.00020 0.00000 -0.00195 -0.00195 0.96012 D10 -1.04392 0.00010 0.00000 0.00044 0.00046 -1.04347 D11 -3.04307 -0.00043 0.00000 -0.00860 -0.00859 -3.05166 D12 1.08769 -0.00012 0.00000 -0.00267 -0.00266 1.08503 D13 3.04714 0.00054 0.00000 0.01267 0.01266 3.05979 D14 1.04799 0.00001 0.00000 0.00362 0.00361 1.05160 D15 -1.10443 0.00032 0.00000 0.00956 0.00954 -1.09489 D16 1.05246 0.00014 0.00000 0.00420 0.00419 1.05665 D17 -0.94670 -0.00039 0.00000 -0.00485 -0.00485 -0.95154 D18 -3.09912 -0.00008 0.00000 0.00108 0.00108 -3.09803 D19 -1.03632 0.00029 0.00000 0.00863 0.00863 -1.02769 D20 3.13452 0.00045 0.00000 0.01136 0.01135 -3.13731 D21 1.05597 0.00023 0.00000 0.00764 0.00764 1.06362 D22 1.16702 -0.00029 0.00000 -0.00528 -0.00527 1.16174 D23 -0.94532 -0.00013 0.00000 -0.00255 -0.00255 -0.94787 D24 -3.02387 -0.00035 0.00000 -0.00627 -0.00626 -3.03013 D25 -3.08438 -0.00006 0.00000 0.00036 0.00036 -3.08402 D26 1.08646 0.00009 0.00000 0.00309 0.00308 1.08955 D27 -0.99209 -0.00013 0.00000 -0.00062 -0.00063 -0.99272 D28 1.07607 -0.00018 0.00000 -0.00361 -0.00362 1.07245 D29 -1.05379 -0.00004 0.00000 -0.00116 -0.00116 -1.05494 D30 -3.13639 0.00015 0.00000 0.00007 0.00007 -3.13632 D31 1.03368 0.00004 0.00000 -0.00350 -0.00351 1.03017 D32 -1.02543 -0.00015 0.00000 -0.00768 -0.00768 -1.03311 D33 -3.11518 -0.00007 0.00000 -0.00626 -0.00625 -3.12143 D34 -3.12258 -0.00026 0.00000 -0.00760 -0.00762 -3.13020 D35 1.10149 -0.00045 0.00000 -0.01178 -0.01179 1.08970 D36 -0.98826 -0.00038 0.00000 -0.01036 -0.01036 -0.99862 D37 -1.09925 0.00045 0.00000 0.00349 0.00349 -1.09576 D38 3.12483 0.00025 0.00000 -0.00069 -0.00068 3.12414 D39 1.03508 0.00033 0.00000 0.00074 0.00074 1.03582 D40 0.89569 -0.00005 0.00000 -0.00200 -0.00200 0.89369 D41 3.06615 0.00000 0.00000 -0.00110 -0.00110 3.06505 D42 -1.16538 0.00005 0.00000 -0.00003 -0.00004 -1.16541 D43 3.05192 -0.00035 0.00000 -0.00671 -0.00671 3.04521 D44 -1.06081 -0.00030 0.00000 -0.00580 -0.00581 -1.06662 D45 0.99085 -0.00025 0.00000 -0.00473 -0.00474 0.98611 D46 -1.23306 0.00022 0.00000 0.00142 0.00143 -1.23163 D47 0.93740 0.00026 0.00000 0.00233 0.00233 0.93973 D48 2.98906 0.00032 0.00000 0.00340 0.00340 2.99246 D49 3.09084 -0.00013 0.00000 -0.00571 -0.00571 3.08512 D50 0.96517 0.00044 0.00000 -0.00027 -0.00026 0.96491 D51 -1.07928 -0.00046 0.00000 -0.00788 -0.00789 -1.08717 Item Value Threshold Converged? Maximum Force 0.020868 0.000450 NO RMS Force 0.003143 0.000300 NO Maximum Displacement 0.116524 0.001800 NO RMS Displacement 0.029202 0.001200 NO Predicted change in Energy=-1.380952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.270880 1.520341 -1.340942 2 6 0 -2.411196 1.208503 -0.303263 3 1 0 -1.998424 1.984834 0.341745 4 1 0 -3.480142 1.134330 -0.107661 5 6 0 -1.750017 -0.141986 -0.052630 6 6 0 -0.267574 -0.131138 -0.440112 7 1 0 -0.196506 0.112472 -1.506369 8 1 0 0.111126 -1.147117 -0.321592 9 6 0 0.608353 0.840292 0.342141 10 1 0 0.571171 0.619796 1.410367 11 1 0 0.250819 1.864510 0.218009 12 6 0 2.050294 0.822704 -0.105546 13 1 0 2.156880 0.940785 -1.183804 14 1 0 2.650589 1.573362 0.406342 15 6 0 -1.951864 -0.583838 1.387118 16 1 0 -1.537765 0.143849 2.084419 17 1 0 -1.472277 -1.547288 1.557069 18 1 0 -3.016777 -0.688007 1.590797 19 8 0 -2.405377 -1.142565 -0.837496 20 1 0 -2.303773 -0.913348 -1.762927 21 8 0 2.604577 -0.473341 0.240012 22 8 0 3.834264 -0.579734 -0.182339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092571 0.000000 3 H 1.766754 1.090461 0.000000 4 H 1.769831 1.089223 1.766582 0.000000 5 C 2.166652 1.524400 2.177292 2.150661 0.000000 6 C 2.748111 2.531498 2.843322 3.468794 1.532286 7 H 2.512467 2.748382 3.188757 3.712525 2.142779 8 H 3.718651 3.451289 3.833971 4.260044 2.132248 9 C 3.403706 3.109630 2.846974 4.123660 2.585077 10 H 4.056839 3.489645 3.099694 4.356867 2.847558 11 H 2.984585 2.790770 2.255856 3.815665 2.846510 12 C 4.548125 4.482502 4.235886 5.539209 3.921198 13 H 4.468292 4.659866 4.547955 5.742087 4.209013 14 H 5.222707 5.124288 4.667634 6.167885 4.745356 15 C 3.460007 2.506164 2.773634 2.742644 1.519489 16 H 3.763680 2.756337 2.576499 3.091779 2.166502 17 H 4.294949 3.454966 3.772231 3.740845 2.154795 18 H 3.745432 2.747897 3.121098 2.533846 2.145616 19 O 2.713414 2.411008 3.367023 2.621456 1.430619 20 H 2.470222 2.577675 3.594765 2.883875 1.956211 21 O 5.499479 5.318057 5.219253 6.303118 4.376977 22 O 6.559379 6.497553 6.393116 7.512931 5.602914 6 7 8 9 10 6 C 0.000000 7 H 1.096038 0.000000 8 H 1.090722 1.756388 0.000000 9 C 1.524088 2.143480 2.153502 0.000000 10 H 2.166026 3.058440 2.516606 1.091379 0.000000 11 H 2.164363 2.498643 3.062774 1.091908 1.753185 12 C 2.528687 2.741321 2.772588 1.509943 2.127668 13 H 2.753193 2.515666 3.047598 2.176360 3.057324 14 H 3.483888 3.728084 3.792066 2.170770 2.498266 15 C 2.525973 3.455198 2.737316 3.110439 2.795528 16 H 2.839412 3.833239 3.189722 2.850682 2.264616 17 H 2.728649 3.710397 2.489311 3.391992 2.982190 18 H 3.463064 4.264637 3.694833 4.127518 3.823124 19 O 2.398146 2.627094 2.568845 3.795502 4.125366 20 H 2.551039 2.357690 2.822027 3.998380 4.548146 21 O 2.971350 3.352475 2.643231 2.391856 2.588324 22 O 4.134339 4.298757 3.768696 3.563433 3.824051 11 12 13 14 15 11 H 0.000000 12 C 2.104319 0.000000 13 H 2.539964 1.089928 0.000000 14 H 2.424692 1.088977 1.781141 0.000000 15 C 3.494715 4.497073 5.080934 5.176678 0.000000 16 H 3.105350 4.258046 4.996678 4.733050 1.089603 17 H 4.050002 4.559568 5.183983 5.297231 1.089552 18 H 4.367731 5.552930 6.092462 6.215767 1.089209 19 O 4.148731 4.924534 5.027372 5.872494 2.338110 20 H 4.262223 4.971789 4.865246 5.952743 3.186722 21 O 3.317561 1.451335 2.056073 2.053966 4.699916 22 O 4.356109 2.270524 2.475586 2.526550 5.995205 16 17 18 19 20 16 H 0.000000 17 H 1.772662 0.000000 18 H 1.767236 1.767761 0.000000 19 O 3.308353 2.601618 2.545003 0.000000 20 H 4.062820 3.480753 3.436075 0.958794 0.000000 21 O 4.576217 4.416870 5.785354 5.168029 5.319518 22 O 5.875412 5.667547 7.077605 6.299137 6.347051 21 22 21 O 0.000000 22 O 1.304542 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 -2.265211 1.515260 -1.342059 2 6 0 -2.402665 1.208013 -0.302628 3 1 0 -1.987128 1.986673 0.337780 4 1 0 -3.471082 1.135781 -0.103441 5 6 0 -1.742097 -0.142072 -0.048234 6 6 0 -0.260838 -0.134413 -0.440293 7 1 0 -0.192789 0.104555 -1.507796 8 1 0 0.117188 -1.150265 -0.318579 9 6 0 0.618470 0.839454 0.335106 10 1 0 0.584337 0.623573 1.404376 11 1 0 0.261602 1.863500 0.207680 12 6 0 2.059014 0.818461 -0.116911 13 1 0 2.162417 0.931813 -1.195986 14 1 0 2.661639 1.570684 0.389916 15 6 0 -1.939982 -0.577545 1.394005 16 1 0 -1.523008 0.152694 2.086911 17 1 0 -1.460859 -1.540753 1.566616 18 1 0 -3.004372 -0.679742 1.601385 19 8 0 -2.400878 -1.145326 -0.826796 20 1 0 -2.301877 -0.920179 -1.753507 21 8 0 2.613033 -0.476664 0.232501 22 8 0 3.841311 -0.586133 -0.193151 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3823429 0.6673217 0.6440046 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 482.6491602002 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 = 482.6345671191 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002433 -0.000860 0.000321 Ang= 0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044691387 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000079907 0.000201531 -0.000027880 2 6 -0.000434051 0.000829207 0.000053322 3 1 -0.000466259 -0.000008465 -0.000161477 4 1 -0.000031479 0.000205402 -0.000062088 5 6 -0.001096848 -0.002259474 -0.000934454 6 6 0.000227077 0.000226379 0.000287663 7 1 0.000198330 -0.000078896 -0.000054767 8 1 0.000126146 -0.000036663 -0.000230617 9 6 0.000294416 0.001240550 -0.000528014 10 1 0.000115114 0.000097851 -0.000154885 11 1 -0.000079600 -0.000201786 0.000150418 12 6 -0.000398830 -0.002628114 0.001796230 13 1 -0.000056798 0.000261448 -0.000062061 14 1 0.000224160 0.000189016 -0.000163174 15 6 -0.000067124 0.000063970 0.000750056 16 1 -0.000413169 -0.000293069 0.000144604 17 1 -0.000024299 -0.000046104 0.000242480 18 1 0.000032194 -0.000056028 0.000243189 19 8 0.000528119 0.001459625 -0.000046534 20 1 -0.000427526 -0.000648045 -0.000050339 21 8 0.004806838 0.002942024 -0.002919775 22 8 -0.002976504 -0.001460358 0.001728105 ------------------------------------------------------------------- Cartesian Forces: Max 0.004806838 RMS 0.001097241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004574939 RMS 0.000755119 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= -1.28D-03 DEPred=-1.38D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 5.0454D-01 2.9397D-01 Trust test= 9.25D-01 RLast= 9.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00280 0.00284 0.00355 0.00486 Eigenvalues --- 0.00831 0.01118 0.03208 0.03529 0.04094 Eigenvalues --- 0.04741 0.04827 0.05338 0.05437 0.05454 Eigenvalues --- 0.05547 0.05623 0.05723 0.06001 0.06691 Eigenvalues --- 0.08398 0.08739 0.11338 0.12228 0.12501 Eigenvalues --- 0.13541 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16184 0.16242 0.16587 Eigenvalues --- 0.21881 0.21963 0.22330 0.24757 0.28182 Eigenvalues --- 0.28822 0.29156 0.29950 0.32142 0.33621 Eigenvalues --- 0.33979 0.34048 0.34119 0.34203 0.34238 Eigenvalues --- 0.34309 0.34330 0.34340 0.34358 0.34365 Eigenvalues --- 0.35499 0.36565 0.38952 0.53309 0.57101 RFO step: Lambda=-2.13969594D-04 EMin= 2.30018995D-03 Quartic linear search produced a step of -0.07286. Iteration 1 RMS(Cart)= 0.01345990 RMS(Int)= 0.00009726 Iteration 2 RMS(Cart)= 0.00010765 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 0.00007 0.00066 -0.00119 -0.00053 2.06413 R2 2.06067 -0.00028 0.00064 -0.00209 -0.00145 2.05922 R3 2.05833 0.00001 0.00066 -0.00137 -0.00071 2.05762 R4 2.88070 0.00156 0.00165 0.00152 0.00317 2.88387 R5 2.89560 0.00244 0.00202 0.00385 0.00587 2.90147 R6 2.87142 0.00147 0.00160 0.00127 0.00287 2.87429 R7 2.70348 -0.00056 0.00176 -0.00501 -0.00325 2.70022 R8 2.07121 0.00005 0.00070 -0.00134 -0.00064 2.07057 R9 2.06117 0.00005 0.00063 -0.00117 -0.00055 2.06062 R10 2.88011 0.00131 0.00174 0.00054 0.00227 2.88238 R11 2.06241 -0.00018 0.00067 -0.00188 -0.00122 2.06119 R12 2.06341 -0.00018 0.00070 -0.00196 -0.00126 2.06214 R13 2.85338 0.00142 0.00154 0.00110 0.00265 2.85603 R14 2.05967 0.00008 0.00063 -0.00108 -0.00046 2.05921 R15 2.05787 0.00018 0.00068 -0.00095 -0.00027 2.05760 R16 2.74263 -0.00091 0.00189 -0.00628 -0.00439 2.73824 R17 2.05905 -0.00026 0.00060 -0.00196 -0.00136 2.05769 R18 2.05895 0.00007 0.00065 -0.00119 -0.00054 2.05842 R19 2.05831 0.00002 0.00065 -0.00131 -0.00066 2.05765 R20 1.81186 -0.00015 0.00117 -0.00270 -0.00153 1.81033 R21 2.46523 -0.00325 0.00247 -0.01005 -0.00758 2.45765 A1 1.88596 -0.00024 -0.00029 -0.00009 -0.00038 1.88558 A2 1.89234 -0.00021 -0.00037 -0.00067 -0.00104 1.89130 A3 1.93190 0.00019 0.00032 0.00063 0.00095 1.93285 A4 1.88993 -0.00035 -0.00024 -0.00192 -0.00216 1.88777 A5 1.94903 0.00042 0.00040 0.00168 0.00208 1.95110 A6 1.91325 0.00016 0.00014 0.00025 0.00038 1.91364 A7 1.95171 0.00027 0.00041 0.00177 0.00219 1.95390 A8 1.93455 -0.00027 0.00017 -0.00167 -0.00150 1.93305 A9 1.90786 -0.00017 -0.00030 -0.00241 -0.00271 1.90516 A10 1.95000 0.00019 0.00044 0.00184 0.00229 1.95229 A11 1.88537 -0.00008 -0.00024 0.00019 -0.00005 1.88532 A12 1.82926 0.00003 -0.00059 0.00008 -0.00052 1.82874 A13 1.88632 -0.00055 -0.00020 -0.00077 -0.00096 1.88535 A14 1.87741 -0.00065 -0.00012 -0.00120 -0.00132 1.87609 A15 2.01612 0.00227 0.00116 0.00842 0.00958 2.02569 A16 1.86526 0.00022 -0.00043 -0.00287 -0.00331 1.86195 A17 1.89693 -0.00076 -0.00032 -0.00268 -0.00301 1.89392 A18 1.91600 -0.00064 -0.00021 -0.00168 -0.00190 1.91411 A19 1.93266 -0.00006 0.00007 -0.00059 -0.00051 1.93215 A20 1.92979 -0.00023 0.00005 -0.00063 -0.00059 1.92921 A21 1.97060 0.00055 0.00059 0.00146 0.00206 1.97266 A22 1.86463 0.00004 -0.00031 -0.00049 -0.00080 1.86384 A23 1.89693 -0.00033 -0.00021 -0.00186 -0.00207 1.89486 A24 1.86493 0.00000 -0.00026 0.00207 0.00181 1.86674 A25 1.96649 -0.00052 0.00027 -0.00368 -0.00342 1.96307 A26 1.95953 -0.00010 0.00012 -0.00026 -0.00015 1.95939 A27 1.88023 0.00160 0.00031 0.00718 0.00749 1.88772 A28 1.91393 0.00001 -0.00028 -0.00272 -0.00300 1.91093 A29 1.87019 -0.00038 -0.00018 0.00036 0.00019 1.87038 A30 1.86828 -0.00059 -0.00028 -0.00045 -0.00074 1.86754 A31 1.94087 0.00047 0.00036 0.00204 0.00239 1.94326 A32 1.92459 0.00023 0.00023 0.00110 0.00133 1.92592 A33 1.91226 0.00019 0.00011 0.00048 0.00059 1.91285 A34 1.90016 -0.00028 -0.00015 -0.00058 -0.00074 1.89942 A35 1.89206 -0.00040 -0.00018 -0.00247 -0.00266 1.88941 A36 1.89295 -0.00023 -0.00039 -0.00069 -0.00108 1.89187 A37 1.88997 0.00138 0.00083 0.00622 0.00705 1.89702 A38 1.93451 0.00457 0.00106 0.01471 0.01577 1.95027 D1 0.96039 -0.00010 0.00007 -0.01860 -0.01853 0.94187 D2 -3.13432 0.00015 0.00110 -0.01612 -0.01502 3.13385 D3 -1.12653 -0.00006 0.00031 -0.01837 -0.01806 -1.14459 D4 -1.14165 -0.00020 -0.00005 -0.02005 -0.02009 -1.16175 D5 1.04682 0.00005 0.00098 -0.01756 -0.01658 1.03024 D6 3.05461 -0.00016 0.00019 -0.01982 -0.01963 3.03498 D7 3.04705 -0.00014 -0.00009 -0.01888 -0.01898 3.02807 D8 -1.04766 0.00011 0.00094 -0.01640 -0.01547 -1.06313 D9 0.96012 -0.00010 0.00014 -0.01865 -0.01851 0.94161 D10 -1.04347 -0.00013 -0.00003 -0.00158 -0.00161 -1.04508 D11 -3.05166 0.00022 0.00063 0.00276 0.00339 -3.04827 D12 1.08503 0.00000 0.00019 0.00009 0.00029 1.08532 D13 3.05979 -0.00014 -0.00092 -0.00215 -0.00307 3.05672 D14 1.05160 0.00021 -0.00026 0.00220 0.00193 1.05353 D15 -1.09489 0.00000 -0.00070 -0.00048 -0.00117 -1.09606 D16 1.05665 -0.00023 -0.00031 -0.00335 -0.00366 1.05299 D17 -0.95154 0.00012 0.00035 0.00099 0.00135 -0.95020 D18 -3.09803 -0.00009 -0.00008 -0.00168 -0.00176 -3.09979 D19 -1.02769 -0.00009 -0.00063 0.01191 0.01128 -1.01641 D20 -3.13731 -0.00020 -0.00083 0.01055 0.00972 -3.12758 D21 1.06362 -0.00017 -0.00056 0.01042 0.00987 1.07348 D22 1.16174 0.00021 0.00038 0.01435 0.01473 1.17648 D23 -0.94787 0.00010 0.00019 0.01299 0.01318 -0.93469 D24 -3.03013 0.00013 0.00046 0.01287 0.01332 -3.01681 D25 -3.08402 0.00022 -0.00003 0.01554 0.01551 -3.06851 D26 1.08955 0.00011 -0.00022 0.01418 0.01396 1.10350 D27 -0.99272 0.00014 0.00005 0.01406 0.01410 -0.97861 D28 1.07245 0.00018 0.00026 0.00001 0.00027 1.07272 D29 -1.05494 -0.00001 0.00008 -0.00082 -0.00074 -1.05568 D30 -3.13632 -0.00021 -0.00001 -0.00309 -0.00309 -3.13941 D31 1.03017 -0.00004 0.00026 -0.00825 -0.00799 1.02218 D32 -1.03311 0.00010 0.00056 -0.00687 -0.00631 -1.03942 D33 -3.12143 -0.00012 0.00046 -0.01006 -0.00960 -3.13104 D34 -3.13020 0.00022 0.00055 -0.00549 -0.00494 -3.13514 D35 1.08970 0.00036 0.00086 -0.00412 -0.00326 1.08644 D36 -0.99862 0.00015 0.00076 -0.00730 -0.00655 -1.00517 D37 -1.09576 -0.00030 -0.00025 -0.01141 -0.01166 -1.10742 D38 3.12414 -0.00017 0.00005 -0.01003 -0.00998 3.11416 D39 1.03582 -0.00038 -0.00005 -0.01322 -0.01327 1.02255 D40 0.89369 0.00023 0.00015 0.00166 0.00180 0.89549 D41 3.06505 -0.00025 0.00008 -0.00506 -0.00498 3.06006 D42 -1.16541 -0.00002 0.00000 -0.00125 -0.00124 -1.16665 D43 3.04521 0.00029 0.00049 0.00054 0.00103 3.04624 D44 -1.06662 -0.00018 0.00042 -0.00617 -0.00575 -1.07237 D45 0.98611 0.00004 0.00035 -0.00236 -0.00201 0.98410 D46 -1.23163 0.00018 -0.00010 0.00012 0.00001 -1.23161 D47 0.93973 -0.00030 -0.00017 -0.00660 -0.00677 0.93296 D48 2.99246 -0.00008 -0.00025 -0.00278 -0.00303 2.98943 D49 3.08512 -0.00015 0.00042 -0.00481 -0.00439 3.08074 D50 0.96491 -0.00020 0.00002 -0.00463 -0.00462 0.96029 D51 -1.08717 0.00028 0.00058 -0.00142 -0.00085 -1.08801 Item Value Threshold Converged? Maximum Force 0.004575 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.060440 0.001800 NO RMS Displacement 0.013444 0.001200 NO Predicted change in Energy=-1.149603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.269262 1.531306 -1.331832 2 6 0 -2.422783 1.207685 -0.299940 3 1 0 -2.030408 1.982248 0.358484 4 1 0 -3.493750 1.122288 -0.122941 5 6 0 -1.752541 -0.140523 -0.050882 6 6 0 -0.267008 -0.123289 -0.438590 7 1 0 -0.197702 0.119727 -1.504751 8 1 0 0.113536 -1.138675 -0.323602 9 6 0 0.617035 0.847329 0.337863 10 1 0 0.579540 0.632531 1.406582 11 1 0 0.264783 1.872178 0.209770 12 6 0 2.060687 0.818418 -0.108451 13 1 0 2.165565 0.931491 -1.187167 14 1 0 2.663639 1.571719 0.396075 15 6 0 -1.956889 -0.586265 1.388915 16 1 0 -1.560993 0.146324 2.090517 17 1 0 -1.464085 -1.541935 1.563105 18 1 0 -3.020854 -0.707272 1.586276 19 8 0 -2.403199 -1.140131 -0.837759 20 1 0 -2.306205 -0.913412 -1.763461 21 8 0 2.615954 -0.473252 0.242129 22 8 0 3.840442 -0.601072 -0.177002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092292 0.000000 3 H 1.765664 1.089692 0.000000 4 H 1.768639 1.088848 1.764276 0.000000 5 C 2.168604 1.526079 2.179667 2.152136 0.000000 6 C 2.746741 2.537337 2.859754 3.473177 1.535390 7 H 2.512731 2.754307 3.209274 3.711935 2.144525 8 H 3.717937 3.455268 3.847323 4.262010 2.133759 9 C 3.403883 3.126843 2.880525 4.145660 2.596510 10 H 4.052454 3.500994 3.119627 4.378469 2.856644 11 H 2.985651 2.815025 2.302636 3.847024 2.861555 12 C 4.555582 4.504409 4.278970 5.562761 3.932377 13 H 4.477543 4.681494 4.593399 5.761668 4.218045 14 H 5.226931 5.146712 4.712114 6.195546 4.757539 15 C 3.461813 2.507498 2.768475 2.750782 1.521007 16 H 3.759294 2.753807 2.567276 3.096360 2.169000 17 H 4.298113 3.456941 3.767187 3.749716 2.156876 18 H 3.753861 2.753644 3.118008 2.548007 2.147117 19 O 2.720040 2.408707 3.364405 2.611284 1.428897 20 H 2.482804 2.579639 3.600495 2.871523 1.958782 21 O 5.510076 5.339312 5.256586 6.325148 4.390935 22 O 6.573367 6.520330 6.436394 7.534140 5.613330 6 7 8 9 10 6 C 0.000000 7 H 1.095700 0.000000 8 H 1.090433 1.753727 0.000000 9 C 1.525291 2.142061 2.152965 0.000000 10 H 2.166234 3.056621 2.519498 1.090736 0.000000 11 H 2.164500 2.494906 3.061469 1.091240 1.751615 12 C 2.532581 2.745568 2.769097 1.511344 2.126893 13 H 2.755057 2.518898 3.040091 2.175027 3.054895 14 H 3.486891 3.729436 3.790408 2.171800 2.499333 15 C 2.531762 3.459258 2.743088 3.128097 2.814116 16 H 2.853676 3.845155 3.206749 2.882189 2.299140 17 H 2.729895 3.711682 2.492221 3.397184 2.988178 18 H 3.467677 4.267149 3.695692 4.148441 3.845803 19 O 2.399294 2.626087 2.568718 3.801828 4.132327 20 H 2.556932 2.362222 2.824727 4.007631 4.557043 21 O 2.982838 3.364501 2.650459 2.397660 2.593394 22 O 4.143411 4.311505 3.768334 3.571177 3.829230 11 12 13 14 15 11 H 0.000000 12 C 2.106406 0.000000 13 H 2.539546 1.089685 0.000000 14 H 2.424767 1.088834 1.778939 0.000000 15 C 3.517123 4.511780 5.092584 5.195373 0.000000 16 H 3.138349 4.289957 5.024632 4.769737 1.088883 17 H 4.059146 4.559537 5.182296 5.300462 1.089267 18 H 4.398152 5.569730 6.105446 6.238897 1.088860 19 O 4.158057 4.928902 5.028648 5.877866 2.337528 20 H 4.273538 4.980767 4.871602 5.961445 3.188498 21 O 3.321158 1.449013 2.054030 2.051311 4.715801 22 O 4.364848 2.277538 2.484833 2.536593 6.005112 16 17 18 19 20 16 H 0.000000 17 H 1.771376 0.000000 18 H 1.764676 1.766559 0.000000 19 O 3.307427 2.609124 2.538663 0.000000 20 H 4.065898 3.488588 3.431319 0.957984 0.000000 21 O 4.609479 4.419703 5.799578 5.177140 5.333271 22 O 5.905569 5.661378 7.085042 6.301606 6.355760 21 22 21 O 0.000000 22 O 1.300531 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 -2.268956 1.530243 -1.324647 2 6 0 -2.418976 1.204554 -0.292890 3 1 0 -2.025672 1.978450 0.365765 4 1 0 -3.489297 1.117411 -0.112862 5 6 0 -1.746207 -0.143206 -0.048266 6 6 0 -0.261859 -0.123293 -0.440358 7 1 0 -0.196048 0.121741 -1.506279 8 1 0 0.120374 -1.138376 -0.328339 9 6 0 0.623202 0.847100 0.335218 10 1 0 0.589172 0.630323 1.403654 11 1 0 0.269210 1.871708 0.210028 12 6 0 2.065556 0.820919 -0.115437 13 1 0 2.167074 0.936080 -1.194254 14 1 0 2.669006 1.574110 0.388656 15 6 0 -1.945678 -0.591820 1.391323 16 1 0 -1.548668 0.140028 2.093069 17 1 0 -1.451089 -1.547145 1.562316 18 1 0 -3.008889 -0.714601 1.591627 19 8 0 -2.397876 -1.142258 -0.835013 20 1 0 -2.303939 -0.913739 -1.760587 21 8 0 2.623578 -0.470641 0.231151 22 8 0 3.846983 -0.596071 -0.191849 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3748614 0.6641691 0.6408154 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 482.0629318010 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 = 482.0483634602 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002837 0.000139 -0.000510 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044794060 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000023841 0.000123434 -0.000251287 2 6 0.000265796 0.000390268 0.000024353 3 1 0.000223692 0.000308055 0.000159647 4 1 -0.000247223 -0.000081069 0.000093115 5 6 -0.000519739 -0.000709931 -0.000426422 6 6 0.000045126 0.000128707 0.000166064 7 1 -0.000063541 0.000028884 -0.000323919 8 1 0.000056319 -0.000327455 0.000016596 9 6 -0.000097081 -0.000155159 0.000069651 10 1 -0.000137946 -0.000034342 0.000424252 11 1 -0.000058497 0.000293605 -0.000017814 12 6 0.000392751 -0.000845296 0.000078433 13 1 0.000087188 0.000266485 -0.000449795 14 1 0.000126762 0.000461712 0.000063624 15 6 0.000246565 0.000029862 0.000076560 16 1 0.000168993 0.000181572 0.000202052 17 1 0.000076403 -0.000256168 0.000139512 18 1 -0.000260634 -0.000033153 0.000006507 19 8 0.000226906 -0.000043715 0.000468437 20 1 -0.000015964 0.000003328 -0.000599949 21 8 0.000053034 0.000075841 -0.000003650 22 8 -0.000545068 0.000194534 0.000084034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845296 RMS 0.000269766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613351 RMS 0.000202208 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-1.15D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 5.0454D-01 2.3331D-01 Trust test= 8.93D-01 RLast= 7.78D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00280 0.00297 0.00360 0.00485 Eigenvalues --- 0.00829 0.01118 0.03152 0.03527 0.04098 Eigenvalues --- 0.04780 0.04826 0.05291 0.05366 0.05421 Eigenvalues --- 0.05525 0.05617 0.05714 0.06011 0.06794 Eigenvalues --- 0.08414 0.08851 0.11364 0.12266 0.12568 Eigenvalues --- 0.13592 0.15730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16079 0.16234 0.16680 Eigenvalues --- 0.21929 0.21977 0.22963 0.26010 0.28612 Eigenvalues --- 0.28923 0.29299 0.29848 0.31530 0.33593 Eigenvalues --- 0.33978 0.34043 0.34121 0.34204 0.34236 Eigenvalues --- 0.34325 0.34336 0.34341 0.34360 0.34386 Eigenvalues --- 0.35381 0.37320 0.38973 0.53402 0.54973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.98497359D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90409 0.09591 Iteration 1 RMS(Cart)= 0.00847319 RMS(Int)= 0.00002965 Iteration 2 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06413 0.00027 0.00005 0.00059 0.00064 2.06478 R2 2.05922 0.00040 0.00014 0.00073 0.00087 2.06008 R3 2.05762 0.00026 0.00007 0.00053 0.00060 2.05822 R4 2.88387 0.00055 -0.00030 0.00233 0.00202 2.88589 R5 2.90147 -0.00016 -0.00056 0.00062 0.00006 2.90153 R6 2.87429 0.00039 -0.00028 0.00175 0.00147 2.87576 R7 2.70022 0.00000 0.00031 -0.00068 -0.00037 2.69985 R8 2.07057 0.00032 0.00006 0.00070 0.00076 2.07134 R9 2.06062 0.00033 0.00005 0.00073 0.00078 2.06140 R10 2.88238 0.00018 -0.00022 0.00099 0.00078 2.88316 R11 2.06119 0.00043 0.00012 0.00086 0.00098 2.06217 R12 2.06214 0.00030 0.00012 0.00051 0.00063 2.06278 R13 2.85603 0.00017 -0.00025 0.00102 0.00076 2.85679 R14 2.05921 0.00048 0.00004 0.00115 0.00119 2.06040 R15 2.05760 0.00042 0.00003 0.00102 0.00105 2.05864 R16 2.73824 -0.00041 0.00042 -0.00193 -0.00151 2.73673 R17 2.05769 0.00031 0.00013 0.00053 0.00066 2.05835 R18 2.05842 0.00028 0.00005 0.00061 0.00066 2.05907 R19 2.05765 0.00026 0.00006 0.00053 0.00059 2.05824 R20 1.81033 0.00058 0.00015 0.00062 0.00077 1.81110 R21 2.45765 -0.00056 0.00073 -0.00240 -0.00167 2.45597 A1 1.88558 -0.00006 0.00004 -0.00046 -0.00042 1.88516 A2 1.89130 0.00000 0.00010 -0.00018 -0.00008 1.89122 A3 1.93285 0.00011 -0.00009 0.00077 0.00068 1.93353 A4 1.88777 0.00006 0.00021 -0.00006 0.00015 1.88792 A5 1.95110 0.00000 -0.00020 0.00042 0.00022 1.95132 A6 1.91364 -0.00011 -0.00004 -0.00053 -0.00056 1.91307 A7 1.95390 -0.00027 -0.00021 -0.00236 -0.00257 1.95133 A8 1.93305 0.00009 0.00014 -0.00062 -0.00048 1.93257 A9 1.90516 0.00020 0.00026 0.00239 0.00265 1.90781 A10 1.95229 -0.00006 -0.00022 -0.00145 -0.00167 1.95062 A11 1.88532 0.00007 0.00000 0.00099 0.00100 1.88632 A12 1.82874 0.00000 0.00005 0.00147 0.00153 1.83027 A13 1.88535 0.00012 0.00009 -0.00053 -0.00044 1.88492 A14 1.87609 0.00016 0.00013 0.00031 0.00044 1.87652 A15 2.02569 -0.00061 -0.00092 -0.00081 -0.00173 2.02396 A16 1.86195 -0.00009 0.00032 -0.00025 0.00006 1.86202 A17 1.89392 0.00021 0.00029 0.00006 0.00035 1.89427 A18 1.91411 0.00025 0.00018 0.00123 0.00142 1.91552 A19 1.93215 -0.00003 0.00005 0.00007 0.00012 1.93226 A20 1.92921 0.00004 0.00006 -0.00037 -0.00031 1.92890 A21 1.97266 -0.00005 -0.00020 0.00029 0.00010 1.97275 A22 1.86384 -0.00003 0.00008 -0.00062 -0.00055 1.86329 A23 1.89486 0.00012 0.00020 0.00094 0.00114 1.89599 A24 1.86674 -0.00004 -0.00017 -0.00036 -0.00053 1.86621 A25 1.96307 0.00009 0.00033 -0.00048 -0.00015 1.96292 A26 1.95939 -0.00001 0.00001 -0.00067 -0.00065 1.95874 A27 1.88772 -0.00040 -0.00072 0.00019 -0.00053 1.88719 A28 1.91093 -0.00013 0.00029 -0.00191 -0.00162 1.90931 A29 1.87038 0.00022 -0.00002 0.00166 0.00164 1.87202 A30 1.86754 0.00025 0.00007 0.00147 0.00155 1.86908 A31 1.94326 -0.00001 -0.00023 0.00042 0.00019 1.94345 A32 1.92592 0.00016 -0.00013 0.00118 0.00105 1.92697 A33 1.91285 -0.00008 -0.00006 -0.00036 -0.00042 1.91243 A34 1.89942 -0.00007 0.00007 -0.00046 -0.00039 1.89903 A35 1.88941 0.00004 0.00025 -0.00033 -0.00007 1.88933 A36 1.89187 -0.00004 0.00010 -0.00050 -0.00039 1.89148 A37 1.89702 0.00029 -0.00068 0.00301 0.00234 1.89936 A38 1.95027 -0.00041 -0.00151 0.00171 0.00020 1.95047 D1 0.94187 0.00012 0.00178 0.01063 0.01241 0.95427 D2 3.13385 -0.00008 0.00144 0.00647 0.00791 -3.14142 D3 -1.14459 0.00008 0.00173 0.00929 0.01102 -1.13357 D4 -1.16175 0.00013 0.00193 0.01039 0.01232 -1.14943 D5 1.03024 -0.00008 0.00159 0.00624 0.00783 1.03807 D6 3.03498 0.00008 0.00188 0.00906 0.01094 3.04592 D7 3.02807 0.00012 0.00182 0.01055 0.01237 3.04044 D8 -1.06313 -0.00008 0.00148 0.00639 0.00788 -1.05525 D9 0.94161 0.00008 0.00178 0.00921 0.01099 0.95260 D10 -1.04508 -0.00008 0.00015 -0.01227 -0.01211 -1.05719 D11 -3.04827 -0.00011 -0.00033 -0.01186 -0.01219 -3.06046 D12 1.08532 -0.00013 -0.00003 -0.01316 -0.01319 1.07214 D13 3.05672 0.00004 0.00029 -0.00851 -0.00822 3.04850 D14 1.05353 0.00002 -0.00019 -0.00811 -0.00830 1.04524 D15 -1.09606 -0.00001 0.00011 -0.00941 -0.00930 -1.10536 D16 1.05299 0.00004 0.00035 -0.01010 -0.00975 1.04324 D17 -0.95020 0.00001 -0.00013 -0.00969 -0.00982 -0.96002 D18 -3.09979 -0.00001 0.00017 -0.01099 -0.01082 -3.11061 D19 -1.01641 0.00019 -0.00108 0.00189 0.00081 -1.01560 D20 -3.12758 0.00018 -0.00093 0.00140 0.00047 -3.12711 D21 1.07348 0.00018 -0.00095 0.00151 0.00057 1.07405 D22 1.17648 -0.00013 -0.00141 -0.00277 -0.00418 1.17230 D23 -0.93469 -0.00014 -0.00126 -0.00326 -0.00452 -0.93922 D24 -3.01681 -0.00014 -0.00128 -0.00315 -0.00443 -3.02124 D25 -3.06851 -0.00008 -0.00149 -0.00145 -0.00294 -3.07145 D26 1.10350 -0.00009 -0.00134 -0.00194 -0.00328 1.10022 D27 -0.97861 -0.00009 -0.00135 -0.00183 -0.00318 -0.98180 D28 1.07272 -0.00012 -0.00003 -0.00054 -0.00057 1.07215 D29 -1.05568 0.00005 0.00007 0.00029 0.00036 -1.05532 D30 -3.13941 0.00008 0.00030 0.00071 0.00101 -3.13841 D31 1.02218 -0.00002 0.00077 -0.00122 -0.00045 1.02173 D32 -1.03942 0.00001 0.00061 -0.00026 0.00035 -1.03908 D33 -3.13104 0.00008 0.00092 0.00026 0.00118 -3.12985 D34 -3.13514 -0.00012 0.00047 -0.00243 -0.00195 -3.13710 D35 1.08644 -0.00009 0.00031 -0.00147 -0.00116 1.08528 D36 -1.00517 -0.00003 0.00063 -0.00095 -0.00032 -1.00549 D37 -1.10742 0.00002 0.00112 -0.00202 -0.00090 -1.10833 D38 3.11416 0.00005 0.00096 -0.00106 -0.00011 3.11405 D39 1.02255 0.00012 0.00127 -0.00054 0.00073 1.02328 D40 0.89549 0.00004 -0.00017 -0.00071 -0.00088 0.89461 D41 3.06006 -0.00007 0.00048 -0.00413 -0.00365 3.05641 D42 -1.16665 -0.00002 0.00012 -0.00259 -0.00247 -1.16912 D43 3.04624 0.00006 -0.00010 0.00026 0.00016 3.04640 D44 -1.07237 -0.00005 0.00055 -0.00316 -0.00261 -1.07498 D45 0.98410 -0.00001 0.00019 -0.00162 -0.00142 0.98267 D46 -1.23161 0.00005 0.00000 -0.00018 -0.00018 -1.23180 D47 0.93296 -0.00006 0.00065 -0.00360 -0.00295 0.93001 D48 2.98943 -0.00001 0.00029 -0.00206 -0.00177 2.98766 D49 3.08074 0.00001 0.00042 -0.00347 -0.00305 3.07768 D50 0.96029 0.00000 0.00044 -0.00396 -0.00352 0.95678 D51 -1.08801 -0.00009 0.00008 -0.00333 -0.00325 -1.09126 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.035080 0.001800 NO RMS Displacement 0.008477 0.001200 NO Predicted change in Energy=-1.274225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.270040 1.533901 -1.329069 2 6 0 -2.416055 1.210784 -0.295569 3 1 0 -2.011844 1.982906 0.359312 4 1 0 -3.486190 1.132783 -0.108469 5 6 0 -1.753162 -0.143327 -0.052381 6 6 0 -0.267176 -0.128393 -0.438571 7 1 0 -0.197148 0.108553 -1.506464 8 1 0 0.113794 -1.143333 -0.317305 9 6 0 0.613930 0.848777 0.333799 10 1 0 0.573949 0.641180 1.404376 11 1 0 0.259971 1.872434 0.198253 12 6 0 2.058757 0.820267 -0.110096 13 1 0 2.165031 0.926477 -1.190010 14 1 0 2.658270 1.580729 0.388949 15 6 0 -1.957490 -0.592247 1.387255 16 1 0 -1.556190 0.136252 2.090588 17 1 0 -1.470186 -1.551589 1.558891 18 1 0 -3.022165 -0.707568 1.585912 19 8 0 -2.406683 -1.137995 -0.842780 20 1 0 -2.309523 -0.910305 -1.768647 21 8 0 2.616085 -0.466430 0.252012 22 8 0 3.839564 -0.596441 -0.166645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092633 0.000000 3 H 1.766041 1.090150 0.000000 4 H 1.769119 1.089165 1.764999 0.000000 5 C 2.170296 1.527149 2.181118 2.152902 0.000000 6 C 2.750940 2.536045 2.852730 3.472979 1.535422 7 H 2.521897 2.757667 3.207405 3.717692 2.144524 8 H 3.724770 3.455789 3.840510 4.264293 2.134414 9 C 3.398795 3.115760 2.860348 4.133672 2.595483 10 H 4.044372 3.486314 3.094950 4.360631 2.855353 11 H 2.974605 2.800492 2.280195 3.830781 2.859863 12 C 4.553422 4.495647 4.259327 5.553747 3.932248 13 H 4.478634 4.676238 4.578508 5.757482 4.217928 14 H 5.219389 5.133634 4.687493 6.180814 4.756877 15 C 3.463612 2.508605 2.773271 2.747697 1.521786 16 H 3.762586 2.754584 2.571977 3.090926 2.170087 17 H 4.301201 3.458959 3.771610 3.748361 2.158582 18 H 3.753264 2.754527 3.124732 2.544236 2.147729 19 O 2.719223 2.411699 3.367632 2.619347 1.428700 20 H 2.483733 2.584633 3.603816 2.883564 1.960449 21 O 5.511384 5.332478 5.237222 6.318638 4.391739 22 O 6.573952 6.512714 6.416279 7.527301 5.612215 6 7 8 9 10 6 C 0.000000 7 H 1.096104 0.000000 8 H 1.090847 1.754424 0.000000 9 C 1.525702 2.142977 2.154664 0.000000 10 H 2.167070 3.057986 2.521987 1.091252 0.000000 11 H 2.164888 2.495255 3.063009 1.091574 1.751943 12 C 2.533341 2.746905 2.771559 1.511747 2.128463 13 H 2.755548 2.519729 3.041924 2.175763 3.056759 14 H 3.487710 3.730054 3.793899 2.172123 2.501648 15 C 2.531000 3.458834 2.738510 3.130259 2.815993 16 H 2.851006 3.845328 3.197520 2.881566 2.294195 17 H 2.731771 3.711213 2.489132 3.406780 3.001766 18 H 3.467555 4.267267 3.694099 4.148637 3.845012 19 O 2.400035 2.622290 2.574676 3.802066 4.135135 20 H 2.559623 2.359860 2.834283 4.007646 4.559561 21 O 2.984019 3.367064 2.654012 2.396890 2.593273 22 O 4.142261 4.311284 3.768707 3.569848 3.829367 11 12 13 14 15 11 H 0.000000 12 C 2.106601 0.000000 13 H 2.539954 1.090316 0.000000 14 H 2.423488 1.089387 1.778887 0.000000 15 C 3.522146 4.513036 5.093525 5.198430 0.000000 16 H 3.145425 4.287042 5.023372 4.769042 1.089233 17 H 4.070468 4.567784 5.187685 5.312658 1.089615 18 H 4.399367 5.570143 6.105969 6.239902 1.089173 19 O 4.154212 4.930697 5.028239 5.878977 2.339374 20 H 4.267861 4.982724 4.871368 5.961496 3.191364 21 O 3.320308 1.448214 2.055010 2.052168 4.714042 22 O 4.363712 2.276298 2.484072 2.538545 6.001704 16 17 18 19 20 16 H 0.000000 17 H 1.771696 0.000000 18 H 1.765167 1.766845 0.000000 19 O 3.309333 2.610768 2.542170 0.000000 20 H 4.068966 3.491166 3.435408 0.958391 0.000000 21 O 4.599072 4.425281 5.798905 5.184377 5.342443 22 O 5.894582 5.664205 7.082876 6.306032 6.362090 21 22 21 O 0.000000 22 O 1.299645 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 -2.269245 1.544311 -1.308869 2 6 0 -2.410662 1.212078 -0.277623 3 1 0 -2.003529 1.978397 0.382244 4 1 0 -3.479955 1.132402 -0.086456 5 6 0 -1.746715 -0.144111 -0.049355 6 6 0 -0.262463 -0.125733 -0.442009 7 1 0 -0.197185 0.120635 -1.508069 8 1 0 0.119028 -1.141695 -0.331407 9 6 0 0.622089 0.844600 0.335029 10 1 0 0.586871 0.627557 1.403899 11 1 0 0.267546 1.869406 0.210105 12 6 0 2.064925 0.820045 -0.115528 13 1 0 2.166392 0.935789 -1.194924 14 1 0 2.666665 1.576086 0.387538 15 6 0 -1.944638 -0.605730 1.387157 16 1 0 -1.540200 0.116539 2.095101 17 1 0 -1.456590 -1.566539 1.548145 18 1 0 -3.008421 -0.722827 1.589526 19 8 0 -2.403763 -1.131777 -0.845588 20 1 0 -2.310723 -0.895919 -1.769832 21 8 0 2.623839 -0.469786 0.232720 22 8 0 3.845440 -0.596066 -0.192511 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3722389 0.6645063 0.6410890 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 482.0652195146 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 = 482.0506477882 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003578 -0.000156 0.000396 Ang= -0.