Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254791/Gau-35797.inp" -scrdir="/scratch/8254791/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 35808. 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 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p008.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; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.25791 1.52165 -1.51789 6 -0.92141 1.70696 -0.6708 1 -0.43826 2.45092 -0.02891 1 -1.8648 2.12398 -1.03977 6 -1.18594 0.43464 0.13063 6 0.06263 -0.23209 0.73144 1 -0.27042 -1.13356 1.25744 1 0.47937 0.44144 1.48882 6 1.18536 -0.63816 -0.23501 1 0.75681 -1.05446 -1.15569 6 2.14359 -1.65578 0.38355 1 1.61383 -2.59109 0.59602 1 2.56702 -1.28274 1.32233 1 2.96225 -1.87717 -0.31033 6 -2.25424 0.6509 1.20323 1 -1.88253 1.35459 1.9564 1 -2.5062 -0.29096 1.69907 1 -3.1648 1.06955 0.76147 8 -1.76526 -0.48965 -0.90737 8 -2.08248 -1.68048 -0.4338 8 1.89033 0.49703 -0.77812 8 2.50508 1.2374 0.32333 1 3.44429 1.15464 0.08048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5268 estimate D2E/DX2 ! ! R5 R(5,6) 1.5377 estimate D2E/DX2 ! ! R6 R(5,15) 1.5292 estimate D2E/DX2 ! ! R7 R(5,19) 1.5058 estimate D2E/DX2 ! ! R8 R(6,7) 1.0956 estimate D2E/DX2 ! ! R9 R(6,8) 1.0959 estimate D2E/DX2 ! ! R10 R(6,9) 1.536 estimate D2E/DX2 ! ! R11 R(9,10) 1.0975 estimate D2E/DX2 ! ! R12 R(9,11) 1.5285 estimate D2E/DX2 ! ! R13 R(9,21) 1.4424 estimate D2E/DX2 ! ! R14 R(11,12) 1.0957 estimate D2E/DX2 ! ! R15 R(11,13) 1.0953 estimate D2E/DX2 ! ! R16 R(11,14) 1.0957 estimate D2E/DX2 ! ! R17 R(15,16) 1.0957 estimate D2E/DX2 ! ! R18 R(15,17) 1.0938 estimate D2E/DX2 ! ! R19 R(15,18) 1.0952 estimate D2E/DX2 ! ! R20 R(19,20) 1.3202 estimate D2E/DX2 ! ! R21 R(21,22) 1.4626 estimate D2E/DX2 ! ! R22 R(22,23) 0.9736 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5775 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.0634 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.7832 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5899 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.569 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1712 estimate D2E/DX2 ! ! A7 A(2,5,6) 115.1979 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.7998 estimate D2E/DX2 ! ! A9 A(2,5,19) 102.4944 estimate D2E/DX2 ! ! A10 A(6,5,15) 110.7631 estimate D2E/DX2 ! ! A11 A(6,5,19) 108.3966 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.5502 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3095 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.2003 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.5344 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.8286 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.8639 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6241 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.0396 estimate D2E/DX2 ! ! A20 A(6,9,11) 112.3091 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.7108 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.3729 estimate D2E/DX2 ! ! A23 A(10,9,21) 99.9911 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.7111 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.1006 estimate D2E/DX2 ! ! A26 A(9,11,13) 111.2501 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.2813 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.1449 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1522 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8279 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.6309 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.9226 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.6067 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.6347 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2881 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6921 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5059 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.678 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.055 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 59.8622 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -172.5371 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -57.6221 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -59.2953 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 68.3053 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -176.7797 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -178.7036 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -51.103 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 63.812 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -178.9604 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 66.0989 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -57.3041 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 52.9195 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -62.0212 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 174.5758 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -64.852 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -179.7927 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 56.8042 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.8414 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 174.1872 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 53.5025 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 64.1015 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -55.8699 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -176.5546 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -177.6112 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.4174 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -58.2672 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -179.8452 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 57.9289 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -61.8742 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -39.935 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -162.0299 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 70.7273 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 81.4347 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -40.6603 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -167.9031 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -163.1232 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 74.7818 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -52.4609 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 64.0488 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -55.8273 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -176.6821 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -58.4241 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -178.3002 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 60.845 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -168.1766 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 71.9473 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -48.9075 estimate D2E/DX2 ! ! D49 D(6,9,21,22) 60.9705 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 177.7735 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -66.5884 estimate D2E/DX2 ! ! D52 D(9,21,22,23) 118.3242 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 123 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.257908 1.521650 -1.517894 2 6 0 -0.921405 1.706961 -0.670795 3 1 0 -0.438263 2.450923 -0.028905 4 1 0 -1.864799 2.123982 -1.039771 5 6 0 -1.185936 0.434639 0.130625 6 6 0 0.062630 -0.232087 0.731444 7 1 0 -0.270422 -1.133558 1.257442 8 1 0 0.479372 0.441439 1.488820 9 6 0 1.185358 -0.638156 -0.235007 10 1 0 0.756813 -1.054460 -1.155687 11 6 0 2.143591 -1.655780 0.383545 12 1 0 1.613831 -2.591090 0.596017 13 1 0 2.567023 -1.282736 1.322332 14 1 0 2.962245 -1.877174 -0.310327 15 6 0 -2.254242 0.650896 1.203227 16 1 0 -1.882533 1.354585 1.956403 17 1 0 -2.506198 -0.290963 1.699074 18 1 0 -3.164802 1.069551 0.761472 19 8 0 -1.765258 -0.489652 -0.907371 20 8 0 -2.082482 -1.680480 -0.433801 21 8 0 1.890330 0.497033 -0.778115 22 8 0 2.505081 1.237397 0.323326 23 1 0 3.444289 1.154635 0.080481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091854 0.000000 3 H 1.764416 1.094956 0.000000 4 H 1.781433 1.095464 1.778692 0.000000 5 C 2.181844 1.526779 2.156355 2.164385 0.000000 6 C 2.870167 2.587374 2.833296 3.521824 1.537668 7 H 3.840934 3.494342 3.812003 4.293110 2.137083 8 H 3.278836 2.868390 2.680218 3.836647 2.148951 9 C 2.897167 3.182442 3.495859 4.192912 2.628233 10 H 2.792346 3.267565 3.871118 4.121745 2.765192 11 C 4.413471 4.670531 4.868377 5.690309 3.939489 12 H 4.988653 5.148347 5.479372 6.083467 4.148532 13 H 4.889959 5.007991 4.979738 6.068468 4.295840 14 H 4.835246 5.297046 5.511359 6.312028 4.769311 15 C 3.485407 2.530551 2.838314 2.711584 1.529222 16 H 3.839018 2.819593 2.688740 3.093436 2.159864 17 H 4.323107 3.481314 3.844503 3.707374 2.174769 18 H 3.721550 2.736880 3.157040 2.458924 2.171864 19 O 2.586538 2.364987 3.343591 2.618878 1.505777 20 O 3.841610 3.588735 4.464962 3.858564 2.365608 21 O 2.492396 3.062890 3.130710 4.100783 3.208288 22 O 3.332416 3.598552 3.203121 4.662608 3.782216 23 H 4.049168 4.464164 4.094696 5.511897 4.686138 6 7 8 9 10 6 C 0.000000 7 H 1.095558 0.000000 8 H 1.095869 1.759643 0.000000 9 C 1.536046 2.142924 2.153026 0.000000 10 H 2.172430 2.623864 3.050919 1.097548 0.000000 11 C 2.545257 2.619899 2.896478 1.528521 2.157307 12 H 2.826563 2.472305 3.358620 2.165212 2.482776 13 H 2.779388 2.842105 2.712708 2.179400 3.077263 14 H 3.492759 3.668924 3.844158 2.167525 2.501084 15 C 2.523912 2.668849 2.756462 3.944746 4.187979 16 H 2.793154 3.046031 2.575085 4.264417 4.738644 17 H 2.745660 2.429753 3.081274 4.181961 4.402253 18 H 3.480155 3.671119 3.768762 4.778402 4.854481 19 O 2.468447 2.708425 3.412774 3.029895 2.596442 20 O 2.838511 2.538304 3.842149 3.435802 2.995766 21 O 2.480095 3.386911 2.670747 1.442431 1.958201 22 O 2.879498 3.767946 2.468891 2.360319 3.239835 23 H 3.712461 4.518865 3.358988 2.901103 3.691983 11 12 13 14 15 11 C 0.000000 12 H 1.095717 0.000000 13 H 1.095344 1.774232 0.000000 14 H 1.095750 1.774642 1.781890 0.000000 15 C 5.033246 5.083421 5.195933 5.991137 0.000000 16 H 5.267433 5.444590 5.211147 6.249336 1.095728 17 H 5.021342 4.845819 5.182964 6.038015 1.093821 18 H 5.979071 6.021877 6.221064 6.882779 1.095235 19 O 4.278483 4.253758 4.936519 4.962959 2.448383 20 O 4.304458 3.943661 4.985990 5.050070 2.853888 21 O 2.459309 3.391341 2.835025 2.646637 4.596397 22 O 2.916295 3.940305 2.711627 3.211085 4.875384 23 H 3.111607 4.200811 2.872728 3.094667 5.829886 16 17 18 19 20 16 H 0.000000 17 H 1.778484 0.000000 18 H 1.775759 1.778723 0.000000 19 O 3.408250 2.716988 2.678596 0.000000 20 O 3.868420 2.580591 3.187909 1.320216 0.000000 21 O 4.737877 5.107530 5.315305 3.788612 4.543495 22 O 4.683143 5.416778 5.689263 4.767925 5.489352 23 H 5.651026 6.333869 6.644627 5.551478 6.232781 21 22 23 21 O 0.000000 22 O 1.462611 0.000000 23 H 1.893255 0.973619 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.257908 -1.521650 -1.517894 2 6 0 0.921405 -1.706961 -0.670795 3 1 0 0.438263 -2.450923 -0.028905 4 1 0 1.864799 -2.123982 -1.039771 5 6 0 1.185936 -0.434639 0.130625 6 6 0 -0.062630 0.232087 0.731444 7 1 0 0.270422 1.133558 1.257442 8 1 0 -0.479372 -0.441439 1.488820 9 6 0 -1.185358 0.638156 -0.235007 10 1 0 -0.756813 1.054460 -1.155687 11 6 0 -2.143591 1.655780 0.383545 12 1 0 -1.613831 2.591090 0.596017 13 1 0 -2.567023 1.282736 1.322332 14 1 0 -2.962245 1.877174 -0.310327 15 6 0 2.254242 -0.650896 1.203227 16 1 0 1.882533 -1.354585 1.956403 17 1 0 2.506198 0.290963 1.699074 18 1 0 3.164802 -1.069551 0.761472 19 8 0 1.765258 0.489652 -0.907371 20 8 0 2.082482 1.680480 -0.433801 21 8 0 -1.890330 -0.497033 -0.778115 22 8 0 -2.505081 -1.237397 0.323326 23 1 0 -3.444289 -1.154635 0.080481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8990123 0.8865255 0.7412334 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 602.2551801916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 602.2393432099 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.72D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.184025077 A.U. after 20 cycles NFock= 20 Conv=0.49D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36381 -19.31919 -19.31765 -19.31621 -10.36645 Alpha occ. eigenvalues -- -10.35311 -10.29599 -10.28722 -10.28555 -10.28230 Alpha occ. eigenvalues -- -1.28484 -1.22255 -1.02499 -0.98597 -0.89090 Alpha occ. eigenvalues -- -0.85936 -0.79841 -0.79723 -0.70204 -0.67157 Alpha occ. eigenvalues -- -0.61817 -0.60027 -0.59267 -0.57563 -0.56519 Alpha occ. eigenvalues -- -0.55424 -0.52901 -0.52180 -0.49583 -0.48824 Alpha occ. eigenvalues -- -0.47587 -0.47386 -0.47274 -0.46328 -0.44015 Alpha occ. eigenvalues -- -0.43732 -0.42376 -0.39900 -0.36441 -0.36176 Alpha occ. eigenvalues -- -0.35435 Alpha virt. eigenvalues -- 0.02674 0.03387 0.03839 0.04067 0.05138 Alpha virt. eigenvalues -- 0.05433 0.05507 0.05985 0.06534 0.07483 Alpha virt. eigenvalues -- 0.07638 0.08184 0.08307 0.09053 0.10089 Alpha virt. eigenvalues -- 0.10791 0.11466 0.11601 0.12186 0.12436 Alpha virt. eigenvalues -- 0.12480 0.13188 0.13533 0.13712 0.14026 Alpha virt. eigenvalues -- 0.14407 0.14964 0.15163 0.15435 0.16158 Alpha virt. eigenvalues -- 0.16632 0.17097 0.17678 0.17761 0.18271 Alpha virt. eigenvalues -- 0.18411 0.18689 0.19850 0.20446 0.20733 Alpha virt. eigenvalues -- 0.21154 0.21971 0.22181 0.22732 0.23466 Alpha virt. eigenvalues -- 0.23706 0.24090 0.24326 0.24643 0.25275 Alpha virt. eigenvalues -- 0.25310 0.25865 0.27040 0.27379 0.27783 Alpha virt. eigenvalues -- 0.28264 0.28713 0.28837 0.29086 0.29974 Alpha virt. eigenvalues -- 0.30123 0.30452 0.30668 0.30860 0.31867 Alpha virt. eigenvalues -- 0.32825 0.33221 0.33712 0.34166 0.34265 Alpha virt. eigenvalues -- 0.34969 0.35414 0.36159 0.36329 0.36615 Alpha virt. eigenvalues -- 0.37070 0.37354 0.37448 0.37867 0.38282 Alpha virt. eigenvalues -- 0.39148 0.39286 0.39537 0.39716 0.40357 Alpha virt. eigenvalues -- 0.40887 0.41330 0.41541 0.42238 0.42516 Alpha virt. eigenvalues -- 0.42607 0.43459 0.43904 0.44306 0.44690 Alpha virt. eigenvalues -- 0.44955 0.45750 0.45862 0.46772 0.47244 Alpha virt. eigenvalues -- 0.47557 0.47980 0.48233 0.48762 0.49232 Alpha virt. eigenvalues -- 0.49621 0.50076 0.50322 0.50861 0.51378 Alpha virt. eigenvalues -- 0.51945 0.52315 0.52639 0.53249 0.53960 Alpha virt. eigenvalues -- 0.54679 0.54932 0.55160 0.55691 0.56184 Alpha virt. eigenvalues -- 0.56540 0.57157 0.57395 0.58329 0.59112 Alpha virt. eigenvalues -- 0.59330 0.60173 0.60360 0.60691 0.61363 Alpha virt. eigenvalues -- 0.62141 0.62628 0.62913 0.63760 0.64579 Alpha virt. eigenvalues -- 0.65254 0.65831 0.66551 0.66697 0.68250 Alpha virt. eigenvalues -- 0.68730 0.69207 0.70311 0.70742 0.71435 Alpha virt. eigenvalues -- 0.71884 0.72551 0.73309 0.73922 0.74577 Alpha virt. eigenvalues -- 0.75594 0.75935 0.76216 0.77205 0.77331 Alpha virt. eigenvalues -- 0.78068 0.78723 0.79404 0.79669 0.80522 Alpha virt. eigenvalues -- 0.80625 0.81545 0.81894 0.82419 0.82648 Alpha virt. eigenvalues -- 0.83328 0.83842 0.84111 0.84728 0.86003 Alpha virt. eigenvalues -- 0.86914 0.87021 0.87517 0.87979 0.88410 Alpha virt. eigenvalues -- 0.89128 0.89968 0.90203 0.90691 0.91475 Alpha virt. eigenvalues -- 0.92006 0.92418 0.92496 0.92997 0.94123 Alpha virt. eigenvalues -- 0.94897 0.95083 0.95363 0.96485 0.96813 Alpha virt. eigenvalues -- 0.97192 0.97618 0.98275 0.98542 0.99173 Alpha virt. eigenvalues -- 0.99723 1.00847 1.01146 1.01279 1.01797 Alpha virt. eigenvalues -- 1.02810 1.03272 1.04264 1.04626 1.04832 Alpha virt. eigenvalues -- 1.06363 1.06787 1.07183 1.07936 1.08124 Alpha virt. eigenvalues -- 1.08879 1.09107 1.09500 1.10056 1.10855 Alpha virt. eigenvalues -- 1.10935 1.11930 1.12815 1.13468 1.14040 Alpha virt. eigenvalues -- 1.14642 1.15047 1.15630 1.16692 1.17070 Alpha virt. eigenvalues -- 1.17811 1.18566 1.19076 1.19517 1.20162 Alpha virt. eigenvalues -- 1.21849 1.22304 1.22706 1.23812 1.23915 Alpha virt. eigenvalues -- 1.24671 1.24779 1.25552 1.27169 1.28546 Alpha virt. eigenvalues -- 1.29184 1.29515 1.29772 1.30203 1.30745 Alpha virt. eigenvalues -- 1.32323 1.32583 1.33592 1.34059 1.34412 Alpha virt. eigenvalues -- 1.34907 1.35881 1.36628 1.37014 1.37768 Alpha virt. eigenvalues -- 1.38435 1.39343 1.40004 1.41088 1.41686 Alpha virt. eigenvalues -- 1.42872 1.43177 1.44200 1.44544 1.45053 Alpha virt. eigenvalues -- 1.45962 1.46564 1.47006 1.49013 1.49619 Alpha virt. eigenvalues -- 1.50430 1.50667 1.51120 1.51362 1.51826 Alpha virt. eigenvalues -- 1.52853 1.53778 1.54281 1.54748 1.55761 Alpha virt. eigenvalues -- 1.55994 1.57000 1.57636 1.58239 1.58583 Alpha virt. eigenvalues -- 1.59901 1.60175 1.60835 1.61522 1.62290 Alpha virt. eigenvalues -- 1.62553 1.62646 1.63464 1.63712 1.64852 Alpha virt. eigenvalues -- 1.64950 1.65830 1.66848 1.67572 1.67986 Alpha virt. eigenvalues -- 1.68992 1.69618 1.70436 1.71045 1.71695 Alpha virt. eigenvalues -- 1.72336 1.72785 1.73516 1.74087 1.74700 Alpha virt. eigenvalues -- 1.75960 1.76186 1.77304 1.78423 1.79122 Alpha virt. eigenvalues -- 1.79646 1.79724 1.80190 1.81000 1.81955 Alpha virt. eigenvalues -- 1.82256 1.83339 1.85104 1.85599 1.85934 Alpha virt. eigenvalues -- 1.86477 1.87053 1.87462 1.89698 1.89834 Alpha virt. eigenvalues -- 1.91165 1.91632 1.92003 1.92697 1.93433 Alpha virt. eigenvalues -- 1.94615 1.95679 1.96420 1.96534 1.98090 Alpha virt. eigenvalues -- 1.98597 1.99217 2.00558 2.01462 2.02639 Alpha virt. eigenvalues -- 2.03160 2.03799 2.04579 2.05480 2.05702 Alpha virt. eigenvalues -- 2.07254 2.07503 2.09490 2.10548 2.11216 Alpha virt. eigenvalues -- 2.11798 2.12648 2.14119 2.14510 2.15721 Alpha virt. eigenvalues -- 2.15856 2.16954 2.17998 2.18495 2.19338 Alpha virt. eigenvalues -- 2.19448 2.21656 2.22112 2.22450 2.24776 Alpha virt. eigenvalues -- 2.24929 2.25603 2.25870 2.26669 2.27993 Alpha virt. eigenvalues -- 2.29311 2.30794 2.30933 2.31892 2.32828 Alpha virt. eigenvalues -- 2.33959 2.34426 2.34941 2.35626 2.36266 Alpha virt. eigenvalues -- 2.38227 2.39170 2.41250 2.42895 2.44465 Alpha virt. eigenvalues -- 2.44861 2.45220 2.47175 2.48117 2.48895 Alpha virt. eigenvalues -- 2.49695 2.52179 2.53471 2.55058 2.55939 Alpha virt. eigenvalues -- 2.57948 2.59203 2.60093 2.60508 2.64246 Alpha virt. eigenvalues -- 2.65362 2.67183 2.68219 2.69657 2.70162 Alpha virt. eigenvalues -- 2.72570 2.73759 2.74445 2.75828 2.78228 Alpha virt. eigenvalues -- 2.80102 2.81432 2.82891 2.84734 2.86475 Alpha virt. eigenvalues -- 2.87314 2.88542 2.91267 2.92567 2.96331 Alpha virt. eigenvalues -- 2.97531 3.00838 3.02085 3.02808 3.04556 Alpha virt. eigenvalues -- 3.06338 3.08203 3.10514 3.11743 3.15170 Alpha virt. eigenvalues -- 3.15909 3.18399 3.21159 3.22052 3.23249 Alpha virt. eigenvalues -- 3.23826 3.26400 3.27966 3.28523 3.30454 Alpha virt. eigenvalues -- 3.33483 3.33719 3.35047 3.35644 3.37225 Alpha virt. eigenvalues -- 3.38987 3.40043 3.40617 3.43970 3.44973 Alpha virt. eigenvalues -- 3.45053 3.45393 3.46483 3.48171 3.48584 Alpha virt. eigenvalues -- 3.50082 3.50880 3.51511 3.52625 3.53389 Alpha virt. eigenvalues -- 3.56044 3.56691 3.56921 3.58822 3.60224 Alpha virt. eigenvalues -- 3.60767 3.61005 3.62979 3.63400 3.64727 Alpha virt. eigenvalues -- 3.65811 3.67009 3.68002 3.68594 3.69347 Alpha virt. eigenvalues -- 3.70108 3.71484 3.72462 3.73617 3.74580 Alpha virt. eigenvalues -- 3.75950 3.76101 3.77669 3.77824 3.79405 Alpha virt. eigenvalues -- 3.80136 3.80890 3.83952 3.84520 3.85460 Alpha virt. eigenvalues -- 3.86880 3.87600 3.88084 3.90290 3.90665 Alpha virt. eigenvalues -- 3.91813 3.93297 3.93778 3.95790 3.96756 Alpha virt. eigenvalues -- 3.97250 3.98958 3.99365 4.01089 4.02330 Alpha virt. eigenvalues -- 4.02832 4.03805 4.05143 4.05353 4.05777 Alpha virt. eigenvalues -- 4.06605 4.07213 4.08323 4.09691 4.11575 Alpha virt. eigenvalues -- 4.12103 4.13895 4.17077 4.17299 4.18278 Alpha virt. eigenvalues -- 4.19861 4.20282 4.21817 4.22396 4.23190 Alpha virt. eigenvalues -- 4.23985 4.26581 4.28565 4.30194 4.31868 Alpha virt. eigenvalues -- 4.33642 4.34086 4.35062 4.37627 4.38423 Alpha virt. eigenvalues -- 4.40235 4.40981 4.41781 4.43150 4.45868 Alpha virt. eigenvalues -- 4.46353 4.46542 4.48157 4.50000 4.50414 Alpha virt. eigenvalues -- 4.51611 4.53060 4.54558 4.55110 4.56242 Alpha virt. eigenvalues -- 4.57795 4.59732 4.60130 4.61045 4.62316 Alpha virt. eigenvalues -- 4.62807 4.65148 4.66261 4.67805 4.69604 Alpha virt. eigenvalues -- 4.69983 4.70877 4.72498 4.74259 4.76030 Alpha virt. eigenvalues -- 4.76333 4.77681 4.79541 4.80759 4.82099 Alpha virt. eigenvalues -- 4.82972 4.86381 4.86723 4.87736 4.89490 Alpha virt. eigenvalues -- 4.91563 4.93405 4.94681 4.96092 4.98674 Alpha virt. eigenvalues -- 4.99923 5.00760 5.01774 5.03462 5.04139 Alpha virt. eigenvalues -- 5.05440 5.07064 5.07895 5.08895 5.10672 Alpha virt. eigenvalues -- 5.11733 5.12884 5.14081 5.15467 5.15600 Alpha virt. eigenvalues -- 5.17610 5.19603 5.20933 5.22378 5.23182 Alpha virt. eigenvalues -- 5.23610 5.25014 5.26119 5.27181 5.29592 Alpha virt. eigenvalues -- 5.31399 5.31892 5.34148 5.35405 5.38861 Alpha virt. eigenvalues -- 5.39768 5.41079 5.42805 5.46370 5.47723 Alpha virt. eigenvalues -- 5.49176 5.51526 5.52875 5.54488 5.56012 Alpha virt. eigenvalues -- 5.56853 5.59314 5.61506 5.64075 5.66072 Alpha virt. eigenvalues -- 5.68177 5.69905 5.75703 5.78366 5.82397 Alpha virt. eigenvalues -- 5.83726 5.85953 5.88016 5.90101 5.90347 Alpha virt. eigenvalues -- 5.91314 5.93283 5.96597 5.98296 6.01777 Alpha virt. eigenvalues -- 6.03341 6.06158 6.06548 6.08321 6.08722 Alpha virt. eigenvalues -- 6.12491 6.18789 6.25718 6.27932 6.30706 Alpha virt. eigenvalues -- 6.32678 6.35194 6.38337 6.40055 6.42824 Alpha virt. eigenvalues -- 6.45598 6.51191 6.52606 6.55527 6.57060 Alpha virt. eigenvalues -- 6.60080 6.60850 6.61588 6.64850 6.66315 Alpha virt. eigenvalues -- 6.67359 6.68955 6.72067 6.72685 6.75513 Alpha virt. eigenvalues -- 6.79158 6.79572 6.82020 6.84765 6.85181 Alpha virt. eigenvalues -- 6.87262 6.88764 6.92015 6.96732 6.98365 Alpha virt. eigenvalues -- 6.99059 7.00837 7.06025 7.07600 7.11244 Alpha virt. eigenvalues -- 7.14173 7.17679 7.18240 7.23122 7.27209 Alpha virt. eigenvalues -- 7.32457 7.33616 7.41994 7.48432 7.49678 Alpha virt. eigenvalues -- 7.54414 7.70493 7.81988 7.84993 7.96791 Alpha virt. eigenvalues -- 8.12886 8.31741 8.37346 13.57410 14.98163 Alpha virt. eigenvalues -- 15.68508 15.74669 17.31493 17.59217 17.91238 Alpha virt. eigenvalues -- 18.07650 18.46449 19.62086 Beta occ. eigenvalues -- -19.35483 -19.31765 -19.31621 -19.30239 -10.36679 Beta occ. eigenvalues -- -10.35313 -10.29582 -10.28703 -10.28555 -10.28231 Beta occ. eigenvalues -- -1.25577 -1.22255 -1.02476 -0.96350 -0.87865 Beta occ. eigenvalues -- -0.85101 -0.79726 -0.79652 -0.70167 -0.66379 Beta occ. eigenvalues -- -0.61309 -0.59588 -0.57915 -0.56245 -0.55972 Beta occ. eigenvalues -- -0.53664 -0.52612 -0.49928 -0.49511 -0.48427 Beta occ. eigenvalues -- -0.47295 -0.47246 -0.46776 -0.45447 -0.43710 Beta occ. eigenvalues -- -0.43130 -0.41792 -0.39839 -0.35603 -0.34284 Beta virt. eigenvalues -- -0.03051 0.02679 0.03398 0.03842 0.04085 Beta virt. eigenvalues -- 0.05158 0.05437 0.05517 0.05989 0.06550 Beta virt. eigenvalues -- 0.07483 0.07688 0.08188 0.08307 0.09069 Beta virt. eigenvalues -- 0.10106 0.10809 0.11465 0.11703 0.12300 Beta virt. eigenvalues -- 0.12455 0.12519 0.13243 0.13567 0.13764 Beta virt. eigenvalues -- 0.14055 0.14406 0.14987 0.15192 0.15450 Beta virt. eigenvalues -- 0.16171 0.16665 0.17163 0.17776 0.17965 Beta virt. eigenvalues -- 0.18315 0.18568 0.18726 0.19922 0.20500 Beta virt. eigenvalues -- 0.20763 0.21222 0.22217 0.22702 0.22910 Beta virt. eigenvalues -- 0.23511 0.23796 0.24106 0.24328 0.24653 Beta virt. eigenvalues -- 0.25336 0.25391 0.25883 0.27215 0.27421 Beta virt. eigenvalues -- 0.27942 0.28324 0.28759 0.29121 0.29151 Beta virt. eigenvalues -- 0.29976 0.30250 0.30495 0.30715 0.31076 Beta virt. eigenvalues -- 0.31949 0.32844 0.33227 0.33719 0.34192 Beta virt. eigenvalues -- 0.34273 0.35015 0.35432 0.36173 0.36334 Beta virt. eigenvalues -- 0.36657 0.37067 0.37378 0.37458 0.37894 Beta virt. eigenvalues -- 0.38305 0.39149 0.39313 0.39546 0.39727 Beta virt. eigenvalues -- 0.40384 0.40936 0.41354 0.41541 0.42264 Beta virt. eigenvalues -- 0.42529 0.42624 0.43502 0.43958 0.44332 Beta virt. eigenvalues -- 0.44724 0.44986 0.45756 0.45888 0.46793 Beta virt. eigenvalues -- 0.47264 0.47576 0.47986 0.48267 0.48784 Beta virt. eigenvalues -- 0.49246 0.49638 0.50081 0.50385 0.50871 Beta virt. eigenvalues -- 0.51405 0.51988 0.52328 0.52656 0.53276 Beta virt. eigenvalues -- 0.53970 0.54684 0.54954 0.55175 0.55700 Beta virt. eigenvalues -- 0.56245 0.56557 0.57166 0.57478 0.58384 Beta virt. eigenvalues -- 0.59118 0.59355 0.60181 0.60389 0.60698 Beta virt. eigenvalues -- 0.61385 0.62143 0.62664 0.62947 0.63844 Beta virt. eigenvalues -- 0.64594 0.65377 0.65873 0.66559 0.66739 Beta virt. eigenvalues -- 0.68258 0.68774 0.69236 0.70369 0.70756 Beta virt. eigenvalues -- 0.71516 0.71960 0.72563 0.73685 0.74016 Beta virt. eigenvalues -- 0.74634 0.75643 0.75984 0.76294 0.77243 Beta virt. eigenvalues -- 0.77451 0.78104 0.78733 0.79484 0.79700 Beta virt. eigenvalues -- 0.80539 0.80782 0.81656 0.81948 0.82461 Beta virt. eigenvalues -- 0.82758 0.83357 0.83887 0.84205 0.84765 Beta virt. eigenvalues -- 0.86187 0.86913 0.87076 0.87586 0.88097 Beta virt. eigenvalues -- 0.88431 0.89163 0.90002 0.90325 0.90796 Beta virt. eigenvalues -- 0.91523 0.92037 0.92430 0.92556 0.93095 Beta virt. eigenvalues -- 0.94145 0.94976 0.95106 0.95394 0.96534 Beta virt. eigenvalues -- 0.97057 0.97215 0.97691 0.98361 0.98593 Beta virt. eigenvalues -- 0.99222 0.99808 1.00916 1.01176 1.01292 Beta virt. eigenvalues -- 1.01830 1.02818 1.03388 1.04279 1.04693 Beta virt. eigenvalues -- 1.04869 1.06397 1.06816 1.07283 1.07983 Beta virt. eigenvalues -- 1.08183 1.08925 1.09126 1.09543 1.10072 Beta virt. eigenvalues -- 1.10892 1.10981 1.12019 1.12842 1.13546 Beta virt. eigenvalues -- 1.14064 1.14683 1.15052 1.15678 1.16780 Beta virt. eigenvalues -- 1.17100 1.17858 1.18609 1.19102 1.19626 Beta virt. eigenvalues -- 1.20199 1.21959 1.22331 1.22757 1.23870 Beta virt. eigenvalues -- 1.24004 1.24670 1.24826 1.25581 1.27269 Beta virt. eigenvalues -- 1.28566 1.29184 1.29586 1.29812 1.30218 Beta virt. eigenvalues -- 1.30817 1.32339 1.32602 1.33638 1.34103 Beta virt. eigenvalues -- 1.34460 1.35039 1.35912 1.36737 1.37044 Beta virt. eigenvalues -- 1.37785 1.38525 1.39355 1.40047 1.41131 Beta virt. eigenvalues -- 1.41711 1.42962 1.43269 1.44300 1.44661 Beta virt. eigenvalues -- 1.45151 1.46085 1.46649 1.47088 1.49102 Beta virt. eigenvalues -- 1.49673 1.50543 1.50735 1.51180 1.51520 Beta virt. eigenvalues -- 1.51970 1.53003 1.53849 1.54346 1.54770 Beta virt. eigenvalues -- 1.55891 1.56047 1.57076 1.57676 1.58240 Beta virt. eigenvalues -- 1.58599 1.59973 1.60202 1.60872 1.61557 Beta virt. eigenvalues -- 1.62319 1.62585 1.62689 1.63527 1.63866 Beta virt. eigenvalues -- 1.64920 1.65047 1.65903 1.66899 1.67601 Beta virt. eigenvalues -- 1.68028 1.69011 1.69703 1.70458 1.71092 Beta virt. eigenvalues -- 1.71875 1.72438 1.72808 1.73548 1.74277 Beta virt. eigenvalues -- 1.74742 1.76026 1.76221 1.77405 1.78483 Beta virt. eigenvalues -- 1.79180 1.79707 1.79774 1.80271 1.81140 Beta virt. eigenvalues -- 1.81997 1.82273 1.83382 1.85171 1.85681 Beta virt. eigenvalues -- 1.85976 1.86513 1.87269 1.87485 1.89749 Beta virt. eigenvalues -- 1.90042 1.91273 1.91712 1.92049 1.92790 Beta virt. eigenvalues -- 1.93558 1.94695 1.95765 1.96489 1.96603 Beta virt. eigenvalues -- 1.98236 1.98655 1.99360 2.00692 2.01659 Beta virt. eigenvalues -- 2.02772 2.03442 2.03941 2.04776 2.05711 Beta virt. eigenvalues -- 2.05812 2.07443 2.07575 2.09574 2.10721 Beta virt. eigenvalues -- 2.11334 2.11975 2.12761 2.14284 2.14657 Beta virt. eigenvalues -- 2.15876 2.16088 2.17153 2.18293 2.18715 Beta virt. eigenvalues -- 2.19527 2.19623 2.21853 2.22514 2.22692 Beta virt. eigenvalues -- 2.24939 2.25588 2.25953 2.26174 2.26918 Beta virt. eigenvalues -- 2.28765 2.29411 2.30937 2.31248 2.32129 Beta virt. eigenvalues -- 2.33052 2.34222 2.34712 2.35097 2.35883 Beta virt. eigenvalues -- 2.36639 2.38506 2.39422 2.41675 2.43241 Beta virt. eigenvalues -- 2.44566 2.45100 2.45443 2.47355 2.48371 Beta virt. eigenvalues -- 2.49020 2.49832 2.52300 2.53904 2.55283 Beta virt. eigenvalues -- 2.56336 2.58129 2.59435 2.60298 2.60873 Beta virt. eigenvalues -- 2.64439 2.65534 2.67604 2.68697 2.70145 Beta virt. eigenvalues -- 2.70454 2.72839 2.73922 2.74589 2.76325 Beta virt. eigenvalues -- 2.78373 2.80177 2.81542 2.83060 2.84845 Beta virt. eigenvalues -- 2.86560 2.87412 2.88642 2.91406 2.92962 Beta virt. eigenvalues -- 2.96584 2.97717 3.01001 3.02205 3.03023 Beta virt. eigenvalues -- 3.04748 3.06589 3.08357 3.10722 3.11844 Beta virt. eigenvalues -- 3.15298 3.16111 3.18780 3.21203 3.22240 Beta virt. eigenvalues -- 3.23270 3.24458 3.26469 3.28077 3.28640 Beta virt. eigenvalues -- 3.31298 3.33565 3.33805 3.35170 3.35927 Beta virt. eigenvalues -- 3.37607 3.39150 3.40113 3.40733 3.44016 Beta virt. eigenvalues -- 3.45074 3.45168 3.45441 3.46640 3.48313 Beta virt. eigenvalues -- 3.48657 3.50154 3.50960 3.51592 3.52684 Beta virt. eigenvalues -- 3.53451 3.56070 3.56763 3.56947 3.58861 Beta virt. eigenvalues -- 3.60289 3.60902 3.61064 3.63169 3.63422 Beta virt. eigenvalues -- 3.64782 3.65865 3.67047 3.68109 3.68624 Beta virt. eigenvalues -- 3.69371 3.70167 3.71514 3.72511 3.73712 Beta virt. eigenvalues -- 3.74619 3.76015 3.76139 3.77778 3.77872 Beta virt. eigenvalues -- 3.79484 3.80202 3.80918 3.83986 3.84547 Beta virt. eigenvalues -- 3.85528 3.86942 3.87641 3.88115 3.90357 Beta virt. eigenvalues -- 3.90762 3.91850 3.93382 3.93857 3.95845 Beta virt. eigenvalues -- 3.96827 3.97294 3.99013 3.99442 4.01126 Beta virt. eigenvalues -- 4.02389 4.02856 4.03895 4.05165 4.05394 Beta virt. eigenvalues -- 4.05801 4.06646 4.07243 4.08398 4.09726 Beta virt. eigenvalues -- 4.11614 4.12188 4.13923 4.17170 4.17362 Beta virt. eigenvalues -- 4.18430 4.19935 4.20324 4.21894 4.22449 Beta virt. eigenvalues -- 4.23262 4.24172 4.26694 4.28657 4.30225 Beta virt. eigenvalues -- 4.32036 4.33698 4.34190 4.35141 4.37716 Beta virt. eigenvalues -- 4.38546 4.40278 4.41072 4.41853 4.43275 Beta virt. eigenvalues -- 4.45963 4.46372 4.46668 4.48545 4.50203 Beta virt. eigenvalues -- 4.50659 4.51634 4.53124 4.54694 4.55386 Beta virt. eigenvalues -- 4.56701 4.58035 4.59805 4.60328 4.61420 Beta virt. eigenvalues -- 4.62388 4.63185 4.65526 4.66439 4.68205 Beta virt. eigenvalues -- 4.69720 4.70128 4.72022 4.72581 4.74433 Beta virt. eigenvalues -- 4.76042 4.76496 4.77748 4.79799 4.81246 Beta virt. eigenvalues -- 4.82613 4.83133 4.86500 4.87197 4.87999 Beta virt. eigenvalues -- 4.89833 4.91788 4.93615 4.94753 4.96262 Beta virt. eigenvalues -- 4.98919 4.99983 5.00808 5.01822 5.03517 Beta virt. eigenvalues -- 5.04260 5.05460 5.07079 5.07942 5.08972 Beta virt. eigenvalues -- 5.10712 5.11861 5.13093 5.14217 5.15571 Beta virt. eigenvalues -- 5.15641 5.17648 5.19622 5.20953 5.22459 Beta virt. eigenvalues -- 5.23204 5.23632 5.25089 5.26229 5.27253 Beta virt. eigenvalues -- 5.29668 5.31496 5.31967 5.34191 5.35471 Beta virt. eigenvalues -- 5.38905 5.39793 5.41124 5.42840 5.46412 Beta virt. eigenvalues -- 5.47751 5.49209 5.51558 5.52913 5.54608 Beta virt. eigenvalues -- 5.56030 5.56928 5.59341 5.61578 5.64130 Beta virt. eigenvalues -- 5.66203 5.68243 5.69938 5.76407 5.78504 Beta virt. eigenvalues -- 5.82710 5.83813 5.86113 5.88048 5.90181 Beta virt. eigenvalues -- 5.90397 5.91400 5.93685 5.96802 5.98528 Beta virt. eigenvalues -- 6.01933 6.03631 6.06296 6.08075 6.09207 Beta virt. eigenvalues -- 6.09457 6.12836 6.18943 6.26518 6.30167 Beta virt. eigenvalues -- 6.32438 6.34663 6.35760 6.39475 6.42218 Beta virt. eigenvalues -- 6.42880 6.45964 6.51324 6.54517 6.56015 Beta virt. eigenvalues -- 6.57350 6.61054 6.61560 6.62941 6.65755 Beta virt. eigenvalues -- 6.67664 6.68236 6.69636 6.72830 6.73626 Beta virt. eigenvalues -- 6.77075 6.79430 6.80042 6.82200 6.85142 Beta virt. eigenvalues -- 6.88552 6.90672 6.91385 6.93177 6.96818 Beta virt. eigenvalues -- 6.98476 6.99174 7.05310 7.07170 7.08414 Beta virt. eigenvalues -- 7.11379 7.14499 7.19870 7.21308 7.24255 Beta virt. eigenvalues -- 7.27431 7.32681 7.36269 7.43580 7.49343 Beta virt. eigenvalues -- 7.51901 7.54555 7.70500 7.83065 7.85072 Beta virt. eigenvalues -- 7.98065 8.12888 8.31846 8.38235 13.60148 Beta virt. eigenvalues -- 14.98175 15.69589 15.74984 17.31495 17.59214 Beta virt. eigenvalues -- 17.91264 18.07663 18.46453 19.62115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.433132 0.390373 -0.028172 -0.008285 -0.074463 -0.076275 2 C 0.390373 6.973615 0.402142 0.511047 -0.812576 -0.136717 3 H -0.028172 0.402142 0.378196 -0.001710 -0.046484 0.015286 4 H -0.008285 0.511047 -0.001710 0.448347 -0.163972 0.018716 5 C -0.074463 -0.812576 -0.046484 -0.163972 7.150913 -0.668607 6 C -0.076275 -0.136717 0.015286 0.018716 -0.668607 7.044705 7 H 0.004493 0.041483 0.010590 0.001156 -0.140630 0.232531 8 H 0.003528 0.029678 -0.011866 0.009895 -0.075485 0.262619 9 C 0.009283 -0.043325 -0.006109 -0.000419 0.232667 -0.307195 10 H 0.001915 -0.007770 -0.000984 -0.006196 0.101449 -0.175033 11 C -0.001420 0.005105 0.000299 0.002091 -0.130669 0.117233 12 H 0.000029 0.000241 -0.000168 0.000207 -0.001134 -0.000783 13 H -0.000097 0.003712 -0.000029 0.000186 -0.004066 -0.027858 14 H 0.000520 0.000565 0.000028 0.000028 -0.015214 0.014936 15 C 0.020754 -0.120660 -0.022447 -0.037809 -0.658229 0.130571 16 H 0.002627 -0.024363 -0.004175 -0.006720 -0.013406 -0.018826 17 H 0.001322 0.010683 -0.003186 0.000302 -0.066575 -0.021295 18 H -0.003713 -0.014361 0.001760 -0.007882 -0.047498 0.007825 19 O 0.039098 0.063146 -0.006189 0.035075 -0.414004 0.128012 20 O -0.003982 0.014090 0.001493 -0.003605 -0.066316 -0.052976 21 O -0.003348 -0.025359 -0.001607 -0.003236 0.031032 0.073017 22 O 0.010145 0.019534 0.003168 0.002513 0.007873 -0.026457 23 H -0.001108 -0.003670 0.000536 -0.000349 -0.003726 0.020417 7 8 9 10 11 12 1 H 0.004493 0.003528 0.009283 0.001915 -0.001420 0.000029 2 C 0.041483 0.029678 -0.043325 -0.007770 0.005105 0.000241 3 H 0.010590 -0.011866 -0.006109 -0.000984 0.000299 -0.000168 4 H 0.001156 0.009895 -0.000419 -0.006196 0.002091 0.000207 5 C -0.140630 -0.075485 0.232667 0.101449 -0.130669 -0.001134 6 C 0.232531 0.262619 -0.307195 -0.175033 0.117233 -0.000783 7 H 1.003903 -0.208648 -0.080836 -0.026720 -0.035353 -0.012734 8 H -0.208648 0.718344 -0.065516 0.012659 -0.041334 0.002124 9 C -0.080836 -0.065516 6.136182 0.229112 -0.335931 -0.025512 10 H -0.026720 0.012659 0.229112 0.805696 -0.275536 -0.015392 11 C -0.035353 -0.041334 -0.335931 -0.275536 6.664710 0.465160 12 H -0.012734 0.002124 -0.025512 -0.015392 0.465160 0.378042 13 H -0.021099 -0.002550 -0.029386 0.010864 0.386852 -0.006120 14 H 0.010802 -0.009320 -0.041289 -0.050572 0.456241 0.003391 15 C -0.100901 -0.039436 -0.015429 -0.000926 -0.006067 0.000098 16 H 0.002245 -0.022372 0.007020 0.000712 0.000183 -0.000242 17 H -0.042526 0.006273 0.001308 0.001297 0.001014 0.000595 18 H -0.009161 -0.000391 0.000392 -0.000971 0.000782 0.000254 19 O -0.005419 0.010478 0.037771 -0.023100 0.010596 -0.000079 20 O -0.024523 0.018476 0.001680 0.000710 0.006202 0.002509 21 O -0.015068 0.018514 -0.300885 -0.011649 0.074396 -0.003851 22 O 0.039094 -0.063427 -0.110667 0.003082 -0.032231 -0.003429 23 H -0.001983 0.007303 0.002119 0.006516 -0.005490 0.000068 13 14 15 16 17 18 1 H -0.000097 0.000520 0.020754 0.002627 0.001322 -0.003713 2 C 0.003712 0.000565 -0.120660 -0.024363 0.010683 -0.014361 3 H -0.000029 0.000028 -0.022447 -0.004175 -0.003186 0.001760 4 H 0.000186 0.000028 -0.037809 -0.006720 0.000302 -0.007882 5 C -0.004066 -0.015214 -0.658229 -0.013406 -0.066575 -0.047498 6 C -0.027858 0.014936 0.130571 -0.018826 -0.021295 0.007825 7 H -0.021099 0.010802 -0.100901 0.002245 -0.042526 -0.009161 8 H -0.002550 -0.009320 -0.039436 -0.022372 0.006273 -0.000391 9 C -0.029386 -0.041289 -0.015429 0.007020 0.001308 0.000392 10 H 0.010864 -0.050572 -0.000926 0.000712 0.001297 -0.000971 11 C 0.386852 0.456241 -0.006067 0.000183 0.001014 0.000782 12 H -0.006120 0.003391 0.000098 -0.000242 0.000595 0.000254 13 H 0.416287 -0.026150 0.000426 0.000311 0.000085 0.000001 14 H -0.026150 0.400018 0.001317 0.000200 -0.000059 0.000034 15 C 0.000426 0.001317 7.033857 0.451931 0.456546 0.415976 16 H 0.000311 0.000200 0.451931 0.379786 0.006732 -0.012195 17 H 0.000085 -0.000059 0.456546 0.006732 0.376467 -0.004303 18 H 0.000001 0.000034 0.415976 -0.012195 -0.004303 0.420918 19 O -0.000010 0.001766 0.028662 -0.006032 0.007979 -0.018458 20 O 0.001007 -0.000241 0.012601 -0.004429 0.005828 0.008635 21 O 0.002842 0.005595 -0.005710 -0.001791 0.000324 0.000655 22 O 0.017439 -0.004809 -0.001485 0.000740 -0.000266 -0.000561 23 H 0.007877 -0.003810 -0.000011 -0.000253 -0.000066 0.000026 19 20 21 22 23 1 H 0.039098 -0.003982 -0.003348 0.010145 -0.001108 2 C 0.063146 0.014090 -0.025359 0.019534 -0.003670 3 H -0.006189 0.001493 -0.001607 0.003168 0.000536 4 H 0.035075 -0.003605 -0.003236 0.002513 -0.000349 5 C -0.414004 -0.066316 0.031032 0.007873 -0.003726 6 C 0.128012 -0.052976 0.073017 -0.026457 0.020417 7 H -0.005419 -0.024523 -0.015068 0.039094 -0.001983 8 H 0.010478 0.018476 0.018514 -0.063427 0.007303 9 C 0.037771 0.001680 -0.300885 -0.110667 0.002119 10 H -0.023100 0.000710 -0.011649 0.003082 0.006516 11 C 0.010596 0.006202 0.074396 -0.032231 -0.005490 12 H -0.000079 0.002509 -0.003851 -0.003429 0.000068 13 H -0.000010 0.001007 0.002842 0.017439 0.007877 14 H 0.001766 -0.000241 0.005595 -0.004809 -0.003810 15 C 0.028662 0.012601 -0.005710 -0.001485 -0.000011 16 H -0.006032 -0.004429 -0.001791 0.000740 -0.000253 17 H 0.007979 0.005828 0.000324 -0.000266 -0.000066 18 H -0.018458 0.008635 0.000655 -0.000561 0.000026 19 O 8.704571 -0.262390 -0.002199 -0.000198 0.000095 20 O -0.262390 8.782872 0.000057 0.000020 -0.000010 21 O -0.002199 0.000057 8.799884 -0.100365 0.008538 22 O -0.000198 0.000020 -0.100365 8.404229 0.144087 23 H 0.000095 -0.000010 0.008538 0.144087 0.674159 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000750 -0.008739 0.003317 -0.006206 0.017399 -0.004426 2 C -0.008739 0.024099 -0.000855 0.010774 -0.029431 -0.003819 3 H 0.003317 -0.000855 -0.003356 0.001236 0.000471 -0.002567 4 H -0.006206 0.010774 0.001236 0.009245 -0.024481 0.003216 5 C 0.017399 -0.029431 0.000471 -0.024481 -0.003439 0.030586 6 C -0.004426 -0.003819 -0.002567 0.003216 0.030586 0.013939 7 H 0.000394 -0.004061 -0.000504 -0.000825 0.021820 -0.011894 8 H -0.004810 0.011615 0.001803 0.003457 -0.061921 -0.002161 9 C 0.001478 -0.000553 0.000888 -0.000889 0.009604 -0.006056 10 H 0.000229 0.000227 -0.000013 -0.000114 -0.007720 0.005385 11 C -0.000699 -0.000001 -0.000048 0.000227 0.006432 -0.005318 12 H -0.000076 0.000210 0.000022 0.000051 -0.001068 0.000817 13 H -0.000018 -0.000015 0.000003 -0.000002 0.000687 0.000099 14 H -0.000043 -0.000149 -0.000032 0.000015 0.001260 -0.001549 15 C 0.001896 -0.003042 -0.001438 0.001105 0.010315 0.008092 16 H 0.000580 -0.008321 -0.001025 -0.002356 0.021703 -0.007926 17 H -0.000112 0.004150 0.000160 0.001142 -0.011066 0.006854 18 H -0.000438 0.006102 0.000548 0.001805 -0.017087 0.003279 19 O -0.001090 0.010035 0.001361 0.005004 0.005115 -0.012550 20 O -0.000529 -0.000241 -0.000074 -0.000384 0.023448 -0.011109 21 O 0.000362 -0.000132 -0.000020 -0.000276 0.002244 -0.001762 22 O 0.000110 -0.000464 0.000134 -0.000063 0.000193 0.000023 23 H 0.000050 -0.000095 -0.000003 -0.000015 0.000235 -0.000124 7 8 9 10 11 12 1 H 0.000394 -0.004810 0.001478 0.000229 -0.000699 -0.000076 2 C -0.004061 0.011615 -0.000553 0.000227 -0.000001 0.000210 3 H -0.000504 0.001803 0.000888 -0.000013 -0.000048 0.000022 4 H -0.000825 0.003457 -0.000889 -0.000114 0.000227 0.000051 5 C 0.021820 -0.061921 0.009604 -0.007720 0.006432 -0.001068 6 C -0.011894 -0.002161 -0.006056 0.005385 -0.005318 0.000817 7 H 0.001058 -0.019457 0.008883 0.000655 -0.003684 0.000171 8 H -0.019457 0.101575 -0.031810 -0.000241 0.005807 0.000491 9 C 0.008883 -0.031810 0.022167 -0.003080 0.000915 -0.000852 10 H 0.000655 -0.000241 -0.003080 -0.005417 0.003604 0.000066 11 C -0.003684 0.005807 0.000915 0.003604 -0.005213 0.000354 12 H 0.000171 0.000491 -0.000852 0.000066 0.000354 