Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104468/Gau-54754.inp" -scrdir="/scratch/9104468/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 54764. 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 8-Mar-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=c5t-oh-avtz-r20.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 3.1091 -0.65574 -0.4016 6 2.13606 -0.83411 -0.87177 1 2.09426 -0.27741 -1.81194 1 2.05089 -1.9033 -1.0946 6 1.00293 -0.41049 0.06428 6 -0.35529 -0.51476 -0.64714 1 -0.34837 0.16748 -1.50523 1 -0.42394 -1.53018 -1.05695 6 -1.63617 -0.27881 0.16499 1 -1.62648 -0.92107 1.05911 6 -1.87125 1.17052 0.59094 1 -1.09708 1.51877 1.28155 1 -2.83975 1.26547 1.10088 1 -1.87417 1.83298 -0.282 6 1.07749 -1.13887 1.40569 1 2.09164 -1.08643 1.81531 1 0.81521 -2.19376 1.26934 1 0.39149 -0.70733 2.14074 8 1.25581 1.01785 0.46189 8 1.31722 1.84657 -0.56316 8 -2.68838 -0.73284 -0.70619 1 -3.54255 -0.523 -0.29686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0934 estimate D2E/DX2 ! ! R3 R(2,4) 1.0955 estimate D2E/DX2 ! ! R4 R(2,5) 1.5296 estimate D2E/DX2 ! ! R5 R(5,6) 1.5368 estimate D2E/DX2 ! ! R6 R(5,15) 1.5282 estimate D2E/DX2 ! ! R7 R(5,19) 1.5041 estimate D2E/DX2 ! ! R8 R(6,7) 1.0963 estimate D2E/DX2 ! ! R9 R(6,8) 1.0971 estimate D2E/DX2 ! ! R10 R(6,9) 1.5349 estimate D2E/DX2 ! ! R11 R(9,10) 1.1009 estimate D2E/DX2 ! ! R12 R(9,11) 1.5288 estimate D2E/DX2 ! ! R13 R(9,21) 1.4395 estimate D2E/DX2 ! ! R14 R(11,12) 1.0943 estimate D2E/DX2 ! ! R15 R(11,13) 1.0986 estimate D2E/DX2 ! ! R16 R(11,14) 1.0959 estimate D2E/DX2 ! ! R17 R(15,16) 1.095 estimate D2E/DX2 ! ! R18 R(15,17) 1.0955 estimate D2E/DX2 ! ! R19 R(15,18) 1.0941 estimate D2E/DX2 ! ! R20 R(19,20) 1.3196 estimate D2E/DX2 ! ! R21 R(21,22) 0.9701 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6713 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3808 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5075 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6047 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9079 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7057 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.6491 estimate D2E/DX2 ! ! A8 A(2,5,15) 111.6546 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.4715 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.6524 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.5972 estimate D2E/DX2 ! ! A12 A(15,5,19) 102.262 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.3329 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.9184 estimate D2E/DX2 ! ! A15 A(5,6,9) 118.8269 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4984 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8905 estimate D2E/DX2 ! ! A18 A(8,6,9) 106.7204 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.4324 estimate D2E/DX2 ! ! A20 A(6,9,11) 114.9279 estimate D2E/DX2 ! ! A21 A(6,9,21) 103.9619 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.1554 estimate D2E/DX2 ! ! A23 A(10,9,21) 108.2968 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.8066 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.637 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.2916 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5824 estimate D2E/DX2 ! ! A28 A(12,11,13) 107.651 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.1933 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3697 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.5309 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.7559 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.7844 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3248 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.0885 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.2575 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5078 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.6623 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 173.8241 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -57.1835 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 54.195 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 53.2415 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -177.7661 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -66.3875 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -66.7317 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 62.2607 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 173.6392 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -61.617 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 52.8077 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 173.5154 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 171.0212 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -74.5541 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 46.1537 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 56.7255 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 171.1502 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -68.142 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 48.7982 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -70.6231 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 169.2432 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 175.6455 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 56.2243 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -63.9094 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -65.8385 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 174.7403 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 54.6066 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 58.6039 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -61.6937 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 176.2687 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -52.3574 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 70.8497 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -167.8726 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -176.9541 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -53.7469 estimate D2E/DX2 ! ! D36 D(7,6,9,21) 67.5307 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 68.4508 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -168.342 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -47.0643 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -64.4966 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 175.8696 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 56.0179 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 58.8584 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -60.7755 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 179.3728 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 178.0364 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 58.4025 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -61.4492 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -173.791 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 69.8953 estimate D2E/DX2 ! ! D51 D(11,9,21,22) -49.7985 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.109099 -0.655738 -0.401604 2 6 0 2.136062 -0.834109 -0.871766 3 1 0 2.094264 -0.277411 -1.811939 4 1 0 2.050889 -1.903303 -1.094603 5 6 0 1.002929 -0.410488 0.064283 6 6 0 -0.355294 -0.514764 -0.647139 7 1 0 -0.348370 0.167479 -1.505234 8 1 0 -0.423939 -1.530177 -1.056952 9 6 0 -1.636166 -0.278812 0.164994 10 1 0 -1.626475 -0.921072 1.059108 11 6 0 -1.871254 1.170523 0.590944 12 1 0 -1.097075 1.518769 1.281555 13 1 0 -2.839749 1.265465 1.100880 14 1 0 -1.874174 1.832981 -0.282002 15 6 0 1.077487 -1.138867 1.405689 16 1 0 2.091641 -1.086429 1.815312 17 1 0 0.815205 -2.193760 1.269339 18 1 0 0.391489 -0.707332 2.140737 19 8 0 1.255806 1.017849 0.461888 20 8 0 1.317218 1.846565 -0.563164 21 8 0 -2.688380 -0.732835 -0.706194 22 1 0 -3.542545 -0.523000 -0.296856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095294 0.000000 3 H 1.778220 1.093428 0.000000 4 H 1.776647 1.095485 1.777632 0.000000 5 C 2.170979 1.529586 2.174610 2.160957 0.000000 6 C 3.475943 2.521764 2.722761 2.813891 1.536803 7 H 3.721529 2.752610 2.501691 3.195810 2.150218 8 H 3.698173 2.659400 2.912177 2.503081 2.132328 9 C 4.793813 3.951320 4.221892 4.221366 2.644296 10 H 4.962836 4.229955 4.743533 4.373357 2.857296 11 C 5.396693 4.713454 4.857540 5.260483 3.322333 12 H 5.025277 4.541586 4.793810 5.221722 3.100613 13 H 6.429407 5.749629 5.933756 6.227325 4.318510 14 H 5.571448 4.852132 4.747943 5.479622 3.664804 15 C 2.761733 2.529873 3.482682 2.789863 1.528223 16 H 2.476980 2.699264 3.716378 3.022673 2.169860 17 H 3.227927 2.859658 3.847422 2.683189 2.160430 18 H 3.721769 3.483501 4.325266 3.827712 2.184865 19 O 2.642197 2.446065 2.747908 3.404108 1.504056 20 O 3.081957 2.819885 2.583508 3.857747 2.363632 21 O 5.805987 4.828345 4.929885 4.897094 3.784614 22 H 6.653793 5.716108 5.842038 5.816196 4.561186 6 7 8 9 10 6 C 0.000000 7 H 1.096280 0.000000 8 H 1.097143 1.757471 0.000000 9 C 1.534883 2.155749 2.128042 0.000000 10 H 2.166164 3.065020 2.508946 1.100923 0.000000 11 C 2.582862 2.778351 3.479089 1.528814 2.157282 12 H 2.899199 3.186336 3.901000 2.183718 2.506506 13 H 3.520980 3.768869 4.278784 2.170089 2.500944 14 H 2.819970 2.568710 3.743603 2.171664 3.073229 15 C 2.580013 3.494722 2.910671 3.105307 2.734769 16 H 3.518232 4.307199 3.843820 4.156000 3.797838 17 H 2.803923 3.824606 2.717986 3.300882 2.761473 18 H 2.892580 3.821752 3.401060 2.863315 2.299518 19 O 2.484851 2.676953 3.408937 3.183234 3.524717 20 O 2.894861 2.545783 3.831167 3.710784 4.353953 21 O 2.343999 2.631478 2.426207 1.439535 2.068663 22 H 3.206452 3.484206 3.364202 1.976667 2.380845 11 12 13 14 15 11 C 0.000000 12 H 1.094336 0.000000 13 H 1.098650 1.770231 0.000000 14 H 1.095853 1.774069 1.779543 0.000000 15 