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.044804521 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000021735 -0.000022988 -0.000045931 2 6 -0.000069572 -0.000019487 0.000040801 3 1 -0.000030284 -0.000033794 0.000035385 4 1 -0.000095523 0.000009332 -0.000018612 5 6 -0.000071829 -0.000104207 -0.000228312 6 6 0.000094073 0.000046440 -0.000014471 7 1 -0.000003535 0.000019517 -0.000058589 8 1 0.000065072 -0.000041670 -0.000023275 9 6 -0.000008392 -0.000100223 0.000007751 10 1 -0.000011238 -0.000006819 0.000076189 11 1 0.000068242 0.000021935 -0.000024648 12 6 0.000091016 -0.000212540 0.000005697 13 1 0.000030578 0.000050004 -0.000072584 14 1 0.000023420 0.000111981 0.000020670 15 6 -0.000050486 -0.000036079 -0.000103976 16 1 0.000053216 0.000057344 -0.000008746 17 1 0.000012144 -0.000034309 -0.000017861 18 1 -0.000081472 -0.000014389 0.000023131 19 8 0.000082892 0.000128428 0.000462279 20 1 0.000060575 0.000106622 -0.000083119 21 8 -0.000522826 0.000040776 0.000209131 22 8 0.000342194 0.000034126 -0.000180907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522826 RMS 0.000121156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439216 RMS 0.000078236 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= -1.05D-05 DEPred=-1.27D-05 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 5.0454D-01 1.4209D-01 Trust test= 8.21D-01 RLast= 4.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00245 0.00271 0.00342 0.00358 0.00484 Eigenvalues --- 0.00812 0.01118 0.03187 0.03522 0.04253 Eigenvalues --- 0.04827 0.04836 0.05247 0.05298 0.05418 Eigenvalues --- 0.05525 0.05618 0.05713 0.06136 0.06846 Eigenvalues --- 0.08440 0.08859 0.11332 0.12241 0.12567 Eigenvalues --- 0.13588 0.15901 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16065 0.16196 0.16332 0.16955 Eigenvalues --- 0.21917 0.21938 0.23191 0.26146 0.27590 Eigenvalues --- 0.28809 0.29409 0.29777 0.30435 0.33520 Eigenvalues --- 0.33916 0.34027 0.34101 0.34145 0.34245 Eigenvalues --- 0.34271 0.34330 0.34337 0.34357 0.34361 Eigenvalues --- 0.34518 0.37032 0.39765 0.53644 0.57195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.32698391D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81063 0.17261 0.01676 Iteration 1 RMS(Cart)= 0.00463731 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06478 0.00004 -0.00011 0.00032 0.00021 2.06498 R2 2.06008 -0.00001 -0.00014 0.00026 0.00012 2.06020 R3 2.05822 0.00009 -0.00010 0.00042 0.00031 2.05854 R4 2.88589 0.00002 -0.00044 0.00083 0.00039 2.88628 R5 2.90153 0.00018 -0.00011 0.00065 0.00054 2.90207 R6 2.87576 -0.00008 -0.00033 0.00035 0.00003 2.87579 R7 2.69985 -0.00044 0.00012 -0.00107 -0.00094 2.69891 R8 2.07134 0.00006 -0.00013 0.00041 0.00028 2.07161 R9 2.06140 0.00006 -0.00014 0.00041 0.00027 2.06168 R10 2.88316 -0.00002 -0.00019 0.00029 0.00010 2.88326 R11 2.06217 0.00008 -0.00016 0.00051 0.00035 2.06251 R12 2.06278 0.00000 -0.00010 0.00021 0.00011 2.06289 R13 2.85679 -0.00003 -0.00019 0.00025 0.00007 2.85685 R14 2.06040 0.00008 -0.00022 0.00061 0.00039 2.06079 R15 2.05864 0.00010 -0.00019 0.00060 0.00041 2.05905 R16 2.73673 -0.00013 0.00036 -0.00086 -0.00050 2.73623 R17 2.05835 0.00005 -0.00010 0.00034 0.00024 2.05859 R18 2.05907 0.00003 -0.00012 0.00030 0.00019 2.05926 R19 2.05824 0.00009 -0.00010 0.00040 0.00030 2.05854 R20 1.81110 0.00011 -0.00012 0.00042 0.00030 1.81140 R21 2.45597 0.00038 0.00044 -0.00019 0.00025 2.45622 A1 1.88516 0.00005 0.00009 0.00012 0.00021 1.88537 A2 1.89122 0.00000 0.00003 -0.00013 -0.00010 1.89112 A3 1.93353 -0.00006 -0.00015 -0.00004 -0.00019 1.93334 A4 1.88792 -0.00001 0.00001 -0.00002 -0.00001 1.88791 A5 1.95132 -0.00002 -0.00008 0.00006 -0.00002 1.95131 A6 1.91307 0.00004 0.00010 0.00001 0.00011 1.91318 A7 1.95133 0.00011 0.00045 0.00018 0.00063 1.95197 A8 1.93257 -0.00003 0.00012 -0.00025 -0.00013 1.93244 A9 1.90781 -0.00004 -0.00046 0.00049 0.00003 1.90784 A10 1.95062 -0.00002 0.00028 -0.00043 -0.00015 1.95047 A11 1.88632 -0.00001 -0.00019 0.00023 0.00004 1.88636 A12 1.83027 -0.00002 -0.00028 -0.00021 -0.00049 1.82977 A13 1.88492 -0.00003 0.00010 0.00010 0.00019 1.88511 A14 1.87652 -0.00001 -0.00006 -0.00007 -0.00013 1.87639 A15 2.02396 0.00010 0.00017 0.00000 0.00017 2.02413 A16 1.86202 0.00001 0.00004 -0.00023 -0.00019 1.86183 A17 1.89427 0.00000 -0.00002 0.00042 0.00040 1.89467 A18 1.91552 -0.00008 -0.00024 -0.00023 -0.00047 1.91505 A19 1.93226 0.00002 -0.00001 0.00012 0.00010 1.93237 A20 1.92890 0.00006 0.00007 0.00025 0.00032 1.92922 A21 1.97275 -0.00007 -0.00005 -0.00023 -0.00029 1.97246 A22 1.86329 -0.00001 0.00012 -0.00005 0.00006 1.86335 A23 1.89599 0.00002 -0.00018 0.00033 0.00014 1.89614 A24 1.86621 -0.00002 0.00007 -0.00041 -0.00034 1.86587 A25 1.96292 0.00004 0.00009 -0.00001 0.00007 1.96299 A26 1.95874 0.00000 0.00013 -0.00031 -0.00018 1.95856 A27 1.88719 -0.00013 -0.00003 -0.00048 -0.00050 1.88669 A28 1.90931 -0.00003 0.00036 -0.00085 -0.00049 1.90882 A29 1.87202 0.00005 -0.00031 0.00080 0.00049 1.87251 A30 1.86908 0.00008 -0.00028 0.00096 0.00068 1.86977 A31 1.94345 -0.00008 -0.00008 -0.00032 -0.00040 1.94305 A32 1.92697 -0.00002 -0.00022 0.00027 0.00005 1.92702 A33 1.91243 0.00003 0.00007 0.00009 0.00016 1.91259 A34 1.89903 0.00004 0.00009 -0.00007 0.00002 1.89905 A35 1.88933 0.00003 0.00006 0.00012 0.00018 1.88952 A36 1.89148 0.00000 0.00009 -0.00010 0.00000 1.89148 A37 1.89936 -0.00018 -0.00056 0.00007 -0.00049 1.89887 A38 1.95047 -0.00022 -0.00030 -0.00036 -0.00066 1.94981 D1 0.95427 -0.00001 -0.00204 -0.00071 -0.00275 0.95152 D2 -3.14142 0.00002 -0.00125 -0.00132 -0.00257 3.13920 D3 -1.13357 -0.00004 -0.00178 -0.00144 -0.00322 -1.13679 D4 -1.14943 -0.00002 -0.00200 -0.00088 -0.00288 -1.15230 D5 1.03807 0.00001 -0.00120 -0.00149 -0.00269 1.03538 D6 3.04592 -0.00005 -0.00174 -0.00160 -0.00335 3.04257 D7 3.04044 -0.00002 -0.00202 -0.00090 -0.00293 3.03751 D8 -1.05525 0.00001 -0.00123 -0.00151 -0.00274 -1.05799 D9 0.95260 -0.00005 -0.00177 -0.00162 -0.00339 0.94921 D10 -1.05719 0.00001 0.00232 0.00339 0.00571 -1.05148 D11 -3.06046 0.00002 0.00225 0.00365 0.00590 -3.05456 D12 1.07214 0.00005 0.00249 0.00401 0.00650 1.07864 D13 3.04850 -0.00002 0.00161 0.00391 0.00551 3.05402 D14 1.04524 -0.00001 0.00154 0.00416 0.00570 1.05094 D15 -1.10536 0.00003 0.00178 0.00452 0.00630 -1.09905 D16 1.04324 0.00002 0.00191 0.00426 0.00617 1.04941 D17 -0.96002 0.00003 0.00184 0.00452 0.00636 -0.95366 D18 -3.11061 0.00007 0.00208 0.00488 0.00696 -3.10365 D19 -1.01560 -0.00007 -0.00034 -0.00184 -0.00218 -1.01778 D20 -3.12711 -0.00006 -0.00025 -0.00172 -0.00197 -3.12909 D21 1.07405 -0.00007 -0.00027 -0.00183 -0.00210 1.07195 D22 1.17230 0.00003 0.00054 -0.00210 -0.00156 1.17074 D23 -0.93922 0.00005 0.00064 -0.00198 -0.00135 -0.94057 D24 -3.02124 0.00004 0.00062 -0.00209 -0.00148 -3.02271 D25 -3.07145 0.00000 0.00030 -0.00217 -0.00187 -3.07332 D26 1.10022 0.00001 0.00039 -0.00205 -0.00167 1.09856 D27 -0.98180 0.00000 0.00037 -0.00216 -0.00179 -0.98359 D28 1.07215 0.00006 0.00010 0.00029 0.00039 1.07255 D29 -1.05532 -0.00005 -0.00005 -0.00037 -0.00042 -1.05575 D30 -3.13841 -0.00001 -0.00014 0.00013 -0.00001 -3.13842 D31 1.02173 -0.00002 0.00022 -0.00603 -0.00581 1.01592 D32 -1.03908 -0.00005 0.00004 -0.00619 -0.00615 -1.04523 D33 -3.12985 -0.00003 -0.00006 -0.00568 -0.00575 -3.13560 D34 -3.13710 0.00002 0.00045 -0.00558 -0.00512 3.14096 D35 1.08528 -0.00002 0.00027 -0.00574 -0.00547 1.07982 D36 -1.00549 0.00001 0.00017 -0.00523 -0.00506 -1.01056 D37 -1.10833 -0.00001 0.00037 -0.00574 -0.00538 -1.11370 D38 3.11405 -0.00005 0.00019 -0.00591 -0.00572 3.10833 D39 1.02328 -0.00002 0.00008 -0.00540 -0.00532 1.01796 D40 0.89461 0.00001 0.00014 -0.00022 -0.00008 0.89453 D41 3.05641 0.00000 0.00077 -0.00159 -0.00082 3.05559 D42 -1.16912 0.00001 0.00049 -0.00089 -0.00041 -1.16953 D43 3.04640 0.00000 -0.00005 0.00001 -0.00004 3.04636 D44 -1.07498 -0.00001 0.00059 -0.00137 -0.00078 -1.07575 D45 0.98267 0.00000 0.00030 -0.00067 -0.00036 0.98231 D46 -1.23180 0.00000 0.00003 -0.00010 -0.00007 -1.23187 D47 0.93001 -0.00002 0.00067 -0.00148 -0.00081 0.92920 D48 2.98766 0.00000 0.00039 -0.00078 -0.00039 2.98726 D49 3.07768 -0.00001 0.00065 -0.00317 -0.00252 3.07517 D50 0.95678 -0.00001 0.00074 -0.00335 -0.00260 0.95417 D51 -1.09126 -0.00004 0.00063 -0.00325 -0.00262 -1.09388 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.016207 0.001800 NO RMS Displacement 0.004638 0.001200 NO Predicted change in Energy=-2.406217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.274827 1.532931 -1.330252 2 6 0 -2.420510 1.209414 -0.296714 3 1 0 -2.019521 1.982947 0.358583 4 1 0 -3.490691 1.127686 -0.110498 5 6 0 -1.752913 -0.142536 -0.053080 6 6 0 -0.267308 -0.124394 -0.441728 7 1 0 -0.199076 0.117130 -1.508862 8 1 0 0.114806 -1.139648 -0.325483 9 6 0 0.614479 0.849650 0.333915 10 1 0 0.572036 0.640502 1.404282 11 1 0 0.263479 1.874503 0.199225 12 6 0 2.060017 0.818417 -0.107594 13 1 0 2.168466 0.925993 -1.187364 14 1 0 2.660263 1.577431 0.393246 15 6 0 -1.953629 -0.590347 1.387425 16 1 0 -1.551367 0.139544 2.088958 17 1 0 -1.464759 -1.549018 1.558993 18 1 0 -3.017864 -0.706721 1.588691 19 8 0 -2.404895 -1.139950 -0.840385 20 1 0 -2.309883 -0.913031 -1.766830 21 8 0 2.613108 -0.469908 0.254154 22 8 0 3.836089 -0.603176 -0.165346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092742 0.000000 3 H 1.766312 1.090211 0.000000 4 H 1.769279 1.089331 1.765177 0.000000 5 C 2.170426 1.527355 2.181336 2.153284 0.000000 6 C 2.750697 2.536997 2.855107 3.473847 1.535708 7 H 2.518956 2.756294 3.206656 3.716366 2.145026 8 H 3.723249 3.456407 3.843682 4.264578 2.134669 9 C 3.403589 3.120623 2.867564 4.138506 2.595910 10 H 4.047065 3.488894 3.100292 4.363216 2.853497 11 H 2.983114 2.809288 2.291123 3.840242 2.863205 12 C 4.560296 4.501530 4.268030 5.559318 3.932536 13 H 4.486830 4.683192 4.587629 5.764233 4.219665 14 H 5.227575 5.140597 4.697448 6.187913 4.757480 15 C 3.463704 2.508674 2.772129 2.749176 1.521800 16 H 3.762435 2.755261 2.571284 3.094351 2.169912 17 H 4.301436 3.459199 3.771409 3.749179 2.158704 18 H 3.753448 2.753754 3.121566 2.544770 2.147980 19 O 2.720511 2.411500 3.367272 2.617987 1.428203 20 H 2.484866 2.584231 3.603939 2.881365 1.959800 21 O 5.514855 5.334876 5.242963 6.319940 4.389044 22 O 6.577481 6.515196 6.422670 7.528651 5.609076 6 7 8 9 10 6 C 0.000000 7 H 1.096251 0.000000 8 H 1.090992 1.754536 0.000000 9 C 1.525757 2.143429 2.154480 0.000000 10 H 2.167330 3.058585 2.523902 1.091435 0.000000 11 H 2.165213 2.493969 3.063091 1.091634 1.752178 12 C 2.533176 2.749338 2.768634 1.511782 2.128734 13 H 2.755409 2.522475 3.037635 2.176004 3.057241 14 H 3.487702 3.731798 3.791891 2.172192 2.502144 15 C 2.531124 3.459401 2.741205 3.127084 2.809672 16 H 2.850060 3.843631 3.200310 2.876685 2.286608 17 H 2.732458 3.713454 2.492762 3.402596 2.994406 18 H 3.468035 4.268388 3.696635 4.146164 3.838802 19 O 2.399908 2.625404 2.571774 3.801856 4.131665 20 H 2.559288 2.362897 2.829833 4.008999 4.557946 21 O 2.983359 3.370641 2.650669 2.396271 2.592640 22 O 4.140469 4.313517 3.763162 3.569136 3.829427 11 12 13 14 15 11 H 0.000000 12 C 2.106419 0.000000 13 H 2.539936 1.090522 0.000000 14 H 2.422905 1.089605 1.778922 0.000000 15 C 3.521772 4.508775 5.091217 5.193809 0.000000 16 H 3.142426 4.281098 5.018958 4.762435 1.089360 17 H 4.068941 4.561393 5.183482 5.305607 1.089715 18 H 4.400063 5.566714 6.104937 6.235990 1.089334 19 O 4.157876 4.930276 5.030323 5.878931 2.338555 20 H 4.272927 4.984677 4.875797 5.964116 3.190668 21 O 3.319644 1.447948 2.055291 2.052600 4.706793 22 O 4.362951 2.275674 2.482709 2.539614 5.994338 16 17 18 19 20 16 H 0.000000 17 H 1.771894 0.000000 18 H 1.765516 1.767055 0.000000 19 O 3.308574 2.609254 2.542406 0.000000 20 H 4.068213 3.489959 3.435597 0.958551 0.000000 21 O 4.591382 4.415437 5.791798 5.179511 5.340092 22 O 5.887121 5.653933 7.075595 6.300293 6.358752 21 22 21 O 0.000000 22 O 1.299778 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 -2.275924 1.540681 -1.310722 2 6 0 -2.416151 1.208854 -0.279066 3 1 0 -2.012694 1.977603 0.380334 4 1 0 -3.485312 1.124537 -0.088202 5 6 0 -1.745993 -0.144280 -0.049441 6 6 0 -0.262353 -0.121514 -0.445288 7 1 0 -0.199661 0.128508 -1.510804 8 1 0 0.121355 -1.137254 -0.338970 9 6 0 0.622291 0.847293 0.333655 10 1 0 0.585370 0.629648 1.402532 11 1 0 0.269595 1.872810 0.208814 12 6 0 2.065651 0.821062 -0.115243 13 1 0 2.168632 0.937281 -1.194652 14 1 0 2.667610 1.576721 0.388604 15 6 0 -1.939107 -0.603671 1.388454 16 1 0 -1.534103 0.121074 2.093736 17 1 0 -1.448427 -1.563157 1.550012 18 1 0 -3.002212 -0.722745 1.594064 19 8 0 -2.400869 -1.136122 -0.841369 20 1 0 -2.310684 -0.901789 -1.766450 21 8 0 2.621827 -0.469503 0.233561 22 8 0 3.842845 -0.598172 -0.193034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3699794 0.6650415 0.6414885 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 482.0944096696 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 = 482.0798377547 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000718 -0.000181 -0.000255 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.044806234 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000002670 -0.000025708 0.000024565 2 6 0.000013670 -0.000033680 0.000002485 3 1 0.000025110 -0.000041776 -0.000007146 4 1 0.000023513 -0.000007961 -0.000005617 5 6 0.000006880 -0.000053037 0.000008860 6 6 0.000030475 0.000027266 -0.000003688 7 1 0.000001240 0.000007020 0.000035826 8 1 -0.000020491 0.000026970 0.000016991 9 6 -0.000056611 0.000020723 -0.000008473 10 1 0.000033448 0.000005228 -0.000076757 11 1 -0.000029739 -0.000003321 0.000007286 12 6 -0.000019529 -0.000026794 -0.000030560 13 1 0.000011050 -0.000016800 0.000057614 14 1 -0.000017632 -0.000030323 -0.000001122 15 6 -0.000037192 0.000028397 0.000020660 16 1 -0.000042093 -0.000031133 -0.000016923 17 1 -0.000003677 0.000026242 -0.000033910 18 1 0.000025213 -0.000000884 -0.000005370 19 8 0.000011975 0.000074597 -0.000003794 20 1 0.000005917 0.000012928 0.000035468 21 8 -0.000272889 0.000103243 0.000101058 22 8 0.000308693 -0.000061196 -0.000117453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308693 RMS 0.000062190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334414 RMS 0.000043653 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-06 DEPred=-2.41D-06 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2297D-02 Trust test= 7.12D-01 RLast= 2.74D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00235 0.00285 0.00357 0.00434 0.00485 Eigenvalues --- 0.00759 0.01118 0.03259 0.03530 0.04279 Eigenvalues --- 0.04824 0.04835 0.05224 0.05305 0.05423 Eigenvalues --- 0.05529 0.05618 0.05714 0.06344 0.06871 Eigenvalues --- 0.08434 0.08861 0.11350 0.12331 0.12626 Eigenvalues --- 0.13564 0.15913 0.15992 0.16000 0.16000 Eigenvalues --- 0.16065 0.16066 0.16262 0.16349 0.17125 Eigenvalues --- 0.21702 0.22083 0.23248 0.26386 0.28020 Eigenvalues --- 0.29312 0.29489 0.29705 0.30096 0.33526 Eigenvalues --- 0.33844 0.34000 0.34107 0.34225 0.34262 Eigenvalues --- 0.34278 0.34334 0.34355 0.34360 0.34399 Eigenvalues --- 0.35049 0.36843 0.39105 0.52928 0.58753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.62340607D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73619 0.21864 0.03852 0.00666 Iteration 1 RMS(Cart)= 0.00235681 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000282 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 2.06498 -0.00003 -0.00008 0.00006 -0.00002 2.06496 R2 2.06020 -0.00002 -0.00006 0.00003 -0.00003 2.06017 R3 2.05854 -0.00002 -0.00011 0.00012 0.00001 2.05855 R4 2.88628 -0.00013 -0.00022 -0.00003 -0.00025 2.88604 R5 2.90207 -0.00002 -0.00018 0.00023 0.00005 2.90211 R6 2.87579 -0.00003 -0.00009 0.00001 -0.00008 2.87571 R7 2.69891 -0.00009 0.00029 -0.00063 -0.00035 2.69856 R8 2.07161 -0.00003 -0.00010 0.00009 -0.00002 2.07160 R9 2.06168 -0.00003 -0.00010 0.00010 -0.00001 2.06167 R10 2.88326 -0.00007 -0.00008 -0.00008 -0.00016 2.88310 R11 2.06251 -0.00008 -0.00013 0.00003 -0.00010 2.06242 R12 2.06289 0.00001 -0.00005 0.00009 0.00004 2.06293 R13 2.85685 0.00001 -0.00007 0.00010 0.00003 2.85688 R14 2.06079 -0.00006 -0.00015 0.00011 -0.00004 2.06074 R15 2.05905 -0.00003 -0.00015 0.00017 0.00001 2.05907 R16 2.73623 -0.00003 0.00023 -0.00037 -0.00014 2.73608 R17 2.05859 -0.00005 -0.00008 0.00004 -0.00005 2.05854 R18 2.05926 -0.00003 -0.00008 0.00005 -0.00003 2.05924 R19 2.05854 -0.00003 -0.00010 0.00011 0.00001 2.05855 R20 1.81140 -0.00003 -0.00010 0.00013 0.00002 1.81142 R21 2.45622 0.00033 0.00006 0.00041 0.00047 2.45669 A1 1.88537 0.00003 -0.00003 0.00015 0.00011 1.88548 A2 1.89112 0.00001 0.00004 0.00002 0.00006 1.89117 A3 1.93334 -0.00002 0.00001 -0.00016 -0.00014 1.93320 A4 1.88791 0.00003 0.00001 0.00016 0.00017 1.88808 A5 1.95131 -0.00005 -0.00002 -0.00024 -0.00026 1.95105 A6 1.91318 0.00000 0.00000 0.00008 0.00008 1.91325 A7 1.95197 -0.00006 -0.00007 -0.00010 -0.00017 1.95180 A8 1.93244 -0.00001 0.00007 -0.00013 -0.00006 1.93238 A9 1.90784 0.00001 -0.00011 -0.00004 -0.00015 1.90769 A10 1.95047 0.00007 0.00010 0.00034 0.00044 1.95092 A11 1.88636 0.00000 -0.00005 0.00007 0.00001 1.88637 A12 1.82977 -0.00002 0.00006 -0.00014 -0.00008 1.82970 A13 1.88511 -0.00001 -0.00002 -0.00012 -0.00015 1.88496 A14 1.87639 -0.00002 0.00002 0.00002 0.00005 1.87644 A15 2.02413 0.00005 -0.00003 0.00021 0.00018 2.02431 A16 1.86183 0.00002 0.00007 0.00000 0.00006 1.86190 A17 1.89467 -0.00004 -0.00010 -0.00017 -0.00027 1.89440 A18 1.91505 0.00001 0.00007 0.00005 0.00013 1.91518 A19 1.93237 0.00003 -0.00003 0.00013 0.00010 1.93247 A20 1.92922 -0.00001 -0.00007 0.00007 0.00000 1.92922 A21 1.97246 -0.00003 0.00006 -0.00022 -0.00016 1.97230 A22 1.86335 0.00000 0.00001 0.00005 0.00007 1.86342 A23 1.89614 -0.00002 -0.00008 -0.00006 -0.00014 1.89600 A24 1.86587 0.00003 0.00010 0.00004 0.00014 1.86601 A25 1.96299 0.00000 0.00001 0.00007 0.00008 1.96307 A26 1.95856 -0.00001 0.00008 -0.00013 -0.00005 1.95851 A27 1.88669 0.00005 0.00011 -0.00007 0.00003 1.88672 A28 1.90882 0.00001 0.00022 -0.00029 -0.00007 1.90875 A29 1.87251 -0.00002 -0.00020 0.00020 -0.00001 1.87250 A30 1.86977 -0.00002 -0.00024 0.00025 0.00001 1.86977 A31 1.94305 0.00003 0.00008 0.00001 0.00009 1.94314 A32 1.92702 -0.00005 -0.00007 -0.00014 -0.00021 1.92681 A33 1.91259 0.00000 -0.00003 0.00005 0.00002 1.91261 A34 1.89905 0.00001 0.00002 0.00009 0.00010 1.89916 A35 1.88952 -0.00002 -0.00003 0.00001 -0.00002 1.88950 A36 1.89148 0.00002 0.00003 -0.00001 0.00002 1.89150 A37 1.89887 -0.00004 -0.00002 -0.00028 -0.00030 1.89857 A38 1.94981 0.00005 0.00006 -0.00005 0.00001 1.94982 D1 0.95152 -0.00003 0.00029 -0.00043 -0.00014 0.95138 D2 3.13920 0.00002 0.00042 -0.00015 0.00027 3.13947 D3 -1.13679 0.00000 0.00047 -0.00042 0.00006 -1.13673 D4 -1.15230 -0.00001 0.00034 -0.00034 -0.00001 -1.15231 D5 1.03538 0.00003 0.00047 -0.00006 0.00040 1.03578 D6 3.04257 0.00001 0.00052 -0.00033 0.00018 3.04276 D7 3.03751 -0.00002 0.00034 -0.00045 -0.00011 3.03741 D8 -1.05799 0.00002 0.00047 -0.00017 0.00030 -1.05769 D9 0.94921 0.00000 0.00052 -0.00044 0.00008 0.94929 D10 -1.05148 0.00000 -0.00095 -0.00243 -0.00338 -1.05486 D11 -3.05456 0.00000 -0.00103 -0.00238 -0.00341 -3.05796 D12 1.07864 -0.00003 -0.00112 -0.00261 -0.00373 1.07491 D13 3.05402 0.00000 -0.00106 -0.00245 -0.00351 3.05050 D14 1.05094 0.00000 -0.00114 -0.00240 -0.00354 1.04740 D15 -1.09905 -0.00003 -0.00124 -0.00263 -0.00386 -1.10292 D16 1.04941 -0.00002 -0.00116 -0.00250 -0.00367 1.04575 D17 -0.95366 -0.00002 -0.00124 -0.00245 -0.00369 -0.95736 D18 -3.10365 -0.00005 -0.00134 -0.00268 -0.00402 -3.10767 D19 -1.01778 0.00002 0.00046 0.00019 0.00065 -1.01713 D20 -3.12909 0.00001 0.00043 0.00017 0.00060 -3.12848 D21 1.07195 0.00002 0.00046 0.00023 0.00069 1.07265 D22 1.17074 -0.00001 0.00050 0.00022 0.00072 1.17146 D23 -0.94057 -0.00002 0.00047 0.00020 0.00067 -0.93990 D24 -3.02271 -0.00001 0.00050 0.00026 0.00076 -3.02195 D25 -3.07332 0.00002 0.00052 0.00038 0.00091 -3.07242 D26 1.09856 0.00001 0.00049 0.00036 0.00086 1.09942 D27 -0.98359 0.00002 0.00052 0.00043 0.00095 -0.98264 D28 1.07255 -0.00002 -0.00008 -0.00008 -0.00016 1.07239 D29 -1.05575 0.00004 0.00010 0.00003 0.00013 -1.05561 D30 -3.13842 -0.00003 -0.00002 -0.00032 -0.00035 -3.13876 D31 1.01592 0.00002 0.00161 -0.00128 0.00033 1.01625 D32 -1.04523 0.00002 0.00165 -0.00147 0.00018 -1.04505 D33 -3.13560 0.00000 0.00153 -0.00142 0.00011 -3.13549 D34 3.14096 0.00001 0.00147 -0.00143 0.00005 3.14101 D35 1.07982 0.00000 0.00152 -0.00162 -0.00010 1.07971 D36 -1.01056 -0.00001 0.00139 -0.00157 -0.00017 -1.01073 D37 -1.11370 0.00001 0.00154 -0.00150 0.00004 -1.11367 D38 3.10833 0.00000 0.00158 -0.00169 -0.00011 3.10822 D39 1.01796 -0.00001 0.00146 -0.00164 -0.00018 1.01778 D40 0.89453 -0.00001 0.00005 -0.00042 -0.00037 0.89415 D41 3.05559 0.00000 0.00041 -0.00085 -0.00043 3.05516 D42 -1.16953 -0.00001 0.00023 -0.00066 -0.00043 -1.16996 D43 3.04636 0.00000 0.00000 -0.00045 -0.00045 3.04591 D44 -1.07575 0.00000 0.00036 -0.00088 -0.00051 -1.07627 D45 0.98231 -0.00001 0.00017 -0.00069 -0.00051 0.98180 D46 -1.23187 0.00000 0.00003 -0.00040 -0.00037 -1.23224 D47 0.92920 0.00001 0.00039 -0.00083 -0.00043 0.92877 D48 2.98726 0.00000 0.00020 -0.00064 -0.00043 2.98683 D49 3.07517 -0.00001 0.00083 -0.00270 -0.00186 3.07330 D50 0.95417 -0.00003 0.00088 -0.00285 -0.00198 0.95220 D51 -1.09388 -0.00001 0.00084 -0.00274 -0.00190 -1.09578 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.007510 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-5.618551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272700 1.534150 -1.328258 2 6 0 -2.419225 1.209751 -0.295129 3 1 0 -2.017727 1.982099 0.361229 4 1 0 -3.489572 1.128711 -0.109528 5 6 0 -1.752821 -0.142849 -0.052654 6 6 0 -0.267051 -0.125211 -0.440792 7 1 0 -0.198639 0.113987 -1.508430 8 1 0 0.115309 -1.140090 -0.322160 9 6 0 0.614292 0.850955 0.332521 10 1 0 0.571954 0.644438 1.403351 11 1 0 0.263005 1.875387 0.195250 12 6 0 2.059880 0.818818 -0.108813 13 1 0 2.168454 0.923284 -1.188852 14 1 0 2.659848 1.579497 0.389844 15 6 0 -1.954969 -0.592171 1.387136 16 1 0 -1.553342 0.136853 2.089895 17 1 0 -1.466345 -1.551091 1.557916 18 1 0 -3.019408 -0.708695 1.587259 19 8 0 -2.405160 -1.138620 -0.841407 20 1 0 -2.309439 -0.910349 -1.767459 21 8 0 2.613321 -0.468199 0.256737 22 8 0 3.835837 -0.603236 -0.164319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092731 0.000000 3 H 1.766363 1.090196 0.000000 4 H 1.769311 1.089339 1.765279 0.000000 5 C 2.170199 1.527225 2.181027 2.153231 0.000000 6 C 2.750218 2.536768 2.854620 3.473715 1.535733 7 H 2.520130 2.757499 3.208512 3.717100 2.144931 8 H 3.723759 3.456349 3.842516 4.264720 2.134721 9 C 3.399951 3.118477 2.864932 4.136938 2.596003 10 H 4.042937 3.485909 3.095449 4.361114 2.853831 11 H 2.977805 2.806759 2.289252 3.838261 2.863265 12 C 4.557411 4.499991 4.266267 5.558097 3.932511 13 H 4.485135 4.682692 4.587805 5.763714 4.219477 14 H 5.223406 5.138374 4.694957 6.186110 4.757514 15 C 3.463460 2.508480 2.771874 2.748898 1.521759 16 H 3.762139 2.754851 2.570773 3.093579 2.169918 17 H 4.301037 3.458902 3.770877 3.749020 2.158506 18 H 3.753420 2.753913 3.121999 2.544837 2.147961 19 O 2.719975 2.411113 3.366797 2.617706 1.428018 20 H 2.483912 2.583531 3.603146 2.880835 1.959447 21 O 5.513149 5.333535 5.240371 6.318985 4.389166 22 O 6.575515 6.513818 6.420621 7.527566 5.608701 6 7 8 9 10 6 C 0.000000 7 H 1.096242 0.000000 8 H 1.090987 1.754567 0.000000 9 C 1.525673 2.143147 2.154495 0.000000 10 H 2.167291 3.058375 2.523975 1.091384 0.000000 11 H 2.165156 2.493626 3.063107 1.091653 1.752197 12 C 2.532984 2.748931 2.768427 1.511798 2.128607 13 H 2.755108 2.521948 3.037115 2.176058 3.057137 14 H 3.487510 3.731235 3.791805 2.172179 2.502166 15 C 2.531490 3.459430 2.740066 3.129844 2.813326 16 H 2.850895 3.844956 3.198905 2.880442 2.290387 17 H 2.732448 3.712417 2.491032 3.405946 2.999817 18 H 3.468272 4.268118 3.695732 4.148572 3.842222 19 O 2.399792 2.623486 2.573400 3.801790 4.132970 20 H 2.558873 2.360473 2.832150 4.007531 4.557831 21 O 2.983410 3.370738 2.650778 2.396253 2.592270 22 O 4.139884 4.312544 3.762373 3.569296 3.829779 11 12 13 14 15 11 H 0.000000 12 C 2.106550 0.000000 13 H 2.540271 1.090498 0.000000 14 H 2.422866 1.089612 1.778867 0.000000 15 C 3.525456 4.510849 5.092635 5.196852 0.000000 16 H 3.148221 4.284246 5.021994 4.766799 1.089334 17 H 4.072869 4.563848 5.184499 5.309468 1.089700 18 H 4.403339 5.568583 6.106067 6.238876 1.089338 19 O 4.156681 4.929993 5.028927 5.878644 2.338308 20 H 4.269662 4.983178 4.873245 5.962139 3.190353 21 O 3.319663 1.447873 2.055203 2.052545 4.707700 22 O 4.363255 2.275817 2.481955 2.540546 5.995045 16 17 18 19 20 16 H 0.000000 17 H 1.771927 0.000000 18 H 1.765487 1.767059 0.000000 19 O 3.308316 2.609264 2.541762 0.000000 20 H 4.067861 3.489910 3.434945 0.958562 