0.000098 13 H 0.000186 -0.000862 0.000052 0.000013 0.000069 -0.000240 14 H -0.000506 0.000499 0.001815 0.001065 -0.001631 0.000284 15 C 0.004254 -0.001548 -0.000067 0.000037 0.001289 0.000093 16 H 0.002248 -0.008978 0.001497 0.000248 -0.000500 -0.000094 17 H -0.002422 0.005875 -0.001221 -0.000225 0.000502 0.000116 18 H -0.000733 0.002280 -0.000418 -0.000114 0.000194 0.000034 19 O 0.002511 -0.007776 0.007164 0.000141 -0.001666 -0.000507 20 O -0.002340 0.006768 -0.004051 0.001710 -0.000544 0.000655 21 O -0.000234 0.000316 -0.000967 0.000929 -0.000973 0.000041 22 O 0.000372 -0.001788 0.000972 -0.000370 -0.000121 -0.000047 23 H 0.000052 -0.000271 0.000269 0.000002 -0.000142 -0.000009 13 14 15 16 17 18 1 H -0.000018 -0.000043 0.001896 0.000580 -0.000112 -0.000438 2 C -0.000015 -0.000149 -0.003042 -0.008321 0.004150 0.006102 3 H 0.000003 -0.000032 -0.001438 -0.001025 0.000160 0.000548 4 H -0.000002 0.000015 0.001105 -0.002356 0.001142 0.001805 5 C 0.000687 0.001260 0.010315 0.021703 -0.011066 -0.017087 6 C 0.000099 -0.001549 0.008092 -0.007926 0.006854 0.003279 7 H 0.000186 -0.000506 0.004254 0.002248 -0.002422 -0.000733 8 H -0.000862 0.000499 -0.001548 -0.008978 0.005875 0.002280 9 C 0.000052 0.001815 -0.000067 0.001497 -0.001221 -0.000418 10 H 0.000013 0.001065 0.000037 0.000248 -0.000225 -0.000114 11 C 0.000069 -0.001631 0.001289 -0.000500 0.000502 0.000194 12 H -0.000240 0.000284 0.000093 -0.000094 0.000116 0.000034 13 H 0.000402 -0.000011 0.000002 0.000000 -0.000002 -0.000001 14 H -0.000011 -0.000817 0.000112 -0.000027 0.000028 0.000016 15 C 0.000002 0.000112 0.002694 0.006080 -0.006465 -0.000490 16 H 0.000000 -0.000027 0.006080 0.007211 -0.003313 -0.006671 17 H -0.000002 0.000028 -0.006465 -0.003313 0.002021 0.002545 18 H -0.000001 0.000016 -0.000490 -0.006671 0.002545 0.007366 19 O -0.000034 -0.000176 -0.020542 -0.003100 0.002780 0.006707 20 O -0.000120 -0.000009 -0.003125 0.002832 -0.005390 -0.004132 21 O 0.000043 -0.000207 0.000348 -0.000047 0.000006 0.000007 22 O -0.000126 0.000174 0.000061 0.000048 -0.000045 0.000007 23 H 0.000015 -0.000027 -0.000033 0.000018 -0.000012 -0.000004 19 20 21 22 23 1 H -0.001090 -0.000529 0.000362 0.000110 0.000050 2 C 0.010035 -0.000241 -0.000132 -0.000464 -0.000095 3 H 0.001361 -0.000074 -0.000020 0.000134 -0.000003 4 H 0.005004 -0.000384 -0.000276 -0.000063 -0.000015 5 C 0.005115 0.023448 0.002244 0.000193 0.000235 6 C -0.012550 -0.011109 -0.001762 0.000023 -0.000124 7 H 0.002511 -0.002340 -0.000234 0.000372 0.000052 8 H -0.007776 0.006768 0.000316 -0.001788 -0.000271 9 C 0.007164 -0.004051 -0.000967 0.000972 0.000269 10 H 0.000141 0.001710 0.000929 -0.000370 0.000002 11 C -0.001666 -0.000544 -0.000973 -0.000121 -0.000142 12 H -0.000507 0.000655 0.000041 -0.000047 -0.000009 13 H -0.000034 -0.000120 0.000043 -0.000126 0.000015 14 H -0.000176 -0.000009 -0.000207 0.000174 -0.000027 15 C -0.020542 -0.003125 0.000348 0.000061 -0.000033 16 H -0.003100 0.002832 -0.000047 0.000048 0.000018 17 H 0.002780 -0.005390 0.000006 -0.000045 -0.000012 18 H 0.006707 -0.004132 0.000007 0.000007 -0.000004 19 O 0.469076 -0.170010 0.000551 0.000336 0.000048 20 O -0.170010 0.875976 -0.000779 -0.000133 -0.000023 21 O 0.000551 -0.000779 0.000104 0.000377 -0.000039 22 O 0.000336 -0.000133 0.000377 0.000217 0.000136 23 H 0.000048 -0.000023 -0.000039 0.000136 -0.000052 Mulliken charges and spin densities: 1 2 1 H 0.283645 -0.000624 2 C -1.276613 0.007294 3 H 0.319627 0.000008 4 H 0.210621 0.001665 5 C 1.879121 -0.004702 6 C -0.553847 0.001026 7 H 0.379305 -0.004055 8 H 0.440452 -0.001137 9 C 0.704966 0.005739 10 H 0.420836 -0.002983 11 C -1.326832 -0.001149 12 H 0.216726 0.000607 13 H 0.269477 0.000141 14 H 0.256023 0.000085 15 C -1.543626 -0.000374 16 H 0.262318 0.000106 17 H 0.261521 -0.004096 18 H 0.262237 0.000801 19 O -0.329171 0.293379 20 O -0.437707 0.708396 21 O -0.539786 -0.000106 22 O -0.308029 0.000003 23 H 0.148735 -0.000024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.462719 0.008343 5 C 1.879121 -0.004702 6 C 0.265910 -0.004165 9 C 1.125803 0.002756 11 C -0.584606 -0.000315 15 C -0.757550 -0.003563 19 O -0.329171 0.293379 20 O -0.437707 0.708396 21 O -0.539786 -0.000106 22 O -0.159294 -0.000022 Electronic spatial extent (au): = 1675.5313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9911 Y= -0.9044 Z= 1.5689 Tot= 2.6915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8465 YY= -62.9864 ZZ= -62.3658 XY= -5.7766 XZ= 2.1282 YZ= 0.7379 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8864 YY= -2.2535 ZZ= -1.6329 XY= -5.7766 XZ= 2.1282 YZ= 0.7379 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.2455 YYY= -1.3418 ZZZ= -4.3904 XYY= -7.0577 XXY= -16.2544 XXZ= 3.9935 XZZ= -1.0264 YZZ= -0.2599 YYZ= -0.2995 XYZ= 3.9936 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1087.1576 YYYY= -574.5128 ZZZZ= -280.5202 XXXY= 51.4962 XXXZ= 1.8883 YYYX= 16.7168 YYYZ= -0.5914 ZZZX= -5.0089 ZZZY= -6.4518 XXYY= -308.4896 XXZZ= -266.7436 YYZZ= -139.9887 XXYZ= 4.9247 YYXZ= 3.9285 ZZXY= 6.4330 N-N= 6.022393432099D+02 E-N=-2.462386706598D+03 KE= 5.337138632863D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00010 -0.46684 -0.16658 -0.15572 2 C(13) -0.00103 -1.15581 -0.41242 -0.38554 3 H(1) -0.00050 -2.21969 -0.79204 -0.74041 4 H(1) -0.00007 -0.30235 -0.10788 -0.10085 5 C(13) -0.00879 -9.88069 -3.52568 -3.29584 6 C(13) 0.00253 2.84673 1.01578 0.94957 7 H(1) -0.00010 -0.46550 -0.16610 -0.15527 8 H(1) -0.00041 -1.85119 -0.66055 -0.61749 9 C(13) -0.00069 -0.77595 -0.27688 -0.25883 10 H(1) 0.00000 0.02051 0.00732 0.00684 11 C(13) 0.00001 0.00568 0.00203 0.00190 12 H(1) 0.00001 0.03855 0.01376 0.01286 13 H(1) 0.00006 0.26318 0.09391 0.08779 14 H(1) 0.00004 0.16362 0.05838 0.05458 15 C(13) 0.00267 3.00141 1.07098 1.00116 16 H(1) -0.00036 -1.58872 -0.56690 -0.52994 17 H(1) -0.00012 -0.55768 -0.19899 -0.18602 18 H(1) -0.00022 -0.98354 -0.35095 -0.32807 19 O(17) 0.04019 -24.36242 -8.69312 -8.12643 20 O(17) 0.03878 -23.50906 -8.38862 -7.84178 21 O(17) -0.00009 0.05441 0.01941 0.01815 22 O(17) -0.00017 0.10093 0.03601 0.03367 23 H(1) 0.00000 -0.02021 -0.00721 -0.00674 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000786 0.004563 -0.003776 2 Atom -0.002205 0.007382 -0.005177 3 Atom -0.001175 0.003420 -0.002245 4 Atom -0.004238 0.008459 -0.004222 5 Atom -0.003653 0.004642 -0.000989 6 Atom 0.003845 -0.003546 -0.000299 7 Atom 0.002142 -0.006312 0.004170 8 Atom 0.000360 -0.000685 0.000325 9 Atom 0.007053 -0.003218 -0.003835 10 Atom 0.011787 -0.005580 -0.006208 11 Atom 0.003230 -0.001556 -0.001674 12 Atom 0.003311 -0.001575 -0.001736 13 Atom 0.001854 -0.001214 -0.000640 14 Atom 0.002290 -0.001106 -0.001184 15 Atom -0.007020 -0.005089 0.012109 16 Atom -0.003024 0.001274 0.001750 17 Atom -0.007794 -0.001711 0.009506 18 Atom -0.001930 0.003224 -0.001294 19 Atom 1.253044 -0.564128 -0.688916 20 Atom 2.293423 -1.027372 -1.266051 21 Atom 0.002776 -0.000999 -0.001777 22 Atom 0.001329 -0.000505 -0.000824 23 Atom 0.001020 -0.000355 -0.000665 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005561 0.001680 0.002640 2 Atom 0.004178 -0.000027 -0.001166 3 Atom 0.002371 -0.000393 -0.001143 4 Atom 0.000427 0.000124 0.001214 5 Atom 0.006005 -0.003847 -0.007633 6 Atom -0.002594 -0.015780 0.003876 7 Atom 0.002824 -0.010788 -0.001486 8 Atom 0.002599 -0.003830 -0.002621 9 Atom 0.001907 -0.001554 -0.000099 10 Atom 0.000214 0.003336 0.000654 11 Atom -0.000446 -0.001254 -0.000013 12 Atom -0.001803 -0.001837 0.000631 13 Atom -0.000004 -0.001333 0.000012 14 Atom -0.000394 -0.000173 0.000045 15 Atom 0.000614 0.012116 -0.006801 16 Atom 0.000881 -0.000286 -0.004574 17 Atom -0.001022 0.003208 -0.007936 18 Atom -0.005076 0.003332 -0.005713 19 Atom -0.742804 0.476975 -0.226643 20 Atom -1.368387 0.910136 -0.340001 21 Atom 0.002157 0.000103 0.000038 22 Atom 0.001090 -0.000476 -0.000037 23 Atom 0.000758 -0.000236 -0.000086 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0046 -2.430 -0.867 -0.810 -0.1794 -0.1711 0.9688 1 H(1) Bbb -0.0043 -2.284 -0.815 -0.762 0.8371 -0.5439 0.0590 Bcc 0.0088 4.714 1.682 1.572 0.5169 0.8215 0.2408 Baa -0.0054 -0.719 -0.256 -0.240 -0.1934 0.1522 0.9692 2 C(13) Bbb -0.0037 -0.494 -0.176 -0.165 0.9175 -0.3219 0.2336 Bcc 0.0090 1.212 0.433 0.404 0.3476 0.9345 -0.0774 Baa -0.0025 -1.323 -0.472 -0.441 -0.1795 0.2563 0.9498 3 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.9065 -0.3320 0.2609 Bcc 0.0046 2.473 0.882 0.825 0.3822 0.9078 -0.1727 Baa -0.0044 -2.341 -0.835 -0.781 -0.5231 -0.0629 0.8499 4 H(1) Bbb -0.0042 -2.241 -0.800 -0.748 0.8516 -0.0784 0.5183 Bcc 0.0086 4.583 1.635 1.529 0.0340 0.9949 0.0946 Baa -0.0068 -0.916 -0.327 -0.306 0.8255 -0.5405 -0.1626 5 C(13) Bbb -0.0062 -0.830 -0.296 -0.277 0.4048 0.3662 0.8379 Bcc 0.0130 1.746 0.623 0.582 0.3933 0.7575 -0.5211 Baa -0.0143 -1.917 -0.684 -0.639 0.6422 -0.1182 0.7573 6 C(13) Bbb -0.0043 -0.580 -0.207 -0.193 0.2283 0.9727 -0.0417 Bcc 0.0186 2.497 0.891 0.833 0.7317 -0.1997 -0.6517 Baa -0.0084 -4.475 -1.597 -1.493 0.6674 -0.5436 0.5090 7 H(1) Bbb -0.0060 -3.222 -1.150 -1.075 0.3222 0.8270 0.4608 Bcc 0.0144 7.697 2.747 2.568 -0.6714 -0.1435 0.7270 Baa -0.0035 -1.861 -0.664 -0.621 0.6974 0.0229 0.7163 8 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 -0.3541 0.8799 0.3167 Bcc 0.0062 3.288 1.173 1.097 0.6230 0.4745 -0.6218 Baa -0.0041 -0.550 -0.196 -0.184 0.1795 -0.2822 0.9424 9 C(13) Bbb -0.0035 -0.470 -0.168 -0.157 -0.1254 0.9436 0.3065 Bcc 0.0076 1.020 0.364 0.340 0.9757 0.1732 -0.1340 Baa -0.0071 -3.765 -1.343 -1.256 -0.1570 -0.3810 0.9111 10 H(1) Bbb -0.0053 -2.847 -1.016 -0.950 -0.0840 0.9244 0.3721 Bcc 0.0124 6.612 2.359 2.205 0.9840 0.0181 0.1771 Baa -0.0020 -0.270 -0.096 -0.090 0.2458 0.2697 0.9310 11 C(13) Bbb -0.0016 -0.209 -0.075 -0.070 0.0156 0.9593 -0.2820 Bcc 0.0036 0.479 0.171 0.160 0.9692 -0.0838 -0.2316 Baa -0.0023 -1.250 -0.446 -0.417 0.2368 -0.2214 0.9460 12 H(1) Bbb -0.0022 -1.155 -0.412 -0.385 0.3492 0.9280 0.1298 Bcc 0.0045 2.406 0.858 0.802 0.9067 -0.2996 -0.2970 Baa -0.0012 -0.654 -0.233 -0.218 0.3111 -0.6194 0.7209 13 H(1) Bbb -0.0012 -0.644 -0.230 -0.215 0.2482 0.7851 0.5675 Bcc 0.0024 1.298 0.463 0.433 0.9174 -0.0024 -0.3979 Baa -0.0012 -0.643 -0.229 -0.214 -0.0033 -0.4264 0.9045 14 H(1) Bbb -0.0011 -0.608 -0.217 -0.203 0.1245 0.8973 0.4235 Bcc 0.0023 1.250 0.446 0.417 0.9922 -0.1140 -0.0502 Baa -0.0144 -1.931 -0.689 -0.644 0.7948 -0.3915 -0.4638 15 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.4560 0.8895 0.0306 Bcc 0.0194 2.603 0.929 0.868 0.4005 -0.2358 0.8854 Baa -0.0035 -1.880 -0.671 -0.627 0.7157 -0.5464 -0.4351 16 H(1) Bbb -0.0026 -1.409 -0.503 -0.470 0.6928 0.4764 0.5413 Bcc 0.0062 3.289 1.174 1.097 -0.0885 -0.6889 0.7195 Baa -0.0084 -4.492 -1.603 -1.498 0.9665 -0.1206 -0.2264 17 H(1) Bbb -0.0057 -3.041 -1.085 -1.014 0.2082 0.8844 0.4177 Bcc 0.0141 7.532 2.688 2.513 0.1499 -0.4508 0.8799 Baa -0.0052 -2.781 -0.992 -0.928 0.3182 0.6553 0.6850 18 H(1) Bbb -0.0049 -2.639 -0.942 -0.880 0.8350 0.1484 -0.5298 Bcc 0.0102 5.420 1.934 1.808 -0.4488 0.7406 -0.5000 Baa -0.8714 63.053 22.499 21.032 0.1330 0.7761 0.6164 19 O(17) Bbb -0.7654 55.383 19.762 18.474 -0.3759 -0.5359 0.7560 Bcc 1.6368 -118.437 -42.261 -39.506 0.9171 -0.3322 0.2205 Baa -1.5227 110.185 39.317 36.754 0.2529 0.9148 0.3150 20 O(17) Bbb -1.4828 107.297 38.286 35.790 -0.3068 -0.2330 0.9228 Bcc 3.0056 -217.481 -77.603 -72.544 0.9176 -0.3300 0.2218 Baa -0.0020 0.143 0.051 0.048 -0.4135 0.9096 0.0401 21 O(17) Bbb -0.0018 0.129 0.046 0.043 -0.0014 -0.0447 0.9990 Bcc 0.0038 -0.272 -0.097 -0.091 0.9105 0.4131 0.0197 Baa -0.0011 0.082 0.029 0.027 -0.4222 0.7026 -0.5728 22 O(17) Bbb -0.0008 0.056 0.020 0.019 -0.1200 0.5830 0.8036 Bcc 0.0019 -0.138 -0.049 -0.046 0.8985 0.4080 -0.1618 Baa -0.0007 -0.379 -0.135 -0.126 0.3519 -0.5724 0.7406 23 H(1) Bbb -0.0007 -0.361 -0.129 -0.120 -0.2277 0.7151 0.6609 Bcc 0.0014 0.740 0.264 0.247 0.9079 0.4013 -0.1213 --------------------------------------------------------------------------------- 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 -0.002023946 -0.000213762 0.002953156 2 6 -0.000011889 -0.000593508 0.001014926 3 1 -0.001528011 -0.003059855 -0.001650507 4 1 0.003060540 -0.001863689 0.001577362 5 6 -0.002118152 -0.004062268 -0.003363125 6 6 -0.000130322 0.000201023 -0.000928783 7 1 0.000985962 0.002685840 -0.001940941 8 1 -0.001316275 -0.001856455 -0.002471722 9 6 0.002218337 0.004487241 -0.001409815 10 1 0.000718342 0.000972246 0.003192065 11 6 -0.000634812 0.000603066 -0.000324458 12 1 0.001403032 0.003694469 -0.000902738 13 1 -0.001811767 -0.000665677 -0.003239284 14 1 -0.003175856 0.001199571 0.002352791 15 6 0.001040596 0.000212181 -0.000760380 16 1 -0.000719967 -0.002447170 -0.002896881 17 1 0.001382468 0.002785106 -0.001904641 18 1 0.003457364 -0.001432871 0.001008785 19 8 -0.001506026 -0.012704375 0.012345666 20 8 0.005763174 0.019616807 -0.006191728 21 8 0.003009096 0.001987637 0.016005697 22 8 0.003377884 -0.009822595 -0.015325493 23 1 -0.011439772 0.000277040 0.002860053 ------------------------------------------------------------------- Cartesian Forces: Max 0.019616807 RMS 0.005045003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021300902 RMS 0.003727911 Search for a local minimum. Step number 1 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00268 0.00289 0.00293 0.00379 0.00389 Eigenvalues --- 0.00412 0.00467 0.01131 0.03052 0.03739 Eigenvalues --- 0.03756 0.04577 0.04694 0.05522 0.05549 Eigenvalues --- 0.05570 0.05693 0.05717 0.05760 0.06153 Eigenvalues --- 0.06885 0.07643 0.09079 0.12737 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.17036 0.17437 0.20437 0.22030 0.25000 Eigenvalues --- 0.25000 0.28726 0.28872 0.29495 0.29560 Eigenvalues --- 0.29723 0.31779 0.33955 0.34143 0.34157 Eigenvalues --- 0.34159 0.34160 0.34178 0.34189 0.34202 Eigenvalues --- 0.34215 0.34246 0.34375 0.34599 0.36639 Eigenvalues --- 0.39254 0.52644 0.61878 RFO step: Lambda=-4.13598646D-03 EMin= 2.67666815D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03812709 RMS(Int)= 0.00105253 Iteration 2 RMS(Cart)= 0.00099184 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06331 -0.00348 0.00000 -0.00995 -0.00995 2.05335 R2 2.06917 -0.00372 0.00000 -0.01073 -0.01073 2.05843 R3 2.07013 -0.00388 0.00000 -0.01120 -0.01120 2.05892 R4 2.88519 -0.00691 0.00000 -0.02291 -0.02291 2.86228 R5 2.90577 -0.00798 0.00000 -0.02739 -0.02739 2.87838 R6 2.88981 -0.00692 0.00000 -0.02315 -0.02315 2.86666 R7 2.84551 -0.01012 0.00000 -0.03144 -0.03144 2.81406 R8 2.07030 -0.00344 0.00000 -0.00995 -0.00995 2.06036 R9 2.07089 -0.00335 0.00000 -0.00969 -0.00969 2.06120 R10 2.90271 -0.00738 0.00000 -0.02518 -0.02518 2.87752 R11 2.07407 -0.00333 0.00000 -0.00968 -0.00968 2.06438 R12 2.88849 -0.00672 0.00000 -0.02241 -0.02241 2.86608 R13 2.72580 -0.00975 0.00000 -0.02459 -0.02459 2.70121 R14 2.07060 -0.00401 0.00000 -0.01159 -0.01159 2.05902 R15 2.06990 -0.00370 0.00000 -0.01070 -0.01070 2.05920 R16 2.07067 -0.00411 0.00000 -0.01188 -0.01188 2.05879 R17 2.07063 -0.00381 0.00000 -0.01101 -0.01101 2.05961 R18 2.06702 -0.00358 0.00000 -0.01029 -0.01029 2.05673 R19 2.06969 -0.00383 0.00000 -0.01106 -0.01106 2.05864 R20 2.49485 -0.02130 0.00000 -0.03420 -0.03420 2.46065 R21 2.76393 -0.01761 0.00000 -0.04752 -0.04752 2.71642 R22 1.83987 -0.01177 0.00000 -0.02219 -0.02219 1.81769 A1 1.87758 0.00077 0.00000 0.00361 0.00359 1.88117 A2 1.90351 0.00076 0.00000 0.00498 0.00498 1.90849 A3 1.95098 -0.00096 0.00000 -0.00617 -0.00618 1.94480 A4 1.89525 0.00068 0.00000 0.00484 0.00484 1.90009 A5 1.91234 -0.00079 0.00000 -0.00505 -0.00506 1.90728 A6 1.92285 -0.00038 0.00000 -0.00176 -0.00176 1.92109 A7 2.01058 -0.00066 0.00000 -0.00644 -0.00644 2.00414 A8 1.95127 0.00039 0.00000 0.00226 0.00224 1.95351 A9 1.78887 0.00029 0.00000 0.00408 0.00407 1.79293 A10 1.93318 -0.00001 0.00000 -0.00193 -0.00193 1.93125 A11 1.89188 0.00000 0.00000 -0.00046 -0.00045 1.89142 A12 1.87710 0.00004 0.00000 0.00360 0.00359 1.88069 A13 1.87290 0.00069 0.00000 0.00336 0.00336 1.87627 A14 1.88845 0.00058 0.00000 0.00051 0.00049 1.88894 A15 2.05136 -0.00229 0.00000 -0.01162 -0.01164 2.03973 A16 1.86451 -0.00017 0.00000 0.00455 0.00454 1.86905 A17 1.88258 0.00066 0.00000 0.00336 0.00337 1.88595 A18 1.89585 0.00066 0.00000 0.00129 0.00126 1.89711 A19 1.92055 0.00003 0.00000 0.00069 0.00071 1.92126 A20 1.96016 -0.00082 0.00000 -0.00764 -0.00767 1.95249 A21 1.96717 0.00017 0.00000 -0.00246 -0.00251 1.96466 A22 1.90892 0.00046 0.00000 0.00513 0.00513 1.91405 A23 1.74517 0.00032 0.00000 0.00973 0.00974 1.75491 A24 1.94973 0.00000 0.00000 -0.00309 -0.00314 1.94659 A25 1.92162 -0.00061 0.00000 -0.00359 -0.00360 1.91802 A26 1.94168 -0.00083 0.00000 -0.00556 -0.00557 1.93611 A27 1.92477 -0.00031 0.00000 -0.00150 -0.00151 1.92327 A28 1.88748 0.00066 0.00000 0.00326 0.00324 1.89073 A29 1.88761 0.00059 0.00000 0.00459 0.00459 1.89220 A30 1.89940 0.00057 0.00000 0.00325 0.00324 1.90265 A31 1.91342 -0.00067 0.00000 -0.00434 -0.00435 1.90907 A32 1.93596 -0.00070 0.00000 -0.00436 -0.00437 1.93159 A33 1.93045 -0.00054 0.00000 -0.00293 -0.00294 1.92751 A34 1.89603 0.00061 0.00000 0.00300 0.00299 1.89902 A35 1.88998 0.00064 0.00000 0.00408 0.00407 1.89406 A36 1.89704 0.00072 0.00000 0.00493 0.00492 1.90196 A37 1.98105 -0.00407 0.00000 -0.01600 -0.01600 1.96505 A38 1.89679 -0.00303 0.00000 -0.01192 -0.01192 1.88487 A39 1.74629 -0.00086 0.00000 -0.00522 -0.00522 1.74107 D1 1.04479 -0.00002 0.00000 0.00395 0.00395 1.04874 D2 -3.01134 -0.00024 0.00000 -0.00230 -0.00230 -3.01364 D3 -1.00570 0.00013 0.00000 0.00506 0.00507 -1.00063 D4 -1.03490 0.00015 0.00000 0.00664 0.00663 -1.02827 D5 1.19215 -0.00008 0.00000 0.00038 0.00038 1.19253 D6 -3.08539 0.00029 0.00000 0.00775 0.00775 -3.07764 D7 -3.11897 0.00004 0.00000 0.00490 0.00490 -3.11407 D8 -0.89192 -0.00019 0.00000 -0.00135 -0.00135 -0.89327 D9 1.11373 0.00018 0.00000 0.00601 0.00602 1.11975 D10 -3.12345 0.00028 0.00000 0.01383 0.01384 -3.10961 D11 1.15364 -0.00016 0.00000 0.00657 0.00658 1.16023 D12 -1.00015 0.00015 0.00000 0.01298 0.01298 -0.98717 D13 0.92362 0.00030 0.00000 0.01788 0.01788 0.94150 D14 -1.08247 -0.00014 0.00000 0.01063 0.01062 -1.07185 D15 3.04692 0.00016 0.00000 0.01703 0.01702 3.06394 D16 -1.13188 0.00026 0.00000 0.01490 0.01491 -1.11698 D17 -3.13797 -0.00018 0.00000 0.00765 0.00765 -3.13032 D18 0.99142 0.00012 0.00000 0.01405 0.01405 1.00547 D19 -1.14915 0.00034 0.00000 0.00607 0.00608 -1.14307 D20 3.04014 0.00045 0.00000 0.00791 0.00791 3.04805 D21 0.93380 0.00037 0.00000 0.00655 0.00656 0.94035 D22 1.11878 -0.00023 0.00000 -0.00242 -0.00242 1.11636 D23 -0.97511 -0.00012 0.00000 -0.00059 -0.00059 -0.97571 D24 -3.08146 -0.00020 0.00000 -0.00194 -0.00194 -3.08340 D25 -3.09990 -0.00022 0.00000 -0.00191 -0.00191 -3.10181 D26 1.08939 -0.00011 0.00000 -0.00007 -0.00008 1.08931 D27 -1.01695 -0.00019 0.00000 -0.00143 -0.00143 -1.01838 D28 -3.13889 -0.00051 0.00000 -0.01927 -0.01927 3.12503 D29 1.01105 0.00010 0.00000 -0.01379 -0.01379 0.99726 D30 -1.07991 0.00009 0.00000 -0.01327 -0.01326 -1.09317 D31 -0.69700 -0.00025 0.00000 -0.00802 -0.00802 -0.70501 D32 -2.82796 -0.00029 0.00000 -0.00983 -0.00982 -2.83777 D33 1.23442 0.00026 0.00000 0.00285 0.00285 1.23727 D34 1.42130 -0.00038 0.00000 -0.00894 -0.00894 1.41236 D35 -0.70966 -0.00043 0.00000 -0.01074 -0.01074 -0.72040 D36 -2.93046 0.00012 0.00000 0.00193 0.00192 -2.92854 D37 -2.84704 0.00011 0.00000 -0.00116 -0.00115 -2.84819 D38 1.30519 0.00007 0.00000 -0.00296 -0.00295 1.30224 D39 -0.91562 0.00061 0.00000 0.00972 0.00971 -0.90590 D40 1.11786 0.00000 0.00000 0.00325 0.00324 1.12110 D41 -0.97437 0.00011 0.00000 0.00513 0.00511 -0.96926 D42 -3.08368 0.00015 0.00000 0.00573 0.00571 -3.07797 D43 -1.01969 0.00020 0.00000 0.00391 0.00392 -1.01577 D44 -3.11193 0.00031 0.00000 0.00579 0.00579 -3.10614 D45 1.06195 0.00035 0.00000 0.00639 0.00639 1.06834 D46 -2.93524 -0.00044 0.00000 -0.00893 -0.00892 -2.94416 D47 1.25572 -0.00033 0.00000 -0.00705 -0.00705 1.24867 D48 -0.85360 -0.00029 0.00000 -0.00645 -0.00645 -0.86005 D49 1.06414 -0.00049 0.00000 -0.01157 -0.01157 1.05256 D50 3.10273 -0.00021 0.00000 -0.00635 -0.00635 3.09639 D51 -1.16219 0.00048 0.00000 0.00344 0.00344 -1.15874 D52 2.06515 -0.00103 0.00000 -0.11662 -0.11662 1.94852 Item Value Threshold Converged? Maximum Force 0.021301 0.000450 NO RMS Force 0.003728 0.000300 NO Maximum Displacement 0.174880 0.001800 NO RMS Displacement 0.038276 0.001200 NO Predicted change in Energy=-2.126426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.246745 1.481863 -1.513485 2 6 0 -0.904063 1.682491 -0.671847 3 1 0 -0.413217 2.416439 -0.033951 4 1 0 -1.840255 2.103307 -1.037285 5 6 0 -1.176525 0.426237 0.129257 6 6 0 0.060388 -0.232876 0.725647 7 1 0 -0.266304 -1.134779 1.243896 8 1 0 0.474421 0.437844 1.479586 9 6 0 1.168568 -0.620854 -0.243931 10 1 0 0.738555 -1.036034 -1.158320 11 6 0 2.129998 -1.621520 0.368108 12 1 0 1.609173 -2.555125 0.578625 13 1 0 2.544472 -1.242244 1.301794 14 1 0 2.945622 -1.830747 -0.323207 15 6 0 -2.229676 0.652730 1.197326 16 1 0 -1.848726 1.356242 1.937483 17 1 0 -2.477641 -0.281968 1.696738 18 1 0 -3.134533 1.069920 0.756936 19 8 0 -1.753528 -0.493876 -0.889561 20 8 0 -2.045552 -1.663967 -0.398515 21 8 0 1.858458 0.514579 -0.771268 22 8 0 2.446289 1.227802 0.329676 23 1 0 3.377136 1.062092 0.152833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086588 0.000000 3 H 1.757888 1.089276 0.000000 4 H 1.775453 1.089535 1.772334 0.000000 5 C 2.162738 1.514654 2.137798 2.148004 0.000000 6 C 2.836965 2.559645 2.796455 3.489716 1.523175 7 H 3.801362 3.466095 3.776987 4.262196 2.123133 8 H 3.250928 2.842187 2.644529 3.803437 2.132872 9 C 2.834837 3.127988 3.430931 4.135636 2.595213 10 H 2.727043 3.213289 3.809246 4.064526 2.731962 11 C 4.338235 4.604728 4.789020 5.622488 3.896595 12 H 4.911072 5.083052 5.402015 6.017533 4.104943 13 H 4.810140 4.933733 4.890614 5.990812 4.243169 14 H 4.751984 5.223453 5.422551 6.236290 4.721313 15 C 3.459476 2.512263 2.815357 2.692454 1.516970 16 H 3.806745 2.794178 2.659183 3.067152 2.141599 17 H 4.288767 3.456217 3.812943 3.683840 2.156723 18 H 3.696461 2.718760 3.137542 2.441776 2.154554 19 O 2.561878 2.346393 3.316389 2.602826 1.489137 20 O 3.791452 3.546334 4.409891 3.826556 2.324372 21 O 2.432777 3.000904 3.053067 4.034266 3.166997 22 O 3.273259 3.526279 3.117989 4.583617 3.715838 23 H 4.010653 4.403823 4.029382 5.451759 4.597901 6 7 8 9 10 6 C 0.000000 7 H 1.090293 0.000000 8 H 1.090739 1.754242 0.000000 9 C 1.522719 2.129931 2.138503 0.000000 10 H 2.157384 2.605788 3.033254 1.092425 0.000000 11 C 2.517827 2.597342 2.866583 1.516664 2.146833 12 H 2.795209 2.444868 3.325246 2.147588 2.466290 13 H 2.742525 2.813425 2.671969 2.160672 3.058761 14 H 3.460905 3.640968 3.808334 2.151289 2.490006 15 C 2.500234 2.655595 2.727266 3.904779 4.148660 16 H 2.763794 3.031552 2.539711 4.215631 4.690522 17 H 2.717907 2.412958 3.046301 4.144380 4.366221 18 H 3.450474 3.650283 3.734473 4.730447 4.806667 19 O 2.442807 2.678475 3.383003 2.995264 2.564496 20 O 2.783297 2.478564 3.780891 3.382684 2.953448 21 O 2.456115 3.360935 2.643443 1.429420 1.951511 22 O 2.825402 3.711569 2.415490 2.319294 3.202411 23 H 3.606366 4.392188 3.252033 2.804907 3.617094 11 12 13 14 15 11 C 0.000000 12 H 1.089585 0.000000 13 H 1.089682 1.766752 0.000000 14 H 1.089465 1.767518 1.774228 0.000000 15 C 4.986639 5.040821 5.137540 5.938298 0.000000 16 H 5.211549 5.394659 5.143580 6.184932 1.089901 17 H 4.978955 4.808271 5.128326 5.990883 1.088374 18 H 5.925396 5.972896 6.155815 6.822672 1.089384 19 O 4.234984 4.208571 4.882099 4.918332 2.428275 20 O 4.245554 3.886641 4.912964 4.994528 2.819166 21 O 2.436151 3.362653 2.802611 2.623593 4.539525 22 O 2.867080 3.882431 2.656272 3.167066 4.790425 23 H 2.967064 4.048611 2.706180 2.963332 5.717944 16 17 18 19 20 16 H 0.000000 17 H 1.771221 0.000000 18 H 1.768889 1.772664 0.000000 19 O 3.379966 2.694102 2.657740 0.000000 20 O 3.823256 2.546901 3.161500 1.302121 0.000000 21 O 4.667863 5.052454 5.251073 3.751988 4.486235 22 O 4.587886 5.328541 5.599379 4.699912 5.391588 23 H 5.530021 6.202303 6.539635 5.461807 6.094336 21 22 23 21 O 0.000000 22 O 1.437466 0.000000 23 H 1.860138 0.961878 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.239479 -1.479502 -1.517012 2 6 0 0.898938 -1.680192 -0.677065 3 1 0 0.409427 -2.413690 -0.037627 4 1 0 1.833941 -2.101596 -1.044865 5 6 0 1.174167 -0.423820 0.122906 6 6 0 -0.060818 0.236105 0.722382 7 1 0 0.267708 1.138009 1.239470 8 1 0 -0.473175 -0.434166 1.477638 9 6 0 -1.171386 0.624332 -0.244360 10 1 0 -0.743605 1.039004 -1.160025 11 6 0 -2.130677 1.625676 0.369921 12 1 0 -1.608823 2.559087 0.578748 13 1 0 -2.542849 1.246908 1.304831 14 1 0 -2.948037 1.835094 -0.319283 15 6 0 2.230050 -0.650502 1.188235 16 1 0 1.850723 -1.353586 1.929631 17 1 0 2.479817 0.284229 1.686684 18 1 0 3.133519 -1.068289 0.745566 19 8 0 1.748913 0.495677 -0.897741 20 8 0 2.042834 1.665778 -0.407851 21 8 0 -1.863251 -0.510922 -0.769491 22 8 0 -2.448501 -1.223497 0.333245 23 1 0 -3.379733 -1.057376 0.158833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9447207 0.9116228 0.7622612 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 609.5589118940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 609.5428747268 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.64D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000659 -0.000371 -0.001288 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186007142 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000342288 0.000327152 0.000034267 2 6 0.000191127 0.001281843 0.000204194 3 1 0.000042871 0.000189526 -0.000358198 4 1 0.000056770 0.000178993 -0.000018230 5 6 -0.001311780 -0.001286815 -0.003019562 6 6 -0.000035682 -0.000096195 0.000757094 7 1 0.000195708 0.000301915 0.000045900 8 1 -0.000129708 -0.000427641 -0.000008700 9 6 0.000269803 0.000983968 -0.002142255 10 1 -0.000336399 -0.000730330 0.000432651 11 6 0.000225297 -0.001041096 -0.000370476 12 1 0.000352669 0.000022998 0.000124804 13 1 -0.000124200 -0.000219592 0.000194000 14 1 0.000239269 -0.000320695 0.000075315 15 6 -0.000533201 0.000514972 0.000408197 16 1 -0.000168874 -0.000057699 -0.000030565 17 1 -0.000045907 0.000122781 0.000144523 18 1 -0.000175807 0.000047781 0.000241915 19 8 -0.000396963 -0.003735074 0.004964520 20 8 -0.000051686 0.002710735 -0.003275093 21 8 0.000685113 0.001649398 0.006355445 22 8 0.001043567 -0.001881615 -0.006842692 23 1 0.000350302 0.001464692 0.002082944 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842692 RMS 0.001628781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007187159 RMS 0.001201967 Search for a local minimum. Step number 2 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.98D-03 DEPred=-2.13D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 5.0454D-01 5.0487D-01 Trust test= 9.32D-01 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00289 0.00294 0.00379 0.00389 Eigenvalues --- 0.00411 0.00480 0.01132 0.03122 0.03758 Eigenvalues --- 0.03888 0.04559 0.04732 0.05571 0.05595 Eigenvalues --- 0.05608 0.05721 0.05760 0.05804 0.06168 Eigenvalues --- 0.06845 0.07586 0.08960 0.12655 0.15662 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16260 Eigenvalues --- 0.17001 0.17225 0.20353 0.22105 0.23623 Eigenvalues --- 0.25041 0.28785 0.29082 0.29526 0.29660 Eigenvalues --- 0.30560 0.32729 0.33969 0.34123 0.34153 Eigenvalues --- 0.34160 0.34171 0.34179 0.34196 0.34210 Eigenvalues --- 0.34239 0.34356 0.34554 0.35161 0.36516 Eigenvalues --- 0.41646 0.52585 0.58928 RFO step: Lambda=-7.19756454D-04 EMin= 2.68210976D-03 Quartic linear search produced a step of -0.05459. Iteration 1 RMS(Cart)= 0.03129548 RMS(Int)= 0.00025471 Iteration 2 RMS(Cart)= 0.00049664 RMS(Int)= 0.00001288 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05335 -0.00030 0.00054 -0.00312 -0.00258 2.05077 R2 2.05843 -0.00006 0.00059 -0.00267 -0.00208 2.05635 R3 2.05892 0.00003 0.00061 -0.00254 -0.00193 2.05700 R4 2.86228 0.00171 0.00125 0.00007 0.00132 2.86360 R5 2.87838 0.00262 0.00150 0.00222 0.00371 2.88210 R6 2.86666 0.00127 0.00126 -0.00133 -0.00006 2.86660 R7 2.81406 -0.00035 0.00172 -0.00836 -0.00665 2.80741 R8 2.06036 -0.00029 0.00054 -0.00311 -0.00256 2.05779 R9 2.06120 -0.00032 0.00053 -0.00314 -0.00261 2.05859 R10 2.87752 0.00205 0.00137 0.00082 0.00219 2.87971 R11 2.06438 0.00005 0.00053 -0.00212 -0.00159 2.06279 R12 2.86608 0.00148 0.00122 -0.00052 0.00070 2.86678 R13 2.70121 0.00139 0.00134 -0.00238 -0.00104 2.70018 R14 2.05902 -0.00016 0.00063 -0.00315 -0.00252 2.05650 R15 2.05920 0.00004 0.00058 -0.00238 -0.00180 2.05740 R16 2.05879 0.00019 0.00065 -0.00223 -0.00158 2.05721 R17 2.05961 -0.00012 0.00060 -0.00289 -0.00229 2.05733 R18 2.05673 -0.00003 0.00056 -0.00248 -0.00191 2.05482 R19 2.05864 0.00007 0.00060 -0.00239 -0.00179 2.05685 R20 2.46065 -0.00366 0.00187 -0.01353 -0.01166 2.44899 R21 2.71642 -0.00328 0.00259 -0.01951 -0.01692 2.69950 R22 1.81769 -0.00030 0.00121 -0.00569 -0.00448 1.81321 A1 1.88117 -0.00034 -0.00020 -0.00044 -0.00064 1.88053 A2 1.90849 -0.00028 -0.00027 -0.00108 -0.00135 1.90714 A3 1.94480 0.00034 0.00034 0.00062 0.00095 1.94576 A4 1.90009 -0.00029 -0.00026 -0.00068 -0.00094 1.89915 A5 1.90728 0.00049 0.00028 0.00203 0.00230 1.90959 A6 1.92109 0.00005 0.00010 -0.00046 -0.00037 1.92072 A7 2.00414 0.00034 0.00035 0.00019 0.00050 2.00464 A8 1.95351 -0.00056 -0.00012 -0.00650 -0.00663 1.94688 A9 1.79293 0.00016 -0.00022 0.00473 0.00449 1.79743 A10 1.93125 -0.00010 0.00011 -0.00343 -0.00334 1.92791 A11 1.89142 0.00025 0.00002 0.00612 0.00614 1.89756 A12 1.88069 -0.00005 -0.00020 0.00013 -0.00005 1.88064 A13 1.87627 -0.00084 -0.00018 -0.00452 -0.00469 1.87158 A14 1.88894 -0.00051 -0.00003 0.00170 0.00165 1.89058 A15 2.03973 0.00246 0.00064 0.00931 0.00994 2.04966 A16 1.86905 0.00021 -0.00025 -0.00356 -0.00382 1.86524 A17 1.88595 -0.00072 -0.00018 -0.00393 -0.00410 1.88185 A18 1.89711 -0.00073 -0.00007 -0.00010 -0.00021 1.89690 A19 1.92126 -0.00048 -0.00004 -0.00770 -0.00779 1.91347 A20 1.95249 -0.00007 0.00042 -0.00154 -0.00117 1.95132 A21 1.96466 0.00114 0.00014 0.01039 0.01053 1.97519 A22 1.91405 -0.00019 -0.00028 -0.00768 -0.00801 1.90604 A23 1.75491 0.00017 -0.00053 0.00616 0.00566 1.76057 A24 1.94659 -0.00057 0.00017 0.00032 0.00048 1.94707 A25 1.91802 0.00033 0.00020 0.00062 0.00082 1.91884 A26 1.93611 0.00004 0.00030 -0.00120 -0.00089 1.93522 A27 1.92327 0.00045 0.00008 0.00289 0.00297 1.92624 A28 1.89073 -0.00033 -0.00018 -0.00233 -0.00250 1.88822 A29 1.89220 -0.00036 -0.00025 -0.00082 -0.00107 1.89113 A30 1.90265 -0.00015 -0.00018 0.00075 0.00057 1.90322 A31 1.90907 0.00007 0.00024 -0.00088 -0.00064 1.90843 A32 1.93159 0.00016 0.00024 -0.00006 0.00018 1.93177 A33 1.92751 0.00038 0.00016 0.00175 0.00191 1.92942 A34 1.89902 -0.00017 -0.00016 -0.00073 -0.00089 1.89813 A35 1.89406 -0.00023 -0.00022 -0.00050 -0.00072 1.89333 A36 1.90196 -0.00022 -0.00027 0.00037 0.00010 1.90206 A37 1.96505 0.00531 0.00087 0.01628 0.01716 1.98221 A38 1.88487 0.00719 0.00065 0.02431 0.02496 1.90983 A39 1.74107 0.00464 0.00028 0.02606 0.02634 1.76742 D1 1.04874 0.00044 -0.00022 0.02286 0.02265 1.07139 D2 -3.01364 0.00010 0.00013 0.01246 0.01259 -3.00105 D3 -1.00063 -0.00013 -0.00028 0.01236 0.01208 -0.98855 D4 -1.02827 0.00033 -0.00036 0.02173 0.02137 -1.00691 D5 1.19253 -0.00001 -0.00002 0.01133 0.01131 1.20384 D6 -3.07764 -0.00023 -0.00042 0.01122 0.01080 -3.06684 D7 -3.11407 0.00035 -0.00027 0.02159 0.02132 -3.09275 D8 -0.89327 0.00001 0.00007 0.01119 0.01127 -0.88200 D9 1.11975 -0.00022 -0.00033 0.01108 0.01075 1.13050 D10 -3.10961 -0.00055 -0.00076 -0.00307 -0.00383 -3.11344 D11 1.16023 -0.00010 -0.00036 0.00255 0.00219 1.16242 D12 -0.98717 -0.00048 -0.00071 -0.00544 -0.00617 -0.99333 D13 0.94150 0.00003 -0.00098 0.00878 0.00781 0.94931 D14 -1.07185 0.00048 -0.00058 0.01441 0.01384 -1.05801 D15 3.06394 0.00010 -0.00093 0.00641 0.00548 3.06942 D16 -1.11698 0.00001 -0.00081 0.00692 0.00611 -1.11087 D17 -3.13032 0.00045 -0.00042 0.01254 0.01214 -3.11819 D18 1.00547 0.00007 -0.00077 0.00455 0.00378 1.00925 D19 -1.14307 -0.00001 -0.00033 0.00788 0.00754 -1.13553 D20 3.04805 0.00005 -0.00043 0.00937 0.00893 3.05698 D21 0.94035 -0.00002 -0.00036 0.00778 0.00742 0.94777 D22 1.11636 -0.00009 0.00013 -0.00005 0.00009 1.11645 D23 -0.97571 -0.00003 0.00003 0.00144 0.00149 -0.97422 D24 -3.08340 -0.00011 0.00011 -0.00014 -0.00003 -3.08343 D25 -3.10181 0.00012 0.00010 0.00549 0.00559 -3.09622 D26 1.08931 0.00018 0.00000 0.00698 0.00698 1.09630 D27 -1.01838 0.00010 0.00008 0.00539 0.00547 -1.01291 D28 3.12503 0.00053 0.00105 0.03402 0.03508 -3.12308 D29 0.99726 -0.00006 0.00075 0.02839 0.02914 1.02640 D30 -1.09317 -0.00005 0.00072 0.02900 0.02972 -1.06345 D31 -0.70501 -0.00010 0.00044 0.02938 0.02984 -0.67517 D32 -2.83777 0.00054 0.00054 0.04567 0.04621 -2.79156 D33 1.23727 0.00046 -0.00016 0.03810 0.03794 1.27521 D34 1.41236 -0.00008 0.00049 0.02675 0.02725 1.43961 D35 -0.72040 0.00055 0.00059 0.04304 0.04361 -0.67678 D36 -2.92854 0.00047 -0.00010 0.03547 0.03535 -2.89319 D37 -2.84819 -0.00061 0.00006 0.02039 0.02048 -2.82772 D38 1.30224 0.00003 0.00016 0.03668 0.03684 1.33907 D39 -0.90590 -0.00006 -0.00053 0.02911 0.02857 -0.87734 D40 1.12110 -0.00064 -0.00018 -0.00391 -0.00407 1.11703 D41 -0.96926 -0.00047 -0.00028 -0.00066 -0.00092 -0.97018 D42 -3.07797 -0.00060 -0.00031 -0.00273 -0.00303 -3.08100 D43 -1.01577 0.00016 -0.00021 0.01233 0.01211 -1.00366 D44 -3.10614 0.00033 -0.00032 0.01559 0.01527 -3.09087 D45 1.06834 0.00020 -0.00035 0.01351 0.01316 1.08149 D46 -2.94416 0.00037 0.00049 0.00905 0.00953 -2.93462 D47 1.24867 0.00054 0.00038 0.01230 0.01268 1.26135 D48 -0.86005 0.00041 0.00035 0.01023 0.01058 -0.84947 D49 1.05256 0.00032 0.00063 0.01749 0.01812 1.07068 D50 3.09639 0.00033 0.00035 0.01639 0.01677 3.11315 D51 -1.15874 -0.00003 -0.00019 0.01098 0.01077 -1.14797 D52 1.94852 0.00011 0.00637 -0.01822 -0.01185 1.93667 Item Value Threshold Converged? Maximum Force 0.007187 0.000450 NO RMS Force 0.001202 0.000300 NO Maximum Displacement 0.137112 0.001800 NO RMS Displacement 0.031114 0.001200 NO Predicted change in Energy=-3.739856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294591 1.486300 -1.536998 2 6 0 -0.934853 1.681055 -0.682689 3 1 0 -0.436840 2.418363 -0.056203 4 1 0 -1.879858 2.095603 -1.029071 5 6 0 -1.184025 0.421816 0.122618 6 6 0 0.066414 -0.215171 0.719865 7 1 0 -0.249038 -1.117021 1.242302 8 1 0 0.469384 0.461553 1.472435 9 6 0 1.185553 -0.599683 -0.240284 10 1 0 0.757444 -1.001953 -1.160314 11 6 0 2.120161 -1.628831 0.366976 12 1 0 1.581306 -2.555983 0.552228 13 1 0 2.523806 -1.275282 1.314294 14 1 0 2.943456 -1.840831 -0.312988 15 6 0 -2.230178 0.646066 1.197966 16 1 0 -1.851670 1.361929 1.925648 17 1 0 -2.459900 -0.285057 1.710404 18 1 0 -3.144597 1.046158 0.763848 19 8 0 -1.759648 -0.508672 -0.882327 20 8 0 -2.074949 -1.667377 -0.395017 21 8 0 1.903351 0.527051 -0.747147 22 8 0 2.518845 1.224999 0.336682 23 1 0 3.446744 1.042522 0.174306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085223 0.000000 3 H 1.755485 1.088174 0.000000 4 H 1.772657 1.088516 1.770013 0.000000 5 C 2.162995 1.515351 2.139267 2.147588 0.000000 6 C 2.849345 2.562297 2.791246 3.490907 1.525141 7 H 3.808394 3.464846 3.770985 4.259068 2.120356 8 H 3.269626 2.846686 2.643309 3.800867 2.134794 9 C 2.867686 3.145411 3.431421 4.157343 2.605773 10 H 2.727650 3.207885 3.787339 4.070312 2.728064 11 C 4.377235 4.624959 4.805946 5.640967 3.896473 12 H 4.921779 5.080213 5.402520 6.009777 4.086429 13 H 4.868220 4.968922 4.928154 6.020505 4.248322 14 H 4.801349 5.251822 5.443627 6.266789 4.727094 15 C 3.454348 2.507176 2.816032 2.680220 1.516937 16 H 3.798669 2.783130 2.654342 3.044575 2.140206 17 H 4.286245 3.452283 3.810794 3.675420 2.156059 18 H 3.689194 2.716345 3.144420 2.432171 2.155186 19 O 2.560254 2.348413 3.316600 2.611174 1.485619 20 O 3.797299 3.548883 4.414914 3.821008 2.329468 21 O 2.524871 3.064520 3.087225 4.105181 3.209277 22 O 3.390336 3.629757 3.211628 4.687411 3.795019 23 H 4.138005 4.510050 4.126536 5.561455 4.672469 6 7 8 9 10 6 C 0.000000 7 H 1.088936 0.000000 8 H 1.089359 1.749568 0.000000 9 C 1.523879 2.126910 2.138347 0.000000 10 H 2.152120 2.607452 3.025921 1.091583 0.000000 11 C 2.518102 2.577061 2.883888 1.517037 2.140698 12 H 2.793277 2.428368 3.344948 2.147511 2.454904 13 H 2.741523 2.778289 2.694857 2.159645 3.052610 14 H 3.462213 3.624202 3.822269 2.153127 2.490045 15 C 2.498929 2.652425 2.719745 3.909945 4.147690 16 H 2.760472 3.029948 2.530488 4.214725 4.681728 17 H 2.714464 2.408152 3.032286 4.146505 4.371071 18 H 3.450143 3.645892 3.728903 4.739966 4.808647 19 O 2.446971 2.676953 3.384498 3.015744 2.579991 20 O 2.817322 2.513494 3.807013 3.434354 3.008475 21 O 2.465229 3.360604 2.643312 1.428872 1.954908 22 O 2.869727 3.737162 2.464361 2.332385 3.209804 23 H 3.647746 4.411694 3.299597 2.825191 3.632275 11 12 13 14 15 11 C 0.000000 12 H 1.088253 0.000000 13 H 1.088732 1.763306 0.000000 14 H 1.088627 1.765076 1.773132 0.000000 15 C 4.979071 5.019712 5.128886 5.935834 0.000000 16 H 5.210522 5.387174 5.145233 6.185660 1.088691 17 H 4.958577 4.778056 5.096545 5.975851 1.087361 18 H 5.918678 5.945954 6.150030 6.823391 1.088437 19 O 4.227107 4.172697 4.874506 4.921176 2.425374 20 O 4.263926 3.880089 4.921791 5.022071 2.813132 21 O 2.436412 3.361129 2.807651 2.622437 4.569868 22 O 2.881702 3.901444 2.684614 3.162542 4.861090 23 H 2.988824 4.070863 2.742919 2.967234 5.782084 16 17 18 19 20 16 H 0.000000 17 H 1.768851 0.000000 18 H 1.766678 1.771133 0.000000 19 O 3.375254 2.694923 2.654331 0.000000 20 O 3.822569 2.547900 3.138533 1.295950 0.000000 21 O 4.684126 5.073169 5.294749 3.809010 4.557015 22 O 4.652415 5.381011 5.682344 4.774631 5.477606 23 H 5.589491 6.245839 6.617654 5.534364 6.177117 21 22 23 21 O 0.000000 22 O 1.428513 0.000000 23 H 1.869985 0.959510 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.285027 -1.487969 -1.540218 2 6 0 0.922826 -1.687316 -0.685125 3 1 0 0.417550 -2.419016 -0.057882 4 1 0 1.864213 -2.111123 -1.030155 5 6 0 1.183039 -0.429191 0.118429 6 6 0 -0.061896 0.220258 0.713750 7 1 0 0.261498 1.119958 1.235035 8 1 0 -0.471666 -0.451545 1.467056 9 6 0 -1.176717 0.613619 -0.247836 10 1 0 -0.744223 1.010488 -1.168161 11 6 0 -2.102215 1.652306 0.357132 12 1 0 -1.554943 2.574720 0.541362 13 1 0 -2.509815 1.303972 1.304688 14 1 0 -2.923009 1.870860 -0.323780 15 6 0 2.226276 -0.661445 1.194912 16 1 0 1.840622 -1.372649 1.923409 17 1 0 2.464222 0.268305 1.706089 18 1 0 3.137277 -1.070649 0.762101 19 8 0 1.767991 0.494376 -0.887513 20 8 0 2.093636 1.650868 -0.401749 21 8 0 -1.904532 -0.507210 -0.753506 22 8 0 -2.527260 -1.197757 0.330931 23 1 0 -3.453310 -1.006957 0.167573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9514375 0.8925099 0.7483841 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.5413011621 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.5253236357 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.65D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000509 0.001294 0.004889 Ang= 0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186229001 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000700663 -0.000115060 -0.000989966 2 6 0.000467502 -0.000082732 0.000256865 3 1 0.000313980 0.000381505 0.000307167 4 1 -0.000394643 0.000342518 -0.000481541 5 6 -0.000674388 -0.000279254 -0.000506716 6 6 0.000152726 -0.000011103 0.000005506 7 1 -0.000280299 -0.000679973 0.000586452 8 1 0.000220980 0.000565590 0.000648292 9 6 0.000422323 0.000100284 -0.000530822 10 1 0.000069694 0.000227657 -0.000826109 11 6 0.000168252 -0.000183595 0.000170865 12 1 -0.000234740 -0.000677495 0.000176623 13 1 0.000415910 0.000105186 0.000780296 14 1 0.000567376 -0.000142109 -0.000368976 15 6 -0.000155429 0.000083031 0.000695044 16 1 0.000098192 0.000460615 0.000506285 17 1 -0.000312391 -0.000436963 0.000445184 18 1 -0.000612961 0.000169430 -0.000191774 19 8 0.000770561 0.001397601 -0.000808246 20 8 0.000041147 -0.001301579 0.000731057 21 8 -0.000633544 0.001137014 -0.000381783 22 8 -0.003122158 -0.000283347 0.000112948 23 1 0.002011247 -0.000777221 -0.000336651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003122158 RMS 0.000681186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640984 RMS 0.000647943 Search for a local minimum. Step number 3 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-04 