C 3.833036 3.436155 4.606350 4.515804 0.000000 16 H 4.722017 4.152091 5.510030 5.352511 1.095011 17 H 4.358404 4.176103 5.035207 5.084689 1.095528 18 H 3.323884 2.812391 3.926083 4.178048 1.094126 19 O 3.133444 2.541422 4.152493 3.318823 2.360928 20 O 3.457651 3.056019 4.515207 3.203782 3.584223 21 O 2.443979 3.398988 2.698450 2.725121 4.336665 22 H 2.539571 3.555352 2.376172 2.886924 4.962121 16 17 18 19 20 16 H 0.000000 17 H 1.775826 0.000000 18 H 1.772042 1.774356 0.000000 19 O 2.637871 3.340739 2.557700 0.000000 20 O 3.854781 4.464786 3.832812 1.319573 0.000000 21 O 5.415868 4.279269 4.194194 4.470561 4.766401 22 H 6.043406 4.922844 4.631680 5.096477 5.413230 21 22 21 O 0.000000 22 H 0.970148 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.109099 -0.655738 -0.401604 2 6 0 2.136062 -0.834109 -0.871766 3 1 0 2.094264 -0.277411 -1.811939 4 1 0 2.050889 -1.903303 -1.094603 5 6 0 1.002929 -0.410488 0.064283 6 6 0 -0.355294 -0.514764 -0.647139 7 1 0 -0.348370 0.167479 -1.505234 8 1 0 -0.423939 -1.530177 -1.056952 9 6 0 -1.636166 -0.278812 0.164994 10 1 0 -1.626475 -0.921072 1.059108 11 6 0 -1.871254 1.170523 0.590944 12 1 0 -1.097075 1.518769 1.281555 13 1 0 -2.839749 1.265465 1.100880 14 1 0 -1.874174 1.832981 -0.282002 15 6 0 1.077487 -1.138867 1.405689 16 1 0 2.091641 -1.086429 1.815312 17 1 0 0.815205 -2.193760 1.269339 18 1 0 0.391489 -0.707332 2.140737 19 8 0 1.255806 1.017849 0.461888 20 8 0 1.317218 1.846565 -0.563164 21 8 0 -2.688380 -0.732835 -0.706194 22 1 0 -3.542545 -0.523000 -0.296856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2252983 1.1014718 0.9630624 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.3106199373 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.2952868123 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047928091 A.U. after 20 cycles NFock= 20 Conv=0.33D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36549 -19.32051 -19.25585 -10.37082 -10.34741 Alpha occ. eigenvalues -- -10.29525 -10.29334 -10.28920 -10.27965 -1.28684 Alpha occ. eigenvalues -- -1.12400 -0.99039 -0.89471 -0.85867 -0.80737 Alpha occ. eigenvalues -- -0.79641 -0.70949 -0.66143 -0.61568 -0.59671 Alpha occ. eigenvalues -- -0.58055 -0.57614 -0.54645 -0.53233 -0.52435 Alpha occ. eigenvalues -- -0.49800 -0.49347 -0.48162 -0.47277 -0.45838 Alpha occ. eigenvalues -- -0.44922 -0.44137 -0.43372 -0.40978 -0.36581 Alpha occ. eigenvalues -- -0.36311 -0.36227 Alpha virt. eigenvalues -- 0.02721 0.03289 0.03829 0.04220 0.05235 Alpha virt. eigenvalues -- 0.05406 0.05466 0.06083 0.06687 0.07463 Alpha virt. eigenvalues -- 0.07777 0.08353 0.08574 0.09956 0.10596 Alpha virt. eigenvalues -- 0.10959 0.11581 0.12060 0.12262 0.12620 Alpha virt. eigenvalues -- 0.12781 0.13471 0.13721 0.14009 0.14669 Alpha virt. eigenvalues -- 0.14960 0.15236 0.15436 0.16113 0.16376 Alpha virt. eigenvalues -- 0.16711 0.17358 0.17820 0.18531 0.19385 Alpha virt. eigenvalues -- 0.19587 0.19826 0.20387 0.21523 0.21852 Alpha virt. eigenvalues -- 0.22175 0.22316 0.23030 0.23831 0.23949 Alpha virt. eigenvalues -- 0.24483 0.24621 0.25808 0.26016 0.26220 Alpha virt. eigenvalues -- 0.26734 0.26769 0.27356 0.28530 0.28783 Alpha virt. eigenvalues -- 0.28999 0.29515 0.30278 0.30503 0.31188 Alpha virt. eigenvalues -- 0.31390 0.32081 0.32697 0.32839 0.33421 Alpha virt. eigenvalues -- 0.33726 0.34600 0.35136 0.35213 0.35585 Alpha virt. eigenvalues -- 0.35987 0.36407 0.36675 0.36994 0.37550 Alpha virt. eigenvalues -- 0.38175 0.38394 0.38703 0.39335 0.39757 Alpha virt. eigenvalues -- 0.40480 0.40643 0.41091 0.41488 0.41825 Alpha virt. eigenvalues -- 0.42391 0.43343 0.43625 0.44074 0.44654 Alpha virt. eigenvalues -- 0.44868 0.45197 0.45705 0.45887 0.46532 Alpha virt. eigenvalues -- 0.47394 0.47761 0.48328 0.48430 0.49036 Alpha virt. eigenvalues -- 0.49282 0.49501 0.50018 0.50548 0.51615 Alpha virt. eigenvalues -- 0.51809 0.52260 0.52824 0.53066 0.53957 Alpha virt. eigenvalues -- 0.54036 0.54709 0.55486 0.55631 0.56087 Alpha virt. eigenvalues -- 0.56520 0.57337 0.57753 0.58883 0.58988 Alpha virt. eigenvalues -- 0.59412 0.59981 0.60437 0.60711 0.61182 Alpha virt. eigenvalues -- 0.62102 0.62750 0.63213 0.64081 0.64699 Alpha virt. eigenvalues -- 0.65566 0.66122 0.66418 0.67034 0.67412 Alpha virt. eigenvalues -- 0.68154 0.68530 0.69905 0.70716 0.72267 Alpha virt. eigenvalues -- 0.72629 0.72781 0.73601 0.74259 0.74910 Alpha virt. eigenvalues -- 0.75480 0.75800 0.76382 0.77395 0.78261 Alpha virt. eigenvalues -- 0.78504 0.78660 0.79483 0.79853 0.80528 Alpha virt. eigenvalues -- 0.81323 0.81563 0.82746 0.82937 0.83550 Alpha virt. eigenvalues -- 0.84134 0.84666 0.85135 0.86004 0.87296 Alpha virt. eigenvalues -- 0.87917 0.88311 0.88631 0.89126 0.89551 Alpha virt. eigenvalues -- 0.90182 0.90825 0.91194 0.92514 0.92735 Alpha virt. eigenvalues -- 0.93358 0.93594 0.93959 0.94535 0.94892 Alpha virt. eigenvalues -- 0.95827 0.96705 0.97879 0.98303 0.98796 Alpha virt. eigenvalues -- 0.99277 0.99416 1.00367 1.00411 1.01251 Alpha virt. eigenvalues -- 1.01856 1.02217 1.02521 1.03729 1.04378 Alpha virt. eigenvalues -- 1.04736 1.05254 1.06067 1.06641 1.07338 Alpha virt. eigenvalues -- 1.07533 1.08675 1.09336 1.09564 1.10449 Alpha virt. eigenvalues -- 1.11336 1.11757 1.11872 1.13088 1.13993 Alpha virt. eigenvalues -- 1.14793 1.15043 1.15184 1.16402 1.16761 Alpha virt. eigenvalues -- 1.17527 1.18437 1.19092 1.19441 1.19858 Alpha virt. eigenvalues -- 1.21088 1.21313 1.22505 1.22679 1.22912 Alpha virt. eigenvalues -- 1.24343 1.25454 1.26038 1.27263 1.28570 Alpha virt. eigenvalues -- 1.28645 1.29333 1.29685 1.30279 1.32267 Alpha virt. eigenvalues -- 1.32453 1.33040 1.33362 1.34533 1.34929 Alpha virt. eigenvalues -- 1.35475 1.37608 1.38283 1.39161 1.39535 Alpha virt. eigenvalues -- 1.40010 1.40331 1.41793 1.42166 1.42483 Alpha virt. eigenvalues -- 1.42835 1.44148 1.44496 1.45039 1.45683 Alpha virt. eigenvalues -- 1.46945 1.47522 1.49098 1.49681 1.49806 Alpha virt. eigenvalues -- 1.50638 1.51087 1.52937 1.53258 1.53534 Alpha virt. eigenvalues -- 1.54403 1.55223 1.56088 1.56528 1.57567 Alpha virt. eigenvalues -- 1.57592 1.59010 1.59442 1.59610 1.60165 Alpha virt. eigenvalues -- 1.61043 1.61347 1.61948 1.62436 1.63152 Alpha virt. eigenvalues -- 1.64406 1.65091 1.65480 1.66082 1.66380 Alpha virt. eigenvalues -- 1.66956 1.67105 1.67930 1.68450 1.69964 Alpha virt. eigenvalues -- 1.70610 1.71970 1.72997 1.73506 1.74172 Alpha virt. eigenvalues -- 1.74559 1.74834 1.75759 1.77041 1.77122 Alpha virt. eigenvalues -- 1.77844 1.78569 1.78892 1.79937 1.80629 Alpha virt. eigenvalues -- 1.80945 1.81923 1.82466 1.82938 1.84419 Alpha virt. eigenvalues -- 1.85206 1.85880 1.86212 1.86735 1.87714 Alpha virt. eigenvalues -- 1.88906 1.90702 1.90844 1.91514 1.92025 Alpha virt. eigenvalues -- 1.93534 1.94611 1.95380 1.96166 1.96685 Alpha virt. eigenvalues -- 1.97806 1.99219 2.00377 2.00803 2.02201 Alpha virt. eigenvalues -- 2.02935 2.03582 2.04630 2.04850 2.05938 Alpha virt. eigenvalues -- 2.06261 2.06998 2.08712 2.09874 2.11317 Alpha virt. eigenvalues -- 2.11799 2.12734 2.14582 2.15005 2.15769 Alpha virt. eigenvalues -- 2.16241 2.17316 2.17942 2.19531 2.20070 Alpha virt. eigenvalues -- 2.20832 2.21752 2.22368 2.23380 2.24374 Alpha virt. eigenvalues -- 2.25207 2.26541 2.27203 2.28029 2.28985 Alpha virt. eigenvalues -- 2.30902 2.31905 2.32943 2.33874 2.35023 Alpha virt. eigenvalues -- 2.35426 2.37141 2.38208 2.39839 2.40778 Alpha virt. eigenvalues -- 2.41512 2.41871 2.43966 2.46818 2.47594 Alpha virt. eigenvalues -- 2.48733 2.50059 2.51380 2.53820 2.54667 Alpha virt. eigenvalues -- 2.55429 2.57640 2.58852 2.60770 2.61639 Alpha virt. eigenvalues -- 2.62285 2.62568 2.67184 2.67986 2.68883 Alpha virt. eigenvalues -- 2.69565 2.74868 2.75631 2.78553 2.79826 Alpha virt. eigenvalues -- 2.82505 2.85096 2.86572 2.89108 2.90497 Alpha virt. eigenvalues -- 2.93113 2.94139 2.96930 2.98409 3.00277 Alpha virt. eigenvalues -- 3.02065 3.03926 3.05177 3.06869 3.08228 Alpha virt. eigenvalues -- 3.10814 3.13392 3.17291 3.18874 3.19681 Alpha virt. eigenvalues -- 3.21781 3.24855 3.27013 3.28363 3.29549 Alpha virt. eigenvalues -- 3.30772 3.32026 3.33614 3.34862 3.37382 Alpha virt. eigenvalues -- 3.38383 3.39894 3.41567 3.42307 3.43705 Alpha virt. eigenvalues -- 3.44261 3.46362 3.46995 3.47940 3.48501 Alpha virt. eigenvalues -- 3.49232 3.50878 3.51829 3.52165 3.54017 Alpha virt. eigenvalues -- 3.54832 3.56268 3.56772 3.57907 3.58863 Alpha virt. eigenvalues -- 3.60224 3.61011 3.61686 3.62301 3.63060 Alpha virt. eigenvalues -- 3.65966 3.66331 3.67940 3.68309 3.70898 Alpha virt. eigenvalues -- 3.71291 3.71783 3.72770 3.73781 3.74043 Alpha virt. eigenvalues -- 3.76139 3.77162 3.78498 3.80015 3.80675 Alpha virt. eigenvalues -- 3.80877 3.81639 3.81807 3.82863 3.83540 Alpha virt. eigenvalues -- 3.85637 3.86527 3.87240 3.89558 3.90395 Alpha virt. eigenvalues -- 3.92542 3.92874 3.94570 3.95277 3.95551 Alpha virt. eigenvalues -- 3.97296 3.97581 3.99584 3.99919 4.01495 Alpha virt. eigenvalues -- 4.02334 4.03594 4.04070 4.05221 4.06495 Alpha virt. eigenvalues -- 4.07392 4.08766 4.10017 4.11063 4.11667 Alpha virt. eigenvalues -- 4.13631 4.13991 4.15217 4.16138 4.18557 Alpha virt. eigenvalues -- 4.19624 4.20672 4.23243 4.24528 4.24869 Alpha virt. eigenvalues -- 4.26223 4.27997 4.29814 4.30819 4.31377 Alpha virt. eigenvalues -- 4.35194 4.35789 4.37950 4.39131 4.40194 Alpha virt. eigenvalues -- 4.41514 4.41839 4.43902 4.45003 4.47332 Alpha virt. eigenvalues -- 4.49883 4.51471 4.52555 4.54001 4.55149 Alpha virt. eigenvalues -- 4.55938 4.56779 4.57361 4.60834 4.61532 Alpha virt. eigenvalues -- 4.62244 4.62539 4.63896 4.64558 4.66404 Alpha virt. eigenvalues -- 4.68058 4.69566 4.70837 4.71640 4.72256 Alpha virt. eigenvalues -- 4.73536 4.73997 4.74654 4.76074 4.79139 Alpha virt. eigenvalues -- 4.80256 