0.000000 21 O 4.592128 4.416944 5.792734 5.180785 5.341014 22 O 5.888333 5.654879 7.076265 6.300407 6.358363 21 22 21 O 0.000000 22 O 1.300026 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 -2.273488 1.545341 -1.305112 2 6 0 -2.414585 1.210143 -0.274677 3 1 0 -2.010423 1.975996 0.387629 4 1 0 -3.483925 1.126279 -0.084583 5 6 0 -1.745900 -0.144329 -0.049551 6 6 0 -0.262105 -0.121415 -0.444901 7 1 0 -0.199225 0.128877 -1.510333 8 1 0 0.121651 -1.137143 -0.338694 9 6 0 0.622318 0.847441 0.334067 10 1 0 0.585502 0.629816 1.402899 11 1 0 0.269534 1.872941 0.209166 12 6 0 2.065705 0.821098 -0.114789 13 1 0 2.168792 0.936829 -1.194218 14 1 0 2.667556 1.577084 0.388715 15 6 0 -1.940486 -0.608699 1.386501 16 1 0 -1.535929 0.113352 2.094756 17 1 0 -1.450251 -1.568921 1.544901 18 1 0 -3.003818 -0.728189 1.590720 19 8 0 -2.401384 -1.132435 -0.845304 20 1 0 -2.310478 -0.894511 -1.769409 21 8 0 2.621992 -0.469164 0.234647 22 8 0 3.842494 -0.598800 -0.193884 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3697169 0.6650674 0.6415002 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 482.0999214462 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 = 482.0853496152 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001266 0.000056 0.000082 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.044806968 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000002189 -0.000001649 0.000016132 2 6 0.000002694 0.000015138 0.000010577 3 1 -0.000008173 -0.000015841 -0.000012844 4 1 0.000032310 -0.000003963 -0.000006540 5 6 -0.000006399 0.000007103 0.000021905 6 6 -0.000006061 0.000004428 0.000010072 7 1 -0.000009000 0.000000691 0.000027658 8 1 -0.000008423 0.000024768 -0.000003992 9 6 -0.000030222 0.000019058 -0.000002385 10 1 0.000003690 0.000004161 -0.000023855 11 1 -0.000003266 -0.000024222 0.000006287 12 6 0.000001325 0.000009049 -0.000026975 13 1 0.000001097 -0.000012391 0.000044532 14 1 -0.000018411 -0.000027695 0.000000890 15 6 0.000020235 0.000015035 0.000025359 16 1 -0.000004005 -0.000019578 -0.000004998 17 1 -0.000008906 0.000017510 -0.000008876 18 1 0.000029751 0.000007015 -0.000013468 19 8 0.000001173 -0.000014691 -0.000089411 20 1 -0.000013279 -0.000021555 0.000034480 21 8 -0.000064666 0.000044796 0.000037406 22 8 0.000090723 -0.000027167 -0.000041957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090723 RMS 0.000025434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101512 RMS 0.000017859 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= -7.34D-07 DEPred=-5.62D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.18D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00200 0.00287 0.00357 0.00463 0.00499 Eigenvalues --- 0.00659 0.01118 0.03283 0.03526 0.04325 Eigenvalues --- 0.04820 0.04851 0.05271 0.05332 0.05430 Eigenvalues --- 0.05529 0.05618 0.05710 0.06292 0.07097 Eigenvalues --- 0.08447 0.08867 0.11348 0.12265 0.12628 Eigenvalues --- 0.13568 0.15933 0.15963 0.16000 0.16002 Eigenvalues --- 0.16021 0.16066 0.16334 0.16876 0.17601 Eigenvalues --- 0.21853 0.22228 0.23277 0.26358 0.28470 Eigenvalues --- 0.29163 0.29450 0.29909 0.31087 0.33591 Eigenvalues --- 0.33960 0.34070 0.34194 0.34230 0.34270 Eigenvalues --- 0.34290 0.34343 0.34360 0.34390 0.34502 Eigenvalues --- 0.35180 0.36673 0.41212 0.51308 0.54462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.72360754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04151 -0.05106 0.00307 0.00395 0.00253 Iteration 1 RMS(Cart)= 0.00110011 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06496 -0.00002 -0.00001 -0.00002 -0.00003 2.06493 R2 2.06017 -0.00002 0.00000 -0.00005 -0.00006 2.06011 R3 2.05855 -0.00003 0.00000 -0.00006 -0.00007 2.05848 R4 2.88604 -0.00002 -0.00004 -0.00003 -0.00007 2.88597 R5 2.90211 -0.00005 -0.00002 -0.00009 -0.00011 2.90200 R6 2.87571 -0.00001 -0.00002 -0.00001 -0.00004 2.87567 R7 2.69856 0.00006 0.00001 -0.00002 -0.00001 2.69855 R8 2.07160 -0.00003 -0.00001 -0.00006 -0.00006 2.07153 R9 2.06167 -0.00003 -0.00001 -0.00005 -0.00005 2.06161 R10 2.88310 -0.00003 -0.00002 -0.00011 -0.00012 2.88298 R11 2.06242 -0.00002 -0.00001 -0.00006 -0.00007 2.06235 R12 2.06293 -0.00002 0.00000 -0.00004 -0.00005 2.06288 R13 2.85688 0.00001 -0.00001 0.00007 0.00006 2.85694 R14 2.06074 -0.00004 -0.00001 -0.00009 -0.00011 2.06064 R15 2.05907 -0.00003 -0.00001 -0.00003 -0.00004 2.05903 R16 2.73608 0.00000 0.00002 -0.00014 -0.00012 2.73597 R17 2.05854 -0.00002 -0.00001 -0.00004 -0.00004 2.05850 R18 2.05924 -0.00002 -0.00001 -0.00005 -0.00005 2.05918 R19 2.05855 -0.00003 0.00000 -0.00006 -0.00007 2.05848 R20 1.81142 -0.00004 0.00000 -0.00004 -0.00004 1.81138 R21 2.45669 0.00010 0.00005 0.00025 0.00030 2.45699 A1 1.88548 0.00000 0.00001 0.00003 0.00003 1.88552 A2 1.89117 0.00000 0.00001 0.00000 0.00001 1.89118 A3 1.93320 0.00000 -0.00001 -0.00001 -0.00002 1.93318 A4 1.88808 0.00000 0.00001 0.00006 0.00007 1.88815 A5 1.95105 0.00000 -0.00002 -0.00004 -0.00005 1.95100 A6 1.91325 -0.00001 0.00000 -0.00004 -0.00003 1.91322 A7 1.95180 0.00000 0.00000 -0.00016 -0.00016 1.95164 A8 1.93238 0.00001 0.00001 -0.00005 -0.00005 1.93233 A9 1.90769 0.00000 -0.00002 0.00014 0.00012 1.90781 A10 1.95092 -0.00002 0.00002 -0.00015 -0.00012 1.95079 A11 1.88637 0.00000 -0.00001 0.00006 0.00006 1.88643 A12 1.82970 0.00001 -0.00001 0.00019 0.00018 1.82988 A13 1.88496 0.00000 0.00000 -0.00006 -0.00006 1.88490 A14 1.87644 0.00000 0.00000 0.00000 0.00000 1.87644 A15 2.02431 -0.00001 -0.00001 0.00002 0.00002 2.02432 A16 1.86190 0.00000 0.00001 0.00004 0.00005 1.86194 A17 1.89440 0.00000 -0.00001 -0.00002 -0.00003 1.89437 A18 1.91518 0.00000 0.00001 0.00002 0.00003 1.91521 A19 1.93247 0.00000 0.00000 0.00003 0.00003 1.93250 A20 1.92922 -0.00001 0.00000 -0.00003 -0.00003 1.92920 A21 1.97230 0.00000 -0.00001 -0.00005 -0.00006 1.97224 A22 1.86342 0.00000 0.00001 -0.00001 0.00000 1.86342 A23 1.89600 -0.00001 -0.00001 -0.00010 -0.00011 1.89589 A24 1.86601 0.00001 0.00001 0.00016 0.00017 1.86617 A25 1.96307 0.00000 0.00001 0.00003 0.00004 1.96311 A26 1.95851 0.00000 0.00000 -0.00006 -0.00005 1.95846 A27 1.88672 0.00003 -0.00001 0.00011 0.00010 1.88682 A28 1.90875 0.00001 0.00002 -0.00002 0.00000 1.90875 A29 1.87250 -0.00001 -0.00002 -0.00001 -0.00002 1.87248 A30 1.86977 -0.00002 -0.00001 -0.00005 -0.00006 1.86971 A31 1.94314 0.00001 0.00000 0.00011 0.00011 1.94325 A32 1.92681 -0.00001 -0.00002 -0.00007 -0.00009 1.92672 A33 1.91261 -0.00001 0.00000 -0.00008 -0.00008 1.91254 A34 1.89916 0.00000 0.00001 0.00000 0.00001 1.89917 A35 1.88950 0.00000 0.00000 0.00001 0.00002 1.88952 A36 1.89150 0.00001 0.00001 0.00002 0.00002 1.89152 A37 1.89857 0.00003 -0.00004 0.00016 0.00012 1.89869 A38 1.94982 0.00003 -0.00003 0.00016 0.00013 1.94995 D1 0.95138 0.00001 -0.00001 -0.00022 -0.00023 0.95116 D2 3.13947 -0.00001 0.00002 -0.00057 -0.00054 3.13893 D3 -1.13673 0.00001 0.00001 -0.00029 -0.00028 -1.13701 D4 -1.15231 0.00001 0.00000 -0.00022 -0.00022 -1.15253 D5 1.03578 -0.00001 0.00003 -0.00057 -0.00054 1.03524 D6 3.04276 0.00001 0.00002 -0.00029 -0.00027 3.04249 D7 3.03741 0.00001 -0.00001 -0.00024 -0.00025 3.03715 D8 -1.05769 -0.00001 0.00003 -0.00060 -0.00057 -1.05826 D9 0.94929 0.00001 0.00001 -0.00031 -0.00030 0.94899 D10 -1.05486 0.00000 -0.00011 -0.00052 -0.00064 -1.05550 D11 -3.05796 0.00000 -0.00013 -0.00053 -0.00066 -3.05862 D12 1.07491 0.00000 -0.00013 -0.00058 -0.00071 1.07420 D13 3.05050 0.00001 -0.00014 -0.00022 -0.00036 3.05014 D14 1.04740 0.00000 -0.00015 -0.00023 -0.00038 1.04702 D15 -1.10292 0.00001 -0.00016 -0.00028 -0.00043 -1.10335 D16 1.04575 0.00000 -0.00014 -0.00041 -0.00055 1.04520 D17 -0.95736 0.00000 -0.00015 -0.00042 -0.00057 -0.95793 D18 -3.10767 0.00000 -0.00016 -0.00046 -0.00062 -3.10829 D19 -1.01713 0.00001 0.00001 -0.00034 -0.00033 -1.01746 D20 -3.12848 0.00000 0.00002 -0.00038 -0.00036 -3.12884 D21 1.07265 0.00001 0.00002 -0.00030 -0.00028 1.07236 D22 1.17146 -0.00001 0.00003 -0.00070 -0.00067 1.17079 D23 -0.93990 -0.00001 0.00004 -0.00073 -0.00070 -0.94059 D24 -3.02195 0.00000 0.00004 -0.00066 -0.00062 -3.02257 D25 -3.07242 -0.00001 0.00004 -0.00059 -0.00055 -3.07297 D26 1.09942 -0.00001 0.00004 -0.00062 -0.00058 1.09883 D27 -0.98264 0.00000 0.00004 -0.00055 -0.00051 -0.98315 D28 1.07239 -0.00001 -0.00001 -0.00017 -0.00018 1.07221 D29 -1.05561 0.00000 0.00001 -0.00011 -0.00010 -1.05571 D30 -3.13876 0.00001 -0.00001 -0.00006 -0.00008 -3.13884 D31 1.01625 0.00000 0.00009 -0.00138 -0.00128 1.01497 D32 -1.04505 0.00000 0.00008 -0.00137 -0.00129 -1.04634 D33 -3.13549 -0.00001 0.00008 -0.00152 -0.00145 -3.13694 D34 3.14101 0.00000 0.00008 -0.00145 -0.00138 3.13963 D35 1.07971 0.00000 0.00006 -0.00145 -0.00138 1.07833 D36 -1.01073 -0.00001 0.00006 -0.00160 -0.00154 -1.01227 D37 -1.11367 0.00000 0.00009 -0.00141 -0.00132 -1.11498 D38 3.10822 0.00000 0.00008 -0.00140 -0.00133 3.10689 D39 1.01778 -0.00001 0.00007 -0.00155 -0.00148 1.01630 D40 0.89415 0.00000 -0.00001 -0.00045 -0.00046 0.89369 D41 3.05516 0.00000 0.00003 -0.00050 -0.00047 3.05469 D42 -1.16996 0.00000 0.00001 -0.00052 -0.00052 -1.17048 D43 3.04591 0.00000 -0.00002 -0.00051 -0.00054 3.04537 D44 -1.07627 0.00000 0.00002 -0.00057 -0.00055 -1.07682 D45 0.98180 0.00000 0.00000 -0.00059 -0.00060 0.98120 D46 -1.23224 0.00000 -0.00001 -0.00049 -0.00050 -1.23274 D47 0.92877 0.00000 0.00003 -0.00054 -0.00052 0.92825 D48 2.98683 0.00000 0.00000 -0.00057 -0.00056 2.98627 D49 3.07330 -0.00001 -0.00002 -0.00230 -0.00232 3.07098 D50 0.95220 -0.00002 -0.00002 -0.00239 -0.00242 0.94978 D51 -1.09578 -0.00001 -0.00003 -0.00234 -0.00237 -1.09815 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004670 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-1.249870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272757 1.534635 -1.327465 2 6 0 -2.419296 1.209676 -0.294530 3 1 0 -2.017883 1.981651 0.362268 4 1 0 -3.489606 1.128376 -0.109041 5 6 0 -1.752763 -0.142949 -0.052773 6 6 0 -0.267134 -0.124789 -0.441192 7 1 0 -0.199094 0.114293 -1.508846 8 1 0 0.115639 -1.139473 -0.322482 9 6 0 0.613948 0.851842 0.331702 10 1 0 0.570925 0.646387 1.402672 11 1 0 0.262999 1.876202 0.193225 12 6 0 2.059848 0.818691 -0.108631 13 1 0 2.169203 0.921510 -1.188693 14 1 0 2.659611 1.579976 0.389298 15 6 0 -1.954298 -0.592656 1.386963 16 1 0 -1.552136 0.135943 2.089823 17 1 0 -1.465880 -1.551766 1.557085 18 1 0 -3.018649 -0.708944 1.587501 19 8 0 -2.405084 -1.138545 -0.841750 20 1 0 -2.309770 -0.909947 -1.767740 21 8 0 2.612857 -0.467791 0.259208 22 8 0 3.834820 -0.604902 -0.163265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092715 0.000000 3 H 1.766347 1.090165 0.000000 4 H 1.769273 1.089303 1.765270 0.000000 5 C 2.170144 1.527190 2.180934 2.153150 0.000000 6 C 2.749854 2.536555 2.854428 3.473482 1.535674 7 H 2.519990 2.757485 3.208752 3.716893 2.144810 8 H 3.723612 3.456180 3.842163 4.264562 2.134650 9 C 3.398839 3.117816 2.864251 4.136409 2.595910 10 H 4.040936 3.484138 3.093106 4.359531 2.853226 11 H 2.976446 2.806576 2.289568 3.838315 2.863702 12 C 4.557368 4.500018 4.266394 5.558089 3.932414 13 H 4.486223 4.683683 4.589234 5.764596 4.219622 14 H 5.222795 5.138096 4.694787 6.185884 4.757410 15 C 3.463366 2.508395 2.771479 2.749027 1.521740 16 H 3.762113 2.754997 2.570604 3.094142 2.169965 17 H 4.300877 3.458763 3.770587 3.748946 2.158404 18 H 3.753269 2.753611 3.121222 2.544759 2.147863 19 O 2.720169 2.411181 3.366779 2.617629 1.428012 20 H 2.484189 2.583631 3.603258 2.880635 1.959504 21 O 5.513299 5.333205 5.239670 6.318497 4.388792 22 O 6.575369 6.513362 6.420325 7.526913 5.607735 6 7 8 9 10 6 C 0.000000 7 H 1.096209 0.000000 8 H 1.090959 1.754551 0.000000 9 C 1.525607 2.143043 2.154438 0.000000 10 H 2.167232 3.058267 2.524428 1.091348 0.000000 11 H 2.165062 2.492970 3.063000 1.091629 1.752149 12 C 2.532903 2.749473 2.767686 1.511827 2.128525 13 H 2.754856 2.522485 3.035638 2.176068 3.057018 14 H 3.487373 3.731404 3.791283 2.172150 2.502224 15 C 2.531319 3.459224 2.739681 3.129862 2.812868 16 H 2.850483 3.844686 3.198027 2.880177 2.289130 17 H 2.732465 3.712200 2.490774 3.406549 3.000715 18 H 3.468093 4.267901 3.695558 4.148354 3.841371 19 O 2.399787 2.623168 2.573652 3.801734 4.132801 20 H 2.559017 2.360307 2.832678 4.007453 4.557641 21 O 2.983715 3.372226 2.650587 2.396315 2.591985 22 O 4.139296 4.312806 3.760774 3.569470 3.830260 11 12 13 14 15 11 H 0.000000 12 C 2.106683 0.000000 13 H 2.540619 1.090442 0.000000 14 H 2.422796 1.089589 1.778801 0.000000 15 C 3.526567 4.510219 5.092147 5.196520 0.000000 16 H 3.149651 4.283196 5.021369 4.766112 1.089313 17 H 4.074322 4.563379 5.183648 5.309539 1.089672 18 H 4.404112 5.567914 6.105689 6.238388 1.089303 19 O 4.156747 4.929894 5.028747 5.878518 2.338454 20 H 4.269327 4.983412 4.873472 5.962154 3.190484 21 O 3.319712 1.447812 2.055092 2.052428 4.705988 22 O 4.363584 2.275989 2.481071 2.541680 5.993100 16 17 18 19 20 16 H 0.000000 17 H 1.771895 0.000000 18 H 1.765453 1.767022 0.000000 19 O 3.308468 2.609073 2.542101 0.000000 20 H 4.068008 3.489776 3.435193 0.958540 0.000000 21 O 4.589423 4.415379 5.791060 5.180902 5.341935 22 O 5.885962 5.652749 7.074323 6.299327 6.357938 21 22 21 O 0.000000 22 O 1.300184 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 -2.273931 1.546502 -1.302964 2 6 0 -2.414737 1.210057 -0.272913 3 1 0 -2.010569 1.975143 0.390225 4 1 0 -3.483982 1.125693 -0.082709 5 6 0 -1.745720 -0.144506 -0.049565 6 6 0 -0.262173 -0.120646 -0.445562 7 1 0 -0.199971 0.130234 -1.510862 8 1 0 0.122135 -1.136207 -0.340041 9 6 0 0.622083 0.848267 0.333397 10 1 0 0.584885 0.630999 1.402252 11 1 0 0.269486 1.873751 0.208050 12 6 0 2.065675 0.821351 -0.114865 13 1 0 2.169250 0.936153 -1.194289 14 1 0 2.667363 1.577687 0.388256 15 6 0 -1.939267 -0.610220 1.386172 16 1 0 -1.534068 0.110987 2.094887 17 1 0 -1.449095 -1.570674 1.543157 18 1 0 -3.002443 -0.729730 1.591007 19 8 0 -2.401287 -1.131986 -0.846016 20 1 0 -2.311055 -0.893122 -1.769921 21 8 0 2.621773 -0.468569 0.235880 22 8 0 3.841618 -0.599849 -0.194492 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3686504 0.6652413 0.6416322 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 482.1128439397 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 = 482.0982714737 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000286 -0.000046 -0.000016 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.044807159 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 -0.000003060 0.000006147 0.000005573 2 6 -0.000008760 0.000000513 -0.000007836 3 1 -0.000006233 -0.000001064 -0.000003107 4 1 0.000008011 0.000001911 -0.000000315 5 6 0.000021945 0.000043100 0.000026749 6 6 -0.000008318 -0.000014336 -0.000008772 7 1 0.000001398 -0.000001331 0.000006875 8 1 0.000002326 0.000005599 -0.000004569 9 6 0.000009407 0.000003426 0.000001070 10 1 -0.000000003 0.000002122 0.000000885 11 1 0.000007411 -0.000010106 0.000003923 12 6 0.000007494 0.000034756 -0.000031051 13 1 0.000000483 -0.000004010 0.000012168 14 1 -0.000010873 -0.000005748 0.000006995 15 6 -0.000002300 -0.000012375 -0.000001651 16 1 -0.000003894 -0.000009398 -0.000006456 17 1 -0.000002538 0.000001376 0.000001452 18 1 0.000006444 -0.000000225 0.000002006 19 8 -0.000008368 -0.000024053 -0.000037138 20 1 -0.000004473 -0.000005628 0.000019008 21 8 0.000050056 -0.000022658 0.000009379 22 8 -0.000056153 0.000011981 0.000004811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056153 RMS 0.000015546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055802 RMS 0.000008456 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.91D-07 DEPred=-1.25D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.62D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00145 0.00287 0.00356 0.00425 0.00497 Eigenvalues --- 0.00569 0.01117 0.03278 0.03550 0.04452 Eigenvalues --- 0.04832 0.04936 0.05272 0.05305 0.05433 Eigenvalues --- 0.05529 0.05624 0.05720 0.06480 0.07095 Eigenvalues --- 0.08471 0.08894 0.11380 0.12292 0.12626 Eigenvalues --- 0.13561 0.15936 0.15988 0.16000 0.16015 Eigenvalues --- 0.16061 0.16278 0.16333 0.16863 0.17588 Eigenvalues --- 0.21912 0.22402 0.23260 0.26667 0.28525 Eigenvalues --- 0.29415 0.29495 0.30599 0.31158 0.33564 Eigenvalues --- 0.33965 0.34002 0.34195 0.34206 0.34257 Eigenvalues --- 0.34312 0.34349 0.34360 0.34390 0.34516 Eigenvalues --- 0.34822 0.36966 0.41507 0.53835 0.64735 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42060348D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21502 -0.12561 -0.05282 -0.03080 -0.00580 Iteration 1 RMS(Cart)= 0.00093388 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00000 0.00000 -0.00002 -0.00001 2.06492 R2 2.06011 0.00000 -0.00001 -0.00002 -0.00003 2.06008 R3 2.05848 -0.00001 0.00000 -0.00004 -0.00003 2.05845 R4 2.88597 0.00001 -0.00001 0.00004 0.00003 2.88600 R5 2.90200 0.00000 0.00000 0.00001 0.00001 2.90201 R6 2.87567 0.00000 -0.00001 0.00001 0.00001 2.87568 R7 2.69855 0.00004 -0.00007 0.00008 0.00001 2.69856 R8 2.07153 -0.00001 0.00000 -0.00003 -0.00003 2.07150 R9 2.06161 0.00000 0.00000 -0.00002 -0.00002 2.06159 R10 2.88298 0.00001 -0.00003 0.00002 -0.00001 2.88297 R11 2.06235 0.00000 0.00000 -0.00001 -0.00002 2.06233 R12 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 R13 2.85694 -0.00001 0.00002 -0.00002 0.00000 2.85694 R14 2.06064 -0.00001 -0.00001 -0.00005 -0.00006 2.06058 R15 2.05903 -0.00001 0.00001 -0.00003 -0.00002 2.05901 R16 2.73597 0.00001 -0.00006 0.00000 -0.00006 2.73591 R17 2.05850 -0.00001 0.00000 -0.00004 -0.00004 2.05846 R18 2.05918 0.00000 0.00000 -0.00002 -0.00002 2.05916 R19 2.05848 -0.00001 0.00000 -0.00003 -0.00003 2.05846 R20 1.81138 -0.00002 0.00001 -0.00005 -0.00004 1.81133 R21 2.45699 -0.00006 0.00011 -0.00008 0.00003 2.45702 A1 1.88552 -0.00001 0.00002 -0.00003 -0.00001 1.88551 A2 1.89118 0.00000 0.00000 -0.00002 -0.00001 1.89117 A3 1.93318 0.00001 -0.00002 0.00007 0.00005 1.93324 A4 1.88815 0.00000 0.00003 -0.00003 0.00000 1.88815 A5 1.95100 0.00000 -0.00003 0.00001 -0.00002 1.95098 A6 1.91322 0.00000 0.00000 -0.00001 -0.00001 1.91321 A7 1.95164 0.00000 -0.00004 0.00005 0.00001 1.95165 A8 1.93233 0.00000 -0.00002 0.00006 0.00004 1.93237 A9 1.90781 0.00000 0.00003 0.00001 0.00004 1.90784 A10 1.95079 0.00000 0.00000 0.00001 0.00000 1.95080 A11 1.88643 0.00000 0.00002 -0.00005 -0.00003 1.88640 A12 1.82988 0.00000 0.00002 -0.00009 -0.00006 1.82982 A13 1.88490 0.00000 -0.00002 -0.00001 -0.00003 1.88487 A14 1.87644 0.00000 0.00000 0.00003 0.00003 1.87647 A15 2.02432 0.00001 0.00002 0.00005 0.00007 2.02439 A16 1.86194 0.00000 0.00001 -0.00003 -0.00002 1.86192 A17 1.89437 0.00000 -0.00001 -0.00005 -0.00006 1.89431 A18 1.91521 0.00000 0.00001 0.00000 0.00001 1.91522 A19 1.93250 0.00000 0.00002 0.00005 0.00007 1.93258 A20 1.92920 0.00000 0.00000 0.00000 0.00001 1.92920 A21 1.97224 0.00000 -0.00004 0.00000 -0.00004 1.97220 A22 1.86342 0.00000 0.00001 -0.00002 -0.00001 1.86341 A23 1.89589 0.00000 -0.00002 -0.00002 -0.00004 1.89585 A24 1.86617 0.00000 0.00003 -0.00002 0.00002 1.86619 A25 1.96311 0.00000 0.00002 0.00003 0.00005 1.96317 A26 1.95846 0.00000 -0.00003 -0.00005 -0.00007 1.95838 A27 1.88682 -0.00001 0.00000 -0.00006 -0.00006 1.88676 A28 1.90875 0.00000 -0.00003 0.00008 0.00004 1.90879 A29 1.87248 0.00000 0.00002 0.00001 0.00003 1.87251 A30 1.86971 0.00000 0.00002 -0.00001 0.00001 1.86972 A31 1.94325 0.00000 0.00002 0.00001 0.00003 1.94328 A32 1.92672 0.00000 -0.00003 0.00002 -0.00001 1.92672 A33 1.91254 0.00000 -0.00001 0.00002 0.00001 1.91255 A34 1.89917 0.00000 0.00001 -0.00001 0.00000 1.89917 A35 1.88952 0.00000 0.00001 -0.00003 -0.00002 1.88949 A36 1.89152 0.00000 0.00000 -0.00001 -0.00001 1.89151 A37 1.89869 0.00000 -0.00001 0.00005 0.00005 1.89873 A38 1.94995 -0.00002 0.00000 -0.00007 -0.00007 1.94988 D1 0.95116 0.00000 -0.00009 -0.00017 -0.00026 0.95089 D2 3.13893 0.00000 -0.00014 -0.00008 -0.00022 3.13870 D3 -1.13701 0.00000 -0.00011 -0.00015 -0.00026 -1.13727 D4 -1.15253 0.00000 -0.00008 -0.00019 -0.00027 -1.15281 D5 1.03524 0.00000 -0.00013 -0.00010 -0.00023 1.03501 D6 3.04249 0.00000 -0.00010 -0.00017 -0.00027 3.04222 D7 3.03715 0.00000 -0.00010 -0.00015 -0.00025 3.03690 D8 -1.05826 0.00000 -0.00015 -0.00006 -0.00021 -1.05847 D9 0.94899 0.00000 -0.00012 -0.00013 -0.00025 0.94874 D10 -1.05550 0.00000 -0.00030 -0.00042 -0.00072 -1.05621 D11 -3.05862 0.00000 -0.00030 -0.00039 -0.00069 -3.05931 D12 1.07420 0.00000 -0.00033 -0.00045 -0.00077 1.07342 D13 3.05014 -0.00001 -0.00024 -0.00054 -0.00077 3.04937 D14 1.04702 0.00000 -0.00024 -0.00051 -0.00075 1.04627 D15 -1.10335 -0.00001 -0.00026 -0.00057 -0.00083 -1.10418 D16 1.04520 0.00000 -0.00028 -0.00041 -0.00068 1.04452 D17 -0.95793 0.00000 -0.00028 -0.00038 -0.00066 -0.95858 D18 -3.10829 0.00000 -0.00030 -0.00044 -0.00074 -3.10903 D19 -1.01746 0.00000 -0.00009 -0.00024 -0.00033 -1.01779 D20 -3.12884 0.00000 -0.00009 -0.00025 -0.00034 -3.12919 D21 1.07236 0.00000 -0.00007 -0.00026 -0.00034 1.07203 D22 1.17079 0.00000 -0.00016 -0.00013 -0.00029 1.17050 D23 -0.94059 0.00000 -0.00017 -0.00013 -0.00030 -0.94089 D24 -3.02257 0.00000 -0.00014 -0.00015 -0.00029 -3.02287 D25 -3.07297 0.00000 -0.00012 -0.00023 -0.00036 -3.07333 D26 1.09883 0.00000 -0.00013 -0.00024 -0.00037 1.09847 D27 -0.98315 0.00000 -0.00011 -0.00025 -0.00036 -0.98351 D28 1.07221 0.00000 -0.00004 -0.00012 -0.00017 1.07204 D29 -1.05571 0.00000 -0.00002 -0.00016 -0.00018 -1.05589 D30 -3.13884 0.00000 -0.00004 -0.00010 -0.00014 -3.13898 D31 1.01497 0.00000 -0.00046 -0.00042 -0.00088 1.01409 D32 -1.04634 0.00000 -0.00048 -0.00042 -0.00091 -1.04725 D33 -3.13694 0.00000 -0.00050 -0.00040 -0.00091 -3.13784 D34 3.13963 0.00000 -0.00049 -0.00043 -0.00092 3.13872 D35 1.07833 0.00000 -0.00051 -0.00044 -0.00095 1.07738 D36 -1.01227 0.00000 -0.00053 -0.00041 -0.00095 -1.01322 D37 -1.11498 0.00000 -0.00048 -0.00049 -0.00098 -1.11596 D38 3.10689 0.00000 -0.00051 -0.00050 -0.00101 3.10589 D39 1.01630 0.00000 -0.00053 -0.00048 -0.00101 1.01529 D40 0.89369 0.00000 -0.00014 -0.00039 -0.00053 0.89316 D41 3.05469 0.00000 -0.00019 -0.00030 -0.00049 3.05420 D42 -1.17048 0.00000 -0.00018 -0.00039 -0.00056 -1.17105 D43 3.04537 0.00000 -0.00016 -0.00034 -0.00050 3.04488 D44 -1.07682 0.00000 -0.00021 -0.00025 -0.00046 -1.07728 D45 0.98120 0.00000 -0.00020 -0.00034 -0.00053 0.98067 D46 -1.23274 0.00000 -0.00015 -0.00038 -0.00053 -1.23327 D47 0.92825 0.00000 -0.00020 -0.00029 -0.00049 0.92776 D48 2.98627 0.00000 -0.00018 -0.00037 -0.00056 2.98571 D49 3.07098 -0.00001 -0.00078 -0.00147 -0.00224 3.06873 D50 0.94978 -0.00001 -0.00081 -0.00148 -0.00229 0.94749 D51 -1.09815 -0.00001 -0.00079 -0.00157 -0.00236 -1.10051 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004071 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-4.394548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272758 1.535207 -1.326751 2 6 0 -2.419366 1.209705 -0.294004 3 1 0 -2.018150 1.981401 0.363214 4 1 0 -3.489672 1.128171 -0.108692 5 6 0 -1.752679 -0.142959 -0.052775 6 6 0 -0.267081 -0.124541 -0.441323 7 1 0 -0.199229 0.114185 -1.509051 8 1 0 0.115988 -1.139069 -0.322328 9 6 0 0.613872 0.852613 0.331047 10 1 0 0.570393 0.648216 1.402192 11 1 0 0.263233 1.876902 0.191455 12 6 0 2.059949 0.818676 -0.108644 13 1 0 2.169811 0.919904 -1.188774 14 1 0 2.659524 1.580620 0.388486 15 6 0 -1.954060 -0.593256 1.386802 16 1 0 -1.551643 0.134919 2.089920 17 1 0 -1.465821 -1.552536 1.556409 18 1 0 -3.018385 -0.709410 1.587482 19 8 0 -2.404947 -1.138380 -0.842026 20 1 0 -2.309891 -0.909434 -1.767932 21 8 0 2.612599 -0.467302 0.261362 22 8 0 3.833813 -0.606212 -0.162730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092708 0.000000 3 H 1.766322 1.090149 0.000000 4 H 1.769244 1.089285 1.765240 0.000000 5 C 2.170193 1.527207 2.180923 2.153147 0.000000 6 C 2.749816 2.536581 2.854559 3.473474 1.535679 7 H 2.520330 2.757809 3.209414 3.717013 2.144778 8 H 3.723806 3.456236 3.842115 4.264599 2.134669 9 C 3.398067 3.117489 2.864041 4.136227 2.595967 10 H 4.039479 3.482960 3.091506 4.358584 2.852990 11 H 2.975391 2.806628 2.290224 3.838617 2.864156 12 C 4.557362 4.500170 4.266786 5.558244 3.932429 13 H 4.487098 4.684564 4.590692 5.765388 4.219727 14 H 5.222212 5.137947 4.694879 6.185831 4.757412 15 C 3.463422 2.508443 2.771407 2.749167 1.521744 16 H 3.762240 2.755213 2.570726 3.094575 2.169970 17 H 4.300920 3.458793 3.770608 3.748963 2.158394 18 H 3.753268 2.753510 3.120860 2.544764 2.147864 19 O 2.720387 2.411232 3.366786 2.617568 1.428018 20 H 2.484410 2.583641 3.603307 2.880416 1.959524 21 O 5.513516 5.333054 5.239308 6.318242 4.388569 22 O 6.575016 6.512837 6.420111 7.526250 5.606745 6 7 8 9 10 6 C 0.000000 7 H 1.096192 0.000000 8 H 1.090949 1.754513 0.000000 9 C 1.525602 2.142981 2.154434 0.000000 10 H 2.167271 3.058241 2.524845 1.091339 0.000000 11 H 2.165044 2.492541 3.062962 1.091605 1.752113 12 C 2.532865 2.749787 2.767203 1.511827 2.128488 13 H 2.754630 2.522718 3.034515 2.176081 3.056969 14 H 3.487287 3.731427 3.790982 2.172093 2.502288 15 C 2.531330 3.459172 2.739369 3.130404 2.813246 16 H 2.850370 3.844742 3.197340 2.880655 2.288991 17 H 2.732596 3.712042 2.490528 3.407547 3.002209 18 H 3.468111 4.267841 3.695440 4.148715 3.841459 19 O 2.399772 2.622792 2.573947 3.801766 4.132928 20 H 2.559106 2.360023 2.833265 4.007357 4.557631 21 O 2.983925 3.373257 2.650478 2.396236 2.591617 22 O 4.138473 4.312421 3.759206 3.569315 3.830468 11 12 13 14 15 11 H 0.000000 12 C 2.106678 0.000000 13 H 2.540850 1.090412 0.000000 14 H 2.422564 1.089581 1.778796 0.000000 15 C 3.528020 4.510231 5.092107 5.196877 0.000000 16 H 3.151578 4.283084 5.021479 4.766430 1.089290 17 H 4.075999 4.563563 5.183320 5.310290 1.089661 18 H 4.405328 5.567887 6.105705 6.238628 1.089289 19 O 4.156825 4.929829 5.028437 5.878435 2.338405 20 H 4.268938 4.983483 4.873359 5.962012 3.190444 21 O 3.319594 1.447780 2.055067 2.052401 4.704982 22 O 4.363525 2.275923 2.480061 2.542642 5.991719 16 17 18 19 20 16 H 0.000000 17 H 1.771864 0.000000 18 H 1.765408 1.766997 0.000000 19 O 3.308432 2.608826 2.542210 0.000000 20 H 4.068001 3.489596 3.435227 0.958517 0.000000 21 O 4.587724 4.414566 5.790094 5.181080 5.342698 22 O 5.884458 5.651291 7.072942 6.298157 6.357178 21 22 21 O 0.000000 22 O 1.300198 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 -2.274151 1.547970 -1.300877 2 6 0 -2.414839 1.210177 -0.271259 3 1 0 -2.010804 1.974490 0.392824 4 1 0 -3.484044 1.125368 -0.081126 5 6 0 -1.745551 -0.144549 -0.049598 6 6 0 -0.262102 -0.120031 -0.445942 7 1 0 -0.200275 0.131322 -1.511134 8 1 0 0.122584 -1.135497 -0.340986 9 6 0 0.622089 0.848862 0.333105 10 1 0 0.584621 0.631819 1.401988 11 1 0 0.269712 1.874364 0.207493 12 6 0 2.065791 0.821590 -0.114780 13 1 0 2.169691 0.935644 -1.194222 14 1 0 2.667321 1.578241 0.388039 15 6 0 -1.938682 -0.611976 1.385643 16 1 0 -1.533156 0.108281 2.095102 17 1 0 -1.448607 -1.572685 1.541288 18 1 0 -3.001790 -0.731578 1.590702 19 8 0 -2.401135 -1.131275 -0.846979 20 1 0 -2.311325 -0.891343 -1.770625 21 8 0 2.621678 -0.468089 0.237050 22 8 0 3.840706 -0.600741 -0.195257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3676662 0.6653741 0.6417290 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 482.1196381262 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 = 482.1050657283 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-r040-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000365 -0.000021 -0.000002 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 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) = -462.044807259 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.000000251 0.000003711 0.000000027 2 6 -0.000000482 -0.000013573 -0.000006024 3 1 -0.000000333 0.000005540 0.000003671 4 1 -0.000003591 -0.000000362 0.000002604 5 6 0.000023179 0.000038825 0.000021684 6 6 -0.000011297 -0.000009559 -0.000005447 7 1 0.000002168 0.000000763 -0.000003255 8 1 0.000002564 -0.000002298 -0.000001930 9 6 0.000008119 0.000002713 -0.000000613 10 1 -0.000003814 -0.000001071 0.000008847 11 1 -0.000001757 0.000002609 0.000003026 12 6 -0.000019556 0.000034690 -0.000013771 13 1 0.000002567 -0.000003036 -0.000000591 14 1 -0.000001705 0.000000753 0.000007875 15 6 -0.000002032 -0.000007026 -0.000010306 16 1 0.000003995 0.000002181 0.000002572 17 1 0.000001137 -0.000002996 0.000000159 18 1 -0.000003255 -0.000001779 0.000002491 19 8 -0.000013904 -0.000027889 -0.000015600 20 1 -0.000000135 0.000002994 -0.000002222 21 8 0.000074947 -0.000026907 -0.000010107 22 8 -0.000057066 0.000001717 0.000016910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074947 RMS 0.000015846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059492 RMS 0.000007783 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= -1.01D-07 DEPred=-4.39D-08 R= 2.29D+00 Trust test= 2.29D+00 RLast= 5.