DEPred=-3.74D-04 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4016D-01 Trust test= 5.93D-01 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00290 0.00326 0.00378 0.00387 Eigenvalues --- 0.00411 0.00468 0.01150 0.03097 0.03801 Eigenvalues --- 0.03945 0.04675 0.04759 0.05565 0.05585 Eigenvalues --- 0.05597 0.05707 0.05761 0.05790 0.06174 Eigenvalues --- 0.06989 0.07549 0.09063 0.12728 0.14755 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16076 0.16152 Eigenvalues --- 0.16963 0.17884 0.20478 0.21928 0.24722 Eigenvalues --- 0.26221 0.28802 0.28970 0.29528 0.29679 Eigenvalues --- 0.30799 0.32854 0.33965 0.34116 0.34154 Eigenvalues --- 0.34160 0.34173 0.34179 0.34199 0.34212 Eigenvalues --- 0.34244 0.34356 0.34528 0.36430 0.36863 Eigenvalues --- 0.42251 0.53947 0.59370 RFO step: Lambda=-1.63138282D-04 EMin= 2.63970581D-03 Quartic linear search produced a step of -0.28165. Iteration 1 RMS(Cart)= 0.02429969 RMS(Int)= 0.00043233 Iteration 2 RMS(Cart)= 0.00054204 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 0.00121 0.00073 0.00129 0.00201 2.05279 R2 2.05635 0.00058 0.00059 0.00029 0.00088 2.05723 R3 2.05700 0.00063 0.00054 0.00048 0.00102 2.05802 R4 2.86360 0.00110 -0.00037 0.00367 0.00330 2.86689 R5 2.88210 0.00008 -0.00105 0.00259 0.00154 2.88364 R6 2.86660 0.00175 0.00002 0.00451 0.00453 2.87113 R7 2.80741 -0.00032 0.00187 -0.00358 -0.00171 2.80570 R8 2.05779 0.00093 0.00072 0.00074 0.00146 2.05925 R9 2.05859 0.00088 0.00073 0.00062 0.00136 2.05995 R10 2.87971 0.00064 -0.00062 0.00311 0.00250 2.88221 R11 2.06279 0.00059 0.00045 0.00055 0.00100 2.06379 R12 2.86678 0.00148 -0.00020 0.00425 0.00405 2.87083 R13 2.70018 -0.00060 0.00029 -0.00117 -0.00088 2.69930 R14 2.05650 0.00072 0.00071 0.00038 0.00109 2.05759 R15 2.05740 0.00087 0.00051 0.00103 0.00153 2.05894 R16 2.05721 0.00069 0.00045 0.00079 0.00124 2.05845 R17 2.05733 0.00068 0.00064 0.00039 0.00103 2.05836 R18 2.05482 0.00065 0.00054 0.00051 0.00105 2.05586 R19 2.05685 0.00065 0.00050 0.00060 0.00111 2.05796 R20 2.44899 0.00143 0.00328 -0.00382 -0.00054 2.44845 R21 2.69950 -0.00117 0.00477 -0.01012 -0.00536 2.69414 R22 1.81321 0.00215 0.00126 0.00092 0.00218 1.81539 A1 1.88053 -0.00007 0.00018 -0.00110 -0.00092 1.87961 A2 1.90714 -0.00026 0.00038 -0.00207 -0.00169 1.90545 A3 1.94576 0.00005 -0.00027 0.00055 0.00028 1.94604 A4 1.89915 -0.00008 0.00026 -0.00036 -0.00009 1.89905 A5 1.90959 -0.00005 -0.00065 0.00114 0.00050 1.91008 A6 1.92072 0.00039 0.00010 0.00175 0.00185 1.92258 A7 2.00464 -0.00077 -0.00014 -0.00469 -0.00482 1.99983 A8 1.94688 0.00043 0.00187 0.00042 0.00229 1.94917 A9 1.79743 0.00014 -0.00127 0.00175 0.00047 1.79790 A10 1.92791 0.00038 0.00094 0.00074 0.00169 1.92959 A11 1.89756 -0.00036 -0.00173 -0.00123 -0.00296 1.89460 A12 1.88064 0.00018 0.00002 0.00355 0.00356 1.88420 A13 1.87158 0.00077 0.00132 0.00227 0.00359 1.87517 A14 1.89058 0.00043 -0.00046 -0.00110 -0.00157 1.88902 A15 2.04966 -0.00214 -0.00280 -0.00194 -0.00474 2.04493 A16 1.86524 -0.00035 0.00107 -0.00139 -0.00032 1.86492 A17 1.88185 0.00078 0.00115 0.00293 0.00409 1.88594 A18 1.89690 0.00063 0.00006 -0.00072 -0.00067 1.89623 A19 1.91347 0.00043 0.00219 -0.00013 0.00207 1.91554 A20 1.95132 0.00038 0.00033 0.00122 0.00157 1.95289 A21 1.97519 -0.00147 -0.00297 -0.00229 -0.00526 1.96993 A22 1.90604 -0.00017 0.00226 -0.00096 0.00130 1.90734 A23 1.76057 -0.00013 -0.00159 -0.00072 -0.00232 1.75825 A24 1.94707 0.00093 -0.00013 0.00263 0.00250 1.94957 A25 1.91884 0.00016 -0.00023 0.00123 0.00100 1.91984 A26 1.93522 0.00024 0.00025 0.00073 0.00098 1.93620 A27 1.92624 0.00001 -0.00084 0.00151 0.00068 1.92691 A28 1.88822 -0.00019 0.00070 -0.00201 -0.00131 1.88691 A29 1.89113 -0.00009 0.00030 -0.00109 -0.00079 1.89034 A30 1.90322 -0.00015 -0.00016 -0.00049 -0.00065 1.90257 A31 1.90843 0.00015 0.00018 0.00046 0.00064 1.90908 A32 1.93177 0.00032 -0.00005 0.00161 0.00156 1.93333 A33 1.92942 0.00002 -0.00054 0.00100 0.00046 1.92988 A34 1.89813 -0.00019 0.00025 -0.00107 -0.00083 1.89731 A35 1.89333 -0.00010 0.00020 -0.00101 -0.00081 1.89253 A36 1.90206 -0.00020 -0.00003 -0.00107 -0.00110 1.90096 A37 1.98221 -0.00071 -0.00483 0.00718 0.00234 1.98455 A38 1.90983 -0.00264 -0.00703 0.00576 -0.00127 1.90856 A39 1.76742 -0.00035 -0.00742 0.01219 0.00477 1.77219 D1 1.07139 -0.00037 -0.00638 0.00286 -0.00352 1.06787 D2 -3.00105 -0.00012 -0.00355 0.00032 -0.00323 -3.00428 D3 -0.98855 0.00036 -0.00340 0.00560 0.00220 -0.98635 D4 -1.00691 -0.00029 -0.00602 0.00314 -0.00287 -1.00978 D5 1.20384 -0.00004 -0.00319 0.00061 -0.00258 1.20126 D6 -3.06684 0.00044 -0.00304 0.00588 0.00284 -3.06400 D7 -3.09275 -0.00040 -0.00600 0.00180 -0.00420 -3.09695 D8 -0.88200 -0.00015 -0.00317 -0.00074 -0.00391 -0.88591 D9 1.13050 0.00033 -0.00303 0.00454 0.00151 1.13201 D10 -3.11344 0.00035 0.00108 0.01849 0.01957 -3.09388 D11 1.16242 0.00015 -0.00062 0.01950 0.01888 1.18130 D12 -0.99333 0.00053 0.00174 0.02284 0.02458 -0.96876 D13 0.94931 0.00006 -0.00220 0.02112 0.01892 0.96823 D14 -1.05801 -0.00013 -0.00390 0.02213 0.01824 -1.03978 D15 3.06942 0.00024 -0.00154 0.02547 0.02393 3.09335 D16 -1.11087 -0.00016 -0.00172 0.01711 0.01539 -1.09547 D17 -3.11819 -0.00036 -0.00342 0.01812 0.01471 -3.10348 D18 1.00925 0.00002 -0.00106 0.02146 0.02040 1.02965 D19 -1.13553 0.00034 -0.00212 0.00937 0.00725 -1.12828 D20 3.05698 0.00028 -0.00251 0.00941 0.00690 3.06387 D21 0.94777 0.00031 -0.00209 0.00903 0.00694 0.95471 D22 1.11645 -0.00004 -0.00003 0.00402 0.00399 1.12045 D23 -0.97422 -0.00010 -0.00042 0.00406 0.00364 -0.97058 D24 -3.08343 -0.00007 0.00001 0.00368 0.00369 -3.07974 D25 -3.09622 -0.00015 -0.00157 0.00509 0.00352 -3.09270 D26 1.09630 -0.00020 -0.00197 0.00513 0.00316 1.09946 D27 -1.01291 -0.00017 -0.00154 0.00475 0.00321 -1.00971 D28 -3.12308 -0.00078 -0.00988 -0.04231 -0.05219 3.10792 D29 1.02640 0.00021 -0.00821 -0.03722 -0.04542 0.98098 D30 -1.06345 -0.00015 -0.00837 -0.03944 -0.04781 -1.11126 D31 -0.67517 0.00002 -0.00841 -0.01380 -0.02221 -0.69738 D32 -2.79156 -0.00032 -0.01301 -0.01330 -0.02631 -2.81788 D33 1.27521 -0.00070 -0.01069 -0.01602 -0.02670 1.24851 D34 1.43961 0.00018 -0.00768 -0.00979 -0.01747 1.42214 D35 -0.67678 -0.00016 -0.01228 -0.00929 -0.02158 -0.69836 D36 -2.89319 -0.00054 -0.00996 -0.01201 -0.02197 -2.91516 D37 -2.82772 0.00050 -0.00577 -0.01026 -0.01603 -2.84374 D38 1.33907 0.00016 -0.01037 -0.00976 -0.02013 1.31894 D39 -0.87734 -0.00022 -0.00805 -0.01248 -0.02052 -0.89786 D40 1.11703 0.00056 0.00115 0.00500 0.00615 1.12317 D41 -0.97018 0.00053 0.00026 0.00625 0.00651 -0.96368 D42 -3.08100 0.00055 0.00085 0.00537 0.00622 -3.07478 D43 -1.00366 -0.00013 -0.00341 0.00502 0.00162 -1.00205 D44 -3.09087 -0.00015 -0.00430 0.00627 0.00198 -3.08889 D45 1.08149 -0.00014 -0.00371 0.00540 0.00169 1.08319 D46 -2.93462 -0.00036 -0.00268 0.00504 0.00236 -2.93226 D47 1.26135 -0.00039 -0.00357 0.00629 0.00272 1.26407 D48 -0.84947 -0.00037 -0.00298 0.00542 0.00244 -0.84703 D49 1.07068 -0.00009 -0.00510 -0.00269 -0.00780 1.06288 D50 3.11315 -0.00030 -0.00472 -0.00426 -0.00898 3.10417 D51 -1.14797 -0.00018 -0.00303 -0.00468 -0.00771 -1.15568 D52 1.93667 -0.00058 0.00334 -0.08487 -0.08153 1.85514 Item Value Threshold Converged? Maximum Force 0.002641 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.090919 0.001800 NO RMS Displacement 0.024514 0.001200 NO Predicted change in Energy=-1.200612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.278942 1.463507 -1.539422 2 6 0 -0.917495 1.672082 -0.685742 3 1 0 -0.407847 2.404897 -0.062543 4 1 0 -1.855037 2.100942 -1.036653 5 6 0 -1.187246 0.419201 0.126109 6 6 0 0.057968 -0.232160 0.720851 7 1 0 -0.261118 -1.139439 1.233194 8 1 0 0.461479 0.435451 1.482257 9 6 0 1.178253 -0.603841 -0.245095 10 1 0 0.752645 -1.010145 -1.165139 11 6 0 2.132218 -1.620673 0.358154 12 1 0 1.609659 -2.557983 0.542360 13 1 0 2.532593 -1.264016 1.306627 14 1 0 2.958269 -1.817769 -0.323999 15 6 0 -2.228847 0.662955 1.205010 16 1 0 -1.840619 1.380450 1.926758 17 1 0 -2.468151 -0.261538 1.726173 18 1 0 -3.141060 1.070054 0.771293 19 8 0 -1.773137 -0.507929 -0.874658 20 8 0 -2.050436 -1.680669 -0.398700 21 8 0 1.873365 0.535598 -0.753864 22 8 0 2.471167 1.246185 0.327918 23 1 0 3.398632 1.022393 0.215646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086289 0.000000 3 H 1.756133 1.088640 0.000000 4 H 1.772901 1.089056 1.770773 0.000000 5 C 2.165545 1.517095 2.141504 2.150863 0.000000 6 C 2.845633 2.560502 2.790118 3.491672 1.525958 7 H 3.803031 3.466670 3.776610 4.265309 2.124315 8 H 3.276533 2.851499 2.649689 3.805919 2.134877 9 C 2.841236 3.125085 3.406103 4.140442 2.603842 10 H 2.706143 3.195861 3.771601 4.061450 2.733775 11 C 4.350477 4.607896 4.778507 5.629752 3.903047 12 H 4.906425 5.078207 5.391327 6.016891 4.106040 13 H 4.841911 4.949073 4.897115 6.005431 4.250182 14 H 4.766923 5.227950 5.406477 6.247566 4.732010 15 C 3.460481 2.512554 2.820833 2.689349 1.519335 16 H 3.802649 2.786102 2.656999 3.049774 2.143183 17 H 4.293312 3.458432 3.815001 3.686520 2.159706 18 H 3.699450 2.725734 3.153972 2.446479 2.158069 19 O 2.561462 2.349523 3.317846 2.615179 1.484713 20 O 3.784875 3.550617 4.416214 3.840019 2.330230 21 O 2.471950 3.014156 3.029212 4.053548 3.186729 22 O 3.331259 3.562573 3.127905 4.616135 3.756144 23 H 4.098706 4.456854 4.059308 5.507500 4.626244 6 7 8 9 10 6 C 0.000000 7 H 1.089709 0.000000 8 H 1.090076 1.750559 0.000000 9 C 1.525200 2.131664 2.139542 0.000000 10 H 2.155179 2.606997 3.030385 1.092111 0.000000 11 C 2.522306 2.593326 2.877955 1.519180 2.143919 12 H 2.801616 2.447309 3.341013 2.150550 2.458826 13 H 2.744382 2.797451 2.684874 2.162848 3.056517 14 H 3.466642 3.639977 3.817528 2.155992 2.494905 15 C 2.503031 2.668591 2.714126 3.913554 4.160068 16 H 2.767554 3.053801 2.527896 4.215204 4.690394 17 H 2.718973 2.425847 3.021262 4.159246 4.392450 18 H 3.454285 3.659136 3.726456 4.742513 4.820574 19 O 2.444308 2.669841 3.382089 3.019313 2.591558 20 O 2.792300 2.481465 3.784928 3.406990 2.982329 21 O 2.461687 3.363059 2.646449 1.428408 1.953070 22 O 2.857172 3.738463 2.455327 2.328641 3.205240 23 H 3.604049 4.370662 3.252025 2.790520 3.610959 11 12 13 14 15 11 C 0.000000 12 H 1.088830 0.000000 13 H 1.089543 1.763594 0.000000 14 H 1.089284 1.765571 1.773917 0.000000 15 C 4.995099 5.054470 5.137593 5.949624 0.000000 16 H 5.220220 5.415924 5.148082 6.190625 1.089239 17 H 4.988198 4.827380 5.117463 6.005921 1.087917 18 H 5.934488 5.982005 6.158312 6.836738 1.089023 19 O 4.243798 4.201662 4.885590 4.940152 2.429745 20 O 4.251002 3.879634 4.907738 5.011137 2.845398 21 O 2.439897 3.364518 2.814040 2.626811 4.547698 22 O 2.886984 3.906389 2.694950 3.170186 4.816595 23 H 2.934264 4.015751 2.677299 2.924321 5.725081 16 17 18 19 20 16 H 0.000000 17 H 1.769225 0.000000 18 H 1.767085 1.771366 0.000000 19 O 3.379122 2.703345 2.659022 0.000000 20 O 3.849965 2.589113 3.181952 1.295666 0.000000 21 O 4.657595 5.063079 5.268415 3.794801 4.520419 22 O 4.600632 5.350253 5.632468 4.747338 5.435010 23 H 5.523211 6.192681 6.563427 5.502530 6.113616 21 22 23 21 O 0.000000 22 O 1.425677 0.000000 23 H 1.871726 0.960666 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.262392 -1.455572 -1.549690 2 6 0 0.900856 -1.672366 -0.697994 3 1 0 0.386542 -2.403379 -0.076513 4 1 0 1.834287 -2.107397 -1.052251 5 6 0 1.182115 -0.424667 0.117921 6 6 0 -0.056747 0.234413 0.717407 7 1 0 0.270526 1.137231 1.232459 8 1 0 -0.464149 -0.432752 1.477130 9 6 0 -1.175834 0.618561 -0.245044 10 1 0 -0.748718 1.024836 -1.164402 11 6 0 -2.120525 1.640744 0.363732 12 1 0 -1.590158 2.573175 0.550372 13 1 0 -2.521959 1.283810 1.311652 14 1 0 -2.946250 1.846925 -0.316125 15 6 0 2.223753 -0.680680 1.193944 16 1 0 1.831161 -1.397704 1.913798 17 1 0 2.471401 0.239954 1.718030 18 1 0 3.131875 -1.093444 0.757009 19 8 0 1.773513 0.501432 -0.880558 20 8 0 2.061052 1.670167 -0.400840 21 8 0 -1.880968 -0.513423 -0.756657 22 8 0 -2.482398 -1.223190 0.323652 23 1 0 -3.408255 -0.991598 0.213961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399933 0.9029406 0.7544635 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 608.3719641293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 608.3559084042 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.67D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002987 -0.000509 -0.002325 Ang= -0.44 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) = -537.186307470 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044296 -0.000037651 -0.000163565 2 6 -0.000302438 -0.000086113 -0.000057164 3 1 0.000126581 0.000108407 0.000170288 4 1 -0.000335877 0.000135969 -0.000115736 5 6 0.000559321 -0.000242847 -0.000022992 6 6 0.000319585 0.000087746 0.000429426 7 1 -0.000059654 -0.000188137 0.000083832 8 1 0.000163180 0.000247970 0.000184164 9 6 -0.000602410 -0.000349498 -0.000143009 10 1 -0.000009531 -0.000074983 -0.000254493 11 6 -0.000111385 0.000365893 -0.000055775 12 1 -0.000163465 -0.000224090 0.000094835 13 1 0.000152072 0.000018252 0.000440678 14 1 0.000205708 -0.000027655 -0.000247196 15 6 0.000068526 -0.000193430 -0.000265028 16 1 0.000098937 0.000186131 0.000174603 17 1 -0.000090529 -0.000421783 0.000187678 18 1 -0.000230407 0.000047531 -0.000180328 19 8 0.000183673 0.001711389 -0.001269141 20 8 -0.000499339 -0.001205152 0.001080040 21 8 0.000507992 0.000159466 -0.000286340 22 8 -0.001213948 0.000276401 0.000472180 23 1 0.001189112 -0.000293816 -0.000256955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711389 RMS 0.000449546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592897 RMS 0.000280778 Search for a local minimum. Step number 4 out of a maximum of 123 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= -7.85D-05 DEPred=-1.20D-04 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.4906D-01 Trust test= 6.54D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00263 0.00294 0.00356 0.00382 0.00391 Eigenvalues --- 0.00409 0.00583 0.01157 0.03183 0.03815 Eigenvalues --- 0.03984 0.04669 0.04756 0.05555 0.05570 Eigenvalues --- 0.05589 0.05699 0.05753 0.05776 0.06255 Eigenvalues --- 0.07391 0.07829 0.09024 0.12697 0.14662 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16018 0.16075 0.16184 Eigenvalues --- 0.17051 0.18169 0.20503 0.22667 0.25492 Eigenvalues --- 0.25796 0.28353 0.28886 0.29527 0.29671 Eigenvalues --- 0.30726 0.32941 0.33959 0.34110 0.34156 Eigenvalues --- 0.34160 0.34172 0.34193 0.34200 0.34221 Eigenvalues --- 0.34249 0.34365 0.34517 0.35052 0.36276 Eigenvalues --- 0.41953 0.53093 0.60388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.79273818D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74483 0.25517 Iteration 1 RMS(Cart)= 0.01091481 RMS(Int)= 0.00015849 Iteration 2 RMS(Cart)= 0.00016851 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05279 0.00016 -0.00051 0.00127 0.00076 2.05355 R2 2.05723 0.00023 -0.00022 0.00089 0.00067 2.05790 R3 2.05802 0.00038 -0.00026 0.00121 0.00095 2.05897 R4 2.86689 0.00011 -0.00084 0.00156 0.00071 2.86761 R5 2.88364 0.00049 -0.00039 0.00151 0.00112 2.88476 R6 2.87113 -0.00001 -0.00116 0.00190 0.00075 2.87187 R7 2.80570 -0.00006 0.00044 -0.00053 -0.00009 2.80561 R8 2.05925 0.00021 -0.00037 0.00114 0.00076 2.06002 R9 2.05995 0.00034 -0.00035 0.00132 0.00098 2.06092 R10 2.88221 0.00016 -0.00064 0.00128 0.00065 2.88286 R11 2.06379 0.00025 -0.00025 0.00095 0.00070 2.06449 R12 2.87083 0.00005 -0.00103 0.00180 0.00077 2.87160 R13 2.69930 0.00037 0.00022 0.00026 0.00048 2.69978 R14 2.05759 0.00029 -0.00028 0.00111 0.00083 2.05842 R15 2.05894 0.00044 -0.00039 0.00154 0.00115 2.06009 R16 2.05845 0.00032 -0.00032 0.00118 0.00086 2.05931 R17 2.05836 0.00027 -0.00026 0.00105 0.00078 2.05915 R18 2.05586 0.00047 -0.00027 0.00138 0.00111 2.05698 R19 2.05796 0.00028 -0.00028 0.00107 0.00079 2.05874 R20 2.44845 0.00159 0.00014 0.00194 0.00208 2.45053 R21 2.69414 0.00015 0.00137 -0.00121 0.00016 2.69430 R22 1.81539 0.00125 -0.00056 0.00261 0.00206 1.81745 A1 1.87961 0.00004 0.00023 -0.00015 0.00008 1.87969 A2 1.90545 -0.00001 0.00043 -0.00074 -0.00031 1.90514 A3 1.94604 0.00003 -0.00007 0.00018 0.00011 1.94615 A4 1.89905 0.00005 0.00002 0.00018 0.00020 1.89925 A5 1.91008 -0.00008 -0.00013 -0.00019 -0.00032 1.90976 A6 1.92258 -0.00002 -0.00047 0.00071 0.00024 1.92281 A7 1.99983 0.00031 0.00123 0.00042 0.00165 2.00148 A8 1.94917 0.00006 -0.00058 0.00124 0.00065 1.94983 A9 1.79790 -0.00016 -0.00012 -0.00064 -0.00075 1.79715 A10 1.92959 -0.00025 -0.00043 0.00005 -0.00038 1.92922 A11 1.89460 0.00026 0.00076 -0.00001 0.00075 1.89535 A12 1.88420 -0.00023 -0.00091 -0.00128 -0.00219 1.88201 A13 1.87517 -0.00015 -0.00092 0.00045 -0.00046 1.87470 A14 1.88902 0.00001 0.00040 0.00025 0.00065 1.88967 A15 2.04493 0.00025 0.00121 -0.00180 -0.00059 2.04434 A16 1.86492 0.00006 0.00008 0.00020 0.00028 1.86520 A17 1.88594 -0.00012 -0.00104 0.00074 -0.00031 1.88563 A18 1.89623 -0.00007 0.00017 0.00032 0.00049 1.89673 A19 1.91554 0.00010 -0.00053 0.00258 0.00205 1.91759 A20 1.95289 -0.00024 -0.00040 -0.00056 -0.00096 1.95193 A21 1.96993 0.00027 0.00134 -0.00238 -0.00104 1.96889 A22 1.90734 0.00009 -0.00033 0.00137 0.00104 1.90839 A23 1.75825 0.00001 0.00059 -0.00030 0.00030 1.75855 A24 1.94957 -0.00019 -0.00064 -0.00044 -0.00108 1.94849 A25 1.91984 -0.00005 -0.00026 0.00006 -0.00019 1.91964 A26 1.93620 0.00018 -0.00025 0.00121 0.00096 1.93716 A27 1.92691 -0.00010 -0.00017 -0.00019 -0.00036 1.92655 A28 1.88691 -0.00009 0.00033 -0.00091 -0.00057 1.88634 A29 1.89034 0.00006 0.00020 -0.00020 0.00000 1.89034 A30 1.90257 0.00001 0.00017 -0.00003 0.00014 1.90271 A31 1.90908 0.00003 -0.00016 0.00054 0.00037 1.90945 A32 1.93333 -0.00005 -0.00040 0.00039 0.00000 1.93333 A33 1.92988 -0.00009 -0.00012 -0.00030 -0.00042 1.92946 A34 1.89731 0.00003 0.00021 -0.00009 0.00012 1.89743 A35 1.89253 0.00005 0.00021 0.00000 0.00021 1.89273 A36 1.90096 0.00004 0.00028 -0.00055 -0.00027 1.90069 A37 1.98455 -0.00112 -0.00060 -0.00262 -0.00322 1.98134 A38 1.90856 -0.00037 0.00033 -0.00270 -0.00237 1.90618 A39 1.77219 -0.00017 -0.00122 0.00007 -0.00114 1.77104 D1 1.06787 0.00016 0.00090 0.00129 0.00219 1.07006 D2 -3.00428 0.00012 0.00082 0.00279 0.00362 -3.00066 D3 -0.98635 -0.00021 -0.00056 0.00150 0.00094 -0.98541 D4 -1.00978 0.00015 0.00073 0.00150 0.00223 -1.00755 D5 1.20126 0.00011 0.00066 0.00299 0.00365 1.20491 D6 -3.06400 -0.00022 -0.00072 0.00170 0.00098 -3.06302 D7 -3.09695 0.00015 0.00107 0.00097 0.00204 -3.09491 D8 -0.88591 0.00011 0.00100 0.00246 0.00346 -0.88245 D9 1.13201 -0.00022 -0.00039 0.00117 0.00079 1.13280 D10 -3.09388 -0.00002 -0.00499 0.00133 -0.00366 -3.09754 D11 1.18130 -0.00002 -0.00482 0.00074 -0.00407 1.17723 D12 -0.96876 -0.00012 -0.00627 0.00143 -0.00484 -0.97360 D13 0.96823 -0.00013 -0.00483 -0.00076 -0.00559 0.96264 D14 -1.03978 -0.00013 -0.00465 -0.00134 -0.00600 -1.04577 D15 3.09335 -0.00023 -0.00611 -0.00066 -0.00676 3.08658 D16 -1.09547 0.00013 -0.00393 0.00077 -0.00315 -1.09863 D17 -3.10348 0.00013 -0.00375 0.00019 -0.00356 -3.10704 D18 1.02965 0.00004 -0.00521 0.00087 -0.00433 1.02532 D19 -1.12828 -0.00017 -0.00185 0.00293 0.00108 -1.12721 D20 3.06387 -0.00020 -0.00176 0.00245 0.00069 3.06456 D21 0.95471 -0.00015 -0.00177 0.00308 0.00131 0.95602 D22 1.12045 0.00008 -0.00102 0.00453 0.00351 1.12395 D23 -0.97058 0.00006 -0.00093 0.00405 0.00312 -0.96746 D24 -3.07974 0.00011 -0.00094 0.00468 0.00374 -3.07600 D25 -3.09270 0.00012 -0.00090 0.00377 0.00287 -3.08983 D26 1.09946 0.00009 -0.00081 0.00329 0.00248 1.10194 D27 -1.00971 0.00014 -0.00082 0.00392 0.00310 -1.00660 D28 3.10792 0.00043 0.01332 0.03096 0.04427 -3.13099 D29 0.98098 0.00003 0.01159 0.03082 0.04241 1.02339 D30 -1.11126 0.00031 0.01220 0.03149 0.04369 -1.06757 D31 -0.69738 0.00009 0.00567 0.00563 0.01130 -0.68608 D32 -2.81788 0.00006 0.00671 0.00248 0.00919 -2.80869 D33 1.24851 0.00031 0.00681 0.00549 0.01230 1.26081 D34 1.42214 -0.00002 0.00446 0.00557 0.01003 1.43217 D35 -0.69836 -0.00005 0.00551 0.00242 0.00792 -0.69043 D36 -2.91516 0.00020 0.00561 0.00543 0.01103 -2.90413 D37 -2.84374 -0.00005 0.00409 0.00636 0.01045 -2.83329 D38 1.31894 -0.00008 0.00514 0.00321 0.00834 1.32728 D39 -0.89786 0.00017 0.00524 0.00622 0.01145 -0.88641 D40 1.12317 0.00001 -0.00157 0.00467 0.00311 1.12628 D41 -0.96368 0.00004 -0.00166 0.00499 0.00333 -0.96035 D42 -3.07478 -0.00001 -0.00159 0.00435 0.00276 -3.07202 D43 -1.00205 -0.00002 -0.00041 0.00084 0.00042 -1.00162 D44 -3.08889 0.00001 -0.00050 0.00115 0.00065 -3.08825 D45 1.08319 -0.00005 -0.00043 0.00051 0.00008 1.08327 D46 -2.93226 0.00002 -0.00060 0.00065 0.00005 -2.93221 D47 1.26407 0.00005 -0.00069 0.00097 0.00028 1.26435 D48 -0.84703 -0.00001 -0.00062 0.00033 -0.00029 -0.84732 D49 1.06288 -0.00014 0.00199 -0.00391 -0.00192 1.06096 D50 3.10417 0.00010 0.00229 -0.00209 0.00020 3.10437 D51 -1.15568 0.00014 0.00197 -0.00084 0.00112 -1.15456 D52 1.85514 0.00011 0.02080 -0.02425 -0.00345 1.85169 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.066915 0.001800 NO RMS Displacement 0.010909 0.001200 NO Predicted change in Energy=-3.216611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.285523 1.465844 -1.545415 2 6 0 -0.922913 1.672591 -0.689911 3 1 0 -0.414677 2.408478 -0.068562 4 1 0 -1.863621 2.097092 -1.039212 5 6 0 -1.184884 0.419226 0.124443 6 6 0 0.063603 -0.226139 0.720375 7 1 0 -0.252672 -1.132278 1.237318 8 1 0 0.467318 0.446071 1.478358 9 6 0 1.182569 -0.600123 -0.246749 10 1 0 0.757159 -1.002000 -1.169264 11 6 0 2.132812 -1.621350 0.355973 12 1 0 1.607120 -2.558211 0.536105 13 1 0 2.532328 -1.269281 1.307218 14 1 0 2.960060 -1.818533 -0.325430 15 6 0 -2.228507 0.657433 1.203186 16 1 0 -1.845904 1.379667 1.923837 17 1 0 -2.461141 -0.268307 1.726383 18 1 0 -3.144062 1.056558 0.768057 19 8 0 -1.767958 -0.511432 -0.874618 20 8 0 -2.085845 -1.667708 -0.381089 21 8 0 1.883179 0.538659 -0.750134 22 8 0 2.480287 1.240849 0.337609 23 1 0 3.407587 1.010450 0.228059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086691 0.000000 3 H 1.756796 1.088995 0.000000 4 H 1.773445 1.089561 1.771598 0.000000 5 C 2.166261 1.517473 2.141867 2.151746 0.000000 6 C 2.849298 2.562674 2.791484 3.493958 1.526549 7 H 3.807219 3.468533 3.777370 4.266916 2.124776 8 H 3.278706 2.852803 2.649891 3.807533 2.136254 9 C 2.847814 3.129644 3.410957 4.145146 2.604168 10 H 2.705352 3.194661 3.770425 4.060760 2.732232 11 C 4.358255 4.613174 4.786381 5.634255 3.901879 12 H 4.909974 5.079750 5.396414 6.016603 4.102424 13 H 4.853731 4.958006 4.909534 6.013532 4.250609 14 H 4.775909 5.234336 5.415022 6.253759 4.731862 15 C 3.461723 2.513750 2.823736 2.689630 1.519730 16 H 3.804987 2.787364 2.660173 3.048716 2.144112 17 H 4.294794 3.460015 3.817725 3.687907 2.160496 18 H 3.700123 2.727392 3.158665 2.447134 2.158427 19 O 2.560704 2.349079 3.317676 2.615462 1.484663 20 O 3.796836 3.550406 4.416534 3.828346 2.328645 21 O 2.489059 3.027141 3.039886 4.068266 3.192517 22 O 3.353521 3.581057 3.147880 4.636628 3.762178 23 H 4.122094 4.475973 4.080707 5.529232 4.631531 6 7 8 9 10 6 C 0.000000 7 H 1.090113 0.000000 8 H 1.090593 1.751478 0.000000 9 C 1.525542 2.132033 2.140585 0.000000 10 H 2.157247 2.613114 3.031637 1.092480 0.000000 11 C 2.522108 2.589690 2.882334 1.519586 2.145311 12 H 2.802670 2.446183 3.348537 2.151096 2.460184 13 H 2.743562 2.789244 2.689979 2.164356 3.058696 14 H 3.466828 3.637964 3.820452 2.156430 2.496308 15 C 2.503513 2.666112 2.718064 3.913975 4.158899 16 H 2.770045 3.052796 2.533979 4.219320 4.692073 17 H 2.718117 2.421356 3.024521 4.156919 4.390960 18 H 3.454952 3.656684 3.730856 4.742800 4.817717 19 O 2.445406 2.672417 3.383751 3.017896 2.589148 20 O 2.812734 2.503288 3.800560 3.440977 3.024411 21 O 2.461336 3.362121 2.641858 1.428662 1.953771 22 O 2.852880 3.729648 2.446431 2.326955 3.204716 23 H 3.599133 4.359746 3.244527 2.787489 3.609326 11 12 13 14 15 11 C 0.000000 12 H 1.089269 0.000000 13 H 1.090153 1.764076 0.000000 14 H 1.089740 1.766300 1.774872 0.000000 15 C 4.993168 5.049495 5.136984 5.948808 0.000000 16 H 5.224412 5.418123 5.154228 6.195562 1.089653 17 H 4.981280 4.817798 5.110028 6.000214 1.088507 18 H 5.931812 5.974452 6.158053 6.835362 1.089439 19 O 4.238193 4.191729 4.881312 4.936018 2.428091 20 O 4.282812 3.907970 4.933219 5.048466 2.817191 21 O 2.439555 3.364703 2.814736 2.626100 4.553629 22 O 2.883273 3.903162 2.691394 3.166958 4.823105 23 H 2.927078 4.008979 2.669800 2.917152 5.730712 16 17 18 19 20 16 H 0.000000 17 H 1.770119 0.000000 18 H 1.767891 1.772014 0.000000 19 O 3.378415 2.702743 2.655304 0.000000 20 O 3.828414 2.557461 3.140380 1.296764 0.000000 21 O 4.665135 5.065319 5.276957 3.801183 4.556030 22 O 4.609915 5.350136 5.643806 4.752638 5.461300 23 H 5.532735 6.190490 6.574027 5.506205 6.141775 21 22 23 21 O 0.000000 22 O 1.425761 0.000000 23 H 1.871702 0.961754 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.266549 -1.463817 -1.551623 2 6 0 0.902899 -1.676621 -0.696830 3 1 0 0.388120 -2.407202 -0.074606 4 1 0 1.838901 -2.110589 -1.047137 5 6 0 1.178344 -0.425658 0.116772 6 6 0 -0.062918 0.232311 0.714012 7 1 0 0.263004 1.135425 1.230255 8 1 0 -0.472379 -0.435593 1.472720 9 6 0 -1.179291 0.617103 -0.251869 10 1 0 -0.751032 1.014417 -1.175042 11 6 0 -2.118571 1.647947 0.351667 12 1 0 -1.583351 2.579583 0.530832 13 1 0 -2.520406 1.300191 1.303521 14 1 0 -2.944651 1.853136 -0.328790 15 6 0 2.220867 -0.673894 1.194318 16 1 0 1.831973 -1.392041 1.915685 17 1 0 2.463355 0.249655 1.716910 18 1 0 3.131864 -1.082265 0.758204 19 8 0 1.769432 0.498813 -0.883323 20 8 0 2.099430 1.652028 -0.390580 21 8 0 -1.891830 -0.514808 -0.754004 22 8 0 -2.494566 -1.210654 0.334711 23 1 0 -3.419659 -0.971064 0.226219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9492132 0.8971652 0.7514639 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9552919667 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.9392571335 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001789 0.000469 0.001748 Ang= 0.29 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) = -537.186330137 A.U. after 16 cycles NFock= 16 Conv=0.22D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000061911 -0.000007928 -0.000026606 2 6 -0.000000388 -0.000058129 0.000157438 3 1 0.000037864 -0.000014162 -0.000002796 4 1 -0.000019734 -0.000049947 0.000013139 5 6 -0.000392609 0.000018418 0.000062558 6 6 -0.000022796 -0.000093203 -0.000000627 7 1 -0.000157469 -0.000062359 0.000009785 8 1 0.000020642 -0.000054216 -0.000080464 9 6 -0.000347012 -0.000239490 0.000023148 10 1 -0.000016610 -0.000056350 0.000069211 11 6 -0.000035997 0.000109396 -0.000094969 12 1 -0.000006875 -0.000006652 0.000026375 13 1 -0.000042081 -0.000031770 0.000048038 14 1 0.000007324 -0.000007188 -0.000039491 15 6 0.000176415 0.000085452 0.000142877 16 1 0.000024825 0.000045187 -0.000028403 17 1 0.000031729 0.000077209 -0.000067130 18 1 0.000007520 -0.000016155 -0.000064009 19 8 0.000295084 0.000674245 -0.000506948 20 8 0.000043795 -0.000692043 0.000361740 21 8 0.000183447 0.000163321 -0.000013047 22 8 0.000081978 0.000136494 0.000028202 23 1 0.000192859 0.000079870 -0.000018020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000692043 RMS 0.000173588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742985 RMS 0.000141842 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.27D-05 DEPred=-3.22D-05 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 8.4853D-01 2.5204D-01 Trust test= 7.05D-01 RLast= 8.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00265 0.00291 0.00363 0.00387 0.00405 Eigenvalues --- 0.00556 0.00663 0.01174 0.03171 0.03818 Eigenvalues --- 0.03998 0.04680 0.04751 0.05532 0.05563 Eigenvalues --- 0.05588 0.05701 0.05751 0.05777 0.06262 Eigenvalues --- 0.07485 0.08170 0.09032 0.12664 0.14652 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16100 0.16517 Eigenvalues --- 0.17230 0.18134 0.20462 0.22543 0.24553 Eigenvalues --- 0.26158 0.28885 0.29013 0.29527 0.29743 Eigenvalues --- 0.31438 0.32891 0.33727 0.33974 0.34153 Eigenvalues --- 0.34160 0.34165 0.34191 0.34200 0.34222 Eigenvalues --- 0.34234 0.34297 0.34595 0.34860 0.36787 Eigenvalues --- 0.43706 0.51030 0.58904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.97276640D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68996 0.22636 0.08367 Iteration 1 RMS(Cart)= 0.00761560 RMS(Int)= 0.00005238 Iteration 2 RMS(Cart)= 0.00005270 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05355 -0.00001 -0.00040 0.00068 0.00027 2.05382 R2 2.05790 0.00001 -0.00028 0.00053 0.00025 2.05815 R3 2.05897 -0.00001 -0.00038 0.00070 0.00032 2.05929 R4 2.86761 -0.00019 -0.00050 0.00035 -0.00014 2.86747 R5 2.88476 -0.00011 -0.00048 0.00057 0.00010 2.88486 R6 2.87187 -0.00015 -0.00061 0.00060 -0.00001 2.87187 R7 2.80561 -0.00002 0.00017 -0.00038 -0.00021 2.80540 R8 2.06002 0.00010 -0.00036 0.00083 0.00047 2.06049 R9 2.06092 -0.00008 -0.00042 0.00062 0.00021 2.06113 R10 2.88286 -0.00004 -0.00041 0.00052 0.00011 2.88297 R11 2.06449 -0.00003 -0.00030 0.00049 0.00019 2.06468 R12 2.87160 -0.00012 -0.00058 0.00063 0.00006 2.87166 R13 2.69978 0.00053 -0.00008 0.00099 0.00092 2.70070 R14 2.05842 0.00001 -0.00035 0.00067 0.00032 2.05874 R15 2.06009 0.00002 -0.00049 0.00093 0.00045 2.06054 R16 2.05931 0.00003 -0.00037 0.00073 0.00036 2.05967 R17 2.05915 0.00002 -0.00033 0.00064 0.00031 2.05946 R18 2.05698 -0.00010 -0.00043 0.00064 0.00020 2.05718 R19 2.05874 0.00001 -0.00034 0.00064 0.00030 2.05904 R20 2.45053 0.00074 -0.00060 0.00201 0.00141 2.45194 R21 2.69430 0.00023 0.00040 -0.00019 0.00021 2.69451 R22 1.81745 0.00017 -0.00082 0.00175 0.00093 1.81838 A1 1.87969 0.00001 0.00005 0.00012 0.00017 1.87986 A2 1.90514 0.00001 0.00024 -0.00053 -0.00029 1.90485 A3 1.94615 0.00001 -0.00006 0.00009 0.00004 1.94618 A4 1.89925 0.00005 -0.00005 0.00039 0.00033 1.89959 A5 1.90976 0.00001 0.00006 -0.00003 0.00002 1.90978 A6 1.92281 -0.00008 -0.00023 -0.00003 -0.00025 1.92256 A7 2.00148 0.00022 -0.00011 0.00103 0.00092 2.00240 A8 1.94983 -0.00020 -0.00039 0.00024 -0.00015 1.94968 A9 1.79715 0.00000 0.00019 -0.00042 -0.00022 1.79692 A10 1.92922 -0.00002 -0.00002 -0.00018 -0.00020 1.92901 A11 1.89535 -0.00027 0.00002 -0.00141 -0.00140 1.89395 A12 1.88201 0.00028 0.00038 0.00065 0.00103 1.88304 A13 1.87470 -0.00012 -0.00016 -0.00088 -0.00104 1.87367 A14 1.88967 0.00009 -0.00007 0.00090 0.00083 1.89050 A15 2.04434 -0.00004 0.00058 -0.00120 -0.00062 2.04372 A16 1.86520 0.00002 -0.00006 0.00050 0.00044 1.86564 A17 1.88563 0.00010 -0.00025 0.00045 0.00020 1.88584 A18 1.89673 -0.00004 -0.00010 0.00035 0.00026 1.89698 A19 1.91759 -0.00006 -0.00081 0.00108 0.00027 1.91786 A20 1.95193 -0.00002 0.00017 -0.00051 -0.00034 1.95159 A21 1.96889 0.00015 0.00076 -0.00051 0.00026 1.96915 A22 1.90839 0.00000 -0.00043 0.00042 -0.00001 1.90838 A23 1.75855 0.00002 0.00010 0.00023 0.00033 1.75888 A24 1.94849 -0.00009 0.00012 -0.00055 -0.00042 1.94807 A25 1.91964 0.00000 -0.00002 -0.00012 -0.00015 1.91950 A26 1.93716 0.00002 -0.00038 0.00081 0.00043 1.93759 A27 1.92655 -0.00002 0.00006 -0.00018 -0.00012 1.92642 A28 1.88634 -0.00003 0.00029 -0.00079 -0.00050 1.88584 A29 1.89034 0.00001 0.00006 -0.00005 0.00002 1.89036 A30 1.90271 0.00003 0.00001 0.00030 0.00031 1.90302 A31 1.90945 -0.00003 -0.00017 0.00021 0.00004 1.90949 A32 1.93333 0.00000 -0.00013 0.00017 0.00005 1.93337 A33 1.92946 -0.00009 0.00009 -0.00065 -0.00056 1.92890 A34 1.89743 0.00004 0.00003 0.00031 0.00034 1.89777 A35 1.89273 0.00005 0.00000 0.00018 0.00018 1.89291 A36 1.90069 0.00004 0.00018 -0.00020 -0.00002 1.90067 A37 1.98134 -0.00033 0.00080 -0.00282 -0.00202 1.97932 A38 1.90618 0.00064 0.00084 -0.00023 0.00062 1.90680 A39 1.77104 0.00014 -0.00004 0.00019 0.00015 1.77119 D1 1.07006 -0.00002 -0.00039 0.00370 0.00332 1.07338 D2 -3.00066 -0.00005 -0.00085 0.00453 0.00368 -2.99697 D3 -0.98541 0.00019 -0.00048 0.00516 0.00469 -0.98072 D4 -1.00755 -0.00005 -0.00045 0.00352 0.00307 -1.00448 D5 1.20491 -0.00007 -0.00092 0.00435 0.00344 1.20835 D6 -3.06302 0.00017 -0.00054 0.00498 0.00444 -3.05858 D7 -3.09491 -0.00006 -0.00028 0.00308 0.00280 -3.09211 D8 -0.88245 -0.00009 -0.00075 0.00391 0.00317 -0.87928 D9 1.13280 0.00015 -0.00037 0.00454 0.00417 1.13697 D10 -3.09754 -0.00002 -0.00050 -0.00006 -0.00056 -3.09811 D11 1.17723 -0.00003 -0.00032 -0.00065 -0.00096 1.17627 D12 -0.97360 -0.00002 -0.00056 -0.00099 -0.00154 -0.97514 D13 0.96264 0.00009 0.00015 -0.00109 -0.00094 0.96170 D14 -1.04577 0.00009 0.00033 -0.00167 -0.00134 -1.04711 D15 3.08658 0.00010 0.00010 -0.00201 -0.00192 3.08466 D16 -1.09863 -0.00007 -0.00031 -0.00092 -0.00123 -1.09986 D17 -3.10704 -0.00008 -0.00013 -0.00150 -0.00163 -3.10867 D18 1.02532 -0.00007 -0.00036 -0.00184 -0.00221 1.02311 D19 -1.12721 0.00001 -0.00094 0.00373 0.00279 -1.12442 D20 3.06456 -0.00002 -0.00079 0.00311 0.00232 3.06688 D21 0.95602 -0.00001 -0.00099 0.00367 0.00269 0.95871 D22 1.12395 0.00012 -0.00142 0.00516 0.00374 1.12770 D23 -0.96746 0.00009 -0.00127 0.00454 0.00327 -0.96419 D24 -3.07600 0.00010 -0.00147 0.00511 0.00364 -3.07236 D25 -3.08983 -0.00005 -0.00118 0.00374 0.00255 -3.08727 D26 1.10194 -0.00008 -0.00103 0.00312 0.00208 1.10402 D27 -1.00660 -0.00006 -0.00123 0.00369 0.00245 -1.00415 D28 -3.13099 -0.00007 -0.00936 -0.00938 -0.01874 3.13345 D29 1.02339 -0.00020 -0.00935 -0.00967 -0.01902 1.00437 D30 -1.06757 -0.00018 -0.00955 -0.00903 -0.01858 -1.08615 D31 -0.68608 0.00004 -0.00164 0.00859 0.00695 -0.67913 D32 -2.80869 0.00008 -0.00065 0.00765 0.00700 -2.80168 D33 1.26081 0.00010 -0.00158 0.00923 0.00765 1.26846 D34 1.43217 -0.00008 -0.00165 0.00696 0.00531 1.43748 D35 -0.69043 -0.00003 -0.00065 0.00602 0.00537 -0.68506 D36 -2.90413 -0.00001 -0.00158 0.00760 0.00602 -2.89811 D37 -2.83329 -0.00002 -0.00190 0.00797 0.00608 -2.82722 D38 1.32728 0.00002 -0.00090 0.00703 0.00613 1.33342 D39 -0.88641 0.00004 -0.00183 0.00861 0.00678 -0.87963 D40 1.12628 -0.00007 -0.00148 0.00294 0.00146 1.12774 D41 -0.96035 -0.00004 -0.00158 0.00348 0.00190 -0.95844 D42 -3.07202 -0.00007 -0.00138 0.00269 0.00131 -3.07071 D43 -1.00162 0.00002 -0.00027 0.00162 0.00136 -1.00027 D44 -3.08825 0.00005 -0.00037 0.00217 0.00180 -3.08645 D45 1.08327 0.00001 -0.00017 0.00137 0.00121 1.08447 D46 -2.93221 0.00004 -0.00021 0.00140 0.00119 -2.93103 D47 1.26435 0.00007 -0.00031 0.00194 0.00163 1.26598 D48 -0.84732 0.00004 -0.00011 0.00115 0.00104 -0.84629 D49 1.06096 0.00007 0.00125 0.00165 0.00290 1.06386 D50 3.10437 0.00008 0.00069 0.00282 0.00351 3.10788 D51 -1.15456 0.00005 0.00030 0.00321 0.00351 -1.15105 D52 1.85169 0.00017 0.00789 0.01122 0.01911 1.87080 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.049417 0.001800 NO RMS Displacement 0.007609 0.001200 NO Predicted change in Energy=-9.902085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.292110 1.466389 -1.548428 2 6 0 -0.926918 1.673476 -0.690905 3 1 0 -0.417064 2.410063 -0.071485 4 1 0 -1.869093 2.097098 -1.037840 5 6 0 -1.185968 0.420595 0.124986 6 6 0 0.063337 -0.222554 0.721728 7 1 0 -0.253040 -1.128238 1.239933 8 1 0 0.467400 0.450911 1.478569 9 6 0 1.181535 -0.597720 -0.245917 10 1 0 0.755429 -0.995335 -1.170074 11 6 0 2.127383 -1.624306 0.354689 12 1 0 1.598121 -2.560211 0.530295 13 1 0 2.526274 -1.277631 1.308446 14 1 0 2.955254 -1.821656 -0.326217 15 6 0 -2.229998 0.658014 1.203505 16 1 0 -1.849972 1.384266 1.921727 17 1 0 -2.458947 -0.267128 1.729598 18 1 0 -3.147261 1.052081 0.766966 19 8 0 -1.765688 -0.512774 -0.873334 20 8 0 -2.059695 -1.676660 -0.380932 21 8 0 1.887639 0.540115 -0.745125 22 8 0 2.490547 1.234548 0.344543 23 1 0 3.419152 1.014212 0.221808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086836 0.000000 3 H 1.757127 1.089125 0.000000 4 H 1.773519 1.089731 1.772054 0.000000 5 C 2.166329 1.517397 2.141915 2.151623 0.000000 6 C 2.851751 2.563409 2.791173 3.494445 1.526600 7 H 3.809013 3.468695 3.777075 4.266458 2.124229 8 H 3.281885 2.854016 2.650137 3.808076 2.136992 9 C 2.851090 3.130802 3.410675 4.146748 2.603768 10 H 2.701957 3.190994 3.765417 4.058169 2.729662 11 C 4.362132 4.614909 4.788733 5.635583 3.900344 12 H 4.909946 5.078509 5.396919 6.014245 4.098858 13 H 4.861550 4.962960 4.915948 6.017732 4.250329 14 H 4.780211 5.236430 5.417090 6.255986 4.730856 15 C 3.461505 2.513557 2.825245 2.687906 1.519727 16 H 3.804688 2.785949 2.660522 3.044261 2.144258 17 H 4.294848 3.460042 3.818448 3.687303 2.160607 18 H 3.699269 2.727901 3.162450 2.446037 2.158143 19 O 2.558177 2.348724 3.317337 2.617094 1.484552 20 O 3.790271 3.550024 4.415348 3.835244 2.327623 21 O 2.500917 3.034662 3.043378 4.077120 3.196629 22 O 3.373466 3.597760 3.163719 4.654185 3.771935 23 H 4.136625 4.489543 4.092796 5.543004 4.644232 6 7 8 9 10 6 C 0.000000 7 H 1.090364 0.000000 8 H 1.090702 1.752054 0.000000 9 C 1.525599 2.132418 2.140904 0.000000 10 H 2.157567 2.615876 3.031484 1.092579 0.000000 11 C 2.521887 2.587693 2.885338 1.519616 2.145405 12 H 2.803007 2.445594 3.353298 2.151143 2.459720 13 H 2.742897 2.784169 2.693653 2.164866 3.059190 14 H 3.466771 3.636868 3.822464 2.156512 2.496824 15 C 2.503377 2.664655 2.719284 3.913598 4.156947 16 H 2.771754 3.054131 2.537273 4.221017 4.691465 17 H 2.716562 2.418121 3.023591 4.155125 4.389829 18 H 3.454661 3.654313 3.732768 4.741967 4.814044 19 O 2.444133 2.670730 3.383315 3.014464 2.583979 20 O 2.799562 2.488367 3.790845 3.418759 3.001977 21 O 2.461991 3.362494 2.640048 1.429147 1.954504 22 O 2.856005 3.729846 2.448107 2.327952 3.205788 23 H 3.611234 4.371690 3.257238 2.797145 3.615389 11 12 13 14 15 11 C 0.000000 12 H 1.089438 0.000000 13 H 1.090390 1.764086 0.000000 14 H 1.089931 1.766603 1.775418 0.000000 15 C 4.991617 5.046254 5.136133 5.947744 0.000000 16 H 5.227472 5.420731 5.158812 6.198499 1.089819 17 H 4.976619 4.812106 5.104010 5.996375 1.088614 18 H 5.929156 5.968527 6.157090 6.833308 1.089599 19 O 4.230786 4.180596 4.875050 4.929483 2.428907 20 O 4.251530 3.871772 4.903502 5.017343 2.826684 21 O 2.439628 3.364898 2.815885 2.625500 4.556972 22 O 2.881846 3.902707 2.690990 3.163267 4.832572 23 H 2.940765 4.023409 2.688970 2.925352 5.744868 16 17 18 19 20 16 H 0.000000 17 H 1.770556 0.000000 18 H 1.768269 1.772216 0.000000 19 O 3.379087 2.704849 2.654826 0.000000 20 O 3.836077 2.569148 3.153807 1.297509 0.000000 21 O 4.668450 5.066429 5.281926 3.804183 4.541824 22 O 4.620609 5.354521 5.656555 4.759401 5.450334 23 H 5.548904 6.202203 6.589113 5.514852 6.133665 21 22 23 21 O 0.000000 22 O 1.425873 0.000000 23 H 1.872234 0.962247 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.278170 -1.462686 -1.558025 2 6 0 0.912010 -1.676330 -0.701395 3 1 0 0.396369 -2.409178 -0.082330 4 1 0 1.850100 -2.107746 -1.049791 5 6 0 1.182812 -0.426734 0.115715 6 6 0 -0.060228 0.226584 0.714492 7 1 0 0.264566 1.128852 1.233447 8 1 0 -0.469392 -0.444231 1.470946 9 6 0 -1.176084 0.612652 -0.251568 10 1 0 -0.747454 1.007634 -1.175686 11 6 0 -2.112327 1.646737 0.351217 12 1 0 -1.574737 2.577776 0.527393 13 1 0 -2.513267 1.302420 1.304969 14 1 0 -2.939129 1.852120 -0.328611 15 6 0 2.225816 -0.674545 1.192888 16 1 0 1.840188 -1.398309 1.910635 17 1 0 2.463364 0.247934 1.719844 18 1 0 3.139162 -1.076083 0.754948 19 8 0 1.769651 0.502730 -0.882088 20 8 0 2.074305 1.663416 -0.388607 21 8 0 -1.892598 -0.518379 -0.751404 22 8 0 -2.500447 -1.208823 0.338054 23 1 0 -3.427216 -0.980243 0.216526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9457180 0.8986387 0.7518922 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9460138259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.9299871594 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000589 -0.000282 -0.000913 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186336531 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000059027 -0.000010242 0.000042229 2 6 0.000083552 0.000043521 0.000183763 3 1 -0.000041176 -0.000043891 -0.000067571 4 1 0.000099699 -0.000051719 0.000014378 5 6 0.000025957 -0.000038862 -0.000035356 6 6 0.000004114 -0.000004328 0.000108618 7 1 0.000036840 0.000174862 -0.000054489 8 1 -0.000015242 -0.000077958 -0.000137276 9 6 0.000064824 -0.000134261 0.000204638 10 1 0.000066365 0.000042629 0.000124349 11 6 0.000019747 -0.000026953 -0.000018972 12 1 0.000012982 0.000070285 -0.000037419 13 1 -0.000075991 -0.000005555 -0.000166571 14 1 -0.000070672 0.000017320 0.000071966 15 6 -0.000007195 0.000032632 -0.000032974 16 1 -0.000016100 -0.000058296 -0.000086697 17 1 0.000041923 0.000094902 -0.000073151 18 1 0.000067124 -0.000025712 0.000033922 19 8 0.000000194 0.000020653 0.000127140 20 8 -0.000167371 -0.000174916 -0.000105781 21 8 -0.000095287 0.000074196 -0.000200974 22 8 0.000416065 0.000046385 0.000099718 23 1 -0.000391324 0.000035308 0.000006510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416065 RMS 0.000107606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497911 RMS 0.000098004 Search for a local minimum. Step number 6 out of a maximum of 123 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= -6.39D-06 DEPred=-9.90D-06 R= 6.46D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 8.4853D-01 1.3681D-01 Trust test= 6.46D-01 RLast= 4.