4.81874 4.83393 4.84264 4.85657 Alpha virt. eigenvalues -- 4.87470 4.88875 4.89895 4.90737 4.93887 Alpha virt. eigenvalues -- 4.95243 4.96784 4.99504 5.00318 5.02098 Alpha virt. eigenvalues -- 5.03115 5.04306 5.06013 5.06772 5.08343 Alpha virt. eigenvalues -- 5.08466 5.11889 5.12308 5.13888 5.14609 Alpha virt. eigenvalues -- 5.16348 5.17084 5.18983 5.20292 5.22468 Alpha virt. eigenvalues -- 5.23129 5.24310 5.24769 5.26827 5.28397 Alpha virt. eigenvalues -- 5.28774 5.31914 5.32627 5.33283 5.36608 Alpha virt. eigenvalues -- 5.37241 5.38277 5.40736 5.42976 5.43629 Alpha virt. eigenvalues -- 5.45826 5.46070 5.46837 5.48788 5.53397 Alpha virt. eigenvalues -- 5.54644 5.57146 5.57914 5.61179 5.62958 Alpha virt. eigenvalues -- 5.65406 5.66614 5.69608 5.76965 5.78353 Alpha virt. eigenvalues -- 5.82106 5.82681 5.84826 5.87754 5.89166 Alpha virt. eigenvalues -- 5.90688 5.92782 5.94093 5.96107 5.97687 Alpha virt. eigenvalues -- 5.99317 6.01851 6.04057 6.05878 6.07425 Alpha virt. eigenvalues -- 6.09725 6.12286 6.26126 6.29047 6.32578 Alpha virt. eigenvalues -- 6.34514 6.36546 6.44672 6.48858 6.51024 Alpha virt. eigenvalues -- 6.56252 6.57358 6.59840 6.60091 6.61612 Alpha virt. eigenvalues -- 6.63194 6.64745 6.66872 6.69372 6.70115 Alpha virt. eigenvalues -- 6.72750 6.75727 6.75791 6.80129 6.85523 Alpha virt. eigenvalues -- 6.87483 6.91188 6.98763 7.00109 7.02970 Alpha virt. eigenvalues -- 7.07824 7.14208 7.16387 7.18347 7.19479 Alpha virt. eigenvalues -- 7.23590 7.28740 7.34209 7.40785 7.47527 Alpha virt. eigenvalues -- 7.48131 7.62755 7.80943 7.90289 7.98236 Alpha virt. eigenvalues -- 8.26015 8.37421 13.55808 15.78496 15.94269 Alpha virt. eigenvalues -- 17.24040 17.47425 17.65490 18.07373 18.44620 Alpha virt. eigenvalues -- 19.53326 Beta occ. eigenvalues -- -19.35662 -19.30361 -19.25584 -10.37116 -10.34742 Beta occ. eigenvalues -- -10.29525 -10.29315 -10.28904 -10.27963 -1.25789 Beta occ. eigenvalues -- -1.12397 -0.96862 -0.87994 -0.85196 -0.80639 Beta occ. eigenvalues -- -0.79590 -0.70722 -0.65310 -0.61188 -0.58667 Beta occ. eigenvalues -- -0.56938 -0.54711 -0.54553 -0.52891 -0.50118 Beta occ. eigenvalues -- -0.49558 -0.48941 -0.47563 -0.46918 -0.45760 Beta occ. eigenvalues -- -0.44379 -0.43433 -0.42542 -0.40734 -0.36447 Beta occ. eigenvalues -- -0.34468 Beta virt. eigenvalues -- -0.03120 0.02721 0.03299 0.03839 0.04227 Beta virt. eigenvalues -- 0.05240 0.05423 0.05482 0.06095 0.06677 Beta virt. eigenvalues -- 0.07476 0.07794 0.08355 0.08583 0.09980 Beta virt. eigenvalues -- 0.10618 0.11035 0.11594 0.12119 0.12334 Beta virt. eigenvalues -- 0.12664 0.12812 0.13493 0.13771 0.14028 Beta virt. eigenvalues -- 0.14726 0.15000 0.15249 0.15460 0.16123 Beta virt. eigenvalues -- 0.16379 0.16749 0.17432 0.18196 0.18629 Beta virt. eigenvalues -- 0.19429 0.19644 0.19907 0.20433 0.21748 Beta virt. eigenvalues -- 0.21973 0.22334 0.22656 0.23138 0.23854 Beta virt. eigenvalues -- 0.24046 0.24503 0.24639 0.25878 0.26031 Beta virt. eigenvalues -- 0.26326 0.26793 0.26937 0.27504 0.28694 Beta virt. eigenvalues -- 0.28920 0.29059 0.29585 0.30341 0.30701 Beta virt. eigenvalues -- 0.31203 0.31464 0.32163 0.32721 0.32899 Beta virt. eigenvalues -- 0.33448 0.33743 0.34652 0.35158 0.35246 Beta virt. eigenvalues -- 0.35617 0.36011 0.36420 0.36687 0.37010 Beta virt. eigenvalues -- 0.37585 0.38183 0.38403 0.38784 0.39356 Beta virt. eigenvalues -- 0.39790 0.40502 0.40639 0.41147 0.41497 Beta virt. eigenvalues -- 0.41827 0.42402 0.43353 0.43618 0.44097 Beta virt. eigenvalues -- 0.44672 0.44900 0.45225 0.45702 0.45912 Beta virt. eigenvalues -- 0.46545 0.47396 0.47795 0.48384 0.48447 Beta virt. eigenvalues -- 0.49086 0.49319 0.49552 0.50041 0.50548 Beta virt. eigenvalues -- 0.51657 0.51819 0.52288 0.52830 0.53077 Beta virt. eigenvalues -- 0.53972 0.54052 0.54733 0.55563 0.55669 Beta virt. eigenvalues -- 0.56104 0.56532 0.57350 0.57800 0.58889 Beta virt. eigenvalues -- 0.59007 0.59434 0.60002 0.60455 0.60780 Beta virt. eigenvalues -- 0.61190 0.62130 0.62793 0.63260 0.64123 Beta virt. eigenvalues -- 0.64708 0.65607 0.66168 0.66470 0.67050 Beta virt. eigenvalues -- 0.67487 0.68232 0.68572 0.69983 0.70716 Beta virt. eigenvalues -- 0.72300 0.72727 0.72909 0.73746 0.74299 Beta virt. eigenvalues -- 0.74956 0.75506 0.76036 0.76470 0.77438 Beta virt. eigenvalues -- 0.78259 0.78569 0.78783 0.79562 0.79948 Beta virt. eigenvalues -- 0.80559 0.81323 0.81626 0.82815 0.82982 Beta virt. eigenvalues -- 0.83707 0.84188 0.84762 0.85173 0.86051 Beta virt. eigenvalues -- 0.87341 0.87929 0.88373 0.88687 0.89192 Beta virt. eigenvalues -- 0.89610 0.90208 0.90856 0.91245 0.92525 Beta virt. eigenvalues -- 0.92821 0.93460 0.93674 0.94032 0.94604 Beta virt. eigenvalues -- 0.95047 0.95894 0.96809 0.97918 0.98384 Beta virt. eigenvalues -- 0.98870 0.99368 0.99445 1.00401 1.00494 Beta virt. eigenvalues -- 1.01334 1.01912 1.02280 1.02598 1.03823 Beta virt. eigenvalues -- 1.04515 1.04832 1.05363 1.06082 1.06657 Beta virt. eigenvalues -- 1.07364 1.07620 1.08725 1.09359 1.09644 Beta virt. eigenvalues -- 1.10504 1.11430 1.11818 1.11897 1.13134 Beta virt. eigenvalues -- 1.14051 1.14829 1.15080 1.15245 1.16447 Beta virt. eigenvalues -- 1.16898 1.17567 1.18485 1.19159 1.19460 Beta virt. eigenvalues -- 1.19924 1.21176 1.21348 1.22532 1.22712 Beta virt. eigenvalues -- 1.22981 1.24395 1.25505 1.26094 1.27293 Beta virt. eigenvalues -- 1.28598 1.28669 1.29447 1.29718 1.30415 Beta virt. eigenvalues -- 1.32281 1.32493 1.33074 1.33409 1.34648 Beta virt. eigenvalues -- 1.34982 1.35551 1.37647 1.38374 1.39207 Beta virt. eigenvalues -- 1.39590 1.40110 1.40359 1.41847 1.42242 Beta virt. eigenvalues -- 1.42510 1.42915 1.44205 1.44517 1.45208 Beta virt. eigenvalues -- 1.45731 1.47091 1.47584 1.49274 1.49763 Beta virt. eigenvalues -- 1.49828 1.50673 1.51182 1.52987 1.53365 Beta virt. eigenvalues -- 1.53590 1.54606 1.55331 1.56129 1.56659 Beta virt. eigenvalues -- 1.57592 1.57695 1.59053 1.59471 1.59622 Beta virt. eigenvalues -- 1.60222 1.61096 1.61485 1.61983 1.62593 Beta virt. eigenvalues -- 1.63203 1.64435 1.65174 1.65519 1.66129 Beta virt. eigenvalues -- 1.66404 1.67024 1.67138 1.67962 1.68552 Beta virt. eigenvalues -- 1.69997 1.70690 1.72068 1.73084 1.73603 Beta virt. eigenvalues -- 1.74235 1.74615 1.74912 1.75826 1.77079 Beta virt. eigenvalues -- 1.77263 1.77920 1.78751 1.78994 1.79990 Beta virt. eigenvalues -- 1.80688 1.80980 1.82001 1.82548 1.82971 Beta virt. eigenvalues -- 1.84470 1.85318 1.85987 1.86285 1.86840 Beta virt. eigenvalues -- 1.87842 1.88975 1.90795 1.90913 1.91570 Beta virt. eigenvalues -- 1.92171 1.93594 1.94712 1.95444 1.96366 Beta virt. eigenvalues -- 1.96879 1.97985 1.99316 2.00513 2.00936 Beta virt. eigenvalues -- 2.02384 2.03062 2.03677 2.04721 2.04939 Beta virt. eigenvalues -- 2.06030 2.06537 2.07192 2.08861 2.09921 Beta virt. eigenvalues -- 2.11465 2.12006 2.12794 2.14780 2.15085 Beta virt. eigenvalues -- 2.16178 2.16557 2.17841 2.18092 2.19744 Beta virt. eigenvalues -- 2.20203 2.21210 2.21894 2.22607 2.23620 Beta virt. eigenvalues -- 2.24890 2.25578 2.26636 2.27332 2.28349 Beta virt. eigenvalues -- 2.29360 2.31391 2.32194 2.33343 2.34293 Beta virt. eigenvalues -- 2.35513 2.35633 2.37360 2.38410 2.40050 Beta virt. eigenvalues -- 2.41032 2.41732 2.42485 2.44296 2.47031 Beta virt. eigenvalues -- 2.47978 2.48919 2.50361 2.51555 2.54007 Beta virt. eigenvalues -- 2.55025 2.55650 2.57853 2.59113 2.61075 Beta virt. eigenvalues -- 2.62027 2.62745 2.62845 2.67538 2.68419 Beta virt. eigenvalues -- 2.69203 2.69995 2.75020 2.75883 2.78743 Beta virt. eigenvalues -- 2.80085 2.82863 2.85203 2.86676 2.89385 Beta virt. eigenvalues -- 2.90616 2.93380 2.94369 2.97134 2.98655 Beta virt. eigenvalues -- 3.00449 3.02291 3.04073 3.05321 3.07168 Beta virt. eigenvalues -- 3.08558 3.11107 3.13527 3.17491 3.18985 Beta virt. eigenvalues -- 3.19848 3.22133 3.25544 3.27323 3.28559 Beta virt. eigenvalues -- 3.29896 3.31004 3.32356 3.33742 3.34983 Beta virt. eigenvalues -- 3.37460 3.38459 3.39976 3.41637 3.42339 Beta virt. eigenvalues -- 3.44155 3.44368 3.46606 3.47041 3.47976 Beta virt. eigenvalues -- 3.48646 3.49259 3.51023 3.51872 3.52203 Beta virt. eigenvalues -- 3.54091 3.54911 3.56327 3.56802 3.57947 Beta virt. eigenvalues -- 3.58914 3.60276 3.61077 3.61770 3.62358 Beta virt. eigenvalues -- 3.63107 3.66072 3.66370 3.67996 3.68435 Beta virt. eigenvalues -- 3.70981 3.71352 3.71830 3.72824 3.73832 Beta virt. eigenvalues -- 3.74093 3.76182 3.77269 3.78564 3.80070 Beta virt. eigenvalues -- 3.80703 3.80933 3.81688 3.81852 3.82905 Beta virt. eigenvalues -- 3.83577 3.85674 3.86577 3.87300 3.89605 Beta virt. eigenvalues -- 3.90439 3.92571 3.92938 3.94602 3.95359 Beta virt. eigenvalues -- 3.95594 3.97396 3.97638 3.99645 3.99980 Beta virt. eigenvalues -- 4.01554 4.02398 4.03661 4.04116 4.05336 Beta virt. eigenvalues -- 4.06542 4.07455 4.08812 4.10066 4.11205 Beta virt. eigenvalues -- 4.11759 4.13766 4.14051 4.15278 4.16198 Beta virt. eigenvalues -- 4.18617 4.19659 4.20720 4.23344 4.24587 Beta virt. eigenvalues -- 4.24902 4.26294 4.28043 4.30091 4.30846 Beta virt. eigenvalues -- 4.31505 4.35236 4.35829 4.38032 4.39381 Beta virt. eigenvalues -- 4.40301 4.41616 4.42145 4.44061 4.45075 Beta virt. eigenvalues -- 4.47379 4.49994 4.51570 4.52794 4.54106 Beta virt. eigenvalues -- 4.55491 4.56702 4.57121 4.57494 4.60895 Beta virt. eigenvalues -- 4.61690 4.62417 4.62604 4.64586 4.64909 Beta virt. eigenvalues -- 4.66563 4.68094 4.69827 4.70965 4.71794 Beta virt. eigenvalues -- 4.72506 4.73834 4.74051 4.75084 4.76557 Beta virt. eigenvalues -- 4.79303 4.80887 4.82055 4.83525 4.84390 Beta virt. eigenvalues -- 4.85736 4.87542 4.89146 4.90212 4.91159 Beta virt. eigenvalues -- 4.94210 4.95385 4.96950 4.99520 5.00496 Beta virt. eigenvalues -- 5.02216 5.03211 5.04339 5.06100 5.06869 Beta virt. eigenvalues -- 5.08389 5.08534 5.12058 5.12375 5.14079 Beta virt. eigenvalues -- 5.14744 5.16395 5.17100 5.19042 5.20321 Beta virt. eigenvalues -- 5.22588 5.23191 5.24372 5.24786 5.26868 Beta virt. eigenvalues -- 5.28467 5.28792 5.31991 5.32714 5.33381 Beta virt. eigenvalues -- 5.36667 5.37322 5.38352 5.40806 5.43018 Beta virt. eigenvalues -- 5.43687 5.45859 5.46098 5.46869 5.48822 Beta virt. eigenvalues -- 5.53485 5.54661 5.57275 5.57962 5.61226 Beta virt. eigenvalues -- 5.63006 5.65517 5.66639 5.69664 5.77538 Beta virt. eigenvalues -- 5.78581 5.82292 5.82977 5.84979 5.87824 Beta virt. eigenvalues -- 5.89192 5.90797 5.92835 5.94470 5.96176 Beta virt. eigenvalues -- 5.97832 5.99444 6.01988 6.04539 6.06130 Beta virt. eigenvalues -- 6.08085 6.11623 6.13113 6.26763 6.31293 Beta virt. eigenvalues -- 6.36099 6.36238 6.38942 6.45136 6.49098 Beta virt. eigenvalues -- 6.52907 6.56661 6.57630 6.60304 6.60749 Beta virt. eigenvalues -- 6.63235 6.63447 6.65403 6.67820 6.70015 Beta virt. eigenvalues -- 6.71385 6.74493 6.75924 6.76771 6.81214 Beta virt. eigenvalues -- 6.90838 6.92436 6.92623 6.98879 7.00557 Beta virt. eigenvalues -- 7.07042 7.09915 7.14362 7.16630 7.21084 Beta virt. eigenvalues -- 7.22249 7.24804 7.28786 7.37067 7.42400 Beta virt. eigenvalues -- 7.47682 7.51134 7.62797 7.82056 7.90355 Beta virt. eigenvalues -- 7.99537 8.26024 8.38420 13.58569 15.78809 Beta virt. eigenvalues -- 15.95273 17.24036 17.47431 17.65532 18.07393 Beta virt. eigenvalues -- 18.44628 19.53362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.411707 0.466731 -0.011369 0.003076 -0.073206 0.004539 2 C 0.466731 7.161013 0.463152 0.468866 -0.532390 0.005077 3 H -0.011369 0.463152 0.369996 0.010746 -0.061403 -0.036881 4 H 0.003076 0.468866 0.010746 0.373715 -0.014858 -0.033340 5 C -0.073206 -0.532390 -0.061403 -0.014858 6.581143 -0.546848 6 C 0.004539 0.005077 -0.036881 -0.033340 -0.546848 6.425694 7 H -0.003299 -0.140875 -0.027166 -0.007297 0.005379 0.295692 8 H 0.002862 -0.039722 -0.007860 -0.020876 -0.192862 0.470348 9 C -0.005609 0.006926 0.011320 0.010344 0.277756 -0.170501 10 H -0.001509 -0.005981 0.000525 0.000071 0.023650 -0.080721 11 C 0.002097 0.007182 -0.001512 0.002126 -0.067440 0.082670 12 H 0.000480 -0.001791 -0.000146 0.000222 -0.000824 -0.014825 13 H 0.000124 0.001676 -0.000053 0.000077 -0.028086 0.021605 14 H 0.000482 0.002031 -0.000369 0.000077 0.011403 -0.004603 15 C -0.029785 -0.212729 0.003349 -0.030673 -0.838227 -0.025030 16 H -0.018896 -0.068165 0.001127 -0.008079 -0.178863 0.021189 17 H 0.000619 -0.038626 -0.004620 -0.006674 -0.041781 0.019332 18 H -0.002086 0.031508 0.002070 0.004550 -0.004609 -0.084142 19 O -0.026469 -0.005969 0.011369 -0.006323 -0.325093 0.125542 20 O 0.006021 -0.002604 0.010921 -0.003330 -0.122009 0.008495 21 O 0.000013 -0.001206 0.000202 0.000546 0.001454 -0.039958 22 H 0.000119 0.001552 0.000080 0.000084 0.001154 -0.016591 7 8 9 10 11 12 1 H -0.003299 0.002862 -0.005609 -0.001509 0.002097 0.000480 2 C -0.140875 -0.039722 0.006926 -0.005981 0.007182 -0.001791 3 H -0.027166 -0.007860 0.011320 0.000525 -0.001512 -0.000146 4 H -0.007297 -0.020876 0.010344 0.000071 0.002126 0.000222 5 C 0.005379 -0.192862 0.277756 0.023650 -0.067440 -0.000824 6 C 0.295692 0.470348 -0.170501 -0.080721 0.082670 -0.014825 7 H 0.679522 -0.053143 -0.138217 0.032816 -0.030177 0.007559 8 H -0.053143 0.650452 -0.196111 -0.009589 0.021979 -0.001992 9 C -0.138217 -0.196111 5.893806 0.340616 -0.035106 0.016426 10 H 0.032816 -0.009589 0.340616 0.709287 -0.101761 0.000165 11 C -0.030177 0.021979 -0.035106 -0.101761 5.979670 0.347728 12 H 0.007559 -0.001992 0.016426 0.000165 0.347728 0.320452 13 H -0.003858 0.003977 -0.062173 -0.043376 0.450795 -0.012652 14 H -0.012860 0.002925 -0.000679 -0.007669 0.390205 0.001217 15 C 0.048862 0.053097 -0.084342 0.021176 -0.014097 -0.004448 16 H 0.002319 0.006372 0.008621 0.004930 -0.004268 -0.002314 17 H 0.011610 0.003324 -0.012321 -0.007871 0.001587 -0.000152 18 H -0.003688 -0.006310 -0.004279 -0.013850 0.004628 0.002574 19 O -0.013002 0.009189 -0.019668 -0.006617 0.001653 0.010695 20 O -0.016854 0.018437 -0.023515 -0.001247 0.015422 0.003447 21 O 0.004930 0.026448 -0.263428 0.074793 0.008486 0.000137 22 H -0.009315 -0.004233 0.027616 -0.031368 0.008071 -0.004458 13 14 15 16 17 18 1 H 0.000124 0.000482 -0.029785 -0.018896 0.000619 -0.002086 2 C 0.001676 0.002031 -0.212729 -0.068165 -0.038626 0.031508 3 H -0.000053 -0.000369 0.003349 0.001127 -0.004620 0.002070 4 H 0.000077 0.000077 -0.030673 -0.008079 -0.006674 0.004550 5 C -0.028086 0.011403 -0.838227 -0.178863 -0.041781 -0.004609 6 C 0.021605 -0.004603 -0.025030 0.021189 0.019332 -0.084142 7 H -0.003858 -0.012860 0.048862 0.002319 0.011610 -0.003688 8 H 0.003977 0.002925 0.053097 0.006372 0.003324 -0.006310 9 C -0.062173 -0.000679 -0.084342 0.008621 -0.012321 -0.004279 10 H -0.043376 -0.007669 0.021176 0.004930 -0.007871 -0.013850 11 C 0.450795 0.390205 -0.014097 -0.004268 0.001587 0.004628 12 H -0.012652 0.001217 -0.004448 -0.002314 -0.000152 0.002574 13 H 0.428922 -0.004000 0.001901 -0.000318 0.000199 0.001565 14 H -0.004000 0.367479 -0.002595 -0.000561 0.000203 0.001227 15 C 0.001901 -0.002595 7.044509 0.582437 0.390843 0.326875 16 H -0.000318 -0.000561 0.582437 0.481755 0.001357 -0.037870 17 H 0.000199 0.000203 0.390843 0.001357 0.382091 -0.022952 18 H 0.001565 0.001227 0.326875 -0.037870 -0.022952 0.461285 19 O -0.000193 -0.001515 0.071803 0.033913 -0.003976 0.027230 20 O 0.004886 -0.001758 0.021812 -0.002802 0.000792 -0.005046 21 O 0.005109 0.002435 0.002122 0.000252 -0.001708 -0.000001 22 H 0.009664 0.011586 -0.000840 -0.000208 -0.000550 0.000636 19 20 21 22 1 H -0.026469 0.006021 0.000013 0.000119 2 C -0.005969 -0.002604 -0.001206 0.001552 3 H 0.011369 0.010921 0.000202 0.000080 4 H -0.006323 -0.003330 0.000546 0.000084 5 C -0.325093 -0.122009 0.001454 0.001154 6 C 0.125542 0.008495 -0.039958 -0.016591 7 H -0.013002 -0.016854 0.004930 -0.009315 8 H 0.009189 0.018437 0.026448 -0.004233 9 C -0.019668 -0.023515 -0.263428 0.027616 10 H -0.006617 -0.001247 0.074793 -0.031368 11 C 0.001653 0.015422 0.008486 0.008071 12 H 0.010695 0.003447 0.000137 -0.004458 13 H -0.000193 0.004886 0.005109 0.009664 14 H -0.001515 -0.001758 0.002435 0.011586 15 C 0.071803 0.021812 0.002122 -0.000840 16 H 0.033913 -0.002802 0.000252 -0.000208 17 H -0.003976 0.000792 -0.001708 -0.000550 18 H 0.027230 -0.005046 -0.000001 0.000636 19 O 8.720144 -0.273008 -0.002246 0.000066 20 O -0.273008 8.792452 0.001278 0.000076 21 O -0.002246 0.001278 8.665870 0.192024 22 H 0.000066 0.000076 0.192024 0.703405 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001281 0.000788 0.001170 -0.002519 -0.006445 -0.000198 2 C 0.000788 0.001941 -0.001804 -0.000309 -0.007107 0.005452 3 H 0.001170 -0.001804 0.004054 -0.003856 -0.007233 -0.001101 4 H -0.002519 -0.000309 -0.003856 0.005477 0.010487 0.003861 5 C -0.006445 -0.007107 -0.007233 0.010487 -0.036334 0.052909 6 C -0.000198 0.005452 -0.001101 0.003861 0.052909 0.011449 7 H -0.000423 0.000912 -0.003557 0.002250 0.026943 -0.012378 8 H 0.001420 0.012728 0.007279 -0.007813 -0.027072 -0.024970 9 C -0.000267 -0.003708 -0.001030 0.000448 -0.005913 0.006621 10 H 0.000020 0.000070 -0.000058 -0.000026 0.001683 0.000892 11 C -0.000014 0.001561 -0.000092 0.000153 -0.005483 0.004863 12 H -0.000035 -0.000255 -0.000030 -0.000030 0.006723 -0.004611 13 H 0.000044 0.000746 0.000030 0.000065 -0.002624 0.001813 14 H -0.000015 -0.000301 0.000039 -0.000049 -0.000441 -0.000151 15 C 0.003218 0.006662 0.005140 -0.006933 -0.029094 -0.012409 16 H 0.002017 0.003568 0.001408 -0.002742 -0.024964 -0.002799 17 H -0.000203 -0.000748 -0.000045 0.000385 0.007732 -0.001525 18 H -0.000442 -0.000798 -0.000301 0.000729 0.010525 0.001286 19 O 0.002161 -0.016399 0.002196 -0.001646 0.014703 -0.019456 20 O -0.001841 -0.004468 -0.006684 0.002202 0.023195 -0.004000 21 O 0.000018 0.000159 0.000042 0.000010 -0.001915 0.001626 22 H -0.000003 -0.000074 -0.000001 -0.000015 0.000040 -0.000586 7 8 9 10 11 12 1 H -0.000423 0.001420 -0.000267 0.000020 -0.000014 -0.000035 2 C 0.000912 0.012728 -0.003708 0.000070 0.001561 -0.000255 3 H -0.003557 0.007279 -0.001030 -0.000058 -0.000092 -0.000030 4 H 0.002250 -0.007813 0.000448 -0.000026 0.000153 -0.000030 5 C 0.026943 -0.027072 -0.005913 0.001683 -0.005483 0.006723 6 C -0.012378 -0.024970 0.006621 0.000892 0.004863 -0.004611 7 H 0.012306 -0.035473 0.016344 0.001286 -0.002122 0.000849 8 H -0.035473 0.086611 -0.023749 -0.001945 0.002434 -0.002082 9 C 0.016344 -0.023749 0.017730 0.001203 -0.009796 0.007480 10 H 0.001286 -0.001945 0.001203 -0.001945 0.000432 0.000362 11 C -0.002122 0.002434 -0.009796 0.000432 0.023401 -0.004727 12 H 0.000849 -0.002082 0.007480 0.000362 -0.004727 0.004126 13 H -0.002158 0.002177 -0.009315 -0.001136 0.001442 -0.009228 14 H 0.001032 -0.000612 0.003234 0.000048 -0.004527 0.003038 15 C -0.006981 0.011351 -0.003914 0.000153 0.002131 -0.001715 16 H -0.001269 0.003546 -0.001551 0.000074 0.000190 -0.000203 17 H -0.000110 -0.001677 0.001407 0.000151 -0.000043 0.000039 18 H 0.000895 -0.003654 0.002146 -0.000678 -0.000683 0.000311 19 O 0.008108 -0.009178 0.010868 0.000127 -0.007421 0.004575 20 O -0.009546 0.005660 -0.005274 -0.000436 0.004539 -0.005740 21 O -0.001643 0.003778 -0.003840 -0.000655 0.000139 -0.000933 22 H 0.000588 -0.000998 0.001309 0.000418 0.000434 0.000423 13 14 15 16 17 18 1 H 0.000044 -0.000015 0.003218 0.002017 -0.000203 -0.000442 2 C 0.000746 -0.000301 0.006662 0.003568 -0.000748 -0.000798 3 H 0.000030 0.000039 0.005140 0.001408 -0.000045 -0.000301 4 H 0.000065 -0.000049 -0.006933 -0.002742 0.000385 0.000729 5 C -0.002624 -0.000441 -0.029094 -0.024964 0.007732 0.010525 6 C 0.001813 -0.000151 -0.012409 -0.002799 -0.001525 0.001286 7 H -0.002158 0.001032 -0.006981 -0.001269 -0.000110 0.000895 8 H 0.002177 -0.000612 0.011351 0.003546 -0.001677 -0.003654 9 C -0.009315 0.003234 -0.003914 -0.001551 0.001407 0.002146 10 H -0.001136 0.000048 0.000153 0.000074 0.000151 -0.000678 11 C 0.001442 -0.004527 0.002131 0.000190 -0.000043 -0.000683 12 H -0.009228 0.003038 -0.001715 -0.000203 0.000039 0.000311 13 H 0.020694 -0.004554 0.001112 0.000012 -0.000009 0.000248 14 H -0.004554 -0.003514 -0.000042 0.000033 0.000015 -0.000114 15 C 0.001112 -0.000042 0.029714 0.014494 -0.006928 -0.009598 16 H 0.000012 0.000033 0.014494 0.016553 -0.002605 -0.008756 17 H -0.000009 0.000015 -0.006928 -0.002605 -0.001221 0.004656 18 H 0.000248 -0.000114 -0.009598 -0.008756 0.004656 0.004581 19 O -0.004003 0.000715 0.008326 0.005547 0.000744 0.000626 20 O 0.003392 0.000609 -0.000322 -0.000533 -0.000076 -0.000475 21 O 0.002565 -0.000845 0.000624 0.000066 0.000005 -0.000109 22 H -0.001647 0.000449 0.000016 0.000017 0.000002 -0.000033 19 20 21 22 1 H 0.002161 -0.001841 0.000018 -0.000003 2 C -0.016399 -0.004468 0.000159 -0.000074 3 H 0.002196 -0.006684 0.000042 -0.000001 4 H -0.001646 0.002202 0.000010 -0.000015 5 C 0.014703 0.023195 -0.001915 0.000040 6 C -0.019456 -0.004000 0.001626 -0.000586 7 H 0.008108 -0.009546 -0.001643 0.000588 8 H -0.009178 0.005660 0.003778 -0.000998 9 C 0.010868 -0.005274 -0.003840 0.001309 10 H 0.000127 -0.000436 -0.000655 0.000418 11 C -0.007421 0.004539 0.000139 0.000434 12 H 0.004575 -0.005740 -0.000933 0.000423 13 H -0.004003 0.003392 0.002565 -0.001647 14 H 0.000715 0.000609 -0.000845 0.000449 15 C 0.008326 -0.000322 0.000624 0.000016 16 H 0.005547 -0.000533 0.000066 0.000017 17 H 0.000744 -0.000076 0.000005 0.000002 18 H 0.000626 -0.000475 -0.000109 -0.000033 19 O 0.455571 -0.169477 -0.000895 0.000146 20 O -0.169477 0.880937 0.000952 -0.000113 21 O -0.000895 0.000952 0.001268 -0.000630 22 H 0.000146 -0.000113 -0.000630 0.000721 Mulliken charges and spin densities: 1 2 1 H 0.273359 -0.000269 2 C -1.565657 -0.001382 3 H 0.266522 -0.004432 4 H 0.256950 0.000128 5 C 2.126562 0.000316 6 C -0.426743 0.006587 7 H 0.371061 -0.004146 8 H 0.263289 -0.002241 9 C 0.422516 0.000434 10 H 0.103530 0.000040 11 C -1.069939 0.006810 12 H 0.332500 -0.001662 13 H 0.224208 -0.000335 14 H 0.245337 -0.005955 15 C -1.326020 0.005006 16 H 0.178072 0.002103 17 H 0.329274 -0.000058 18 H 0.320687 0.000364 19 O -0.327525 0.285939 20 O -0.431866 0.712505 21 O -0.677550 -0.000214 22 H 0.111431 0.000463 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.768826 -0.005955 5 C 2.126562 0.000316 6 C 0.207607 0.000200 9 C 0.526046 0.000474 11 C -0.267894 -0.001143 15 C -0.497986 0.007416 19 O -0.327525 0.285939 20 O -0.431866 0.712505 21 O -0.566118 0.000249 Electronic spatial extent (au): = 1375.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5238 Y= -2.0661 Z= 1.5608 Tot= 2.6418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0490 YY= -60.1381 ZZ= -56.8952 XY= -6.1898 XZ= -3.7698 YZ= -0.9642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3118 YY= -3.7773 ZZ= -0.5344 XY= -6.1898 XZ= -3.7698 YZ= -0.9642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0484 YYY= -2.5189 ZZZ= -0.7189 XYY= -2.3786 XXY= 1.3513 XXZ= 9.8713 XZZ= 4.3278 YZZ= 2.6551 YYZ= 0.6069 XYZ= 3.5349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -873.8322 YYYY= -446.7321 ZZZZ= -298.1365 XXXY= 13.1799 XXXZ= -14.7092 YYYX= 1.8434 YYYZ= 0.6182 ZZZX= -0.0800 ZZZY= -3.2431 XXYY= -262.0540 XXZZ= -230.5097 YYZZ= -123.0661 XXYZ= -8.5303 YYXZ= 0.1823 ZZXY= 2.2670 N-N= 5.052952868123D+02 E-N=-2.090579297748D+03 KE= 4.589989478707D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00023 -1.04774 -0.37386 -0.34949 2 C(13) 0.00222 2.50056 0.89226 0.83410 3 H(1) -0.00007 -0.31763 -0.11334 -0.10595 4 H(1) -0.00042 -1.89131 -0.67486 -0.63087 5 C(13) -0.00906 -10.18065 -3.63271 -3.39590 6 C(13) 0.00282 3.16857 1.13062 1.05692 7 H(1) -0.00018 -0.81922 -0.29232 -0.27326 8 H(1) -0.00036 -1.58949 -0.56717 -0.53020 9 C(13) -0.00036 -0.40655 -0.14507 -0.13561 10 H(1) 0.00016 0.69294 0.24726 0.23114 11 C(13) -0.00027 -0.30706 -0.10957 -0.10242 12 H(1) -0.00003 -0.12456 -0.04445 -0.04155 13 H(1) -0.00010 -0.42850 -0.15290 -0.14293 14 H(1) 0.00011 0.48727 0.17387 0.16253 15 C(13) -0.00106 -1.19152 -0.42516 -0.39745 16 H(1) -0.00005 -0.22616 -0.08070 -0.07544 17 H(1) -0.00046 -2.06781 -0.73784 -0.68975 18 H(1) -0.00012 -0.53606 -0.19128 -0.17881 19 O(17) 0.04000 -24.24803 -8.65230 -8.08827 20 O(17) 0.03893 -23.60048 -8.42124 -7.87227 21 O(17) 0.00134 -0.80976 -0.28894 -0.27011 22 H(1) 0.00004 0.18805 0.06710 0.06273 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001457 0.003712 -0.005169 2 Atom -0.005761 0.002828 0.002933 3 Atom -0.006437 0.005831 0.000606 4 Atom -0.003032 0.005324 -0.002292 5 Atom -0.005997 0.012379 -0.006382 6 Atom 0.003845 -0.003691 -0.000153 7 Atom 0.000345 0.001576 -0.001920 8 Atom -0.001558 0.003968 -0.002410 9 Atom 0.003598 -0.000292 -0.003306 10 Atom 0.001465 0.000166 -0.001631 11 Atom 0.006649 -0.004598 -0.002051 12 Atom 0.007968 -0.006224 -0.001744 13 Atom 0.003105 -0.001855 -0.001249 14 Atom 0.008624 -0.004265 -0.004360 15 Atom -0.003651 0.006325 -0.002675 16 Atom -0.003477 0.003712 -0.000235 17 Atom -0.002086 0.003760 -0.001674 18 Atom -0.003307 0.001818 0.001489 19 Atom 1.545134 -0.709201 -0.835933 20 Atom 2.889683 -1.396605 -1.493077 21 Atom 0.002503 -0.000779 -0.001724 22 Atom 0.001554 -0.000549 -0.001004 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007881 -0.001379 0.001560 2 Atom -0.007173 -0.011756 0.008349 3 Atom -0.004717 -0.003300 0.008568 4 Atom -0.001266 -0.000756 0.002247 5 Atom 0.003474 0.000354 0.000695 6 Atom 0.007269 0.015250 0.002508 7 Atom 0.009263 0.006713 0.005552 8 Atom 0.003100 0.001380 0.002196 9 Atom 0.004347 -0.000389 -0.000405 10 Atom 0.003124 -0.001445 -0.001202 11 Atom 0.000266 -0.001309 -0.001408 12 Atom -0.001031 -0.007902 -0.000043 13 Atom 0.000243 -0.001529 -0.000192 14 Atom -0.000632 -0.000246 -0.000476 15 Atom 0.001106 -0.001077 -0.005457 16 Atom -0.002418 0.001664 -0.005673 17 Atom 0.000721 -0.000330 -0.002185 18 Atom 0.002467 -0.002441 -0.006303 19 Atom -0.374846 -0.161062 0.061969 20 Atom -0.702141 -0.298792 0.067890 21 Atom 0.002259 0.000799 0.000354 22 Atom 0.001077 0.000051 0.000016 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0054 -2.906 -1.037 -0.969 0.2924 0.0895 0.9521 1 H(1) Bbb -0.0054 -2.866 -1.023 -0.956 0.7016 0.6564 -0.2772 Bcc 0.0108 5.771 2.059 1.925 -0.6498 0.7491 0.1292 Baa -0.0141 -1.885 -0.673 -0.629 0.8393 0.0916 0.5359 2 C(13) Bbb -0.0046 -0.623 -0.222 -0.208 0.2441 0.8174 -0.5219 Bcc 0.0187 2.509 0.895 0.837 -0.4858 0.5688 0.6636 Baa -0.0081 -4.312 -1.539 -1.438 0.9600 0.2570 0.1112 3 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 0.0605 -0.5783 0.8136 Bcc 0.0138 7.369 2.629 2.458 -0.2734 0.7743 0.5707 Baa -0.0035 -1.871 -0.667 -0.624 0.8287 -0.0236 0.5593 4 H(1) Bbb -0.0027 -1.415 -0.505 -0.472 -0.5384 -0.3066 0.7849 Bcc 0.0062 3.285 1.172 1.096 -0.1530 0.9515 0.2668 Baa -0.0068 -0.909 -0.324 -0.303 0.8395 -0.1332 -0.5267 5 C(13) Bbb -0.0063 -0.842 -0.300 -0.281 0.5126 -0.1271 0.8492 Bcc 0.0130 1.750 0.625 0.584 0.1801 0.9829 0.0385 Baa -0.0145 -1.940 -0.692 -0.647 0.6782 -0.3018 -0.6701 6 C(13) Bbb -0.0050 -0.669 -0.239 -0.223 -0.0150 0.9059 -0.4232 Bcc 0.0194 2.609 0.931 0.870 0.7348 0.2970 0.6099 Baa -0.0087 -4.667 -1.665 -1.557 0.7828 -0.5127 -0.3526 7 H(1) Bbb -0.0060 -3.197 -1.141 -1.066 -0.0136 -0.5806 0.8141 Bcc 0.0147 7.865 2.806 2.623 0.6222 0.6324 0.4615 Baa -0.0034 -1.830 -0.653 -0.610 -0.6254 0.0306 0.7797 8 H(1) Bbb -0.0027 -1.441 -0.514 -0.481 0.6687 -0.4939 0.5558 Bcc 0.0061 3.271 1.167 1.091 0.4021 0.8690 0.2884 Baa -0.0034 -0.455 -0.163 -0.152 -0.1804 0.3716 0.9107 9 C(13) Bbb -0.0031 -0.410 -0.146 -0.137 -0.5159 0.7526 -0.4092 Bcc 0.0064 0.865 0.309 0.289 0.8374 0.5436 -0.0559 Baa -0.0024 -1.268 -0.453 -0.423 -0.6030 0.7907 0.1060 10 H(1) Bbb -0.0022 -1.173 -0.419 -0.391 0.2933 0.0961 0.9512 Bcc 0.0046 2.441 0.871 0.814 0.7419 0.6046 -0.2899 Baa -0.0052 -0.702 -0.250 -0.234 0.0252 0.9102 0.4135 11 C(13) Bbb -0.0016 -0.219 -0.078 -0.073 0.1551 -0.4121 0.8978 Bcc 0.0069 0.921 0.329 0.307 0.9876 0.0415 -0.1516 Baa -0.0068 -3.605 -1.287 -1.203 0.3580 0.7390 0.5707 12 H(1) Bbb -0.0057 -3.026 -1.080 -1.009 -0.3325 0.6720 -0.6617 Bcc 0.0124 6.631 2.366 2.212 0.8725 -0.0471 -0.4863 Baa -0.0019 -1.031 -0.368 -0.344 0.1020 0.8741 0.4750 13 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 0.2891 -0.4829 0.8265 Bcc 0.0036 1.923 0.686 0.641 0.9518 0.0530 -0.3020 Baa -0.0048 -2.570 -0.917 -0.857 0.0454 0.6807 0.7311 14 H(1) Bbb -0.0038 -2.050 -0.731 -0.684 0.0236 0.7310 -0.6820 Bcc 0.0087 4.620 1.649 1.541 0.9987 -0.0482 -0.0171 Baa -0.0054 -0.725 -0.259 -0.242 0.2986 0.3792 0.8758 15 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.9475 -0.2276 -0.2245 Bcc 0.0091 1.217 0.434 0.406 0.1142 0.8969 -0.4273 Baa -0.0043 -2.288 -0.816 -0.763 0.4238 0.6056 0.6735 16 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 0.8738 -0.0774 -0.4801 Bcc 0.0085 4.517 1.612 1.507 -0.2386 0.7920 -0.5620 Baa -0.0025 -1.313 -0.469 -0.438 0.2414 0.2965 0.9240 17 H(1) Bbb -0.0022 -1.153 -0.411 -0.385 0.9634 -0.1880 -0.1914 Bcc 0.0046 2.466 0.880 0.823 0.1169 0.9363 -0.3310 Baa -0.0047 -2.483 -0.886 -0.828 0.0681 0.6827 0.7275 18 H(1) Bbb -0.0043 -2.288 -0.816 -0.763 0.9597 -0.2440 0.1392 Bcc 0.0089 4.771 1.702 1.591 0.2726 0.6888 -0.6718 Baa -0.8612 62.319 22.237 20.787 0.0052 -0.3664 0.9304 19 O(17) Bbb -0.7562 54.720 19.525 18.253 0.1745 0.9165 0.3600 Bcc 1.6175 -117.038 -41.762 -39.040 0.9846 -0.1605 -0.0687 Baa -1.5313 110.803 39.537 36.960 -0.0543 -0.6604 0.7489 20 O(17) Bbb -1.4912 107.901 38.502 35.992 0.1626 0.7342 0.6592 Bcc 3.0225 -218.704 -78.039 -72.952 0.9852 -0.1576 -0.0676 Baa -0.0020 0.141 0.050 0.047 -0.4668 0.7624 0.4481 21 O(17) Bbb -0.0018 0.133 0.047 0.044 0.0813 -0.4675 0.8802 Bcc 0.0038 -0.274 -0.098 -0.092 0.8806 0.4473 0.1563 Baa -0.0010 -0.539 -0.192 -0.180 -0.2533 0.5656 0.7848 22 H(1) Bbb -0.0010 -0.533 -0.190 -0.178 -0.2947 0.7276 -0.6195 Bcc 0.0020 1.072 0.382 0.357 0.9214 0.3882 0.0177 --------------------------------------------------------------------------------- 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 -0.003651399 -0.000428840 -0.001157014 2 6 -0.000949425 -0.000076783 0.000807685 3 1 -0.000502118 -0.001556398 0.003314546 4 1 -0.000267057 0.003668783 0.001095841 5 6 0.000792602 0.005596310 0.000809967 6 6 0.000458401 -0.000103155 0.001087905 7 1 0.000228128 -0.001660928 0.002892252 8 1 0.000520511 0.003249683 0.001667357 9 6 -0.003094312 -0.001069047 -0.003391681 10 1 0.000529637 0.002099099 -0.002609867 11 6 0.000150858 -0.000724776 -0.000227672 12 1 -0.002040295 -0.001852446 -0.002360802 13 1 0.003560425 -0.000912570 -0.002025575 14 1 0.000456517 -0.002774723 0.002567361 15 6 -0.000336689 0.000061707 -0.001094892 16 1 -0.003385546 0.000109148 -0.001937627 17 1 0.000700750 0.003825352 -0.000166757 18 1 0.001757222 -0.000822947 -0.002994818 19 8 -0.000432570 0.004734981 -0.017143819 20 8 -0.001600204 -0.014538310 0.015602672 21 8 -0.004355921 0.005432879 0.009907303 22 1 0.011460481 -0.002257020 -0.004642365 ------------------------------------------------------------------- Cartesian Forces: Max 0.017143819 RMS 0.004448609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021325779 RMS 0.003422757 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00279 0.00305 0.00315 0.00375 0.00385 Eigenvalues --- 0.00393 0.01169 0.02937 0.03822 0.03985 Eigenvalues --- 0.04683 0.04849 0.05501 0.05502 0.05577 Eigenvalues --- 0.05628 0.05692 0.05709 0.06008 0.06923 Eigenvalues --- 0.07764 0.09311 0.12896 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16866 Eigenvalues --- 0.16986 0.19526 0.22045 0.25000 0.28804 Eigenvalues --- 0.28977 0.29462 0.29533 0.29588 0.31956 Eigenvalues --- 0.33580 0.33832 0.34000 0.34097 0.34145 Eigenvalues --- 0.34181 0.34186 0.34208 0.34240 0.34316 Eigenvalues --- 0.34340 0.34419 0.39649 0.53347 0.62038 RFO step: Lambda=-3.38781632D-03 EMin= 2.79109985D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04803284 RMS(Int)= 0.00043869 Iteration 2 RMS(Cart)= 0.00068876 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06981 -0.00381 0.00000 -0.01103 -0.01103 2.05878 R2 2.06628 -0.00362 0.00000 -0.01042 -0.01042 2.05586 R3 2.07017 -0.00378 0.00000 -0.01096 -0.01096 2.05921 R4 2.89050 -0.00691 0.00000 -0.02318 -0.02318 2.86732 R5 2.90414 -0.00825 0.00000 -0.02830 -0.02830 2.87584 R6 2.88792 -0.00701 0.00000 -0.02343 -0.02343 2.86450 R7 2.84225 -0.01006 0.00000 -0.03115 -0.03115 2.81111 R8 2.07167 -0.00330 0.00000 -0.00957 -0.00957 2.06210 R9 2.07330 -0.00366 0.00000 -0.01067 -0.01067 2.06263 R10 2.90051 -0.00735 0.00000 -0.02508 -0.02508 2.87543 R11 2.08044 -0.00334 0.00000 -0.00985 -0.00985 2.07060 R12 2.88904 -0.00684 0.00000 -0.02288 -0.02288 2.86616 R13 2.72033 -0.00938 0.00000 -0.02346 -0.02346 2.69687 R14 2.06800 -0.00352 0.00000 -0.01016 -0.01016 2.05783 R15 2.07615 -0.00416 0.00000 -0.01217 -0.01217 2.06398 R16 2.07086 -0.00372 0.00000 -0.01080 -0.01080 2.06006 R17 2.06927 -0.00386 0.00000 -0.01115 -0.01115 2.05812 R18 2.07025 -0.00383 0.00000 -0.01109 -0.01109 2.05915 R19 2.06760 -0.00344 0.00000 -0.00992 -0.00992 2.05768 R20 2.49363 -0.02133 0.00000 -0.03419 -0.03419 2.45944 R21 1.83331 -0.01254 0.00000 -0.02335 -0.02335 1.80996 A1 1.89667 0.00071 0.00000 0.00466 0.00466 1.90133 A2 1.89160 0.00064 0.00000 0.00424 0.00424 1.89584 A3 1.92872 -0.00050 0.00000 -0.00275 -0.00275 1.92597 A4 1.89551 0.00067 0.00000 0.00343 0.00342 1.89893 A5 1.93571 -0.00078 0.00000 -0.00496 -0.00497 1.93074 A6 1.91473 -0.00067 0.00000 -0.00424 -0.00425 1.91048 A7 1.93119 0.00004 0.00000 -0.00074 -0.00073 1.93046 A8 1.94874 0.00057 0.00000 0.00444 0.00442 1.95316 A9 1.87573 0.00008 0.00000 0.00425 0.00424 1.87997 A10 2.00106 -0.00078 0.00000 -0.00739 -0.00739 1.99368 A11 1.91283 -0.00007 0.00000 -0.00226 -0.00226 1.91057 A12 1.78481 0.00022 0.00000 0.00254 0.00251 1.78732 A13 1.89077 0.00069 0.00000 -0.00178 -0.00184 1.88893 A14 1.86608 0.00106 0.00000 0.00540 0.00544 1.87152 A15 2.07392 -0.00361 0.00000 -0.01837 -0.01840 2.05552 A16 1.85875 -0.00027 0.00000 0.00714 0.00711 1.86585 A17 1.90050 0.00133 0.00000 0.00397 0.00386 1.90436 A18 1.86262 0.00107 0.00000 0.00641 0.00642 1.86904 A19 1.90996 0.00042 0.00000 -0.00073 -0.00079 1.90916 A20 2.00587 -0.00214 0.00000 -0.01318 -0.01320 1.99267 A21 1.81448 0.00102 0.00000 0.00557 0.00557 1.82005 A22 1.90512 0.00048 0.00000 -0.00056 -0.00062 1.90450 A23 1.89014 -0.00011 0.00000 0.00742 0.00741 1.89755 A24 1.93394 0.00044 0.00000 0.00284 0.00286 1.93680 A25 1.94843 -0.00100 0.00000 -0.00683 -0.00685 1.94159 A26 1.92495 -0.00039 0.00000 -0.00143 -0.00143 1.92352 A27 1.93003 -0.00073 0.00000 -0.00474 -0.00476 1.92527 A28 1.87887 0.00078 0.00000 0.00525 0.00525 1.88411 A29 1.88833 0.00071 0.00000 0.00258 0.00255 1.89088 A30 1.89141 0.00074 0.00000 0.00586 0.00586 1.89727 A31 1.92913 -0.00045 0.00000 -0.00209 -0.00209 1.92703 A32 1.91560 -0.00066 0.00000 -0.00423 -0.00424 1.91136 A33 1.95101 -0.00110 0.00000 -0.00716 -0.00717 1.94383 A34 1.89062 0.00067 0.00000 0.00499 0.00499 1.89562 A35 1.88650 0.00086 0.00000 0.00563 0.00563 1.89213 A36 1.88945 0.00077 0.00000 0.00347 0.00344 1.89289 A37 1.98108 -0.00393 0.00000 -0.01550 -0.01550 1.96559 A38 1.89651 -0.00163 0.00000 -0.00999 -0.00999 1.88652 D1 3.03380 0.00018 0.00000 0.00158 0.00158 3.03539 D2 -0.99804 -0.00039 0.00000 -0.00538 -0.00538 -1.00342 D3 0.94588 0.00019 0.00000 0.00215 0.00216 0.94804 D4 0.92924 0.00013 0.00000 0.00082 0.00083 0.93007 D5 -3.10260 -0.00043 0.00000 -0.00614 -0.00614 -3.10874 D6 -1.15868 0.00015 0.00000 0.00139 0.00140 -1.15728 D7 -1.16469 0.00023 0.00000 0.00244 0.00244 -1.16225 D8 1.08665 -0.00034 0.00000 -0.00452 -0.00453 1.08213 D9 3.03058 0.00024 0.00000 0.00301 0.00301 3.03359 D10 -1.07542 -0.00040 0.00000 -0.02749 -0.02746 -1.10288 D11 0.92167 0.00015 0.00000 -0.01736 -0.01736 0.90431 D12 3.02842 -0.00002 0.00000 -0.01691 -0.01693 3.01148 D13 2.98488 -0.00057 0.00000 -0.02686 -0.02683 2.95805 D14 -1.30121 -0.00002 0.00000 -0.01673 -0.01673 -1.31795 D15 0.80553 -0.00019 0.00000 -0.01629 -0.01631 0.78922 D16 0.99005 -0.00032 0.00000 -0.02412 -0.02410 0.96595 D17 2.98713 0.00023 0.00000 -0.01399 -0.01400 2.97314 D18 -1.18930 0.00006 0.00000 -0.01354 -0.01357 -1.20288 D19 0.85169 0.00021 0.00000 0.00422 0.00422 0.85591 D20 -1.23260 0.00008 0.00000 0.00202 0.00204 -1.23057 D21 2.95385 0.00026 0.00000 0.00514 0.00514 2.95899 D22 3.06559 0.00010 0.00000 0.00085 0.00085 3.06644 D23 0.98130 -0.00003 0.00000 -0.00134 -0.00134 0.97996 D24 -1.11543 0.00015 0.00000 0.00178 0.00177 -1.11366 D25 -1.14910 -0.00023 0.00000 -0.00392 -0.00393 -1.15303 D26 3.04979 -0.00037 0.00000 -0.00612 -0.00612 3.04368 D27 0.95307 -0.00018 0.00000 -0.00300 -0.00301 0.95005 D28 1.02283 0.00003 0.00000 0.03890 0.03890 1.06173 D29 -1.07676 -0.00002 0.00000 0.03856 0.03856 -1.03820 D30 3.07647 0.00080 0.00000 0.04684 0.04684 3.12331 D31 -0.91381 0.00001 0.00000 -0.02851 -0.02851 -0.94232 D32 1.23656 -0.00059 0.00000 -0.03940 -0.03938 1.19718 D33 -2.92993 -0.00057 0.00000 -0.03955 -0.03955 -2.96948 D34 -3.08843 0.00072 0.00000 -0.01501 -0.01500 -3.10343 D35 -0.93806 0.00012 0.00000 -0.02589 -0.02587 -0.96393 D36 1.17863 0.00014 0.00000 -0.02605 -0.02604 1.15259 D37 1.19469 -0.00016 0.00000 -0.02854 -0.02856 1.16613 D38 -2.93812 -0.00076 0.00000 -0.03942 -0.03943 -2.97755 D39 -0.82143 -0.00073 0.00000 -0.03958 -0.03960 -0.86103 D40 -1.12568 0.00033 0.00000 -0.00146 -0.00147 -1.12715 D41 3.06950 0.00026 0.00000 -0.00265 -0.00266 3.06684 D42 0.97770 0.00007 0.00000 -0.00599 -0.00599 0.97171 D43 1.02727 -0.00029 0.00000 -0.01238 -0.01237 1.01490 D44 -1.06073 -0.00036 0.00000 -0.01357 -0.01357 -1.07430 D45 3.13065 -0.00056 0.00000 -0.01691 -0.01689 3.11375 D46 3.10732 0.00014 0.00000 -0.00186 -0.00186 3.10546 D47 1.01932 0.00007 0.00000 -0.00306 -0.00306 1.01626 D48 -1.07249 -0.00013 0.00000 -0.00639 -0.00638 -1.07887 D49 -3.03322 0.00094 0.00000 0.00940 0.00941 -3.02381 D50 1.21990 0.00001 0.00000 0.00423 0.00422 1.22412 D51 -0.86915 -0.00076 0.00000 -0.00143 -0.00143 -0.87058 Item Value Threshold Converged? Maximum Force 0.021326 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.156186 0.001800 NO RMS Displacement 0.047976 0.001200 NO Predicted change in Energy=-1.741982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.081525 -0.639070 -0.378793 2 6 0 2.120569 -0.828599 -0.855827 3 1 0 2.081429 -0.286993 -1.798527 4 1 0 2.037986 -1.895752 -1.060231 5 6 0 0.985540 -0.398975 0.054880 6 6 0 -0.351518 -0.520866 -0.661624 7 1 0 -0.348003 0.165529 -1.509917 8 1 0 -0.408034 -1.531107 -1.070998 9 6 0 -1.616206 -0.297762 0.154515 10 1 0 -1.605739 -0.957583 1.029223 11 6 0 -1.813997 1.133903 0.614521 12 1 0 -1.030022 1.437907 1.306470 13 1 0 -2.773294 1.236585 1.126509 14 1 0 -1.799276 1.811217 -0.239547 15 6 0 1.039047 -1.103231 1.396108 16 1 0 2.041279 -1.041414 1.817856 17 1 0 0.780646 -2.153796 1.266126 18 1 0 0.339997 -0.661419 2.104479 19 8 0 1.219219 1.021384 0.430179 20 8 0 1.234568 1.815533 -0.600813 21 8 0 -2.672384 -0.705607 -0.714292 22 1 0 -3.504664 -0.488349 -0.293022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089458 0.000000 3 H 1.771947 1.087912 0.000000 4 H 1.769910 1.089686 1.770614 0.000000 5 C 2.153803 1.517318 2.156068 2.142768 0.000000 6 C 3.446701 2.498726 2.695640 2.785485 1.521828 7 H 3.699795 2.740433 2.488013 3.184971 2.132040 8 H 3.667683 2.633183 2.876551 2.473074 2.119286 9 C 4.740210 