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00127 0.00287 0.00351 0.00388 0.00506 Eigenvalues --- 0.00539 0.01117 0.03296 0.03551 0.04458 Eigenvalues --- 0.04831 0.04933 0.05266 0.05285 0.05430 Eigenvalues --- 0.05536 0.05623 0.05720 0.06438 0.07122 Eigenvalues --- 0.08499 0.08891 0.11387 0.12305 0.12627 Eigenvalues --- 0.13549 0.15927 0.15989 0.16006 0.16014 Eigenvalues --- 0.16062 0.16224 0.16382 0.17003 0.17585 Eigenvalues --- 0.21878 0.22420 0.23820 0.26891 0.28779 Eigenvalues --- 0.29399 0.29653 0.30547 0.31387 0.33577 Eigenvalues --- 0.33943 0.34101 0.34169 0.34221 0.34296 Eigenvalues --- 0.34341 0.34357 0.34387 0.34419 0.34643 Eigenvalues --- 0.35517 0.38165 0.40927 0.53614 0.65826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.62933091D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38954 -0.37116 -0.08813 0.05743 0.01232 Iteration 1 RMS(Cart)= 0.00037641 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06492 0.00000 -0.00001 0.00001 0.00000 2.06492 R2 2.06008 0.00001 -0.00001 0.00002 0.00001 2.06009 R3 2.05845 0.00000 -0.00002 0.00002 0.00000 2.05845 R4 2.88600 0.00000 0.00002 -0.00005 -0.00002 2.88598 R5 2.90201 0.00000 -0.00001 -0.00002 -0.00002 2.90199 R6 2.87568 0.00000 0.00001 -0.00002 -0.00001 2.87567 R7 2.69856 0.00003 0.00004 0.00004 0.00008 2.69865 R8 2.07150 0.00000 -0.00002 0.00001 0.00000 2.07150 R9 2.06159 0.00000 -0.00001 0.00001 0.00000 2.06160 R10 2.88297 0.00001 0.00000 0.00001 0.00002 2.88299 R11 2.06233 0.00001 -0.00001 0.00002 0.00002 2.06235 R12 2.06283 0.00000 -0.00002 0.00002 0.00000 2.06283 R13 2.85694 0.00000 0.00000 0.00001 0.00001 2.85694 R14 2.06058 0.00000 -0.00003 0.00001 -0.00002 2.06056 R15 2.05901 0.00000 -0.00001 0.00002 0.00000 2.05901 R16 2.73591 0.00003 -0.00001 0.00009 0.00008 2.73599 R17 2.05846 0.00001 -0.00002 0.00002 0.00001 2.05846 R18 2.05916 0.00000 -0.00001 0.00001 0.00000 2.05916 R19 2.05846 0.00000 -0.00002 0.00002 0.00000 2.05846 R20 1.81133 0.00000 -0.00002 0.00002 -0.00001 1.81133 R21 2.45702 -0.00006 -0.00002 -0.00005 -0.00007 2.45695 A1 1.88551 0.00000 -0.00001 0.00000 -0.00002 1.88549 A2 1.89117 0.00000 -0.00001 0.00002 0.00001 1.89118 A3 1.93324 0.00000 0.00003 0.00000 0.00003 1.93327 A4 1.88815 0.00000 -0.00001 0.00000 -0.00001 1.88814 A5 1.95098 0.00000 0.00001 -0.00002 -0.00001 1.95097 A6 1.91321 0.00000 -0.00001 0.00001 0.00000 1.91321 A7 1.95165 0.00000 0.00000 0.00002 0.00003 1.95168 A8 1.93237 0.00000 0.00002 0.00000 0.00002 1.93239 A9 1.90784 0.00000 0.00003 -0.00003 -0.00001 1.90784 A10 1.95080 0.00000 -0.00003 0.00003 0.00000 1.95079 A11 1.88640 0.00000 -0.00001 0.00000 -0.00001 1.88639 A12 1.82982 0.00000 -0.00001 -0.00002 -0.00003 1.82978 A13 1.88487 0.00000 -0.00001 0.00003 0.00002 1.88489 A14 1.87647 0.00000 0.00001 0.00001 0.00002 1.87649 A15 2.02439 -0.00001 0.00001 -0.00005 -0.00004 2.02436 A16 1.86192 0.00000 -0.00001 0.00001 -0.00001 1.86192 A17 1.89431 0.00000 -0.00001 0.00000 -0.00001 1.89430 A18 1.91522 0.00000 0.00000 0.00001 0.00001 1.91523 A19 1.93258 0.00000 0.00002 -0.00001 0.00001 1.93258 A20 1.92920 0.00000 0.00000 0.00000 0.00000 1.92920 A21 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A22 1.86341 0.00000 -0.00001 -0.00002 -0.00003 1.86338 A23 1.89585 0.00000 -0.00001 0.00001 0.00000 1.89585 A24 1.86619 0.00000 0.00000 0.00003 0.00004 1.86623 A25 1.96317 0.00000 0.00001 0.00004 0.00005 1.96322 A26 1.95838 0.00000 -0.00002 -0.00002 -0.00005 1.95834 A27 1.88676 0.00000 -0.00002 0.00001 -0.00001 1.88675 A28 1.90879 0.00000 0.00003 0.00003 0.00006 1.90885 A29 1.87251 0.00000 0.00001 -0.00004 -0.00004 1.87248 A30 1.86972 0.00000 -0.00001 -0.00002 -0.00003 1.86969 A31 1.94328 0.00000 0.00001 -0.00002 -0.00001 1.94327 A32 1.92672 0.00000 0.00001 -0.00002 -0.00001 1.92670 A33 1.91255 0.00000 0.00000 0.00004 0.00004 1.91259 A34 1.89917 0.00000 -0.00001 0.00000 -0.00001 1.89916 A35 1.88949 0.00000 -0.00001 0.00000 -0.00001 1.88949 A36 1.89151 0.00000 0.00000 0.00001 0.00000 1.89152 A37 1.89873 0.00000 0.00005 -0.00007 -0.00002 1.89872 A38 1.94988 0.00001 -0.00002 0.00008 0.00006 1.94995 D1 0.95089 0.00000 -0.00006 -0.00006 -0.00012 0.95077 D2 3.13870 0.00000 -0.00008 0.00000 -0.00009 3.13862 D3 -1.13727 0.00000 -0.00007 -0.00005 -0.00012 -1.13739 D4 -1.15281 0.00000 -0.00007 -0.00004 -0.00011 -1.15292 D5 1.03501 0.00000 -0.00010 0.00002 -0.00008 1.03493 D6 3.04222 0.00000 -0.00008 -0.00003 -0.00011 3.04210 D7 3.03690 0.00000 -0.00006 -0.00003 -0.00009 3.03681 D8 -1.05847 0.00000 -0.00008 0.00002 -0.00006 -1.05853 D9 0.94874 0.00000 -0.00007 -0.00003 -0.00009 0.94865 D10 -1.05621 0.00000 -0.00013 -0.00001 -0.00013 -1.05634 D11 -3.05931 0.00000 -0.00012 -0.00003 -0.00015 -3.05946 D12 1.07342 0.00000 -0.00013 -0.00001 -0.00015 1.07327 D13 3.04937 0.00000 -0.00013 -0.00004 -0.00017 3.04920 D14 1.04627 0.00000 -0.00012 -0.00007 -0.00019 1.04608 D15 -1.10418 0.00000 -0.00014 -0.00005 -0.00019 -1.10437 D16 1.04452 0.00000 -0.00010 -0.00003 -0.00013 1.04439 D17 -0.95858 0.00000 -0.00009 -0.00006 -0.00014 -0.95873 D18 -3.10903 0.00000 -0.00011 -0.00004 -0.00014 -3.10918 D19 -1.01779 0.00000 -0.00015 -0.00016 -0.00031 -1.01810 D20 -3.12919 0.00000 -0.00016 -0.00013 -0.00028 -3.12947 D21 1.07203 0.00000 -0.00016 -0.00014 -0.00030 1.07172 D22 1.17050 0.00000 -0.00016 -0.00011 -0.00026 1.17024 D23 -0.94089 0.00000 -0.00016 -0.00008 -0.00023 -0.94113 D24 -3.02287 0.00000 -0.00016 -0.00009 -0.00025 -3.02312 D25 -3.07333 0.00000 -0.00019 -0.00010 -0.00029 -3.07362 D26 1.09847 0.00000 -0.00019 -0.00007 -0.00027 1.09820 D27 -0.98351 0.00000 -0.00019 -0.00009 -0.00028 -0.98379 D28 1.07204 0.00000 -0.00006 -0.00010 -0.00016 1.07188 D29 -1.05589 0.00000 -0.00008 -0.00011 -0.00019 -1.05608 D30 -3.13898 0.00000 -0.00003 -0.00013 -0.00016 -3.13915 D31 1.01409 0.00000 -0.00032 -0.00007 -0.00039 1.01370 D32 -1.04725 0.00000 -0.00031 -0.00004 -0.00036 -1.04760 D33 -3.13784 0.00000 -0.00032 -0.00008 -0.00039 -3.13824 D34 3.13872 0.00000 -0.00032 -0.00007 -0.00039 3.13832 D35 1.07738 0.00000 -0.00032 -0.00004 -0.00036 1.07702 D36 -1.01322 0.00000 -0.00032 -0.00007 -0.00039 -1.01361 D37 -1.11596 0.00000 -0.00034 -0.00006 -0.00040 -1.11636 D38 3.10589 0.00000 -0.00034 -0.00003 -0.00036 3.10553 D39 1.01529 0.00000 -0.00034 -0.00006 -0.00040 1.01489 D40 0.89316 0.00000 -0.00019 -0.00010 -0.00029 0.89288 D41 3.05420 0.00000 -0.00016 -0.00004 -0.00020 3.05399 D42 -1.17105 0.00000 -0.00019 -0.00007 -0.00027 -1.17131 D43 3.04488 0.00000 -0.00017 -0.00011 -0.00028 3.04459 D44 -1.07728 0.00000 -0.00014 -0.00006 -0.00020 -1.07748 D45 0.98067 0.00000 -0.00018 -0.00009 -0.00026 0.98040 D46 -1.23327 0.00000 -0.00019 -0.00011 -0.00030 -1.23357 D47 0.92776 0.00000 -0.00016 -0.00006 -0.00022 0.92755 D48 2.98571 0.00000 -0.00019 -0.00009 -0.00028 2.98543 D49 3.06873 0.00000 -0.00076 -0.00062 -0.00138 3.06735 D50 0.94749 0.00000 -0.00077 -0.00065 -0.00142 0.94607 D51 -1.10051 -0.00001 -0.00080 -0.00066 -0.00146 -1.10197 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.487975D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5272 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5357 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,19) 1.428 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0962 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5256 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0913 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5118 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4478 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0893 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0897 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9585 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.0315 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3558 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7663 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1828 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.7827 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6191 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8215 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.7166 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.3114 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.7724 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0828 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.8408 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.9951 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.5136 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.9892 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.6802 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5357 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.734 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.7284 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5351 -DE/DX = 0.0 ! ! A21 A(6,9,12) 112.9989 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7655 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.624 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.9248 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.4811 -DE/DX = 0.0 ! ! A26 A(9,12,14) 112.2071 -DE/DX = 0.0 ! ! A27 A(9,12,21) 108.1034 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.3656 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.287 -DE/DX = 0.0 ! ! A30 A(14,12,21) 107.1268 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.3417 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3928 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.581 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8143 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.26 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3757 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7895 -DE/DX = 0.0 ! ! A38 A(12,21,22) 111.72 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.4821 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.8345 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -65.1607 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.0509 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.3015 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.3063 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.0017 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.6459 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.3589 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -60.5165 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -175.2857 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 61.5025 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 174.716 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 59.9468 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -63.2649 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 59.8464 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -54.9228 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -178.1346 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -58.3151 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -179.2891 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 61.4225 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.0649 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.9091 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.1974 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.0886 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 62.9374 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -56.3509 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 61.4235 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -60.4982 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -179.8504 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 58.103 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -60.0029 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -179.7853 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 179.8351 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 61.7293 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -58.0531 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -63.9398 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 177.9543 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 58.1719 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.1744 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 174.9925 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -67.096 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.4585 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.7234 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.1881 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.6612 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.1569 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.0684 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 175.8255 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) 54.2873 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -63.0546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272758 1.535207 -1.326751 2 6 0 -2.419366 1.209705 -0.294004 3 1 0 -2.018150 1.981401 0.363214 4 1 0 -3.489672 1.128171 -0.108692 5 6 0 -1.752679 -0.142959 -0.052775 6 6 0 -0.267081 -0.124541 -0.441323 7 1 0 -0.199229 0.114185 -1.509051 8 1 0 0.115988 -1.139069 -0.322328 9 6 0 0.613872 0.852613 0.331047 10 1 0 0.570393 0.648216 1.402192 11 1 0 0.263233 1.876902 0.191455 12 6 0 2.059949 0.818676 -0.108644 13 1 0 2.169811 0.919904 -1.188774 14 1 0 2.659524 1.580620 0.388486 15 6 0 -1.954060 -0.593256 1.386802 16 1 0 -1.551643 0.134919 2.089920 17 1 0 -1.465821 -1.552536 1.556409 18 1 0 -3.018385 -0.709410 1.587482 19 8 0 -2.404947 -1.138380 -0.842026 20 1 0 -2.309891 -0.909434 -1.767932 21 8 0 2.612599 -0.467302 0.261362 22 8 0 3.833813 -0.606212 -0.162730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092708 0.000000 3 H 1.766322 1.090149 0.000000 4 H 1.769244 1.089285 1.765240 0.000000 5 C 2.170193 1.527207 2.180923 2.153147 0.000000 6 C 2.749816 2.536581 2.854559 3.473474 1.535679 7 H 2.520330 2.757809 3.209414 3.717013 2.144778 8 H 3.723806 3.456236 3.842115 4.264599 2.134669 9 C 3.398067 3.117489 2.864041 4.136227 2.595967 10 H 4.039479 3.482960 3.091506 4.358584 2.852990 11 H 2.975391 2.806628 2.290224 3.838617 2.864156 12 C 4.557362 4.500170 4.266786 5.558244 3.932429 13 H 4.487098 4.684564 4.590692 5.765388 4.219727 14 H 5.222212 5.137947 4.694879 6.185831 4.757412 15 C 3.463422 2.508443 2.771407 2.749167 1.521744 16 H 3.762240 2.755213 2.570726 3.094575 2.169970 17 H 4.300920 3.458793 3.770608 3.748963 2.158394 18 H 3.753268 2.753510 3.120860 2.544764 2.147864 19 O 2.720387 2.411232 3.366786 2.617568 1.428018 20 H 2.484410 2.583641 3.603307 2.880416 1.959524 21 O 5.513516 5.333054 5.239308 6.318242 4.388569 22 O 6.575016 6.512837 6.420111 7.526250 5.606745 6 7 8 9 10 6 C 0.000000 7 H 1.096192 0.000000 8 H 1.090949 1.754513 0.000000 9 C 1.525602 2.142981 2.154434 0.000000 10 H 2.167271 3.058241 2.524845 1.091339 0.000000 11 H 2.165044 2.492541 3.062962 1.091605 1.752113 12 C 2.532865 2.749787 2.767203 1.511827 2.128488 13 H 2.754630 2.522718 3.034515 2.176081 3.056969 14 H 3.487287 3.731427 3.790982 2.172093 2.502288 15 C 2.531330 3.459172 2.739369 3.130404 2.813246 16 H 2.850370 3.844742 3.197340 2.880655 2.288991 17 H 2.732596 3.712042 2.490528 3.407547 3.002209 18 H 3.468111 4.267841 3.695440 4.148715 3.841459 19 O 2.399772 2.622792 2.573947 3.801766 4.132928 20 H 2.559106 2.360023 2.833265 4.007357 4.557631 21 O 2.983925 3.373257 2.650478 2.396236 2.591617 22 O 4.138473 4.312421 3.759206 3.569315 3.830468 11 12 13 14 15 11 H 0.000000 12 C 2.106678 0.000000 13 H 2.540850 1.090412 0.000000 14 H 2.422564 1.089581 1.778796 0.000000 15 C 3.528020 4.510231 5.092107 5.196877 0.000000 16 H 3.151578 4.283084 5.021479 4.766430 1.089290 17 H 4.075999 4.563563 5.183320 5.310290 1.089661 18 H 4.405328 5.567887 6.105705 6.238628 1.089289 19 O 4.156825 4.929829 5.028437 5.878435 2.338405 20 H 4.268938 4.983483 4.873359 5.962012 3.190444 21 O 3.319594 1.447780 2.055067 2.052401 4.704982 22 O 4.363525 2.275923 2.480061 2.542642 5.991719 16 17 18 19 20 16 H 0.000000 17 H 1.771864 0.000000 18 H 1.765408 1.766997 0.000000 19 O 3.308432 2.608826 2.542210 0.000000 20 H 4.068001 3.489596 3.435227 0.958517 0.000000 21 O 4.587724 4.414566 5.790094 5.181080 5.342698 22 O 5.884458 5.651291 7.072942 6.298157 6.357178 21 22 21 O 0.000000 22 O 1.300198 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 -2.274151 1.547970 -1.300877 2 6 0 -2.414839 1.210177 -0.271259 3 1 0 -2.010804 1.974490 0.392824 4 1 0 -3.484044 1.125368 -0.081126 5 6 0 -1.745551 -0.144549 -0.049598 6 6 0 -0.262102 -0.120031 -0.445942 7 1 0 -0.200275 0.131322 -1.511134 8 1 0 0.122584 -1.135497 -0.340986 9 6 0 0.622089 0.848862 0.333105 10 1 0 0.584621 0.631819 1.401988 11 1 0 0.269712 1.874364 0.207493 12 6 0 2.065791 0.821590 -0.114780 13 1 0 2.169691 0.935644 -1.194222 14 1 0 2.667321 1.578241 0.388039 15 6 0 -1.938682 -0.611976 1.385643 16 1 0 -1.533156 0.108281 2.095102 17 1 0 -1.448607 -1.572685 1.541288 18 1 0 -3.001790 -0.731578 1.590702 19 8 0 -2.401135 -1.131275 -0.846979 20 1 0 -2.311325 -0.891343 -1.770625 21 8 0 2.621678 -0.468089 0.237050 22 8 0 3.840706 -0.600741 -0.195257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3676662 0.6653741 0.6417290 ********************************************************************** 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 -- -19.37584 -19.32271 -19.25324 -10.35523 -10.35196 Alpha occ. eigenvalues -- -10.30640 -10.29245 -10.28181 -10.27530 -1.31026 Alpha occ. eigenvalues -- -1.13216 -0.99458 -0.91466 -0.86220 -0.79899 Alpha occ. eigenvalues -- -0.78995 -0.72124 -0.66748 -0.62507 -0.62267 Alpha occ. eigenvalues -- -0.59633 -0.57242 -0.56028 -0.54605 -0.53279 Alpha occ. eigenvalues -- -0.50945 -0.48092 -0.47989 -0.47635 -0.46375 Alpha occ. eigenvalues -- -0.44763 -0.43642 -0.43354 -0.40645 -0.37068 Alpha occ. eigenvalues -- -0.36645 -0.36252 Alpha virt. eigenvalues -- 0.02452 0.03306 0.03537 0.04123 0.05132 Alpha virt. eigenvalues -- 0.05310 0.05695 0.05821 0.06226 0.07593 Alpha virt. eigenvalues -- 0.07850 0.08355 0.08519 0.09889 0.10592 Alpha virt. eigenvalues -- 0.11030 0.11262 0.11675 0.11980 0.12347 Alpha virt. eigenvalues -- 0.12897 0.13459 0.13523 0.13860 0.14180 Alpha virt. eigenvalues -- 0.14494 0.14887 0.15185 0.15695 0.16475 Alpha virt. eigenvalues -- 0.17102 0.17346 0.18113 0.18439 0.19023 Alpha virt. eigenvalues -- 0.19175 0.19811 0.20578 0.21143 0.21445 Alpha virt. eigenvalues -- 0.21857 0.22281 0.22962 0.23347 0.23964 Alpha virt. eigenvalues -- 0.24257 0.24626 0.24945 0.25245 0.26444 Alpha virt. eigenvalues -- 0.27190 0.27389 0.27648 0.28088 0.28425 Alpha virt. eigenvalues -- 0.28989 0.29364 0.30051 0.30403 0.30735 Alpha virt. eigenvalues -- 0.31257 0.31546 0.31914 0.32371 0.32955 Alpha virt. eigenvalues -- 0.33514 0.34216 0.34502 0.35014 0.35370 Alpha virt. eigenvalues -- 0.35649 0.36337 0.36588 0.37282 0.37539 Alpha virt. eigenvalues -- 0.37807 0.37908 0.38633 0.39298 0.39790 Alpha virt. eigenvalues -- 0.40050 0.40363 0.41457 0.41521 0.41767 Alpha virt. eigenvalues -- 0.42187 0.42683 0.43313 0.43553 0.44014 Alpha virt. eigenvalues -- 0.44400 0.45029 0.45237 0.45735 0.46320 Alpha virt. eigenvalues -- 0.46814 0.47261 0.47764 0.48403 0.48690 Alpha virt. eigenvalues -- 0.49223 0.49810 0.50487 0.51114 0.51226 Alpha virt. eigenvalues -- 0.51557 0.52252 0.52433 0.52731 0.53238 Alpha virt. eigenvalues -- 0.53798 0.54722 0.55197 0.55612 0.55792 Alpha virt. eigenvalues -- 0.56816 0.57599 0.58195 0.58444 0.59235 Alpha virt. eigenvalues -- 0.59475 0.59942 0.60441 0.61120 0.61429 Alpha virt. eigenvalues -- 0.61836 0.62418 0.62948 0.63498 0.64393 Alpha virt. eigenvalues -- 0.64763 0.65771 0.66422 0.67767 0.68585 Alpha virt. eigenvalues -- 0.68896 0.69438 0.70061 0.70748 0.71492 Alpha virt. eigenvalues -- 0.71841 0.72318 0.72896 0.73753 0.74426 Alpha virt. eigenvalues -- 0.75238 0.75700 0.76646 0.77253 0.77448 Alpha virt. eigenvalues -- 0.77908 0.78973 0.79297 0.80673 0.81282 Alpha virt. eigenvalues -- 0.81614 0.82004 0.82276 0.83479 0.84008 Alpha virt. eigenvalues -- 0.84072 0.84769 0.85249 0.85468 0.85983 Alpha virt. eigenvalues -- 0.86164 0.87100 0.87731 0.88326 0.88755 Alpha virt. eigenvalues -- 0.89121 0.89864 0.90621 0.90676 0.91547 Alpha virt. eigenvalues -- 0.92636 0.93186 0.93859 0.94314 0.94924 Alpha virt. eigenvalues -- 0.95437 0.95707 0.95869 0.96898 0.97320 Alpha virt. eigenvalues -- 0.98890 0.99434 0.99787 0.99954 1.00298 Alpha virt. eigenvalues -- 1.01367 1.02264 1.02743 1.03471 1.04153 Alpha virt. eigenvalues -- 1.04374 1.04944 1.05625 1.05973 1.07008 Alpha virt. eigenvalues -- 1.07313 1.07856 1.08534 1.09084 1.10127 Alpha virt. eigenvalues -- 1.10306 1.10654 1.11968 1.12262 1.12801 Alpha virt. eigenvalues -- 1.13425 1.14435 1.15369 1.15834 1.16377 Alpha virt. eigenvalues -- 1.17167 1.17526 1.17976 1.18421 1.19323 Alpha virt. eigenvalues -- 1.19904 1.21380 1.21544 1.22657 1.23439 Alpha virt. eigenvalues -- 1.24305 1.24738 1.25432 1.26387 1.27155 Alpha virt. eigenvalues -- 1.28272 1.28691 1.29381 1.30339 1.31103 Alpha virt. eigenvalues -- 1.31940 1.32464 1.33800 1.34255 1.34946 Alpha virt. eigenvalues -- 1.35513 1.35798 1.36636 1.37499 1.38898 Alpha virt. eigenvalues -- 1.39057 1.40283 1.41138 1.41716 1.42120 Alpha virt. eigenvalues -- 1.42439 1.42913 1.44113 1.45291 1.45896 Alpha virt. eigenvalues -- 1.46299 1.47195 1.47303 1.48177 1.49441 Alpha virt. eigenvalues -- 1.50488 1.50818 1.51449 1.51816 1.52300 Alpha virt. eigenvalues -- 1.54312 1.54672 1.55086 1.55636 1.56112 Alpha virt. eigenvalues -- 1.57120 1.57607 1.58618 1.58898 1.59871 Alpha virt. eigenvalues -- 1.60392 1.60746 1.61849 1.62591 1.63208 Alpha virt. eigenvalues -- 1.63746 1.63963 1.64499 1.65411 1.66233 Alpha virt. eigenvalues -- 1.66611 1.67366 1.67841 1.67911 1.68984 Alpha virt. eigenvalues -- 1.70017 1.70652 1.71840 1.72254 1.73405 Alpha virt. eigenvalues -- 1.73822 1.74658 1.75694 1.76180 1.77131 Alpha virt. eigenvalues -- 1.77644 1.77857 1.78609 1.80442 1.80650 Alpha virt. eigenvalues -- 1.81546 1.81788 1.82315 1.83315 1.83612 Alpha virt. eigenvalues -- 1.84087 1.85380 1.86421 1.87150 1.88997 Alpha virt. eigenvalues -- 1.89836 1.90694 1.91597 1.92401 1.93397 Alpha virt. eigenvalues -- 1.94263 1.94567 1.95319 1.95847 1.97140 Alpha virt. eigenvalues -- 1.97942 1.98650 1.99740 2.00517 2.01252 Alpha virt. eigenvalues -- 2.02505 2.03482 2.04146 2.04201 2.05002 Alpha virt. eigenvalues -- 2.06657 2.07011 2.08164 2.09073 2.09921 Alpha virt. eigenvalues -- 2.10632 2.11627 2.12755 2.13395 2.14847 Alpha virt. eigenvalues -- 2.15318 2.15719 2.16925 2.17897 2.18534 Alpha virt. eigenvalues -- 2.19354 2.19775 2.20961 2.21810 2.22832 Alpha virt. eigenvalues -- 2.23676 2.24464 2.25981 2.26045 2.27312 Alpha virt. eigenvalues -- 2.28221 2.31820 2.32429 2.33341 2.34144 Alpha virt. eigenvalues -- 2.35410 2.35668 2.36678 2.37870 2.38546 Alpha virt. eigenvalues -- 2.39110 2.42615 2.42654 2.44025 2.45382 Alpha virt. eigenvalues -- 2.46333 2.46983 2.48591 2.49187 2.50839 Alpha virt. eigenvalues -- 2.53239 2.54794 2.57100 2.58390 2.61382 Alpha virt. eigenvalues -- 2.61389 2.62302 2.65263 2.66428 2.68157 Alpha virt. eigenvalues -- 2.69573 2.71714 2.73532 2.76022 2.78543 Alpha virt. eigenvalues -- 2.79531 2.81268 2.82940 2.83799 2.86477 Alpha virt. eigenvalues -- 2.87249 2.91549 2.93489 2.95050 2.97722 Alpha virt. eigenvalues -- 2.98802 3.00760 3.02465 3.03899 3.06771 Alpha virt. eigenvalues -- 3.08103 3.10509 3.12185 3.19069 3.20353 Alpha virt. eigenvalues -- 3.21318 3.24185 3.25112 3.27111 3.28629 Alpha virt. eigenvalues -- 3.30106 3.31416 3.32911 3.33299 3.35461 Alpha virt. eigenvalues -- 3.36295 3.38800 3.39730 3.40409 3.42038 Alpha virt. eigenvalues -- 3.43379 3.44402 3.45698 3.47025 3.47458 Alpha virt. eigenvalues -- 3.49031 3.50501 3.51260 3.51982 3.53318 Alpha virt. eigenvalues -- 3.55295 3.55546 3.56640 3.58029 3.58868 Alpha virt. eigenvalues -- 3.60665 3.61489 3.62014 3.62788 3.63657 Alpha virt. eigenvalues -- 3.65597 3.66307 3.67034 3.68791 3.69600 Alpha virt. eigenvalues -- 3.70737 3.71222 3.71681 3.73172 3.74125 Alpha virt. eigenvalues -- 3.76165 3.76553 3.77156 3.77597 3.79749 Alpha virt. eigenvalues -- 3.80936 3.81294 3.82424 3.82833 3.84417 Alpha virt. eigenvalues -- 3.85359 3.87493 3.88275 3.89539 3.91309 Alpha virt. eigenvalues -- 3.91552 3.92440 3.92551 3.93565 3.94610 Alpha virt. eigenvalues -- 3.97585 3.98908 3.99460 4.00859 4.01170 Alpha virt. eigenvalues -- 4.03020 4.03901 4.05679 4.06228 4.06822 Alpha virt. eigenvalues -- 4.08042 4.10475 4.11772 4.13375 4.14372 Alpha virt. eigenvalues -- 4.15017 4.16096 4.17400 4.18671 4.19517 Alpha virt. eigenvalues -- 4.21950 4.23784 4.24420 4.24809 4.25699 Alpha virt. eigenvalues -- 4.27161 4.28317 4.28529 4.30416 4.31510 Alpha virt. eigenvalues -- 4.34969 4.35429 4.37339 4.38323 4.41500 Alpha virt. eigenvalues -- 4.43038 4.43909 4.45089 4.45898 4.46344 Alpha virt. eigenvalues -- 4.48969 4.51646 4.51876 4.52687 4.53661 Alpha virt. eigenvalues -- 4.55562 4.55784 4.57407 4.59740 4.60937 Alpha virt. eigenvalues -- 4.62064 4.62487 4.63886 4.64363 4.66015 Alpha virt. eigenvalues -- 4.66948 4.67141 4.68427 4.70015 4.72224 Alpha virt. eigenvalues -- 4.73052 4.73921 4.76701 4.77686 4.78823 Alpha virt. eigenvalues -- 4.82209 4.84185 4.84763 4.86825 4.88107 Alpha virt. eigenvalues -- 4.88763 4.89859 4.91546 4.92916 4.94830 Alpha virt. eigenvalues -- 4.96726 4.98278 4.98648 5.00764 5.02373 Alpha virt. eigenvalues -- 5.03310 5.05182 5.06960 5.07754 5.09493 Alpha virt. eigenvalues -- 5.11842 5.12371 5.12936 5.16447 5.16941 Alpha virt. eigenvalues -- 5.17923 5.19767 5.20565 5.21653 5.23710 Alpha virt. eigenvalues -- 5.25501 5.26790 5.27788 5.30372 5.31794 Alpha virt. eigenvalues -- 5.33031 5.34709 5.36065 5.36629 5.37140 Alpha virt. eigenvalues -- 5.38062 5.40623 5.41633 5.42733 5.44582 Alpha virt. eigenvalues -- 5.46546 5.48246 5.51199 5.52261 5.53685 Alpha virt. eigenvalues -- 5.54833 5.59600 5.62254 5.62657 5.63057 Alpha virt. eigenvalues -- 5.66563 5.69037 5.70551 5.74814 5.78264 Alpha virt. eigenvalues -- 5.82632 5.84842 5.85397 5.88655 5.90593 Alpha virt. eigenvalues -- 5.91923 5.93795 5.94224 5.97067 5.97416 Alpha virt. eigenvalues -- 5.99210 6.01483 6.02957 6.08379 6.12507 Alpha virt. eigenvalues -- 6.13232 6.15559 6.18206 6.19448 6.20445 Alpha virt. eigenvalues -- 6.22928 6.33799 6.38036 6.41290 6.45427 Alpha virt. eigenvalues -- 6.47895 6.50452 6.58112 6.59707 6.62190 Alpha virt. eigenvalues -- 6.63913 6.64530 6.66100 6.66715 6.68329 Alpha virt. eigenvalues -- 6.68763 6.71915 6.73159 6.76454 6.79229 Alpha virt. eigenvalues -- 6.79697 6.86740 6.94099 6.96270 7.05824 Alpha virt. eigenvalues -- 7.06910 7.16369 7.16932 7.18974 7.24868 Alpha virt. eigenvalues -- 7.24937 7.27068 7.34093 7.35734 7.43042 Alpha virt. eigenvalues -- 7.55279 7.64789 7.76160 7.94826 7.95882 Alpha virt. eigenvalues -- 8.27768 8.32912 13.15386 14.60861 16.66333 Alpha virt. eigenvalues -- 17.40003 17.62418 17.78831 18.11399 18.34039 Alpha virt. eigenvalues -- 19.54335 Beta occ. eigenvalues -- -19.36699 -19.30589 -19.25324 -10.35559 -10.35196 Beta occ. eigenvalues -- -10.30641 -10.29244 -10.28181 -10.27530 -1.28195 Beta occ. eigenvalues -- -1.13216 -0.96869 -0.90932 -0.85460 -0.79896 Beta occ. eigenvalues -- -0.78431 -0.71770 -0.66676 -0.60966 -0.60643 Beta occ. eigenvalues -- -0.58106 -0.56544 -0.55156 -0.54070 -0.52683 Beta occ. eigenvalues -- -0.48954 -0.47968 -0.47491 -0.47047 -0.45322 Beta occ. eigenvalues -- -0.44642 -0.43589 -0.42831 -0.40575 -0.36375 Beta occ. eigenvalues -- -0.34992 Beta virt. eigenvalues -- -0.03302 0.02476 0.03355 0.03572 0.04144 Beta virt. eigenvalues -- 0.05167 0.05396 0.05735 0.05829 0.06253 Beta virt. eigenvalues -- 0.07630 0.07920 0.08352 0.08551 0.09900 Beta virt. eigenvalues -- 0.10616 0.11050 0.11339 0.11703 0.12038 Beta virt. eigenvalues -- 0.12369 0.12960 0.13571 0.13653 0.13977 Beta virt. eigenvalues -- 0.14194 0.14499 0.14921 0.15240 0.15797 Beta virt. eigenvalues -- 0.16573 0.17242 0.17384 0.18199 0.18493 Beta virt. eigenvalues -- 0.19110 0.19227 0.19882 0.20862 0.21200 Beta virt. eigenvalues -- 0.21510 0.21883 0.22351 0.23109 0.24016 Beta virt. eigenvalues -- 0.24028 0.24597 0.24862 0.24997 0.25473 Beta virt. eigenvalues -- 0.26610 0.27245 0.27454 0.27695 0.28120 Beta virt. eigenvalues -- 0.28592 0.29046 0.29510 0.30073 0.30416 Beta virt. eigenvalues -- 0.30844 0.31283 0.31553 0.31919 0.32451 Beta virt. eigenvalues -- 0.32964 0.33535 0.34220 0.34505 0.35035 Beta virt. eigenvalues -- 0.35529 0.35713 0.36363 0.36634 0.37324 Beta virt. eigenvalues -- 0.37575 0.37827 0.37953 0.38659 0.39310 Beta virt. eigenvalues -- 0.39820 0.40056 0.40396 0.41501 0.41582 Beta virt. eigenvalues -- 0.41837 0.42231 0.42719 0.43376 0.43604 Beta virt. eigenvalues -- 0.44041 0.44421 0.45043 0.45275 0.45749 Beta virt. eigenvalues -- 0.46360 0.46889 0.47302 0.47845 0.48421 Beta virt. eigenvalues -- 0.48760 0.49238 0.49816 0.50517 0.51154 Beta virt. eigenvalues -- 0.51235 0.51594 0.52287 0.52463 0.52785 Beta virt. eigenvalues -- 0.53241 0.53807 0.54752 0.55245 0.55645 Beta virt. eigenvalues -- 0.55846 0.56858 0.57642 0.58220 0.58471 Beta virt. eigenvalues -- 0.59280 0.59515 0.59961 0.60571 0.61159 Beta virt. eigenvalues -- 0.61441 0.61893 0.62443 0.63015 0.63555 Beta virt. eigenvalues -- 0.64447 0.64824 0.65832 0.66471 0.67852 Beta virt. eigenvalues -- 0.68630 0.69025 