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00318 0.00351 0.00386 0.00403 Eigenvalues --- 0.00545 0.00730 0.01156 0.03284 0.03842 Eigenvalues --- 0.04180 0.04679 0.04748 0.05486 0.05570 Eigenvalues --- 0.05593 0.05702 0.05750 0.05776 0.06373 Eigenvalues --- 0.07531 0.08222 0.09030 0.12499 0.14864 Eigenvalues --- 0.15954 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16073 0.16101 0.17015 Eigenvalues --- 0.17295 0.18633 0.20508 0.21997 0.25551 Eigenvalues --- 0.28706 0.28886 0.29501 0.29685 0.29820 Eigenvalues --- 0.31398 0.33201 0.33822 0.34027 0.34154 Eigenvalues --- 0.34160 0.34183 0.34199 0.34221 0.34234 Eigenvalues --- 0.34287 0.34493 0.34725 0.35530 0.37132 Eigenvalues --- 0.42756 0.51993 0.57195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.97552814D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66178 0.24686 0.06219 0.02917 Iteration 1 RMS(Cart)= 0.00333500 RMS(Int)= 0.00000695 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 -0.00007 -0.00022 0.00011 -0.00011 2.05371 R2 2.05815 -0.00009 -0.00017 0.00003 -0.00014 2.05801 R3 2.05929 -0.00011 -0.00023 0.00004 -0.00019 2.05910 R4 2.86747 -0.00013 -0.00011 -0.00024 -0.00036 2.86711 R5 2.88486 -0.00011 -0.00018 -0.00010 -0.00028 2.88458 R6 2.87187 -0.00017 -0.00020 -0.00023 -0.00043 2.87144 R7 2.80540 0.00015 0.00013 0.00020 0.00033 2.80573 R8 2.06049 -0.00018 -0.00027 -0.00001 -0.00028 2.06021 R9 2.06113 -0.00015 -0.00020 -0.00009 -0.00029 2.06084 R10 2.88297 -0.00012 -0.00017 -0.00013 -0.00029 2.88267 R11 2.06468 -0.00015 -0.00016 -0.00012 -0.00027 2.06440 R12 2.87166 -0.00017 -0.00021 -0.00020 -0.00041 2.87125 R13 2.70070 0.00012 -0.00033 0.00072 0.00039 2.70108 R14 2.05874 -0.00007 -0.00022 0.00011 -0.00011 2.05863 R15 2.06054 -0.00018 -0.00030 0.00000 -0.00030 2.06024 R16 2.05967 -0.00010 -0.00024 0.00007 -0.00016 2.05951 R17 2.05946 -0.00010 -0.00021 0.00004 -0.00017 2.05929 R18 2.05718 -0.00013 -0.00020 -0.00005 -0.00025 2.05693 R19 2.05904 -0.00008 -0.00021 0.00008 -0.00013 2.05892 R20 2.45194 0.00015 -0.00065 0.00104 0.00039 2.45233 R21 2.69451 0.00013 0.00007 0.00035 0.00042 2.69493 R22 1.81838 -0.00039 -0.00057 0.00018 -0.00038 1.81800 A1 1.87986 0.00000 -0.00004 0.00014 0.00010 1.87996 A2 1.90485 -0.00001 0.00018 -0.00035 -0.00018 1.90467 A3 1.94618 -0.00004 -0.00003 -0.00016 -0.00019 1.94599 A4 1.89959 -0.00001 -0.00013 0.00023 0.00010 1.89969 A5 1.90978 0.00004 0.00001 0.00026 0.00026 1.91005 A6 1.92256 0.00001 0.00001 -0.00010 -0.00009 1.92247 A7 2.00240 -0.00020 -0.00032 -0.00061 -0.00093 2.00147 A8 1.94968 0.00002 -0.00008 -0.00037 -0.00045 1.94923 A9 1.79692 0.00004 0.00013 0.00004 0.00017 1.79709 A10 1.92901 0.00011 0.00005 0.00025 0.00031 1.92932 A11 1.89395 0.00012 0.00049 0.00025 0.00074 1.89469 A12 1.88304 -0.00009 -0.00025 0.00052 0.00027 1.88331 A13 1.87367 0.00006 0.00029 0.00010 0.00039 1.87406 A14 1.89050 0.00006 -0.00029 0.00014 -0.00015 1.89034 A15 2.04372 -0.00020 0.00040 -0.00108 -0.00068 2.04304 A16 1.86564 -0.00003 -0.00017 0.00039 0.00023 1.86586 A17 1.88584 0.00011 -0.00016 0.00104 0.00088 1.88672 A18 1.89698 0.00000 -0.00011 -0.00047 -0.00058 1.89640 A19 1.91786 -0.00001 -0.00034 0.00003 -0.00031 1.91755 A20 1.95159 0.00009 0.00016 0.00030 0.00046 1.95204 A21 1.96915 -0.00012 0.00016 -0.00028 -0.00012 1.96903 A22 1.90838 -0.00006 -0.00013 -0.00022 -0.00035 1.90803 A23 1.75888 0.00000 -0.00007 -0.00024 -0.00031 1.75856 A24 1.94807 0.00009 0.00017 0.00035 0.00051 1.94858 A25 1.91950 -0.00003 0.00004 -0.00019 -0.00015 1.91935 A26 1.93759 -0.00007 -0.00026 0.00000 -0.00026 1.93733 A27 1.92642 0.00003 0.00006 0.00005 0.00011 1.92653 A28 1.88584 0.00005 0.00026 -0.00011 0.00015 1.88600 A29 1.89036 0.00001 0.00002 0.00006 0.00007 1.89043 A30 1.90302 0.00001 -0.00010 0.00018 0.00008 1.90310 A31 1.90949 -0.00004 -0.00006 -0.00011 -0.00017 1.90932 A32 1.93337 -0.00003 -0.00006 -0.00004 -0.00010 1.93327 A33 1.92890 0.00001 0.00021 -0.00025 -0.00004 1.92887 A34 1.89777 0.00003 -0.00010 0.00027 0.00017 1.89794 A35 1.89291 0.00001 -0.00006 0.00011 0.00005 1.89297 A36 1.90067 0.00001 0.00006 0.00003 0.00009 1.90076 A37 1.97932 0.00050 0.00091 0.00008 0.00099 1.98031 A38 1.90680 0.00001 0.00005 0.00020 0.00024 1.90704 A39 1.77119 -0.00012 -0.00009 -0.00041 -0.00050 1.77069 D1 1.07338 0.00004 -0.00122 0.00249 0.00127 1.07465 D2 -2.99697 0.00004 -0.00148 0.00201 0.00052 -2.99645 D3 -0.98072 -0.00003 -0.00174 0.00247 0.00073 -0.97999 D4 -1.00448 0.00003 -0.00116 0.00225 0.00109 -1.00338 D5 1.20835 0.00003 -0.00142 0.00177 0.00035 1.20870 D6 -3.05858 -0.00004 -0.00167 0.00223 0.00056 -3.05803 D7 -3.09211 0.00001 -0.00101 0.00187 0.00086 -3.09125 D8 -0.87928 0.00001 -0.00127 0.00139 0.00011 -0.87917 D9 1.13697 -0.00006 -0.00153 0.00185 0.00032 1.13729 D10 -3.09811 -0.00002 -0.00005 0.00192 0.00188 -3.09623 D11 1.17627 -0.00005 0.00015 0.00134 0.00149 1.17776 D12 -0.97514 0.00004 0.00025 0.00264 0.00289 -0.97225 D13 0.96170 0.00002 0.00028 0.00272 0.00299 0.96469 D14 -1.04711 -0.00001 0.00047 0.00213 0.00260 -1.04451 D15 3.08466 0.00009 0.00057 0.00343 0.00400 3.08866 D16 -1.09986 0.00000 0.00025 0.00179 0.00204 -1.09781 D17 -3.10867 -0.00003 0.00045 0.00120 0.00165 -3.10702 D18 1.02311 0.00006 0.00055 0.00250 0.00305 1.02616 D19 -1.12442 0.00006 -0.00125 0.00236 0.00110 -1.12331 D20 3.06688 0.00006 -0.00105 0.00211 0.00106 3.06794 D21 0.95871 0.00006 -0.00123 0.00227 0.00104 0.95975 D22 1.12770 -0.00010 -0.00170 0.00145 -0.00025 1.12744 D23 -0.96419 -0.00010 -0.00150 0.00120 -0.00029 -0.96449 D24 -3.07236 -0.00011 -0.00168 0.00136 -0.00032 -3.07268 D25 -3.08727 0.00005 -0.00123 0.00221 0.00098 -3.08629 D26 1.10402 0.00005 -0.00102 0.00196 0.00094 1.10496 D27 -1.00415 0.00004 -0.00121 0.00212 0.00092 -1.00323 D28 3.13345 0.00000 0.00382 0.00233 0.00615 3.13960 D29 1.00437 0.00015 0.00388 0.00290 0.00678 1.01115 D30 -1.08615 0.00001 0.00369 0.00216 0.00584 -1.08030 D31 -0.67913 -0.00002 -0.00273 0.00031 -0.00243 -0.68156 D32 -2.80168 -0.00001 -0.00244 0.00036 -0.00208 -2.80376 D33 1.26846 -0.00010 -0.00293 -0.00012 -0.00306 1.26540 D34 1.43748 0.00001 -0.00220 0.00053 -0.00168 1.43581 D35 -0.68506 0.00003 -0.00191 0.00058 -0.00133 -0.68639 D36 -2.89811 -0.00007 -0.00240 0.00010 -0.00231 -2.90042 D37 -2.82722 0.00004 -0.00254 0.00130 -0.00124 -2.82846 D38 1.33342 0.00006 -0.00225 0.00136 -0.00089 1.33252 D39 -0.87963 -0.00004 -0.00274 0.00087 -0.00187 -0.88150 D40 1.12774 0.00001 -0.00096 0.00093 -0.00003 1.12771 D41 -0.95844 0.00001 -0.00114 0.00118 0.00004 -0.95840 D42 -3.07071 0.00002 -0.00088 0.00091 0.00003 -3.07068 D43 -1.00027 0.00000 -0.00054 0.00084 0.00030 -0.99997 D44 -3.08645 0.00000 -0.00073 0.00109 0.00037 -3.08608 D45 1.08447 0.00000 -0.00046 0.00083 0.00036 1.08483 D46 -2.93103 -0.00001 -0.00047 0.00107 0.00060 -2.93043 D47 1.26598 -0.00001 -0.00066 0.00132 0.00066 1.26665 D48 -0.84629 0.00000 -0.00040 0.00105 0.00066 -0.84563 D49 1.06386 0.00006 -0.00058 0.00199 0.00141 1.06527 D50 3.10788 -0.00001 -0.00094 0.00177 0.00082 3.10870 D51 -1.15105 -0.00004 -0.00106 0.00153 0.00047 -1.15059 D52 1.87080 -0.00004 -0.00377 0.00371 -0.00006 1.87074 Item Value Threshold Converged? Maximum Force 0.000498 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.021093 0.001800 NO RMS Displacement 0.003335 0.001200 NO Predicted change in Energy=-2.373720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.290176 1.462421 -1.548207 2 6 0 -0.924208 1.671103 -0.690573 3 1 0 -0.412616 2.406611 -0.071436 4 1 0 -1.865418 2.096652 -1.037454 5 6 0 -1.185949 0.418904 0.125154 6 6 0 0.062507 -0.225208 0.722256 7 1 0 -0.254117 -1.131476 1.238971 8 1 0 0.465968 0.447367 1.479989 9 6 0 1.181508 -0.597655 -0.245265 10 1 0 0.756097 -0.995349 -1.169537 11 6 0 2.129051 -1.623110 0.354048 12 1 0 1.601339 -2.560033 0.528526 13 1 0 2.527100 -1.276671 1.308060 14 1 0 2.957260 -1.818229 -0.326952 15 6 0 -2.229529 0.659088 1.203179 16 1 0 -1.848278 1.385451 1.920507 17 1 0 -2.459915 -0.265082 1.730080 18 1 0 -3.146037 1.054183 0.766149 19 8 0 -1.767298 -0.513620 -0.873268 20 8 0 -2.070857 -1.674991 -0.380175 21 8 0 1.885119 0.542111 -0.744176 22 8 0 2.488106 1.236938 0.345486 23 1 0 3.416657 1.018151 0.221174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086776 0.000000 3 H 1.757082 1.089050 0.000000 4 H 1.773276 1.089630 1.771976 0.000000 5 C 2.165982 1.517209 2.141884 2.151320 0.000000 6 C 2.850874 2.562361 2.789652 3.493496 1.526451 7 H 3.807619 3.467941 3.776287 4.266053 2.124282 8 H 3.282082 2.853325 2.649050 3.806971 2.136637 9 C 2.847355 3.127237 3.405446 4.143745 2.602971 10 H 2.697909 3.187915 3.760990 4.055892 2.729080 11 C 4.357951 4.611450 4.783279 5.632823 3.900184 12 H 4.906200 5.076132 5.392914 6.012938 4.099482 13 H 4.857770 4.959379 4.910347 6.014563 4.249820 14 H 4.774931 5.231965 5.410233 6.252146 4.730258 15 C 3.460717 2.512834 2.824828 2.686932 1.519501 16 H 3.803365 2.784464 2.659272 3.042307 2.143871 17 H 4.294089 3.459302 3.817701 3.686524 2.160235 18 H 3.698492 2.727481 3.162625 2.445345 2.157869 19 O 2.557767 2.348871 3.317506 2.617271 1.484727 20 O 3.791897 3.550704 4.416396 3.833994 2.328694 21 O 2.495064 3.028170 3.034555 4.070521 3.194115 22 O 3.369832 3.592466 3.155336 4.648097 3.770464 23 H 4.131428 4.483385 4.083720 5.536030 4.642445 6 7 8 9 10 6 C 0.000000 7 H 1.090214 0.000000 8 H 1.090549 1.751958 0.000000 9 C 1.525443 2.132825 2.140227 0.000000 10 H 2.157097 2.615334 3.030775 1.092435 0.000000 11 C 2.521965 2.589263 2.884521 1.519398 2.144854 12 H 2.803024 2.447085 3.352433 2.150800 2.458880 13 H 2.742801 2.785861 2.692607 2.164370 3.058445 14 H 3.466720 3.638226 3.821583 2.156332 2.496437 15 C 2.503337 2.666393 2.717932 3.913128 4.157031 16 H 2.771485 3.056266 2.535703 4.219346 4.690346 17 H 2.716600 2.420201 3.021742 4.156027 4.391333 18 H 3.454493 3.655661 3.731537 4.741221 4.813949 19 O 2.444803 2.670770 3.383606 3.016108 2.585992 20 O 2.805079 2.493509 3.794746 3.428809 3.012752 21 O 2.461933 3.363048 2.640053 1.429352 1.954330 22 O 2.857158 3.731954 2.449400 2.328501 3.205972 23 H 3.612111 4.373944 3.258370 2.797192 3.614809 11 12 13 14 15 11 C 0.000000 12 H 1.089380 0.000000 13 H 1.090230 1.764008 0.000000 14 H 1.089845 1.766532 1.775271 0.000000 15 C 4.992661 5.049104 5.136505 5.948208 0.000000 16 H 5.227272 5.422575 5.158092 6.197405 1.089731 17 H 4.979590 4.817086 5.106049 5.999119 1.088482 18 H 5.929947 5.971315 6.157193 6.833436 1.089533 19 O 4.233061 4.183366 4.876709 4.931724 2.429101 20 O 4.263919 3.885108 4.914266 5.030438 2.824909 21 O 2.440037 3.365056 2.816342 2.625789 4.553702 22 O 2.882510 3.903440 2.691895 3.163278 4.829661 23 H 2.941402 4.024083 2.690510 2.925157 5.742184 16 17 18 19 20 16 H 0.000000 17 H 1.770487 0.000000 18 H 1.768179 1.772113 0.000000 19 O 3.379083 2.705348 2.654546 0.000000 20 O 3.835229 2.567563 3.149358 1.297717 0.000000 21 O 4.663690 5.064862 5.277862 3.804126 4.549481 22 O 4.615947 5.353137 5.652780 4.760071 5.458027 23 H 5.544563 6.201418 6.585381 5.515207 6.142267 21 22 23 21 O 0.000000 22 O 1.426094 0.000000 23 H 1.871931 0.962044 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.273137 -1.458356 -1.558545 2 6 0 0.905657 -1.674866 -0.701734 3 1 0 0.387027 -2.406057 -0.083340 4 1 0 1.842187 -2.109499 -1.050015 5 6 0 1.180848 -0.426692 0.115733 6 6 0 -0.060480 0.229251 0.714815 7 1 0 0.265817 1.131417 1.232689 8 1 0 -0.470232 -0.440336 1.471818 9 6 0 -1.176347 0.614660 -0.251248 10 1 0 -0.747592 1.009416 -1.175234 11 6 0 -2.112866 1.648836 0.350402 12 1 0 -1.575443 2.580028 0.525922 13 1 0 -2.513712 1.305006 1.304187 14 1 0 -2.939554 1.853499 -0.329643 15 6 0 2.222739 -0.679244 1.192563 16 1 0 1.834614 -1.402781 1.909060 17 1 0 2.462994 0.241692 1.720719 18 1 0 3.134812 -1.083030 0.754201 19 8 0 1.770958 0.501383 -0.881695 20 8 0 2.086788 1.658809 -0.387036 21 8 0 -1.891989 -0.517053 -0.751377 22 8 0 -2.501230 -1.207363 0.337677 23 1 0 -3.427584 -0.978876 0.214434 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9473325 0.8978732 0.7514918 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9201562447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.9041264899 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000166 0.000159 0.000817 Ang= -0.10 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) = -537.186338587 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000047476 0.000028341 0.000020571 2 6 -0.000003202 0.000046035 -0.000002594 3 1 -0.000013122 -0.000035134 -0.000043212 4 1 0.000034588 -0.000011562 0.000005531 5 6 -0.000062163 0.000001385 0.000014336 6 6 0.000012763 0.000009637 -0.000035250 7 1 0.000015691 0.000037523 -0.000018489 8 1 -0.000011200 -0.000024123 -0.000018789 9 6 0.000056184 -0.000096541 0.000072546 10 1 0.000015543 0.000018418 0.000016006 11 6 0.000026677 0.000014158 -0.000003335 12 1 0.000004941 0.000036147 -0.000021328 13 1 -0.000015143 -0.000002255 -0.000068075 14 1 -0.000031621 0.000004156 0.000039280 15 6 -0.000021010 -0.000018506 -0.000001296 16 1 -0.000007340 -0.000026716 -0.000044724 17 1 0.000001380 0.000044029 -0.000009491 18 1 0.000029431 -0.000018283 0.000022788 19 8 0.000024159 -0.000054069 0.000107971 20 8 0.000036646 0.000087438 -0.000036500 21 8 -0.000020315 -0.000030305 -0.000047466 22 8 0.000162602 -0.000025001 0.000034367 23 1 -0.000188014 0.000015225 0.000017156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188014 RMS 0.000046327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187027 RMS 0.000036635 Search for a local minimum. Step number 7 out of a maximum of 123 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= -2.06D-06 DEPred=-2.37D-06 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6374D-02 Trust test= 8.66D-01 RLast= 1.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00320 0.00356 0.00387 0.00401 Eigenvalues --- 0.00586 0.00746 0.01185 0.03317 0.03854 Eigenvalues --- 0.04316 0.04692 0.04790 0.05467 0.05564 Eigenvalues --- 0.05595 0.05704 0.05749 0.05775 0.06510 Eigenvalues --- 0.07538 0.08203 0.09023 0.12425 0.14535 Eigenvalues --- 0.15879 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16010 0.16064 0.16169 0.17091 Eigenvalues --- 0.17319 0.18650 0.20407 0.23017 0.26040 Eigenvalues --- 0.28088 0.28885 0.29455 0.29540 0.31207 Eigenvalues --- 0.31891 0.33371 0.34001 0.34055 0.34153 Eigenvalues --- 0.34163 0.34188 0.34204 0.34219 0.34234 Eigenvalues --- 0.34299 0.34501 0.34948 0.35381 0.35775 Eigenvalues --- 0.44316 0.52728 0.57412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.83689296D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.75803 0.13890 0.06655 0.02574 0.01078 Iteration 1 RMS(Cart)= 0.00233042 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000373 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 2.05371 -0.00005 -0.00005 -0.00006 -0.00011 2.05360 R2 2.05801 -0.00005 -0.00003 -0.00011 -0.00014 2.05787 R3 2.05910 -0.00004 -0.00003 -0.00007 -0.00010 2.05900 R4 2.86711 0.00003 0.00004 -0.00001 0.00002 2.86713 R5 2.88458 0.00003 0.00000 0.00007 0.00007 2.88464 R6 2.87144 -0.00003 0.00003 -0.00017 -0.00015 2.87130 R7 2.80573 -0.00009 -0.00004 -0.00015 -0.00019 2.80554 R8 2.06021 -0.00004 -0.00002 -0.00012 -0.00014 2.06006 R9 2.06084 -0.00003 0.00000 -0.00013 -0.00013 2.06071 R10 2.88267 0.00000 0.00001 -0.00005 -0.00004 2.88263 R11 2.06440 -0.00003 0.00001 -0.00012 -0.00011 2.06429 R12 2.87125 -0.00007 0.00002 -0.00026 -0.00023 2.87101 R13 2.70108 -0.00006 -0.00020 0.00023 0.00004 2.70112 R14 2.05863 -0.00004 -0.00005 -0.00004 -0.00008 2.05854 R15 2.06024 -0.00007 -0.00003 -0.00016 -0.00019 2.06005 R16 2.05951 -0.00005 -0.00004 -0.00008 -0.00012 2.05939 R17 2.05929 -0.00005 -0.00003 -0.00010 -0.00013 2.05916 R18 2.05693 -0.00004 -0.00001 -0.00012 -0.00013 2.05680 R19 2.05892 -0.00004 -0.00004 -0.00005 -0.00010 2.05882 R20 2.45233 -0.00010 -0.00031 0.00034 0.00003 2.45236 R21 2.69493 0.00003 -0.00007 0.00014 0.00007 2.69500 R22 1.81800 -0.00019 -0.00010 -0.00020 -0.00030 1.81770 A1 1.87996 -0.00002 -0.00003 0.00001 -0.00002 1.87994 A2 1.90467 -0.00002 0.00010 -0.00035 -0.00025 1.90442 A3 1.94599 0.00003 0.00004 0.00006 0.00010 1.94609 A4 1.89969 0.00000 -0.00007 0.00011 0.00004 1.89973 A5 1.91005 0.00001 -0.00006 0.00022 0.00016 1.91021 A6 1.92247 0.00000 0.00002 -0.00005 -0.00003 1.92244 A7 2.00147 0.00005 0.00012 0.00004 0.00016 2.00163 A8 1.94923 -0.00003 0.00007 -0.00027 -0.00020 1.94903 A9 1.79709 0.00000 0.00000 0.00007 0.00007 1.79717 A10 1.92932 0.00000 -0.00006 0.00011 0.00005 1.92937 A11 1.89469 -0.00004 -0.00003 -0.00012 -0.00015 1.89454 A12 1.88331 0.00002 -0.00013 0.00018 0.00006 1.88336 A13 1.87406 -0.00004 -0.00001 -0.00020 -0.00021 1.87385 A14 1.89034 -0.00002 -0.00006 0.00015 0.00010 1.89044 A15 2.04304 0.00011 0.00030 -0.00007 0.00023 2.04327 A16 1.86586 0.00001 -0.00011 0.00006 -0.00005 1.86581 A17 1.88672 -0.00003 -0.00027 0.00030 0.00003 1.88675 A18 1.89640 -0.00003 0.00010 -0.00023 -0.00013 1.89628 A19 1.91755 0.00000 -0.00005 0.00013 0.00008 1.91763 A20 1.95204 0.00004 -0.00006 0.00027 0.00021 1.95226 A21 1.96903 -0.00003 0.00010 -0.00034 -0.00025 1.96879 A22 1.90803 -0.00001 0.00003 -0.00011 -0.00008 1.90795 A23 1.75856 0.00002 0.00006 -0.00003 0.00002 1.75859 A24 1.94858 -0.00001 -0.00007 0.00006 -0.00001 1.94857 A25 1.91935 -0.00003 0.00005 -0.00020 -0.00015 1.91919 A26 1.93733 -0.00001 -0.00003 -0.00007 -0.00010 1.93724 A27 1.92653 0.00002 -0.00001 0.00013 0.00013 1.92666 A28 1.88600 0.00002 0.00005 0.00008 0.00013 1.88612 A29 1.89043 0.00000 -0.00001 0.00002 0.00001 1.89045 A30 1.90310 -0.00001 -0.00005 0.00004 -0.00001 1.90309 A31 1.90932 -0.00003 0.00002 -0.00021 -0.00019 1.90912 A32 1.93327 0.00003 0.00000 0.00013 0.00013 1.93340 A33 1.92887 0.00001 0.00008 -0.00006 0.00002 1.92888 A34 1.89794 0.00000 -0.00007 0.00014 0.00007 1.89801 A35 1.89297 0.00000 -0.00003 0.00002 -0.00001 1.89296 A36 1.90076 -0.00001 0.00000 -0.00001 -0.00001 1.90075 A37 1.98031 -0.00001 0.00006 0.00013 0.00019 1.98050 A38 1.90704 -0.00014 -0.00002 -0.00024 -0.00026 1.90678 A39 1.77069 -0.00004 0.00010 -0.00027 -0.00018 1.77052 D1 1.07465 0.00000 -0.00069 0.00253 0.00184 1.07649 D2 -2.99645 0.00001 -0.00060 0.00248 0.00188 -2.99457 D3 -0.97999 0.00002 -0.00072 0.00261 0.00189 -0.97810 D4 -1.00338 0.00000 -0.00063 0.00233 0.00170 -1.00169 D5 1.20870 0.00001 -0.00054 0.00228 0.00174 1.21043 D6 -3.05803 0.00001 -0.00066 0.00241 0.00175 -3.05627 D7 -3.09125 -0.00001 -0.00053 0.00209 0.00157 -3.08969 D8 -0.87917 0.00000 -0.00044 0.00204 0.00161 -0.87757 D9 1.13729 0.00001 -0.00055 0.00217 0.00162 1.13891 D10 -3.09623 -0.00001 -0.00047 0.00073 0.00026 -3.09597 D11 1.17776 0.00001 -0.00032 0.00069 0.00037 1.17813 D12 -0.97225 -0.00001 -0.00063 0.00092 0.00029 -0.97196 D13 0.96469 -0.00001 -0.00063 0.00097 0.00035 0.96504 D14 -1.04451 0.00001 -0.00047 0.00093 0.00046 -1.04405 D15 3.08866 -0.00001 -0.00078 0.00117 0.00038 3.08905 D16 -1.09781 0.00000 -0.00042 0.00076 0.00034 -1.09747 D17 -3.10702 0.00002 -0.00026 0.00072 0.00046 -3.10656 D18 1.02616 0.00000 -0.00057 0.00095 0.00038 1.02654 D19 -1.12331 -0.00001 -0.00067 0.00168 0.00101 -1.12231 D20 3.06794 -0.00001 -0.00060 0.00157 0.00097 3.06891 D21 0.95975 -0.00002 -0.00065 0.00154 0.00089 0.96064 D22 1.12744 0.00003 -0.00050 0.00161 0.00111 1.12855 D23 -0.96449 0.00003 -0.00042 0.00149 0.00107 -0.96341 D24 -3.07268 0.00003 -0.00047 0.00147 0.00099 -3.07169 D25 -3.08629 -0.00001 -0.00064 0.00164 0.00099 -3.08530 D26 1.10496 -0.00001 -0.00057 0.00152 0.00095 1.10592 D27 -1.00323 -0.00001 -0.00062 0.00150 0.00087 -1.00236 D28 3.13960 0.00002 -0.00061 -0.00003 -0.00064 3.13896 D29 1.01115 -0.00003 -0.00074 -0.00006 -0.00080 1.01035 D30 -1.08030 -0.00001 -0.00058 -0.00023 -0.00081 -1.08111 D31 -0.68156 0.00002 -0.00030 0.00262 0.00232 -0.67924 D32 -2.80376 0.00001 -0.00027 0.00250 0.00222 -2.80154 D33 1.26540 0.00002 -0.00021 0.00247 0.00226 1.26766 D34 1.43581 0.00002 -0.00032 0.00255 0.00223 1.43804 D35 -0.68639 0.00001 -0.00029 0.00243 0.00214 -0.68425 D36 -2.90042 0.00002 -0.00023 0.00240 0.00218 -2.89824 D37 -2.82846 0.00000 -0.00053 0.00266 0.00213 -2.82633 D38 1.33252 -0.00001 -0.00050 0.00253 0.00203 1.33455 D39 -0.88150 0.00000 -0.00044 0.00251 0.00207 -0.87943 D40 1.12771 0.00001 -0.00032 0.00045 0.00013 1.12783 D41 -0.95840 0.00001 -0.00040 0.00053 0.00013 -0.95827 D42 -3.07068 0.00001 -0.00031 0.00044 0.00013 -3.07055 D43 -0.99997 0.00000 -0.00024 0.00018 -0.00006 -1.00003 D44 -3.08608 -0.00001 -0.00032 0.00026 -0.00006 -3.08614 D45 1.08483 -0.00001 -0.00023 0.00017 -0.00006 1.08477 D46 -2.93043 -0.00001 -0.00029 0.00025 -0.00004 -2.93047 D47 1.26665 -0.00001 -0.00037 0.00033 -0.00004 1.26661 D48 -0.84563 -0.00001 -0.00028 0.00024 -0.00004 -0.84567 D49 1.06527 0.00000 -0.00049 0.00032 -0.00017 1.06511 D50 3.10870 -0.00001 -0.00047 0.00031 -0.00016 3.10854 D51 -1.15059 -0.00002 -0.00043 0.00018 -0.00025 -1.15084 D52 1.87074 -0.00004 -0.00095 -0.00465 -0.00560 1.86514 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011445 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-4.495358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293600 1.461532 -1.550660 2 6 0 -0.925708 1.670672 -0.691793 3 1 0 -0.412732 2.406404 -0.074199 4 1 0 -1.867472 2.096167 -1.037061 5 6 0 -1.186113 0.418900 0.125041 6 6 0 0.063026 -0.224114 0.721991 7 1 0 -0.253000 -1.130209 1.239213 8 1 0 0.466348 0.448953 1.479264 9 6 0 1.182070 -0.596423 -0.245501 10 1 0 0.756785 -0.992715 -1.170362 11 6 0 2.128690 -1.623159 0.352760 12 1 0 1.600196 -2.559847 0.525851 13 1 0 2.526596 -1.278112 1.307223 14 1 0 2.956971 -1.818053 -0.328114 15 6 0 -2.229218 0.659448 1.203337 16 1 0 -1.848260 1.387409 1.919091 17 1 0 -2.458164 -0.264056 1.731886 18 1 0 -3.146452 1.052763 0.766353 19 8 0 -1.767331 -0.514806 -0.872204 20 8 0 -2.069153 -1.676330 -0.378363 21 8 0 1.886588 0.543536 -0.742744 22 8 0 2.489276 1.236539 0.348294 23 1 0 3.416972 1.013057 0.227230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086716 0.000000 3 H 1.756962 1.088976 0.000000 4 H 1.773025 1.089576 1.771897 0.000000 5 C 2.166018 1.517222 2.141959 2.151268 0.000000 6 C 2.851934 2.562537 2.789246 3.493536 1.526488 7 H 3.808171 3.467890 3.776003 4.265846 2.124105 8 H 3.283790 2.853753 2.649083 3.806825 2.136691 9 C 2.848898 3.127558 3.404366 4.144431 2.603166 10 H 2.696528 3.186446 3.758105 4.055328 2.728659 11 C 4.359566 4.611916 4.783148 5.633321 3.899973 12 H 4.906103 5.075445 5.392179 6.012144 4.098427 13 H 4.860725 4.960826 4.911582 6.015751 4.249896 14 H 4.776663 5.232462 5.409751 6.252917 4.730165 15 C 3.460412 2.512614 2.825522 2.685964 1.519425 16 H 3.802846 2.783534 2.659379 3.039991 2.143610 17 H 4.293961 3.459164 3.817996 3.686005 2.160207 18 H 3.697892 2.727583 3.164190 2.444746 2.157774 19 O 2.556971 2.348871 3.317412 2.618088 1.484628 20 O 3.791180 3.550793 4.416443 3.834879 2.328769 21 O 2.499733 3.030188 3.033827 4.073113 3.195322 22 O 3.376544 3.596160 3.157331 4.651819 3.771851 23 H 4.138885 4.487307 4.086430 5.540479 4.642398 6 7 8 9 10 6 C 0.000000 7 H 1.090137 0.000000 8 H 1.090482 1.751811 0.000000 9 C 1.525422 2.132775 2.140066 0.000000 10 H 2.157093 2.616223 3.030393 1.092375 0.000000 11 C 2.522029 2.588677 2.885489 1.519274 2.144641 12 H 2.803036 2.446852 3.353727 2.150546 2.458533 13 H 2.742733 2.784359 2.693877 2.164117 3.058122 14 H 3.466739 3.637796 3.822190 2.156265 2.496275 15 C 2.503349 2.666382 2.717815 3.913211 4.156958 16 H 2.771835 3.057039 2.536051 4.219472 4.689986 17 H 2.716226 2.419855 3.020757 4.155939 4.392025 18 H 3.454436 3.655274 3.731642 4.741283 4.813533 19 O 2.444620 2.670206 3.383423 3.016353 2.586205 20 O 2.804620 2.492631 3.794255 3.428454 3.013389 21 O 2.461730 3.362650 2.638816 1.429372 1.954324 22 O 2.856545 3.730324 2.447780 2.328332 3.205841 23 H 3.608924 4.368798 3.254533 2.794403 3.612891 11 12 13 14 15 11 C 0.000000 12 H 1.089335 0.000000 13 H 1.090131 1.763974 0.000000 14 H 1.089781 1.766453 1.775130 0.000000 15 C 4.992508 5.048490 5.136408 5.948101 0.000000 16 H 5.228102 5.423448 5.159336 6.197996 1.089661 17 H 4.978794 4.816167 5.104555 5.998517 1.088411 18 H 5.929481 5.969879 6.157028 6.833097 1.089482 19 O 4.231781 4.180549 4.875484 4.930874 2.429008 20 O 4.261368 3.881021 4.911281 5.028373 2.825465 21 O 2.439941 3.364869 2.816092 2.625784 4.554176 22 O 2.882345 3.903144 2.691544 3.163352 4.829940 23 H 2.936846 4.019390 2.684885 2.921505 5.740843 16 17 18 19 20 16 H 0.000000 17 H 1.770413 0.000000 18 H 1.768077 1.772006 0.000000 19 O 3.378801 2.705811 2.654075 0.000000 20 O 3.835829 2.568852 3.149428 1.297734 0.000000 21 O 4.663323 5.064867 5.279032 3.806307 4.550656 22 O 4.615667 5.351942 5.654200 4.761883 5.458215 23 H 5.543031 6.197760 6.585648 5.515443 6.139797 21 22 23 21 O 0.000000 22 O 1.426130 0.000000 23 H 1.871730 0.961883 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.277034 -1.456873 -1.561987 2 6 0 0.907464 -1.674233 -0.703928 3 1 0 0.387281 -2.405842 -0.087464 4 1 0 1.844570 -2.108757 -1.050620 5 6 0 1.181289 -0.426836 0.115207 6 6 0 -0.060775 0.227877 0.714201 7 1 0 0.264914 1.129633 1.233009 8 1 0 -0.470578 -0.442480 1.470398 9 6 0 -1.176493 0.613644 -0.251859 10 1 0 -0.747691 1.007345 -1.176203 11 6 0 -2.112087 1.648927 0.349012 12 1 0 -1.573832 2.579758 0.523618 13 1 0 -2.512963 1.306127 1.303042 14 1 0 -2.938719 1.853717 -0.330960 15 6 0 2.222501 -0.680283 1.192377 16 1 0 1.834469 -1.405680 1.906934 17 1 0 2.461302 0.239758 1.722601 18 1 0 3.135356 -1.082196 0.754048 19 8 0 1.771528 0.502780 -0.880559 20 8 0 2.085640 1.660145 -0.384620 21 8 0 -1.893059 -0.517987 -0.750907 22 8 0 -2.502222 -1.206876 0.339139 23 1 0 -3.427630 -0.973578 0.219094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9472919 0.8977728 0.7513331 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9085742226 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.8925429018 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 0.000052 -0.000045 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186338974 A.U. after 14 cycles NFock= 14 Conv=0.18D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000498 0.000001832 -0.000015705 2 6 0.000003979 0.000004906 0.000000580 3 1 -0.000000830 -0.000011374 -0.000007767 4 1 0.000006174 0.000003794 -0.000010740 5 6 0.000003709 -0.000021962 0.000010050 6 6 -0.000009626 0.000001138 -0.000023895 7 1 0.000000033 -0.000000258 0.000008173 8 1 -0.000005812 -0.000000359 0.000007234 9 6 -0.000017747 -0.000021821 -0.000006518 10 1 -0.000006346 -0.000001520 -0.000018374 11 6 0.000003778 0.000001501 -0.000004361 12 1 0.000004997 0.000009071 -0.000001628 13 1 0.000006838 -0.000003639 0.000006871 14 1 -0.000003667 -0.000001446 0.000002588 15 6 -0.000009104 -0.000017960 -0.000000325 16 1 -0.000002127 -0.000000028 -0.000000201 17 1 -0.000006764 0.000001135 0.000012946 18 1 0.000004947 -0.000005483 0.000006646 19 8 -0.000007473 -0.000077084 0.000038742 20 8 0.000038006 0.000121279 -0.000019396 21 8 -0.000035570 0.000006113 0.000024862 22 8 0.000032633 -0.000015782 -0.000026780 23 1 -0.000000526 0.000027945 0.000016999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121279 RMS 0.000021977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126077 RMS 0.000018824 Search for a local minimum. Step number 8 out of a maximum of 123 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= -3.87D-07 DEPred=-4.50D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.00324 0.00364 0.00387 0.00402 Eigenvalues --- 0.00662 0.00745 0.01210 0.03327 0.03863 Eigenvalues --- 0.04330 0.04678 0.04795 0.05440 0.05572 Eigenvalues --- 0.05589 0.05705 0.05744 0.05777 0.06519 Eigenvalues --- 0.07538 0.08270 0.09035 0.12380 0.15535 Eigenvalues --- 0.15845 0.15980 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16020 0.16076 0.16274 0.17061 Eigenvalues --- 0.17361 0.18600 0.20028 0.24902 0.26127 Eigenvalues --- 0.28841 0.28889 0.29530 0.29759 0.31219 Eigenvalues --- 0.32224 0.33016 0.33712 0.34032 0.34152 Eigenvalues --- 0.34162 0.34179 0.34197 0.34216 0.34229 Eigenvalues --- 0.34306 0.34515 0.35287 0.35539 0.36411 Eigenvalues --- 0.44315 0.51032 0.60818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.00186025D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86686 0.13826 -0.00013 -0.00832 0.00333 Iteration 1 RMS(Cart)= 0.00110544 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00001 0.00001 -0.00001 0.00001 2.05360 R2 2.05787 -0.00001 0.00002 -0.00009 -0.00007 2.05780 R3 2.05900 0.00000 0.00001 -0.00004 -0.00003 2.05897 R4 2.86713 0.00002 -0.00001 0.00008 0.00007 2.86720 R5 2.88464 -0.00003 -0.00001 -0.00005 -0.00006 2.88458 R6 2.87130 0.00002 0.00001 0.00000 0.00001 2.87131 R7 2.80554 -0.00005 0.00003 -0.00025 -0.00022 2.80532 R8 2.06006 0.00000 0.00002 -0.00005 -0.00003 2.06003 R9 2.06071 0.00000 0.00001 -0.00004 -0.00003 2.06068 R10 2.88263 -0.00001 0.00000 -0.00005 -0.00004 2.88259 R11 2.06429 0.00002 0.00001 0.00000 0.00001 2.06430 R12 2.87101 0.00001 0.00003 -0.00007 -0.00005 2.87097 R13 2.70112 0.00001 0.00000 0.00003 0.00003 2.70115 R14 2.05854 -0.00001 0.00001 -0.00005 -0.00004 2.05850 R15 2.06005 0.00001 0.00002 -0.00005 -0.00003 2.06002 R16 2.05939 0.00000 0.00001 -0.00006 -0.00004 2.05935 R17 2.05916 0.00000 0.00002 -0.00006 -0.00004 2.05912 R18 2.05680 0.00001 0.00001 -0.00003 -0.00002 2.05678 R19 2.05882 -0.00001 0.00001 -0.00005 -0.00004 2.05878 R20 2.45236 -0.00013 0.00000 -0.00015 -0.00015 2.45221 R21 2.69500 0.00001 -0.00001 0.00000 -0.00001 2.69499 R22 1.81770 -0.00001 0.00004 -0.00013 -0.00009 1.81761 A1 1.87994 0.00000 0.00000 -0.00003 -0.00003 1.87991 A2 1.90442 -0.00001 0.00003 -0.00022 -0.00018 1.90424 A3 1.94609 0.00001 -0.00001 0.00005 0.00004 1.94613 A4 1.89973 0.00000 0.00000 0.00005 0.00004 1.89978 A5 1.91021 -0.00001 -0.00002 0.00006 0.00004 1.91024 A6 1.92244 0.00002 0.00000 0.00009 0.00009 1.92254 A7 2.00163 -0.00001 -0.00003 0.00000 -0.00003 2.00160 A8 1.94903 0.00002 0.00002 0.00012 0.00014 1.94917 A9 1.79717 0.00000 -0.00001 -0.00003 -0.00004 1.79713 A10 1.92937 0.00000 -0.00001 0.00007 0.00006 1.92943 A11 1.89454 0.00000 0.00001 -0.00016 -0.00015 1.89439 A12 1.88336 0.00000 0.00001 -0.00001 0.00000 1.88336 A13 1.87385 0.00001 0.00003 0.00002 0.00004 1.87390 A14 1.89044 0.00001 -0.00001 0.00001 0.00000 1.89044 A15 2.04327 -0.00004 -0.00003 -0.00012 -0.00015 2.04312 A16 1.86581 -0.00001 0.00001 -0.00004 -0.00003 1.86578 A17 1.88675 0.00002 0.00000 0.00018 0.00018 1.88693 A18 1.89628 0.00002 0.00001 -0.00004 -0.00003 1.89625 A19 1.91763 0.00000 -0.00002 0.00007 0.00005 1.91769 A20 1.95226 0.00002 -0.00002 0.00017 0.00015 1.95240 A21 1.96879 -0.00003 0.00004 -0.00030 -0.00026 1.96853 A22 1.90795 0.00000 0.00001 0.00003 0.00004 1.90799 A23 1.75859 0.00000 0.00000 -0.00003 -0.00004 1.75855 A24 1.94857 0.00001 0.00001 0.00004 0.00004 1.94862 A25 1.91919 0.00000 0.00002 -0.00010 -0.00008 1.91911 A26 1.93724 0.00001 0.00001 0.00004 0.00005 1.93729 A27 1.92666 0.00000 -0.00002 0.00006 0.00005 1.92670 A28 1.88612 0.00000 -0.00002 0.00002 0.00000 1.88613 A29 1.89045 0.00000 0.00000 -0.00002 -0.00002 1.89043 A30 1.90309 0.00000 0.00000 0.00000 0.00000 1.90309 A31 1.90912 0.00000 0.00002 -0.00009 -0.00007 1.90905 A32 1.93340 0.00002 -0.00002 0.00016 0.00014 1.93354 A33 1.92888 0.00000 0.00000 0.00000 0.00000 1.92888 A34 1.89801 -0.00001 -0.00001 0.00000 -0.00001 1.89800 A35 1.89296 0.00000 0.00000 -0.00002 -0.00002 1.89294 A36 1.90075 -0.00001 0.00000 -0.00004 -0.00004 1.90071 A37 1.98050 -0.00007 -0.00002 -0.00016 -0.00018 1.98032 A38 1.90678 0.00005 0.00005 0.00006 0.00011 1.90690 A39 1.77052 0.00005 0.00003 0.00025 0.00027 1.77079 D1 1.07649 0.00000 -0.00023 0.00103 0.00080 1.07729 D2 -2.99457 0.00000 -0.00024 0.00122 0.00098 -2.99360 D3 -0.97810 0.00001 -0.00023 0.00124 0.00101 -0.97708 D4 -1.00169 0.00000 -0.00021 0.00100 0.00079 -1.00090 D5 1.21043 0.00000 -0.00022 0.00119 0.00097 1.21140 D6 -3.05627 0.00001 -0.00021 0.00121 0.00100 -3.05527 D7 -3.08969 -0.00001 -0.00020 0.00085 0.00065 -3.08903 D8 -0.87757 0.00000 -0.00021 0.00104 0.00083 -0.87673 D9 1.13891 0.00000 -0.00020 0.00106 0.00087 1.13978 D10 -3.09597 0.00001 -0.00002 0.00115 0.00113 -3.09483 D11 1.17813 0.00001 -0.00003 0.00118 0.00115 1.17928 D12 -0.97196 0.00002 -0.00002 0.00131 0.00130 -0.97066 D13 0.96504 -0.00001 -0.00002 0.00093 0.00092 0.96595 D14 -1.04405 -0.00001 -0.00003 0.00097 0.00093 -1.04312 D15 3.08905 0.00000 -0.00002 0.00110 0.00108 3.09013 D16 -1.09747 0.00000 -0.00003 0.00100 0.00097 -1.09650 D17 -3.10656 0.00000 -0.00005 0.00104 0.00099 -3.10557 D18 1.02654 0.00000 -0.00003 0.00117 0.00114 1.02767 D19 -1.12231 0.00000 -0.00012 0.00080 0.00069 -1.12162 D20 3.06891 0.00000 -0.00011 0.00077 0.00065 3.06957 D21 0.96064 0.00000 -0.00010 0.00072 0.00061 0.96125 D22 1.12855 0.00000 -0.00014 0.00095 0.00081 1.12936 D23 -0.96341 0.00000 -0.00014 0.00092 0.00078 -0.96264 D24 -3.07169 0.00000 -0.00013 0.00086 0.00074 -3.07095 D25 -3.08530 0.00000 -0.00012 0.00079 0.00067 -3.08464 D26 1.10592 0.00000 -0.00012 0.00075 0.00063 1.10655 D27 -1.00236 0.00000 -0.00011 0.00070 0.00059 -1.00176 D28 3.13896 -0.00001 -0.00012 0.00069 0.00057 3.13953 D29 1.01035 0.00000 -0.00010 0.00079 0.00069 1.01104 D30 -1.08111 0.00001 -0.00010 0.00081 0.00070 -1.08041 D31 -0.67924 0.00000 -0.00032 0.00072 0.00039 -0.67885 D32 -2.80154 -0.00001 -0.00030 0.00051 0.00021 -2.80133 D33 1.26766 -0.00001 -0.00032 0.00056 0.00024 1.26790 D34 1.43804 0.00000 -0.00031 0.00080 0.00049 1.43853 D35 -0.68425 0.00000 -0.00029 0.00059 0.00030 -0.68395 D36 -2.89824 -0.00001 -0.00031 0.00064 0.00033 -2.89791 D37 -2.82633 0.00001 -0.00029 0.00082 0.00053 -2.82580 D38 1.33455 0.00000 -0.00027 0.00062 0.00035 1.33490 D39 -0.87943 0.00000 -0.00029 0.00066 0.00037 -0.87906 D40 1.12783 0.00001 -0.00002 0.00019 0.00017 1.12801 D41 -0.95827 0.00001 -0.00002 0.00021 0.00019 -0.95808 D42 -3.07055 0.00001 -0.00002 0.00015 0.00013 -3.07042 D43 -1.00003 0.00000 0.00002 -0.00003 -0.00002 -1.00005 D44 -3.08614 0.00000 0.00002 -0.00002 0.00000 -3.08614 D45 1.08477 0.00000 0.00002 -0.00008 -0.00007 1.08470 D46 -2.93047 -0.00001 0.00001 -0.00003 -0.00002 -2.93049 D47 1.26661 -0.00001 0.00002 -0.00002 0.00000 1.26661 D48 -0.84567 -0.00001 0.00002 -0.00008 -0.00007 -0.84573 D49 1.06511 0.00001 0.00005 0.00025 0.00030 1.06541 D50 3.10854 0.00000 0.00004 0.00019 0.00023 3.10877 D51 -1.15084 0.00000 0.00005 0.00022 0.00027 -1.15056 D52 1.86514 0.00002 0.00085 0.00079 0.00164 1.86678 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003775 0.001800 NO RMS Displacement 0.001106 0.001200 YES Predicted change in Energy=-1.002807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294256 1.459979 -1.551791 2 6 0 -0.925441 1.669917 -0.692435 3 1 0 -0.411346 2.405457 -0.075608 4 1 0 -1.867085 2.096046 -1.037201 5 6 0 -1.186165 0.418628 0.125106 6 6 0 0.062849 -0.224531 0.722078 7 1 0 -0.253188 -1.130862 1.238846 8 1 0 0.465918 0.448231 1.479734 9 6 0 1.182104 -0.596060 -0.245432 10 1 0 0.757085 -0.991485 -1.170794 11 6 0 2.128721 -1.623217 0.352051 12 1 0 1.600261 -2.560092 0.524079 13 1 0 2.526362 -1.279092 1.306940 14 1 0 2.957168 -1.817397 -0.328789 15 6 0 -2.229110 0.659863 1.203411 16 1 0 -1.848147 1.388570 1.918371 17 1 0 -2.457806 -0.263147 1.732908 18 1 0 -3.146502 1.052587 0.766282 19 8 0 -1.767629 -0.515341 -0.871573 20 8 0 -2.070294 -1.676162 -0.376803 21 8 0 1.886523 0.544532 -0.741413 22 8 0 2.489189 1.236491 0.350291 23 1 0 3.417103 1.014640 0.228279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086720 0.000000 3 H 1.756916 1.088940 0.000000 4 H 1.772901 1.089561 1.771884 0.000000 5 C 2.166079 1.517258 2.141990 2.151357 0.000000 6 C 2.852294 2.562518 2.788907 3.493535 1.526455 7 H 3.808123 3.467871 3.776024 4.265910 2.124096 8 H 3.285063 2.854245 2.649418 3.806988 2.136649 9 C 2.848422 3.126693 3.402504 4.143898 2.602996 10 H 2.694467 3.184773 3.755513 4.054253 2.728369 11 C 4.359074 4.611245 4.781741 5.632885 3.899884 12 H 4.905038 5.074648 5.390999 6.011631 4.098307 13 H 4.861146 4.960755 4.910954 6.015723 4.249922 14 H 4.775844 5.231467 5.407725 6.252224 4.730014 15 C 3.460489 2.512766 2.826173 2.685893 1.519431 16 H 3.802854 2.783316 2.659776 3.039125 2.143550 17 H 4.294107 3.459359 3.818400 3.686223 2.160305 18 H 3.697937 2.728015 3.165457 2.445048 2.157761 19 O 2.556445 2.348770 3.317247 2.618523 1.484509 20 O 3.790816 3.550571 4.416157 3.834966 2.328463 21 O 2.500110 3.029196 3.030931 4.072378 3.195015 22 O 3.378673 3.596503 3.156101 4.651999 3.771980 23 H 4.140188 4.487180 4.084573 5.540173 4.642838 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 H 1.090466 1.751764 0.000000 9 C 1.525399 2.132876 2.140016 0.000000 10 H 2.157116 2.616571 3.030324 1.092381 0.000000 11 C 2.522116 2.588882 2.885737 1.519249 2.144651 12 H 2.803156 2.447216 3.354105 2.150448 2.458469 13 H 2.742819 2.784333 2.694241 2.164121 3.058141 14 H 3.466789 3.638021 3.822324 2.156261 2.496291 15 C 2.503380 2.666875 2.717410 3.913167 4.157062 16 H 2.772204 3.058298 2.536047 4.219387 4.689866 17 H 2.716057 2.420200 3.019655 4.156153 4.392891 18 H 3.454406 3.655411 3.731466 4.741143 4.813366 19 O 2.444370 2.669506 3.383171 3.016537 2.586586 20 O 2.804473 2.491896 3.793698 3.429573 3.015506 21 O 2.461515 3.362550 2.638350 1.429390 1.954315 22 O 2.856561 3.730218 2.447575 2.328434 3.205895 23 H 3.609765 4.369835 3.255219 2.795349 3.613535 11 12 13 14 15 11 C 0.000000 12 H 1.089312 0.000000 13 H 1.090116 1.763943 0.000000 14 H 1.089759 1.766403 1.775099 0.000000 15 C 4.992790 5.049127 5.136612 5.948272 0.000000 16 H 5.228737 5.424712 5.160096 6.198307 1.089640 17 H 4.979235 4.817170 5.104461 5.999019 1.088401 18 H 5.929544 5.970081 6.157144 6.833065 1.089459 19 O 4.231570 4.179896 4.875201 4.930889 2.428915 20 O 4.262130 3.881480 4.911405 5.029674 2.824768 21 O 2.439971 3.364834 2.816159 2.625880 4.553469 22 O 2.882338 3.903133 2.691602 3.163288 4.829354 23 H 2.938287 4.020836 2.686659 2.922721 5.740772 16 17 18 19 20 16 H 0.000000 17 H 1.770382 0.000000 18 H 1.768027 1.771955 0.000000 19 O 3.378631 2.706153 2.653725 0.000000 20 O 3.835330 2.568590 3.148165 1.297655 0.000000 21 O 4.662040 5.064367 5.278504 3.806980 4.552013 22 O 4.614595 5.351010 5.654015 4.762601 5.459038 23 H 5.542480 6.197677 6.585726 5.516516 6.141503 21 22 23 21 O 0.000000 22 O 1.426125 0.000000 23 H 1.871891 0.961836 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.277332 -1.455237 -1.563646 2 6 0 0.906689 -1.673644 -0.705060 3 1 0 0.385129 -2.404966 -0.089485 4 1 0 1.843583 -2.109024 -1.051204 5 6 0 1.181091 -0.426892 0.114932 6 6 0 -0.060724 0.228245 0.713894 7 1 0 0.265175 1.130097 1.232369 8 1 0 -0.470526 -0.441774 1.470368 9 6 0 -1.176464 0.613637 -0.252254 10 1 0 -0.747741 1.006449 -1.177020 11 6 0 -2.111823 1.649538 0.347854 12 1 0 -1.573364 2.580394 0.521541 13 1 0 -2.512610 1.307671 1.302239 14 1 0 -2.938508 1.853911 -0.332145 15 6 0 2.221963 -0.681418 1.192184 16 1 0 1.833650 -1.407524 1.905835 17 1 0 2.460710 0.238013 1.723469 18 1 0 3.134915 -1.082946 0.753758 19 8 0 1.771929 0.502921 -0.880119 20 8 0 2.087147 1.659436 -0.383108 21 8 0 -1.893199 -0.518385 -0.750223 22 8 0 -2.502621 -1.206174 0.340366 23 1 0 -3.428189 -0.974236 0.219303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477352 0.8976889 0.7512713 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9176081182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.9015775195 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000028 0.000134 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186339059 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004585 -0.000006764 -0.000007646 2 6 -0.000008975 0.000001336 0.000009149 3 1 0.000006438 0.000005524 0.000002686 4 1 -0.000010641 0.000002215 -0.000003103 5 6 0.000005307 0.000005871 0.000000694 6 6 0.000001494 0.000008136 -0.000012128 7 1 -0.000006704 -0.000009171 0.000010149 8 1 0.000003874 0.000003921 0.000014918 9 6 0.000008171 0.000013881 0.000008535 10 1 -0.000006495 -0.000002856 -0.000015137 11 6 -0.000008031 0.000000364 -0.000000188 12 1 -0.000001919 -0.000007972 0.000003714 13 1 0.000008345 0.000005116 0.000010378 14 1 0.000005333 0.000000577 -0.000007301 15 6 0.000008746 0.000002695 0.000001200 16 1 0.000001036 0.000010034 0.000011786 17 1 0.000000643 -0.000006060 0.000007122 18 1 -0.000005983 0.000001936 -0.000003078 19 8 -0.000012015 -0.000051894 0.000000323 20 8 0.000006482 0.000027101 -0.000019288 21 8 0.000012060 -0.000001006 -0.000011667 22 8 -0.000040450 0.000010916 0.000015790 23 1 0.000028698 -0.000013903 -0.000016906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051894 RMS 0.000012244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034445 RMS 0.000008067 Search for a local minimum. Step number 9 out of a maximum of 123 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 9 DE= -8.49D-08 DEPred=-1.00D-07 R= 8.47D-01 Trust test= 8.47D-01 RLast= 5.