3.907182 4.181746 4.169209 2.605620 10 H 4.904529 4.177969 4.694792 4.303802 2.824202 11 C 5.300589 4.636179 4.797509 5.178936 3.240421 12 H 4.904974 4.442838 4.722014 5.111481 3.000518 13 H 6.329528 5.669615 5.869026 6.143434 4.237013 14 H 5.463105 4.765880 4.678971 5.398122 3.567469 15 C 2.745439 2.513230 3.458106 2.767593 1.515827 16 H 2.463587 2.683311 3.694454 3.002214 2.152997 17 H 3.208457 2.837997 3.816947 2.656958 2.142077 18 H 3.699069 3.458583 4.290248 3.797648 2.164823 19 O 2.622923 2.426660 2.724405 3.376593 1.487573 20 O 3.079873 2.800261 2.563651 3.824942 2.322927 21 O 5.764065 4.796619 4.893827 4.870698 3.750474 22 H 6.588472 5.663548 5.788914 5.769780 4.504549 6 7 8 9 10 6 C 0.000000 7 H 1.091216 0.000000 8 H 1.091498 1.753518 0.000000 9 C 1.521609 2.143202 2.117239 0.000000 10 H 2.150060 3.048035 2.484825 1.095713 0.000000 11 C 2.550619 2.756833 3.452533 1.516705 2.142350 12 H 2.858419 3.164828 3.854124 2.164061 2.479252 13 H 3.485836 3.738976 4.252483 2.153566 2.487372 14 H 2.777186 2.535414 3.714565 2.153275 3.051800 15 C 2.550898 3.461017 2.892012 3.039852 2.674081 16 H 3.484863 4.270767 3.818954 4.086186 3.732253 17 H 2.768480 3.789398 2.694969 3.228845 2.679904 18 H 2.854694 3.771080 3.376324 2.785917 2.242717 19 O 2.457191 2.636787 3.378860 3.139391 3.500793 20 O 2.824558 2.460389 3.757554 3.628147 4.291216 21 O 2.328802 2.606654 2.436384 1.427121 2.059385 22 H 3.174784 3.445708 3.358826 1.950099 2.361023 11 12 13 14 15 11 C 0.000000 12 H 1.088958 0.000000 13 H 1.092211 1.764062 0.000000 14 H 1.090138 1.766714 1.773421 0.000000 15 C 3.708842 3.278180 4.481223 4.384683 0.000000 16 H 4.587284 3.980131 5.370973 5.207712 1.089111 17 H 4.238600 4.022497 4.913723 4.964310 1.089658 18 H 3.175350 2.630768 3.775106 4.023042 1.088879 19 O 3.040896 2.449585 4.058491 3.191188 2.340826 20 O 3.351926 2.984745 4.402474 3.055281 3.541906 21 O 2.426184 3.372756 2.677842 2.705938 4.287961 22 H 2.512706 3.520326 2.350610 2.863427 4.886364 16 17 18 19 20 16 H 0.000000 17 H 1.769461 0.000000 18 H 1.766609 1.767540 0.000000 19 O 2.618504 3.312540 2.531429 0.000000 20 O 3.829215 4.409884 3.775466 1.301481 0.000000 21 O 5.361264 4.235885 4.125755 4.408728 4.651160 22 H 5.959796 4.854745 4.534246 5.011725 5.278535 21 22 21 O 0.000000 22 H 0.957789 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.091755 -0.636948 -0.365292 2 6 0 2.132243 -0.823370 -0.846438 3 1 0 2.096155 -0.276100 -1.785983 4 1 0 2.050052 -1.889255 -1.057507 5 6 0 0.994488 -0.398946 0.063305 6 6 0 -0.340366 -0.516200 -0.658068 7 1 0 -0.334059 0.175279 -1.502206 8 1 0 -0.395840 -1.523949 -1.073679 9 6 0 -1.607533 -0.297693 0.155466 10 1 0 -1.599934 -0.962759 1.026221 11 6 0 -1.806426 1.131232 0.623451 12 1 0 -1.024535 1.430879 1.319646 13 1 0 -2.767285 1.231072 1.133065 14 1 0 -1.788897 1.813661 -0.226481 15 6 0 1.043666 -1.111261 1.400436 16 1 0 2.044597 -1.052227 1.825659 17 1 0 0.785432 -2.160963 1.263342 18 1 0 0.342520 -0.673541 2.109275 19 8 0 1.227323 1.019074 0.447857 20 8 0 1.246056 1.819400 -0.578292 21 8 0 -2.661099 -0.700049 -0.719052 22 1 0 -3.494635 -0.485122 -0.299070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2747352 1.1347882 0.9982665 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6267659472 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6111850125 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000765 0.000401 -0.001321 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049484978 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000241116 -0.000118569 -0.000206924 2 6 0.000739523 -0.000337185 0.000109550 3 1 0.000033684 -0.000060727 -0.000112671 4 1 0.000145873 0.000128703 -0.000057366 5 6 0.000363338 0.002682683 0.002166041 6 6 -0.000360154 -0.001040404 -0.000099426 7 1 -0.000407534 -0.000360862 -0.000000523 8 1 0.000236856 0.000141441 -0.000145189 9 6 -0.001625913 -0.000984098 -0.003189921 10 1 -0.000132344 -0.000368578 -0.000040843 11 6 -0.000557192 0.000685257 0.001026798 12 1 -0.000673748 0.000259813 0.000023333 13 1 0.000008961 0.000228233 0.000000554 14 1 0.000170011 0.000111124 0.000141898 15 6 0.000201165 -0.001253774 0.000535804 16 1 -0.000035632 -0.000140056 0.000211548 17 1 0.000081362 -0.000016883 0.000346400 18 1 0.000312528 -0.000164623 0.000069749 19 8 0.000801477 0.000815600 -0.006706527 20 8 0.000659545 -0.000698989 0.004221401 21 8 0.000075221 0.000866304 0.002534093 22 1 -0.000278142 -0.000374411 -0.000827779 ------------------------------------------------------------------- Cartesian Forces: Max 0.006706527 RMS 0.001268655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005192842 RMS 0.000969542 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.56D-03 DEPred=-1.74D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0624D-01 Trust test= 8.94D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00304 0.00325 0.00375 0.00384 Eigenvalues --- 0.00393 0.01169 0.03053 0.03829 0.04078 Eigenvalues --- 0.04738 0.04921 0.05558 0.05569 0.05619 Eigenvalues --- 0.05655 0.05731 0.05750 0.06052 0.06947 Eigenvalues --- 0.07637 0.09123 0.12772 0.15907 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16212 0.16743 Eigenvalues --- 0.16963 0.19663 0.22364 0.24755 0.28828 Eigenvalues --- 0.29097 0.29484 0.29564 0.30805 0.33054 Eigenvalues --- 0.33631 0.33883 0.34027 0.34102 0.34156 Eigenvalues --- 0.34183 0.34194 0.34230 0.34277 0.34332 Eigenvalues --- 0.34397 0.37196 0.39083 0.52383 0.58041 RFO step: Lambda=-5.96719258D-04 EMin= 2.74359998D-03 Quartic linear search produced a step of -0.08856. Iteration 1 RMS(Cart)= 0.06492132 RMS(Int)= 0.00118939 Iteration 2 RMS(Cart)= 0.00173306 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00001398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05878 0.00010 0.00098 -0.00250 -0.00152 2.05725 R2 2.05586 0.00007 0.00092 -0.00244 -0.00152 2.05434 R3 2.05921 -0.00013 0.00097 -0.00309 -0.00212 2.05709 R4 2.86732 0.00114 0.00205 -0.00232 -0.00027 2.86705 R5 2.87584 0.00345 0.00251 0.00375 0.00625 2.88209 R6 2.86450 0.00178 0.00207 -0.00043 0.00165 2.86614 R7 2.81111 -0.00029 0.00276 -0.00864 -0.00588 2.80523 R8 2.06210 -0.00023 0.00085 -0.00301 -0.00216 2.05994 R9 2.06263 -0.00009 0.00094 -0.00292 -0.00197 2.06066 R10 2.87543 0.00239 0.00222 0.00117 0.00339 2.87882 R11 2.07060 0.00019 0.00087 -0.00196 -0.00109 2.06950 R12 2.86616 0.00171 0.00203 -0.00049 0.00153 2.86769 R13 2.69687 -0.00103 0.00208 -0.00824 -0.00616 2.69071 R14 2.05783 -0.00040 0.00090 -0.00360 -0.00270 2.05513 R15 2.06398 0.00001 0.00108 -0.00302 -0.00194 2.06204 R16 2.06006 -0.00004 0.00096 -0.00282 -0.00186 2.05820 R17 2.05812 0.00004 0.00099 -0.00269 -0.00170 2.05642 R18 2.05915 -0.00004 0.00098 -0.00290 -0.00192 2.05724 R19 2.05768 -0.00022 0.00088 -0.00308 -0.00220 2.05548 R20 2.45944 -0.00376 0.00303 -0.01405 -0.01103 2.44842 R21 1.80996 -0.00021 0.00207 -0.00620 -0.00413 1.80583 A1 1.90133 -0.00020 -0.00041 0.00042 0.00001 1.90134 A2 1.89584 -0.00026 -0.00038 -0.00019 -0.00056 1.89528 A3 1.92597 0.00043 0.00024 0.00204 0.00228 1.92825 A4 1.89893 -0.00014 -0.00030 -0.00047 -0.00077 1.89816 A5 1.93074 0.00002 0.00044 -0.00125 -0.00081 1.92992 A6 1.91048 0.00012 0.00038 -0.00056 -0.00019 1.91029 A7 1.93046 -0.00005 0.00006 -0.00380 -0.00374 1.92672 A8 1.95316 -0.00027 -0.00039 -0.00582 -0.00623 1.94694 A9 1.87997 -0.00076 -0.00038 -0.00579 -0.00613 1.87384 A10 1.99368 -0.00009 0.00065 -0.00139 -0.00081 1.99287 A11 1.91057 0.00088 0.00020 0.01153 0.01172 1.92229 A12 1.78732 0.00032 -0.00022 0.00635 0.00609 1.79341 A13 1.88893 -0.00084 0.00016 0.00047 0.00059 1.88952 A14 1.87152 -0.00118 -0.00048 -0.00544 -0.00590 1.86562 A15 2.05552 0.00363 0.00163 0.01212 0.01373 2.06925 A16 1.86585 0.00038 -0.00063 -0.00335 -0.00399 1.86187 A17 1.90436 -0.00114 -0.00034 -0.00056 -0.00096 1.90340 A18 1.86904 -0.00107 -0.00057 -0.00473 -0.00527 1.86377 A19 1.90916 -0.00060 0.00007 -0.00309 -0.00300 1.90616 A20 1.99267 0.00150 0.00117 0.00639 0.00756 2.00023 A21 1.82005 0.00012 -0.00049 0.00494 0.00444 1.82449 A22 1.90450 -0.00027 0.00005 -0.00270 -0.00264 1.90186 A23 1.89755 0.00000 -0.00066 -0.00412 -0.00478 1.89277 A24 1.93680 -0.00080 -0.00025 -0.00165 -0.00195 1.93485 A25 1.94159 0.00067 0.00061 0.00214 0.00275 1.94433 A26 1.92352 0.00015 0.00013 0.00021 0.00034 1.92386 A27 1.92527 0.00007 0.00042 -0.00067 -0.00025 1.92502 A28 1.88411 -0.00046 -0.00046 -0.00156 -0.00202 1.88209 A29 1.89088 -0.00032 -0.00023 -0.00066 -0.00088 1.89000 A30 1.89727 -0.00014 -0.00052 0.00048 -0.00004 1.89723 A31 1.92703 0.00020 0.00019 0.00034 0.00053 1.92756 A32 1.91136 0.00042 0.00038 0.00159 0.00196 1.91332 A33 1.94383 0.00022 0.00064 -0.00057 0.00007 1.94390 A34 1.89562 -0.00032 -0.00044 -0.00055 -0.00099 1.89462 A35 1.89213 -0.00029 -0.00050 -0.00075 -0.00125 1.89088 A36 1.89289 -0.00027 -0.00030 -0.00009 -0.00039 1.89250 A37 1.96559 0.00519 0.00137 0.01493 0.01630 1.98189 A38 1.88652 0.00168 0.00088 0.00696 0.00784 1.89436 D1 3.03539 0.00031 -0.00014 0.00327 0.00313 3.03851 D2 -1.00342 -0.00007 0.00048 -0.00637 -0.00589 -1.00931 D3 0.94804 -0.00025 -0.00019 -0.00500 -0.00518 0.94286 D4 0.93007 0.00026 -0.00007 0.00222 0.00215 0.93221 D5 -3.10874 -0.00013 0.00054 -0.00742 -0.00687 -3.11562 D6 -1.15728 -0.00031 -0.00012 -0.00604 -0.00616 -1.16344 D7 -1.16225 0.00034 -0.00022 0.00394 0.00372 -1.15853 D8 1.08213 -0.00004 0.00040 -0.00570 -0.00530 1.07683 D9 3.03359 -0.00022 -0.00027 -0.00432 -0.00459 3.02900 D10 -1.10288 0.00010 0.00243 -0.06785 -0.06541 -1.16829 D11 0.90431 -0.00047 0.00154 -0.07427 -0.07273 0.83158 D12 3.01148 -0.00037 0.00150 -0.07666 -0.07517 2.93631 D13 2.95805 0.00059 0.00238 -0.05551 -0.05312 2.90493 D14 -1.31795 0.00002 0.00148 -0.06194 -0.06044 -1.37839 D15 0.78922 0.00012 0.00144 -0.06432 -0.06289 0.72634 D16 0.96595 -0.00032 