0.69474 0.70145 0.70769 Beta virt. eigenvalues -- 0.71589 0.71902 0.72350 0.73047 0.73807 Beta virt. eigenvalues -- 0.74525 0.75288 0.75714 0.76718 0.77415 Beta virt. eigenvalues -- 0.77845 0.77949 0.79027 0.79536 0.80751 Beta virt. eigenvalues -- 0.81345 0.81674 0.82053 0.82387 0.83565 Beta virt. eigenvalues -- 0.84055 0.84131 0.84825 0.85313 0.85510 Beta virt. eigenvalues -- 0.86116 0.86256 0.87153 0.87757 0.88511 Beta virt. eigenvalues -- 0.88799 0.89179 0.89942 0.90632 0.90809 Beta virt. eigenvalues -- 0.91699 0.92708 0.93201 0.93887 0.94365 Beta virt. eigenvalues -- 0.94949 0.95505 0.95774 0.95903 0.96967 Beta virt. eigenvalues -- 0.97355 0.98974 0.99537 0.99849 1.00002 Beta virt. eigenvalues -- 1.00380 1.01447 1.02313 1.02837 1.03483 Beta virt. eigenvalues -- 1.04235 1.04408 1.04985 1.05733 1.05989 Beta virt. eigenvalues -- 1.07136 1.07357 1.07941 1.08603 1.09224 Beta virt. eigenvalues -- 1.10139 1.10489 1.10752 1.12087 1.12338 Beta virt. eigenvalues -- 1.12875 1.13522 1.14473 1.15446 1.15858 Beta virt. eigenvalues -- 1.16395 1.17203 1.17548 1.18093 1.18441 Beta virt. eigenvalues -- 1.19369 1.19932 1.21525 1.21595 1.22718 Beta virt. eigenvalues -- 1.23565 1.24326 1.24889 1.25472 1.26422 Beta virt. eigenvalues -- 1.27222 1.28294 1.28729 1.29453 1.30385 Beta virt. eigenvalues -- 1.31105 1.31962 1.32500 1.33887 1.34415 Beta virt. eigenvalues -- 1.35021 1.35681 1.35809 1.36656 1.37651 Beta virt. eigenvalues -- 1.39017 1.39230 1.40313 1.41164 1.41901 Beta virt. eigenvalues -- 1.42209 1.42523 1.42953 1.44169 1.45337 Beta virt. eigenvalues -- 1.46011 1.46304 1.47358 1.47457 1.48196 Beta virt. eigenvalues -- 1.49476 1.50524 1.50822 1.51481 1.51824 Beta virt. eigenvalues -- 1.52340 1.54407 1.54795 1.55151 1.55682 Beta virt. eigenvalues -- 1.56160 1.57132 1.57674 1.58677 1.58968 Beta virt. eigenvalues -- 1.59922 1.60509 1.60834 1.61928 1.62606 Beta virt. eigenvalues -- 1.63238 1.63812 1.64004 1.64516 1.65504 Beta virt. eigenvalues -- 1.66281 1.66658 1.67394 1.67880 1.67981 Beta virt. eigenvalues -- 1.69041 1.70056 1.70671 1.71896 1.72328 Beta virt. eigenvalues -- 1.73487 1.73848 1.74687 1.75778 1.76201 Beta virt. eigenvalues -- 1.77169 1.77698 1.77925 1.78716 1.80532 Beta virt. eigenvalues -- 1.80673 1.81633 1.81839 1.82410 1.83397 Beta virt. eigenvalues -- 1.83626 1.84115 1.85433 1.86452 1.87216 Beta virt. eigenvalues -- 1.89024 1.89918 1.90824 1.91678 1.92438 Beta virt. eigenvalues -- 1.93427 1.94329 1.94776 1.95425 1.95913 Beta virt. eigenvalues -- 1.97579 1.98161 1.98742 1.99859 2.00588 Beta virt. eigenvalues -- 2.01346 2.02547 2.03623 2.04280 2.04814 Beta virt. eigenvalues -- 2.05104 2.06922 2.07106 2.08617 2.09165 Beta virt. eigenvalues -- 2.10183 2.10921 2.12343 2.13503 2.13539 Beta virt. eigenvalues -- 2.15458 2.15693 2.16266 2.17049 2.18148 Beta virt. eigenvalues -- 2.18620 2.19567 2.20372 2.21399 2.21957 Beta virt. eigenvalues -- 2.23050 2.23882 2.25084 2.26152 2.26425 Beta virt. eigenvalues -- 2.27425 2.28466 2.32069 2.32569 2.33594 Beta virt. eigenvalues -- 2.34313 2.35766 2.35983 2.36790 2.38062 Beta virt. eigenvalues -- 2.38829 2.39492 2.42687 2.42738 2.44197 Beta virt. eigenvalues -- 2.45535 2.46420 2.47049 2.48749 2.49342 Beta virt. eigenvalues -- 2.51025 2.53609 2.54968 2.57252 2.58609 Beta virt. eigenvalues -- 2.61472 2.61605 2.62404 2.65393 2.66874 Beta virt. eigenvalues -- 2.68465 2.69921 2.71908 2.73690 2.76419 Beta virt. eigenvalues -- 2.78705 2.79716 2.81410 2.83543 2.84284 Beta virt. eigenvalues -- 2.86513 2.87331 2.91710 2.93570 2.95151 Beta virt. eigenvalues -- 2.97915 2.99091 3.01103 3.02813 3.04017 Beta virt. eigenvalues -- 3.06928 3.08162 3.10551 3.12354 3.19504 Beta virt. eigenvalues -- 3.20429 3.22238 3.24465 3.25521 3.27405 Beta virt. eigenvalues -- 3.28767 3.30138 3.31592 3.33080 3.33498 Beta virt. eigenvalues -- 3.35604 3.36426 3.39104 3.39881 3.40428 Beta virt. eigenvalues -- 3.42189 3.43419 3.44567 3.45755 3.47081 Beta virt. eigenvalues -- 3.47513 3.49111 3.50524 3.51308 3.52036 Beta virt. eigenvalues -- 3.53409 3.55333 3.55640 3.56662 3.58051 Beta virt. eigenvalues -- 3.58904 3.60676 3.61540 3.62043 3.62828 Beta virt. eigenvalues -- 3.63715 3.65668 3.66340 3.67058 3.68856 Beta virt. eigenvalues -- 3.69611 3.70764 3.71261 3.71720 3.73197 Beta virt. eigenvalues -- 3.74153 3.76194 3.76561 3.77175 3.77664 Beta virt. eigenvalues -- 3.79802 3.80980 3.81387 3.82446 3.82874 Beta virt. eigenvalues -- 3.84453 3.85439 3.87572 3.88331 3.89583 Beta virt. eigenvalues -- 3.91329 3.91582 3.92495 3.92614 3.93605 Beta virt. eigenvalues -- 3.94698 3.97636 3.98951 3.99538 4.00942 Beta virt. eigenvalues -- 4.01235 4.03072 4.03941 4.05845 4.06282 Beta virt. eigenvalues -- 4.06892 4.08140 4.10605 4.11974 4.13471 Beta virt. eigenvalues -- 4.14493 4.15329 4.16159 4.17626 4.18774 Beta virt. eigenvalues -- 4.20014 4.22139 4.23970 4.24809 4.25210 Beta virt. eigenvalues -- 4.25767 4.27226 4.28473 4.28559 4.30582 Beta virt. eigenvalues -- 4.31686 4.35433 4.35946 4.38117 4.38471 Beta virt. eigenvalues -- 4.41888 4.43081 4.44032 4.45480 4.45931 Beta virt. eigenvalues -- 4.47131 4.49094 4.51807 4.52120 4.52794 Beta virt. eigenvalues -- 4.53939 4.55616 4.56876 4.57614 4.59937 Beta virt. eigenvalues -- 4.61175 4.62365 4.62642 4.64093 4.64743 Beta virt. eigenvalues -- 4.66238 4.67016 4.67191 4.68502 4.70131 Beta virt. eigenvalues -- 4.72344 4.73194 4.73998 4.76744 4.77770 Beta virt. eigenvalues -- 4.78868 4.82299 4.84278 4.84930 4.86910 Beta virt. eigenvalues -- 4.88163 4.88826 4.89935 4.91642 4.93030 Beta virt. eigenvalues -- 4.94883 4.96793 4.98448 4.98734 5.00797 Beta virt. eigenvalues -- 5.02407 5.03393 5.05219 5.07006 5.07928 Beta virt. eigenvalues -- 5.09543 5.11901 5.12388 5.12987 5.16489 Beta virt. eigenvalues -- 5.16954 5.17987 5.19826 5.20592 5.21668 Beta virt. eigenvalues -- 5.23809 5.25595 5.26839 5.27926 5.30410 Beta virt. eigenvalues -- 5.31869 5.33053 5.34736 5.36092 5.36655 Beta virt. eigenvalues -- 5.37192 5.38124 5.40691 5.41665 5.42778 Beta virt. eigenvalues -- 5.44597 5.46574 5.48273 5.51232 5.52296 Beta virt. eigenvalues -- 5.53698 5.54843 5.59644 5.62276 5.62682 Beta virt. eigenvalues -- 5.63084 5.66670 5.69207 5.71454 5.74915 Beta virt. eigenvalues -- 5.78667 5.82666 5.85112 5.85432 5.88755 Beta virt. eigenvalues -- 5.90704 5.92001 5.93956 5.94455 5.97287 Beta virt. eigenvalues -- 5.98515 5.99740 6.01926 6.04103 6.08437 Beta virt. eigenvalues -- 6.12559 6.14002 6.16760 6.21291 6.21373 Beta virt. eigenvalues -- 6.23550 6.23962 6.34807 6.39028 6.43249 Beta virt. eigenvalues -- 6.47133 6.48173 6.51538 6.59012 6.60443 Beta virt. eigenvalues -- 6.63073 6.64401 6.65454 6.66863 6.67801 Beta virt. eigenvalues -- 6.68652 6.68848 6.71982 6.78385 6.79509 Beta virt. eigenvalues -- 6.79819 6.81848 6.88441 6.98102 6.99537 Beta virt. eigenvalues -- 7.05828 7.06928 7.18409 7.18855 7.20498 Beta virt. eigenvalues -- 7.25145 7.26262 7.29362 7.35351 7.35840 Beta virt. eigenvalues -- 7.46185 7.55283 7.64800 7.77189 7.95746 Beta virt. eigenvalues -- 7.96169 8.28799 8.32920 13.18353 14.62289 Beta virt. eigenvalues -- 16.66336 17.40005 17.62421 17.78828 18.11397 Beta virt. eigenvalues -- 18.34032 19.54335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.390408 0.418732 -0.016210 0.005697 -0.061154 -0.036041 2 C 0.418732 6.468276 0.328416 0.513720 -0.201558 -0.058845 3 H -0.016210 0.328416 0.383901 -0.013962 0.019082 -0.007068 4 H 0.005697 0.513720 -0.013962 0.418338 -0.087325 0.003416 5 C -0.061154 -0.201558 0.019082 -0.087325 6.050427 -0.047197 6 C -0.036041 -0.058845 -0.007068 0.003416 -0.047197 6.025878 7 H -0.031091 -0.051561 0.009924 -0.003445 -0.251555 0.418379 8 H -0.002266 0.000981 0.006410 0.001304 -0.177705 0.407907 9 C 0.006213 -0.014849 -0.008234 0.003354 0.158162 -0.014058 10 H 0.003121 -0.009915 -0.011709 -0.000014 -0.004619 -0.088148 11 H 0.001076 0.006929 -0.012670 0.001112 -0.010987 0.003051 12 C 0.002499 -0.011671 -0.003185 -0.001722 -0.021432 -0.020017 13 H 0.000691 -0.001855 -0.000829 -0.000286 0.015214 -0.040324 14 H 0.000188 0.001523 -0.000255 0.000003 -0.004740 0.044827 15 C 0.008746 0.026699 -0.011132 -0.030245 -0.558116 -0.067999 16 H -0.004426 -0.025309 0.007287 -0.003908 -0.082722 0.009886 17 H 0.001720 0.023772 -0.002061 -0.000619 -0.058124 -0.039668 18 H 0.000164 -0.029623 -0.003903 -0.007453 -0.076412 0.005283 19 O 0.010626 0.037907 -0.004300 0.006161 -0.755731 0.126094 20 H 0.008990 0.013680 -0.002270 0.011718 0.060591 0.000035 21 O 0.000113 0.000365 0.000031 0.000062 0.021647 -0.018061 22 O 0.000138 -0.000394 0.000058 -0.000059 -0.001783 -0.010745 7 8 9 10 11 12 1 H -0.031091 -0.002266 0.006213 0.003121 0.001076 0.002499 2 C -0.051561 0.000981 -0.014849 -0.009915 0.006929 -0.011671 3 H 0.009924 0.006410 -0.008234 -0.011709 -0.012670 -0.003185 4 H -0.003445 0.001304 0.003354 -0.000014 0.001112 -0.001722 5 C -0.251555 -0.177705 0.158162 -0.004619 -0.010987 -0.021432 6 C 0.418379 0.407907 -0.014058 -0.088148 0.003051 -0.020017 7 H 0.609972 0.075823 -0.039296 -0.027709 -0.010655 -0.001821 8 H 0.075823 0.556473 -0.067073 -0.014411 -0.005291 -0.016009 9 C -0.039296 -0.067073 5.921282 0.388737 0.469688 -0.297465 10 H -0.027709 -0.014411 0.388737 0.661996 0.015852 -0.067380 11 H -0.010655 -0.005291 0.469688 0.015852 0.430962 -0.096093 12 C -0.001821 -0.016009 -0.297465 -0.067380 -0.096093 6.255125 13 H -0.058326 -0.018275 0.018153 0.077054 0.004408 0.306153 14 H 0.023366 0.006097 -0.119770 -0.125468 -0.013699 0.394002 15 C 0.034847 -0.045645 -0.013519 -0.013971 -0.000299 -0.008708 16 H 0.010328 0.006978 -0.016590 -0.007179 -0.004437 0.005054 17 H 0.002594 -0.014805 0.002587 -0.004536 0.001616 -0.002604 18 H -0.000892 -0.006964 0.004267 0.001080 0.000913 0.000073 19 O 0.058527 0.021058 -0.012145 0.000716 0.001513 0.001652 20 H -0.022438 0.016605 -0.003416 0.001247 -0.000085 -0.000277 21 O -0.028237 -0.043492 -0.023431 -0.000136 0.004973 0.042861 22 O -0.000576 0.005938 -0.009502 -0.004555 -0.003695 -0.123636 13 14 15 16 17 18 1 H 0.000691 0.000188 0.008746 -0.004426 0.001720 0.000164 2 C -0.001855 0.001523 0.026699 -0.025309 0.023772 -0.029623 3 H -0.000829 -0.000255 -0.011132 0.007287 -0.002061 -0.003903 4 H -0.000286 0.000003 -0.030245 -0.003908 -0.000619 -0.007453 5 C 0.015214 -0.004740 -0.558116 -0.082722 -0.058124 -0.076412 6 C -0.040324 0.044827 -0.067999 0.009886 -0.039668 0.005283 7 H -0.058326 0.023366 0.034847 0.010328 0.002594 -0.000892 8 H -0.018275 0.006097 -0.045645 0.006978 -0.014805 -0.006964 9 C 0.018153 -0.119770 -0.013519 -0.016590 0.002587 0.004267 10 H 0.077054 -0.125468 -0.013971 -0.007179 -0.004536 0.001080 11 H 0.004408 -0.013699 -0.000299 -0.004437 0.001616 0.000913 12 C 0.306153 0.394002 -0.008708 0.005054 -0.002604 0.000073 13 H 0.652570 -0.239943 -0.005067 -0.001687 0.000112 -0.000071 14 H -0.239943 0.707603 0.005368 0.002169 -0.000170 0.000145 15 C -0.005067 0.005368 6.611634 0.359185 0.450159 0.489765 16 H -0.001687 0.002169 0.359185 0.369293 -0.000323 -0.006322 17 H 0.000112 -0.000170 0.450159 -0.000323 0.400130 0.000612 18 H -0.000071 0.000145 0.489765 -0.006322 0.000612 0.400633 19 O -0.000261 0.000150 0.060405 0.007958 0.027268 0.026261 20 H -0.000005 -0.000332 -0.050642 -0.001164 -0.009302 -0.003550 21 O 0.014453 0.016749 -0.005636 -0.001164 -0.001617 0.000056 22 O 0.041483 0.038301 0.000123 0.000125 0.000352 -0.000010 19 20 21 22 1 H 0.010626 0.008990 0.000113 0.000138 2 C 0.037907 0.013680 0.000365 -0.000394 3 H -0.004300 -0.002270 0.000031 0.000058 4 H 0.006161 0.011718 0.000062 -0.000059 5 C -0.755731 0.060591 0.021647 -0.001783 6 C 0.126094 0.000035 -0.018061 -0.010745 7 H 0.058527 -0.022438 -0.028237 -0.000576 8 H 0.021058 0.016605 -0.043492 0.005938 9 C -0.012145 -0.003416 -0.023431 -0.009502 10 H 0.000716 0.001247 -0.000136 -0.004555 11 H 0.001513 -0.000085 0.004973 -0.003695 12 C 0.001652 -0.000277 0.042861 -0.123636 13 H -0.000261 -0.000005 0.014453 0.041483 14 H 0.000150 -0.000332 0.016749 0.038301 15 C 0.060405 -0.050642 -0.005636 0.000123 16 H 0.007958 -0.001164 -0.001164 0.000125 17 H 0.027268 -0.009302 -0.001617 0.000352 18 H 0.026261 -0.003550 0.000056 -0.000010 19 O 9.175110 0.141057 -0.002390 -0.000140 20 H 0.141057 0.695753 0.000498 -0.000041 21 O -0.002390 0.000498 8.435083 -0.293547 22 O -0.000140 -0.000041 -0.293547 8.759653 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002241 0.000049 -0.000518 0.000119 0.002825 -0.000047 2 C 0.000049 0.001344 0.000560 -0.000022 0.001988 -0.002903 3 H -0.000518 0.000560 0.001748 -0.000341 -0.002101 -0.002016 4 H 0.000119 -0.000022 -0.000341 -0.000118 0.000146 -0.000091 5 C 0.002825 0.001988 -0.002101 0.000146 0.019456 -0.003565 6 C -0.000047 -0.002903 -0.002016 -0.000091 -0.003565 -0.002105 7 H 0.000226 0.001087 0.000052 -0.000092 0.001650 -0.004796 8 H -0.000353 -0.000409 -0.000026 -0.000013 -0.009160 -0.000255 9 C -0.003030 -0.000126 0.002801 0.000371 -0.002344 0.004487 10 H -0.000318 -0.000711 -0.000225 0.000127 -0.003135 0.012285 11 H -0.001226 -0.000854 -0.000289 0.000064 -0.007112 0.003202 12 C -0.000337 -0.000455 0.000135 0.000015 -0.002328 -0.005659 13 H 0.000105 0.000203 -0.000070 0.000046 -0.000253 0.006096 14 H -0.000074 -0.000175 0.000077 -0.000024 0.000935 -0.008530 15 C 0.000853 0.000448 -0.000344 -0.000267 0.004629 -0.003823 16 H 0.000057 0.000010 -0.000139 -0.000061 -0.000168 -0.000245 17 H -0.000097 -0.000213 -0.000057 -0.000036 0.000567 -0.000094 18 H -0.000052 0.000411 0.000367 0.000125 -0.000968 -0.000042 19 O -0.001005 -0.000721 0.000321 0.000111 -0.003840 0.001670 20 H 0.000493 0.000368 -0.000030 -0.000045 0.001745 -0.001123 21 O 0.000057 0.000145 0.000079 0.000012 0.002512 0.008883 22 O 0.000010 0.000034 -0.000012 0.000003 -0.000778 -0.001855 7 8 9 10 11 12 1 H 0.000226 -0.000353 -0.003030 -0.000318 -0.001226 -0.000337 2 C 0.001087 -0.000409 -0.000126 -0.000711 -0.000854 -0.000455 3 H 0.000052 -0.000026 0.002801 -0.000225 -0.000289 0.000135 4 H -0.000092 -0.000013 0.000371 0.000127 0.000064 0.000015 5 C 0.001650 -0.009160 -0.002344 -0.003135 -0.007112 -0.002328 6 C -0.004796 -0.000255 0.004487 0.012285 0.003202 -0.005659 7 H -0.006776 -0.001226 0.006809 0.001401 0.002756 -0.000414 8 H -0.001226 0.015957 -0.003428 0.001373 0.003773 0.001654 9 C 0.006809 -0.003428 0.035737 -0.011130 -0.007398 -0.015909 10 H 0.001401 0.001373 -0.011130 0.005133 0.001385 -0.009161 11 H 0.002756 0.003773 -0.007398 0.001385 0.021219 -0.012985 12 C -0.000414 0.001654 -0.015909 -0.009161 -0.012985 0.000974 13 H 0.002129 0.001961 -0.003314 -0.000636 0.003448 -0.007902 14 H -0.002643 -0.001630 -0.007889 0.002772 -0.007543 0.031707 15 C -0.001436 -0.004123 0.001411 0.001068 -0.001024 0.000637 16 H -0.000325 0.000149 0.000317 0.001020 0.000339 0.000110 17 H -0.000209 0.000369 0.000345 0.000381 0.000329 -0.000148 18 H 0.000143 0.000099 -0.000338 -0.000502 -0.000229 0.000079 19 O -0.000030 0.002049 0.001273 0.000130 0.000521 0.000370 20 H 0.000735 -0.000879 -0.000938 -0.000150 -0.000207 -0.000266 21 O 0.000033 -0.007087 0.013552 -0.001698 0.000815 0.001323 22 O 0.001296 0.002003 -0.002217 -0.000223 -0.000376 -0.002435 13 14 15 16 17 18 1 H 0.000105 -0.000074 0.000853 0.000057 -0.000097 -0.000052 2 C 0.000203 -0.000175 0.000448 0.000010 -0.000213 0.000411 3 H -0.000070 0.000077 -0.000344 -0.000139 -0.000057 0.000367 4 H 0.000046 -0.000024 -0.000267 -0.000061 -0.000036 0.000125 5 C -0.000253 0.000935 0.004629 -0.000168 0.000567 -0.000968 6 C 0.006096 -0.008530 -0.003823 -0.000245 -0.000094 -0.000042 7 H 0.002129 -0.002643 -0.001436 -0.000325 -0.000209 0.000143 8 H 0.001961 -0.001630 -0.004123 0.000149 0.000369 0.000099 9 C -0.003314 -0.007889 0.001411 0.000317 0.000345 -0.000338 10 H -0.000636 0.002772 0.001068 0.001020 0.000381 -0.000502 11 H 0.003448 -0.007543 -0.001024 0.000339 0.000329 -0.000229 12 C -0.007902 0.031707 0.000637 0.000110 -0.000148 0.000079 13 H 0.012687 -0.001355 0.000653 0.000193 -0.000019 -0.000020 14 H -0.001355 0.015979 -0.000522 -0.000232 -0.000023 0.000030 15 C 0.000653 -0.000522 0.004646 -0.001849 -0.000965 0.000283 16 H 0.000193 -0.000232 -0.001849 0.000410 -0.000289 0.000474 17 H -0.000019 -0.000023 -0.000965 -0.000289 -0.000358 0.000335 18 H -0.000020 0.000030 0.000283 0.000474 0.000335 -0.000237 19 O -0.000091 0.000022 -0.002054 0.000211 0.000244 0.000076 20 H 0.000024 0.000021 0.000743 0.000018 -0.000063 -0.000045 21 O -0.010307 -0.020167 0.000689 -0.000079 0.000098 -0.000005 22 O 0.004475 0.009521 0.000042 0.000053 -0.000010 -0.000002 19 20 21 22 1 H -0.001005 0.000493 0.000057 0.000010 2 C -0.000721 0.000368 0.000145 0.000034 3 H 0.000321 -0.000030 0.000079 -0.000012 4 H 0.000111 -0.000045 0.000012 0.000003 5 C -0.003840 0.001745 0.002512 -0.000778 6 C 0.001670 -0.001123 0.008883 -0.001855 7 H -0.000030 0.000735 0.000033 0.001296 8 H 0.002049 -0.000879 -0.007087 0.002003 9 C 0.001273 -0.000938 0.013552 -0.002217 10 H 0.000130 -0.000150 -0.001698 -0.000223 11 H 0.000521 -0.000207 0.000815 -0.000376 12 C 0.000370 -0.000266 0.001323 -0.002435 13 H -0.000091 0.000024 -0.010307 0.004475 14 H 0.000022 0.000021 -0.020167 0.009521 15 C -0.002054 0.000743 0.000689 0.000042 16 H 0.000211 0.000018 -0.000079 0.000053 17 H 0.000244 -0.000063 0.000098 -0.000010 18 H 0.000076 -0.000045 -0.000005 -0.000002 19 O 0.002224 -0.001184 -0.000334 0.000068 20 H -0.001184 0.000693 0.000139 -0.000055 21 O -0.000334 0.000139 0.453130 -0.157391 22 O 0.000068 -0.000055 -0.157391 0.858162 Mulliken charges and spin densities: 1 2 1 H 0.292067 -0.000024 2 C -1.435421 0.000057 3 H 0.342681 -0.000030 4 H 0.184154 0.000030 5 C 2.076038 0.000700 6 C -0.596583 -0.000525 7 H 0.283844 0.000369 8 H 0.306364 0.000797 9 C -0.333095 0.009042 10 H 0.229948 -0.000813 11 H 0.215818 -0.001392 12 C -0.335401 -0.020997 13 H 0.236638 0.008052 14 H 0.263887 0.010255 15 C -1.235948 -0.000303 16 H 0.376967 -0.000027 17 H 0.222909 0.000087 18 H 0.205948 -0.000019 19 O -0.927497 0.000032 20 H 0.143348 -0.000005 21 O -0.119179 0.284398 22 O -0.397487 0.710314 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.616519 0.000034 5 C 2.076038 0.000700 6 C -0.006375 0.000641 9 C 0.112670 0.006837 12 C 0.165125 -0.002690 15 C -0.430124 -0.000262 19 O -0.784148 0.000027 21 O -0.119179 0.284398 22 O -0.397487 0.710314 Electronic spatial extent (au): = 1815.5798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5511 Y= 3.1766 Z= -0.4135 Tot= 3.5592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5463 YY= -57.9327 ZZ= -51.8966 XY= 1.7523 XZ= 0.9257 YZ= -0.0827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4211 YY= 2.1925 ZZ= 8.2286 XY= 1.7523 XZ= 0.9257 YZ= -0.0827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1323 YYY= -1.5951 ZZZ= -12.8124 XYY= 11.8177 XXY= 22.8720 XXZ= 2.0470 XZZ= -0.7694 YZZ= -3.8229 YYZ= 1.0846 XYZ= 2.1832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1940.0282 YYYY= -313.0390 ZZZZ= -225.1201 XXXY= 24.3326 XXXZ= 16.4851 YYYX= -3.2099 YYYZ= 2.1447 ZZZX= 29.2698 ZZZY= 11.2110 XXYY= -360.9230 XXZZ= -306.9731 YYZZ= -90.1072 XXYZ= 1.7338 YYXZ= -0.4290 ZZXY= 6.2682 N-N= 4.821050657283D+02 E-N=-2.044170627180D+03 KE= 4.593160965199D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00175 -0.00063 -0.00058 2 C(13) 0.00003 0.03455 0.01233 0.01152 3 H(1) 0.00000 -0.01959 -0.00699 -0.00653 4 H(1) 0.00000 0.01911 0.00682 0.00637 5 C(13) 0.00001 0.00699 0.00249 0.00233 6 C(13) -0.00008 -0.09330 -0.03329 -0.03112 7 H(1) 0.00004 0.15900 0.05673 0.05304 8 H(1) 0.00021 0.93465 0.33351 0.31177 9 C(13) -0.00094 -1.05787 -0.37747 -0.35287 10 H(1) -0.00011 -0.51388 -0.18336 -0.17141 11 H(1) -0.00039 -1.74226 -0.62168 -0.58115 12 C(13) -0.01085 -12.19976 -4.35318 -4.06940 13 H(1) 0.00461 20.58910 7.34670 6.86778 14 H(1) 0.00552 24.65522 8.79760 8.22410 15 C(13) 0.00001 0.00617 0.00220 0.00206 16 H(1) 0.00000 0.00049 0.00017 0.00016 17 H(1) 0.00000 -0.00503 -0.00180 -0.00168 18 H(1) 0.00000 -0.00739 -0.00264 -0.00246 19 O(17) -0.00001 0.00360 0.00128 0.00120 20 H(1) 0.00000 0.00037 0.00013 0.00012 21 O(17) 0.03906 -23.67801 -8.44890 -7.89813 22 O(17) 0.03947 -23.92540 -8.53718 -7.98065 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000951 -0.000403 -0.000549 2 Atom 0.001146 -0.000440 -0.000706 3 Atom 0.000976 -0.000296 -0.000681 4 Atom 0.000775 -0.000349 -0.000425 5 Atom 0.002394 -0.001208 -0.001186 6 Atom 0.005685 -0.002398 -0.003287 7 Atom 0.003507 -0.002319 -0.001188 8 Atom 0.008237 -0.003831 -0.004406 9 Atom 0.004517 -0.000929 -0.003588 10 Atom 0.004665 -0.002485 -0.002180 11 Atom 0.001873 0.000375 -0.002248 12 Atom 0.001343 0.010404 -0.011746 13 Atom -0.001126 0.004095 -0.002968 14 Atom -0.005842 0.015072 -0.009230 15 Atom 0.001632 -0.000932 -0.000700 16 Atom 0.001440 -0.000941 -0.000499 17 Atom 0.001712 -0.000950 -0.000762 18 Atom 0.000951 -0.000528 -0.000423 19 Atom 0.001364 -0.000710 -0.000655 20 Atom 0.001218 -0.000704 -0.000514 21 Atom -0.544626 -0.407356 0.951981 22 Atom -0.986146 -0.787241 1.773387 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000608 0.000358 -0.000149 2 Atom -0.000667 0.000066 -0.000043 3 Atom -0.000816 -0.000128 0.000063 4 Atom -0.000294 0.000009 -0.000004 5 Atom -0.000316 0.000011 0.000010 6 Atom -0.002137 0.001431 -0.000892 7 Atom -0.001221 0.002560 -0.000620 8 Atom 0.002455 0.001455 0.000410 9 Atom -0.006076 -0.000801 0.000578 10 Atom -0.004103 -0.004336 0.002201 11 Atom -0.003515 -0.000197 0.000293 12 Atom -0.013636 0.000561 -0.004852 13 Atom -0.009800 0.006406 -0.010301 14 Atom -0.007513 -0.001870 0.002865 15 Atom 0.000046 -0.000700 0.000004 16 Atom -0.000316 -0.001048 0.000153 17 Atom 0.000658 -0.000937 -0.000216 18 Atom 0.000052 -0.000381 -0.000011 19 Atom 0.000203 0.000291 0.000027 20 Atom 0.000127 0.000603 0.000045 21 Atom 0.309196 0.740331 0.809341 22 Atom 0.624519 1.340341 1.512854 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.344 -0.123 -0.115 0.1557 0.7716 0.6167 1 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.3776 -0.5304 0.7590 Bcc 0.0013 0.676 0.241 0.225 0.9128 -0.3511 0.2088 Baa -0.0007 -0.096 -0.034 -0.032 0.1281 0.4449 0.8864 2 C(13) Bbb -0.0007 -0.090 -0.032 -0.030 0.3200 0.8274 -0.4616 Bcc 0.0014 0.187 0.067 0.062 0.9387 -0.3428 0.0364 Baa -0.0007 -0.370 -0.132 -0.124 0.4251 0.8932 -0.1469 3 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.1258 0.1024 0.9868 Bcc 0.0014 0.739 0.264 0.246 0.8964 -0.4379 -0.0688 Baa -0.0004 -0.227 -0.081 -0.076 0.0746 0.3324 0.9402 4 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 0.2269 0.9124 -0.3406 Bcc 0.0008 0.452 0.161 0.151 0.9711 -0.2387 0.0073 Baa -0.0012 -0.166 -0.059 -0.055 0.0852 0.9733 -0.2131 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0157 0.2125 0.9770 Bcc 0.0024 0.325 0.116 0.108 0.9962 -0.0866 0.0028 Baa -0.0038 -0.515 -0.184 -0.172 -0.0148 0.5099 0.8601 6 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 0.2947 0.8242 -0.4835 Bcc 0.0065 0.869 0.310 0.290 0.9555 -0.2463 0.1625 Baa -0.0026 -1.386 -0.495 -0.462 0.0626 0.9506 0.3041 7 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 -0.4344 -0.2483 0.8658 Bcc 0.0049 2.610 0.931 0.871 0.8986 -0.1863 0.3974 Baa -0.0046 -2.467 -0.880 -0.823 -0.0329 -0.3765 0.9258 8 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.2200 0.9064 0.3608 Bcc 0.0089 4.742 1.692 1.582 0.9750 0.1918 0.1127 Baa -0.0049 -0.653 -0.233 -0.218 0.5406 0.8403 -0.0417 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.0908 -0.0090 0.9958 Bcc 0.0085 1.145 0.409 0.382 0.8364 -0.5421 -0.0811 Baa -0.0045 -2.423 -0.865 -0.808 0.0368 0.7637 -0.6445 10 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 0.5589 0.5189 0.6468 Bcc 0.0087 4.643 1.657 1.549 0.8284 -0.3841 -0.4078 Baa -0.0025 -1.341 -0.479 -0.447 0.5666 0.7286 -0.3849 11 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 0.2773 0.2713 0.9217 Bcc 0.0047 2.526 0.901 0.843 0.7759 -0.6289 -0.0483 Baa -0.0134 -1.803 -0.643 -0.601 0.2839 0.3445 0.8948 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7700 0.4743 -0.4269 Bcc 0.0208 2.792 0.996 0.931 -0.5714 0.8102 -0.1306 Baa -0.0104 -5.551 -1.981 -1.852 0.1577 0.6406 0.7515 13 H(1) Bbb -0.0080 -4.291 -1.531 -1.431 0.8437 0.3081 -0.4396 Bcc 0.0184 9.843 3.512 3.283 -0.5131 0.7034 -0.4918 Baa -0.0101 -5.375 -1.918 -1.793 0.4543 0.0343 0.8902 14 H(1) Bbb -0.0078 -4.172 -1.489 -1.392 0.8358 0.3293 -0.4393 Bcc 0.0179 9.547 3.407 3.184 -0.3082 0.9436 0.1209 Baa -0.0009 -0.126 -0.045 -0.042 -0.1076 0.9364 -0.3341 15 C(13) Bbb -0.0009 -0.119 -0.043 -0.040 0.2448 0.3507 0.9039 Bcc 0.0018 0.245 0.087 0.082 0.9636 0.0155 -0.2670 Baa -0.0010 -0.528 -0.188 -0.176 -0.0495 0.9186 -0.3921 16 H(1) Bbb -0.0010 -0.508 -0.181 -0.169 0.4132 0.3763 0.8293 Bcc 0.0019 1.036 0.370 0.346 0.9093 -0.1210 -0.3981 Baa -0.0011 -0.589 -0.210 -0.197 -0.2529 0.9639 -0.0831 17 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 0.2816 0.1556 0.9468 Bcc 0.0022 1.163 0.415 0.388 0.9256 0.2161 -0.3108 Baa -0.0005 -0.283 -0.101 -0.094 -0.0962 0.9655 -0.2422 18 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 0.2333 0.2584 0.9374 Bcc 0.0011 0.561 0.200 0.187 0.9676 0.0336 -0.2501 Baa -0.0007 0.053 0.019 0.018 -0.1012 0.9943 0.0328 19 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.1353 -0.0464 0.9897 Bcc 0.0014 -0.103 -0.037 -0.034 0.9856 0.0957 0.1392 Baa -0.0007 -0.381 -0.136 -0.127 0.0694 0.9079 -0.4135 20 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2976 0.4145 0.8600 Bcc 0.0014 0.755 0.270 0.252 0.9521 0.0634 0.2990 Baa -0.8541 61.805 22.053 20.616 0.8597 0.2306 -0.4557 21 O(17) Bbb -0.7713 55.807 19.913 18.615 -0.3751 0.8906 -0.2571 Bcc 1.6254 -117.612 -41.967 -39.231 0.3466 0.3920 0.8522 Baa -1.5320 110.854 39.555 36.977 0.9366 -0.1978 -0.2892 22 O(17) Bbb -1.4887 107.720 38.437 35.932 0.0541 0.8972 -0.4383 Bcc 3.0207 -218.574 -77.993 -72.908 0.3462 0.3949 0.8510 --------------------------------------------------------------------------------- 1\1\GINC-NODE141\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M040\\0,2\H,-2.2727578 752,1.5352073251,-1.3267506023\C,-2.4193664235,1.2097045196,-0.2940042 878\H,-2.0181495004,1.981400505,0.3632136004\H,-3.4896718074,1.1281709 115,-0.1086919818\C,-1.7526792236,-0.1429591432,-0.0527746076\C,-0.267 0811121,-0.1245408852,-0.4413228138\H,-0.1992287253,0.1141847522,-1.50 90505945\H,0.1159883572,-1.1390693208,-0.3223283941\C,0.6138717008,0.8 526132805,0.3310467221\H,0.5703928295,0.6482159763,1.4021921579\H,0.26 32326329,1.8769020829,0.1914549455\C,2.0599490348,0.8186761704,-0.1086 443998\H,2.1698105144,0.919903625,-1.1887744009\H,2.6595239125,1.58062 02555,0.3884857112\C,-1.9540598904,-0.5932561225,1.3868024641\H,-1.551 6434389,0.1349193276,2.0899195665\H,-1.465821045,-1.5525357261,1.55640 88926\H,-3.0183846174,-0.7094104943,1.5874823619\O,-2.4049473232,-1.13 83803151,-0.842026116\H,-2.3098905764,-0.9094343926,-1.7679323445\O,2. 6125992983,-0.4673021869,0.2613623323\O,3.8338132782,-0.606212145,-0.1 627302113\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0448073\S2=0.754 543\S2-1=0.