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.00319 0.00362 0.00388 0.00401 Eigenvalues --- 0.00654 0.00751 0.01200 0.03393 0.03861 Eigenvalues --- 0.04356 0.04656 0.04803 0.05432 0.05570 Eigenvalues --- 0.05594 0.05703 0.05738 0.05770 0.06529 Eigenvalues --- 0.07542 0.08229 0.09007 0.12372 0.15722 Eigenvalues --- 0.15941 0.15994 0.16000 0.16000 0.16005 Eigenvalues --- 0.16015 0.16074 0.16110 0.16786 0.16977 Eigenvalues --- 0.17379 0.19174 0.20649 0.25011 0.26284 Eigenvalues --- 0.28851 0.28901 0.29526 0.29998 0.31321 Eigenvalues --- 0.32703 0.33670 0.34019 0.34114 0.34160 Eigenvalues --- 0.34176 0.34192 0.34215 0.34228 0.34261 Eigenvalues --- 0.34487 0.35095 0.35342 0.36068 0.38350 Eigenvalues --- 0.44299 0.52265 0.58426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19593479D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89106 0.10002 0.00490 0.00924 -0.00522 Iteration 1 RMS(Cart)= 0.00018525 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00001 0.00000 0.00002 0.00003 2.05363 R2 2.05780 0.00001 0.00001 0.00000 0.00002 2.05781 R3 2.05897 0.00001 0.00001 0.00002 0.00002 2.05900 R4 2.86720 0.00000 -0.00001 0.00002 0.00001 2.86721 R5 2.88458 0.00000 0.00001 -0.00001 0.00000 2.88458 R6 2.87131 0.00001 0.00000 0.00002 0.00002 2.87133 R7 2.80532 0.00003 0.00002 0.00004 0.00007 2.80538 R8 2.06003 0.00001 0.00001 0.00002 0.00003 2.06006 R9 2.06068 0.00001 0.00001 0.00002 0.00003 2.06071 R10 2.88259 0.00001 0.00001 0.00001 0.00001 2.88260 R11 2.06430 0.00002 0.00000 0.00004 0.00004 2.06434 R12 2.87097 0.00001 0.00001 0.00000 0.00001 2.87098 R13 2.70115 0.00000 0.00000 0.00001 0.00000 2.70116 R14 2.05850 0.00001 0.00001 0.00001 0.00002 2.05852 R15 2.06002 0.00001 0.00001 0.00002 0.00003 2.06005 R16 2.05935 0.00001 0.00001 0.00001 0.00002 2.05936 R17 2.05912 0.00001 0.00001 0.00002 0.00003 2.05915 R18 2.05678 0.00001 0.00001 0.00001 0.00002 2.05680 R19 2.05878 0.00001 0.00001 0.00001 0.00001 2.05879 R20 2.45221 -0.00003 0.00002 -0.00008 -0.00006 2.45215 R21 2.69499 0.00000 0.00000 -0.00001 -0.00001 2.69498 R22 1.81761 0.00003 0.00002 0.00002 0.00004 1.81765 A1 1.87991 0.00000 0.00000 -0.00001 -0.00001 1.87991 A2 1.90424 0.00000 0.00002 -0.00004 -0.00002 1.90422 A3 1.94613 -0.00001 0.00000 -0.00004 -0.00004 1.94608 A4 1.89978 0.00000 0.00000 0.00003 0.00003 1.89980 A5 1.91024 0.00000 -0.00001 0.00003 0.00003 1.91027 A6 1.92254 0.00000 -0.00001 0.00002 0.00001 1.92255 A7 2.00160 0.00001 0.00001 0.00000 0.00001 2.00161 A8 1.94917 0.00000 -0.00001 0.00000 -0.00001 1.94915 A9 1.79713 0.00000 0.00000 -0.00002 -0.00002 1.79710 A10 1.92943 -0.00001 -0.00001 -0.00002 -0.00003 1.92941 A11 1.89439 0.00000 0.00001 -0.00002 -0.00001 1.89439 A12 1.88336 0.00001 0.00000 0.00007 0.00007 1.88343 A13 1.87390 0.00000 -0.00001 -0.00004 -0.00005 1.87384 A14 1.89044 0.00000 0.00000 0.00004 0.00005 1.89049 A15 2.04312 0.00000 0.00001 -0.00004 -0.00002 2.04310 A16 1.86578 0.00000 0.00001 -0.00005 -0.00005 1.86573 A17 1.88693 0.00000 -0.00002 0.00004 0.00002 1.88695 A18 1.89625 0.00000 0.00001 0.00004 0.00005 1.89630 A19 1.91769 0.00000 0.00000 0.00000 -0.00001 1.91768 A20 1.95240 -0.00001 -0.00002 0.00002 0.00000 1.95240 A21 1.96853 0.00001 0.00003 -0.00002 0.00001 1.96854 A22 1.90799 0.00000 0.00000 0.00002 0.00002 1.90801 A23 1.75855 0.00000 0.00001 -0.00003 -0.00003 1.75852 A24 1.94862 0.00000 -0.00001 0.00001 0.00000 1.94861 A25 1.91911 0.00000 0.00001 0.00001 0.00002 1.91913 A26 1.93729 0.00000 0.00000 0.00002 0.00002 1.93731 A27 1.92670 0.00000 -0.00001 -0.00002 -0.00003 1.92668 A28 1.88613 0.00000 0.00000 0.00001 0.00000 1.88613 A29 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 A30 1.90309 0.00000 0.00000 -0.00001 -0.00001 1.90308 A31 1.90905 0.00001 0.00001 0.00002 0.00003 1.90909 A32 1.93354 0.00000 -0.00002 0.00003 0.00001 1.93355 A33 1.92888 0.00000 0.00000 -0.00002 -0.00002 1.92886 A34 1.89800 0.00000 0.00000 -0.00002 -0.00001 1.89798 A35 1.89294 0.00000 0.00000 -0.00001 -0.00001 1.89293 A36 1.90071 0.00000 0.00000 -0.00001 0.00000 1.90071 A37 1.98032 0.00002 0.00000 0.00005 0.00006 1.98038 A38 1.90690 -0.00002 -0.00001 -0.00005 -0.00005 1.90684 A39 1.77079 -0.00002 -0.00003 -0.00009 -0.00011 1.77068 D1 1.07729 0.00000 -0.00009 0.00035 0.00026 1.07755 D2 -2.99360 0.00000 -0.00011 0.00032 0.00021 -2.99339 D3 -0.97708 0.00000 -0.00011 0.00039 0.00028 -0.97681 D4 -1.00090 0.00000 -0.00009 0.00037 0.00028 -1.00062 D5 1.21140 0.00000 -0.00010 0.00033 0.00023 1.21163 D6 -3.05527 0.00000 -0.00010 0.00040 0.00030 -3.05497 D7 -3.08903 0.00000 -0.00007 0.00029 0.00022 -3.08882 D8 -0.87673 0.00000 -0.00009 0.00026 0.00017 -0.87656 D9 1.13978 0.00000 -0.00009 0.00033 0.00024 1.14002 D10 -3.09483 0.00000 -0.00014 0.00019 0.00005 -3.09478 D11 1.17928 0.00000 -0.00014 0.00025 0.00011 1.17939 D12 -0.97066 0.00000 -0.00016 0.00019 0.00003 -0.97063 D13 0.96595 0.00000 -0.00012 0.00021 0.00009 0.96605 D14 -1.04312 0.00001 -0.00012 0.00027 0.00015 -1.04297 D15 3.09013 0.00000 -0.00015 0.00021 0.00006 3.09019 D16 -1.09650 0.00000 -0.00012 0.00015 0.00002 -1.09648 D17 -3.10557 0.00000 -0.00013 0.00021 0.00008 -3.10549 D18 1.02767 0.00000 -0.00015 0.00015 0.00000 1.02767 D19 -1.12162 0.00000 -0.00007 0.00034 0.00027 -1.12135 D20 3.06957 0.00000 -0.00007 0.00033 0.00026 3.06982 D21 0.96125 0.00000 -0.00006 0.00033 0.00026 0.96152 D22 1.12936 0.00000 -0.00008 0.00032 0.00024 1.12961 D23 -0.96264 0.00000 -0.00008 0.00031 0.00023 -0.96240 D24 -3.07095 0.00000 -0.00007 0.00031 0.00024 -3.07071 D25 -3.08464 0.00000 -0.00007 0.00033 0.00026 -3.08438 D26 1.10655 0.00000 -0.00007 0.00032 0.00025 1.10680 D27 -1.00176 0.00000 -0.00006 0.00032 0.00026 -1.00151 D28 3.13953 0.00000 -0.00018 0.00017 0.00000 3.13952 D29 1.01104 0.00000 -0.00019 0.00020 0.00000 1.01105 D30 -1.08041 0.00000 -0.00019 0.00019 0.00000 -1.08040 D31 -0.67885 0.00000 -0.00002 0.00022 0.00020 -0.67864 D32 -2.80133 0.00000 0.00000 0.00018 0.00018 -2.80115 D33 1.26790 0.00000 0.00001 0.00017 0.00017 1.26807 D34 1.43853 0.00000 -0.00004 0.00017 0.00014 1.43866 D35 -0.68395 0.00000 -0.00002 0.00013 0.00011 -0.68384 D36 -2.89791 0.00000 -0.00001 0.00012 0.00011 -2.89780 D37 -2.82580 0.00000 -0.00004 0.00015 0.00011 -2.82569 D38 1.33490 0.00000 -0.00002 0.00011 0.00009 1.33499 D39 -0.87906 0.00000 -0.00002 0.00010 0.00009 -0.87897 D40 1.12801 0.00000 -0.00001 -0.00014 -0.00015 1.12785 D41 -0.95808 0.00000 -0.00001 -0.00017 -0.00018 -0.95826 D42 -3.07042 0.00000 -0.00001 -0.00015 -0.00016 -3.07058 D43 -1.00005 0.00000 0.00001 -0.00017 -0.00016 -1.00021 D44 -3.08614 0.00000 0.00001 -0.00020 -0.00019 -3.08633 D45 1.08470 0.00000 0.00001 -0.00018 -0.00017 1.08454 D46 -2.93049 0.00000 0.00001 -0.00015 -0.00014 -2.93063 D47 1.26661 0.00000 0.00001 -0.00017 -0.00017 1.26644 D48 -0.84573 0.00000 0.00001 -0.00016 -0.00015 -0.84588 D49 1.06541 0.00000 -0.00002 0.00015 0.00013 1.06554 D50 3.10877 0.00000 -0.00001 0.00012 0.00011 3.10889 D51 -1.15056 0.00000 -0.00001 0.00013 0.00012 -1.15044 D52 1.86678 0.00000 -0.00003 0.00019 0.00016 1.86694 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-1.266233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5265 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5254 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5192 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4294 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0898 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4261 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7111 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1048 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5049 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8491 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.449 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1532 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6833 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6792 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.9677 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5484 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5408 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9085 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3663 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3141 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.062 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9015 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1131 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6472 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8753 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.8645 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.7884 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.3195 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.7576 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6475 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9569 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9985 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.392 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.067 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3135 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0388 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3807 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7835 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5167 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7471 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4574 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9026 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.464 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2571 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 61.724 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -171.5205 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.9828 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.3473 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.4082 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -175.0542 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -176.9885 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -50.2331 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.3046 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -177.3209 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 67.5678 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -55.6147 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 55.3451 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -59.7661 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 177.0514 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.8249 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.9361 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 58.8814 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.2641 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.8732 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.0758 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.7077 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.155 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.9525 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.7367 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.4006 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.3968 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.8816 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 57.9286 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.9027 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -38.895 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -160.5041 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 72.6455 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 82.4216 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -39.1875 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -166.038 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -161.9067 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 76.4842 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -50.3662 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.6302 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.894 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.9223 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.2985 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.8227 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.149 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -167.9045 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 72.5713 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -48.457 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 61.0434 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 178.1196 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.9224 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) 106.9587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.294256 1.459979 -1.551791 2 6 0 -0.925441 1.669917 -0.692435 3 1 0 -0.411346 2.405457 -0.075608 4 1 0 -1.867085 2.096046 -1.037201 5 6 0 -1.186165 0.418628 0.125106 6 6 0 0.062849 -0.224531 0.722078 7 1 0 -0.253188 -1.130862 1.238846 8 1 0 0.465918 0.448231 1.479734 9 6 0 1.182104 -0.596060 -0.245432 10 1 0 0.757085 -0.991485 -1.170794 11 6 0 2.128721 -1.623217 0.352051 12 1 0 1.600261 -2.560092 0.524079 13 1 0 2.526362 -1.279092 1.306940 14 1 0 2.957168 -1.817397 -0.328789 15 6 0 -2.229110 0.659863 1.203411 16 1 0 -1.848147 1.388570 1.918371 17 1 0 -2.457806 -0.263147 1.732908 18 1 0 -3.146502 1.052587 0.766282 19 8 0 -1.767629 -0.515341 -0.871573 20 8 0 -2.070294 -1.676162 -0.376803 21 8 0 1.886523 0.544532 -0.741413 22 8 0 2.489189 1.236491 0.350291 23 1 0 3.417103 1.014640 0.228279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086720 0.000000 3 H 1.756916 1.088940 0.000000 4 H 1.772901 1.089561 1.771884 0.000000 5 C 2.166079 1.517258 2.141990 2.151357 0.000000 6 C 2.852294 2.562518 2.788907 3.493535 1.526455 7 H 3.808123 3.467871 3.776024 4.265910 2.124096 8 H 3.285063 2.854245 2.649418 3.806988 2.136649 9 C 2.848422 3.126693 3.402504 4.143898 2.602996 10 H 2.694467 3.184773 3.755513 4.054253 2.728369 11 C 4.359074 4.611245 4.781741 5.632885 3.899884 12 H 4.905038 5.074648 5.390999 6.011631 4.098307 13 H 4.861146 4.960755 4.910954 6.015723 4.249922 14 H 4.775844 5.231467 5.407725 6.252224 4.730014 15 C 3.460489 2.512766 2.826173 2.685893 1.519431 16 H 3.802854 2.783316 2.659776 3.039125 2.143550 17 H 4.294107 3.459359 3.818400 3.686223 2.160305 18 H 3.697937 2.728015 3.165457 2.445048 2.157761 19 O 2.556445 2.348770 3.317247 2.618523 1.484509 20 O 3.790816 3.550571 4.416157 3.834966 2.328463 21 O 2.500110 3.029196 3.030931 4.072378 3.195015 22 O 3.378673 3.596503 3.156101 4.651999 3.771980 23 H 4.140188 4.487180 4.084573 5.540173 4.642838 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 H 1.090466 1.751764 0.000000 9 C 1.525399 2.132876 2.140016 0.000000 10 H 2.157116 2.616571 3.030324 1.092381 0.000000 11 C 2.522116 2.588882 2.885737 1.519249 2.144651 12 H 2.803156 2.447216 3.354105 2.150448 2.458469 13 H 2.742819 2.784333 2.694241 2.164121 3.058141 14 H 3.466789 3.638021 3.822324 2.156261 2.496291 15 C 2.503380 2.666875 2.717410 3.913167 4.157062 16 H 2.772204 3.058298 2.536047 4.219387 4.689866 17 H 2.716057 2.420200 3.019655 4.156153 4.392891 18 H 3.454406 3.655411 3.731466 4.741143 4.813366 19 O 2.444370 2.669506 3.383171 3.016537 2.586586 20 O 2.804473 2.491896 3.793698 3.429573 3.015506 21 O 2.461515 3.362550 2.638350 1.429390 1.954315 22 O 2.856561 3.730218 2.447575 2.328434 3.205895 23 H 3.609765 4.369835 3.255219 2.795349 3.613535 11 12 13 14 15 11 C 0.000000 12 H 1.089312 0.000000 13 H 1.090116 1.763943 0.000000 14 H 1.089759 1.766403 1.775099 0.000000 15 C 4.992790 5.049127 5.136612 5.948272 0.000000 16 H 5.228737 5.424712 5.160096 6.198307 1.089640 17 H 4.979235 4.817170 5.104461 5.999019 1.088401 18 H 5.929544 5.970081 6.157144 6.833065 1.089459 19 O 4.231570 4.179896 4.875201 4.930889 2.428915 20 O 4.262130 3.881480 4.911405 5.029674 2.824768 21 O 2.439971 3.364834 2.816159 2.625880 4.553469 22 O 2.882338 3.903133 2.691602 3.163288 4.829354 23 H 2.938287 4.020836 2.686659 2.922721 5.740772 16 17 18 19 20 16 H 0.000000 17 H 1.770382 0.000000 18 H 1.768027 1.771955 0.000000 19 O 3.378631 2.706153 2.653725 0.000000 20 O 3.835330 2.568590 3.148165 1.297655 0.000000 21 O 4.662040 5.064367 5.278504 3.806980 4.552013 22 O 4.614595 5.351010 5.654015 4.762601 5.459038 23 H 5.542480 6.197677 6.585726 5.516516 6.141503 21 22 23 21 O 0.000000 22 O 1.426125 0.000000 23 H 1.871891 0.961836 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.277332 -1.455237 -1.563646 2 6 0 0.906689 -1.673644 -0.705060 3 1 0 0.385129 -2.404966 -0.089485 4 1 0 1.843583 -2.109024 -1.051204 5 6 0 1.181091 -0.426892 0.114932 6 6 0 -0.060724 0.228245 0.713894 7 1 0 0.265175 1.130097 1.232369 8 1 0 -0.470526 -0.441774 1.470368 9 6 0 -1.176464 0.613637 -0.252254 10 1 0 -0.747741 1.006449 -1.177020 11 6 0 -2.111823 1.649538 0.347854 12 1 0 -1.573364 2.580394 0.521541 13 1 0 -2.512610 1.307671 1.302239 14 1 0 -2.938508 1.853911 -0.332145 15 6 0 2.221963 -0.681418 1.192184 16 1 0 1.833650 -1.407524 1.905835 17 1 0 2.460710 0.238013 1.723469 18 1 0 3.134915 -1.082946 0.753758 19 8 0 1.771929 0.502921 -0.880119 20 8 0 2.087147 1.659436 -0.383108 21 8 0 -1.893199 -0.518385 -0.750223 22 8 0 -2.502621 -1.206174 0.340366 23 1 0 -3.428189 -0.974236 0.219303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477352 0.8976889 0.7512713 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36570 -19.31680 -19.31630 -19.31559 -10.36151 Alpha occ. eigenvalues -- -10.34925 -10.29156 -10.28392 -10.28391 -10.27921 Alpha occ. eigenvalues -- -1.30209 -1.24058 -1.02608 -0.99023 -0.89285 Alpha occ. eigenvalues -- -0.86229 -0.80089 -0.79958 -0.70720 -0.67618 Alpha occ. eigenvalues -- -0.62420 -0.60897 -0.59590 -0.58236 -0.57244 Alpha occ. eigenvalues -- -0.56013 -0.53089 -0.52553 -0.49802 -0.49077 Alpha occ. eigenvalues -- -0.47815 -0.47673 -0.47469 -0.46331 -0.43932 Alpha occ. eigenvalues -- -0.43787 -0.42414 -0.39228 -0.36322 -0.35936 Alpha occ. eigenvalues -- -0.35515 Alpha virt. eigenvalues -- 0.02682 0.03388 0.03841 0.04096 0.05164 Alpha virt. eigenvalues -- 0.05418 0.05552 0.06001 0.06668 0.07517 Alpha virt. eigenvalues -- 0.07719 0.08287 0.08456 0.09775 0.10032 Alpha virt. eigenvalues -- 0.10752 0.11518 0.11724 0.12382 0.12530 Alpha virt. eigenvalues -- 0.12661 0.13242 0.13535 0.13791 0.14038 Alpha virt. eigenvalues -- 0.14467 0.14962 0.15181 0.15452 0.16280 Alpha virt. eigenvalues -- 0.16859 0.17199 0.17692 0.18210 0.18389 Alpha virt. eigenvalues -- 0.18790 0.18968 0.20149 0.20574 0.20761 Alpha virt. eigenvalues -- 0.21368 0.22276 0.22709 0.22798 0.23623 Alpha virt. eigenvalues -- 0.23880 0.24282 0.24396 0.24840 0.25359 Alpha virt. eigenvalues -- 0.25517 0.25984 0.26976 0.27532 0.28085 Alpha virt. eigenvalues -- 0.28417 0.28759 0.28939 0.29214 0.30185 Alpha virt. eigenvalues -- 0.30359 0.30388 0.30715 0.31282 0.31872 Alpha virt. eigenvalues -- 0.32875 0.33284 0.33996 0.34240 0.34475 Alpha virt. eigenvalues -- 0.35042 0.35431 0.36175 0.36417 0.36998 Alpha virt. eigenvalues -- 0.37240 0.37565 0.37858 0.38138 0.38574 Alpha virt. eigenvalues -- 0.39325 0.39590 0.39742 0.40084 0.40650 Alpha virt. eigenvalues -- 0.41099 0.41527 0.41903 0.42468 0.42714 Alpha virt. eigenvalues -- 0.42881 0.43544 0.44074 0.44481 0.44989 Alpha virt. eigenvalues -- 0.45505 0.46040 0.46122 0.47018 0.47562 Alpha virt. eigenvalues -- 0.47671 0.48236 0.48573 0.49043 0.49413 Alpha virt. eigenvalues -- 0.49996 0.50183 0.50531 0.50926 0.51800 Alpha virt. eigenvalues -- 0.52151 0.52559 0.52786 0.53394 0.54463 Alpha virt. eigenvalues -- 0.54754 0.55108 0.55397 0.55860 0.56448 Alpha virt. eigenvalues -- 0.56569 0.57295 0.57384 0.58400 0.59111 Alpha virt. eigenvalues -- 0.59542 0.60195 0.60422 0.60956 0.61774 Alpha virt. eigenvalues -- 0.62446 0.62880 0.63092 0.63692 0.64979 Alpha virt. eigenvalues -- 0.65711 0.66123 0.66709 0.67032 0.68647 Alpha virt. eigenvalues -- 0.68826 0.69346 0.69752 0.70635 0.71397 Alpha virt. eigenvalues -- 0.72134 0.72918 0.73558 0.74244 0.74560 Alpha virt. eigenvalues -- 0.75752 0.76286 0.76691 0.77151 0.77484 Alpha virt. eigenvalues -- 0.78570 0.79101 0.79569 0.79959 0.80593 Alpha virt. eigenvalues -- 0.81169 0.82019 0.82406 0.82640 0.83276 Alpha virt. eigenvalues -- 0.83795 0.84239 0.84468 0.85129 0.86428 Alpha virt. eigenvalues -- 0.87577 0.87718 0.87915 0.88474 0.88843 Alpha virt. eigenvalues -- 0.89177 0.90020 0.90414 0.90983 0.91863 Alpha virt. eigenvalues -- 0.92133 0.92432 0.93009 0.93189 0.94193 Alpha virt. eigenvalues -- 0.94936 0.95397 0.95756 0.96625 0.96840 Alpha virt. eigenvalues -- 0.97458 0.97932 0.98512 0.98822 0.99311 Alpha virt. eigenvalues -- 1.00536 1.01022 1.01668 1.01883 1.02294 Alpha virt. eigenvalues -- 1.02985 1.03676 1.04654 1.04952 1.05581 Alpha virt. eigenvalues -- 1.06830 1.07288 1.07501 1.08088 1.08315 Alpha virt. eigenvalues -- 1.09308 1.09547 1.10073 1.10656 1.11030 Alpha virt. eigenvalues -- 1.11547 1.12642 1.13437 1.13620 1.14828 Alpha virt. eigenvalues -- 1.15204 1.15656 1.16076 1.17247 1.17416 Alpha virt. eigenvalues -- 1.18065 1.18826 1.20057 1.20658 1.20970 Alpha virt. eigenvalues -- 1.22433 1.22662 1.23172 1.24337 1.24750 Alpha virt. eigenvalues -- 1.25063 1.25698 1.26323 1.27951 1.28989 Alpha virt. eigenvalues -- 1.29552 1.30026 1.30494 1.30780 1.31856 Alpha virt. eigenvalues -- 1.32530 1.33702 1.34256 1.34542 1.35319 Alpha virt. eigenvalues -- 1.35605 1.36581 1.37128 1.37308 1.37907 Alpha virt. eigenvalues -- 1.39056 1.39786 1.40618 1.41163 1.42567 Alpha virt. eigenvalues -- 1.43332 1.44282 1.44715 1.45482 1.45865 Alpha virt. eigenvalues -- 1.46673 1.47013 1.47958 1.48890 1.49928 Alpha virt. eigenvalues -- 1.50437 1.51057 1.51340 1.51604 1.52262 Alpha virt. eigenvalues -- 1.53389 1.54189 1.55695 1.55916 1.56646 Alpha virt. eigenvalues -- 1.57263 1.57305 1.58189 1.58727 1.58849 Alpha virt. eigenvalues -- 1.59723 1.60438 1.61785 1.62294 1.63026 Alpha virt. eigenvalues -- 1.63289 1.63764 1.64013 1.64414 1.65323 Alpha virt. eigenvalues -- 1.66061 1.66171 1.67531 1.67851 1.68682 Alpha virt. eigenvalues -- 1.69389 1.70110 1.71693 1.72148 1.72334 Alpha virt. eigenvalues -- 1.73117 1.73581 1.74321 1.75160 1.75252 Alpha virt. eigenvalues -- 1.76691 1.77318 1.78232 1.78618 1.79101 Alpha virt. eigenvalues -- 1.79708 1.80712 1.81427 1.81553 1.82206 Alpha virt. eigenvalues -- 1.82988 1.84030 1.86146 1.86608 1.86974 Alpha virt. eigenvalues -- 1.87079 1.87838 1.88740 1.90011 1.90756 Alpha virt. eigenvalues -- 1.91625 1.92566 1.92903 1.93825 1.94233 Alpha virt. eigenvalues -- 1.95878 1.96457 1.97529 1.97951 1.98925 Alpha virt. eigenvalues -- 1.99102 1.99933 2.01737 2.02422 2.03095 Alpha virt. eigenvalues -- 2.04059 2.04792 2.05212 2.06543 2.06715 Alpha virt. eigenvalues -- 2.08298 2.08579 2.10649 2.10983 2.12289 Alpha virt. eigenvalues -- 2.12577 2.13527 2.14382 2.14928 2.15771 Alpha virt. eigenvalues -- 2.16813 2.18446 2.19062 2.19718 2.20421 Alpha virt. eigenvalues -- 2.20883 2.22165 2.22537 2.23446 2.25125 Alpha virt. eigenvalues -- 2.26399 2.26875 2.27215 2.27822 2.28768 Alpha virt. eigenvalues -- 2.30229 2.31469 2.32268 2.33066 2.33683 Alpha virt. eigenvalues -- 2.34700 2.35848 2.36434 2.36900 2.37738 Alpha virt. eigenvalues -- 2.38844 2.40740 2.43071 2.43381 2.44801 Alpha virt. eigenvalues -- 2.46123 2.47493 2.49012 2.49922 2.50801 Alpha virt. eigenvalues -- 2.51399 2.52732 2.54573 2.56309 2.57058 Alpha virt. eigenvalues -- 2.58216 2.60861 2.61206 2.61972 2.65327 Alpha virt. eigenvalues -- 2.67896 2.68800 2.70342 2.71142 2.71521 Alpha virt. eigenvalues -- 2.73316 2.74774 2.75908 2.77731 2.78905 Alpha virt. eigenvalues -- 2.80821 2.82218 2.84309 2.87034 2.88248 Alpha virt. eigenvalues -- 2.89938 2.90978 2.92621 2.94126 2.98413 Alpha virt. eigenvalues -- 2.98884 3.02481 3.04925 3.05118 3.06019 Alpha virt. eigenvalues -- 3.07954 3.09180 3.11915 3.14380 3.15886 Alpha virt. eigenvalues -- 3.17810 3.18931 3.22542 3.22937 3.23495 Alpha virt. eigenvalues -- 3.25375 3.26988 3.28924 3.29465 3.31997 Alpha virt. eigenvalues -- 3.33951 3.35490 3.36541 3.36701 3.38261 Alpha virt. eigenvalues -- 3.39960 3.41080 3.42572 3.44566 3.45050 Alpha virt. eigenvalues -- 3.45559 3.46732 3.47259 3.49094 3.50035 Alpha virt. eigenvalues -- 3.50827 3.52544 3.52851 3.53906 3.54621 Alpha virt. eigenvalues -- 3.57192 3.58411 3.58766 3.59678 3.61090 Alpha virt. eigenvalues -- 3.62202 3.62641 3.64011 3.64922 3.66111 Alpha virt. eigenvalues -- 3.66581 3.67821 3.70059 3.70400 3.70880 Alpha virt. eigenvalues -- 3.71297 3.72639 3.73951 3.74776 3.75741 Alpha virt. eigenvalues -- 3.76498 3.77571 3.78419 3.78772 3.80217 Alpha virt. eigenvalues -- 3.81214 3.82386 3.85428 3.85662 3.86678 Alpha virt. eigenvalues -- 3.88365 3.88531 3.89635 3.91173 3.92822 Alpha virt. eigenvalues -- 3.93857 3.94344 3.95363 3.96960 3.98048 Alpha virt. eigenvalues -- 3.98446 4.00083 4.01279 4.02485 4.03680 Alpha virt. eigenvalues -- 4.04007 4.05111 4.06629 4.07029 4.07859 Alpha virt. eigenvalues -- 4.08423 4.08738 4.10731 4.12077 4.12852 Alpha virt. eigenvalues -- 4.13918 4.15842 4.18048 4.19021 4.19768 Alpha virt. eigenvalues -- 4.21365 4.22528 4.22920 4.23217 4.24834 Alpha virt. eigenvalues -- 4.26430 4.28558 4.31248 4.31757 4.34153 Alpha virt. eigenvalues -- 4.35324 4.35994 4.36872 4.38960 4.40607 Alpha virt. eigenvalues -- 4.42055 4.42842 4.44032 4.44595 4.46367 Alpha virt. eigenvalues -- 4.48241 4.48879 4.50902 4.52149 4.52438 Alpha virt. eigenvalues -- 4.53369 4.54606 4.56441 4.56813 4.58665 Alpha virt. eigenvalues -- 4.59655 4.61487 4.62180 4.62503 4.63617 Alpha virt. eigenvalues -- 4.64990 4.66815 4.67680 4.69650 4.71423 Alpha virt. eigenvalues -- 4.71503 4.73525 4.74499 4.76962 4.78374 Alpha virt. eigenvalues -- 4.78754 4.79310 4.81828 4.83254 4.84263 Alpha virt. eigenvalues -- 4.84961 4.87934 4.89719 4.90363 4.91807 Alpha virt. eigenvalues -- 4.93571 4.95418 4.96834 4.98086 5.00424 Alpha virt. eigenvalues -- 5.01984 5.03749 5.04687 5.05483 5.06169 Alpha virt. eigenvalues -- 5.07564 5.09250 5.10173 5.12032 5.13397 Alpha virt. eigenvalues -- 5.13930 5.15254 5.17262 5.17544 5.18347 Alpha virt. eigenvalues -- 5.20192 5.21616 5.23300 5.23992 5.25489 Alpha virt. eigenvalues -- 5.26013 5.27601 5.27998 5.29396 5.33274 Alpha virt. eigenvalues -- 5.33896 5.34707 5.36305 5.38028 5.41245 Alpha virt. eigenvalues -- 5.41928 5.43571 5.45075 5.48940 5.50414 Alpha virt. eigenvalues -- 5.52225 5.54145 5.55185 5.57177 5.59550 Alpha virt. eigenvalues -- 5.60303 5.63224 5.65327 5.67103 5.70616 Alpha virt. eigenvalues -- 5.71416 5.72460 5.79609 5.82066 5.85899 Alpha virt. eigenvalues -- 5.86595 5.88849 5.90534 5.92261 5.93776 Alpha virt. eigenvalues -- 5.93994 5.96834 5.97883 6.00893 6.04682 Alpha virt. eigenvalues -- 6.05829 6.06721 6.08639 6.11486 6.12507 Alpha virt. eigenvalues -- 6.15597 6.22110 6.26201 6.28916 6.31588 Alpha virt. eigenvalues -- 6.33176 6.36086 6.38791 6.42000 6.43303 Alpha virt. eigenvalues -- 6.48684 6.51749 6.53769 6.56345 6.58185 Alpha virt. eigenvalues -- 6.60394 6.61814 6.62832 6.65751 6.67800 Alpha virt. eigenvalues -- 6.69079 6.69637 6.73659 6.73842 6.77143 Alpha virt. eigenvalues -- 6.80968 6.81400 6.82342 6.85888 6.88495 Alpha virt. eigenvalues -- 6.91801 6.93714 6.95005 6.99541 7.00978 Alpha virt. eigenvalues -- 7.02961 7.04171 7.08253 7.11203 7.12206 Alpha virt. eigenvalues -- 7.17225 7.21205 7.23288 7.28337 7.32632 Alpha virt. eigenvalues -- 7.35781 7.37189 7.45253 7.50829 7.52895 Alpha virt. eigenvalues -- 7.61385 7.75103 7.84753 7.86663 8.01879 Alpha virt. eigenvalues -- 8.22019 8.36030 8.41779 13.81967 15.33056 Alpha virt. eigenvalues -- 15.82445 16.01892 17.56028 17.86395 18.16046 Alpha virt. eigenvalues -- 18.33709 18.72680 19.83808 Beta occ. eigenvalues -- -19.35658 -19.31630 -19.31559 -19.30019 -10.36185 Beta occ. eigenvalues -- -10.34926 -10.29136 -10.28390 -10.28372 -10.27922 Beta occ. eigenvalues -- -1.27332 -1.24057 -1.02576 -0.96911 -0.88158 Beta occ. eigenvalues -- -0.85285 -0.79977 -0.79860 -0.70686 -0.66752 Beta occ. eigenvalues -- -0.61900 -0.60038 -0.58743 -0.56707 -0.56429 Beta occ. eigenvalues -- -0.54344 -0.52830 -0.50321 -0.49732 -0.48689 Beta occ. eigenvalues -- -0.47773 -0.47393 -0.46870 -0.45632 -0.43816 Beta occ. eigenvalues -- -0.43000 -0.41882 -0.39196 -0.35864 -0.34105 Beta virt. eigenvalues -- -0.02721 0.02688 0.03402 0.03841 0.04121 Beta virt. eigenvalues -- 0.05183 0.05423 0.05563 0.06008 0.06690 Beta virt. eigenvalues -- 0.07519 0.07767 0.08283 0.08474 0.09775 Beta virt. eigenvalues -- 0.10063 0.10771 0.11520 0.11789 0.12488 Beta virt. eigenvalues -- 0.12568 0.12670 0.13271 0.13576 0.13844 Beta virt. eigenvalues -- 0.14062 0.14467 0.14991 0.15206 0.15471 Beta virt. eigenvalues -- 0.16285 0.16903 0.17209 0.17797 0.18323 Beta virt. eigenvalues -- 0.18415 0.18863 0.19143 0.20241 0.20609 Beta virt. eigenvalues -- 0.20783 0.21482 0.22338 0.22798 0.23332 Beta virt. eigenvalues -- 0.23689 0.24055 0.24311 0.24428 0.24839 Beta virt. eigenvalues -- 0.25458 0.25611 0.25999 0.27180 0.27567 Beta virt. eigenvalues -- 0.28248 0.28465 0.28854 0.29128 0.29318 Beta virt. eigenvalues -- 0.30183 0.30395 0.30559 0.30785 0.31565 Beta virt. eigenvalues -- 0.32014 0.32905 0.33301 0.34010 0.34298 Beta virt. eigenvalues -- 0.34491 0.35084 0.35456 0.36193 0.36419 Beta virt. eigenvalues -- 0.37039 0.37241 0.37592 0.37882 0.38166 Beta virt. eigenvalues -- 0.38592 0.39343 0.39593 0.39761 0.40102 Beta virt. eigenvalues -- 0.40672 0.41144 0.41550 0.41915 0.42505 Beta virt. eigenvalues -- 0.42729 0.42902 0.43596 0.44150 0.44504 Beta virt. eigenvalues -- 0.45019 0.45536 0.46072 0.46129 0.47036 Beta virt. eigenvalues -- 0.47581 0.47674 0.48247 0.48593 0.49084 Beta virt. eigenvalues -- 0.49423 0.50017 0.50189 0.50589 0.50950 Beta virt. eigenvalues -- 0.51832 0.52198 0.52583 0.52810 0.53412 Beta virt. eigenvalues -- 0.54478 0.54756 0.55129 0.55409 0.55891 Beta virt. eigenvalues -- 0.56483 0.56610 0.57320 0.57471 0.58474 Beta virt. eigenvalues -- 0.59111 0.59554 0.60208 0.60442 0.60964 Beta virt. eigenvalues -- 0.61796 0.62449 0.62935 0.63105 0.63783 Beta virt. eigenvalues -- 0.64994 0.65775 0.66215 0.66732 0.67069 Beta virt. eigenvalues -- 0.68658 0.68864 0.69385 0.69798 0.70650 Beta virt. eigenvalues -- 0.71462 0.72270 0.72961 0.73902 0.74262 Beta virt. eigenvalues -- 0.74689 0.75807 0.76322 0.76785 0.77188 Beta virt. eigenvalues -- 0.77595 0.78601 0.79112 0.79613 0.79969 Beta virt. eigenvalues -- 0.80799 0.81233 0.82029 0.82542 0.82721 Beta virt. eigenvalues -- 0.83351 0.83856 0.84248 0.84518 0.85198 Beta virt. eigenvalues -- 0.86497 0.87588 0.87737 0.88028 0.88535 Beta virt. eigenvalues -- 0.88908 0.89218 0.90121 0.90493 0.91030 Beta virt. eigenvalues -- 0.91890 0.92176 0.92471 0.93042 0.93290 Beta virt. eigenvalues -- 0.94224 0.94994 0.95469 0.95820 0.96673 Beta virt. eigenvalues -- 0.96885 0.97625 0.98010 0.98571 0.98909 Beta virt. eigenvalues -- 0.99368 1.00636 1.01093 1.01691 1.01912 Beta virt. eigenvalues -- 1.02349 1.03005 1.03785 1.04698 1.04991 Beta virt. eigenvalues -- 1.05629 1.06860 1.07321 1.07544 1.08190 Beta virt. eigenvalues -- 1.08360 1.09336 1.09566 1.10101 1.10670 Beta virt. eigenvalues -- 1.11065 1.11615 1.12716 1.13468 1.13681 Beta virt. eigenvalues -- 1.14859 1.15241 1.15674 1.16124 1.17362 Beta virt. eigenvalues -- 1.17425 1.18095 1.18917 1.20126 1.20697 Beta virt. eigenvalues -- 1.21004 1.22492 1.22743 1.23220 1.24387 Beta virt. eigenvalues -- 1.24804 1.25156 1.25745 1.26314 1.28054 Beta virt. eigenvalues -- 1.28993 1.29574 1.30049 1.30571 1.30799 Beta virt. eigenvalues -- 1.31912 1.32550 1.33751 1.34338 1.34577 Beta virt. eigenvalues -- 1.35359 1.35643 1.36701 1.37191 1.37336 Beta virt. eigenvalues -- 1.37965 1.39121 1.39808 1.40669 1.41192 Beta virt. eigenvalues -- 1.42620 1.43374 1.44374 1.44818 1.45537 Beta virt. eigenvalues -- 1.46063 1.46772 1.47110 1.48082 1.48917 Beta virt. eigenvalues -- 1.50019 1.50525 1.51155 1.51491 1.51791 Beta virt. eigenvalues -- 1.52381 1.53439 1.54257 1.55773 1.55981 Beta virt. eigenvalues -- 1.56713 1.57314 1.57354 1.58220 1.58735 Beta virt. eigenvalues -- 1.58885 1.59752 1.60508 1.61810 1.62345 Beta virt. eigenvalues -- 1.63061 1.63326 1.63789 1.64061 1.64591 Beta virt. eigenvalues -- 1.65413 1.66136 1.66282 1.67555 1.67892 Beta virt. eigenvalues -- 1.68715 1.69425 1.70193 1.71736 1.72247 Beta virt. eigenvalues -- 1.72510 1.73189 1.73621 1.74470 1.75218 Beta virt. eigenvalues -- 1.75273 1.76755 1.77361 1.78337 1.78693 Beta virt. eigenvalues -- 1.79158 1.79756 1.80758 1.81514 1.81657 Beta virt. eigenvalues -- 1.82265 1.83027 1.84103 1.86238 1.86691 Beta virt. eigenvalues -- 1.87034 1.87111 1.87880 1.88881 1.90191 Beta virt. eigenvalues -- 1.90871 1.91701 1.92627 1.92929 1.93975 Beta virt. eigenvalues -- 1.94364 1.95945 1.96515 1.97589 1.98039 Beta virt. eigenvalues -- 1.98978 1.99289 2.00059 2.01910 2.02597 Beta virt. eigenvalues -- 2.03254 2.04298 2.04987 2.05312 2.06727 Beta virt. eigenvalues -- 2.06843 2.08440 2.08718 2.10711 2.11156 Beta virt. eigenvalues -- 2.12520 2.12745 2.13640 2.14501 2.15014 Beta virt. eigenvalues -- 2.15946 2.17159 2.18811 2.19192 2.19968 Beta virt. eigenvalues -- 2.20573 2.20979 2.22323 2.22900 2.23705 Beta virt. eigenvalues -- 2.25392 2.26681 2.27264 2.27574 2.28124 Beta virt. eigenvalues -- 2.29451 2.30486 2.31737 2.32476 2.33371 Beta virt. eigenvalues -- 2.33741 2.34990 2.36168 2.36508 2.37203 Beta virt. eigenvalues -- 2.38135 2.39082 2.41010 2.43457 2.43822 Beta virt. eigenvalues -- 2.44911 2.46456 2.47580 2.49167 2.50238 Beta virt. eigenvalues -- 2.50874 2.51524 2.52892 2.54984 2.56570 Beta virt. eigenvalues -- 2.57491 2.58451 2.61036 2.61542 2.62193 Beta virt. eigenvalues -- 2.65548 2.68094 2.69302 2.70654 2.71507 Beta virt. eigenvalues -- 2.71846 2.73595 2.74937 2.76042 2.78210 Beta virt. eigenvalues -- 2.79086 2.80975 2.82252 2.84525 2.87117 Beta virt. eigenvalues -- 2.88370 2.90041 2.91075 2.92738 2.94536 Beta virt. eigenvalues -- 2.98646 2.99056 3.02711 3.05045 3.05404 Beta virt. eigenvalues -- 3.06270 3.08219 3.09349 3.12075 3.14482 Beta virt. eigenvalues -- 3.15968 3.18052 3.19223 3.22625 3.23060 Beta virt. eigenvalues -- 3.23596 3.25769 3.27141 3.28978 3.29550 Beta virt. eigenvalues -- 3.32817 3.34018 3.35630 3.36630 3.37046 Beta virt. eigenvalues -- 3.38591 3.40107 3.41202 3.42714 3.44644 Beta virt. eigenvalues -- 3.45216 3.45619 3.46813 3.47434 3.49215 Beta virt. eigenvalues -- 3.50172 3.50848 3.52621 3.53000 3.53957 Beta virt. eigenvalues -- 3.54673 3.57263 3.58454 3.58801 3.59722 Beta virt. eigenvalues -- 3.61146 3.62264 3.62733 3.64096 3.65080 Beta virt. eigenvalues -- 3.66197 3.66657 3.67880 3.70140 3.70463 Beta virt. eigenvalues -- 3.70927 3.71329 3.72659 3.74051 3.74849 Beta virt. eigenvalues -- 3.75792 3.76544 3.77622 3.78502 3.78836 Beta virt. eigenvalues -- 3.80303 3.81328 3.82409 3.85460 3.85698 Beta virt. eigenvalues -- 3.86729 3.88427 3.88583 3.89685 3.91266 Beta virt. eigenvalues -- 3.92933 3.93901 3.94398 3.95411 3.97005 Beta virt. eigenvalues -- 3.98127 3.98534 4.00122 4.01380 4.02548 Beta virt. eigenvalues -- 4.03765 4.04018 4.05169 4.06672 4.07085 Beta virt. eigenvalues -- 4.07906 4.08466 4.08764 4.10791 4.12128 Beta virt. eigenvalues -- 4.12917 4.13988 4.15881 4.18086 4.19138 Beta virt. eigenvalues -- 4.19845 4.21440 4.22564 4.22973 4.23349 Beta virt. eigenvalues -- 4.24935 4.26639 4.28691 4.31321 4.31790 Beta virt. eigenvalues -- 4.34249 4.35409 4.36107 4.36914 4.39012 Beta virt. eigenvalues -- 4.40729 4.42119 4.42998 4.44155 4.44794 Beta virt. eigenvalues -- 4.46482 4.48305 4.48954 4.51112 4.52357 Beta virt. eigenvalues -- 4.52603 4.53405 4.54691 4.56583 4.57164 Beta virt. eigenvalues -- 4.59005 4.59927 4.61566 4.62248 4.62863 Beta virt. eigenvalues -- 4.63687 4.65299 4.66895 4.67888 4.70252 Beta virt. eigenvalues -- 4.71525 4.71930 4.74054 4.75027 4.77214 Beta virt. eigenvalues -- 4.78416 4.78850 4.79347 4.82088 4.83734 Beta virt. eigenvalues -- 4.84878 4.85111 4.88101 4.90156 4.90586 Beta virt. eigenvalues -- 4.92235 4.93711 4.95488 4.97071 4.98183 Beta virt. eigenvalues -- 5.00652 5.02194 5.03802 5.04732 5.05537 Beta virt. eigenvalues -- 5.06310 5.07594 5.09275 5.10234 5.12168 Beta virt. eigenvalues -- 5.13463 5.14063 5.15509 5.17368 5.17591 Beta virt. eigenvalues -- 5.18399 5.20235 5.21643 5.23337 5.24067 Beta virt. eigenvalues -- 5.25524 5.26056 5.27662 5.28142 5.29453 Beta virt. eigenvalues -- 5.33314 5.34021 5.34784 5.36378 5.38078 Beta virt. eigenvalues -- 5.41291 5.41977 5.43619 5.45114 5.48976 Beta virt. eigenvalues -- 5.50447 5.52252 5.54172 5.55216 5.57297 Beta virt. eigenvalues -- 5.59564 5.60418 5.63283 5.65418 5.67145 Beta virt. eigenvalues -- 5.70742 5.71466 5.72495 5.80168 5.82349 Beta virt. eigenvalues -- 5.86088 5.86672 5.89055 5.90553 5.92420 Beta virt. eigenvalues -- 5.93836 5.94057 5.97121 5.98165 6.01089 Beta virt. eigenvalues -- 6.04972 6.06488 6.08437 6.08983 6.12424 Beta virt. eigenvalues -- 6.12710 6.15766 6.22245 6.27083 6.30794 Beta virt. eigenvalues -- 6.33127 6.35828 6.36239 6.39699 6.43406 Beta virt. eigenvalues -- 6.44327 6.48922 6.51938 6.55650 6.56914 Beta virt. eigenvalues -- 6.58463 6.60800 6.62757 6.64075 6.66527 Beta virt. eigenvalues -- 6.69143 6.69665 6.70837 6.74417 6.74868 Beta virt. eigenvalues -- 6.78709 6.81080 6.81976 6.82419 6.91029 Beta virt. eigenvalues -- 6.91999 6.92816 6.94050 6.96091 6.99697 Beta virt. eigenvalues -- 7.01217 7.04060 7.07644 7.09918 7.11349 Beta virt. eigenvalues -- 7.12438 7.17492 7.22965 7.26712 7.29505 Beta virt. eigenvalues -- 7.32831 7.36537 7.39295 7.46701 7.51756 Beta virt. eigenvalues -- 7.55246 7.61406 7.75108 7.85564 7.86979 Beta virt. eigenvalues -- 8.03185 8.22021 8.36190 8.42635 13.84671 Beta virt. eigenvalues -- 15.33069 15.82499 16.03232 17.56030 17.86386 Beta virt. eigenvalues -- 18.16076 18.33721 18.72685 19.83844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.442664 0.379509 -0.033121 -0.005414 -0.066790 -0.078472 2 C 0.379509 6.999679 0.407523 0.523036 -0.836830 -0.139005 3 H -0.033121 0.407523 0.386669 -0.001757 -0.048101 0.021090 4 H -0.005414 0.523036 -0.001757 0.440587 -0.162647 0.012405 5 C -0.066790 -0.836830 -0.048101 -0.162647 7.150691 -0.688772 6 C -0.078472 -0.139005 0.021090 0.012405 -0.688772 7.167507 7 H 0.001965 0.039246 0.010798 0.000427 -0.129903 0.232176 8 H 0.006893 0.025717 -0.010274 0.007911 -0.049858 0.228432 9 C 0.015387 -0.037756 -0.009089 -0.000541 0.221739 -0.356944 10 H -0.007118 -0.010106 -0.000203 -0.003948 0.106123 -0.173407 11 C -0.000253 0.007024 -0.000458 0.002184 -0.138717 0.124571 12 H 0.000163 0.000854 -0.000190 0.000201 -0.001922 -0.005262 13 H -0.000039 0.003501 -0.000016 0.000143 -0.005797 -0.024112 14 H 0.000529 0.000635 -0.000019 0.000002 -0.015584 0.015147 15 C 0.021628 -0.119068 -0.027680 -0.036776 -0.671481 0.128223 16 H 0.002829 -0.024755 -0.005452 -0.006632 -0.015967 -0.019326 17 H 0.001461 0.010086 -0.004096 0.001384 -0.071434 -0.019653 18 H -0.004381 -0.014640 0.001583 -0.009371 -0.055527 0.005700 19 O 0.044676 0.061224 -0.006720 0.032619 -0.402982 0.117914 20 O -0.004817 0.016685 0.001654 -0.003647 -0.064198 -0.049911 21 O -0.006605 -0.024939 -0.001036 -0.002063 0.027610 0.082700 22 O 0.005626 0.017927 -0.000367 0.002393 0.003373 -0.024968 23 H -0.000752 -0.002702 0.001131 -0.000289 -0.002073 0.021677 7 8 9 10 11 12 1 H 0.001965 0.006893 0.015387 -0.007118 -0.000253 0.000163 2 C 0.039246 0.025717 -0.037756 -0.010106 0.007024 0.000854 3 H 0.010798 -0.010274 -0.009089 -0.000203 -0.000458 -0.000190 4 H 0.000427 0.007911 -0.000541 -0.003948 0.002184 0.000201 5 C -0.129903 -0.049858 0.221739 0.106123 -0.138717 -0.001922 6 C 0.232176 0.228432 -0.356944 -0.173407 0.124571 -0.005262 7 H 1.010057 -0.215593 -0.079126 -0.010622 -0.043558 -0.016272 8 H -0.215593 0.722676 -0.050649 0.010262 -0.054069 0.001632 9 C -0.079126 -0.050649 6.239439 0.227922 -0.409019 -0.026528 10 H -0.010622 0.010262 0.227922 0.835438 -0.310405 -0.020436 11 C -0.043558 -0.054069 -0.409019 -0.310405 6.797534 0.492557 12 H -0.016272 0.001632 -0.026528 -0.020436 0.492557 0.377848 13 H -0.023743 -0.003903 -0.038739 0.007437 0.384445 -0.001451 14 H 0.010683 -0.009569 -0.046539 -0.051698 0.460851 0.005177 15 C -0.103705 -0.042310 -0.017586 -0.000460 -0.004600 0.000049 16 H 0.002860 -0.023948 0.007835 0.000364 0.000426 -0.000209 17 H -0.044329 0.005109 0.000377 0.001630 0.001183 0.000532 18 H -0.009701 -0.000599 0.000592 -0.001371 0.000962 0.000269 19 O -0.011200 0.011561 0.043430 -0.026747 0.009543 -0.000092 20 O -0.033414 0.019727 -0.002724 -0.001108 0.007909 0.003087 21 O -0.018432 0.023325 -0.330796 -0.014538 0.081193 -0.002236 22 O 0.042583 -0.064625 -0.098862 0.008075 -0.034414 -0.004908 23 H -0.001327 0.006124 0.000854 0.008258 -0.009322 -0.000377 13 14 15 16 17 18 1 H -0.000039 0.000529 0.021628 0.002829 0.001461 -0.004381 2 C 0.003501 0.000635 -0.119068 -0.024755 0.010086 -0.014640 3 H -0.000016 -0.000019 -0.027680 -0.005452 -0.004096 0.001583 4 H 0.000143 0.000002 -0.036776 -0.006632 0.001384 -0.009371 5 C -0.005797 -0.015584 -0.671481 -0.015967 -0.071434 -0.055527 6 C -0.024112 0.015147 0.128223 -0.019326 -0.019653 0.005700 7 H -0.023743 0.010683 -0.103705 0.002860 -0.044329 -0.009701 8 H -0.003903 -0.009569 -0.042310 -0.023948 0.005109 -0.000599 9 C -0.038739 -0.046539 -0.017586 0.007835 0.000377 0.000592 10 H 0.007437 -0.051698 -0.000460 0.000364 0.001630 -0.001371 11 C 0.384445 0.460851 -0.004600 0.000426 0.001183 0.000962 12 H -0.001451 0.005177 0.000049 -0.000209 0.000532 0.000269 13 H 0.414112 -0.025908 0.001242 0.000280 0.000186 0.000076 14 H -0.025908 0.396225 0.001193 0.000237 -0.000107 0.000038 15 C 0.001242 0.001193 7.052524 0.457825 0.462217 0.424921 16 H 0.000280 0.000237 0.457825 0.378546 0.007141 -0.008567 17 H 0.000186 -0.000107 0.462217 0.007141 0.382254 -0.006495 18 H 0.000076 0.000038 0.424921 -0.008567 -0.006495 0.428549 19 O -0.000008 0.001752 0.022520 -0.006557 0.011023 -0.022117 20 O 0.001246 -0.000309 0.008670 -0.005260 0.008143 0.009668 21 O 0.005371 0.003753 -0.005939 -0.001957 0.000132 0.000803 22 O 0.016114 -0.003112 -0.000537 0.001147 -0.000011 -0.000796 23 H 0.010681 -0.003458 -0.000101 -0.000334 -0.000072 0.000011 19 20 21 22 23 1 H 0.044676 -0.004817 -0.006605 0.005626 -0.000752 2 C 0.061224 0.016685 -0.024939 0.017927 -0.002702 3 H -0.006720 0.001654 -0.001036 -0.000367 0.001131 4 H 0.032619 -0.003647 -0.002063 0.002393 -0.000289 5 C -0.402982 -0.064198 0.027610 0.003373 -0.002073 6 C 0.117914 -0.049911 0.082700 -0.024968 0.021677 7 H -0.011200 -0.033414 -0.018432 0.042583 -0.001327 8 H 0.011561 0.019727 0.023325 -0.064625 0.006124 9 C 0.043430 -0.002724 -0.330796 -0.098862 0.000854 10 H -0.026747 -0.001108 -0.014538 0.008075 0.008258 11 C 0.009543 0.007909 0.081193 -0.034414 -0.009322 12 H -0.000092 0.003087 -0.002236 -0.004908 -0.000377 13 H -0.000008 0.001246 0.005371 0.016114 0.010681 14 H 0.001752 -0.000309 0.003753 -0.003112 -0.003458 15 C 0.022520 0.008670 -0.005939 -0.000537 -0.000101 16 H -0.006557 -0.005260 -0.001957 0.001147 -0.000334 17 H 0.011023 0.008143 0.000132 -0.000011 -0.000072 18 H -0.022117 0.009668 0.000803 -0.000796 0.000011 19 O 8.767093 -0.320085 -0.000317 -0.000694 0.000082 20 O -0.320085 8.863912 0.000730 0.000042 -0.000014 21 O -0.000317 0.000730 8.858572 -0.152814 0.010906 22 O -0.000694 0.000042 -0.152814 8.430727 0.154613 23 H 0.000082 -0.000014 0.010906 0.154613 0.678986 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001311 -0.008094 0.004250 -0.007006 0.017335 -0.004615 2 C -0.008094 0.022825 -0.001443 0.009757 -0.026881 -0.004646 3 H 0.004250 -0.001443 -0.003715 0.000825 0.001664 -0.002451 4 H -0.007006 0.009757 0.000825 0.009989 -0.024736 0.003334 5 C 0.017335 -0.026881 0.001664 -0.024736 0.004861 0.032109 6 C -0.004615 -0.004646 -0.002451 0.003334 0.032109 0.012883 7 H 0.000784 -0.003826 -0.000435 -0.000950 0.024575 -0.013193 8 H -0.005183 0.009234 0.000909 0.003518 -0.062234 0.000427 9 C 0.001286 0.000246 0.001145 -0.000678 0.010355 -0.007459 10 H 0.000211 0.000479 -0.000131 -0.000011 -0.010616 0.006834 11 C -0.000739 -0.000144 -0.000047 0.000227 0.006609 -0.005291 12 H -0.000089 0.000197 0.000019 0.000049 -0.001189 0.000858 13 H -0.000024 0.000006 0.000009 0.000003 0.000614 -0.000013 14 H -0.000045 -0.000173 -0.000035 0.000015 0.001406 -0.001655 15 C 0.001324 -0.002166 -0.001752 0.002005 0.002286 0.009855 16 H 0.000625 -0.007247 -0.000653 -0.002231 0.021559 -0.007332 17 H -0.000183 0.003645 0.000074 0.001149 -0.012023 0.006720 18 H -0.000514 0.006242 0.000385 0.001947 -0.019245 0.003141 19 O -0.001214 0.010000 0.001339 0.005504 0.002182 -0.014507 20 O -0.000660 -0.000242 -0.000070 -0.000398 0.023978 -0.009244 21 O 0.000297 0.000050 0.000004 -0.000252 0.002228 -0.001991 22 O 0.000107 -0.000429 0.000149 -0.000063 0.000073 0.000020 23 H 0.000056 -0.000069 -0.000003 -0.000012 0.000189 -0.000140 7 8 9 10 11 12 1 H 0.000784 -0.005183 0.001286 0.000211 -0.000739 -0.000089 2 C -0.003826 0.009234 0.000246 0.000479 -0.000144 0.000197 3 H -0.000435 0.000909 0.001145 -0.000131 -0.000047 0.000019 4 H -0.000950 0.003518 -0.000678 -0.000011 0.000227 0.000049 5 C 0.024575 -0.062234 0.010355 -0.010616 0.006609 -0.001189 6 C -0.013193 0.000427 -0.007459 0.006834 -0.005291 0.000858 7 H 0.005368 -0.025045 0.009950 -0.000398 -0.002860 0.000146 8 H -0.025045 0.100180 -0.030818 0.001487 0.005111 0.000585 9 C 0.009950 -0.030818 0.022222 -0.003423 0.000248 -0.000630 10 H -0.000398 0.001487 -0.003423 -0.005307 0.004019 0.000340 11 C -0.002860 0.005111 0.000248 0.004019 -0.004847 -0.000005 12 H 0.000146 0.000585 -0.000630 0.000340 -0.000005 -0.000097 13 H 0.000024 -0.000390 0.000143 0.000115 -0.000142 -0.000279 14 H -0.000393 0.000266 0.001687 0.000914 -0.001413 0.000267 15 C 0.002684 0.000967 -0.000108 0.000000 0.001239 0.000112 16 H 0.002371 -0.007749 0.001204 0.000196 -0.000456 -0.000077 17 H -0.003120 0.005703 -0.001113 -0.000161 0.000472 0.000108 18 H -0.000934 0.002521 -0.000365 -0.000109 0.000206 0.000033 19 O 0.004199 -0.007593 0.006730 -0.000509 -0.001542 -0.000659 20 O -0.004216 0.007346 -0.005299 0.003345 -0.000565 0.000832 21 O -0.000433 0.001686 -0.001826 0.001030 -0.000897 0.000043 22 O 0.000389 -0.001584 0.000893 -0.000468 0.000022 -0.000063 23 H 0.000071 -0.000360 0.000399 -0.000024 -0.000149 -0.000009 13 14 15 16 17 18 1 H -0.000024 -0.000045 0.001324 0.000625 -0.000183 -0.000514 2 C 0.000006 -0.000173 -0.002166 -0.007247 0.003645 0.006242 3 H 0.000009 -0.000035 -0.001752 -0.000653 0.000074 0.000385 4 H 0.000003 0.000015 0.002005 -0.002231 0.001149 0.001947 5 C 0.000614 0.001406 0.002286 0.021559 -0.012023 -0.019245 6 C -0.000013 -0.001655 0.009855 -0.007332 0.006720 0.003141 7 H 0.000024 -0.000393 0.002684 0.002371 -0.003120 -0.000934 8 H -0.000390 0.000266 0.000967 -0.007749 0.005703 0.002521 9 C 0.000143 0.001687 -0.000108 0.001204 -0.001113 -0.000365 10 H 0.000115 0.000914 0.000000 0.000196 -0.000161 -0.000109 11 C -0.000142 -0.001413 0.001239 -0.000456 0.000472 0.000206 12 H -0.000279 0.000267 0.000112 -0.000077 0.000108 0.000033 13 H 0.000502 -0.000147 -0.000001 -0.000015 0.000023 0.000001 14 H -0.000147 -0.000515 0.000108 -0.000025 0.000020 0.000017 15 C -0.000001 0.000108 0.005991 0.004370 -0.005032 0.000711 16 H -0.000015 -0.000025 0.004370 0.005023 -0.002578 -0.006493 17 H 0.000023 0.000020 -0.005032 -0.002578 0.002569 0.002089 18 H 0.000001 0.000017 0.000711 -0.006493 0.002089 0.008288 19 O -0.000107 -0.000102 -0.018416 -0.003030 0.003211 0.007129 20 O -0.000048 -0.000084 -0.004562 0.002896 -0.005637 -0.004517 21 O 0.000035 -0.000237 0.000445 -0.000116 0.000049 0.000025 22 O -0.000176 0.000245 0.000035 0.000053 -0.000046 0.000006 23 H 0.000028 -0.000021 -0.000036 0.000016 -0.000013 -0.000004 19 20 21 22 23 1 H -0.001214 -0.000660 0.000297 0.000107 0.000056 2 C 0.010000 -0.000242 0.000050 -0.000429 -0.000069 3 H 0.001339 -0.000070 0.000004 0.000149 -0.000003 4 H 0.005504 -0.000398 -0.000252 -0.000063 -0.000012 5 C 0.002182 0.023978 0.002228 0.000073 0.000189 6 C -0.014507 -0.009244 -0.001991 0.000020 -0.000140 7 H 0.004199 -0.004216 -0.000433 0.000389 0.000071 8 H -0.007593 0.007346 0.001686 -0.001584 -0.000360 9 C 0.006730 -0.005299 -0.001826 0.000893 0.000399 10 H -0.000509 0.003345 0.001030 -0.000468 -0.000024 11 C -0.001542 -0.000565 -0.000897 0.000022 -0.000149 12 H -0.000659 0.000832 0.000043 -0.000063 -0.000009 13 H -0.000107 -0.000048 0.000035 -0.000176 0.000028 14 H -0.000102 -0.000084 -0.000237 0.000245 -0.000021 15 C -0.018416 -0.004562 0.000445 0.000035 -0.000036 16 H -0.003030 0.002896 -0.000116 0.000053 0.000016 17 H 0.003211 -0.005637 0.000049 -0.000046 -0.000013 18 H 0.007129 -0.004517 0.000025 0.000006 -0.000004 19 O 0.485082 -0.180798 0.000155 0.000314 0.000056 20 O -0.180798 0.880912 -0.000538 -0.000126 -0.000024 21 O 0.000155 -0.000538 0.000062 0.000267 -0.000105 22 O 0.000314 -0.000126 0.000267 0.000233 0.000162 23 H 0.000056 -0.000024 -0.000105 0.000162 -0.000029 Mulliken charges and spin densities: 1 2 1 H 0.284433 -0.000779 2 C -1.282845 0.007317 3 H 0.318130 0.000034 4 H 0.209794 0.001985 5 C 1.919048 -0.004899 6 C -0.577708 0.003646 7 H 0.390129 -0.005244 8 H 0.456030 -0.001014 9 C 0.747324 0.004789 10 H 0.426657 -0.002187 11 C -1.365567 -0.000946 12 H 0.197516 0.000491 13 H 0.278881 0.000164 14 H 0.260081 0.000101 15 C -1.550770 0.000061 16 H 0.259475 0.000311 17 H 0.253339 -0.004071 18 H 0.260395 0.000560 19 O -0.325918 0.297422 20 O -0.455987 0.702281 21 O -0.533422 -0.000018 22 O -0.296511 0.000014 23 H 0.127499 -0.000021 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.470488 0.008558 5 C 1.919048 -0.004899 6 C 0.268451 -0.002611 9 C 1.173980 0.002602 11 C -0.629089 -0.000190 15 C -0.777561 -0.003139 19 O -0.325918 0.297422 20 O -0.455987 0.702281 21 O -0.533422 -0.000018 22 O -0.169012 -0.000007 Electronic spatial extent (au): = 1651.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9699 Y= -0.6807 Z= 1.5850 Tot= 2.6183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1143 YY= -63.5270 ZZ= -62.1401 XY= -6.7480 XZ= 1.2360 YZ= 0.4409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8129 YY= -2.5998 ZZ= -1.2130 XY= -6.7480 XZ= 1.2360 YZ= 0.4409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.4355 YYY= -0.5646 ZZZ= -4.2960 XYY= -4.9207 XXY= -12.4741 XXZ= 6.4128 XZZ= -1.0880 YZZ= -0.0308 YYZ= -0.1499 XYZ= 4.4901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.0062 YYYY= -563.2857 ZZZZ= -274.5067 XXXY= 35.4449 XXXZ= -9.6229 YYYX= 12.8046 YYYZ= -1.0515 ZZZX= -5.5766 ZZZY= -6.0996 XXYY= -313.1993 XXZZ= -261.8081 YYZZ= -137.1896 XXYZ= 1.8259 YYXZ= 2.9602 ZZXY= 6.7949 N-N= 6.079015775195D+02 E-N=-2.473869037468D+03 KE= 5.340873983102D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51749 -0.18465 -0.17262 2 C(13) -0.00102 -1.14615 -0.40898 -0.38232 3 H(1) -0.00048 -2.12379 -0.75782 -0.70842 4 H(1) -0.00007 -0.31129 -0.11108 -0.10384 5 C(13) -0.00924 -10.39172 -3.70802 -3.46630 6 C(13) 0.00274 3.08197 1.09972 1.02803 7 H(1) -0.00013 -0.59693 -0.21300 -0.19911 8 H(1) -0.00042 -1.89664 -0.67677 -0.63265 9 C(13) -0.00061 -0.68260 -0.24357 -0.22769 10 H(1) 0.00000 -0.02062 -0.00736 -0.00688 11 C(13) 0.00000 -0.00159 -0.00057 -0.00053 12 H(1) 0.00001 0.04622 0.01649 0.01542 13 H(1) 0.00007 0.32415 0.11566 0.10812 14 H(1) 0.00004 0.18862 0.06731 0.06292 15 C(13) 0.00311 3.50075 1.24915 1.16772 16 H(1) -0.00036 -1.59969 -0.57081 -0.53360 17 H(1) -0.00012 -0.54062 -0.19291 -0.18033 18 H(1) -0.00024 -1.05348 -0.37591 -0.35140 19 O(17) 0.04024 -24.39528 -8.70484 -8.13739 20 O(17) 0.04006 -24.28156 -8.66427 -8.09946 21 O(17) -0.00002 0.01319 0.00471 0.00440 22 O(17) -0.00015 0.09264 0.03305 0.03090 23 H(1) 0.00000 -0.01672 -0.00597 -0.00558 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000796 0.004515 -0.003719 2 Atom -0.002259 0.007656 -0.005397 3 Atom -0.001120 0.003503 -0.002383 4 Atom -0.004306 0.008527 -0.004221 5 Atom -0.004099 0.005364 -0.001265 6 Atom 0.004287 -0.003538 -0.000749 7 Atom 0.002731 -0.006584 0.003853 8 Atom 0.000420 -0.000683 0.000262 9 Atom 0.007122 -0.003326 -0.003796 10 Atom 0.011703 -0.005689 -0.006013 11 Atom 0.003343 -0.001570 -0.001773 12 Atom 0.003546 -0.001613 -0.001933 13 Atom 0.001955 -0.001271 -0.000684 14 Atom 0.002332 -0.001123 -0.001209 15 Atom -0.007650 -0.005467 0.013118 16 Atom -0.003107 0.001528 0.001578 17 Atom -0.008034 -0.001396 0.009430 18 Atom -0.002027 0.003530 -0.001503 19 Atom 1.246184 -0.545251 -0.700934 20 Atom 2.231318 -0.983829 -1.247489 21 Atom 0.002840 -0.001060 -0.001781 22 Atom 0.001353 -0.000457 -0.000896 23 Atom 0.001100 -0.000417 -0.000683 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005764 0.002005 0.003081 2 Atom 0.004455 0.000169 -0.000868 3 Atom 0.002568 -0.000360 -0.001016 4 Atom 0.000531 0.000129 0.001455 5 Atom 0.007219 -0.004599 -0.008752 6 Atom -0.003256 -0.016681 0.004648 7 Atom 0.003061 -0.011374 -0.001460 8 Atom 0.002709 -0.003997 -0.002724 9 Atom 0.001975 -0.001428 -0.000192 10 Atom 0.000312 0.003622 0.000645 11 Atom -0.000495 -0.001211 -0.000038 12 Atom -0.001949 -0.001768 0.000626 13 Atom -0.000043 -0.001374 0.000029 14 Atom -0.000404 -0.000126 0.000042 15 Atom 0.000324 0.012780 -0.007655 16 Atom 0.001047 -0.000346 -0.004736 17 Atom -0.000893 0.002896 -0.008158 18 Atom -0.005275 0.003321 -0.005890 19 Atom -0.777230 0.492079 -0.234398 20 Atom -1.400883 0.909336 -0.356994 21 Atom 0.002172 0.000208 0.000096 22 Atom 0.001155 -0.000479 -0.000100 23 Atom 0.000745 -0.000278 -0.000098 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.542 -0.907 -0.848 -0.2266 -0.1772 0.9577 1 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.8240 -0.5591 0.0915 Bcc 0.0092 4.934 1.761 1.646 0.5193 0.8099 0.2727 Baa -0.0056 -0.748 -0.267 -0.249 -0.2440 0.1451 0.9588 2 C(13) Bbb -0.0038 -0.514 -0.183 -0.171 0.9021 -0.3288 0.2794 Bcc 0.0094 1.262 0.450 0.421 0.3558 0.9332 -0.0507 Baa -0.0026 -1.369 -0.489 -0.457 -0.1849 0.2379 0.9535 3 H(1) Bbb -0.0022 -1.196 -0.427 -0.399 0.8973 -0.3548 0.2626 Bcc 0.0048 2.565 0.915 0.856 0.4008 0.9042 -0.1479 Baa -0.0044 -2.364 -0.844 -0.789 -0.5552 -0.0703 0.8287 4 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.8307 -0.0967 0.5483 Bcc 0.0087 4.649 1.659 1.551 0.0416 0.9928 0.1121 Baa -0.0080 -1.075 -0.384 -0.359 0.8454 -0.5240 -0.1035 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 0.3479 0.3933 0.8511 Bcc 0.0152 2.040 0.728 0.680 0.4053 0.7555 -0.5148 Baa -0.0153 -2.051 -0.732 -0.684 0.6310 -0.1279 0.7652 6 C(13) Bbb -0.0046 -0.624 -0.223 -0.208 0.2571 0.9651 -0.0507 Bcc 0.0199 2.675 0.954 0.892 0.7320 -0.2287 -0.6418 Baa -0.0089 -4.738 -1.690 -1.580 0.6566 -0.5421 0.5244 7 H(1) Bbb -0.0063 -3.342 -1.192 -1.115 0.3099 0.8277 0.4678 Bcc 0.0151 8.079 2.883 2.695 -0.6877 -0.1447 0.7115 Baa -0.0037 -1.952 -0.697 -0.651 0.6846 0.0430 0.7277 8 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.3728 0.8785 0.2988 Bcc 0.0064 3.424 1.222 1.142 0.6264 0.4759 -0.6174 Baa -0.0040 -0.536 -0.191 -0.179 0.1585 -0.1915 0.9686 9 C(13) Bbb -0.0037 -0.493 -0.176 -0.164 -0.1482 0.9653 0.2151 Bcc 0.0077 1.028 0.367 0.343 0.9762 0.1776 -0.1247 Baa -0.0070 -3.725 -1.329 -1.242 -0.1672 -0.4078 0.8976 10 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 -0.1003 0.9128 0.3960 Bcc 0.0124 6.629 2.365 2.211 0.9808 0.0238 0.1935 Baa -0.0021 -0.280 -0.100 -0.094 0.2333 0.2910 0.9279 11 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 0.0210 0.9525 -0.3040 Bcc 0.0037 0.491 0.175 0.164 0.9722 -0.0904 -0.2161 Baa -0.0025 -1.315 -0.469 -0.439 0.2061 -0.2276 0.9517 12 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.3540 0.9240 0.1443 Bcc 0.0047 2.522 0.900 0.841 0.9122 -0.3072 -0.2710 Baa -0.0013 -0.683 -0.244 -0.228 -0.2500 0.7499 -0.6124 13 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.3022 0.6614 0.6865 Bcc 0.0025 1.356 0.484 0.452 0.9199 -0.0134 -0.3920 Baa -0.0012 -0.654 -0.233 -0.218 -0.0164 -0.4271 0.9040 14 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 0.1192 0.8969 0.4259 Bcc 0.0024 1.272 0.454 0.424 0.9927 -0.1147 -0.0363 Baa -0.0153 -2.047 -0.730 -0.683 0.7961 -0.3891 -0.4636 15 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 0.4608 0.8862 0.0475 Bcc 0.0210 2.813 1.004 0.938 0.3924 -0.2515 0.8848 Baa -0.0037 -1.970 -0.703 -0.657 0.7127 -0.5443 -0.4424 16 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.6938 0.4542 0.5589 Bcc 0.0064 3.410 1.217 1.137 0.1033 0.7053 -0.7014 Baa -0.0086 -4.563 -1.628 -1.522 0.9705 -0.1182 -0.2100 17 H(1) Bbb -0.0057 -3.016 -1.076 -1.006 0.2012 0.8773 0.4358 Bcc 0.0142 7.579 2.704 2.528 0.1327 -0.4652 0.8752 Baa -0.0054 -2.901 -1.035 -0.968 0.3230 0.6449 0.6927 18 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 0.8353 0.1499 -0.5290 Bcc 0.0105 5.611 2.002 1.871 -0.4450 0.7494 -0.4903 Baa -0.8771 63.469 22.647 21.171 0.1224 0.7476 0.6527 19 O(17) Bbb -0.7841 56.737 20.245 18.926 -0.3927 -0.5675 0.7237 Bcc 1.6612 -120.206 -42.893 -40.097 0.9115 -0.3449 0.2241 Baa -1.5140 109.554 39.092 36.543 0.2579 0.9065 0.3342 20 O(17) Bbb -1.4676 106.197 37.894 35.424 -0.3185 -0.2468 0.9152 Bcc 2.9817 -215.751 -76.985 -71.967 0.9122 -0.3425 0.2250 Baa -0.0020 0.147 0.052 0.049 -0.4069 0.9134 -0.0127 21 O(17) Bbb -0.0018 0.130 0.046 0.043 -0.0424 -0.0050 0.9991 Bcc 0.0038 -0.276 -0.099 -0.092 0.9125 0.4071 0.0408 Baa -0.0011 0.081 0.029 0.027 -0.4258 0.6495 -0.6300 22 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.1631 0.6298 0.7595 Bcc 0.0020 -0.144 -0.051 -0.048 0.8900 0.4261 -0.1622 Baa -0.0007 -0.393 -0.140 -0.131 0.3484 -0.5865 0.7312 23 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.1933 0.7183 0.6683 Bcc 0.0014 0.771 0.275 0.257 0.9172 0.3742 -0.1368 --------------------------------------------------------------------------------- 1\1\GINC-NODE235\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\01-Dec-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.294255 6733,1.4599789023,-1.5517909952\C,-0.9254406749,1.6699165876,-0.692435 1364\H,-0.4113457431,2.4054573442,-0.0756081707\H,-1.867085366,2.09604 5501,-1.0372005961\C,-1.186164679,0.4186281024,0.1251059667\C,0.062848 7889,-0.2245313674,0.7220782188\H,-0.2531883732,-1.1308622707,1.238845 9314\H,0.4659176908,0.4482312585,1.4797340871\C,1.1821042351,-0.596060 2334,-0.2454323102\H,0.7570853195,-0.9914849501,-1.1707944239\C,2.1287 207241,-1.6232165192,0.3520509026\H,1.600260566,-2.5600924474,0.524078 8078\H,2.5263617357,-1.2790923422,1.3069399107\H,2.9571680119,-1.81739 70593,-0.3287894872\C,-2.2291098609,0.6598634771,1.2034109028\H,-1.848 1466278,1.3885703341,1.9183709534\H,-2.4578060863,-0.2631471561,1.7329 076606\H,-3.1465019136,1.0525871806,0.7662818965\O,-1.7676287201,-0.51 53407043,-0.8715731217\O,-2.0702935825,-1.6761618983,-0.3768033334\O,1 .8865233953,0.5445322323,-0.7414132341\O,2.4891892345,1.2364914401,0.3 502914465\H,3.4171025988,1.0146395883,0.228279124\\Version=EM64L-G09Re vD.01\State=2-A\HF=-537.1863391\S2=0.754673\S2-1=0.\S2A=0.750014\RMSD= 4.956e-09\RMSF=1.224e-05\Dipole=0.7724474,0.2747101,0.6237328\Quadrupo le=2.9397284,-2.0374506,-0.9022778,-4.963534,-0.9276939,-0.3372709\PG= C01 [X(C6H13O4)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 4 days 22 hours 7 minutes 26.4 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 00:20:52 2017. 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: "24-mhp-avtz-17ooh-p008.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.2942556733,1.4599789023,-1.5517909952 C,0,-0.9254406749,1.6699165876,-0.6924351364 H,0,-0.4113457431,2.4054573442,-0.0756081707 H,0,-1.867085366,2.096045501,-1.0372005961 C,0,-1.186164679,0.4186281024,0.1251059667 C,0,0.0628487889,-0.2245313674,0.7220782188 H,0,-0.2531883732,-1.1308622707,1.2388459314 H,0,0.4659176908,0.4482312585,1.4797340871 C,0,1.1821042351,-0.5960602334,-0.2454323102 H,0,0.7570853195,-0.9914849501,-1.1707944239 C,0,2.1287207241,-1.6232165192,0.3520509026 H,0,1.600260566,-2.5600924474,0.5240788078 H,0,2.5263617357,-1.2790923422,1.3069399107 H,0,2.9571680119,-1.8173970593,-0.3287894872 C,0,-2.2291098609,0.6598634771,1.2034109028 H,0,-1.8481466278,1.3885703341,1.9183709534 H,0,-2.4578060863,-0.2631471561,1.7329076606 H,0,-3.1465019136,1.0525871806,0.7662818965 O,0,-1.7676287201,-0.5153407043,-0.8715731217 O,0,-2.0702935825,-1.6761618983,-0.3768033334 O,0,1.8865233953,0.5445322323,-0.7414132341 O,0,2.4891892345,1.2364914401,0.3502914465 H,0,3.4171025988,1.0146395883,0.228279124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5265 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5194 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5254 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5192 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4294 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0898 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2977 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4261 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9618 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7111 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1048 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.5049 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8491 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.449 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1532 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.6833 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.6792 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 102.9677 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 110.5484 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.5408 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.9085 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3663 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.3141 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 117.062 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.9015 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.1131 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.6472 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.8753 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.8645 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.7884 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.3195 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 100.7576 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.6475 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.9569 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.9985 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.392 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.067 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.3135 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0388 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.3807 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7835 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.5167 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.7471 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.4574 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.9026 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.464 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 109.2571 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.4589 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 61.724 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -171.5205 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -55.9828 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -57.3473 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 69.4082 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -175.0542 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -176.9885 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -50.2331 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 65.3046 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -177.3209 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 67.5678 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -55.6147 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 55.3451 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -59.7661 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 177.0514 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -62.8249 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -177.9361 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 58.8814 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.2641 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.8732 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.0758 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 64.7077 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -55.155 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -175.9525 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -176.7367 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 63.4006 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -57.3968 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 179.8816 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 57.9286 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -61.9027 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -38.895 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -160.5041 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 72.6455 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 82.4216 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -39.1875 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -166.038 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -161.9067 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 76.4842 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -50.3662 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 64.6302 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -54.894 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -175.9223 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -57.2985 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -176.8227 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 62.149 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -167.9045 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 72.5713 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -48.457 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) 61.0434 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 178.1196 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -65.9224 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) 106.9587 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 -0.294256 1.459979 -1.551791 2 6 0 -0.925441 1.669917 -0.692435 3 1 0 -0.411346 2.405457 -0.075608 4 1 0 -1.867085 2.096046 -1.037201 5 6 0 -1.186165 0.418628 0.125106 6 6 0 0.062849 -0.224531 0.722078 7 1 0 -0.253188 -1.130862 1.238846 8 1 0 0.465918 0.448231 1.479734 9 6 0 1.182104 -0.596060 -0.245432 10 1 0 0.757085 -0.991485 -1.170794 11 6 0 2.128721 -1.623217 0.352051 12 1 0 1.600261 -2.560092 0.524079 13 1 0 2.526362 -1.279092 1.306940 14 1 0 2.957168 -1.817397 -0.328789 15 6 0 -2.229110 0.659863 1.203411 16 1 0 -1.848147 1.388570 1.918371 17 1 0 -2.457806 -0.263147 1.732908 18 1 0 -3.146502 1.052587 0.766282 19 8 0 -1.767629 -0.515341 -0.871573 20 8 0 -2.070294 -1.676162 -0.376803 21 8 0 1.886523 0.544532 -0.741413 22 8 0 2.489189 1.236491 0.350291 23 1 0 3.417103 1.014640 0.228279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086720 0.000000 3 H 1.756916 1.088940 0.000000 4 H 1.772901 1.089561 1.771884 0.000000 5 C 2.166079 1.517258 2.141990 2.151357 0.000000 6 C 2.852294 2.562518 2.788907 3.493535 1.526455 7 H 3.808123 3.467871 3.776024 4.265910 2.124096 8 H 3.285063 2.854245 2.649418 3.806988 2.136649 9 C 2.848422 3.126693 3.402504 4.143898 2.602996 10 H 2.694467 3.184773 3.755513 4.054253 2.728369 11 C 4.359074 4.611245 4.781741 5.632885 3.899884 12 H 4.905038 5.074648 5.390999 6.011631 4.098307 13 H 4.861146 4.960755 4.910954 6.015723 4.249922 14 H 4.775844 5.231467 5.407725 6.252224 4.730014 15 C 3.460489 2.512766 2.826173 2.685893 1.519431 16 H 3.802854 2.783316 2.659776 3.039125 2.143550 17 H 4.294107 3.459359 3.818400 3.686223 2.160305 18 H 3.697937 2.728015 3.165457 2.445048 2.157761 19 O 2.556445 2.348770 3.317247 2.618523 1.484509 20 O 3.790816 3.550571 4.416157 3.834966 2.328463 21 O 2.500110 3.029196 3.030931 4.072378 3.195015 22 O 3.378673 3.596503 3.156101 4.651999 3.771980 23 H 4.140188 4.487180 4.084573 5.540173 4.642838 6 7 8 9 10 6 C 0.000000 7 H 1.090121 0.000000 8 H 1.090466 1.751764 0.000000 9 C 1.525399 2.132876 2.140016 0.000000 10 H 2.157116 2.616571 3.030324 1.092381 0.000000 11 C 2.522116 2.588882 2.885737 1.519249 2.144651 12 H 2.803156 2.447216 3.354105 2.150448 2.458469 13 H 2.742819 2.784333 2.694241 2.164121 3.058141 14 H 3.466789 3.638021 3.822324 2.156261 2.496291 15 C 2.503380 2.666875 2.717410 3.913167 4.157062 16 H 2.772204 3.058298 2.536047 4.219387 4.689866 17 H 2.716057 2.420200 3.019655 4.156153 4.392891 18 H 3.454406 3.655411 3.731466 4.741143 4.813366 19 O 2.444370 2.669506 3.383171 3.016537 2.586586 20 O 2.804473 2.491896 3.793698 3.429573 3.015506 21 O 2.461515 3.362550 2.638350 1.429390 1.954315 22 O 2.856561 3.730218 2.447575 2.328434 3.205895 23 H 3.609765 4.369835 3.255219 2.795349 3.613535 11 12 13 14 15 11 C 0.000000 12 H 1.089312 0.000000 13 H 1.090116 1.763943 0.000000 14 H 1.089759 1.766403 1.775099 0.000000 15 C 4.992790 5.049127 5.136612 5.948272 0.000000 16 H 5.228737 5.424712 5.160096 6.198307 1.089640 17 H 4.979235 4.817170 5.104461 5.999019 1.088401 18 H 5.929544 5.970081 6.157144 6.833065 1.089459 19 O 4.231570 4.179896 4.875201 4.930889 2.428915 20 O 4.262130 3.881480 4.911405 5.029674 2.824768 21 O 2.439971 3.364834 2.816159 2.625880 4.553469 22 O 2.882338 3.903133 2.691602 3.163288 4.829354 23 H 2.938287 4.020836 2.686659 2.922721 5.740772 16 17 18 19 20 16 H 0.000000 17 H 1.770382 0.000000 18 H 1.768027 1.771955 0.000000 19 O 3.378631 2.706153 2.653725 0.000000 20 O 3.835330 2.568590 3.148165 1.297655 0.000000 21 O 4.662040 5.064367 5.278504 3.806980 4.552013 22 O 4.614595 5.351010 5.654015 4.762601 5.459038 23 H 5.542480 6.197677 6.585726 5.516516 6.141503 21 22 23 21 O 0.000000 22 O 1.426125 0.000000 23 H 1.871891 0.961836 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 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 0.277332 -1.455237 -1.563646 2 6 0 0.906689 -1.673644 -0.705060 3 1 0 0.385129 -2.404966 -0.089485 4 1 0 1.843583 -2.109024 -1.051204 5 6 0 1.181091 -0.426892 0.114932 6 6 0 -0.060724 0.228245 0.713894 7 1 0 0.265175 1.130097 1.232369 8 1 0 -0.470526 -0.441774 1.470368 9 6 0 -1.176464 0.613637 -0.252254 10 1 0 -0.747741 1.006449 -1.177020 11 6 0 -2.111823 1.649538 0.347854 12 1 0 -1.573364 2.580394 0.521541 13 1 0 -2.512610 1.307671 1.302239 14 1 0 -2.938508 1.853911 -0.332145 15 6 0 2.221963 -0.681418 1.192184 16 1 0 1.833650 -1.407524 1.905835 17 1 0 2.460710 0.238013 1.723469 18 1 0 3.134915 -1.082946 0.753758 19 8 0 1.771929 0.502921 -0.880119 20 8 0 2.087147 1.659436 -0.383108 21 8 0 -1.893199 -0.518385 -0.750223 22 8 0 -2.502621 -1.206174 0.340366 23 1 0 -3.428189 -0.974236 0.219303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9477352 0.8976889 0.7512713 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 607.9176081182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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 = 607.9015775195 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.66D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.186339059 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.15148325D+03 **** Warning!!: The largest beta MO coefficient is 0.15456735D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.08D-14 1.39D-09 XBig12= 7.31D+01 1.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.08D-14 1.39D-09 XBig12= 1.18D+01 4.24D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 5.54D-01 7.62D-02. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 8.53D-03 7.44D-03. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 9.63D-05 1.27D-03. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-06 1.57D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 1.07D-08 8.35D-06. 42 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 1.03D-10 7.41D-07. 4 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 9.34D-13 5.51D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 1.42D-14 7.30D-09. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 2.15D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 534 with 72 vectors. Isotropic polarizability for W= 0.000000 93.42 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.36570 -19.31680 -19.31630 -19.31559 -10.36151 Alpha occ. eigenvalues -- -10.34925 -10.29156 -10.28392 -10.28391 -10.27921 Alpha occ. eigenvalues -- -1.30209 -1.24058 -1.02608 -0.99023 -0.89285 Alpha occ. eigenvalues -- -0.86229 -0.80089 -0.79958 -0.70720 -0.67618 Alpha occ. eigenvalues -- -0.62420 -0.60897 -0.59590 -0.58236 -0.57244 Alpha occ. eigenvalues -- -0.56013 -0.53089 -0.52553 -0.49802 -0.49077 Alpha occ. eigenvalues -- -0.47815 -0.47673 -0.47469 -0.46331 -0.43932 Alpha occ. eigenvalues -- -0.43787 -0.42414 -0.39228 -0.36322 -0.35936 Alpha occ. eigenvalues -- -0.35515 Alpha virt. eigenvalues -- 0.02682 0.03388 0.03841 0.04096 0.05164 Alpha virt. eigenvalues -- 0.05418 0.05552 0.06001 0.06668 0.07517 Alpha virt. eigenvalues -- 0.07719 0.08287 0.08456 0.09775 0.10032 Alpha virt. eigenvalues -- 0.10752 0.11518 0.11724 0.12382 0.12530 Alpha virt. eigenvalues -- 0.12661 0.13242 0.13535 0.13791 0.14038 Alpha virt. eigenvalues -- 0.14467 0.14962 0.15181 0.15452 0.16280 Alpha virt. eigenvalues -- 0.16859 0.17199 0.17692 0.18210 0.18389 Alpha virt. eigenvalues -- 0.18790 0.18968 0.20149 0.20574 0.20761 Alpha virt. eigenvalues -- 0.21368 0.22276 0.22709 0.22798 0.23623 Alpha virt. eigenvalues -- 0.23880 0.24282 0.24396 0.24840 0.25359 Alpha virt. eigenvalues -- 0.25517 0.25984 0.26976 0.27532 0.28085 Alpha virt. eigenvalues -- 0.28417 0.28759 0.28939 0.29214 0.30185 Alpha virt. eigenvalues -- 0.30359 0.30388 0.30715 0.31282 0.31872 Alpha virt. eigenvalues -- 0.32875 0.33284 0.33996 0.34240 0.34475 Alpha virt. eigenvalues -- 0.35042 0.35431 0.36175 0.36417 0.36998 Alpha virt. eigenvalues -- 0.37240 0.37565 0.37858 0.38138 0.38574 Alpha virt. eigenvalues -- 0.39325 0.39590 0.39742 0.40084 0.40650 Alpha virt. eigenvalues -- 0.41099 0.41527 0.41903 0.42468 0.42714 Alpha virt. eigenvalues -- 0.42881 0.43544 0.44074 0.44481 0.44989 Alpha virt. eigenvalues -- 0.45505 0.46040 0.46122 0.47018 0.47562 Alpha virt. eigenvalues -- 0.47671 0.48236 0.48573 0.49043 0.49413 Alpha virt. eigenvalues -- 0.49996 0.50183 0.50531 0.50926 0.51800 Alpha virt. eigenvalues -- 0.52151 0.52559 0.52786 0.53394 0.54463 Alpha virt. eigenvalues -- 0.54754 0.55108 0.55397 0.55860 0.56448 Alpha virt. eigenvalues -- 0.56569 0.57295 0.57384 0.58400 0.59111 Alpha virt. eigenvalues -- 0.59542 0.60195 0.60422 0.60956 0.61774 Alpha virt. eigenvalues -- 0.62446 0.62880 0.63092 0.63692 0.64979 Alpha virt. eigenvalues -- 0.65711 0.66123 0.66709 0.67032 0.68647 Alpha virt. eigenvalues -- 0.68826 0.69346 0.69752 0.70635 0.71397 Alpha virt. eigenvalues -- 0.72134 0.72918 0.73558 0.74244 0.74560 Alpha virt. eigenvalues -- 0.75753 0.76286 0.76691 0.77151 0.77484 Alpha virt. eigenvalues -- 0.78570 0.79101 0.79569 0.79959 0.80593 Alpha virt. eigenvalues -- 0.81169 0.82019 0.82406 0.82640 0.83276 Alpha virt. eigenvalues -- 0.83795 0.84239 0.84468 0.85129 0.86428 Alpha virt. eigenvalues -- 0.87577 0.87718 0.87915 0.88474 0.88843 Alpha virt. eigenvalues -- 0.89177 0.90020 0.90414 0.90983 0.91863 Alpha virt. eigenvalues -- 0.92133 0.92432 0.93009 0.93189 0.94193 Alpha virt. eigenvalues -- 0.94936 0.95397 0.95756 0.96625 0.96840 Alpha virt. eigenvalues -- 0.97458 0.97932 0.98512 0.98822 0.99311 Alpha virt. eigenvalues -- 1.00536 1.01022 1.01668 1.01883 1.02294 Alpha virt. eigenvalues -- 1.02985 1.03676 1.04654 1.04952 1.05581 Alpha virt. eigenvalues -- 1.06830 1.07288 1.07501 1.08088 1.08315 Alpha virt. eigenvalues -- 1.09308 1.09547 1.10073 1.10656 1.11030 Alpha virt. eigenvalues -- 1.11547 1.12642 1.13437 1.13620 1.14828 Alpha virt. eigenvalues -- 1.15204 1.15656 1.16076 1.17247 1.17416 Alpha virt. eigenvalues -- 1.18065 1.18826 1.20057 1.20658 1.20970 Alpha virt. eigenvalues -- 1.22433 1.22662 1.23172 1.24337 1.24750 Alpha virt. eigenvalues -- 1.25063 1.25698 1.26323 1.27951 1.28989 Alpha virt. eigenvalues -- 1.29552 1.30026 1.30494 1.30780 1.31856 Alpha virt. eigenvalues -- 1.32530 1.33702 1.34256 1.34542 1.35319 Alpha virt. eigenvalues -- 1.35605 1.36581 1.37128 1.37308 1.37907 Alpha virt. eigenvalues -- 1.39056 1.39786 1.40618 1.41163 1.42567 Alpha virt. eigenvalues -- 1.43332 1.44282 1.44715 1.45482 1.45865 Alpha virt. eigenvalues -- 1.46673 1.47013 1.47958 1.48890 1.49928 Alpha virt. eigenvalues -- 1.50437 1.51057 1.51340 1.51604 1.52262 Alpha virt. eigenvalues -- 1.53389 1.54189 1.55695 1.55916 1.56646 Alpha virt. eigenvalues -- 1.57263 1.57305 1.58189 1.58727 1.58849 Alpha virt. eigenvalues -- 1.59723 1.60438 1.61785 1.62294 1.63026 Alpha virt. eigenvalues -- 1.63289 1.63764 1.64013 1.64414 1.65323 Alpha virt. eigenvalues -- 1.66061 1.66171 1.67531 1.67851 1.68682 Alpha virt. eigenvalues -- 1.69389 1.70110 1.71693 1.72148 1.72334 Alpha virt. eigenvalues -- 1.73117 1.73581 1.74321 1.75160 1.75252 Alpha virt. eigenvalues -- 1.76691 1.77318 1.78232 1.78618 1.79101 Alpha virt. eigenvalues -- 1.79708 1.80712 1.81427 1.81553 1.82206 Alpha virt. eigenvalues -- 1.82988 1.84030 1.86146 1.86608 1.86974 Alpha virt. eigenvalues -- 1.87079 1.87838 1.88740 1.90011 1.90756 Alpha virt. eigenvalues -- 1.91625 1.92566 1.92903 1.93825 1.94233 Alpha virt. eigenvalues -- 1.95878 1.96457 1.97529 1.97951 1.98925 Alpha virt. eigenvalues -- 1.99102 1.99933 2.01737 2.02422 2.03095 Alpha virt. eigenvalues -- 2.04059 2.04792 2.05212 2.06543 2.06715 Alpha virt. eigenvalues -- 2.08298 2.08579 2.10649 2.10983 2.12289 Alpha virt. eigenvalues -- 2.12577 2.13527 2.14382 2.14928 2.15771 Alpha virt. eigenvalues -- 2.16813 2.18446 2.19062 2.19718 2.20421 Alpha virt. eigenvalues -- 2.20883 2.22165 2.22537 2.23446 2.25125 Alpha virt. eigenvalues -- 2.26399 2.26875 2.27215 2.27822 2.28768 Alpha virt. eigenvalues -- 2.30229 2.31469 2.32268 2.33066 2.33683 Alpha virt. eigenvalues -- 2.34700 2.35848 2.36434 2.36900 2.37738 Alpha virt. eigenvalues -- 2.38844 2.40740 2.43071 2.43381 2.44801 Alpha virt. eigenvalues -- 2.46123 2.47493 2.49012 2.49922 2.50801 Alpha virt. eigenvalues -- 2.51399 2.52732 2.54573 2.56309 2.57058 Alpha virt. eigenvalues -- 2.58216 2.60861 2.61206 2.61972 2.65327 Alpha virt. eigenvalues -- 2.67896 2.68800 2.70342 2.71142 2.71521 Alpha virt. eigenvalues -- 2.73316 2.74774 2.75908 2.77731 2.78905 Alpha virt. eigenvalues -- 2.80821 2.82218 2.84309 2.87034 2.88248 Alpha virt. eigenvalues -- 2.89938 2.90978 2.92621 2.94126 2.98413 Alpha virt. eigenvalues -- 2.98884 3.02481 3.04925 3.05118 3.06019 Alpha virt. eigenvalues -- 3.07954 3.09180 3.11915 3.14380 3.15886 Alpha virt. eigenvalues -- 3.17810 3.18931 3.22542 3.22937 3.23495 Alpha virt. eigenvalues -- 3.25375 3.26988 3.28924 3.29465 3.31997 Alpha virt. eigenvalues -- 3.33951 3.35490 3.36541 3.36701 3.38261 Alpha virt. eigenvalues -- 3.39960 3.41080 3.42572 3.44566 3.45050 Alpha virt. eigenvalues -- 3.45559 3.46732 3.47259 3.49094 3.50035 Alpha virt. eigenvalues -- 3.50827 3.52544 3.52851 3.53906 3.54621 Alpha virt. eigenvalues -- 3.57192 3.58411 3.58766 3.59678 3.61090 Alpha virt. eigenvalues -- 3.62202 3.62641 3.64011 3.64922 3.66111 Alpha virt. eigenvalues -- 3.66581 3.67821 3.70059 3.70400 3.70880 Alpha virt. eigenvalues -- 3.71297 3.72639 3.73951 3.74776 3.75741 Alpha virt. eigenvalues -- 3.76498 3.77571 3.78419 3.78772 3.80217 Alpha virt. eigenvalues -- 3.81214 3.82386 3.85428 3.85662 3.86678 Alpha virt. eigenvalues -- 3.88365 3.88531 3.89635 3.91173 3.92822 Alpha virt. eigenvalues -- 3.93857 3.94344 3.95363 3.96960 3.98048 Alpha virt. eigenvalues -- 3.98446 4.00083 4.01279 4.02485 4.03680 Alpha virt. eigenvalues -- 4.04007 4.05111 4.06629 4.07029 4.07859 Alpha virt. eigenvalues -- 4.08423 4.08738 4.10731 4.12077 4.12852 Alpha virt. eigenvalues -- 4.13918 4.15842 4.18048 4.19021 4.19768 Alpha virt. eigenvalues -- 4.21365 4.22528 4.22920 4.23217 4.24834 Alpha virt. eigenvalues -- 4.26430 4.28558 4.31248 4.31757 4.34153 Alpha virt. eigenvalues -- 4.35324 4.35994 4.36872 4.38960 4.40607 Alpha virt. eigenvalues -- 4.42055 4.42842 4.44032 4.44595 4.46367 Alpha virt. eigenvalues -- 4.48241 4.48879 4.50902 4.52149 4.52438 Alpha virt. eigenvalues -- 4.53369 4.54606 4.56441 4.56813 4.58665 Alpha virt. eigenvalues -- 4.59655 4.61487 4.62180 4.62503 4.63617 Alpha virt. eigenvalues -- 4.64990 4.66815 4.67680 4.69650 4.71423 Alpha virt. eigenvalues -- 4.71503 4.73525 4.74499 4.76962 4.78374 Alpha virt. eigenvalues -- 4.78754 4.79310 4.81828 4.83254 4.84263 Alpha virt. eigenvalues -- 4.84961 4.87934 4.89719 4.90363 4.91807 Alpha virt. eigenvalues -- 4.93571 4.95418 4.96834 4.98086 5.00424 Alpha virt. eigenvalues -- 5.01984 5.03749 5.04687 5.05483 5.06169 Alpha virt. eigenvalues -- 5.07564 5.09250 5.10173 5.12032 5.13397 Alpha virt. eigenvalues -- 5.13930 5.15254 5.17262 5.17544 5.18347 Alpha virt. eigenvalues -- 5.20192 5.21616 5.23300 5.23992 5.25489 Alpha virt. eigenvalues -- 5.26013 5.27601 5.27998 5.29396 5.33274 Alpha virt. eigenvalues -- 5.33896 5.34707 5.36305 5.38028 5.41245 Alpha virt. eigenvalues -- 5.41928 5.43571 5.45075 5.48940 5.50414 Alpha virt. eigenvalues -- 5.52225 5.54145 5.55185 5.57177 5.59550 Alpha virt. eigenvalues -- 5.60303 5.63224 5.65327 5.67103 5.70615 Alpha virt. eigenvalues -- 5.71416 5.72460 5.79609 5.82066 5.85899 Alpha virt. eigenvalues -- 5.86595 5.88849 5.90534 5.92261 5.93776 Alpha virt. eigenvalues -- 5.93994 5.96834 5.97883 6.00893 6.04682 Alpha virt. eigenvalues -- 6.05829 6.06721 6.08639 6.11486 6.12507 Alpha virt. eigenvalues -- 6.15597 6.22110 6.26201 6.28916 6.31588 Alpha virt. eigenvalues -- 6.33176 6.36086 6.38791 6.42000 6.43303 Alpha virt. eigenvalues -- 6.48684 6.51749 6.53769 6.56345 6.58185 Alpha virt. eigenvalues -- 6.60394 6.61814 6.62832 6.65751 6.67800 Alpha virt. eigenvalues -- 6.69079 6.69637 6.73659 6.73842 6.77143 Alpha virt. eigenvalues -- 6.80968 6.81400 6.82342 6.85888 6.88495 Alpha virt. eigenvalues -- 6.91801 6.93714 6.95005 6.99541 7.00978 Alpha virt. eigenvalues -- 7.02961 7.04171 7.08253 7.11203 7.12206 Alpha virt. eigenvalues -- 7.17225 7.21205 7.23288 7.28337 7.32632 Alpha virt. eigenvalues -- 7.35781 7.37189 7.45253 7.50829 7.52895 Alpha virt. eigenvalues -- 7.61385 7.75103 7.84753 7.86663 8.01879 Alpha virt. eigenvalues -- 8.22019 8.36030 8.41779 13.81967 15.33056 Alpha virt. eigenvalues -- 15.82445 16.01892 17.56028 17.86394 18.16046 Alpha virt. eigenvalues -- 18.33709 18.72680 19.83808 Beta occ. eigenvalues -- -19.35658 -19.31630 -19.31559 -19.30019 -10.36185 Beta occ. eigenvalues -- -10.34926 -10.29136 -10.28390 -10.28372 -10.27922 Beta occ. eigenvalues -- -1.27332 -1.24057 -1.02576 -0.96911 -0.88158 Beta occ. eigenvalues -- -0.85285 -0.79977 -0.79860 -0.70686 -0.66752 Beta occ. eigenvalues -- -0.61900 -0.60038 -0.58743 -0.56707 -0.56429 Beta occ. eigenvalues -- -0.54344 -0.52830 -0.50321 -0.49732 -0.48689 Beta occ. eigenvalues -- -0.47773 -0.47393 -0.46870 -0.45632 -0.43816 Beta occ. eigenvalues -- -0.43000 -0.41882 -0.39196 -0.35864 -0.34105 Beta virt. eigenvalues -- -0.02721 0.02688 0.03402 0.03841 0.04121 Beta virt. eigenvalues -- 0.05183 0.05423 0.05563 0.06008 0.06690 Beta virt. eigenvalues -- 0.07519 0.07767 0.08283 0.08474 0.09775 Beta virt. eigenvalues -- 0.10063 0.10771 0.11520 0.11789 0.12488 Beta virt. eigenvalues -- 0.12568 0.12670 0.13271 0.13576 0.13844 Beta virt. eigenvalues -- 0.14062 0.14467 0.14991 0.15206 0.15471 Beta virt. eigenvalues -- 0.16285 0.16903 0.17209 0.17797 0.18323 Beta virt. eigenvalues -- 0.18415 0.18863 0.19143 0.20241 0.20609 Beta virt. eigenvalues -- 0.20783 0.21482 0.22338 0.22798 0.23332 Beta virt. eigenvalues -- 0.23689 0.24055 0.24311 0.24428 0.24839 Beta virt. eigenvalues -- 0.25458 0.25611 0.25999 0.27180 0.27567 Beta virt. eigenvalues -- 0.28248 0.28465 0.28854 0.29128 0.29318 Beta virt. eigenvalues -- 0.30183 0.30395 0.30559 0.30785 0.31565 Beta virt. eigenvalues -- 0.32014 0.32905 0.33301 0.34010 0.34298 Beta virt. eigenvalues -- 0.34491 0.35084 0.35456 0.36193 0.36419 Beta virt. eigenvalues -- 0.37039 0.37241 0.37592 0.37882 0.38166 Beta virt. eigenvalues -- 0.38592 0.39343 0.39593 0.39761 0.40102 Beta virt. eigenvalues -- 0.40672 0.41144 0.41550 0.41915 0.42505 Beta virt. eigenvalues -- 0.42729 0.42902 0.43596 0.44150 0.44504 Beta virt. eigenvalues -- 0.45019 0.45536 0.46072 0.46129 0.47036 Beta virt. eigenvalues -- 0.47581 0.47674 0.48247 0.48593 0.49084 Beta virt. eigenvalues -- 0.49423 0.50017 0.50189 0.50589 0.50950 Beta virt. eigenvalues -- 0.51832 0.52198 0.52583 0.52810 0.53412 Beta virt. eigenvalues -- 0.54478 0.54756 0.55129 0.55409 0.55891 Beta virt. eigenvalues -- 0.56483 0.56610 0.57320 0.57471 0.58474 Beta virt. eigenvalues -- 0.59111 0.59554 0.60208 0.60442 0.60964 Beta virt. eigenvalues -- 0.61796 0.62449 0.62935 0.63105 0.63783 Beta virt. eigenvalues -- 0.64994 0.65775 0.66215 0.66732 0.67069 Beta virt. eigenvalues -- 0.68658 0.68864 0.69385 0.69798 0.70650 Beta virt. eigenvalues -- 0.71462 0.72270 0.72961 0.73902 0.74262 Beta virt. eigenvalues -- 0.74689 0.75807 0.76322 0.76785 0.77188 Beta virt. eigenvalues -- 0.77595 0.78601 0.79112 0.79613 0.79969 Beta virt. eigenvalues -- 0.80799 0.81233 0.82029 0.82542 0.82721 Beta virt. eigenvalues -- 0.83351 0.83856 0.84248 0.84518 0.85198 Beta virt. eigenvalues -- 0.86497 0.87588 0.87737 0.88028 0.88535 Beta virt. eigenvalues -- 0.88908 0.89218 0.90121 0.90493 0.91030 Beta virt. eigenvalues -- 0.91890 0.92176 0.92471 0.93042 0.93290 Beta virt. eigenvalues -- 0.94224 0.94994 0.95469 0.95820 0.96673 Beta virt. eigenvalues -- 0.96885 0.97625 0.98010 0.98571 0.98909 Beta virt. eigenvalues -- 0.99368 1.00636 1.01093 1.01691 1.01912 Beta virt. eigenvalues -- 1.02349 1.03005 1.03785 1.04698 1.04991 Beta virt. eigenvalues -- 1.05629 1.06860 1.07321 1.07544 1.08190 Beta virt. eigenvalues -- 1.08360 1.09336 1.09566 1.10101 1.10670 Beta virt. eigenvalues -- 1.11065 1.11615 1.12716 1.13468 1.13681 Beta virt. eigenvalues -- 1.14859 1.15241 1.15674 1.16124 1.17362 Beta virt. eigenvalues -- 1.17425 1.18095 1.18917 1.20126 1.20697 Beta virt. eigenvalues -- 1.21004 1.22492 1.22743 1.23220 1.24387 Beta virt. eigenvalues -- 1.24804 1.25156 1.25745 1.26314 1.28054 Beta virt. eigenvalues -- 1.28993 1.29574 1.30049 1.30571 1.30799 Beta virt. eigenvalues -- 1.31912 1.32550 1.33751 1.34338 1.34577 Beta virt. eigenvalues -- 1.35359 1.35643 1.36701 1.37191 1.37336 Beta virt. eigenvalues -- 1.37965 1.39121 1.39808 1.40669 1.41192 Beta virt. eigenvalues -- 1.42620 1.43374 1.44374 1.44818 1.45537 Beta virt. eigenvalues -- 1.46063 1.46772 1.47110 1.48082 1.48917 Beta virt. eigenvalues -- 1.50019 1.50525 1.51155 1.51491 1.51791 Beta virt. eigenvalues -- 1.52381 1.53439 1.54257 1.55773 1.55981 Beta virt. eigenvalues -- 1.56713 1.57314 1.57354 1.58220 1.58735 Beta virt. eigenvalues -- 1.58885 1.59752 1.60508 1.61810 1.62345 Beta virt. eigenvalues -- 1.63061 1.63326 1.63789 1.64061 1.64591 Beta virt. eigenvalues -- 1.65413 1.66136 1.66282 1.67555 1.67892 Beta virt. eigenvalues -- 1.68715 1.69425 1.70193 1.71736 1.72247 Beta virt. eigenvalues -- 1.72510 1.73189 1.73621 1.74470 1.75218 Beta virt. eigenvalues -- 1.75273 1.76755 1.77361 1.78337 1.78693 Beta virt. eigenvalues -- 1.79158 1.79756 1.80758 1.81514 1.81657 Beta virt. eigenvalues -- 1.82265 1.83027 1.84103 1.86238 1.86691 Beta virt. eigenvalues -- 1.87034 1.87111 1.87880 1.88881 1.90191 Beta virt. eigenvalues -- 1.90871 1.91701 1.92627 1.92929 1.93975 Beta virt. eigenvalues -- 1.94364 1.95945 1.96515 1.97589 1.98039 Beta virt. eigenvalues -- 1.98978 1.99289 2.00059 2.01910 2.02597 Beta virt. eigenvalues -- 2.03254 2.04298 2.04987 2.05312 2.06727 Beta virt. eigenvalues -- 2.06843 2.08440 2.08718 2.10711 2.11156 Beta virt. eigenvalues -- 2.12520 2.12745 2.13640 2.14501 2.15014 Beta virt. eigenvalues -- 2.15946 2.17159 2.18811 2.19192 2.19968 Beta virt. eigenvalues -- 2.20573 2.20979 2.22323 2.22900 2.23705 Beta virt. eigenvalues -- 2.25392 2.26681 2.27264 2.27574 2.28124 Beta virt. eigenvalues -- 2.29451 2.30486 2.31737 2.32476 2.33371 Beta virt. eigenvalues -- 2.33741 2.34990 2.36168 2.36508 2.37203 Beta virt. eigenvalues -- 2.38135 2.39082 2.41010 2.43457 2.43822 Beta virt. eigenvalues -- 2.44911 2.46456 2.47580 2.49167 2.50238 Beta virt. eigenvalues -- 2.50874 2.51524 2.52892 2.54984 2.56570 Beta virt. eigenvalues -- 2.57491 2.58451 2.61036 2.61542 2.62193 Beta virt. eigenvalues -- 2.65548 2.68094 2.69302 2.70654 2.71507 Beta virt. eigenvalues -- 2.71846 2.73595 2.74937 2.76042 2.78210 Beta virt. eigenvalues -- 2.79086 2.80975 2.82252 2.84525 2.87117 Beta virt. eigenvalues -- 2.88370 2.90041 2.91075 2.92738 2.94536 Beta virt. eigenvalues -- 2.98646 2.99056 3.02711 3.05045 3.05404 Beta virt. eigenvalues -- 3.06270 3.08219 3.09349 3.12075 3.14482 Beta virt. eigenvalues -- 3.15968 3.18052 3.19223 3.22625 3.23060 Beta virt. eigenvalues -- 3.23596 3.25769 3.27141 3.28978 3.29550 Beta virt. eigenvalues -- 3.32817 3.34018 3.35630 3.36630 3.37046 Beta virt. eigenvalues -- 3.38591 3.40107 3.41202 3.42714 3.44644 Beta virt. eigenvalues -- 3.45216 3.45619 3.46813 3.47434 3.49215 Beta virt. eigenvalues -- 3.50172 3.50848 3.52621 3.53000 3.53957 Beta virt. eigenvalues -- 3.54673 3.57263 3.58454 3.58801 3.59722 Beta virt. eigenvalues -- 3.61146 3.62264 3.62733 3.64096 3.65080 Beta virt. eigenvalues -- 3.66197 3.66657 3.67880 3.70140 3.70463 Beta virt. eigenvalues -- 3.70927 3.71329 3.72659 3.74051 3.74849 Beta virt. eigenvalues -- 3.75792 3.76544 3.77622 3.78502 3.78836 Beta virt. eigenvalues -- 3.80303 3.81328 3.82409 3.85460 3.85698 Beta virt. eigenvalues -- 3.86729 3.88427 3.88583 3.89685 3.91266 Beta virt. eigenvalues -- 3.92933 3.93901 3.94398 3.95411 3.97005 Beta virt. eigenvalues -- 3.98127 3.98534 4.00122 4.01380 4.02548 Beta virt. eigenvalues -- 4.03765 4.04018 4.05169 4.06672 4.07085 Beta virt. eigenvalues -- 4.07906 4.08466 4.08764 4.10791 4.12128 Beta virt. eigenvalues -- 4.12917 4.13988 4.15881 4.18086 4.19138 Beta virt. eigenvalues -- 4.19845 4.21440 4.22564 4.22973 4.23349 Beta virt. eigenvalues -- 4.24935 4.26639 4.28691 4.31321 4.31790 Beta virt. eigenvalues -- 4.34249 4.35409 4.36107 4.36914 4.39012 Beta virt. eigenvalues -- 4.40729 4.42119 4.42998 4.44155 4.44794 Beta virt. eigenvalues -- 4.46482 4.48305 4.48954 4.51112 4.52357 Beta virt. eigenvalues -- 4.52603 4.53405 4.54691 4.56583 4.57164 Beta virt. eigenvalues -- 4.59005 4.59927 4.61566 4.62248 4.62863 Beta virt. eigenvalues -- 4.63687 4.65299 4.66895 4.67888 4.70252 Beta virt. eigenvalues -- 4.71525 4.71930 4.74054 4.75027 4.77214 Beta virt. eigenvalues -- 4.78416 4.78850 4.79347 4.82088 4.83734 Beta virt. eigenvalues -- 4.84878 4.85111 4.88101 4.90156 4.90586 Beta virt. eigenvalues -- 4.92235 4.93711 4.95488 4.97071 4.98183 Beta virt. eigenvalues -- 5.00652 5.02194 5.03802 5.04732 5.05537 Beta virt. eigenvalues -- 5.06310 5.07594 5.09275 5.10234 5.12168 Beta virt. eigenvalues -- 5.13463 5.14063 5.15509 5.17368 5.17591 Beta virt. eigenvalues -- 5.18399 5.20235 5.21643 5.23337 5.24067 Beta virt. eigenvalues -- 5.25524 5.26056 5.27662 5.28142 5.29453 Beta virt. eigenvalues -- 5.33314 5.34021 5.34784 5.36378 5.38078 Beta virt. eigenvalues -- 5.41291 5.41977 5.43619 5.45114 5.48976 Beta virt. eigenvalues -- 5.50447 5.52252 5.54172 5.55216 5.57297 Beta virt. eigenvalues -- 5.59564 5.60418 5.63283 5.65418 5.67145 Beta virt. eigenvalues -- 5.70742 5.71466 5.72495 5.80168 5.82349 Beta virt. eigenvalues -- 5.86088 5.86672 5.89055 5.90553 5.92420 Beta virt. eigenvalues -- 5.93836 5.94057 5.97121 5.98165 6.01089 Beta virt. eigenvalues -- 6.04972 6.06488 6.08437 6.08983 6.12424 Beta virt. eigenvalues -- 6.12710 6.15766 6.22245 6.27083 6.30794 Beta virt. eigenvalues -- 6.33127 6.35828 6.36239 6.39699 6.43406 Beta virt. eigenvalues -- 6.44327 6.48922 6.51938 6.55650 6.56914 Beta virt. eigenvalues -- 6.58463 6.60800 6.62757 6.64075 6.66527 Beta virt. eigenvalues -- 6.69143 6.69665 6.70837 6.74417 6.74868 Beta virt. eigenvalues -- 6.78709 6.81080 6.81976 6.82419 6.91029 Beta virt. eigenvalues -- 6.91999 6.92816 6.94050 6.96091 6.99697 Beta virt. eigenvalues -- 7.01217 7.04060 7.07644 7.09918 7.11349 Beta virt. eigenvalues -- 7.12438 7.17492 7.22965 7.26712 7.29505 Beta virt. eigenvalues -- 7.32831 7.36537 7.39295 7.46701 7.51756 Beta virt. eigenvalues -- 7.55246 7.61406 7.75108 7.85564 7.86979 Beta virt. eigenvalues -- 8.03185 8.22021 8.36190 8.42635 13.84671 Beta virt. eigenvalues -- 15.33069 15.82499 16.03232 17.56030 17.86386 Beta virt. eigenvalues -- 18.16076 18.33721 18.72685 19.83844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.442664 0.379509 -0.033121 -0.005414 -0.066790 -0.078472 2 C 0.379509 6.999679 0.407523 0.523035 -0.836830 -0.139005 3 H -0.033121 0.407523 0.386670 -0.001756 -0.048101 0.021090 4 H -0.005414 0.523035 -0.001756 0.440587 -0.162647 0.012405 5 C -0.066790 -0.836830 -0.048101 -0.162647 7.150691 -0.688772 6 C -0.078472 -0.139005 0.021090 0.012405 -0.688772 7.167507 7 H 0.001965 0.039246 0.010798 0.000427 -0.129904 0.232176 8 H 0.006893 0.025717 -0.010274 0.007911 -0.049857 0.228432 9 C 0.015387 -0.037756 -0.009089 -0.000541 0.221739 -0.356943 10 H -0.007118 -0.010106 -0.000203 -0.003948 0.106123 -0.173408 11 C -0.000253 0.007024 -0.000458 0.002184 -0.138717 0.124570 12 H 0.000163 0.000854 -0.000190 0.000201 -0.001922 -0.005262 13 H -0.000039 0.003501 -0.000016 0.000143 -0.005797 -0.024112 14 H 0.000529 0.000635 -0.000019 0.000002 -0.015584 0.015147 15 C 0.021628 -0.119068 -0.027680 -0.036776 -0.671482 0.128223 16 H 0.002829 -0.024755 -0.005452 -0.006632 -0.015967 -0.019326 17 H 0.001461 0.010086 -0.004096 0.001384 -0.071434 -0.019653 18 H -0.004381 -0.014640 0.001583 -0.009371 -0.055527 0.005700 19 O 0.044676 0.061224 -0.006720 0.032619 -0.402982 0.117914 20 O -0.004817 0.016685 0.001654 -0.003647 -0.064198 -0.049911 21 O -0.006605 -0.024939 -0.001036 -0.002063 0.027610 0.082700 22 O 0.005626 0.017927 -0.000367 0.002393 0.003372 -0.024968 23 H -0.000752 -0.002702 0.001131 -0.000289 -0.002073 0.021677 7 8 9 10 11 12 1 H 0.001965 0.006893 0.015387 -0.007118 -0.000253 0.000163 2 C 0.039246 0.025717 -0.037756 -0.010106 0.007024 0.000854 3 H 0.010798 -0.010274 -0.009089 -0.000203 -0.000458 -0.000190 4 H 0.000427 0.007911 -0.000541 -0.003948 0.002184 0.000201 5 C -0.129904 -0.049857 0.221739 0.106123 -0.138717 -0.001922 6 C 0.232176 0.228432 -0.356943 -0.173408 0.124570 -0.005262 7 H 1.010057 -0.215593 -0.079127 -0.010622 -0.043558 -0.016272 8 H -0.215593 0.722675 -0.050650 0.010262 -0.054069 0.001632 9 C -0.079127 -0.050650 6.239438 0.227921 -0.409018 -0.026528 10 H -0.010622 0.010262 0.227921 0.835439 -0.310405 -0.020436 11 C -0.043558 -0.054069 -0.409018 -0.310405 6.797534 0.492557 12 H -0.016272 0.001632 -0.026528 -0.020436 0.492557 0.377847 13 H -0.023743 -0.003903 -0.038739 0.007437 0.384445 -0.001451 14 H 0.010683 -0.009569 -0.046539 -0.051698 0.460850 0.005177 15 C -0.103704 -0.042310 -0.017586 -0.000460 -0.004600 0.000049 16 H 0.002860 -0.023948 0.007835 0.000364 0.000426 -0.000209 17 H -0.044329 0.005109 0.000377 0.001630 0.001183 0.000532 18 H -0.009701 -0.000599 0.000592 -0.001371 0.000962 0.000269 19 O -0.011200 0.011561 0.043430 -0.026747 0.009543 -0.000092 20 O -0.033414 0.019727 -0.002724 -0.001108 0.007909 0.003087 21 O -0.018432 0.023325 -0.330796 -0.014538 0.081193 -0.002236 22 O 0.042583 -0.064625 -0.098862 0.008075 -0.034414 -0.004908 23 H -0.001327 0.006124 0.000854 0.008258 -0.009322 -0.000377 13 14 15 16 17 18 1 H -0.000039 0.000529 0.021628 0.002829 0.001461 -0.004381 2 C 0.003501 0.000635 -0.119068 -0.024755 0.010086 -0.014640 3 H -0.000016 -0.000019 -0.027680 -0.005452 -0.004096 0.001583 4 H 0.000143 0.000002 -0.036776 -0.006632 0.001384 -0.009371 5 C -0.005797 -0.015584 -0.671482 -0.015967 -0.071434 -0.055527 6 C -0.024112 0.015147 0.128223 -0.019326 -0.019653 0.005700 7 H -0.023743 0.010683 -0.103704 0.002860 -0.044329 -0.009701 8 H -0.003903 -0.009569 -0.042310 -0.023948 0.005109 -0.000599 9 C -0.038739 -0.046539 -0.017586 0.007835 0.000377 0.000592 10 H 0.007437 -0.051698 -0.000460 0.000364 0.001630 -0.001371 11 C 0.384445 0.460850 -0.004600 0.000426 0.001183 0.000962 12 H -0.001451 0.005177 0.000049 -0.000209 0.000532 0.000269 13 H 0.414112 -0.025908 0.001242 0.000280 0.000186 0.000076 14 H -0.025908 0.396225 0.001193 0.000237 -0.000107 0.000038 15 C 0.001242 0.001193 7.052525 0.457825 0.462217 0.424921 16 H 0.000280 0.000237 0.457825 0.378546 0.007141 -0.008567 17 H 0.000186 -0.000107 0.462217 0.007141 0.382254 -0.006495 18 H 0.000076 0.000038 0.424921 -0.008567 -0.006495 0.428549 19 O -0.000008 0.001752 0.022520 -0.006557 0.011023 -0.022117 20 O 0.001246 -0.000309 0.008670 -0.005260 0.008143 0.009668 21 O 0.005371 0.003753 -0.005939 -0.001957 0.000132 0.000803 22 O 0.016114 -0.003112 -0.000536 0.001147 -0.000011 -0.000796 23 H 0.010681 -0.003458 -0.000101 -0.000334 -0.000072 0.000011 19 20 21 22 23 1 H 0.044676 -0.004817 -0.006605 0.005626 -0.000752 2 C 0.061224 0.016685 -0.024939 0.017927 -0.002702 3 H -0.006720 0.001654 -0.001036 -0.000367 0.001131 4 H 0.032619 -0.003647 -0.002063 0.002393 -0.000289 5 C -0.402982 -0.064198 0.027610 0.003372 -0.002073 6 C 0.117914 -0.049911 0.082700 -0.024968 0.021677 7 H -0.011200 -0.033414 -0.018432 0.042583 -0.001327 8 H 0.011561 0.019727 0.023325 -0.064625 0.006124 9 C 0.043430 -0.002724 -0.330796 -0.098862 0.000854 10 H -0.026747 -0.001108 -0.014538 0.008075 0.008258 11 C 0.009543 0.007909 0.081193 -0.034414 -0.009322 12 H -0.000092 0.003087 -0.002236 -0.004908 -0.000377 13 H -0.000008 0.001246 0.005371 0.016114 0.010681 14 H 0.001752 -0.000309 0.003753 -0.003112 -0.003458 15 C 0.022520 0.008670 -0.005939 -0.000536 -0.000101 16 H -0.006557 -0.005260 -0.001957 0.001147 -0.000334 17 H 0.011023 0.008143 0.000132 -0.000011 -0.000072 18 H -0.022117 0.009668 0.000803 -0.000796 0.000011 19 O 8.767093 -0.320085 -0.000317 -0.000694 0.000082 20 O -0.320085 8.863912 0.000730 0.000042 -0.000014 21 O -0.000317 0.000730 8.858572 -0.152814 0.010906 22 O -0.000694 0.000042 -0.152814 8.430727 0.154613 23 H 0.000082 -0.000014 0.010906 0.154613 0.678986 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001311 -0.008094 0.004250 -0.007006 0.017335 -0.004615 2 C -0.008094 0.022825 -0.001443 0.009757 -0.026881 -0.004646 3 H 0.004250 -0.001443 -0.003715 0.000825 0.001664 -0.002451 4 H -0.007006 0.009757 0.000825 0.009989 -0.024736 0.003334 5 C 0.017335 -0.026881 0.001664 -0.024736 0.004861 0.032109 6 C -0.004615 -0.004646 -0.002451 0.003334 0.032109 0.012883 7 H 0.000784 -0.003826 -0.000435 -0.000950 0.024575 -0.013192 8 H -0.005183 0.009234 0.000909 0.003518 -0.062234 0.000427 9 C 0.001286 0.000246 0.001145 -0.000678 0.010355 -0.007459 10 H 0.000211 0.000479 -0.000131 -0.000011 -0.010616 0.006834 11 C -0.000739 -0.000144 -0.000047 0.000227 0.006609 -0.005291 12 H -0.000089 0.000197 0.000019 0.000049 -0.001189 0.000858 13 H -0.000024 0.000006 0.000009 0.000003 0.000615 -0.000013 14 H -0.000045 -0.000173 -0.000035 0.000015 0.001406 -0.001655 15 C 0.001324 -0.002166 -0.001752 0.002005 0.002286 0.009855 16 H 0.000625 -0.007247 -0.000653 -0.002231 0.021559 -0.007332 17 H -0.000183 0.003645 0.000074 0.001149 -0.012023 0.006720 18 H -0.000514 0.006242 0.000385 0.001947 -0.019245 0.003141 19 O -0.001214 0.010000 0.001339 0.005504 0.002182 -0.014507 20 O -0.000660 -0.000242 -0.000070 -0.000398 0.023978 -0.009244 21 O 0.000297 0.000050 0.000004 -0.000252 0.002228 -0.001991 22 O 0.000107 -0.000429 0.000149 -0.000063 0.000073 0.000020 23 H 0.000056 -0.000069 -0.000003 -0.000012 0.000189 -0.000140 7 8 9 10 11 12 1 H 0.000784 -0.005183 0.001286 0.000211 -0.000739 -0.000089 2 C -0.003826 0.009234 0.000246 0.000479 -0.000144 0.000197 3 H -0.000435 0.000909 0.001145 -0.000131 -0.000047 0.000019 4 H -0.000950 0.003518 -0.000678 -0.000011 0.000227 0.000049 5 C 0.024575 -0.062234 0.010355 -0.010616 0.006609 -0.001189 6 C -0.013192 0.000427 -0.007459 0.006834 -0.005291 0.000858 7 H 0.005368 -0.025045 0.009950 -0.000398 -0.002860 0.000146 8 H -0.025045 0.100180 -0.030818 0.001487 0.005111 0.000585 9 C 0.009950 -0.030818 0.022222 -0.003423 0.000248 -0.000630 10 H -0.000398 0.001487 -0.003423 -0.005307 0.004019 0.000340 11 C -0.002860 0.005111 0.000248 0.004019 -0.004847 -0.000005 12 H 0.000146 0.000585 -0.000630 0.000340 -0.000005 -0.000097 13 H 0.000024 -0.000390 0.000143 0.000115 -0.000142 -0.000279 14 H -0.000393 0.000266 0.001687 0.000914 -0.001413 0.000267 15 C 0.002684 0.000967 -0.000108 0.000000 0.001239 0.000112 16 H 0.002371 -0.007749 0.001204 0.000196 -0.000456 -0.000077 17 H -0.003120 0.005703 -0.001113 -0.000161 0.000472 0.000108 18 H -0.000934 0.002521 -0.000365 -0.000109 0.000206 0.000033 19 O 0.004199 -0.007593 0.006730 -0.000509 -0.001542 -0.000659 20 O -0.004216 0.007346 -0.005299 0.003345 -0.000565 0.000832 21 O -0.000433 0.001686 -0.001826 0.001030 -0.000897 0.000043 22 O 0.000389 -0.001584 0.000893 -0.000468 0.000022 -0.000063 23 H 0.000071 -0.000360 0.000399 -0.000024 -0.000149 -0.000009 13 14 15 16 17 18 1 H -0.000024 -0.000045 0.001324 0.000625 -0.000183 -0.000514 2 C 0.000006 -0.000173 -0.002166 -0.007247 0.003645 0.006242 3 H 0.000009 -0.000035 -0.001752 -0.000653 0.000074 0.000385 4 H 0.000003 0.000015 0.002005 -0.002231 0.001149 0.001947 5 C 0.000615 0.001406 0.002286 0.021559 -0.012023 -0.019245 6 C -0.000013 -0.001655 0.009855 -0.007332 0.006720 0.003141 7 H 0.000024 -0.000393 0.002684 0.002371 -0.003120 -0.000934 8 H -0.000390 0.000266 0.000967 -0.007749 0.005703 0.002521 9 C 0.000143 0.001687 -0.000108 0.001204 -0.001113 -0.000365 10 H 0.000115 0.000914 0.000000 0.000196 -0.000161 -0.000109 11 C -0.000142 -0.001413 0.001239 -0.000456 0.000472 0.000206 12 H -0.000279 0.000267 0.000112 -0.000077 0.000108 0.000033 13 H 0.000502 -0.000147 -0.000001 -0.000015 0.000023 0.000001 14 H -0.000147 -0.000515 0.000108 -0.000025 0.000020 0.000017 15 C -0.000001 0.000108 0.005991 0.004370 -0.005032 0.000711 16 H -0.000015 -0.000025 0.004370 0.005023 -0.002578 -0.006493 17 H 0.000023 0.000020 -0.005032 -0.002578 0.002569 0.002089 18 H 0.000001 0.000017 0.000711 -0.006493 0.002089 0.008288 19 O -0.000107 -0.000102 -0.018416 -0.003030 0.003211 0.007129 20 O -0.000048 -0.000084 -0.004562 0.002896 -0.005637 -0.004517 21 O 0.000035 -0.000237 0.000445 -0.000116 0.000049 0.000025 22 O -0.000175 0.000245 0.000035 0.000053 -0.000046 0.000006 23 H 0.000028 -0.000021 -0.000036 0.000016 -0.000013 -0.000004 19 20 21 22 23 1 H -0.001214 -0.000660 0.000297 0.000107 0.000056 2 C 0.010000 -0.000242 0.000050 -0.000429 -0.000069 3 H 0.001339 -0.000070 0.000004 0.000149 -0.000003 4 H 0.005504 -0.000398 -0.000252 -0.000063 -0.000012 5 C 0.002182 0.023978 0.002228 0.000073 0.000189 6 C -0.014507 -0.009244 -0.001991 0.000020 -0.000140 7 H 0.004199 -0.004216 -0.000433 0.000389 0.000071 8 H -0.007593 0.007346 0.001686 -0.001584 -0.000360 9 C 0.006730 -0.005299 -0.001826 0.000893 0.000399 10 H -0.000509 0.003345 0.001030 -0.000468 -0.000024 11 C -0.001542 -0.000565 -0.000897 0.000022 -0.000149 12 H -0.000659 0.000832 0.000043 -0.000063 -0.000009 13 H -0.000107 -0.000048 0.000035 -0.000175 0.000028 14 H -0.000102 -0.000084 -0.000237 0.000245 -0.000021 15 C -0.018416 -0.004562 0.000445 0.000035 -0.000036 16 H -0.003030 0.002896 -0.000116 0.000053 0.000016 17 H 0.003211 -0.005637 0.000049 -0.000046 -0.000013 18 H 0.007129 -0.004517 0.000025 0.000006 -0.000004 19 O 0.485082 -0.180798 0.000155 0.000314 0.000056 20 O -0.180798 0.880912 -0.000538 -0.000126 -0.000024 21 O 0.000155 -0.000538 0.000062 0.000267 -0.000105 22 O 0.000314 -0.000126 0.000267 0.000233 0.000162 23 H 0.000056 -0.000024 -0.000105 0.000162 -0.000029 Mulliken charges and spin densities: 1 2 1 H 0.284433 -0.000779 2 C -1.282845 0.007317 3 H 0.318130 0.000034 4 H 0.209794 0.001985 5 C 1.919047 -0.004899 6 C -0.577708 0.003646 7 H 0.390130 -0.005243 8 H 0.456030 -0.001014 9 C 0.747323 0.004789 10 H 0.426657 -0.002187 11 C -1.365567 -0.000946 12 H 0.197516 0.000491 13 H 0.278881 0.000164 14 H 0.260082 0.000101 15 C -1.550771 0.000061 16 H 0.259475 0.000311 17 H 0.253339 -0.004071 18 H 0.260396 0.000560 19 O -0.325918 0.297422 20 O -0.455987 0.702282 21 O -0.533422 -0.000018 22 O -0.296511 0.000014 23 H 0.127499 -0.000021 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.470488 0.008558 5 C 1.919047 -0.004899 6 C 0.268451 -0.002611 9 C 1.173980 0.002602 11 C -0.629089 -0.000190 15 C -0.777561 -0.003139 19 O -0.325918 0.297422 20 O -0.455987 0.702282 21 O -0.533422 -0.000018 22 O -0.169012 -0.000007 APT charges: 1 1 H 0.030527 2 C -0.025490 3 H 0.018518 4 H -0.004392 5 C 0.457044 6 C -0.068962 7 H 0.008703 8 H 0.025296 9 C 0.446594 10 H -0.011448 11 C -0.019156 12 H 0.012018 13 H 0.003257 14 H -0.015473 15 C -0.035007 16 H 0.015448 17 H 0.015088 18 H -0.006689 19 O -0.316838 20 O -0.141010 21 O -0.332365 22 O -0.304400 23 H 0.248736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019164 5 C 0.457044 6 C -0.034963 9 C 0.435145 11 C -0.019353 15 C -0.011160 19 O -0.316838 20 O -0.141010 21 O -0.332365 22 O -0.055664 Electronic spatial extent (au): = 1651.2909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9699 Y= -0.6807 Z= 1.5850 Tot= 2.6183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1143 YY= -63.5269 ZZ= -62.1401 XY= -6.7480 XZ= 1.2360 YZ= 0.4409 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8129 YY= -2.5998 ZZ= -1.2130 XY= -6.7480 XZ= 1.2360 YZ= 0.4409 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -45.4355 YYY= -0.5646 ZZZ= -4.2960 XYY= -4.9207 XXY= -12.4741 XXZ= 6.4128 XZZ= -1.0880 YZZ= -0.0308 YYZ= -0.1499 XYZ= 4.4901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.0061 YYYY= -563.2856 ZZZZ= -274.5067 XXXY= 35.4448 XXXZ= -9.6229 YYYX= 12.8046 YYYZ= -1.0515 ZZZX= -5.5766 ZZZY= -6.0996 XXYY= -313.1992 XXZZ= -261.8081 YYZZ= -137.1896 XXYZ= 1.8259 YYXZ= 2.9602 ZZXY= 6.7949 N-N= 6.079015775195D+02 E-N=-2.473869039713D+03 KE= 5.340873987610D+02 Exact polarizability: 100.093 1.576 97.376 -0.282 -0.069 82.788 Approx polarizability: 97.319 6.151 105.295 -2.344 -0.954 97.180 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00012 -0.51749 -0.18465 -0.17262 2 C(13) -0.00102 -1.14615 -0.40898 -0.38232 3 H(1) -0.00048 -2.12379 -0.75782 -0.70842 4 H(1) -0.00007 -0.31129 -0.11108 -0.10384 5 C(13) -0.00924 -10.39171 -3.70802 -3.46630 6 C(13) 0.00274 3.08196 1.09972 1.02803 7 H(1) -0.00013 -0.59692 -0.21300 -0.19911 8 H(1) -0.00042 -1.89664 -0.67677 -0.63265 9 C(13) -0.00061 -0.68260 -0.24357 -0.22769 10 H(1) 0.00000 -0.02063 -0.00736 -0.00688 11 C(13) 0.00000 -0.00160 -0.00057 -0.00053 12 H(1) 0.00001 0.04622 0.01649 0.01542 13 H(1) 0.00007 0.32415 0.11566 0.10812 14 H(1) 0.00004 0.18862 0.06731 0.06292 15 C(13) 0.00311 3.50076 1.24916 1.16773 16 H(1) -0.00036 -1.59970 -0.57081 -0.53360 17 H(1) -0.00012 -0.54062 -0.19291 -0.18033 18 H(1) -0.00024 -1.05349 -0.37591 -0.35141 19 O(17) 0.04024 -24.39528 -8.70484 -8.13739 20 O(17) 0.04006 -24.28156 -8.66427 -8.09946 21 O(17) -0.00002 0.01319 0.00471 0.00440 22 O(17) -0.00015 0.09264 0.03305 0.03090 23 H(1) 0.00000 -0.01672 -0.00597 -0.00558 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000796 0.004515 -0.003719 2 Atom -0.002259 0.007656 -0.005397 3 Atom -0.001120 0.003503 -0.002383 4 Atom -0.004306 0.008527 -0.004221 5 Atom -0.004099 0.005364 -0.001265 6 Atom 0.004287 -0.003538 -0.000749 7 Atom 0.002731 -0.006584 0.003853 8 Atom 0.000420 -0.000683 0.000262 9 Atom 0.007122 -0.003326 -0.003796 10 Atom 0.011703 -0.005689 -0.006013 11 Atom 0.003343 -0.001570 -0.001773 12 Atom 0.003546 -0.001613 -0.001933 13 Atom 0.001955 -0.001271 -0.000684 14 Atom 0.002332 -0.001123 -0.001209 15 Atom -0.007650 -0.005467 0.013118 16 Atom -0.003107 0.001528 0.001578 17 Atom -0.008034 -0.001396 0.009430 18 Atom -0.002027 0.003530 -0.001503 19 Atom 1.246184 -0.545251 -0.700934 20 Atom 2.231318 -0.983829 -1.247489 21 Atom 0.002840 -0.001060 -0.001781 22 Atom 0.001353 -0.000457 -0.000896 23 Atom 0.001100 -0.000417 -0.000683 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005764 0.002005 0.003081 2 Atom 0.004455 0.000169 -0.000868 3 Atom 0.002568 -0.000360 -0.001016 4 Atom 0.000531 0.000129 0.001455 5 Atom 0.007219 -0.004599 -0.008752 6 Atom -0.003256 -0.016681 0.004648 7 Atom 0.003061 -0.011374 -0.001460 8 Atom 0.002709 -0.003997 -0.002724 9 Atom 0.001975 -0.001428 -0.000192 10 Atom 0.000312 0.003622 0.000645 11 Atom -0.000495 -0.001211 -0.000038 12 Atom -0.001949 -0.001768 0.000626 13 Atom -0.000043 -0.001374 0.000029 14 Atom -0.000404 -0.000126 0.000042 15 Atom 0.000324 0.012780 -0.007655 16 Atom 0.001047 -0.000346 -0.004736 17 Atom -0.000893 0.002896 -0.008158 18 Atom -0.005275 0.003321 -0.005890 19 Atom -0.777230 0.492080 -0.234398 20 Atom -1.400883 0.909336 -0.356994 21 Atom 0.002172 0.000208 0.000096 22 Atom 0.001155 -0.000479 -0.000100 23 Atom 0.000745 -0.000278 -0.000098 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0048 -2.542 -0.907 -0.848 -0.2266 -0.1772 0.9577 1 H(1) Bbb -0.0045 -2.392 -0.854 -0.798 0.8240 -0.5591 0.0915 Bcc 0.0092 4.934 1.761 1.646 0.5193 0.8099 0.2727 Baa -0.0056 -0.748 -0.267 -0.249 -0.2440 0.1451 0.9588 2 C(13) Bbb -0.0038 -0.514 -0.183 -0.171 0.9021 -0.3288 0.2794 Bcc 0.0094 1.262 0.450 0.421 0.3558 0.9332 -0.0507 Baa -0.0026 -1.369 -0.489 -0.457 -0.1849 0.2379 0.9535 3 H(1) Bbb -0.0022 -1.196 -0.427 -0.399 0.8973 -0.3548 0.2626 Bcc 0.0048 2.565 0.915 0.856 0.4008 0.9042 -0.1479 Baa -0.0044 -2.364 -0.844 -0.789 -0.5552 -0.0703 0.8287 4 H(1) Bbb -0.0043 -2.285 -0.815 -0.762 0.8307 -0.0967 0.5483 Bcc 0.0087 4.649 1.659 1.551 0.0416 0.9928 0.1121 Baa -0.0080 -1.075 -0.384 -0.359 0.8454 -0.5240 -0.1035 5 C(13) Bbb -0.0072 -0.965 -0.344 -0.322 0.3479 0.3933 0.8511 Bcc 0.0152 2.040 0.728 0.680 0.4053 0.7555 -0.5148 Baa -0.0153 -2.051 -0.732 -0.684 0.6310 -0.1279 0.7652 6 C(13) Bbb -0.0046 -0.624 -0.223 -0.208 0.2571 0.9651 -0.0507 Bcc 0.0199 2.675 0.954 0.892 0.7320 -0.2287 -0.6418 Baa -0.0089 -4.738 -1.690 -1.580 0.6566 -0.5421 0.5244 7 H(1) Bbb -0.0063 -3.342 -1.192 -1.115 0.3099 0.8277 0.4678 Bcc 0.0151 8.079 2.883 2.695 -0.6877 -0.1447 0.7115 Baa -0.0037 -1.952 -0.697 -0.651 0.6846 0.0430 0.7277 8 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.3728 0.8785 0.2988 Bcc 0.0064 3.424 1.222 1.142 0.6264 0.4759 -0.6174 Baa -0.0040 -0.536 -0.191 -0.179 0.1585 -0.1915 0.9686 9 C(13) Bbb -0.0037 -0.493 -0.176 -0.164 -0.1482 0.9653 0.2151 Bcc 0.0077 1.028 0.367 0.343 0.9762 0.1776 -0.1247 Baa -0.0070 -3.725 -1.329 -1.242 -0.1672 -0.4078 0.8976 10 H(1) Bbb -0.0054 -2.904 -1.036 -0.969 -0.1003 0.9128 0.3960 Bcc 0.0124 6.629 2.365 2.211 0.9808 0.0238 0.1935 Baa -0.0021 -0.280 -0.100 -0.094 0.2333 0.2910 0.9279 11 C(13) Bbb -0.0016 -0.211 -0.075 -0.070 0.0210 0.9525 -0.3040 Bcc 0.0037 0.491 0.175 0.164 0.9722 -0.0904 -0.2161 Baa -0.0025 -1.315 -0.469 -0.439 0.2061 -0.2276 0.9517 12 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.3540 0.9240 0.1443 Bcc 0.0047 2.522 0.900 0.841 0.9122 -0.3072 -0.2710 Baa -0.0013 -0.683 -0.244 -0.228 -0.2500 0.7499 -0.6124 13 H(1) Bbb -0.0013 -0.673 -0.240 -0.224 0.3022 0.6614 0.6865 Bcc 0.0025 1.356 0.484 0.452 0.9199 -0.0134 -0.3920 Baa -0.0012 -0.654 -0.233 -0.218 -0.0164 -0.4271 0.9040 14 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 0.1192 0.8969 0.4259 Bcc 0.0024 1.272 0.454 0.424 0.9927 -0.1147 -0.0363 Baa -0.0153 -2.047 -0.730 -0.683 0.7961 -0.3891 -0.4636 15 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 0.4608 0.8862 0.0475 Bcc 0.0210 2.813 1.004 0.938 0.3924 -0.2515 0.8848 Baa -0.0037 -1.970 -0.703 -0.657 0.7127 -0.5443 -0.4424 16 H(1) Bbb -0.0027 -1.440 -0.514 -0.480 0.6938 0.4542 0.5589 Bcc 0.0064 3.410 1.217 1.137 0.1033 0.7053 -0.7014 Baa -0.0086 -4.563 -1.628 -1.522 0.9705 -0.1182 -0.2100 17 H(1) Bbb -0.0057 -3.016 -1.076 -1.006 0.2012 0.8773 0.4358 Bcc 0.0142 7.579 2.704 2.528 0.1327 -0.4652 0.8752 Baa -0.0054 -2.901 -1.035 -0.968 0.3230 0.6449 0.6927 18 H(1) Bbb -0.0051 -2.709 -0.967 -0.904 0.8353 0.1499 -0.5290 Bcc 0.0105 5.611 2.002 1.871 -0.4450 0.7494 -0.4903 Baa -0.8771 63.469 22.647 21.171 0.1224 0.7476 0.6527 19 O(17) Bbb -0.7841 56.737 20.245 18.926 -0.3927 -0.5675 0.7237 Bcc 1.6612 -120.206 -42.893 -40.097 0.9115 -0.3449 0.2241 Baa -1.5140 109.554 39.092 36.543 0.2579 0.9065 0.3342 20 O(17) Bbb -1.4676 106.197 37.894 35.424 -0.3185 -0.2468 0.9152 Bcc 2.9817 -215.751 -76.985 -71.967 0.9122 -0.3425 0.2250 Baa -0.0020 0.147 0.052 0.049 -0.4069 0.9134 -0.0127 21 O(17) Bbb -0.0018 0.130 0.046 0.043 -0.0424 -0.0050 0.9991 Bcc 0.0038 -0.276 -0.099 -0.092 0.9125 0.4071 0.0408 Baa -0.0011 0.081 0.029 0.027 -0.4258 0.6495 -0.6300 22 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.1631 0.6298 0.7595 Bcc 0.0020 -0.144 -0.051 -0.048 0.8900 0.4261 -0.1622 Baa -0.0007 -0.393 -0.140 -0.131 0.3484 -0.5865 0.7312 23 H(1) Bbb -0.0007 -0.378 -0.135 -0.126 -0.1933 0.7183 0.6683 Bcc 0.0014 0.771 0.275 0.257 0.9172 0.3742 -0.1368 --------------------------------------------------------------------------------- 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 --- -3.6865 -0.0015 -0.0011 -0.0005 2.7500 6.4353 Low frequencies --- 33.0980 62.3454 119.2182 Diagonal vibrational polarizability: 34.1096665 36.5077134 71.3176670 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 -- 33.0062 62.3397 119.2159 Red. masses -- 4.8420 4.5430 6.1917 Frc consts -- 0.0031 0.0104 0.0518 IR Inten -- 2.0380 3.7521 1.0128 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.17 0.20 -0.01 -0.13 0.11 0.06 -0.10 0.07 2 6 -0.05 -0.09 0.18 0.14 -0.07 0.02 0.11 -0.01 0.06 3 1 -0.01 -0.04 0.28 0.32 -0.16 0.07 0.19 -0.03 0.11 4 1 -0.06 -0.12 0.17 0.15 0.07 -0.11 0.13 0.05 0.04 5 6 -0.02 -0.02 0.05 0.06 -0.05 0.02 0.04 0.04 0.00 6 6 0.01 0.02 0.06 0.02 -0.16 0.05 -0.01 -0.04 0.02 7 1 0.03 0.00 0.08 -0.04 -0.23 0.20 -0.05 -0.03 0.03 8 1 -0.02 0.02 0.05 -0.02 -0.28 -0.07 0.03 -0.08 0.01 9 6 0.02 0.10 0.08 0.08 -0.06 0.01 -0.05 -0.06 0.04 10 1 0.03 0.26 0.15 0.15 -0.10 0.03 -0.07 -0.01 0.05 11 6 -0.04 -0.03 0.21 0.17 0.04 -0.02 -0.08 -0.12 0.10 12 1 -0.09 -0.03 0.37 0.26 -0.01 -0.04 -0.12 -0.09 0.08 13 1 -0.06 -0.19 0.15 0.12 0.10 -0.02 0.00 -0.15 0.12 14 1 -0.03 0.04 0.22 0.20 0.11 -0.04 -0.13 -0.17 0.15 15 6 0.03 0.08 0.03 0.12 0.03 -0.01 0.10 0.17 -0.03 16 1 0.06 0.17 0.13 0.17 0.05 0.05 0.20 0.13 -0.02 17 1 0.08 0.14 -0.08 0.11 0.07 -0.07 0.01 0.20 -0.04 18 1 0.01 0.02 0.03 0.11 0.04 -0.03 0.13 0.28 -0.06 19 8 -0.06 -0.10 -0.05 -0.03 0.00 0.02 -0.11 0.06 -0.07 20 8 -0.08 -0.05 -0.17 -0.29 0.09 -0.02 0.35 -0.09 0.01 21 8 0.08 0.15 -0.11 -0.01 0.01 -0.01 -0.02 -0.06 -0.01 22 8 0.10 -0.06 -0.23 -0.20 0.13 -0.04 -0.32 0.09 -0.08 23 1 0.09 -0.10 -0.22 -0.15 0.27 -0.11 -0.26 0.20 -0.28 4 5 6 A A A Frequencies -- 161.4435 176.8610 209.8707 Red. masses -- 3.8389 2.7561 1.1276 Frc consts -- 0.0590 0.0508 0.0293 IR Inten -- 0.3651 3.9310 1.6718 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.09 -0.15 -0.09 -0.16 0.11 0.37 0.06 -0.22 2 6 0.04 0.03 -0.05 0.14 -0.04 -0.02 0.02 -0.02 0.01 3 1 -0.13 0.09 -0.13 0.44 -0.19 0.06 -0.35 0.14 -0.11 4 1 0.05 -0.07 0.10 0.18 0.19 -0.22 0.04 -0.26 0.35 5 6 0.05 0.01 -0.02 0.01 -0.01 -0.03 0.00 0.00 0.00 6 6 0.06 0.08 -0.09 -0.05 -0.06 -0.10 -0.01 -0.02 -0.02 7 1 0.07 0.12 -0.16 -0.08 -0.08 -0.04 -0.02 -0.03 -0.01 8 1 0.09 0.14 -0.01 -0.05 -0.10 -0.14 -0.01 -0.03 -0.02 9 6 -0.03 0.01 -0.01 -0.07 0.01 -0.05 -0.01 -0.01 -0.01 10 1 -0.14 0.09 -0.03 -0.11 0.00 -0.07 -0.01 -0.01 -0.01 11 6 -0.08 -0.13 0.14 0.06 0.06 0.08 0.05 0.02 0.03 12 1 -0.20 -0.04 0.03 0.15 0.01 0.05 0.08 0.01 -0.01 13 1 0.15 -0.18 0.22 0.15 0.05 0.12 0.09 0.04 0.05 14 1 -0.25 -0.27 0.30 0.00 0.13 0.18 0.02 0.04 0.07 15 6 -0.08 -0.06 0.09 -0.08 0.08 0.08 0.00 0.04 0.01 16 1 -0.22 0.01 0.08 -0.17 0.20 0.15 0.14 -0.24 -0.19 17 1 -0.06 -0.05 0.09 -0.09 0.14 -0.02 -0.28 -0.03 0.25 18 1 -0.07 -0.15 0.21 -0.06 -0.02 0.22 0.13 0.38 -0.02 19 8 0.26 -0.08 0.02 0.06 -0.02 -0.01 -0.01 0.00 -0.01 20 8 -0.08 0.07 -0.11 0.05 -0.02 0.00 -0.01 0.00 0.00 21 8 0.02 -0.04 0.01 -0.19 0.07 -0.03 -0.04 0.01 -0.01 22 8 -0.13 0.09 0.01 0.06 -0.07 0.02 0.01 -0.02 0.00 23 1 -0.10 0.13 -0.11 0.04 0.03 0.33 0.01 0.05 0.09 7 8 9 A A A Frequencies -- 236.0219 244.5232 253.7969 Red. masses -- 1.1314 1.2096 1.5193 Frc consts -- 0.0371 0.0426 0.0577 IR Inten -- 19.4150 4.9567 57.1006 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 -0.04 0.20 0.14 -0.16 -0.19 0.03 0.14 2 6 0.04 0.00 -0.02 -0.04 0.03 -0.01 -0.05 0.04 0.03 3 1 0.04 -0.02 -0.05 -0.34 0.16 -0.11 0.08 0.00 0.10 4 1 0.06 0.03 -0.01 -0.06 -0.18 0.21 -0.08 0.08 -0.12 5 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.03 6 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.02 0.03 0.02 7 1 0.00 -0.02 0.02 -0.02 -0.03 0.04 0.00 0.06 -0.01 8 1 0.01 -0.03 0.00 0.01 -0.06 -0.01 0.05 0.04 0.05 9 6 -0.01 0.01 0.02 0.00 -0.03 0.01 -0.01 -0.02 0.02 10 1 0.00 0.01 0.02 0.01 -0.05 0.01 0.00 -0.03 0.01 11 6 -0.03 0.00 -0.01 0.04 0.01 0.00 -0.02 0.00 -0.03 12 1 0.08 -0.15 0.47 0.12 -0.05 0.11 0.01 -0.06 0.16 13 1 -0.42 -0.23 -0.26 -0.06 -0.02 -0.05 -0.20 -0.06 -0.12 14 1 0.25 0.36 -0.23 0.12 0.14 -0.05 0.10 0.12 -0.15 15 6 -0.02 0.00 0.02 0.02 0.03 0.00 0.05 -0.03 -0.01 16 1 -0.01 -0.06 -0.03 -0.13 0.37 0.26 0.14 -0.20 -0.13 17 1 -0.09 -0.01 0.08 0.29 0.14 -0.30 -0.04 -0.10 0.14 18 1 0.02 0.07 0.03 -0.12 -0.35 0.07 0.08 0.14 -0.09 19 8 0.02 -0.01 -0.01 0.01 0.02 0.00 0.07 -0.01 0.02 20 8 0.01 0.00 -0.04 0.02 0.02 -0.01 0.01 0.03 -0.04 21 8 -0.01 0.01 0.02 -0.03 -0.01 0.01 -0.05 0.00 0.01 22 8 -0.01 0.02 0.04 -0.03 -0.06 -0.03 -0.05 -0.09 -0.06 23 1 -0.06 -0.32 -0.23 -0.01 0.10 0.11 0.05 0.58 0.48 10 11 12 A A A Frequencies -- 270.0624 280.6898 322.2657 Red. masses -- 1.7395 3.4696 2.5392 Frc consts -- 0.0747 0.1611 0.1554 IR Inten -- 27.0220 5.1705 0.7673 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.07 -0.11 0.10 0.21 -0.13 -0.29 -0.05 0.15 2 6 0.07 -0.05 -0.03 0.07 0.10 -0.13 -0.13 0.01 0.03 3 1 0.01 -0.05 -0.08 0.11 -0.07 -0.30 0.00 0.02 0.16 4 1 0.12 -0.05 0.09 0.13 0.28 -0.18 -0.18 0.01 -0.11 5 6 -0.02 -0.03 -0.03 -0.04 0.01 0.05 -0.03 0.02 -0.03 6 6 -0.01 -0.02 -0.02 -0.03 -0.04 0.12 0.03 0.05 -0.07 7 1 0.03 -0.04 0.01 -0.02 -0.08 0.19 0.05 0.11 -0.18 8 1 -0.04 -0.02 -0.05 -0.04 -0.10 0.06 0.03 0.14 0.00 9 6 0.03 0.03 -0.02 0.04 -0.01 0.10 0.06 -0.06 -0.09 10 1 0.02 0.09 0.00 0.11 -0.04 0.12 0.00 -0.06 -0.11 11 6 -0.08 -0.07 0.00 0.05 0.06 -0.01 0.18 -0.07 0.09 12 1 -0.15 -0.07 0.20 0.07 0.08 -0.18 0.35 -0.21 0.31 13 1 -0.18 -0.21 -0.09 0.09 0.22 0.07 0.17 -0.23 0.02 14 1 0.00 -0.01 -0.08 0.03 -0.03 -0.01 0.20 0.24 0.17 15 6 -0.04 0.01 0.00 -0.15 -0.04 0.14 -0.11 0.05 0.04 16 1 -0.09 0.10 0.06 -0.27 -0.07 0.04 -0.16 0.00 -0.03 17 1 -0.01 0.05 -0.08 -0.23 -0.07 0.23 -0.22 0.04 0.10 18 1 -0.05 -0.07 0.06 -0.09 -0.02 0.26 -0.04 0.10 0.14 19 8 -0.07 0.00 -0.02 -0.12 -0.01 -0.02 -0.06 0.06 -0.03 20 8 -0.02 -0.04 0.04 0.06 0.01 -0.20 -0.01 0.02 0.04 21 8 0.06 0.01 -0.01 0.11 -0.04 0.05 0.07 -0.10 -0.02 22 8 0.07 0.10 0.04 -0.02 -0.06 -0.04 -0.01 0.01 0.00 23 1 0.14 0.64 0.46 0.03 0.20 0.05 0.02 0.12 -0.01 13 14 15 A A A Frequencies -- 349.8359 364.0993 405.3632 Red. masses -- 2.7623 3.2791 2.3837 Frc consts -- 0.1992 0.2561 0.2308 IR Inten -- 5.3260 7.2846 2.9762 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.29 -0.08 -0.12 0.15 -0.08 0.12 0.30 -0.07 2 6 0.14 -0.11 0.02 -0.07 0.01 -0.15 0.05 0.09 -0.07 3 1 0.16 -0.09 0.06 -0.03 -0.09 -0.24 0.02 -0.08 -0.30 4 1 0.23 -0.05 0.20 -0.08 0.09 -0.27 0.09 0.21 -0.13 5 6 -0.01 -0.01 -0.06 -0.04 -0.05 -0.05 0.00 -0.04 0.12 6 6 0.06 0.15 -0.04 0.02 0.02 0.01 0.03 0.11 0.00 7 1 0.23 0.25 -0.30 0.09 0.00 -0.01 0.11 0.28 -0.35 8 1 0.13 0.37 