\S2A=0.750014\RMSD=4.036e-09\RMSF=1.585e-05\Dipole=-0.60808 88,1.2483612,-0.1807009\Quadrupole=-7.7522012,1.6267039,6.1254973,1.31 9844,0.5975595,-0.0020955\PG=C01 [X(C6H13O3)]\\@ WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 4 days 15 hours 18 minutes 55.9 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 19:45:51 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-r040-avtz.chk" ---- M040 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.2727578752,1.5352073251,-1.3267506023 C,0,-2.4193664235,1.2097045196,-0.2940042878 H,0,-2.0181495004,1.981400505,0.3632136004 H,0,-3.4896718074,1.1281709115,-0.1086919818 C,0,-1.7526792236,-0.1429591432,-0.0527746076 C,0,-0.2670811121,-0.1245408852,-0.4413228138 H,0,-0.1992287253,0.1141847522,-1.5090505945 H,0,0.1159883572,-1.1390693208,-0.3223283941 C,0,0.6138717008,0.8526132805,0.3310467221 H,0,0.5703928295,0.6482159763,1.4021921579 H,0,0.2632326329,1.8769020829,0.1914549455 C,0,2.0599490348,0.8186761704,-0.1086443998 H,0,2.1698105144,0.919903625,-1.1887744009 H,0,2.6595239125,1.5806202555,0.3884857112 C,0,-1.9540598904,-0.5932561225,1.3868024641 H,0,-1.5516434389,0.1349193276,2.0899195665 H,0,-1.465821045,-1.5525357261,1.5564088926 H,0,-3.0183846174,-0.7094104943,1.5874823619 O,0,-2.4049473232,-1.1383803151,-0.842026116 H,0,-2.3098905764,-0.9094343926,-1.7679323445 O,0,2.6125992983,-0.4673021869,0.2613623323 O,0,3.8338132782,-0.606212145,-0.1627302113 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0927 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5272 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5357 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.428 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5256 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5118 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4478 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9585 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0315 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3558 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7663 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1828 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.7827 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6191 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8215 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.7166 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.3114 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7724 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0828 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.8408 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.9951 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.5136 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.9892 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.6802 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5357 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.734 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.7284 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5351 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 112.9989 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7655 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.624 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.9248 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.4811 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 112.2071 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 108.1034 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.3656 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.287 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 107.1268 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.3417 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3928 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.581 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8143 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.26 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3757 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7895 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 111.72 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.4821 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.8345 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -65.1607 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.0509 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.3015 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.3063 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.0017 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.6459 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.3589 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -60.5165 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -175.2857 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 61.5025 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 174.716 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 59.9468 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -63.2649 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 59.8464 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -54.9228 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -178.1346 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -58.3151 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -179.2891 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 61.4225 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.0649 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.9091 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.1974 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.0886 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 62.9374 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -56.3509 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 61.4235 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -60.4982 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -179.8504 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 58.103 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -60.0029 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -179.7853 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 179.8351 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 61.7293 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -58.0531 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -63.9398 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 177.9543 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 58.1719 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.1744 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 174.9925 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -67.096 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.4585 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.7234 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 56.1881 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.6612 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.1569 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 171.0684 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 175.8255 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) 54.2873 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -63.0546 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 -2.272758 1.535207 -1.326751 2 6 0 -2.419366 1.209705 -0.294004 3 1 0 -2.018150 1.981401 0.363214 4 1 0 -3.489672 1.128171 -0.108692 5 6 0 -1.752679 -0.142959 -0.052775 6 6 0 -0.267081 -0.124541 -0.441323 7 1 0 -0.199229 0.114185 -1.509051 8 1 0 0.115988 -1.139069 -0.322328 9 6 0 0.613872 0.852613 0.331047 10 1 0 0.570393 0.648216 1.402192 11 1 0 0.263233 1.876902 0.191455 12 6 0 2.059949 0.818676 -0.108644 13 1 0 2.169811 0.919904 -1.188774 14 1 0 2.659524 1.580620 0.388486 15 6 0 -1.954060 -0.593256 1.386802 16 1 0 -1.551643 0.134919 2.089920 17 1 0 -1.465821 -1.552536 1.556409 18 1 0 -3.018385 -0.709410 1.587482 19 8 0 -2.404947 -1.138380 -0.842026 20 1 0 -2.309891 -0.909434 -1.767932 21 8 0 2.612599 -0.467302 0.261362 22 8 0 3.833813 -0.606212 -0.162730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092708 0.000000 3 H 1.766322 1.090149 0.000000 4 H 1.769244 1.089285 1.765240 0.000000 5 C 2.170193 1.527207 2.180923 2.153147 0.000000 6 C 2.749816 2.536581 2.854559 3.473474 1.535679 7 H 2.520330 2.757809 3.209414 3.717013 2.144778 8 H 3.723806 3.456236 3.842115 4.264599 2.134669 9 C 3.398067 3.117489 2.864041 4.136227 2.595967 10 H 4.039479 3.482960 3.091506 4.358584 2.852990 11 H 2.975391 2.806628 2.290224 3.838617 2.864156 12 C 4.557362 4.500170 4.266786 5.558244 3.932429 13 H 4.487098 4.684564 4.590692 5.765388 4.219727 14 H 5.222212 5.137947 4.694879 6.185831 4.757412 15 C 3.463422 2.508443 2.771407 2.749167 1.521744 16 H 3.762240 2.755213 2.570726 3.094575 2.169970 17 H 4.300920 3.458793 3.770608 3.748963 2.158394 18 H 3.753268 2.753510 3.120860 2.544764 2.147864 19 O 2.720387 2.411232 3.366786 2.617568 1.428018 20 H 2.484410 2.583641 3.603307 2.880416 1.959524 21 O 5.513516 5.333054 5.239308 6.318242 4.388569 22 O 6.575016 6.512837 6.420111 7.526250 5.606745 6 7 8 9 10 6 C 0.000000 7 H 1.096192 0.000000 8 H 1.090949 1.754513 0.000000 9 C 1.525602 2.142981 2.154434 0.000000 10 H 2.167271 3.058241 2.524845 1.091339 0.000000 11 H 2.165044 2.492541 3.062962 1.091605 1.752113 12 C 2.532865 2.749787 2.767203 1.511827 2.128488 13 H 2.754630 2.522718 3.034515 2.176081 3.056969 14 H 3.487287 3.731427 3.790982 2.172093 2.502288 15 C 2.531330 3.459172 2.739369 3.130404 2.813246 16 H 2.850370 3.844742 3.197340 2.880655 2.288991 17 H 2.732596 3.712042 2.490528 3.407547 3.002209 18 H 3.468111 4.267841 3.695440 4.148715 3.841459 19 O 2.399772 2.622792 2.573947 3.801766 4.132928 20 H 2.559106 2.360023 2.833265 4.007357 4.557631 21 O 2.983925 3.373257 2.650478 2.396236 2.591617 22 O 4.138473 4.312421 3.759206 3.569315 3.830468 11 12 13 14 15 11 H 0.000000 12 C 2.106678 0.000000 13 H 2.540850 1.090412 0.000000 14 H 2.422564 1.089581 1.778796 0.000000 15 C 3.528020 4.510231 5.092107 5.196877 0.000000 16 H 3.151578 4.283084 5.021479 4.766430 1.089290 17 H 4.075999 4.563563 5.183320 5.310290 1.089661 18 H 4.405328 5.567887 6.105705 6.238628 1.089289 19 O 4.156825 4.929829 5.028437 5.878435 2.338405 20 H 4.268938 4.983483 4.873359 5.962012 3.190444 21 O 3.319594 1.447780 2.055067 2.052401 4.704982 22 O 4.363525 2.275923 2.480061 2.542642 5.991719 16 17 18 19 20 16 H 0.000000 17 H 1.771864 0.000000 18 H 1.765408 1.766997 0.000000 19 O 3.308432 2.608826 2.542210 0.000000 20 H 4.068001 3.489596 3.435227 0.958517 0.000000 21 O 4.587724 4.414566 5.790094 5.181080 5.342698 22 O 5.884458 5.651291 7.072942 6.298157 6.357178 21 22 21 O 0.000000 22 O 1.300198 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 -2.274151 1.547970 -1.300877 2 6 0 -2.414839 1.210177 -0.271259 3 1 0 -2.010804 1.974490 0.392824 4 1 0 -3.484044 1.125368 -0.081126 5 6 0 -1.745551 -0.144549 -0.049598 6 6 0 -0.262102 -0.120031 -0.445942 7 1 0 -0.200275 0.131322 -1.511134 8 1 0 0.122584 -1.135497 -0.340986 9 6 0 0.622089 0.848862 0.333105 10 1 0 0.584621 0.631819 1.401988 11 1 0 0.269712 1.874364 0.207493 12 6 0 2.065791 0.821590 -0.114780 13 1 0 2.169691 0.935644 -1.194222 14 1 0 2.667321 1.578241 0.388039 15 6 0 -1.938682 -0.611976 1.385643 16 1 0 -1.533156 0.108281 2.095102 17 1 0 -1.448607 -1.572685 1.541288 18 1 0 -3.001790 -0.731578 1.590702 19 8 0 -2.401135 -1.131275 -0.846979 20 1 0 -2.311325 -0.891343 -1.770625 21 8 0 2.621678 -0.468089 0.237050 22 8 0 3.840706 -0.600741 -0.195257 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3676662 0.6653741 0.6417290 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 482.1196381262 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 = 482.1050657283 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-r040-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 = 0.7545 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) = -462.044807260 A.U. after 2 cycles NFock= 2 Conv=0.72D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 0.11639365D+03 **** Warning!!: The largest beta MO coefficient is 0.12186734D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.96D+01 1.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.86D+00 3.31D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.09D-01 1.88D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.28D-02 1.28D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.73D-04 1.28D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.71D-06 1.44D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.87D-08 1.48D-05. 33 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.89D-10 1.24D-06. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.97D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.49D-14 1.46D-08. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.30D-15 6.44D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 504 with 69 vectors. Isotropic polarizability for W= 0.000000 90.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.37584 -19.32271 -19.25324 -10.35523 -10.35196 Alpha occ. eigenvalues -- -10.30640 -10.29245 -10.28181 -10.27530 -1.31026 Alpha occ. eigenvalues -- -1.13216 -0.99458 -0.91466 -0.86220 -0.79899 Alpha occ. eigenvalues -- -0.78995 -0.72124 -0.66748 -0.62507 -0.62267 Alpha occ. eigenvalues -- -0.59633 -0.57242 -0.56028 -0.54605 -0.53279 Alpha occ. eigenvalues -- -0.50945 -0.48092 -0.47989 -0.47635 -0.46375 Alpha occ. eigenvalues -- -0.44763 -0.43642 -0.43354 -0.40645 -0.37068 Alpha occ. eigenvalues -- -0.36645 -0.36252 Alpha virt. eigenvalues -- 0.02452 0.03306 0.03537 0.04123 0.05132 Alpha virt. eigenvalues -- 0.05310 0.05695 0.05821 0.06226 0.07593 Alpha virt. eigenvalues -- 0.07850 0.08355 0.08519 0.09889 0.10592 Alpha virt. eigenvalues -- 0.11030 0.11262 0.11675 0.11980 0.12347 Alpha virt. eigenvalues -- 0.12897 0.13459 0.13523 0.13860 0.14180 Alpha virt. eigenvalues -- 0.14494 0.14887 0.15185 0.15695 0.16475 Alpha virt. eigenvalues -- 0.17102 0.17346 0.18113 0.18439 0.19023 Alpha virt. eigenvalues -- 0.19175 0.19811 0.20578 0.21143 0.21445 Alpha virt. eigenvalues -- 0.21857 0.22281 0.22962 0.23347 0.23964 Alpha virt. eigenvalues -- 0.24257 0.24626 0.24945 0.25245 0.26444 Alpha virt. eigenvalues -- 0.27190 0.27389 0.27648 0.28088 0.28425 Alpha virt. eigenvalues -- 0.28989 0.29364 0.30051 0.30403 0.30735 Alpha virt. eigenvalues -- 0.31257 0.31546 0.31914 0.32371 0.32955 Alpha virt. eigenvalues -- 0.33514 0.34216 0.34502 0.35014 0.35370 Alpha virt. eigenvalues -- 0.35649 0.36337 0.36588 0.37282 0.37539 Alpha virt. eigenvalues -- 0.37807 0.37908 0.38633 0.39298 0.39790 Alpha virt. eigenvalues -- 0.40050 0.40363 0.41457 0.41521 0.41767 Alpha virt. eigenvalues -- 0.42187 0.42683 0.43313 0.43553 0.44014 Alpha virt. eigenvalues -- 0.44400 0.45029 0.45237 0.45735 0.46320 Alpha virt. eigenvalues -- 0.46814 0.47261 0.47764 0.48403 0.48690 Alpha virt. eigenvalues -- 0.49223 0.49810 0.50487 0.51114 0.51226 Alpha virt. eigenvalues -- 0.51557 0.52252 0.52433 0.52731 0.53238 Alpha virt. eigenvalues -- 0.53798 0.54722 0.55197 0.55612 0.55792 Alpha virt. eigenvalues -- 0.56816 0.57599 0.58195 0.58444 0.59235 Alpha virt. eigenvalues -- 0.59475 0.59942 0.60441 0.61120 0.61429 Alpha virt. eigenvalues -- 0.61836 0.62418 0.62948 0.63498 0.64393 Alpha virt. eigenvalues -- 0.64763 0.65771 0.66422 0.67767 0.68585 Alpha virt. eigenvalues -- 0.68896 0.69438 0.70061 0.70748 0.71492 Alpha virt. eigenvalues -- 0.71841 0.72318 0.72896 0.73753 0.74426 Alpha virt. eigenvalues -- 0.75238 0.75700 0.76646 0.77253 0.77448 Alpha virt. eigenvalues -- 0.77908 0.78973 0.79297 0.80673 0.81282 Alpha virt. eigenvalues -- 0.81614 0.82004 0.82276 0.83479 0.84008 Alpha virt. eigenvalues -- 0.84072 0.84769 0.85249 0.85468 0.85983 Alpha virt. eigenvalues -- 0.86164 0.87100 0.87731 0.88326 0.88755 Alpha virt. eigenvalues -- 0.89121 0.89864 0.90621 0.90676 0.91547 Alpha virt. eigenvalues -- 0.92636 0.93186 0.93859 0.94314 0.94924 Alpha virt. eigenvalues -- 0.95437 0.95707 0.95869 0.96898 0.97320 Alpha virt. eigenvalues -- 0.98890 0.99434 0.99787 0.99954 1.00298 Alpha virt. eigenvalues -- 1.01367 1.02264 1.02743 1.03471 1.04153 Alpha virt. eigenvalues -- 1.04374 1.04944 1.05625 1.05973 1.07008 Alpha virt. eigenvalues -- 1.07313 1.07856 1.08534 1.09084 1.10127 Alpha virt. eigenvalues -- 1.10306 1.10654 1.11968 1.12262 1.12801 Alpha virt. eigenvalues -- 1.13425 1.14435 1.15369 1.15834 1.16377 Alpha virt. eigenvalues -- 1.17167 1.17526 1.17976 1.18421 1.19323 Alpha virt. eigenvalues -- 1.19904 1.21380 1.21544 1.22657 1.23439 Alpha virt. eigenvalues -- 1.24305 1.24738 1.25432 1.26387 1.27155 Alpha virt. eigenvalues -- 1.28272 1.28691 1.29381 1.30339 1.31103 Alpha virt. eigenvalues -- 1.31940 1.32464 1.33800 1.34255 1.34946 Alpha virt. eigenvalues -- 1.35513 1.35798 1.36636 1.37499 1.38898 Alpha virt. eigenvalues -- 1.39057 1.40283 1.41138 1.41716 1.42120 Alpha virt. eigenvalues -- 1.42439 1.42913 1.44113 1.45291 1.45896 Alpha virt. eigenvalues -- 1.46299 1.47195 1.47303 1.48177 1.49441 Alpha virt. eigenvalues -- 1.50488 1.50818 1.51449 1.51816 1.52300 Alpha virt. eigenvalues -- 1.54312 1.54672 1.55086 1.55636 1.56112 Alpha virt. eigenvalues -- 1.57120 1.57607 1.58617 1.58898 1.59871 Alpha virt. eigenvalues -- 1.60392 1.60746 1.61849 1.62591 1.63208 Alpha virt. eigenvalues -- 1.63746 1.63963 1.64499 1.65411 1.66233 Alpha virt. eigenvalues -- 1.66611 1.67366 1.67841 1.67911 1.68984 Alpha virt. eigenvalues -- 1.70017 1.70652 1.71840 1.72254 1.73405 Alpha virt. eigenvalues -- 1.73822 1.74658 1.75694 1.76180 1.77131 Alpha virt. eigenvalues -- 1.77644 1.77857 1.78609 1.80442 1.80650 Alpha virt. eigenvalues -- 1.81546 1.81788 1.82315 1.83315 1.83612 Alpha virt. eigenvalues -- 1.84087 1.85380 1.86421 1.87150 1.88997 Alpha virt. eigenvalues -- 1.89836 1.90694 1.91597 1.92401 1.93397 Alpha virt. eigenvalues -- 1.94263 1.94567 1.95319 1.95847 1.97140 Alpha virt. eigenvalues -- 1.97942 1.98650 1.99740 2.00517 2.01252 Alpha virt. eigenvalues -- 2.02505 2.03482 2.04146 2.04201 2.05002 Alpha virt. eigenvalues -- 2.06657 2.07011 2.08164 2.09073 2.09921 Alpha virt. eigenvalues -- 2.10632 2.11627 2.12755 2.13395 2.14847 Alpha virt. eigenvalues -- 2.15318 2.15719 2.16925 2.17897 2.18534 Alpha virt. eigenvalues -- 2.19354 2.19775 2.20961 2.21810 2.22832 Alpha virt. eigenvalues -- 2.23676 2.24464 2.25981 2.26045 2.27312 Alpha virt. eigenvalues -- 2.28221 2.31820 2.32429 2.33341 2.34144 Alpha virt. eigenvalues -- 2.35410 2.35668 2.36678 2.37870 2.38546 Alpha virt. eigenvalues -- 2.39110 2.42615 2.42654 2.44025 2.45382 Alpha virt. eigenvalues -- 2.46333 2.46983 2.48591 2.49187 2.50839 Alpha virt. eigenvalues -- 2.53239 2.54794 2.57100 2.58390 2.61382 Alpha virt. eigenvalues -- 2.61389 2.62302 2.65263 2.66428 2.68157 Alpha virt. eigenvalues -- 2.69573 2.71714 2.73532 2.76022 2.78543 Alpha virt. eigenvalues -- 2.79531 2.81268 2.82940 2.83799 2.86477 Alpha virt. eigenvalues -- 2.87249 2.91549 2.93489 2.95050 2.97722 Alpha virt. eigenvalues -- 2.98802 3.00760 3.02465 3.03899 3.06771 Alpha virt. eigenvalues -- 3.08103 3.10509 3.12185 3.19069 3.20353 Alpha virt. eigenvalues -- 3.21318 3.24185 3.25112 3.27111 3.28629 Alpha virt. eigenvalues -- 3.30106 3.31416 3.32911 3.33299 3.35461 Alpha virt. eigenvalues -- 3.36295 3.38800 3.39730 3.40409 3.42038 Alpha virt. eigenvalues -- 3.43379 3.44402 3.45698 3.47025 3.47458 Alpha virt. eigenvalues -- 3.49031 3.50501 3.51260 3.51982 3.53318 Alpha virt. eigenvalues -- 3.55295 3.55546 3.56640 3.58029 3.58868 Alpha virt. eigenvalues -- 3.60665 3.61489 3.62014 3.62788 3.63657 Alpha virt. eigenvalues -- 3.65597 3.66307 3.67034 3.68791 3.69600 Alpha virt. eigenvalues -- 3.70737 3.71222 3.71681 3.73172 3.74125 Alpha virt. eigenvalues -- 3.76165 3.76553 3.77156 3.77597 3.79749 Alpha virt. eigenvalues -- 3.80936 3.81294 3.82424 3.82833 3.84417 Alpha virt. eigenvalues -- 3.85359 3.87493 3.88275 3.89539 3.91309 Alpha virt. eigenvalues -- 3.91552 3.92440 3.92551 3.93565 3.94610 Alpha virt. eigenvalues -- 3.97585 3.98908 3.99460 4.00859 4.01170 Alpha virt. eigenvalues -- 4.03020 4.03901 4.05679 4.06228 4.06822 Alpha virt. eigenvalues -- 4.08042 4.10475 4.11772 4.13375 4.14372 Alpha virt. eigenvalues -- 4.15017 4.16096 4.17400 4.18671 4.19517 Alpha virt. eigenvalues -- 4.21950 4.23784 4.24420 4.24809 4.25699 Alpha virt. eigenvalues -- 4.27161 4.28317 4.28529 4.30416 4.31510 Alpha virt. eigenvalues -- 4.34969 4.35429 4.37339 4.38323 4.41500 Alpha virt. eigenvalues -- 4.43038 4.43909 4.45089 4.45898 4.46344 Alpha virt. eigenvalues -- 4.48969 4.51646 4.51876 4.52687 4.53661 Alpha virt. eigenvalues -- 4.55562 4.55784 4.57407 4.59740 4.60937 Alpha virt. eigenvalues -- 4.62064 4.62487 4.63886 4.64363 4.66015 Alpha virt. eigenvalues -- 4.66948 4.67141 4.68427 4.70015 4.72224 Alpha virt. eigenvalues -- 4.73052 4.73921 4.76701 4.77686 4.78822 Alpha virt. eigenvalues -- 4.82209 4.84185 4.84763 4.86825 4.88107 Alpha virt. eigenvalues -- 4.88763 4.89859 4.91546 4.92916 4.94830 Alpha virt. eigenvalues -- 4.96726 4.98278 4.98648 5.00764 5.02373 Alpha virt. eigenvalues -- 5.03310 5.05182 5.06960 5.07754 5.09493 Alpha virt. eigenvalues -- 5.11842 5.12371 5.12936 5.16447 5.16941 Alpha virt. eigenvalues -- 5.17923 5.19767 5.20565 5.21653 5.23710 Alpha virt. eigenvalues -- 5.25501 5.26790 5.27788 5.30372 5.31794 Alpha virt. eigenvalues -- 5.33031 5.34709 5.36065 5.36629 5.37140 Alpha virt. eigenvalues -- 5.38062 5.40623 5.41633 5.42733 5.44582 Alpha virt. eigenvalues -- 5.46546 5.48246 5.51199 5.52261 5.53685 Alpha virt. eigenvalues -- 5.54833 5.59600 5.62254 5.62657 5.63057 Alpha virt. eigenvalues -- 5.66563 5.69037 5.70551 5.74814 5.78264 Alpha virt. eigenvalues -- 5.82632 5.84842 5.85397 5.88655 5.90593 Alpha virt. eigenvalues -- 5.91923 5.93795 5.94224 5.97067 5.97416 Alpha virt. eigenvalues -- 5.99210 6.01483 6.02957 6.08379 6.12507 Alpha virt. eigenvalues -- 6.13232 6.15559 6.18206 6.19448 6.20445 Alpha virt. eigenvalues -- 6.22928 6.33799 6.38036 6.41290 6.45427 Alpha virt. eigenvalues -- 6.47895 6.50452 6.58112 6.59707 6.62190 Alpha virt. eigenvalues -- 6.63913 6.64530 6.66100 6.66715 6.68329 Alpha virt. eigenvalues -- 6.68763 6.71915 6.73159 6.76454 6.79229 Alpha virt. eigenvalues -- 6.79697 6.86740 6.94099 6.96270 7.05824 Alpha virt. eigenvalues -- 7.06910 7.16369 7.16932 7.18974 7.24868 Alpha virt. eigenvalues -- 7.24937 7.27068 7.34093 7.35734 7.43042 Alpha virt. eigenvalues -- 7.55279 7.64789 7.76160 7.94825 7.95882 Alpha virt. eigenvalues -- 8.27768 8.32912 13.15386 14.60861 16.66333 Alpha virt. eigenvalues -- 17.40003 17.62418 17.78831 18.11399 18.34039 Alpha virt. eigenvalues -- 19.54335 Beta occ. eigenvalues -- -19.36699 -19.30589 -19.25324 -10.35559 -10.35196 Beta occ. eigenvalues -- -10.30641 -10.29244 -10.28181 -10.27530 -1.28195 Beta occ. eigenvalues -- -1.13216 -0.96869 -0.90932 -0.85460 -0.79896 Beta occ. eigenvalues -- -0.78431 -0.71770 -0.66676 -0.60966 -0.60643 Beta occ. eigenvalues -- -0.58106 -0.56544 -0.55156 -0.54070 -0.52683 Beta occ. eigenvalues -- -0.48954 -0.47968 -0.47491 -0.47047 -0.45322 Beta occ. eigenvalues -- -0.44642 -0.43589 -0.42831 -0.40575 -0.36375 Beta occ. eigenvalues -- -0.34992 Beta virt. eigenvalues -- -0.03302 0.02476 0.03355 0.03572 0.04144 Beta virt. eigenvalues -- 0.05167 0.05396 0.05735 0.05829 0.06253 Beta virt. eigenvalues -- 0.07630 0.07920 0.08352 0.08551 0.09900 Beta virt. eigenvalues -- 0.10616 0.11050 0.11339 0.11703 0.12038 Beta virt. eigenvalues -- 0.12369 0.12960 0.13571 0.13653 0.13977 Beta virt. eigenvalues -- 0.14194 0.14499 0.14921 0.15240 0.15797 Beta virt. eigenvalues -- 0.16573 0.17242 0.17384 0.18199 0.18493 Beta virt. eigenvalues -- 0.19110 0.19227 0.19882 0.20862 0.21200 Beta virt. eigenvalues -- 0.21510 0.21883 0.22351 0.23109 0.24016 Beta virt. eigenvalues -- 0.24028 0.24597 0.24862 0.24997 0.25473 Beta virt. eigenvalues -- 0.26610 0.27245 0.27454 0.27695 0.28120 Beta virt. eigenvalues -- 0.28592 0.29046 0.29510 0.30073 0.30416 Beta virt. eigenvalues -- 0.30844 0.31283 0.31553 0.31919 0.32451 Beta virt. eigenvalues -- 0.32964 0.33535 0.34220 0.34505 0.35035 Beta virt. eigenvalues -- 0.35529 0.35713 0.36363 0.36634 0.37324 Beta virt. eigenvalues -- 0.37575 0.37827 0.37953 0.38659 0.39310 Beta virt. eigenvalues -- 0.39820 0.40056 0.40396 0.41501 0.41582 Beta virt. eigenvalues -- 0.41837 0.42231 0.42719 0.43376 0.43604 Beta virt. eigenvalues -- 0.44041 0.44421 0.45043 0.45275 0.45749 Beta virt. eigenvalues -- 0.46360 0.46889 0.47302 0.47845 0.48421 Beta virt. eigenvalues -- 0.48760 0.49238 0.49816 0.50517 0.51154 Beta virt. eigenvalues -- 0.51235 0.51594 0.52287 0.52463 0.52785 Beta virt. eigenvalues -- 0.53241 0.53807 0.54752 0.55245 0.55645 Beta virt. eigenvalues -- 0.55846 0.56858 0.57642 0.58220 0.58471 Beta virt. eigenvalues -- 0.59280 0.59515 0.59961 0.60571 0.61159 Beta virt. eigenvalues -- 0.61441 0.61893 0.62443 0.63015 0.63555 Beta virt. eigenvalues -- 0.64447 0.64824 0.65832 0.66471 0.67852 Beta virt. eigenvalues -- 0.68630 0.69025 0.69474 0.70145 0.70769 Beta virt. eigenvalues -- 0.71589 0.71902 0.72350 0.73047 0.73807 Beta virt. eigenvalues -- 0.74525 0.75288 0.75714 0.76718 0.77415 Beta virt. eigenvalues -- 0.77845 0.77949 0.79027 0.79536 0.80751 Beta virt. eigenvalues -- 0.81345 0.81674 0.82053 0.82387 0.83565 Beta virt. eigenvalues -- 0.84055 0.84131 0.84825 0.85313 0.85510 Beta virt. eigenvalues -- 0.86116 0.86256 0.87153 0.87757 0.88511 Beta virt. eigenvalues -- 0.88799 0.89179 0.89942 0.90632 0.90809 Beta virt. eigenvalues -- 0.91699 0.92708 0.93201 0.93887 0.94365 Beta virt. eigenvalues -- 0.94949 0.95505 0.95774 0.95903 0.96967 Beta virt. eigenvalues -- 0.97355 0.98974 0.99537 0.99849 1.00002 Beta virt. eigenvalues -- 1.00380 1.01447 1.02313 1.02837 1.03483 Beta virt. eigenvalues -- 1.04235 1.04408 1.04985 1.05733 1.05989 Beta virt. eigenvalues -- 1.07136 1.07357 1.07941 1.08603 1.09224 Beta virt. eigenvalues -- 1.10139 1.10489 1.10752 1.12087 1.12338 Beta virt. eigenvalues -- 1.12875 1.13522 1.14473 1.15446 1.15858 Beta virt. eigenvalues -- 1.16395 1.17203 1.17548 1.18093 1.18441 Beta virt. eigenvalues -- 1.19369 1.19932 1.21525 1.21595 1.22718 Beta virt. eigenvalues -- 1.23565 1.24326 1.24889 1.25472 1.26422 Beta virt. eigenvalues -- 1.27222 1.28294 1.28729 1.29453 1.30385 Beta virt. eigenvalues -- 1.31105 1.31962 1.32500 1.33887 1.34415 Beta virt. eigenvalues -- 1.35021 1.35681 1.35809 1.36656 1.37651 Beta virt. eigenvalues -- 1.39017 1.39230 1.40313 1.41164 1.41901 Beta virt. eigenvalues -- 1.42209 1.42523 1.42953 1.44169 1.45337 Beta virt. eigenvalues -- 1.46011 1.46304 1.47358 1.47456 1.48196 Beta virt. eigenvalues -- 1.49476 1.50524 1.50822 1.51481 1.51824 Beta virt. eigenvalues -- 1.52340 1.54407 1.54795 1.55151 1.55682 Beta virt. eigenvalues -- 1.56160 1.57132 1.57674 1.58677 1.58968 Beta virt. eigenvalues -- 1.59922 1.60509 1.60834 1.61928 1.62606 Beta virt. eigenvalues -- 1.63238 1.63812 1.64004 1.64516 1.65504 Beta virt. eigenvalues -- 1.66281 1.66658 1.67394 1.67880 1.67981 Beta virt. eigenvalues -- 1.69041 1.70056 1.70671 1.71896 1.72328 Beta virt. eigenvalues -- 1.73487 1.73848 1.74687 1.75778 1.76201 Beta virt. eigenvalues -- 1.77169 1.77698 1.77925 1.78716 1.80532 Beta virt. eigenvalues -- 1.80673 1.81633 1.81839 1.82410 1.83397 Beta virt. eigenvalues -- 1.83626 1.84115 1.85433 1.86452 1.87216 Beta virt. eigenvalues -- 1.89024 1.89918 1.90824 1.91678 1.92438 Beta virt. eigenvalues -- 1.93427 1.94329 1.94776 1.95425 1.95913 Beta virt. eigenvalues -- 1.97579 1.98161 1.98742 1.99859 2.00588 Beta virt. eigenvalues -- 2.01346 2.02547 2.03623 2.04280 2.04814 Beta virt. eigenvalues -- 2.05104 2.06922 2.07106 2.08617 2.09165 Beta virt. eigenvalues -- 2.10183 2.10921 2.12343 2.13503 2.13539 Beta virt. eigenvalues -- 2.15458 2.15693 2.16266 2.17049 2.18148 Beta virt. eigenvalues -- 2.18620 2.19567 2.20372 2.21399 2.21957 Beta virt. eigenvalues -- 2.23050 2.23882 2.25084 2.26152 2.26425 Beta virt. eigenvalues -- 2.27425 2.28466 2.32069 2.32569 2.33594 Beta virt. eigenvalues -- 2.34313 2.35766 2.35983 2.36790 2.38062 Beta virt. eigenvalues -- 2.38829 2.39492 2.42687 2.42738 2.44197 Beta virt. eigenvalues -- 2.45535 2.46420 2.47049 2.48749 2.49342 Beta virt. eigenvalues -- 2.51025 2.53609 2.54968 2.57252 2.58609 Beta virt. eigenvalues -- 2.61472 2.61605 2.62404 2.65393 2.66874 Beta virt. eigenvalues -- 2.68465 2.69921 2.71908 2.73690 2.76419 Beta virt. eigenvalues -- 2.78705 2.79716 2.81410 2.83543 2.84284 Beta virt. eigenvalues -- 2.86513 2.87331 2.91710 2.93570 2.95151 Beta virt. eigenvalues -- 2.97915 2.99091 3.01103 3.02813 3.04017 Beta virt. eigenvalues -- 3.06928 3.08162 3.10551 3.12354 3.19504 Beta virt. eigenvalues -- 3.20429 3.22238 3.24465 3.25521 3.27405 Beta virt. eigenvalues -- 3.28767 3.30138 3.31592 3.33080 3.33498 Beta virt. eigenvalues -- 3.35604 3.36426 3.39104 3.39881 3.40428 Beta virt. eigenvalues -- 3.42189 3.43419 3.44567 3.45755 3.47081 Beta virt. eigenvalues -- 3.47513 3.49111 3.50524 3.51308 3.52036 Beta virt. eigenvalues -- 3.53409 3.55333 3.55640 3.56662 3.58051 Beta virt. eigenvalues -- 3.58904 3.60676 3.61540 3.62043 3.62828 Beta virt. eigenvalues -- 3.63715 3.65668 3.66340 3.67058 3.68856 Beta virt. eigenvalues -- 3.69611 3.70764 3.71261 3.71720 3.73197 Beta virt. eigenvalues -- 3.74153 3.76194 3.76561 3.77175 3.77664 Beta virt. eigenvalues -- 3.79802 3.80980 3.81387 3.82446 3.82874 Beta virt. eigenvalues -- 3.84453 3.85439 3.87572 3.88331 3.89583 Beta virt. eigenvalues -- 3.91329 3.91582 3.92495 3.92614 3.93605 Beta virt. eigenvalues -- 3.94698 3.97636 3.98951 3.99538 4.00942 Beta virt. eigenvalues -- 4.01235 4.03072 4.03941 4.05845 4.06282 Beta virt. eigenvalues -- 4.06892 4.08140 4.10605 4.11974 4.13471 Beta virt. eigenvalues -- 4.14493 4.15329 4.16159 4.17626 4.18774 Beta virt. eigenvalues -- 4.20014 4.22139 4.23970 4.24809 4.25210 Beta virt. eigenvalues -- 4.25767 4.27226 4.28473 4.28559 4.30582 Beta virt. eigenvalues -- 4.31686 4.35433 4.35946 4.38117 4.38471 Beta virt. eigenvalues -- 4.41888 4.43081 4.44032 4.45480 4.45931 Beta virt. eigenvalues -- 4.47131 4.49094 4.51807 4.52120 4.52794 Beta virt. eigenvalues -- 4.53939 4.55616 4.56876 4.57614 4.59937 Beta virt. eigenvalues -- 4.61175 4.62365 4.62642 4.64093 4.64743 Beta virt. eigenvalues -- 4.66238 4.67016 4.67191 4.68502 4.70131 Beta virt. eigenvalues -- 4.72344 4.73194 4.73998 4.76744 4.77770 Beta virt. eigenvalues -- 4.78868 4.82299 4.84278 4.84930 4.86910 Beta virt. eigenvalues -- 4.88163 4.88826 4.89935 4.91642 4.93030 Beta virt. eigenvalues -- 4.94883 4.96793 4.98448 4.98734 5.00797 Beta virt. eigenvalues -- 5.02407 5.03393 5.05219 5.07006 5.07928 Beta virt. eigenvalues -- 5.09543 5.11901 5.12388 5.12987 5.16489 Beta virt. eigenvalues -- 5.16954 5.17987 5.19826 5.20592 5.21668 Beta virt. eigenvalues -- 5.23809 5.25595 5.26839 5.27926 5.30410 Beta virt. eigenvalues -- 5.31869 5.33053 5.34736 5.36092 5.36655 Beta virt. eigenvalues -- 5.37192 5.38124 5.40691 5.41665 5.42778 Beta virt. eigenvalues -- 5.44597 5.46574 5.48273 5.51232 5.52296 Beta virt. eigenvalues -- 5.53698 5.54843 5.59644 5.62276 5.62682 Beta virt. eigenvalues -- 5.63084 5.66670 5.69207 5.71454 5.74915 Beta virt. eigenvalues -- 5.78667 5.82666 5.85112 5.85432 5.88755 Beta virt. eigenvalues -- 5.90704 5.92001 5.93956 5.94455 5.97287 Beta virt. eigenvalues -- 5.98515 5.99740 6.01926 6.04103 6.08437 Beta virt. eigenvalues -- 6.12559 6.14002 6.16760 6.21291 6.21373 Beta virt. eigenvalues -- 6.23550 6.23962 6.34807 6.39028 6.43249 Beta virt. eigenvalues -- 6.47133 6.48173 6.51538 6.59012 6.60443 Beta virt. eigenvalues -- 6.63073 6.64401 6.65454 6.66863 6.67801 Beta virt. eigenvalues -- 6.68652 6.68848 6.71982 6.78385 6.79509 Beta virt. eigenvalues -- 6.79819 6.81848 6.88441 6.98102 6.99537 Beta virt. eigenvalues -- 7.05828 7.06928 7.18409 7.18855 7.20498 Beta virt. eigenvalues -- 7.25145 7.26262 7.29362 7.35351 7.35840 Beta virt. eigenvalues -- 7.46185 7.55283 7.64800 7.77189 7.95746 Beta virt. eigenvalues -- 7.96169 8.28799 8.32920 13.18353 14.62289 Beta virt. eigenvalues -- 16.66336 17.40004 17.62421 17.78828 18.11397 Beta virt. eigenvalues -- 18.34032 19.54335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.390408 0.418732 -0.016210 0.005697 -0.061154 -0.036041 2 C 0.418732 6.468276 0.328416 0.513720 -0.201557 -0.058845 3 H -0.016210 0.328416 0.383901 -0.013963 0.019082 -0.007068 4 H 0.005697 0.513720 -0.013963 0.418338 -0.087325 0.003416 5 C -0.061154 -0.201557 0.019082 -0.087325 6.050422 -0.047197 6 C -0.036041 -0.058845 -0.007068 0.003416 -0.047197 6.025879 7 H -0.031091 -0.051561 0.009924 -0.003445 -0.251555 0.418378 8 H -0.002266 0.000980 0.006410 0.001304 -0.177705 0.407906 9 C 0.006213 -0.014849 -0.008234 0.003354 0.158162 -0.014058 10 H 0.003121 -0.009915 -0.011709 -0.000014 -0.004619 -0.088148 11 H 0.001076 0.006929 -0.012670 0.001112 -0.010987 0.003051 12 C 0.002499 -0.011671 -0.003185 -0.001722 -0.021432 -0.020017 13 H 0.000691 -0.001855 -0.000829 -0.000286 0.015214 -0.040324 14 H 0.000188 0.001523 -0.000255 0.000003 -0.004740 0.044828 15 C 0.008746 0.026699 -0.011132 -0.030245 -0.558115 -0.067999 16 H -0.004426 -0.025309 0.007287 -0.003908 -0.082722 0.009886 17 H 0.001720 0.023772 -0.002061 -0.000619 -0.058124 -0.039668 18 H 0.000164 -0.029623 -0.003903 -0.007453 -0.076412 0.005283 19 O 0.010626 0.037907 -0.004300 0.006161 -0.755731 0.126094 20 H 0.008990 0.013680 -0.002270 0.011718 0.060591 0.000035 21 O 0.000113 0.000365 0.000031 0.000062 0.021647 -0.018061 22 O 0.000138 -0.000394 0.000058 -0.000059 -0.001783 -0.010746 7 8 9 10 11 12 1 H -0.031091 -0.002266 0.006213 0.003121 0.001076 0.002499 2 C -0.051561 0.000980 -0.014849 -0.009915 0.006929 -0.011671 3 H 0.009924 0.006410 -0.008234 -0.011709 -0.012670 -0.003185 4 H -0.003445 0.001304 0.003354 -0.000014 0.001112 -0.001722 5 C -0.251555 -0.177705 0.158162 -0.004619 -0.010987 -0.021432 6 C 0.418378 0.407906 -0.014058 -0.088148 0.003051 -0.020017 7 H 0.609972 0.075823 -0.039296 -0.027709 -0.010655 -0.001821 8 H 0.075823 0.556472 -0.067073 -0.014411 -0.005291 -0.016009 9 C -0.039296 -0.067073 5.921282 0.388737 0.469688 -0.297464 10 H -0.027709 -0.014411 0.388737 0.661996 0.015852 -0.067380 11 H -0.010655 -0.005291 0.469688 0.015852 0.430962 -0.096093 12 C -0.001821 -0.016009 -0.297464 -0.067380 -0.096093 6.255125 13 H -0.058326 -0.018275 0.018153 0.077054 0.004408 0.306153 14 H 0.023366 0.006097 -0.119770 -0.125468 -0.013699 0.394002 15 C 0.034847 -0.045645 -0.013519 -0.013971 -0.000299 -0.008708 16 H 0.010328 0.006978 -0.016590 -0.007179 -0.004437 0.005054 17 H 0.002594 -0.014805 0.002587 -0.004536 0.001616 -0.002604 18 H -0.000892 -0.006964 0.004267 0.001080 0.000913 0.000073 19 O 0.058527 0.021058 -0.012145 0.000716 0.001513 0.001652 20 H -0.022438 0.016605 -0.003416 0.001247 -0.000085 -0.000277 21 O -0.028237 -0.043492 -0.023431 -0.000136 0.004973 0.042861 22 O -0.000576 0.005938 -0.009502 -0.004555 -0.003695 -0.123636 13 14 15 16 17 18 1 H 0.000691 0.000188 0.008746 -0.004426 0.001720 0.000164 2 C -0.001855 0.001523 0.026699 -0.025309 0.023772 -0.029623 3 H -0.000829 -0.000255 -0.011132 0.007287 -0.002061 -0.003903 4 H -0.000286 0.000003 -0.030245 -0.003908 -0.000619 -0.007453 5 C 0.015214 -0.004740 -0.558115 -0.082722 -0.058124 -0.076412 6 C -0.040324 0.044828 -0.067999 0.009886 -0.039668 0.005283 7 H -0.058326 0.023366 0.034847 0.010328 0.002594 -0.000892 8 H -0.018275 0.006097 -0.045645 0.006978 -0.014805 -0.006964 9 C 0.018153 -0.119770 -0.013519 -0.016590 0.002587 0.004267 10 H 0.077054 -0.125468 -0.013971 -0.007179 -0.004536 0.001080 11 H 0.004408 -0.013699 -0.000299 -0.004437 0.001616 0.000913 12 C 0.306153 0.394002 -0.008708 0.005054 -0.002604 0.000073 13 H 0.652570 -0.239944 -0.005067 -0.001687 0.000112 -0.000071 14 H -0.239944 0.707603 0.005368 0.002169 -0.000170 0.000145 15 C -0.005067 0.005368 6.611633 0.359185 0.450159 0.489765 16 H -0.001687 0.002169 0.359185 0.369293 -0.000323 -0.006322 17 H 0.000112 -0.000170 0.450159 -0.000323 0.400130 0.000612 18 H -0.000071 0.000145 0.489765 -0.006322 0.000612 0.400633 19 O -0.000261 0.000150 0.060405 0.007958 0.027268 0.026261 20 H -0.000005 -0.000332 -0.050642 -0.001164 -0.009302 -0.003550 21 O 0.014453 0.016749 -0.005636 -0.001164 -0.001617 0.000056 22 O 0.041483 0.038301 0.000123 0.000125 0.000352 -0.000010 19 20 21 22 1 H 0.010626 0.008990 0.000113 0.000138 2 C 0.037907 0.013680 0.000365 -0.000394 3 H -0.004300 -0.002270 0.000031 0.000058 4 H 0.006161 0.011718 0.000062 -0.000059 5 C -0.755731 0.060591 0.021647 -0.001783 6 C 0.126094 0.000035 -0.018061 -0.010746 7 H 0.058527 -0.022438 -0.028237 -0.000576 8 H 0.021058 0.016605 -0.043492 0.005938 9 C -0.012145 -0.003416 -0.023431 -0.009502 10 H 0.000716 0.001247 -0.000136 -0.004555 11 H 0.001513 -0.000085 0.004973 -0.003695 12 C 0.001652 -0.000277 0.042861 -0.123636 13 H -0.000261 -0.000005 0.014453 0.041483 14 H 0.000150 -0.000332 0.016749 0.038301 15 C 0.060405 -0.050642 -0.005636 0.000123 16 H 0.007958 -0.001164 -0.001164 0.000125 17 H 0.027268 -0.009302 -0.001617 0.000352 18 H 0.026261 -0.003550 0.000056 -0.000010 19 O 9.175110 0.141057 -0.002390 -0.000140 20 H 0.141057 0.695753 0.000498 -0.000041 21 O -0.002390 0.000498 8.435083 -0.293548 22 O -0.000140 -0.000041 -0.293548 8.759653 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002241 0.000049 -0.000518 0.000119 0.002825 -0.000047 2 C 0.000049 0.001344 0.000560 -0.000022 0.001988 -0.002902 3 H -0.000518 0.000560 0.001748 -0.000341 -0.002101 -0.002016 4 H 0.000119 -0.000022 -0.000341 -0.000118 0.000146 -0.000091 5 C 0.002825 0.001988 -0.002101 0.000146 0.019455 -0.003565 6 C -0.000047 -0.002902 -0.002016 -0.000091 -0.003565 -0.002105 7 H 0.000227 0.001087 0.000052 -0.000092 0.001650 -0.004796 8 H -0.000353 -0.000409 -0.000026 -0.000013 -0.009160 -0.000255 9 C -0.003030 -0.000126 0.002801 0.000371 -0.002344 0.004487 10 H -0.000318 -0.000711 -0.000225 0.000127 -0.003135 0.012285 11 H -0.001226 -0.000854 -0.000289 0.000064 -0.007112 0.003202 12 C -0.000337 -0.000455 0.000135 0.000015 -0.002328 -0.005659 13 H 0.000105 0.000203 -0.000070 0.000046 -0.000253 0.006096 14 H -0.000074 -0.000175 0.000077 -0.000024 0.000935 -0.008530 15 C 0.000853 0.000448 -0.000344 -0.000267 0.004629 -0.003823 16 H 0.000057 0.000010 -0.000139 -0.000061 -0.000168 -0.000245 17 H -0.000097 -0.000213 -0.000057 -0.000036 0.000567 -0.000094 18 H -0.000052 0.000411 0.000367 0.000125 -0.000968 -0.000042 19 O -0.001005 -0.000721 0.000321 0.000111 -0.003840 0.001670 20 H 0.000493 0.000368 -0.000030 -0.000045 0.001745 -0.001123 21 O 0.000057 0.000145 0.000079 0.000012 0.002512 0.008883 22 O 0.000010 0.000034 -0.000012 0.000003 -0.000778 -0.001854 7 8 9 10 11 12 1 H 0.000227 -0.000353 -0.003030 -0.000318 -0.001226 -0.000337 2 C 0.001087 -0.000409 -0.000126 -0.000711 -0.000854 -0.000455 3 H 0.000052 -0.000026 0.002801 -0.000225 -0.000289 0.000135 4 H -0.000092 -0.000013 0.000371 0.000127 0.000064 0.000015 5 C 0.001650 -0.009160 -0.002344 -0.003135 -0.007112 -0.002328 6 C -0.004796 -0.000255 0.004487 0.012285 0.003202 -0.005659 7 H -0.006776 -0.001226 0.006809 0.001401 0.002756 -0.000414 8 H -0.001226 0.015957 -0.003428 0.001373 0.003773 0.001654 9 C 0.006809 -0.003428 0.035737 -0.011130 -0.007398 -0.015909 10 H 0.001401 0.001373 -0.011130 0.005133 0.001385 -0.009161 11 H 0.002756 0.003773 -0.007398 0.001385 0.021219 -0.012985 12 C -0.000414 0.001654 -0.015909 -0.009161 -0.012985 0.000974 13 H 0.002129 0.001961 -0.003314 -0.000636 0.003448 -0.007902 14 H -0.002643 -0.001630 -0.007889 0.002772 -0.007543 0.031707 15 C -0.001436 -0.004123 0.001411 0.001068 -0.001024 0.000637 16 H -0.000325 0.000149 0.000317 0.001020 0.000339 0.000110 17 H -0.000209 0.000369 0.000345 0.000381 0.000329 -0.000148 18 H 0.000143 0.000099 -0.000338 -0.000502 -0.000229 0.000079 19 O -0.000030 0.002049 0.001273 0.000130 0.000521 0.000370 20 H 0.000735 -0.000879 -0.000938 -0.000150 -0.000207 -0.000266 21 O 0.000033 -0.007087 0.013552 -0.001698 0.000815 0.001323 22 O 0.001296 0.002003 -0.002217 -0.000223 -0.000376 -0.002435 13 14 15 16 17 18 1 H 0.000105 -0.000074 0.000853 0.000057 -0.000097 -0.000052 2 C 0.000203 -0.000175 0.000448 0.000010 -0.000213 0.000411 3 H -0.000070 0.000077 -0.000344 -0.000139 -0.000057 0.000367 4 H 0.000046 -0.000024 -0.000267 -0.000061 -0.000036 0.000125 5 C -0.000253 0.000935 0.004629 -0.000168 0.000567 -0.000968 6 C 0.006096 -0.008530 -0.003823 -0.000245 -0.000094 -0.000042 7 H 0.002129 -0.002643 -0.001436 -0.000325 -0.000209 0.000143 8 H 0.001961 -0.001630 -0.004123 0.000149 0.000369 0.000099 9 C -0.003314 -0.007889 0.001411 0.000317 0.000345 -0.000338 10 H -0.000636 0.002772 0.001068 0.001020 0.000381 -0.000502 11 H 0.003448 -0.007543 -0.001024 0.000339 0.000329 -0.000229 12 C -0.007902 0.031707 0.000637 0.000110 -0.000148 0.000079 13 H 0.012687 -0.001355 0.000653 0.000193 -0.000019 -0.000020 14 H -0.001355 0.015979 -0.000522 -0.000232 -0.000023 0.000030 15 C 0.000653 -0.000522 0.004646 -0.001849 -0.000965 0.000283 16 H 0.000193 -0.000232 -0.001849 0.000410 -0.000289 0.000474 17 H -0.000019 -0.000023 -0.000965 -0.000289 -0.000358 0.000335 18 H -0.000020 0.000030 0.000283 0.000474 0.000335 -0.000237 19 O -0.000091 0.000022 -0.002054 0.000211 0.000244 0.000076 20 H 0.000024 0.000021 0.000743 0.000018 -0.000063 -0.000045 21 O -0.010307 -0.020167 0.000689 -0.000079 0.000098 -0.000005 22 O 0.004475 0.009521 0.000042 0.000053 -0.000010 -0.000002 19 20 21 22 1 H -0.001005 0.000493 0.000057 0.000010 2 C -0.000721 0.000368 0.000145 0.000034 3 H 0.000321 -0.000030 0.000079 -0.000012 4 H 0.000111 -0.000045 0.000012 0.000003 5 C -0.003840 0.001745 0.002512 -0.000778 6 C 0.001670 -0.001123 0.008883 -0.001854 7 H -0.000030 0.000735 0.000033 0.001296 8 H 0.002049 -0.000879 -0.007087 0.002003 9 C 0.001273 -0.000938 0.013552 -0.002217 10 H 0.000130 -0.000150 -0.001698 -0.000223 11 H 0.000521 -0.000207 0.000815 -0.000376 12 C 0.000370 -0.000266 0.001323 -0.002435 13 H -0.000091 0.000024 -0.010307 0.004475 14 H 0.000022 0.000021 -0.020167 0.009521 15 C -0.002054 0.000743 0.000689 0.000042 16 H 0.000211 0.000018 -0.000079 0.000053 17 H 0.000244 -0.000063 0.000098 -0.000010 18 H 0.000076 -0.000045 -0.000005 -0.000002 19 O 0.002224 -0.001184 -0.000334 0.000068 20 H -0.001184 0.000693 0.000139 -0.000055 21 O -0.000334 0.000139 0.453129 -0.157391 22 O 0.000068 -0.000055 -0.157391 0.858162 Mulliken charges and spin densities: 1 2 1 H 0.292067 -0.000024 2 C -1.435421 0.000057 3 H 0.342681 -0.000030 4 H 0.184154 0.000030 5 C 2.076037 0.000700 6 C -0.596583 -0.000525 7 H 0.283844 0.000369 8 H 0.306365 0.000797 9 C -0.333095 0.009042 10 H 0.229948 -0.000813 11 H 0.215818 -0.001392 12 C -0.335401 -0.020997 13 H 0.236638 0.008052 14 H 0.263887 0.010255 15 C -1.235949 -0.000303 16 H 0.376967 -0.000027 17 H 0.222909 0.000087 18 H 0.205948 -0.000019 19 O -0.927497 0.000032 20 H 0.143348 -0.000005 21 O -0.119179 0.284398 22 O -0.397487 0.710314 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.616518 0.000034 5 C 2.076037 0.000700 6 C -0.006374 0.000641 9 C 0.112670 0.006837 12 C 0.165125 -0.002690 15 C -0.430124 -0.000262 19 O -0.784149 0.000027 21 O -0.119179 0.284398 22 O -0.397487 0.710314 APT charges: 1 1 H -0.021593 2 C -0.028397 3 H -0.001944 4 H -0.004801 5 C 0.534055 6 C 0.011620 7 H -0.047875 8 H -0.005854 9 C 0.042745 10 H -0.005666 11 H -0.010520 12 C 0.425938 13 H -0.018847 14 H -0.033234 15 C -0.005944 16 H 0.001472 17 H -0.001904 18 H -0.003884 19 O -0.642995 20 H 0.236525 21 O -0.327642 22 O -0.091255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.056736 5 C 0.534055 6 C -0.042109 9 C 0.026559 12 C 0.373857 15 C -0.010260 19 O -0.406470 21 O -0.327642 22 O -0.091255 Electronic spatial extent (au): = 1815.5798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5511 Y= 3.1766 Z= -0.4135 Tot= 3.5592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5463 YY= -57.9327 ZZ= -51.8966 XY= 1.7523 XZ= 0.9257 YZ= -0.0827 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4211 YY= 2.1925 ZZ= 8.2286 XY= 1.7523 XZ= 0.9257 YZ= -0.0827 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.1323 YYY= -1.5952 ZZZ= -12.8124 XYY= 11.8177 XXY= 22.8720 XXZ= 2.0470 XZZ= -0.7694 YZZ= -3.8229 YYZ= 1.0846 XYZ= 2.1832 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1940.0281 YYYY= -313.0390 ZZZZ= -225.1201 XXXY= 24.3326 XXXZ= 16.4851 YYYX= -3.2099 YYYZ= 2.1447 ZZZX= 29.2698 ZZZY= 11.2110 XXYY= -360.9229 XXZZ= -306.9731 YYZZ= -90.1072 XXYZ= 1.7338 YYXZ= -0.4290 ZZXY= 6.2682 N-N= 4.821050657283D+02 E-N=-2.044170630274D+03 KE= 4.593160975506D+02 Exact polarizability: 106.327 -3.100 83.204 -2.269 -0.256 81.083 Approx polarizability: 98.669 -2.237 90.939 -2.429 0.386 91.046 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00175 -0.00063 -0.00058 2 C(13) 0.00003 0.03454 0.01233 0.01152 3 H(1) 0.00000 -0.01959 -0.00699 -0.00653 4 H(1) 0.00000 0.01911 0.00682 0.00637 5 C(13) 0.00001 0.00699 0.00249 0.00233 6 C(13) -0.00008 -0.09330 -0.03329 -0.03112 7 H(1) 0.00004 0.15900 0.05673 0.05304 8 H(1) 0.00021 0.93465 0.33351 0.31177 9 C(13) -0.00094 -1.05788 -0.37748 -0.35287 10 H(1) -0.00011 -0.51388 -0.18337 -0.17141 11 H(1) -0.00039 -1.74225 -0.62168 -0.58115 12 C(13) -0.01085 -12.19975 -4.35317 -4.06940 13 H(1) 0.00461 20.58915 7.34672 6.86780 14 H(1) 0.00552 24.65515 8.79757 8.22407 15 C(13) 0.00001 0.00617 0.00220 0.00206 16 H(1) 0.00000 0.00049 0.00017 0.00016 17 H(1) 0.00000 -0.00503 -0.00180 -0.00168 18 H(1) 0.00000 -0.00739 -0.00264 -0.00246 19 O(17) -0.00001 0.00360 0.00128 0.00120 20 H(1) 0.00000 0.00037 0.00013 0.00012 21 O(17) 0.03906 -23.67799 -8.44889 -7.89813 22 O(17) 0.03947 -23.92540 -8.53718 -7.98065 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000951 -0.000403 -0.000549 2 Atom 0.001146 -0.000440 -0.000706 3 Atom 0.000976 -0.000296 -0.000681 4 Atom 0.000775 -0.000349 -0.000425 5 Atom 0.002394 -0.001208 -0.001186 6 Atom 0.005685 -0.002398 -0.003287 7 Atom 0.003507 -0.002319 -0.001188 8 Atom 0.008237 -0.003831 -0.004406 9 Atom 0.004517 -0.000929 -0.003588 10 Atom 0.004665 -0.002485 -0.002180 11 Atom 0.001873 0.000375 -0.002248 12 Atom 0.001343 0.010404 -0.011746 13 Atom -0.001126 0.004095 -0.002968 14 Atom -0.005842 0.015072 -0.009230 15 Atom 0.001632 -0.000932 -0.000700 16 Atom 0.001440 -0.000941 -0.000499 17 Atom 0.001712 -0.000950 -0.000762 18 Atom 0.000951 -0.000528 -0.000423 19 Atom 0.001364 -0.000710 -0.000655 20 Atom 0.001218 -0.000704 -0.000514 21 Atom -0.544627 -0.407356 0.951982 22 Atom -0.986146 -0.787241 1.773387 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000608 0.000358 -0.000149 2 Atom -0.000667 0.000066 -0.000043 3 Atom -0.000816 -0.000128 0.000063 4 Atom -0.000294 0.000009 -0.000004 5 Atom -0.000316 0.000011 0.000010 6 Atom -0.002137 0.001431 -0.000892 7 Atom -0.001221 0.002560 -0.000620 8 Atom 0.002455 0.001455 0.000410 9 Atom -0.006076 -0.000801 0.000578 10 Atom -0.004103 -0.004336 0.002201 11 Atom -0.003515 -0.000197 0.000293 12 Atom -0.013636 0.000561 -0.004852 13 Atom -0.009800 0.006406 -0.010301 14 Atom -0.007513 -0.001870 0.002865 15 Atom 0.000046 -0.000700 0.000004 16 Atom -0.000316 -0.001048 0.000153 17 Atom 0.000658 -0.000937 -0.000216 18 Atom 0.000052 -0.000381 -0.000011 19 Atom 0.000203 0.000291 0.000027 20 Atom 0.000127 0.000603 0.000045 21 Atom 0.309195 0.740330 0.809342 22 Atom 0.624520 1.340342 1.512854 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0006 -0.344 -0.123 -0.115 0.1557 0.7716 0.6167 1 H(1) Bbb -0.0006 -0.332 -0.119 -0.111 -0.3776 -0.5304 0.7590 Bcc 0.0013 0.676 0.241 0.225 0.9128 -0.3511 0.2088 Baa -0.0007 -0.096 -0.034 -0.032 0.1281 0.4449 0.8864 2 C(13) Bbb -0.0007 -0.090 -0.032 -0.030 0.3200 0.8274 -0.4616 Bcc 0.0014 0.187 0.067 0.062 0.9387 -0.3428 0.0364 Baa -0.0007 -0.370 -0.132 -0.124 0.4251 0.8932 -0.1468 3 H(1) Bbb -0.0007 -0.368 -0.131 -0.123 0.1258 0.1024 0.9868 Bcc 0.0014 0.739 0.264 0.246 0.8964 -0.4379 -0.0688 Baa -0.0004 -0.227 -0.081 -0.076 0.0746 0.3324 0.9402 4 H(1) Bbb -0.0004 -0.225 -0.080 -0.075 0.2269 0.9124 -0.3406 Bcc 0.0008 0.452 0.161 0.151 0.9711 -0.2387 0.0073 Baa -0.0012 -0.166 -0.059 -0.055 0.0852 0.9733 -0.2131 5 C(13) Bbb -0.0012 -0.159 -0.057 -0.053 0.0157 0.2125 0.9770 Bcc 0.0024 0.325 0.116 0.108 0.9962 -0.0866 0.0028 Baa -0.0038 -0.515 -0.184 -0.172 -0.0148 0.5099 0.8601 6 C(13) Bbb -0.0026 -0.354 -0.126 -0.118 0.2947 0.8242 -0.4835 Bcc 0.0065 0.869 0.310 0.290 0.9555 -0.2463 0.1625 Baa -0.0026 -1.386 -0.495 -0.462 0.0626 0.9506 0.3041 7 H(1) Bbb -0.0023 -1.224 -0.437 -0.408 -0.4344 -0.2483 0.8658 Bcc 0.0049 2.610 0.931 0.871 0.8986 -0.1863 0.3974 Baa -0.0046 -2.467 -0.880 -0.823 -0.0329 -0.3765 0.9258 8 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.2200 0.9064 0.3608 Bcc 0.0089 4.742 1.692 1.582 0.9750 0.1918 0.1127 Baa -0.0049 -0.653 -0.233 -0.218 0.5406 0.8403 -0.0417 9 C(13) Bbb -0.0037 -0.492 -0.176 -0.164 0.0908 -0.0090 0.9958 Bcc 0.0085 1.145 0.409 0.382 0.8364 -0.5421 -0.0811 Baa -0.0045 -2.423 -0.865 -0.808 0.0368 0.7637 -0.6445 10 H(1) Bbb -0.0042 -2.220 -0.792 -0.741 0.5589 0.5189 0.6468 Bcc 0.0087 4.643 1.657 1.549 0.8284 -0.3841 -0.4078 Baa -0.0025 -1.341 -0.479 -0.447 0.5666 0.7286 -0.3849 11 H(1) Bbb -0.0022 -1.185 -0.423 -0.395 0.2773 0.2713 0.9217 Bcc 0.0047 2.526 0.901 0.843 0.7759 -0.6289 -0.0483 Baa -0.0134 -1.803 -0.643 -0.601 0.2839 0.3445 0.8948 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 0.7700 0.4743 -0.4269 Bcc 0.0208 2.792 0.996 0.931 -0.5714 0.8102 -0.1306 Baa -0.0104 -5.551 -1.981 -1.852 0.1577 0.6406 0.7515 13 H(1) Bbb -0.0080 -4.291 -1.531 -1.431 0.8437 0.3081 -0.4396 Bcc 0.0184 9.843 3.512 3.283 -0.5131 0.7034 -0.4918 Baa -0.0101 -5.375 -1.918 -1.793 0.4543 0.0343 0.8902 14 H(1) Bbb -0.0078 -4.172 -1.489 -1.392 0.8358 0.3293 -0.4393 Bcc 0.0179 9.547 3.407 3.184 -0.3082 0.9436 0.1209 Baa -0.0009 -0.126 -0.045 -0.042 -0.1076 0.9364 -0.3341 15 C(13) Bbb -0.0009 -0.119 -0.043 -0.040 0.2448 0.3507 0.9039 Bcc 0.0018 0.245 0.087 0.082 0.9636 0.0155 -0.2670 Baa -0.0010 -0.528 -0.188 -0.176 -0.0495 0.9186 -0.3921 16 H(1) Bbb -0.0010 -0.508 -0.181 -0.169 0.4132 0.3763 0.8293 Bcc 0.0019 1.036 0.370 0.346 0.9093 -0.1210 -0.3981 Baa -0.0011 -0.589 -0.210 -0.197 -0.2529 0.9639 -0.0831 17 H(1) Bbb -0.0011 -0.574 -0.205 -0.191 0.2816 0.1556 0.9468 Bcc 0.0022 1.163 0.415 0.388 0.9256 0.2161 -0.3108 Baa -0.0005 -0.283 -0.101 -0.094 -0.0962 0.9655 -0.2422 18 H(1) Bbb -0.0005 -0.278 -0.099 -0.093 0.2333 0.2584 0.9374 Bcc 0.0011 0.561 0.200 0.187 0.9676 0.0336 -0.2501 Baa -0.0007 0.053 0.019 0.018 -0.1012 0.9943 0.0328 19 O(17) Bbb -0.0007 0.050 0.018 0.017 -0.1353 -0.0464 0.9897 Bcc 0.0014 -0.103 -0.037 -0.034 0.9856 0.0957 0.1392 Baa -0.0007 -0.381 -0.136 -0.127 0.0694 0.9079 -0.4135 20 H(1) Bbb -0.0007 -0.374 -0.133 -0.125 -0.2976 0.4145 0.8600 Bcc 0.0014 0.755 0.270 0.252 0.9521 0.0634 0.2990 Baa -0.8541 61.805 22.053 20.616 0.8597 0.2306 -0.4557 21 O(17) Bbb -0.7713 55.807 19.913 18.615 -0.3751 0.8906 -0.2571 Bcc 1.6254 -117.612 -41.967 -39.231 0.3466 0.3920 0.8522 Baa -1.5320 110.854 39.555 36.977 0.9366 -0.1978 -0.2892 22 O(17) Bbb -1.4887 107.720 38.437 35.932 0.0541 0.8972 -0.4383 Bcc 3.0207 -218.574 -77.993 -72.908 0.3462 0.3949 0.8510 --------------------------------------------------------------------------------- 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 --- -10.3376 -4.4224 -0.0011 0.0001 0.0006 0.3869 Low frequencies --- 28.7727 56.7630 83.6214 Diagonal vibrational polarizability: 39.5520878 26.1490796 66.4607322 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 -- 28.5968 56.7622 83.5987 Red. masses -- 3.5344 8.9556 2.9607 Frc consts -- 0.0017 0.0170 0.0122 IR Inten -- 1.9803 1.5815 0.1496 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.10 -0.20 0.07 0.08 0.04 -0.31 -0.13 -0.08 2 6 0.02 0.00 -0.17 0.04 0.07 0.04 -0.12 -0.04 -0.03 3 1 0.00 0.06 -0.22 0.10 0.03 0.05 -0.06 0.05 -0.16 4 1 0.01 0.04 -0.23 0.04 0.16 0.04 -0.08 -0.10 0.16 5 6 -0.01 0.01 -0.01 -0.07 0.01 0.02 0.02 0.03 -0.02 6 6 0.02 -0.04 0.11 -0.08 -0.12 -0.02 -0.01 0.15 -0.09 7 1 0.11 -0.02 0.12 -0.08 -0.12 -0.01 -0.06 0.32 -0.06 8 1 -0.03 -0.06 0.11 -0.16 -0.15 -0.03 0.02 0.14 -0.26 9 6 0.00 -0.11 0.20 0.01 -0.19 -0.02 0.01 0.03 0.04 10 1 0.04 -0.24 0.17 0.10 -0.28 -0.04 -0.02 -0.11 0.01 11 1 -0.04 -0.10 0.34 -0.01 -0.18 0.09 0.05 0.06 0.16 12 6 -0.01 0.01 0.15 -0.03 -0.12 -0.13 0.02 0.01 0.07 13 1 -0.05 0.21 0.17 -0.12 -0.03 -0.14 0.06 0.21 0.10 14 1 -0.02 -0.06 0.27 -0.02 -0.14 -0.13 0.07 -0.14 0.24 15 6 -0.13 0.13 0.02 -0.09 0.02 0.02 0.14 0.06 0.01 16 1 -0.20 0.20 -0.01 0.01 -0.03 0.01 -0.03 0.19 -0.03 17 1 -0.13 0.15 0.15 -0.19 -0.03 0.00 0.36 0.18 0.06 18 1 -0.15 0.13 -0.07 -0.10 0.14 0.05 0.16 -0.18 0.01 19 8 0.03 -0.04 0.02 -0.19 0.08 0.03 0.07 -0.06 0.05 20 1 0.13 -0.13 0.01 -0.20 0.08 0.03 0.04 -0.11 0.03 21 8 0.04 -0.03 -0.10 0.06 -0.12 -0.28 -0.11 -0.11 -0.15 22 8 0.02 0.07 -0.19 0.32 0.31 0.33 -0.01 -0.03 0.11 4 5 6 A A A Frequencies -- 127.8016 194.1985 234.8087 Red. masses -- 3.0796 3.0464 1.1501 Frc consts -- 0.0296 0.0677 0.0374 IR Inten -- 1.1496 0.2073 20.2514 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.08 0.07 0.21 0.03 -0.02 0.05 0.04 0.01 2 6 0.10 -0.01 0.01 0.17 0.03 -0.02 -0.06 -0.02 -0.03 3 1 -0.04 -0.07 0.16 0.23 -0.01 -0.01 -0.18 -0.03 0.06 4 1 0.06 -0.02 -0.22 0.17 0.13 -0.03 -0.08 -0.09 -0.16 5 6 0.05 -0.03 0.04 0.05 -0.04 -0.04 -0.01 0.01 -0.01 6 6 0.07 -0.05 0.14 0.03 -0.12 -0.12 -0.01 0.04 -0.02 7 1 0.12 -0.26 0.09 0.03 -0.15 -0.12 -0.03 0.06 -0.01 8 1 0.10 -0.01 0.35 0.04 -0.11 -0.06 -0.01 0.03 -0.06 9 6 0.00 0.14 -0.02 -0.08 -0.05 -0.07 0.01 0.01 0.00 10 1 -0.03 0.35 0.02 -0.22 -0.02 -0.07 0.01 -0.01 0.00 11 1 -0.02 0.11 -0.25 -0.13 -0.08 -0.15 0.03 0.02 0.03 12 6 0.00 0.07 -0.01 -0.02 0.07 0.17 0.03 0.00 0.03 13 1 0.00 0.20 0.00 0.17 0.29 0.21 0.06 0.04 0.04 14 1 0.08 -0.06 0.08 -0.14 -0.02 0.43 0.02 -0.02 0.08 15 6 -0.07 -0.05 0.02 0.16 0.01 -0.01 0.01 0.02 0.00 16 1 0.06 -0.16 0.05 0.22 0.02 -0.05 0.44 -0.21 -0.02 17 1 -0.25 -0.15 -0.02 0.15 0.01 -0.02 -0.37 -0.21 -0.16 18 1 -0.10 0.14 0.00 0.17 0.04 0.08 0.00 0.46 0.18 19 8 0.10 -0.01 -0.02 -0.14 0.01 0.06 0.01 -0.03 0.02 20 1 0.15 0.02 -0.01 -0.22 -0.03 0.05 -0.40 0.19 0.04 21 8 -0.16 -0.05 -0.19 -0.06 0.01 0.00 0.02 -0.01 0.00 22 8 -0.07 -0.02 0.07 -0.07 0.05 -0.01 0.02 -0.01 -0.01 7 8 9 A A A Frequencies -- 254.6548 267.6320 287.2575 Red. masses -- 1.7550 1.2234 1.0321 Frc consts -- 0.0671 0.0516 0.0502 IR Inten -- 1.5839 8.3047 73.9198 Atom AN X Y Z X Y Z X Y Z 1 1 0.37 0.17 0.07 0.33 0.27 0.17 -0.14 -0.06 -0.03 2 6 0.07 0.02 -0.02 -0.05 0.01 0.03 0.00 0.01 0.01 3 1 -0.15 -0.07 0.21 -0.39 -0.12 0.38 0.11 0.04 -0.09 4 1 0.01 -0.03 -0.35 -0.12 -0.16 -0.42 0.02 0.05 0.16 5 6 0.03 0.00 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 6 6 0.01 0.01 -0.02 -0.02 0.01 -0.04 -0.01 0.01 -0.02 7 1 0.00 0.16 0.01 -0.05 0.00 -0.04 -0.02 0.05 -0.01 8 1 0.01 0.00 -0.15 -0.02 0.01 -0.03 0.00 0.01 -0.05 9 6 -0.01 -0.08 0.10 -0.01 0.01 -0.06 0.00 -0.01 -0.01 10 1 0.16 -0.33 0.05 -0.09 0.08 -0.04 0.00 -0.03 -0.01 11 1 -0.10 -0.08 0.37 0.02 0.02 -0.14 0.00 0.00 0.02 12 6 -0.08 0.00 -0.10 0.03 -0.02 0.04 0.00 0.00 0.01 13 1 -0.24 -0.13 -0.13 0.11 0.03 0.06 0.02 0.01 0.01 14 1 -0.03 0.07 -0.27 -0.01 -0.04 0.12 -0.01 0.00 0.02 15 6 0.08 0.02 0.00 -0.01 0.03 0.01 0.00 -0.01 -0.01 16 1 0.15 0.01 -0.03 -0.12 0.10 0.00 0.24 -0.15 0.00 17 1 0.05 0.00 -0.02 0.09 0.08 0.06 -0.24 -0.14 -0.11 18 1 0.09 0.07 0.07 0.00 -0.09 -0.03 -0.01 0.26 0.08 19 8 0.03 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.01 20 1 0.11 -0.07 0.00 0.29 -0.22 -0.01 0.68 -0.45 -0.04 21 8 -0.07 0.05 0.01 0.04 -0.03 0.01 0.00 0.00 0.00 22 8 -0.07 0.00 0.04 0.04 0.01 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 341.9673 356.9212 358.1289 Red. masses -- 3.0775 2.9529 2.5455 Frc consts -- 0.2120 0.2216 0.1924 IR Inten -- 1.2962 7.5666 1.2215 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.02 -0.04 -0.01 0.17 0.19 0.31 -0.08 -0.13 2 6 -0.06 0.00 -0.02 0.10 0.03 0.15 0.12 0.05 -0.11 3 1 -0.10 0.06 -0.06 0.29 -0.12 0.21 0.17 0.06 -0.16 4 1 -0.05 -0.08 0.02 0.12 0.14 0.33 0.08 0.25 -0.24 5 6 0.01 0.04 -0.02 0.04 -0.03 -0.01 -0.02 0.01 0.04 6 6 0.00 -0.04 0.10 -0.02 0.03 -0.12 -0.04 0.15 -0.01 7 1 0.14 -0.22 0.06 -0.13 0.17 -0.09 -0.13 0.29 0.02 8 1 -0.05 -0.04 0.30 0.02 0.03 -0.28 0.05 0.17 -0.17 9 6 -0.07 0.03 0.02 -0.05 -0.03 -0.07 -0.02 0.10 0.02 10 1 -0.16 0.27 0.07 -0.14 -0.04 -0.07 -0.09 0.17 0.03 11 1 0.02 0.03 -0.24 0.00 -0.01 -0.08 0.13 0.14 -0.06 12 6 -0.10 -0.18 0.03 -0.06 -0.08 0.02 -0.03 -0.09 0.01 13 1 -0.18 -0.30 0.01 -0.01 -0.10 0.02 -0.08 -0.18 -0.01 14 1 -0.02 -0.15 -0.12 -0.07 -0.07 0.02 0.05 -0.09 -0.10 15 6 0.18 0.05 0.00 -0.12 0.12 0.01 -0.03 -0.15 -0.01 16 1 0.33 0.05 -0.09 -0.13 0.17 -0.03 -0.09 -0.27 0.14 17 1 0.20 0.04 -0.07 -0.27 0.08 0.21 0.01 -0.16 -0.19 18 1 0.22 0.08 0.23 -0.16 0.29 -0.12 -0.03 -0.26 -0.09 19 8 0.07 0.06 -0.09 0.18 -0.11 -0.02 -0.02 -0.05 0.11 20 1 0.13 0.12 -0.07 -0.12 0.07 0.00 -0.09 -0.11 0.09 21 8 -0.02 -0.13 0.06 -0.03 -0.05 0.04 0.01 -0.08 0.03 22 8 -0.03 0.15 -0.06 -0.03 0.08 -0.03 0.01 0.07 -0.03 13 14 15 A A A Frequencies -- 461.0548 472.4763 493.0862 Red. masses -- 2.9049 2.6951 3.0702 Frc consts -- 0.3638 0.3545 0.4398 IR Inten -- 2.4341 11.3177 11.3256 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.24 0.16 -0.17 0.32 0.06 -0.21 -0.05 0.01 2 6 0.04 -0.02 0.08 -0.08 0.18 0.02 -0.05 -0.10 0.02 3 1 0.19 -0.24 0.24 -0.03 0.09 0.09 -0.28 0.03 0.02 4 1 0.05 0.07 0.19 -0.06 0.16 0.12 -0.01 -0.46 0.04 5 6 -0.04 -0.08 -0.14 -0.01 0.14 -0.07 0.17 0.03 -0.02 6 6 0.05 0.06 0.07 0.00 -0.07 0.03 0.18 -0.02 -0.06 7 1 0.22 0.03 0.07 0.18 -0.32 -0.02 0.21 0.00 -0.06 8 1 0.14 0.10 0.16 -0.18 -0.10 0.30 0.20 -0.02 -0.06 9 6 0.03 0.13 0.13 -0.01 -0.06 -0.01 0.10 0.00 0.00 10 1 0.05 0.19 0.14 0.01 -0.08 -0.01 0.09 -0.06 -0.01 11 1 0.09 0.15 0.06 -0.05 -0.07 0.01 0.05 -0.02 0.04 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.05 -0.01 13 1 -0.15 -0.10 -0.03 0.00 0.03 0.00 0.01 -0.16 -0.03 14 1 0.14 0.00 -0.17 -0.05 0.02 0.02 0.14 -0.07 -0.11 15 6 0.03 0.08 -0.12 0.02 -0.04 -0.16 -0.07 0.00 -0.08 16 1 0.07 0.20 -0.27 -0.03 -0.20 0.03 -0.23 -0.07 0.08 17 1 0.05 0.11 0.01 0.07 -0.05 -0.42 -0.21 -0.05 -0.01 18 1 0.04 0.12 -0.02 0.02 -0.18 -0.21 -0.14 0.06 -0.42 19 8 -0.17 -0.14 -0.03 0.10 -0.10 0.14 -0.08 0.10 0.12 20 1 -0.18 -0.30 -0.07 -0.16 -0.22 0.08 -0.07 -0.07 0.08 21 8 0.02 -0.02 -0.01 0.00 0.02 -0.01 -0.08 -0.05 0.04 22 8 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.09 0.11 -0.02 16 17 18 A A A Frequencies -- 577.2082 751.1607 776.4762 Red. masses -- 3.3278 1.4529 2.6957 Frc consts -- 0.6532 0.4830 0.9576 IR Inten -- 8.4730 0.6656 1.1066 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.06 0.01 0.07 -0.10 0.01 -0.12 0.19 -0.03 2 6 -0.02 0.06 -0.01 0.04 -0.08 0.02 -0.07 0.17 -0.03 3 1 0.11 -0.04 0.02 0.06 -0.09 0.01 -0.11 0.19 -0.04 4 1 -0.05 0.27 -0.05 0.04 -0.06 0.01 -0.07 0.15 -0.01 5 6 -0.13 -0.02 0.01 0.01 0.01 0.00 0.03 -0.02 -0.02 6 6 -0.03 0.00 0.04 -0.06 0.07 0.00 0.15 -0.02 -0.13 7 1 -0.07 -0.09 0.02 0.00 -0.38 -0.10 0.27 -0.27 -0.18 8 1 -0.12 -0.03 0.07 -0.01 0.13 0.44 0.27 0.06 0.18 9 6 0.22 -0.04 -0.07 -0.06 0.07 -0.06 -0.04 0.08 0.01 10 1 0.41 -0.21 -0.09 0.12 -0.43 -0.15 -0.08 -0.26 -0.06 11 1 0.21 -0.02 0.18 -0.05 0.14 0.50 -0.12 0.09 0.29 12 6 0.20 -0.02 -0.03 -0.02 0.01 -0.03 -0.03 0.03 0.01 13 1 0.45 0.01 0.00 0.19 0.05 0.00 -0.13 -0.10 -0.01 14 1 0.18 -0.11 0.14 -0.08 -0.05 0.13 0.11 0.01 -0.13 15 6 0.00 -0.02 0.05 0.01 0.01 -0.04 -0.02 -0.07 0.20 16 1 0.08 0.05 -0.06 -0.02 0.01 -0.02 -0.06 -0.07 0.23 17 1 0.12 0.04 0.02 -0.01 0.00 -0.03 -0.08 -0.09 0.29 18 1 0.05 -0.09 0.26 0.00 0.02 -0.08 -0.04 -0.02 0.15 19 8 -0.02 -0.08 -0.07 0.01 0.03 0.02 -0.04 -0.07 -0.07 20 1 0.01 -0.03 -0.05 0.02 0.02 0.02 -0.02 -0.04 -0.06 21 8 -0.11 -0.02 0.06 0.02 -0.05 0.03 0.01 -0.05 0.01 22 8 -0.14 0.14 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 892.0934 911.2466 944.8604 Red. masses -- 1.7681 2.2928 1.5081 Frc consts -- 0.8290 1.1217 0.7933 IR Inten -- 3.9353 4.6410 1.1445 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.05 -0.03 0.08 -0.08 0.00 -0.20 0.36 0.03 2 6 0.00 0.09 0.00 -0.02 -0.01 0.02 0.05 -0.07 -0.08 3 1 -0.18 0.23 -0.04 0.05 -0.02 -0.02 0.12 -0.36 0.21 4 1 0.02 -0.11 0.01 -0.04 0.13 -0.03 0.11 -0.21 0.22 5 6 0.05 -0.04 0.02 -0.08 -0.04 0.02 -0.02 0.07 -0.06 6 6 0.03 -0.04 0.12 -0.02 -0.13 -0.06 0.01 -0.01 0.01 7 1 -0.14 0.35 0.20 -0.20 -0.01 -0.05 0.03 0.10 0.04 8 1 0.21 -0.01 -0.29 -0.02 -0.15 -0.22 -0.04 -0.04 -0.09 9 6 -0.04 0.03 -0.04 -0.04 0.09 0.04 -0.01 0.00 0.00 10 1 0.33 0.03 -0.02 -0.05 -0.04 0.02 0.07 0.04 0.01 11 1 -0.27 -0.04 0.08 -0.37 -0.02 0.12 -0.11 -0.03 -0.01 12 6 -0.06 0.06 -0.10 0.10 0.16 0.03 -0.01 0.05 -0.03 13 1 0.36 0.18 -0.03 -0.15 -0.23 -0.04 0.06 0.03 -0.02 14 1 -0.22 -0.07 0.27 0.49 0.10 -0.36 0.00 0.01 0.02 15 6 0.00 -0.01 -0.04 -0.03 0.00 -0.08 -0.05 0.05 0.10 16 1 0.02 0.06 -0.12 0.09 0.09 -0.23 0.04 -0.24 0.34 17 1 0.02 0.01 0.05 0.09 0.06 -0.09 0.09 0.04 -0.38 18 1 0.01 0.03 -0.02 0.02 -0.02 0.14 0.01 -0.26 0.22 19 8 -0.02 -0.03 -0.01 0.06 0.06 0.05 0.00 0.01 -0.01 20 1 -0.04 -0.01 -0.01 0.07 0.09 0.07 -0.02 -0.03 -0.02 21 8 0.02 -0.09 0.05 0.00 -0.12 0.03 0.00 -0.04 0.02 22 8 0.02 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 949.6753 1000.5642 1012.4378 Red. masses -- 2.1467 1.7695 1.6705 Frc consts -- 1.1407 1.0437 1.0089 IR Inten -- 19.1835 18.4216 7.8376 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.12 0.04 0.35 -0.31 0.04 -0.04 0.27 0.02 2 6 -0.08 -0.03 -0.03 -0.07 -0.07 0.06 -0.04 0.00 -0.07 3 1 0.25 -0.29 0.07 0.21 -0.09 -0.09 0.16 -0.24 0.09 4 1 -0.10 0.37 0.00 -0.14 0.44 -0.15 -0.03 0.18 0.07 5 6 -0.10 -0.08 -0.06 -0.03 0.06 0.06 0.04 -0.04 -0.09 6 6 0.14 0.03 -0.01 0.08 0.02 -0.02 -0.10 0.00 0.01 7 1 0.24 0.06 0.00 0.25 0.04 -0.01 0.08 0.02 0.02 8 1 0.25 0.07 -0.01 -0.11 -0.04 0.00 -0.27 -0.06 0.02 9 6 0.02 -0.02 -0.03 0.04 -0.04 0.00 -0.01 -0.01 0.05 10 1 0.07 0.00 -0.02 0.08 0.10 0.02 0.08 0.15 0.08 11 1 0.07 -0.01 -0.04 -0.08 -0.10 -0.14 -0.07 -0.04 -0.06 12 6 -0.09 -0.04 -0.02 -0.07 0.09 -0.03 0.04 0.04 -0.04 13 1 0.05 0.12 0.01 -0.03 0.09 -0.03 0.14 0.05 -0.03 14 1 -0.25 -0.04 0.17 -0.10 0.06 0.04 0.05 -0.02 0.03 15 6 -0.07 -0.06 -0.02 0.05 0.07 0.00 0.10 -0.07 0.05 16 1 0.13 0.15 -0.34 -0.11 -0.13 0.28 -0.18 0.05 0.09 17 1 0.11 0.05 0.12 -0.09 -0.03 -0.19 -0.23 -0.16 0.49 18 1 0.01 -0.03 0.37 -0.01 0.01 -0.31 -0.03 0.23 -0.39 19 8 0.06 0.11 0.10 -0.03 -0.04 -0.04 0.02 0.05 0.03 20 1 0.03 0.03 0.08 0.07 0.09 0.00 -0.03 -0.05 0.00 21 8 0.01 0.01 0.00 0.01 -0.08 0.03 0.00 -0.03 0.02 22 8 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1050.5603 1081.6171 1100.1932 Red. masses -- 1.9608 1.8665 2.3520 Frc consts -- 1.2750 1.2865 1.6774 IR Inten -- 14.6369 10.4301 0.9312 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.16 -0.03 -0.14 0.33 0.01 0.01 0.06 0.01 2 6 0.07 0.00 0.04 -0.03 0.02 -0.08 -0.01 -0.01 -0.02 3 1 -0.16 0.19 -0.05 0.06 -0.18 0.11 0.05 -0.07 0.02 4 1 0.09 -0.31 -0.03 0.00 0.04 0.11 0.00 0.06 0.04 5 6 0.00 0.06 -0.06 0.03 -0.06 0.06 0.03 0.02 0.00 6 6 -0.03 0.08 -0.03 -0.02 -0.01 0.06 0.08 0.15 0.15 7 1 0.15 -0.11 -0.06 -0.40 -0.07 0.02 0.08 0.18 0.16 8 1 -0.33 -0.02 0.14 0.17 0.05 -0.02 0.09 0.16 0.13 9 6 0.10 -0.07 -0.01 0.13 -0.01 -0.10 -0.11 -0.14 -0.12 10 1 0.07 0.15 0.03 0.06 -0.13 -0.13 -0.37 -0.24 -0.15 11 1 0.13 -0.08 -0.19 0.32 0.08 0.06 -0.40 -0.25 -0.13 12 6 -0.08 0.14 0.00 -0.10 0.07 0.11 0.11 0.05 0.05 13 1 -0.21 0.07 -0.01 -0.42 -0.10 0.06 0.01 -0.33 0.00 14 1 -0.09 0.17 -0.05 -0.12 0.24 -0.14 0.15 0.22 -0.26 15 6 -0.05 -0.08 0.02 0.04 0.01 -0.03 0.00 -0.02 0.00 16 1 0.07 0.14 -0.26 -0.04 0.00 0.01 0.00 0.05 -0.07 17 1 0.06 0.02 0.25 -0.04 -0.02 0.00 0.00 -0.01 0.11 18 1 -0.01 0.03 0.30 0.00 0.05 -0.20 0.00 0.05 0.03 19 8 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 20 1 -0.18 -0.28 -0.09 0.13 0.20 0.07 -0.08 -0.10 -0.04 21 8 0.01 -0.09 0.03 0.00 -0.04 0.00 -0.01 -0.02 -0.02 22 8 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1163.3920 1206.9378 1214.4501 Red. masses -- 1.6956 2.1653 1.2522 Frc consts -- 1.3521 1.8584 1.0882 IR Inten -- 25.3268 42.2806 19.7648 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.21 0.02 0.07 0.19 0.04 -0.07 0.03 -0.01 2 6 -0.04 -0.03 0.05 -0.03 -0.05 -0.06 0.04 0.00 -0.01 3 1 0.10 -0.01 -0.06 0.17 -0.28 0.09 -0.06 0.00 0.04 4 1 -0.07 0.15 -0.09 0.00 0.13 0.15 0.05 -0.11 0.04 5 6 0.02 0.08 -0.09 0.11 0.19 0.14 -0.05 0.02 0.03 6 6 0.01 -0.08 0.06 0.06 -0.01 -0.02 0.01 0.00 -0.03 7 1 -0.18 0.15 0.10 -0.21 -0.05 -0.04 0.41 0.12 0.02 8 1 -0.05 -0.13 -0.21 -0.36 -0.17 -0.07 -0.25 -0.10 -0.04 9 6 0.02 0.08 -0.07 0.00 0.05 0.01 0.00 0.04 -0.03 10 1 0.25 -0.11 -0.10 -0.07 -0.07 -0.02 0.38 0.09 0.00 11 1 -0.05 0.08 0.19 -0.22 -0.03 0.02 -0.18 -0.02 0.07 12 6 -0.03 -0.05 0.09 -0.02 -0.05 -0.02 -0.01 -0.03 0.07 13 1 -0.05 -0.23 0.07 -0.09 0.19 0.00 0.22 -0.41 0.06 14 1 -0.08 0.09 -0.07 0.14 -0.25 0.09 -0.22 0.24 -0.08 15 6 0.01 -0.01 0.05 -0.04 -0.09 -0.05 0.01 -0.02 -0.01 16 1 -0.02 -0.03 0.09 0.06 0.17 -0.35 -0.02 0.05 -0.07 17 1 -0.02 -0.02 0.08 0.12 0.05 0.24 -0.02 -0.02 0.08 18 1 0.00 0.00 0.01 -0.01 0.16 0.18 -0.01 0.05 -0.04 19 8 0.02 0.04 -0.02 -0.05 -0.06 -0.03 -0.01 -0.03 0.01 20 1 -0.35 -0.55 -0.20 0.04 0.05 0.00 0.20 0.32 0.12 21 8 -0.01 0.03 -0.03 0.00 0.02 0.01 -0.03 0.02 -0.03 22 8 0.02 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 31 32 33 A A A Frequencies -- 1255.8470 1276.4429 1289.4917 Red. masses -- 1.6419 9.5889 1.7976 Frc consts -- 1.5257 9.2050 1.7611 IR Inten -- 26.1913 27.3270 5.5709 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.08 0.04 0.00 -0.04 -0.01 0.00 -0.07 -0.03 2 6 -0.07 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.01 -0.02 3 1 0.10 -0.03 -0.06 0.03 -0.09 0.06 0.05 -0.13 0.09 4 1 -0.08 0.22 -0.01 0.04 -0.12 0.05 0.05 -0.20 0.06 5 6 0.18 -0.02 0.03 -0.08 0.11 0.03 -0.13 0.14 0.05 6 6 -0.05 0.01 -0.04 0.02 -0.06 -0.01 0.04 -0.07 -0.01 7 1 -0.17 -0.16 -0.08 0.05 0.09 0.03 -0.10 0.03 0.00 8 1 0.06 0.06 0.10 0.20 0.01 -0.05 0.46 0.09 -0.02 9 6 -0.03 -0.03 0.07 -0.03 0.02 0.00 -0.04 -0.02 0.05 10 1 0.05 0.19 0.13 0.01 0.03 0.00 -0.27 -0.01 0.05 11 1 0.19 0.04 -0.02 0.20 0.12 0.11 0.45 0.15 0.04 12 6 0.03 0.03 -0.01 -0.06 0.03 0.03 0.04 0.03 -0.04 13 1 0.40 -0.35 -0.01 0.30 -0.33 0.03 0.23 -0.09 -0.04 14 1 -0.36 0.38 -0.06 -0.02 0.04 -0.04 -0.24 0.24 -0.02 15 6 -0.07 0.01 -0.01 0.03 -0.04 -0.01 0.05 -0.05 -0.01 16 1 0.15 -0.04 -0.07 -0.09 0.08 -0.06 -0.16 0.11 -0.04 17 1 0.14 0.10 -0.11 -0.04 -0.04 0.13 -0.08 -0.07 0.16 18 1 -0.01 -0.09 0.18 0.00 0.13 -0.05 0.01 0.19 -0.08 19 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 20 1 -0.05 -0.08 -0.04 -0.01 -0.02 -0.01 -0.07 -0.11 -0.05 21 8 -0.01 -0.02 -0.02 0.50 -0.06 -0.19 -0.06 -0.02 0.02 22 8 0.00 0.00 0.00 -0.47 0.04 0.17 0.04 0.00 -0.02 34 35 36 A A A Frequencies -- 1328.0445 1343.2133 1388.8687 Red. masses -- 1.3385 1.2804 1.3131 Frc consts -- 1.3909 1.3611 1.4923 IR Inten -- 29.1157 1.1792 19.1861 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.04 0.02 0.06 0.00 0.00 -0.14 0.19 0.02 2 6 -0.03 0.00 0.02 -0.02 0.00 -0.01 0.03 -0.02 -0.03 3 1 0.10 0.01 -0.07 0.07 -0.07 0.02 -0.21 0.07 0.02 4 1 -0.04 -0.01 -0.06 0.00 -0.01 0.04 0.02 0.19 0.06 5 6 0.08 0.03 -0.06 0.03 0.04 0.04 -0.02 -0.06 0.12 6 6 -0.05 -0.06 0.05 -0.08 -0.02 -0.03 0.03 0.00 -0.01 7 1 0.43 0.29 0.15 0.25 0.07 0.01 0.28 0.10 0.04 8 1 -0.13 -0.10 -0.12 0.49 0.22 0.13 -0.28 -0.13 -0.04 9 6 -0.05 0.01 -0.05 -0.06 -0.06 -0.03 -0.04 0.01 -0.01 10 1 -0.19 -0.15 -0.09 0.54 0.21 0.05 -0.07 -0.05 -0.03 11 1 0.51 0.24 0.16 0.05 -0.03 -0.04 0.25 0.12 0.07 12 6 0.03 0.03 -0.01 -0.01 0.02 0.04 0.01 0.01 -0.01 13 1 -0.12 0.15 -0.02 -0.15 0.03 0.03 0.01 0.04 -0.01 14 1 0.06 0.03 -0.05 0.36 -0.22 -0.04 0.01 0.02 -0.03 15 6 -0.03 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.05 16 1 0.05 -0.05 0.00 0.06 0.05 -0.10 0.12 0.20 -0.24 17 1 0.06 0.04 0.07 0.06 0.02 -0.04 0.07 -0.02 -0.36 18 1 0.00 -0.03 0.15 -0.03 0.03 -0.07 -0.07 0.04 -0.34 19 8 -0.02 -0.03 0.02 0.00 0.00 -0.01 0.02 0.03 -0.02 20 1 0.17 0.27 0.10 -0.05 -0.08 -0.03 -0.22 -0.34 -0.13 21 8 0.00 -0.02 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1399.1976 1416.8161 1422.5438 Red. masses -- 1.3263 1.4233 1.5687 Frc consts -- 1.5298 1.6833 1.8703 IR Inten -- 20.0334 31.4282 0.5789 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 -0.01 0.26 -0.39 -0.15 0.13 -0.08 -0.02 2 6 0.00 0.01 0.00 -0.06 0.13 -0.04 -0.03 0.03 -0.01 3 1 0.02 0.00 0.01 0.29 -0.35 0.28 0.09 -0.08 0.04 4 1 0.00 -0.04 -0.02 0.04 -0.48 0.20 0.01 -0.11 0.08 5 6 -0.01 -0.02 0.00 0.00 -0.07 0.07 0.03 0.00 0.00 6 6 0.05 0.02 0.01 0.02 0.02 -0.01 -0.11 -0.03 0.01 7 1 -0.14 -0.02 0.00 0.12 -0.02 -0.01 0.35 0.09 0.06 8 1 -0.19 -0.08 -0.01 -0.20 -0.07 -0.04 0.27 0.11 -0.02 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.15 0.04 0.01 10 1 -0.04 -0.01 0.00 0.05 -0.01 0.00 -0.54 -0.18 -0.06 11 1 0.32 0.08 -0.02 0.02 0.03 0.01 -0.31 -0.13 -0.03 12 6 -0.12 0.07 0.01 0.02 -0.01 0.00 -0.08 0.01 0.00 13 1 0.49 -0.37 0.03 -0.07 0.06 0.00 0.28 -0.16 0.01 14 1 0.49 -0.39 -0.03 -0.05 0.05 -0.01 0.04 -0.10 0.01 15 6 0.01 0.01 -0.02 0.00 0.03 -0.03 -0.01 -0.02 0.04 16 1 -0.04 -0.06 0.08 0.05 -0.08 0.06 0.05 0.12 -0.14 17 1 -0.05 -0.01 0.07 -0.06 0.01 0.06 0.11 0.01 -0.20 18 1 0.03 -0.04 0.08 0.03 -0.12 0.02 -0.05 0.10 -0.13 19 8 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.12 -0.17 -0.07 -0.02 -0.02 -0.01 21 8 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 22 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 40 41 42 A A A Frequencies -- 1435.4554 1481.4017 1484.8704 Red. masses -- 1.4079 1.0807 1.0448 Frc consts -- 1.7092 1.3974 1.3573 IR Inten -- 16.9889 1.7504 0.1731 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.13 -0.02 0.16 0.05 0.04 -0.39 -0.27 -0.14 2 6 -0.02 0.04 0.03 -0.01 -0.01 -0.01 0.03 0.02 0.01 3 1 0.26 -0.07 -0.04 -0.06 0.07 -0.06 -0.07 -0.20 0.30 4 1 -0.02 -0.26 -0.14 0.03 -0.02 0.16 -0.04 0.19 -0.25 5 6 0.00 0.02 -0.10 -0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.05 0.02 0.03 0.00 0.03 0.03 0.00 0.00 0.00 7 1 -0.30 -0.17 -0.05 0.09 -0.32 -0.06 -0.01 -0.02 0.00 8 1 -0.08 -0.04 -0.10 0.03 -0.01 -0.34 0.02 0.00 -0.02 9 6 -0.04 -0.01 0.01 0.01 -0.05 -0.05 0.00 -0.01 -0.01 10 1 0.11 0.02 0.02 -0.19 0.55 0.08 -0.05 0.07 0.01 11 1 0.06 0.02 -0.04 -0.06 0.02 0.57 0.00 0.00 0.08 12 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.03 0.00 -0.04 -0.02 -0.01 0.00 -0.01 0.00 14 1 0.02 -0.02 0.02 0.01 -0.04 0.04 0.00 -0.01 0.01 15 6 -0.01 -0.05 0.12 0.00 -0.01 0.00 -0.04 -0.01 0.00 16 1 0.12 0.30 -0.31 -0.04 -0.02 0.04 0.29 -0.28 0.10 17 1 0.13 -0.04 -0.39 0.06 0.03 -0.01 0.38 0.23 0.20 18 1 -0.12 0.12 -0.37 -0.01 0.09 0.02 -0.09 0.18 -0.23 19 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.15 0.23 0.09 0.01 -0.01 0.00 0.00 0.01 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 43 44 45 A A A Frequencies -- 1496.7840 1499.2251 1502.8527 Red. masses -- 1.0831 1.0701 1.0899 Frc consts -- 1.4297 1.4171 1.4504 IR Inten -- 4.4272 2.2154 7.7932 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.04 0.01 0.30 -0.05 0.02 -0.01 0.00 0.00 2 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 3 1 0.15 -0.03 -0.05 -0.28 0.10 0.03 -0.01 0.00 0.01 4 1 -0.02 -0.09 -0.15 0.07 0.09 0.41 0.00 0.01 0.00 5 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 -0.01 0.01 6 6 0.02 -0.04 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 7 1 -0.18 0.46 0.07 -0.06 -0.04 -0.01 0.07 -0.03 0.00 8 1 -0.07 0.00 0.52 0.05 0.01 -0.03 0.00 -0.01 -0.06 9 6 0.03 -0.02 -0.03 0.00 0.00 0.01 -0.01 0.01 0.01 10 1 -0.17 0.32 0.04 -0.01 -0.08 -0.01 0.01 -0.09 -0.01 11 1 -0.08 -0.01 0.35 0.04 0.00 -0.08 0.04 0.02 -0.09 12 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.05 0.06 -0.04 13 1 -0.07 -0.09 -0.02 -0.01 -0.06 -0.01 -0.38 -0.56 -0.12 14 1 -0.03 -0.06 0.11 -0.01 -0.02 0.05 -0.15 -0.25 0.62 15 6 0.00 0.02 0.01 -0.02 0.03 0.02 0.00 0.00 -0.01 16 1 0.14 0.04 -0.11 0.48 -0.12 -0.14 -0.07 0.00 0.03 17 1 -0.15 -0.06 0.04 -0.09 0.02 0.28 0.04 0.01 -0.03 18 1 0.01 -0.23 -0.08 -0.03 -0.38 -0.31 0.00 0.07 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.05 0.07 0.03 -0.01 -0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1511.3296 1519.3225 3018.7825 Red. masses -- 1.0755 1.0667 1.0682 Frc consts -- 1.4473 1.4508 5.7354 IR Inten -- 6.3623 8.9880 27.8439 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.40 0.16 0.34 -0.05 0.01 0.01 0.02 -0.07 2 6 -0.02 -0.02 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 3 1 0.35 0.16 -0.41 -0.21 0.09 0.01 0.01 0.02 0.02 4 1 -0.02 -0.33 -0.15 0.06 0.01 0.40 -0.03 0.00 0.01 5 6 -0.05 -0.01 0.04 -0.01 -0.03 -0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 -0.02 0.01 0.00 -0.07 7 1 0.05 -0.03 -0.01 -0.17 0.27 0.04 -0.05 -0.23 0.91 8 1 -0.02 -0.01 -0.03 -0.09 -0.01 0.32 -0.10 0.27 -0.05 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.01 -0.07 -0.01 0.03 0.02 0.00 0.00 0.02 -0.09 11 1 -0.02 -0.01 -0.07 0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 14 1 -0.01 0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 15 6 -0.02 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 16 1 0.23 -0.26 0.11 -0.16 -0.09 0.17 0.01 0.01 0.01 17 1 0.26 0.18 0.21 0.36 0.15 -0.12 0.01 -0.01 0.00 18 1 -0.06 0.11 -0.19 -0.06 0.45 0.02 -0.02 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.09 -0.03 0.02 0.03 0.01 0.01 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 -- 3040.4871 3058.5355 3062.7075 Red. masses -- 1.0385 1.0386 1.0573 Frc consts -- 5.6564 5.7245 5.8435 IR Inten -- 23.2574 5.0812 14.8712 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.22 0.69 -0.01 -0.02 0.07 0.01 0.03 -0.08 2 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.18 -0.33 -0.30 -0.02 -0.04 -0.03 0.00 -0.01 0.00 4 1 0.44 0.05 -0.09 0.04 0.00 -0.01 -0.03 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 7 1 -0.01 -0.02 0.07 -0.01 -0.02 0.06 0.00 -0.01 0.05 8 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.05 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.01 -0.06 0.24 -0.02 -0.13 0.55 11 1 -0.01 0.04 -0.01 -0.08 0.22 -0.03 -0.23 0.64 -0.09 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.13 14 1 0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.12 -0.15 -0.11 15 6 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.00 0.01 -0.02 16 1 0.03 0.05 0.05 -0.20 -0.35 -0.33 0.07 0.12 0.11 17 1 0.03 -0.06 0.01 -0.25 0.49 -0.07 0.10 -0.20 0.03 18 1 -0.06 -0.01 0.01 0.51 0.05 -0.09 -0.20 -0.02 0.04 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 -- 3070.8034 3092.3657 3111.6846 Red. masses -- 1.0588 1.0937 1.1010 Frc consts -- 5.8826 6.1620 6.2809 IR Inten -- 13.4081 2.6872 35.8003 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.01 -0.02 0.06 -0.04 -0.08 0.25 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 3 1 0.00 0.00 0.00 0.02 0.03 0.03 0.12 0.21 0.18 4 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.07 0.02 -0.01 0.04 -0.02 7 1 0.00 0.00 0.00 0.02 0.04 -0.19 -0.01 -0.04 0.19 8 1 0.01 -0.03 0.00 -0.29 0.75 -0.08 0.17 -0.44 0.05 9 6 0.00 0.00 0.02 -0.01 0.03 -0.04 -0.01 0.05 -0.05 10 1 0.01 0.06 -0.28 -0.02 -0.08 0.40 -0.02 -0.10 0.49 11 1 0.03 -0.07 0.01 0.11 -0.29 0.03 0.17 -0.48 0.05 12 6 0.03 0.04 -0.04 0.01 0.01 0.00 0.01 0.01 0.01 13 1 -0.06 -0.06 0.74 0.00 0.00 0.06 0.00 0.01 -0.03 14 1 -0.32 -0.41 -0.29 -0.08 -0.10 -0.07 -0.11 -0.14 -0.09 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 16 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 -0.03 17 1 -0.02 0.03 0.00 0.02 -0.04 0.01 0.02 -0.03 0.01 18 1 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.07 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3114.8876 3130.3393 3134.2015 Red. masses -- 1.0988 1.1094 1.1025 Frc consts -- 6.2811 6.4052 6.3810 IR Inten -- 20.3995 19.1715 5.5723 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.18 0.55 0.00 0.00 -0.01 0.00 0.02 -0.09 2 6 0.02 -0.02 -0.08 -0.01 0.00 0.00 -0.07 -0.04 -0.01 3 1 0.22 0.40 0.34 0.02 0.04 0.04 0.19 0.36 0.32 4 1 -0.40 -0.04 0.05 0.09 0.01 -0.02 0.70 0.06 -0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.00 -0.02 8 1 -0.05 0.13 -0.01 0.01 -0.03 0.00 -0.02 0.05 -0.01 9 6 0.01 -0.03 0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 10 1 0.01 0.04 -0.22 -0.01 -0.04 0.19 0.00 0.02 -0.10 11 1 -0.10 0.28 -0.03 0.02 -0.05 0.01 -0.03 0.09 -0.01 12 6 0.00 -0.01 0.00 -0.03 -0.04 -0.08 0.00 0.00 0.01 13 1 0.00 0.00 0.01 -0.07 -0.07 0.63 0.01 0.01 -0.08 14 1 0.05 0.06 0.04 0.40 0.49 0.33 -0.04 -0.05 -0.04 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.01 0.01 16 1 -0.01 -0.01 -0.01 -0.03 -0.06 -0.06 -0.08 -0.16 -0.15 17 1 0.02 -0.03 0.01 0.02 -0.03 0.01 -0.03 0.08 -0.01 18 1 0.03 0.00 0.00 -0.06 -0.01 0.01 -0.32 -0.03 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3138.4526 3141.2475 3881.6903 Red. masses -- 1.1029 1.1018 1.0661 Frc consts -- 6.4003 6.4054 9.4644 IR Inten -- 25.2205 37.2620 17.8198 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 3 1 0.04 0.08 0.07 0.09 0.17 0.15 0.00 0.00 0.00 4 1 0.20 0.01 -0.03 0.26 0.02 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.01 -0.03 0.00 -0.02 0.08 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 14 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 15 6 -0.07 0.06 0.01 -0.05 -0.06 -0.03 0.00 0.00 0.00 16 1 -0.09 -0.13 -0.13 0.28 0.50 0.49 0.00 0.00 0.00 17 1 0.33 -0.65 0.10 -0.13 0.22 -0.04 0.00 0.00 0.00 18 1 0.58 0.08 -0.11 0.44 0.04 -0.09 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.24 -0.97 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 -- 535.902642712.370562812.31045 X 0.99998 0.00188 -0.00668 Y -0.00237 0.99721 -0.07464 Z 0.00652 0.07465 0.99719 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16162 0.03193 0.03080 Rotational constants (GHZ): 3.36767 0.66537 0.64173 Zero-point vibrational energy 500635.4 (Joules/Mol) 119.65474 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.14 81.67 120.28 183.88 279.41 (Kelvin) 337.84 366.39 385.06 413.30 492.01 513.53 515.27 663.35 679.79 709.44 830.47 1080.75 1117.17 1283.52 1311.08 1359.44 1366.37 1439.59 1456.67 1511.52 1556.20 1582.93 1673.86 1736.51 1747.32 1806.88 1836.51 1855.29 1910.76 1932.58 1998.27 2013.13 2038.48 2046.72 2065.30 2131.40 2136.39 2153.54 2157.05 2162.27 2174.46 2185.96 4343.35 4374.58 4400.54 4406.55 4418.20 4449.22 4477.01 4481.62 4503.85 4509.41 4515.53 4519.55 5584.88 Zero-point correction= 0.190682 (Hartree/Particle) Thermal correction to Energy= 0.201809 Thermal correction to Enthalpy= 0.202753 Thermal correction to Gibbs Free Energy= 0.152493 Sum of electronic and zero-point Energies= -461.854125 Sum of electronic and thermal Energies= -461.842998 Sum of electronic and thermal Enthalpies= -461.842054 Sum of electronic and thermal Free Energies= -461.892314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.637 39.679 105.781 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.793 Vibrational 124.860 33.718 34.041 Vibration 1 0.593 1.984 5.924 Vibration 2 0.596 1.975 4.567 Vibration 3 0.600 1.960 3.805 Vibration 4 0.611 1.925 2.979 Vibration 5 0.635 1.848 2.187 Vibration 6 0.655 1.788 1.842 Vibration 7 0.665 1.755 1.698 Vibration 8 0.673 1.733 1.611 Vibration 9 0.684 1.697 1.490 Vibration 10 0.721 1.592 1.203 Vibration 11 0.732 1.561 1.135 Vibration 12 0.733 1.559 1.130 Vibration 13 0.819 1.336 0.763 Vibration 14 0.829 1.311 0.731 Vibration 15 0.849 1.265 0.676 Vibration 16 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.721499D-70 -70.141764 -161.507381 Total V=0 0.367847D+18 17.565667 40.446443 Vib (Bot) 0.825951D-84 -84.083046 -193.608368 Vib (Bot) 1 0.724069D+01 0.859780 1.979716 Vib (Bot) 2 0.363937D+01 0.561026 1.291809 Vib (Bot) 3 0.246207D+01 0.391301 0.901004 Vib (Bot) 4 0.159604D+01 0.203044 0.467527 Vib (Bot) 5 0.102901D+01 0.012419 0.028595 Vib (Bot) 6 0.837024D+00 -0.077262 -0.177903 Vib (Bot) 7 0.764714D+00 -0.116501 -0.268254 Vib (Bot) 8 0.722985D+00 -0.140871 -0.324367 Vib (Bot) 9 0.666713D+00 -0.176061 -0.405396 Vib (Bot) 10 0.542314D+00 -0.265749 -0.611910 Vib (Bot) 11 0.514582D+00 -0.288545 -0.664400 Vib (Bot) 12 0.512437D+00 -0.290359 -0.668577 Vib (Bot) 13 0.368589D+00 -0.433458 -0.998074 Vib (Bot) 14 0.356255D+00 -0.448239 -1.032109 Vib (Bot) 15 0.335355D+00 -0.474495 -1.092566 Vib (Bot) 16 0.264736D+00 -0.577186 -1.329021 Vib (V=0) 0.421100D+04 3.624385 8.345456 Vib (V=0) 1 0.775793D+01 0.889746 2.048716 Vib (V=0) 2 0.417355D+01 0.620506 1.428767 Vib (V=0) 3 0.301233D+01 0.478903 1.102714 Vib (V=0) 4 0.217253D+01 0.336965 0.775892 Vib (V=0) 5 0.164405D+01 0.215916 0.497164 Vib (V=0) 6 0.147499D+01 0.168790 0.388652 Vib (V=0) 7 0.141367D+01 0.150347 0.346187 Vib (V=0) 8 0.137904D+01 0.139576 0.321386 Vib (V=0) 9 0.133337D+01 0.124951 0.287710 Vib (V=0) 10 0.123763D+01 0.092592 0.213202 Vib (V=0) 11 0.121749D+01 0.085466 0.196793 Vib (V=0) 12 0.121596D+01 0.084918 0.195530 Vib (V=0) 13 0.112117D+01 0.049673 0.114377 Vib (V=0) 14 0.111394D+01 0.046860 0.107900 Vib (V=0) 15 0.110205D+01 0.042201 0.097171 Vib (V=0) 16 0.106576D+01 0.027660 0.063689 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.723762D+06 5.859596 13.492217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000259 0.000003722 0.000000003 2 6 -0.000000506 -0.000013564 -0.000006011 3 1 -0.000000322 0.000005552 0.000003686 4 1 -0.000003605 -0.000000361 0.000002607 5 6 0.000023189 0.000038800 0.000021710 6 6 -0.000011270 -0.000009561 -0.000005421 7 1 0.000002164 0.000000769 -0.000003283 8 1 0.000002564 -0.000002301 -0.000001929 9 6 0.000008151 0.000002697 -0.000000614 10 1 -0.000003812 -0.000001074 0.000008855 11 1 -0.000001766 0.000002636 0.000003024 12 6 -0.000019586 0.000034684 -0.000013752 13 1 0.000002574 -0.000003041 -0.000000605 14 1 -0.000001703 0.000000768 0.000007877 15 6 -0.000002008 -0.000007030 -0.000010330 16 1 0.000003998 0.000002192 0.000002574 17 1 0.000001141 -0.000003003 0.000000162 18 1 -0.000003274 -0.000001782 0.000002496 19 8 -0.000013896 -0.000027894 -0.000015612 20 1 -0.000000141 0.000002992 -0.000002230 21 8 0.000074936 -0.000026901 -0.000010115 22 8 -0.000057085 0.000001702 0.000016910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074936 RMS 0.000015847 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059509 RMS 0.000007785 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00086 0.00169 0.00199 0.00258 0.00294 Eigenvalues --- 0.00343 0.00489 0.03342 0.03719 0.03802 Eigenvalues --- 0.03851 0.04443 0.04482 0.04545 0.04562 Eigenvalues --- 0.04589 0.04779 0.05985 0.06656 0.06783 Eigenvalues --- 0.07207 0.07710 0.09245 0.10180 0.12088 Eigenvalues --- 0.12393 0.12526 0.13032 0.13242 0.13530 Eigenvalues --- 0.14421 0.14773 0.16312 0.18197 0.19245 Eigenvalues --- 0.19801 0.21063 0.23275 0.26950 0.27552 Eigenvalues --- 0.28174 0.29144 0.29904 0.31503 0.32565 Eigenvalues --- 0.33497 0.33523 0.33787 0.33847 0.34077 Eigenvalues --- 0.34211 0.34238 0.34401 0.34625 0.34684 Eigenvalues --- 0.34869 0.34955 0.37656 0.53953 0.54245 Angle between quadratic step and forces= 80.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034014 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06492 0.00000 0.00000 0.00001 0.00001 2.06492 R2 2.06008 0.00001 0.00000 0.00002 0.00002 2.06011 R3 2.05845 0.00000 0.00000 0.00001 0.00001 2.05846 R4 2.88600 0.00000 0.00000 -0.00003 -0.00003 2.88597 R5 2.90201 0.00000 0.00000 -0.00003 -0.00003 2.90198 R6 2.87568 0.00000 0.00000 -0.00001 -0.00001 2.87567 R7 2.69856 0.00003 0.00000 0.00014 0.00014 2.69870 R8 2.07150 0.00000 0.00000 0.00000 0.00000 2.07151 R9 2.06159 0.00000 0.00000 0.00001 0.00001 2.06160 R10 2.88297 0.00001 0.00000 0.00004 0.00004 2.88301 R11 2.06233 0.00001 0.00000 0.00002 0.00002 2.06236 R12 2.06283 0.00000 0.00000 0.00001 0.00001 2.06284 R13 2.85694 0.00000 0.00000 -0.00002 -0.00002 2.85692 R14 2.06058 0.00000 0.00000 -0.00002 -0.00002 2.06056 R15 2.05901 0.00000 0.00000 0.00001 0.00001 2.05902 R16 2.73591 0.00003 0.00000 0.00017 0.00017 2.73607 R17 2.05846 0.00001 0.00000 0.00002 0.00002 2.05848 R18 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R19 2.05846 0.00000 0.00000 0.00001 0.00001 2.05847 R20 1.81133 0.00000 0.00000 0.00000 0.00000 1.81134 R21 2.45702 -0.00006 0.00000 -0.00014 -0.00014 2.45688 A1 1.88551 0.00000 0.00000 -0.00004 -0.00004 1.88547 A2 1.89117 0.00000 0.00000 0.00002 0.00002 1.89118 A3 1.93324 0.00000 0.00000 0.00003 0.00003 1.93327 A4 1.88815 0.00000 0.00000 -0.00003 -0.00003 1.88812 A5 1.95098 0.00000 0.00000 0.00001 0.00001 1.95099 A6 1.91321 0.00000 0.00000 0.00000 0.00000 1.91322 A7 1.95165 0.00000 0.00000 0.00005 0.00005 1.95171 A8 1.93237 0.00000 0.00000 0.00003 0.00003 1.93240 A9 1.90784 0.00000 0.00000 -0.00003 -0.00003 1.90781 A10 1.95080 0.00000 0.00000 0.00001 0.00001 1.95080 A11 1.88640 0.00000 0.00000 -0.00003 -0.00003 1.88637 A12 1.82982 0.00000 0.00000 -0.00004 -0.00004 1.82978 A13 1.88487 0.00000 0.00000 0.00004 0.00004 1.88491 A14 1.87647 0.00000 0.00000 0.00002 0.00002 1.87649 A15 2.02439 -0.00001 0.00000 -0.00005 -0.00005 2.02434 A16 1.86192 0.00000 0.00000 -0.00001 -0.00001 1.86191 A17 1.89431 0.00000 0.00000 0.00001 0.00001 1.89432 A18 1.91522 0.00000 0.00000 -0.00001 -0.00001 1.91521 A19 1.93258 0.00000 0.00000 -0.00001 -0.00001 1.93256 A20 1.92920 0.00000 0.00000 0.00001 0.00001 1.92921 A21 1.97220 0.00000 0.00000 0.00000 0.00000 1.97221 A22 1.86341 0.00000 0.00000 -0.00004 -0.00004 1.86337 A23 1.89585 0.00000 0.00000 0.00001 0.00001 1.89586 A24 1.86619 0.00000 0.00000 0.00003 0.00003 1.86622 A25 1.96317 0.00000 0.00000 0.00010 0.00010 1.96327 A26 1.95838 0.00000 0.00000 -0.00003 -0.00003 1.95835 A27 1.88676 0.00000 0.00000 -0.00003 -0.00003 1.88673 A28 1.90879 0.00000 0.00000 0.00008 0.00008 1.90887 A29 1.87251 0.00000 0.00000 -0.00007 -0.00007 1.87244 A30 1.86972 0.00000 0.00000 -0.00006 -0.00006 1.86966 A31 1.94328 0.00000 0.00000 -0.00002 -0.00002 1.94326 A32 1.92672 0.00000 0.00000 0.00000 0.00000 1.92671 A33 1.91255 0.00000 0.00000 0.00004 0.00004 1.91259 A34 1.89917 0.00000 0.00000 -0.00002 -0.00002 1.89915 A35 1.88949 0.00000 0.00000 -0.00001 -0.00001 1.88948 A36 1.89151 0.00000 0.00000 0.00000 0.00000 1.89152 A37 1.89873 0.00000 0.00000 -0.00004 -0.00004 1.89869 A38 1.94988 0.00001 0.00000 0.00007 0.00007 1.94995 D1 0.95089 0.00000 0.00000 -0.00009 -0.00009 0.95080 D2 3.13870 0.00000 0.00000 -0.00002 -0.00002 3.13868 D3 -1.13727 0.00000 0.00000 -0.00007 -0.00007 -1.13734 D4 -1.15281 0.00000 0.00000 -0.00008 -0.00008 -1.15288 D5 1.03501 0.00000 0.00000 -0.00001 -0.00001 1.03500 D6 3.04222 0.00000 0.00000 -0.00006 -0.00006 3.04216 D7 3.03690 0.00000 0.00000 -0.00005 -0.00005 3.03685 D8 -1.05847 0.00000 0.00000 0.00002 0.00002 -1.05845 D9 0.94874 0.00000 0.00000 -0.00003 -0.00003 0.94871 D10 -1.05621 0.00000 0.00000 0.00008 0.00008 -1.05613 D11 -3.05931 0.00000 0.00000 0.00006 0.00006 -3.05925 D12 1.07342 0.00000 0.00000 0.00009 0.00009 1.07351 D13 3.04937 0.00000 0.00000 0.00000 0.00000 3.04937 D14 1.04627 0.00000 0.00000 -0.00002 -0.00002 1.04625 D15 -1.10418 0.00000 0.00000 0.00001 0.00001 -1.10418 D16 1.04452 0.00000 0.00000 0.00006 0.00006 1.04458 D17 -0.95858 0.00000 0.00000 0.00004 0.00004 -0.95854 D18 -3.10903 0.00000 0.00000 0.00007 0.00007 -3.10897 D19 -1.01779 0.00000 0.00000 -0.00028 -0.00028 -1.01807 D20 -3.12919 0.00000 0.00000 -0.00024 -0.00024 -3.12943 D21 1.07203 0.00000 0.00000 -0.00027 -0.00027 1.07175 D22 1.17050 0.00000 0.00000 -0.00018 -0.00018 1.17032 D23 -0.94089 0.00000 0.00000 -0.00015 -0.00015 -0.94104 D24 -3.02287 0.00000 0.00000 -0.00017 -0.00017 -3.02304 D25 -3.07333 0.00000 0.00000 -0.00024 -0.00024 -3.07356 D26 1.09847 0.00000 0.00000 -0.00020 -0.00020 1.09826 D27 -0.98351 0.00000 0.00000 -0.00023 -0.00023 -0.98374 D28 1.07204 0.00000 0.00000 -0.00042 -0.00042 1.07162 D29 -1.05589 0.00000 0.00000 -0.00045 -0.00045 -1.05634 D30 -3.13898 0.00000 0.00000 -0.00042 -0.00042 -3.13940 D31 1.01409 0.00000 0.00000 -0.00007 -0.00007 1.01402 D32 -1.04725 0.00000 0.00000 -0.00002 -0.00002 -1.04727 D33 -3.13784 0.00000 0.00000 -0.00006 -0.00006 -3.13791 D34 3.13872 0.00000 0.00000 -0.00005 -0.00005 3.13866 D35 1.07738 0.00000 0.00000 0.00000 0.00000 1.07738 D36 -1.01322 0.00000 0.00000 -0.00004 -0.00004 -1.01326 D37 -1.11596 0.00000 0.00000 -0.00006 -0.00006 -1.11602 D38 3.10589 0.00000 0.00000 -0.00001 -0.00001 3.10588 D39 1.01529 0.00000 0.00000 -0.00005 -0.00005 1.01524 D40 0.89316 0.00000 0.00000 -0.00025 -0.00025 0.89291 D41 3.05420 0.00000 0.00000 -0.00009 -0.00009 3.05410 D42 -1.17105 0.00000 0.00000 -0.00020 -0.00020 -1.17125 D43 3.04488 0.00000 0.00000 -0.00025 -0.00025 3.04462 D44 -1.07728 0.00000 0.00000 -0.00010 -0.00010 -1.07737 D45 0.98067 0.00000 0.00000 -0.00021 -0.00021 0.98046 D46 -1.23327 0.00000 0.00000 -0.00028 -0.00028 -1.23355 D47 0.92776 0.00000 0.00000 -0.00012 -0.00012 0.92764 D48 2.98571 0.00000 0.00000 -0.00023 -0.00023 2.98548 D49 3.06873 0.00000 0.00000 -0.00189 -0.00189 3.06684 D50 0.94749 0.00000 0.00000 -0.00196 -0.00196 0.94553 D51 -1.10051 -0.00001 0.00000 -0.00198 -0.00198 -1.10249 Item Value Threshold Converged? 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 7 days 1 hours 37 minutes 9.6 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 14:09:57 2018.