0.19 0.04 0.03 0.04 0.02 0.42 0.26 9 6 -0.04 0.05 0.05 0.00 0.03 0.07 0.00 -0.03 -0.07 10 1 -0.11 0.01 0.00 0.00 0.02 0.06 -0.01 -0.04 -0.08 11 6 0.00 0.12 0.01 -0.02 0.07 0.00 0.04 -0.05 0.01 12 1 0.08 0.07 0.01 -0.01 0.07 -0.05 0.05 -0.07 0.07 13 1 -0.07 0.19 0.01 -0.06 0.15 0.01 0.08 -0.14 0.00 14 1 0.04 0.19 -0.02 0.01 0.04 -0.05 0.01 0.01 0.07 15 6 -0.04 -0.07 -0.05 -0.01 0.24 -0.02 0.11 -0.01 0.05 16 1 -0.15 -0.03 -0.06 0.19 0.24 0.10 0.22 0.00 0.12 17 1 0.05 -0.10 -0.04 -0.26 0.39 -0.17 0.17 0.01 -0.01 18 1 -0.08 -0.19 -0.02 0.11 0.44 0.03 0.07 -0.01 -0.05 19 8 -0.05 0.03 -0.04 0.10 -0.13 0.00 -0.11 -0.07 0.06 20 8 -0.04 -0.01 0.07 -0.07 -0.13 0.11 -0.04 -0.07 -0.01 21 8 0.05 -0.03 0.08 0.09 -0.02 0.06 -0.08 0.02 -0.05 22 8 -0.09 -0.12 -0.06 -0.03 -0.05 -0.03 0.00 0.02 0.00 23 1 -0.05 0.03 -0.06 0.00 0.07 -0.04 -0.02 -0.06 0.02 16 17 18 A A A Frequencies -- 462.3399 538.5522 566.1857 Red. masses -- 2.6744 3.0302 3.5998 Frc consts -- 0.3368 0.5178 0.6799 IR Inten -- 11.2543 6.6584 1.2290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.03 0.04 -0.03 0.26 0.12 0.18 -0.07 -0.04 2 6 -0.05 -0.04 -0.03 0.02 0.16 0.06 0.08 0.14 0.08 3 1 -0.09 0.04 0.04 -0.03 0.21 0.08 0.15 0.10 0.09 4 1 -0.15 -0.17 -0.13 -0.07 0.05 -0.04 0.22 0.29 0.27 5 6 0.11 -0.04 -0.06 0.16 0.11 -0.03 -0.09 0.17 -0.04 6 6 0.17 -0.02 0.01 0.03 0.01 -0.10 -0.01 0.06 0.11 7 1 0.24 0.05 -0.16 -0.15 -0.16 0.30 -0.11 0.06 0.17 8 1 0.27 0.09 0.16 -0.05 -0.30 -0.42 0.07 -0.06 0.05 9 6 0.10 -0.03 0.08 -0.02 0.08 -0.06 0.11 -0.05 0.04 10 1 0.12 -0.05 0.08 -0.15 0.07 -0.13 0.20 -0.12 0.05 11 6 -0.01 -0.08 -0.07 -0.04 0.06 0.01 0.10 -0.14 -0.05 12 1 -0.24 0.05 -0.11 -0.06 0.06 0.06 -0.03 -0.07 -0.01 13 1 -0.10 -0.06 -0.10 -0.01 -0.01 0.00 0.12 -0.22 -0.07 14 1 0.04 -0.35 -0.22 -0.07 0.09 0.05 0.10 -0.26 -0.07 15 6 -0.03 0.02 0.11 0.08 -0.04 0.09 -0.14 0.03 -0.16 16 1 -0.20 0.05 0.05 -0.16 -0.07 -0.07 -0.22 0.00 -0.24 17 1 -0.20 0.05 0.14 0.14 -0.16 0.27 0.01 -0.07 -0.06 18 1 0.10 0.01 0.37 0.08 -0.16 0.20 -0.22 -0.06 -0.24 19 8 -0.05 0.06 -0.08 -0.07 -0.05 -0.11 0.05 -0.09 -0.04 20 8 -0.02 0.01 0.03 -0.07 -0.14 0.06 -0.05 -0.11 0.04 21 8 -0.10 0.13 0.02 0.03 -0.03 0.04 -0.07 0.08 0.01 22 8 -0.02 -0.02 -0.01 -0.03 -0.04 0.01 -0.01 -0.01 0.00 23 1 -0.05 -0.13 -0.01 -0.01 0.01 -0.02 -0.03 -0.08 0.01 19 20 21 A A A Frequencies -- 609.9808 765.9952 829.4661 Red. masses -- 2.9059 4.8106 3.3770 Frc consts -- 0.6370 1.6630 1.3689 IR Inten -- 0.3306 5.4627 5.3012 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.05 -0.05 -0.08 0.01 0.09 -0.07 -0.34 -0.15 2 6 -0.01 -0.06 -0.03 0.04 0.10 0.03 -0.02 -0.11 -0.13 3 1 -0.01 -0.11 -0.08 0.01 0.33 0.28 0.03 0.02 0.08 4 1 0.02 -0.01 -0.01 -0.07 -0.11 0.02 -0.03 -0.22 -0.04 5 6 -0.05 -0.05 0.04 0.08 0.06 -0.09 0.09 0.11 -0.10 6 6 -0.01 0.04 -0.07 0.14 -0.12 -0.21 0.08 0.14 0.21 7 1 0.00 -0.13 0.22 0.20 -0.09 -0.30 -0.04 0.03 0.47 8 1 -0.32 -0.07 -0.33 0.28 -0.08 -0.11 0.07 -0.13 -0.04 9 6 0.14 0.17 -0.12 0.00 -0.04 0.05 0.03 0.05 -0.05 10 1 0.03 -0.01 -0.25 -0.16 0.09 0.02 0.13 -0.04 -0.04 11 6 0.05 -0.05 -0.04 -0.02 0.02 0.03 -0.03 0.05 -0.01 12 1 -0.28 0.09 0.18 -0.04 0.05 -0.09 -0.03 0.03 0.12 13 1 0.20 -0.45 -0.12 -0.20 0.20 0.01 0.15 -0.13 0.01 14 1 -0.06 -0.23 0.04 0.10 -0.08 -0.16 -0.17 0.15 0.19 15 6 0.00 0.00 -0.01 -0.09 0.03 -0.12 0.03 0.03 -0.02 16 1 0.14 0.00 0.06 -0.13 0.05 -0.13 -0.25 0.07 -0.14 17 1 -0.01 0.05 -0.08 -0.10 0.05 -0.15 -0.08 0.00 0.08 18 1 -0.01 0.08 -0.10 -0.09 0.03 -0.12 0.13 -0.04 0.25 19 8 -0.03 0.01 0.08 -0.14 -0.12 0.34 -0.05 -0.06 0.12 20 8 0.03 0.05 -0.03 0.02 0.01 -0.07 0.01 0.00 -0.02 21 8 0.02 0.08 0.14 0.03 0.02 0.03 -0.07 -0.10 -0.12 22 8 -0.08 -0.12 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.04 23 1 -0.06 -0.06 -0.04 0.01 0.02 -0.03 -0.03 -0.05 0.07 22 23 24 A A A Frequencies -- 855.9236 900.5625 939.3775 Red. masses -- 3.2296 1.6906 2.4196 Frc consts -- 1.3940 0.8078 1.2580 IR Inten -- 5.1829 1.2120 15.1302 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.29 0.15 0.10 0.00 -0.08 -0.05 -0.23 -0.09 2 6 0.03 0.10 0.11 -0.05 -0.03 0.02 -0.02 -0.01 -0.06 3 1 -0.02 0.03 -0.03 0.03 -0.26 -0.19 0.03 0.08 0.10 4 1 0.02 0.15 0.03 0.11 0.24 0.09 0.00 -0.06 0.05 5 6 -0.01 -0.12 0.06 -0.06 -0.01 0.05 -0.04 0.08 -0.04 6 6 0.11 -0.11 0.05 0.16 0.09 -0.05 -0.12 -0.02 -0.08 7 1 0.31 -0.08 -0.12 0.04 -0.11 0.37 -0.13 0.09 -0.24 8 1 0.07 0.06 0.18 0.10 -0.24 -0.37 -0.10 0.12 0.06 9 6 0.12 0.08 -0.06 0.01 0.01 0.04 0.09 0.05 0.07 10 1 0.24 0.01 -0.03 -0.22 0.18 0.01 0.16 0.26 0.19 11 6 -0.06 0.16 0.04 0.01 -0.04 0.03 0.07 0.01 0.07 12 1 -0.37 0.30 0.24 0.11 -0.06 -0.18 -0.22 0.20 -0.03 13 1 0.01 -0.14 -0.03 -0.20 0.27 0.05 -0.23 0.11 -0.03 14 1 -0.16 0.00 0.12 0.18 -0.06 -0.19 0.27 -0.35 -0.28 15 6 -0.10 -0.01 -0.08 -0.03 -0.01 0.02 0.06 0.02 0.08 16 1 0.00 0.03 0.01 0.17 -0.03 0.11 0.07 -0.06 0.01 17 1 -0.20 0.08 -0.20 0.03 0.03 -0.07 0.25 -0.09 0.18 18 1 -0.06 0.07 -0.08 -0.08 0.07 -0.15 -0.04 -0.05 -0.06 19 8 0.02 0.03 -0.05 -0.01 0.02 -0.01 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 8 -0.04 -0.11 -0.14 -0.04 -0.04 -0.06 0.03 -0.02 -0.14 22 8 -0.04 -0.04 0.07 0.00 0.01 0.01 -0.06 -0.06 0.11 23 1 -0.04 -0.03 0.06 -0.01 -0.03 0.03 -0.03 0.02 0.03 25 26 27 A A A Frequencies -- 954.6357 972.7007 1001.3586 Red. masses -- 1.4278 2.0379 2.2722 Frc consts -- 0.7667 1.1360 1.3424 IR Inten -- 0.5641 2.4610 4.2438 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.42 0.17 -0.05 0.15 0.14 0.04 -0.08 -0.08 2 6 0.03 -0.11 0.04 0.06 0.05 0.03 -0.04 -0.02 0.00 3 1 -0.17 -0.24 -0.30 -0.03 0.19 0.12 0.02 -0.12 -0.07 4 1 -0.11 -0.11 -0.32 -0.07 -0.15 -0.07 0.05 0.12 0.05 5 6 0.06 0.01 0.06 0.06 -0.09 0.00 -0.04 0.05 0.00 6 6 -0.02 0.01 -0.01 -0.04 0.05 0.05 0.08 -0.07 -0.01 7 1 -0.05 0.02 -0.01 0.04 -0.01 0.10 0.14 -0.05 -0.08 8 1 -0.08 0.04 -0.01 -0.26 0.10 -0.02 0.35 -0.13 0.09 9 6 0.00 0.01 0.01 -0.05 0.08 0.00 -0.05 -0.03 -0.03 10 1 -0.02 0.06 0.01 -0.11 0.31 0.07 0.15 -0.02 0.05 11 6 0.01 -0.01 0.01 0.01 -0.11 -0.02 -0.08 -0.01 -0.08 12 1 0.01 0.00 -0.04 0.34 -0.26 -0.23 0.24 -0.21 0.01 13 1 -0.05 0.05 0.01 -0.01 0.18 0.06 0.25 -0.09 0.03 14 1 0.05 -0.04 -0.05 0.10 0.09 -0.07 -0.27 0.36 0.28 15 6 -0.03 0.10 -0.07 -0.01 -0.05 -0.08 -0.01 0.04 0.06 16 1 -0.32 -0.04 -0.36 -0.07 0.10 0.05 0.09 -0.08 -0.01 17 1 0.19 -0.15 0.25 -0.35 0.12 -0.23 0.26 -0.08 0.14 18 1 -0.17 -0.16 -0.12 0.18 0.06 0.22 -0.17 -0.03 -0.21 19 8 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.05 0.06 -0.08 0.09 0.14 -0.07 22 8 -0.01 -0.01 0.01 -0.05 -0.06 0.09 -0.06 -0.08 0.11 23 1 0.00 0.00 0.00 -0.02 0.03 0.01 -0.01 0.08 -0.03 28 29 30 A A A Frequencies -- 1033.3327 1079.6279 1123.0212 Red. masses -- 1.3702 2.0098 2.1602 Frc consts -- 0.8620 1.3802 1.6052 IR Inten -- 1.4806 5.6006 9.4545 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 -0.05 -0.15 0.01 -0.14 -0.08 -0.09 -0.27 -0.08 2 6 -0.09 0.00 0.05 -0.04 0.04 -0.01 0.00 0.03 -0.08 3 1 0.08 -0.32 -0.19 0.06 0.02 0.05 0.08 0.18 0.19 4 1 0.16 0.42 0.20 0.07 0.14 0.16 0.00 -0.12 0.11 5 6 0.00 0.00 -0.01 -0.07 -0.02 -0.02 -0.01 -0.03 0.08 6 6 -0.01 -0.02 -0.03 0.02 -0.11 0.04 0.04 -0.01 0.04 7 1 -0.13 0.06 -0.09 0.48 -0.18 -0.12 -0.04 0.02 0.02 8 1 -0.02 0.01 0.00 -0.08 0.13 0.18 -0.36 0.14 -0.04 9 6 0.00 -0.04 -0.02 -0.01 0.18 -0.01 0.14 -0.11 -0.14 10 1 0.00 -0.03 -0.02 -0.13 0.30 -0.01 -0.03 -0.10 -0.22 11 6 0.00 0.02 0.02 0.00 -0.08 -0.03 -0.11 0.00 0.10 12 1 -0.06 0.05 0.02 0.23 -0.18 -0.15 0.08 -0.05 -0.16 13 1 -0.05 0.02 0.00 0.06 0.07 0.04 -0.31 0.45 0.18 14 1 0.01 -0.03 -0.02 0.05 0.08 -0.04 0.05 0.19 -0.05 15 6 0.09 -0.01 -0.07 0.06 0.07 0.01 -0.01 0.05 -0.01 16 1 -0.33 0.13 -0.15 -0.20 -0.02 -0.21 -0.12 -0.01 -0.13 17 1 -0.25 0.01 0.04 0.19 -0.13 0.30 0.07 -0.05 0.12 18 1 0.29 -0.09 0.44 -0.01 -0.15 0.08 -0.08 -0.06 -0.06 19 8 0.00 -0.01 0.02 0.02 0.00 0.01 0.02 0.02 -0.02 20 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 21 8 0.03 0.03 -0.01 -0.05 -0.08 0.04 0.00 0.05 0.03 22 8 -0.01 -0.01 0.02 0.02 0.02 -0.04 -0.01 -0.01 0.00 23 1 0.01 0.03 -0.02 -0.02 -0.06 0.05 0.01 0.02 -0.06 31 32 33 A A A Frequencies -- 1157.3191 1190.3293 1229.7315 Red. masses -- 1.9797 2.3110 2.4140 Frc consts -- 1.5623 1.9292 2.1508 IR Inten -- 26.5899 25.9159 11.2205 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.15 0.03 -0.12 -0.08 0.05 0.02 -0.37 -0.24 2 6 0.00 -0.03 0.04 0.03 0.06 -0.04 -0.09 0.01 -0.08 3 1 -0.05 -0.13 -0.13 0.03 0.24 0.19 0.23 -0.08 0.09 4 1 0.01 0.09 -0.07 -0.01 -0.12 0.09 0.07 0.04 0.27 5 6 0.02 0.04 -0.06 -0.10 -0.14 0.06 0.22 -0.02 0.19 6 6 -0.07 0.02 -0.08 0.01 0.10 -0.12 0.01 -0.04 -0.04 7 1 -0.15 0.07 -0.12 0.11 -0.12 0.18 -0.45 0.17 -0.11 8 1 -0.06 0.03 -0.08 -0.21 -0.01 -0.33 0.01 0.06 0.06 9 6 0.19 0.04 0.07 0.00 -0.07 0.17 -0.02 0.07 0.06 10 1 0.53 0.03 0.23 0.19 -0.23 0.19 0.03 0.26 0.18 11 6 -0.11 -0.04 -0.02 -0.01 0.03 -0.06 0.01 0.00 -0.05 12 1 0.27 -0.23 -0.07 0.01 -0.03 0.16 0.05 -0.05 0.04 13 1 0.09 0.21 0.16 0.20 -0.18 -0.04 0.15 -0.13 -0.03 14 1 -0.14 0.38 0.15 -0.18 0.06 0.16 -0.06 0.04 0.05 15 6 0.00 -0.04 0.01 0.07 0.06 -0.03 -0.07 0.02 -0.04 16 1 0.10 0.01 0.11 -0.25 0.02 -0.23 -0.07 -0.02 -0.08 17 1 -0.05 0.04 -0.11 0.03 -0.09 0.25 -0.08 0.06 -0.13 18 1 0.05 0.07 0.01 0.03 -0.18 0.14 -0.16 0.04 -0.23 19 8 -0.01 -0.02 0.00 0.01 0.04 0.02 0.01 0.04 -0.01 20 8 0.01 0.02 0.01 0.00 -0.02 -0.02 -0.02 -0.05 -0.01 21 8 -0.06 -0.05 0.03 -0.01 0.00 -0.05 -0.01 -0.03 0.01 22 8 0.01 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.01 23 1 -0.02 -0.07 0.04 -0.01 -0.03 0.05 -0.01 -0.03 0.03 34 35 36 A A A Frequencies -- 1258.8058 1288.6711 1317.4912 Red. masses -- 2.1879 3.6351 2.0262 Frc consts -- 2.0426 3.5567 2.0722 IR Inten -- 8.2102 6.2999 13.5113 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.01 0.12 0.15 0.08 -0.05 -0.09 -0.06 0.05 2 6 0.06 -0.03 -0.03 -0.04 -0.03 0.06 0.04 -0.04 -0.02 3 1 -0.11 0.07 -0.04 -0.02 -0.18 -0.12 -0.11 0.00 -0.09 4 1 -0.09 -0.25 -0.13 0.01 0.17 -0.07 -0.07 -0.17 -0.13 5 6 -0.13 0.07 0.11 0.07 0.05 -0.14 -0.08 0.17 0.10 6 6 0.01 -0.01 -0.03 -0.01 -0.02 0.03 0.07 -0.08 -0.02 7 1 -0.19 0.08 -0.06 0.24 -0.09 0.01 0.00 -0.01 -0.09 8 1 0.64 -0.27 0.09 -0.59 0.27 -0.04 -0.39 0.22 0.00 9 6 0.01 0.05 -0.06 0.03 -0.04 0.06 0.06 -0.04 0.08 10 1 0.19 0.17 0.08 -0.30 -0.15 -0.14 -0.59 0.24 -0.09 11 6 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.01 0.03 -0.07 12 1 0.02 -0.01 -0.08 0.00 -0.01 0.08 0.01 -0.03 0.16 13 1 -0.03 0.05 0.03 0.04 -0.02 -0.01 0.15 -0.07 -0.03 14 1 0.06 0.03 -0.05 -0.07 0.00 0.05 -0.16 0.06 0.13 15 6 0.05 -0.03 -0.04 -0.03 -0.02 0.04 0.02 -0.06 -0.02 16 1 -0.09 0.12 0.04 0.15 -0.05 0.09 -0.08 0.14 0.12 17 1 -0.20 0.00 0.01 0.13 0.00 -0.06 -0.17 0.03 -0.06 18 1 0.16 -0.03 0.21 -0.02 0.09 -0.06 0.13 0.11 0.07 19 8 0.04 0.13 0.04 0.06 0.24 0.12 0.00 -0.05 -0.04 20 8 -0.03 -0.13 -0.05 -0.06 -0.23 -0.11 0.01 0.03 0.02 21 8 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.00 0.00 -0.02 22 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 23 1 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.04 0.05 37 38 39 A A A Frequencies -- 1347.1769 1386.2245 1399.1077 Red. masses -- 1.3841 1.1949 1.1796 Frc consts -- 1.4801 1.3529 1.3604 IR Inten -- 6.2539 12.7081 52.5785 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.15 0.06 0.03 -0.05 -0.04 -0.02 0.04 0.02 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 1 -0.01 0.09 0.09 0.03 -0.06 -0.04 0.00 0.03 0.03 4 1 0.06 0.10 0.05 -0.04 -0.06 -0.03 0.03 0.02 0.04 5 6 -0.04 -0.10 -0.09 0.01 0.03 0.02 0.00 -0.01 0.00 6 6 0.02 0.01 0.04 0.01 0.02 -0.01 -0.01 -0.01 -0.01 7 1 -0.47 0.22 -0.04 0.31 -0.13 0.06 -0.16 0.04 0.01 8 1 0.11 -0.08 0.02 -0.18 0.05 -0.07 0.12 0.01 0.08 9 6 0.06 -0.06 -0.01 -0.05 -0.06 -0.04 0.04 0.05 0.05 10 1 -0.34 0.61 0.09 0.30 0.40 0.32 -0.23 -0.31 -0.23 11 6 0.01 0.01 -0.04 0.04 -0.01 -0.02 -0.03 0.00 0.01 12 1 -0.10 0.05 0.11 -0.15 0.09 0.06 0.12 -0.07 -0.04 13 1 0.05 0.01 -0.03 -0.10 0.07 -0.04 0.13 -0.08 0.04 14 1 -0.11 0.10 0.12 -0.08 0.04 0.13 0.07 -0.02 -0.11 15 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.08 -0.08 -0.05 -0.04 0.04 0.02 0.03 -0.01 0.00 17 1 0.10 -0.04 0.08 -0.01 0.01 -0.02 0.00 -0.01 0.02 18 1 -0.05 -0.11 0.03 0.02 0.06 -0.02 0.00 -0.03 0.03 19 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.02 -0.04 -0.01 0.03 -0.05 -0.01 -0.02 22 8 0.00 0.00 0.00 0.02 -0.02 0.01 0.03 -0.02 0.03 23 1 0.02 0.03 -0.06 0.18 0.34 -0.47 0.25 0.46 -0.62 40 41 42 A A A Frequencies -- 1411.0258 1414.2047 1415.6888 Red. masses -- 1.2968 1.4655 1.3951 Frc consts -- 1.5212 1.7269 1.6473 IR Inten -- 16.1270 11.5340 31.6694 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.20 0.01 -0.03 0.15 0.07 0.02 -0.13 -0.04 2 6 -0.02 -0.05 -0.03 0.01 -0.04 -0.01 0.00 0.04 0.02 3 1 0.04 0.10 0.19 -0.12 0.16 0.11 0.05 -0.12 -0.11 4 1 0.10 0.12 0.08 0.10 0.17 -0.02 -0.09 -0.12 -0.03 5 6 0.02 0.02 0.03 -0.05 0.02 -0.03 0.02 -0.01 0.00 6 6 0.00 0.00 -0.01 0.14 -0.05 0.01 -0.06 0.03 0.00 7 1 0.08 -0.04 0.01 -0.41 0.15 0.00 0.24 -0.08 0.02 8 1 -0.04 0.02 -0.01 -0.39 0.21 -0.04 0.11 -0.09 -0.01 9 6 0.00 -0.02 -0.01 -0.08 0.02 -0.03 0.05 -0.07 -0.03 10 1 0.06 0.07 0.06 0.38 -0.01 0.17 -0.10 0.31 0.07 11 6 -0.02 0.03 0.01 -0.02 0.04 0.04 -0.08 0.11 0.04 12 1 0.11 -0.04 -0.03 0.23 -0.07 -0.19 0.45 -0.18 -0.11 13 1 0.03 -0.11 -0.02 0.04 -0.28 -0.06 0.21 -0.43 -0.04 14 1 0.01 -0.09 -0.06 0.09 -0.18 -0.16 0.07 -0.35 -0.27 15 6 -0.09 0.02 -0.10 0.02 -0.01 0.03 0.01 0.00 0.02 16 1 0.45 0.12 0.31 -0.09 -0.01 -0.04 -0.07 -0.03 -0.06 17 1 0.25 -0.31 0.33 -0.05 0.05 -0.04 -0.03 0.05 -0.07 18 1 0.17 -0.01 0.43 -0.03 0.02 -0.11 -0.02 0.01 -0.06 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.01 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.01 0.02 43 44 45 A A A Frequencies -- 1436.4683 1469.8386 1485.2423 Red. masses -- 1.2951 1.0789 1.0595 Frc consts -- 1.5745 1.3733 1.3770 IR Inten -- 7.0734 4.7203 1.9229 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.45 0.02 -0.03 -0.17 -0.01 0.40 0.15 -0.26 2 6 -0.03 -0.11 -0.06 0.01 0.01 0.02 -0.03 0.02 0.02 3 1 0.01 0.30 0.44 -0.16 0.05 -0.08 0.37 -0.09 0.22 4 1 0.23 0.35 0.10 0.00 0.09 -0.11 -0.22 -0.22 -0.23 5 6 0.01 0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 6 6 -0.06 0.02 -0.02 0.00 -0.01 -0.07 0.01 0.00 -0.02 7 1 0.23 -0.15 0.10 -0.15 -0.29 0.54 -0.12 -0.06 0.17 8 1 0.16 0.00 0.09 0.14 0.44 0.42 0.04 0.14 0.14 9 6 0.03 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.08 0.07 -0.02 0.00 0.04 0.01 -0.01 -0.01 -0.01 11 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.04 0.02 -0.01 -0.02 -0.01 0.02 -0.07 13 1 0.00 0.03 0.01 -0.08 0.00 -0.04 -0.03 -0.04 -0.02 14 1 -0.02 -0.02 0.01 -0.06 -0.02 0.06 0.00 0.04 0.02 15 6 0.03 -0.02 0.03 -0.01 0.01 0.00 0.03 -0.01 -0.01 16 1 -0.25 0.02 -0.09 0.11 -0.16 -0.11 -0.05 0.25 0.21 17 1 -0.10 0.12 -0.15 0.06 0.06 -0.11 -0.22 -0.10 0.28 18 1 -0.03 0.11 -0.20 0.02 -0.09 0.15 -0.09 -0.03 -0.22 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 -0.02 0.02 -0.01 -0.02 0.03 0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 1490.8808 1498.6394 1501.2849 Red. masses -- 1.0516 1.0497 1.0672 Frc consts -- 1.3771 1.3890 1.4171 IR Inten -- 4.4080 8.3250 4.1338 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.21 0.20 -0.01 0.05 0.02 0.10 0.33 -0.01 2 6 0.00 0.02 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 3 1 0.21 -0.23 -0.13 0.06 -0.04 -0.01 0.40 -0.18 0.12 4 1 0.04 -0.25 0.44 -0.01 -0.06 0.05 -0.09 -0.31 0.17 5 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 -0.03 0.04 0.01 6 6 0.00 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 7 1 -0.09 -0.06 0.14 -0.08 0.02 0.03 0.02 0.01 -0.03 8 1 0.04 0.12 0.12 0.01 0.03 0.03 -0.06 0.01 -0.02 9 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.08 -0.04 -0.01 0.03 -0.02 0.01 11 6 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 0.00 0.00 12 1 -0.02 0.03 -0.11 0.23 -0.24 0.60 0.00 0.00 -0.01 13 1 -0.05 -0.07 -0.04 -0.01 0.43 0.12 -0.01 0.00 -0.01 14 1 0.00 0.06 0.03 -0.15 -0.52 -0.01 0.00 0.00 0.01 15 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 16 1 -0.27 0.17 0.06 -0.03 0.04 0.03 0.21 -0.38 -0.27 17 1 0.29 -0.10 0.01 0.01 -0.02 0.03 0.00 0.20 -0.30 18 1 0.15 0.41 -0.08 0.00 0.04 -0.03 0.00 -0.26 0.28 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 1508.7832 1517.8391 3054.9414 Red. masses -- 1.0537 1.0587 1.0353 Frc consts -- 1.4133 1.4370 5.6929 IR Inten -- 3.3237 11.9401 15.4146 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.01 -0.05 0.29 -0.09 -0.22 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.02 0.01 0.03 0.03 0.10 0.16 0.00 0.00 0.00 4 1 -0.04 -0.01 -0.08 -0.13 0.03 -0.35 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 -0.04 0.08 -0.06 0.07 -0.09 -0.01 -0.04 -0.02 8 1 -0.02 0.07 0.04 0.02 -0.08 -0.06 0.01 0.02 -0.02 9 6 -0.02 -0.02 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 10 1 0.04 0.06 0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 11 6 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.03 -0.03 -0.02 12 1 -0.27 0.08 0.23 0.07 -0.03 -0.04 0.26 0.44 0.08 13 1 0.58 0.12 0.30 -0.13 -0.02 -0.07 -0.22 -0.20 0.53 14 1 0.36 0.19 -0.42 -0.09 -0.05 0.10 -0.45 0.11 -0.38 15 6 -0.01 -0.01 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 16 1 -0.06 -0.01 -0.04 -0.20 -0.07 -0.15 0.00 0.00 0.00 17 1 0.13 -0.01 -0.06 0.48 -0.01 -0.22 0.00 0.00 0.00 18 1 0.07 0.11 0.05 0.24 0.39 0.18 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3060.2722 3067.4925 3077.1738 Red. masses -- 1.0352 1.0372 1.0775 Frc consts -- 5.7122 5.7503 6.0112 IR Inten -- 9.9626 16.7209 0.4588 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.02 0.07 -0.26 0.10 -0.35 0.02 0.00 0.02 2 6 0.00 -0.01 0.00 0.00 0.05 0.02 0.00 0.00 0.00 3 1 0.06 0.08 -0.07 -0.27 -0.36 0.32 0.01 0.02 -0.02 4 1 -0.12 0.05 0.04 0.58 -0.26 -0.21 -0.03 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 0.00 0.00 0.01 0.00 0.00 0.04 7 1 -0.01 -0.04 -0.02 -0.02 -0.06 -0.03 -0.11 -0.28 -0.16 8 1 0.02 0.03 -0.04 0.03 0.05 -0.05 0.17 0.27 -0.29 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.06 10 1 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.32 -0.30 0.69 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.11 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 15 6 -0.03 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.21 -0.38 0.37 -0.04 -0.08 0.07 0.01 0.02 -0.02 17 1 0.10 0.44 0.24 0.02 0.09 0.05 -0.01 -0.03 -0.02 18 1 0.50 -0.22 -0.25 0.09 -0.04 -0.05 -0.04 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 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 -- 3083.9695 3126.9068 3133.9750 Red. masses -- 1.0681 1.1023 1.1031 Frc consts -- 5.9852 6.3501 6.3833 IR Inten -- 10.3057 2.3903 19.8290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.02 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 4 1 0.04 -0.02 -0.01 -0.02 0.01 0.01 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 -0.02 -0.06 -0.04 -0.08 0.01 0.00 0.00 0.00 7 1 0.19 0.54 0.30 0.19 0.53 0.31 -0.01 -0.02 -0.01 8 1 -0.20 -0.33 0.36 0.26 0.43 -0.49 -0.02 -0.04 0.04 9 6 0.02 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 -0.21 -0.19 0.45 0.02 0.03 -0.06 -0.06 -0.05 0.13 11 6 0.00 -0.01 0.01 0.02 0.02 -0.01 -0.02 0.03 -0.08 12 1 0.02 0.03 0.01 -0.10 -0.17 -0.03 -0.01 -0.01 -0.02 13 1 0.02 0.02 -0.04 -0.05 -0.05 0.13 -0.26 -0.22 0.60 14 1 -0.07 0.02 -0.05 -0.03 0.01 -0.03 0.53 -0.12 0.43 15 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 16 1 -0.01 -0.02 0.02 -0.04 -0.08 0.08 0.01 0.02 -0.02 17 1 0.01 0.02 0.01 -0.02 -0.07 -0.04 0.00 0.00 0.00 18 1 0.05 -0.02 -0.02 -0.05 0.03 0.02 0.03 -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 8 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 23 1 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 -- 3138.2212 3138.9422 3144.8179 Red. masses -- 1.1027 1.1017 1.1022 Frc consts -- 6.3986 6.3955 6.4224 IR Inten -- 1.9959 15.3190 28.9134 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.04 -0.01 0.01 -0.02 0.06 -0.03 0.11 2 6 0.03 0.01 -0.02 0.02 0.00 -0.01 -0.07 -0.01 0.04 3 1 -0.13 -0.20 0.16 -0.07 -0.10 0.08 0.30 0.44 -0.36 4 1 -0.23 0.11 0.08 -0.11 0.05 0.04 0.52 -0.25 -0.19 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 -0.01 -0.02 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.05 0.15 0.09 0.02 0.05 0.03 8 1 0.02 0.02 -0.03 0.06 0.10 -0.12 0.03 0.05 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.04 0.03 -0.07 0.01 0.01 -0.02 11 6 0.02 0.02 0.00 -0.06 -0.06 -0.01 0.00 0.00 0.00 12 1 -0.13 -0.23 -0.04 0.38 0.67 0.12 0.02 0.04 0.01 13 1 -0.03 -0.02 0.07 0.10 0.09 -0.28 0.01 0.01 -0.03 14 1 -0.11 0.03 -0.09 0.26 -0.08 0.23 0.01 0.00 0.01 15 6 -0.06 -0.02 0.05 -0.02 0.00 0.02 -0.03 -0.01 0.03 16 1 0.22 0.42 -0.40 0.05 0.10 -0.10 0.11 0.21 -0.20 17 1 -0.01 0.00 0.01 -0.01 -0.04 -0.02 0.00 0.00 0.01 18 1 0.50 -0.23 -0.24 0.15 -0.07 -0.07 0.24 -0.11 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3149.9172 3163.7045 3837.5694 Red. masses -- 1.1029 1.1014 1.0685 Frc consts -- 6.4471 6.4950 9.2710 IR Inten -- 11.7808 8.4471 39.9350 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.02 0.51 -0.18 0.69 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.04 -0.07 0.00 0.00 0.00 3 1 -0.01 -0.01 0.01 -0.20 -0.26 0.22 0.00 0.00 0.00 4 1 -0.01 0.01 0.01 0.21 -0.09 -0.09 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.02 0.04 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 0.23 -0.24 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.19 0.71 0.41 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.32 0.12 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 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 0.06 -0.02 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.96 0.24 -0.14 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 926.584492010.430622402.24974 X 0.99773 -0.06670 0.00894 Y 0.06643 0.99739 0.02818 Z -0.01079 -0.02752 0.99956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09348 0.04308 0.03606 Rotational constants (GHZ): 1.94774 0.89769 0.75127 Zero-point vibrational energy 508563.1 (Joules/Mol) 121.54950 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.49 89.69 171.52 232.28 254.46 (Kelvin) 301.96 339.58 351.81 365.16 388.56 403.85 463.67 503.34 523.86 583.23 665.20 774.86 814.61 877.63 1102.09 1193.42 1231.48 1295.71 1351.55 1373.51 1399.50 1440.73 1486.73 1553.34 1615.78 1665.12 1712.62 1769.31 1811.14 1854.11 1895.57 1938.28 1994.47 2013.00 2030.15 2034.72 2036.86 2066.75 2114.77 2136.93 2145.04 2156.21 2160.01 2170.80 2183.83 4395.37 4403.04 4413.43 4427.36 4437.14 4498.92 4509.09 4515.19 4516.23 4524.69 4532.02 4551.86 5521.40 Zero-point correction= 0.193701 (Hartree/Particle) Thermal correction to Energy= 0.205956 Thermal correction to Enthalpy= 0.206900 Thermal correction to Gibbs Free Energy= 0.154994 Sum of electronic and zero-point Energies= -536.992638 Sum of electronic and thermal Energies= -536.980383 Sum of electronic and thermal Enthalpies= -536.979439 Sum of electronic and thermal Free Energies= -537.031345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.239 44.318 109.247 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 29.883 Vibrational 127.462 38.356 37.078 Vibration 1 0.594 1.983 5.640 Vibration 2 0.597 1.972 4.382 Vibration 3 0.609 1.933 3.113 Vibration 4 0.622 1.890 2.533 Vibration 5 0.628 1.871 2.361 Vibration 6 0.642 1.826 2.045 Vibration 7 0.655 1.786 1.833 Vibration 8 0.660 1.772 1.770 Vibration 9 0.665 1.756 1.704 Vibration 10 0.674 1.728 1.596 Vibration 11 0.680 1.709 1.529 Vibration 12 0.707 1.631 1.299 Vibration 13 0.727 1.576 1.167 Vibration 14 0.738 1.546 1.105 Vibration 15 0.770 1.459 0.943 Vibration 16 0.820 1.334 0.759 Vibration 17 0.894 1.165 0.568 Vibration 18 0.922 1.104 0.512 Vibration 19 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.510473D-71 -71.292028 -164.155960 Total V=0 0.637188D+18 17.804268 40.995842 Vib (Bot) 0.471096D-85 -85.326891 -196.472426 Vib (Bot) 1 0.627173D+01 0.797388 1.836053 Vib (Bot) 2 0.331162D+01 0.520041 1.197439 Vib (Bot) 3 0.171449D+01 0.234135 0.539116 Vib (Bot) 4 0.125168D+01 0.097493 0.224486 Vib (Bot) 5 0.113686D+01 0.055708 0.128272 Vib (Bot) 6 0.946424D+00 -0.023914 -0.055065 Vib (Bot) 7 0.832269D+00 -0.079736 -0.183599 Vib (Bot) 8 0.800225D+00 -0.096788 -0.222863 Vib (Bot) 9 0.767616D+00 -0.114856 -0.264466 Vib (Bot) 10 0.715595D+00 -0.145333 -0.334640 Vib (Bot) 11 0.684712D+00 -0.164492 -0.378757 Vib (Bot) 12 0.582523D+00 -0.234687 -0.540386 Vib (Bot) 13 0.527445D+00 -0.277823 -0.639711 Vib (Bot) 14 0.502029D+00 -0.299271 -0.689097 Vib (Bot) 15 0.437963D+00 -0.358563 -0.825622 Vib (Bot) 16 0.367173D+00 -0.435130 -1.001923 Vib (Bot) 17 0.294589D+00 -0.530783 -1.222173 Vib (Bot) 18 0.272852D+00 -0.564073 -1.298826 Vib (Bot) 19 0.242278D+00 -0.615686 -1.417669 Vib (V=0) 0.588037D+04 3.769405 8.679376 Vib (V=0) 1 0.679163D+01 0.831974 1.915691 Vib (V=0) 2 0.384916D+01 0.585366 1.347854 Vib (V=0) 3 0.228591D+01 0.359059 0.826764 Vib (V=0) 4 0.184785D+01 0.266667 0.614023 Vib (V=0) 5 0.174196D+01 0.241037 0.555009 Vib (V=0) 6 0.157038D+01 0.196005 0.451319 Vib (V=0) 7 0.147091D+01 0.167587 0.385883 Vib (V=0) 8 0.144359D+01 0.159444 0.367132 Vib (V=0) 9 0.141610D+01 0.151093 0.347904 Vib (V=0) 10 0.137297D+01 0.137661 0.316976 Vib (V=0) 11 0.134784D+01 0.129638 0.298503 Vib (V=0) 12 0.126768D+01 0.103010 0.237189 Vib (V=0) 13 0.122677D+01 0.088764 0.204387 Vib (V=0) 14 0.120854D+01 0.082262 0.189416 Vib (V=0) 15 0.116469D+01 0.066210 0.152454 Vib (V=0) 16 0.112034D+01 0.049348 0.113628 Vib (V=0) 17 0.108033D+01 0.033556 0.077267 Vib (V=0) 18 0.106960D+01 0.029223 0.067288 Vib (V=0) 19 0.105561D+01 0.023502 0.054116 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.757256D+06 5.879243 13.537456 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004593 -0.000006769 -0.000007649 2 6 -0.000008978 0.000001332 0.000009143 3 1 0.000006439 0.000005528 0.000002698 4 1 -0.000010653 0.000002219 -0.000003103 5 6 0.000005292 0.000005891 0.000000666 6 6 0.000001558 0.000008118 -0.000012125 7 1 -0.000006727 -0.000009168 0.000010153 8 1 0.000003875 0.000003936 0.000014939 9 6 0.000008175 0.000013874 0.000008530 10 1 -0.000006492 -0.000002853 -0.000015134 11 6 -0.000008074 0.000000376 -0.000000187 12 1 -0.000001918 -0.000007969 0.000003715 13 1 0.000008350 0.000005116 0.000010382 14 1 0.000005342 0.000000574 -0.000007305 15 6 0.000008788 0.000002690 0.000001172 16 1 0.000001047 0.000010059 0.000011812 17 1 0.000000631 -0.000006091 0.000007146 18 1 -0.000006019 0.000001949 -0.000003089 19 8 -0.000012030 -0.000051928 0.000000309 20 8 0.000006498 0.000027115 -0.000019283 21 8 0.000012043 -0.000000997 -0.000011670 22 8 -0.000040446 0.000010898 0.000015785 23 1 0.000028704 -0.000013900 -0.000016903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051928 RMS 0.000012249 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034460 RMS 0.000008071 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 --- 0.00151 0.00183 0.00268 0.00289 0.00345 Eigenvalues --- 0.00715 0.00746 0.01406 0.03436 0.03616 Eigenvalues --- 0.03774 0.04050 0.04301 0.04447 0.04502 Eigenvalues --- 0.04517 0.04597 0.04635 0.05589 0.06486 Eigenvalues --- 0.07235 0.07306 0.07821 0.11124 0.12321 Eigenvalues --- 0.12333 0.12711 0.13120 0.13245 0.13998 Eigenvalues --- 0.14365 0.14643 0.15272 0.17573 0.18476 Eigenvalues --- 0.18539 0.19082 0.19979 0.21404 0.24092 Eigenvalues --- 0.27314 0.28064 0.29381 0.30838 0.31345 Eigenvalues --- 0.32398 0.33770 0.34081 0.34102 0.34212 Eigenvalues --- 0.34286 0.34400 0.34468 0.34530 0.34693 Eigenvalues --- 0.34764 0.34922 0.35044 0.36167 0.37115 Eigenvalues --- 0.44791 0.52798 0.53380 Angle between quadratic step and forces= 78.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021663 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 0.00001 0.00000 0.00004 0.00004 2.05364 R2 2.05780 0.00001 0.00000 0.00002 0.00002 2.05782 R3 2.05897 0.00001 0.00000 0.00003 0.00003 2.05900 R4 2.86720 0.00000 0.00000 0.00000 0.00000 2.86720 R5 2.88458 0.00000 0.00000 -0.00001 -0.00001 2.88457 R6 2.87131 0.00001 0.00000 0.00001 0.00001 2.87132 R7 2.80532 0.00003 0.00000 0.00014 0.00014 2.80546 R8 2.06003 0.00001 0.00000 0.00005 0.00005 2.06008 R9 2.06068 0.00001 0.00000 0.00004 0.00004 2.06072 R10 2.88259 0.00001 0.00000 0.00001 0.00001 2.88260 R11 2.06430 0.00002 0.00000 0.00005 0.00005 2.06435 R12 2.87097 0.00001 0.00000 0.00002 0.00002 2.87099 R13 2.70115 0.00000 0.00000 -0.00001 -0.00001 2.70114 R14 2.05850 0.00001 0.00000 0.00002 0.00002 2.05852 R15 2.06002 0.00001 0.00000 0.00004 0.00004 2.06006 R16 2.05935 0.00001 0.00000 0.00003 0.00003 2.05937 R17 2.05912 0.00001 0.00000 0.00004 0.00004 2.05916 R18 2.05678 0.00001 0.00000 0.00002 0.00002 2.05681 R19 2.05878 0.00001 0.00000 0.00002 0.00002 2.05880 R20 2.45221 -0.00003 0.00000 -0.00008 -0.00008 2.45213 R21 2.69499 0.00000 0.00000 0.00002 0.00002 2.69501 R22 1.81761 0.00003 0.00000 0.00006 0.00006 1.81767 A1 1.87991 0.00000 0.00000 -0.00001 -0.00001 1.87990 A2 1.90424 0.00000 0.00000 -0.00001 -0.00001 1.90423 A3 1.94613 -0.00001 0.00000 -0.00007 -0.00007 1.94606 A4 1.89978 0.00000 0.00000 0.00004 0.00004 1.89982 A5 1.91024 0.00000 0.00000 0.00004 0.00004 1.91028 A6 1.92254 0.00000 0.00000 0.00001 0.00001 1.92255 A7 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A8 1.94917 0.00000 0.00000 0.00000 0.00000 1.94917 A9 1.79713 0.00000 0.00000 -0.00003 -0.00003 1.79709 A10 1.92943 -0.00001 0.00000 -0.00002 -0.00002 1.92941 A11 1.89439 0.00000 0.00000 -0.00005 -0.00005 1.89435 A12 1.88336 0.00001 0.00000 0.00005 0.00005 1.88341 A13 1.87390 0.00000 0.00000 -0.00007 -0.00007 1.87383 A14 1.89044 0.00000 0.00000 0.00005 0.00005 1.89049 A15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 A16 1.86578 0.00000 0.00000 -0.00007 -0.00007 1.86572 A17 1.88693 0.00000 0.00000 0.00001 0.00001 1.88694 A18 1.89625 0.00000 0.00000 0.00007 0.00007 1.89632 A19 1.91769 0.00000 0.00000 -0.00003 -0.00003 1.91766 A20 1.95240 -0.00001 0.00000 -0.00001 -0.00001 1.95240 A21 1.96853 0.00001 0.00000 0.00003 0.00003 1.96856 A22 1.90799 0.00000 0.00000 0.00001 0.00001 1.90800 A23 1.75855 0.00000 0.00000 -0.00001 -0.00001 1.75854 A24 1.94862 0.00000 0.00000 -0.00001 -0.00001 1.94861 A25 1.91911 0.00000 0.00000 0.00004 0.00004 1.91915 A26 1.93729 0.00000 0.00000 0.00000 0.00000 1.93729 A27 1.92670 0.00000 0.00000 -0.00003 -0.00003 1.92667 A28 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A29 1.89043 0.00000 0.00000 0.00001 0.00001 1.89043 A30 1.90309 0.00000 0.00000 -0.00002 -0.00002 1.90307 A31 1.90905 0.00001 0.00000 0.00003 0.00003 1.90908 A32 1.93354 0.00000 0.00000 0.00003 0.00003 1.93356 A33 1.92888 0.00000 0.00000 -0.00002 -0.00002 1.92886 A34 1.89800 0.00000 0.00000 -0.00002 -0.00002 1.89798 A35 1.89294 0.00000 0.00000 -0.00002 -0.00002 1.89292 A36 1.90071 0.00000 0.00000 0.00000 0.00000 1.90071 A37 1.98032 0.00002 0.00000 0.00006 0.00006 1.98038 A38 1.90690 -0.00002 0.00000 -0.00005 -0.00005 1.90684 A39 1.77079 -0.00002 0.00000 -0.00012 -0.00012 1.77067 D1 1.07729 0.00000 0.00000 0.00038 0.00038 1.07767 D2 -2.99360 0.00000 0.00000 0.00039 0.00039 -2.99321 D3 -0.97708 0.00000 0.00000 0.00043 0.00043 -0.97665 D4 -1.00090 0.00000 0.00000 0.00041 0.00041 -1.00049 D5 1.21140 0.00000 0.00000 0.00042 0.00042 1.21182 D6 -3.05527 0.00000 0.00000 0.00047 0.00047 -3.05481 D7 -3.08903 0.00000 0.00000 0.00033 0.00033 -3.08870 D8 -0.87673 0.00000 0.00000 0.00034 0.00034 -0.87639 D9 1.13978 0.00000 0.00000 0.00038 0.00038 1.14016 D10 -3.09483 0.00000 0.00000 0.00020 0.00020 -3.09463 D11 1.17928 0.00000 0.00000 0.00029 0.00029 1.17957 D12 -0.97066 0.00000 0.00000 0.00015 0.00015 -0.97051 D13 0.96595 0.00000 0.00000 0.00018 0.00018 0.96614 D14 -1.04312 0.00001 0.00000 0.00027 0.00027 -1.04285 D15 3.09013 0.00000 0.00000 0.00014 0.00014 3.09027 D16 -1.09650 0.00000 0.00000 0.00016 0.00016 -1.09634 D17 -3.10557 0.00000 0.00000 0.00024 0.00024 -3.10533 D18 1.02767 0.00000 0.00000 0.00011 0.00011 1.02779 D19 -1.12162 0.00000 0.00000 0.00035 0.00035 -1.12127 D20 3.06957 0.00000 0.00000 0.00034 0.00034 3.06990 D21 0.96125 0.00000 0.00000 0.00034 0.00034 0.96159 D22 1.12936 0.00000 0.00000 0.00040 0.00040 1.12976 D23 -0.96264 0.00000 0.00000 0.00038 0.00038 -0.96225 D24 -3.07095 0.00000 0.00000 0.00038 0.00038 -3.07057 D25 -3.08464 0.00000 0.00000 0.00036 0.00036 -3.08428 D26 1.10655 0.00000 0.00000 0.00035 0.00035 1.10690 D27 -1.00176 0.00000 0.00000 0.00035 0.00035 -1.00142 D28 3.13953 0.00000 0.00000 0.00009 0.00009 3.13961 D29 1.01104 0.00000 0.00000 0.00007 0.00007 1.01111 D30 -1.08041 0.00000 0.00000 0.00009 0.00009 -1.08031 D31 -0.67885 0.00000 0.00000 0.00002 0.00002 -0.67882 D32 -2.80133 0.00000 0.00000 0.00003 0.00003 -2.80130 D33 1.26790 0.00000 0.00000 0.00001 0.00001 1.26792 D34 1.43853 0.00000 0.00000 -0.00006 -0.00006 1.43847 D35 -0.68395 0.00000 0.00000 -0.00006 -0.00006 -0.68401 D36 -2.89791 0.00000 0.00000 -0.00007 -0.00007 -2.89798 D37 -2.82580 0.00000 0.00000 -0.00010 -0.00010 -2.82591 D38 1.33490 0.00000 0.00000 -0.00010 -0.00010 1.33480 D39 -0.87906 0.00000 0.00000 -0.00011 -0.00011 -0.87917 D40 1.12801 0.00000 0.00000 -0.00027 -0.00027 1.12774 D41 -0.95808 0.00000 0.00000 -0.00030 -0.00030 -0.95838 D42 -3.07042 0.00000 0.00000 -0.00025 -0.00025 -3.07068 D43 -1.00005 0.00000 0.00000 -0.00024 -0.00024 -1.00029 D44 -3.08614 0.00000 0.00000 -0.00027 -0.00027 -3.08641 D45 1.08470 0.00000 0.00000 -0.00023 -0.00023 1.08448 D46 -2.93049 0.00000 0.00000 -0.00023 -0.00023 -2.93072 D47 1.26661 0.00000 0.00000 -0.00026 -0.00026 1.26634 D48 -0.84573 0.00000 0.00000 -0.00022 -0.00022 -0.84595 D49 1.06541 0.00000 0.00000 0.00004 0.00004 1.06544 D50 3.10877 0.00000 0.00000 0.00001 0.00001 3.10879 D51 -1.15056 0.00000 0.00000 0.00002 0.00002 -1.15054 D52 1.86678 0.00000 0.00000 0.00026 0.00026 1.86704 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.621273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5265 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5194 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4845 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0901 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5254 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0924 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5192 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4294 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0893 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0901 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0898 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0896 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0895 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2977 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4261 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9618 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7111 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1048 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.5049 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8491 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.449 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1532 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.6833 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.6792 -DE/DX = 0.0 ! ! A9 A(2,5,19) 102.9677 -DE/DX = 0.0 ! ! A10 A(6,5,15) 110.5484 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.5408 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9085 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3663 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3141 -DE/DX = 0.0 ! ! A15 A(5,6,9) 117.062 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9015 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.1131 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.6472 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.8753 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.8645 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.7884 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.3195 -DE/DX = 0.0 ! ! A23 A(10,9,21) 100.7576 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6475 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.9569 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.9985 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.392 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.067 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.3135 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0388 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3807 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.7835 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.5167 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.7471 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.4574 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.9026 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.464 -DE/DX = 0.0 ! ! A38 A(9,21,22) 109.2571 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.4589 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 61.724 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -171.5205 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -55.9828 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.3473 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 69.4082 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -175.0542 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -176.9885 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -50.2331 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 65.3046 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -177.3209 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 67.5678 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -55.6147 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 55.3451 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -59.7661 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 177.0514 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -62.8249 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -177.9361 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 58.8814 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.2641 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.8732 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.0758 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 64.7077 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -55.155 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -175.9525 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -176.7367 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.4006 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -57.3968 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 179.8816 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 57.9286 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -61.9027 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -38.895 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -160.5041 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 72.6455 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 82.4216 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -39.1875 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -166.038 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -161.9067 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 76.4842 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -50.3662 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 64.6302 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -54.894 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -175.9223 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -57.2985 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -176.8227 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 62.149 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -167.9045 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 72.5713 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -48.457 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) 61.0434 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 178.1196 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -65.9224 -DE/DX = 0.0 ! ! 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SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 5 days 11 hours 30 minutes 29.8 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 11:18:03 2017.