0.00213 -0.07011 -0.06798 0.89797 D17 2.97314 -0.00090 0.00124 -0.07654 -0.07530 2.89784 D18 -1.20288 -0.00079 0.00120 -0.07892 -0.07774 -1.28062 D19 0.85591 -0.00015 -0.00037 -0.00289 -0.00327 0.85264 D20 -1.23057 -0.00014 -0.00018 -0.00341 -0.00360 -1.23417 D21 2.95899 -0.00023 -0.00046 -0.00398 -0.00445 2.95455 D22 3.06644 -0.00053 -0.00008 -0.01430 -0.01437 3.05207 D23 0.97996 -0.00053 0.00012 -0.01483 -0.01471 0.96526 D24 -1.11366 -0.00061 -0.00016 -0.01540 -0.01555 -1.12921 D25 -1.15303 0.00068 0.00035 0.00287 0.00322 -1.14981 D26 3.04368 0.00068 0.00054 0.00234 0.00289 3.04656 D27 0.95005 0.00059 0.00027 0.00177 0.00204 0.95210 D28 1.06173 -0.00012 -0.00344 -0.04536 -0.04881 1.01292 D29 -1.03820 -0.00011 -0.00341 -0.04398 -0.04735 -1.08555 D30 3.12331 -0.00059 -0.00415 -0.05133 -0.05552 3.06779 D31 -0.94232 -0.00002 0.00252 -0.02906 -0.02652 -0.96885 D32 1.19718 0.00024 0.00349 -0.03041 -0.02692 1.17026 D33 -2.96948 0.00019 0.00350 -0.02545 -0.02192 -2.99141 D34 -3.10343 -0.00068 0.00133 -0.03854 -0.03721 -3.14065 D35 -0.96393 -0.00042 0.00229 -0.03989 -0.03761 -1.00154 D36 1.15259 -0.00047 0.00231 -0.03493 -0.03261 1.11998 D37 1.16613 0.00002 0.00253 -0.03183 -0.02931 1.13683 D38 -2.97755 0.00027 0.00349 -0.03318 -0.02971 -3.00725 D39 -0.86103 0.00023 0.00351 -0.02822 -0.02470 -0.88573 D40 -1.12715 0.00001 0.00013 -0.02347 -0.02334 -1.15049 D41 3.06684 0.00006 0.00024 -0.02304 -0.02281 3.04403 D42 0.97171 0.00009 0.00053 -0.02335 -0.02282 0.94889 D43 1.01490 0.00009 0.00110 -0.02505 -0.02396 0.99094 D44 -1.07430 0.00013 0.00120 -0.02462 -0.02342 -1.09772 D45 3.11375 0.00017 0.00150 -0.02492 -0.02343 3.09032 D46 3.10546 -0.00058 0.00017 -0.03290 -0.03273 3.07273 D47 1.01626 -0.00053 0.00027 -0.03247 -0.03219 0.98406 D48 -1.07887 -0.00050 0.00057 -0.03277 -0.03220 -1.11108 D49 -3.02381 -0.00068 -0.00083 -0.00201 -0.00284 -3.02665 D50 1.22412 -0.00005 -0.00037 0.00091 0.00054 1.22467 D51 -0.87058 0.00077 0.00013 0.00788 0.00800 -0.86258 Item Value Threshold Converged? Maximum Force 0.005193 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.262618 0.001800 NO RMS Displacement 0.064884 0.001200 NO Predicted change in Energy=-3.244709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.081934 -0.680958 -0.387519 2 6 0 2.115271 -0.861757 -0.854463 3 1 0 2.086631 -0.353005 -1.814752 4 1 0 2.005382 -1.931756 -1.021811 5 6 0 0.993044 -0.372669 0.041762 6 6 0 -0.348720 -0.492469 -0.673333 7 1 0 -0.355411 0.209882 -1.506949 8 1 0 -0.388824 -1.492466 -1.106332 9 6 0 -1.625235 -0.313053 0.138504 10 1 0 -1.620750 -1.016946 0.977452 11 6 0 -1.841839 1.090471 0.673348 12 1 0 -1.085799 1.356049 1.408596 13 1 0 -2.817734 1.163895 1.155966 14 1 0 -1.798367 1.815075 -0.138634 15 6 0 1.034172 -1.042464 1.401929 16 1 0 2.039290 -0.999016 1.816718 17 1 0 0.744773 -2.087344 1.303861 18 1 0 0.354163 -0.561459 2.101463 19 8 0 1.273526 1.048193 0.367507 20 8 0 1.373540 1.808756 -0.676639 21 8 0 -2.671287 -0.682526 -0.754046 22 1 0 -3.509093 -0.492899 -0.335352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088652 0.000000 3 H 1.770643 1.087108 0.000000 4 H 1.767989 1.088567 1.768562 0.000000 5 C 2.154712 1.517175 2.154754 2.141674 0.000000 6 C 3.447695 2.498086 2.693181 2.781148 1.525138 7 H 3.723178 2.770995 2.524906 3.224177 2.134527 8 H 3.636124 2.594556 2.815689 2.435640 2.116985 9 C 4.750735 3.908765 4.194610 4.141004 2.620744 10 H 4.908285 4.163874 4.688485 4.240609 2.850005 11 C 5.339188 4.669488 4.868997 5.177696 3.252113 12 H 4.974477 4.504104 4.834785 5.125617 3.029569 13 H 6.371178 5.699090 5.931184 6.130924 4.257289 14 H 5.487209 4.795248 4.754277 5.411770 3.551161 15 C 2.743381 2.508533 3.453992 2.758371 1.516697 16 H 2.459051 2.675784 3.688787 2.988043 2.153464 17 H 3.209519 2.835259 3.812383 2.649924 2.143512 18 H 3.694596 3.453864 4.287381 3.789338 2.164758 19 O 2.613496 2.418606 2.717858 3.368370 1.484463 20 O 3.033294 2.777306 2.544997 3.809173 2.327980 21 O 5.764884 4.790964 4.885843 4.848042 3.762531 22 H 6.593915 5.660300 5.789673 5.740294 4.519503 6 7 8 9 10 6 C 0.000000 7 H 1.090072 0.000000 8 H 1.090455 1.749171 0.000000 9 C 1.523403 2.143228 2.114083 0.000000 10 H 2.149005 3.046052 2.466965 1.095134 0.000000 11 C 2.559033 2.781834 3.456889 1.517516 2.140693 12 H 2.880058 3.216764 3.863247 2.165647 2.470458 13 H 3.490832 3.750239 4.251336 2.153754 2.494134 14 H 2.777074 2.555593 3.723316 2.153070 3.049187 15 C 2.553742 3.458451 2.918698 3.033270 2.688762 16 H 3.487052 4.271158 3.831899 4.088482 3.755074 17 H 2.765619 3.793192 2.729094 3.181683 2.616867 18 H 2.863266 3.757538 3.421806 2.798737 2.317574 19 O 2.467523 2.621028 3.374991 3.210646 3.607446 20 O 2.874339 2.497015 3.766780 3.762868 4.436933 21 O 2.331727 2.593556 2.447396 1.423861 2.052693 22 H 3.178393 3.436895 3.365950 1.950847 2.358795 11 12 13 14 15 11 C 0.000000 12 H 1.087528 0.000000 13 H 1.091184 1.760780 0.000000 14 H 1.089154 1.764194 1.771760 0.000000 15 C 3.653995 3.201123 4.445863 4.308381 0.000000 16 H 4.553725 3.934346 5.357747 5.144912 1.088209 17 H 4.145675 3.901144 4.825338 4.876191 1.088643 18 H 3.096903 2.496075 3.732525 3.911436 1.087716 19 O 3.130627 2.597125 4.168149 3.206371 2.344817 20 O 3.560485 3.255993 4.619639 3.217216 3.544725 21 O 2.422593 3.368468 2.660613 2.716382 4.302117 22 H 2.510831 3.511740 2.333875 2.879587 4.895040 16 17 18 19 20 16 H 0.000000 17 H 1.767273 0.000000 18 H 1.764139 1.765523 0.000000 19 O 2.622531 3.314805 2.538269 0.000000 20 O 3.813612 4.415577 3.791424 1.295646 0.000000 21 O 5.375735 4.228234 4.161963 4.451384 4.751115 22 H 5.972613 4.829560 4.568097 5.073699 5.408714 21 22 21 O 0.000000 22 H 0.955605 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.064380 -0.751826 -0.322099 2 6 0 2.101240 -0.908243 -0.804859 3 1 0 2.098581 -0.393036 -1.762126 4 1 0 1.970331 -1.974483 -0.980851 5 6 0 0.976465 -0.399950 0.077377 6 6 0 -0.356485 -0.485525 -0.658805 7 1 0 -0.334871 0.221956 -1.487817 8 1 0 -0.412012 -1.481683 -1.098893 9 6 0 -1.641035 -0.282877 0.134684 10 1 0 -1.664970 -0.991884 0.968983 11 6 0 -1.834776 1.121763 0.675337 12 1 0 -1.084428 1.365943 1.423717 13 1 0 -2.816103 1.213819 1.143531 14 1 0 -1.762858 1.850244 -0.131135 15 6 0 0.981914 -1.078913 1.433604 16 1 0 1.981262 -1.060341 1.863903 17 1 0 0.671052 -2.116489 1.324318 18 1 0 0.302038 -0.587289 2.125847 19 8 0 1.283223 1.012294 0.416632 20 8 0 1.416018 1.776911 -0.620878 21 8 0 -2.681170 -0.623518 -0.776065 22 1 0 -3.520911 -0.417955 -0.368927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2836164 1.1019628 0.9863033 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.8965158168 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.8809470345 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.004153 0.005371 0.013963 Ang= 1.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049512447 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000536447 0.000190435 0.000144974 2 6 0.000317932 -0.000764523 -0.000698976 3 1 0.000150075 0.000124834 -0.000608838 4 1 0.000140192 -0.000598939 -0.000139309 5 6 0.000583510 0.000605920 0.000602224 6 6 -0.000418410 -0.000191112 0.000394928 7 1 -0.000052182 0.000550494 -0.000717819 8 1 -0.000083878 -0.000402905 -0.000547799 9 6 -0.000821844 -0.000319971 -0.000571431 10 1 0.000544676 -0.000515954 0.000770429 11 6 0.000715309 0.000180855 -0.000585689 12 1 0.000936073 0.000487655 0.000640168 13 1 -0.000409533 0.000169029 0.000379079 14 1 -0.000074586 0.000644678 -0.000345859 15 6 -0.000005090 0.000096566 0.000214161 16 1 0.000526017 -0.000005400 0.000323986 17 1 -0.000122190 -0.000532898 -0.000028187 18 1 -0.000465444 0.000132915 0.000619678 19 8 -0.001208626 -0.000341025 0.001306528 20 8 -0.000687777 0.000542116 -0.000677116 21 8 0.001608929 -0.000267124 -0.001056241 22 1 -0.001709601 0.000214353 0.000581110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001709601 RMS 0.000597386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345997 RMS 0.000652247 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.75D-05 DEPred=-3.24D-04 R= 8.47D-02 Trust test= 8.47D-02 RLast= 2.58D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00278 0.00300 0.00371 0.00373 0.00392 Eigenvalues --- 0.00537 0.01169 0.03077 0.03871 0.04071 Eigenvalues --- 0.04711 0.04996 0.05551 0.05556 0.05613 Eigenvalues --- 0.05650 0.05717 0.05747 0.06045 0.07517 Eigenvalues --- 0.07744 0.09262 0.12854 0.15711 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16098 0.16337 0.16895 Eigenvalues --- 0.16996 0.19622 0.22859 0.25278 0.28608 Eigenvalues --- 0.29475 0.29558 0.29715 0.30422 0.33606 Eigenvalues --- 0.33671 0.33939 0.34046 0.34136 0.34159 Eigenvalues --- 0.34185 0.34194 0.34230 0.34330 0.34395 Eigenvalues --- 0.34839 0.36948 0.38384 0.51316 0.56043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.04528386D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.54683 0.45317 Iteration 1 RMS(Cart)= 0.03830626 RMS(Int)= 0.00075491 Iteration 2 RMS(Cart)= 0.00087323 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05725 0.00057 0.00069 0.00006 0.00075 2.05800 R2 2.05434 0.00059 0.00069 0.00008 0.00077 2.05510 R3 2.05709 0.00060 0.00096 -0.00030 0.00066 2.05775 R4 2.86705 0.00195 0.00012 0.00364 0.00377 2.87081 R5 2.88209 0.00024 -0.00283 0.00527 0.00243 2.88452 R6 2.86614 0.00115 -0.00075 0.00357 0.00282 2.86896 R7 2.80523 -0.00003 0.00266 -0.00326 -0.00060 2.80463 R8 2.05994 0.00090 0.00098 0.00009 0.00107 2.06101 R9 2.06066 0.00059 0.00089 -0.00021 0.00068 2.06134 R10 2.87882 -0.00069 -0.00154 0.00167 0.00014 2.87895 R11 2.06950 0.00092 0.00050 0.00086 0.00135 2.07086 R12 2.86769 0.00124 -0.00069 0.00363 0.00294 2.87063 R13 2.69071 0.00038 0.00279 -0.00311 -0.00031 2.69039 R14 2.05513 0.00120 0.00122 0.00016 0.00139 2.05652 R15 2.06204 0.00055 0.00088 -0.00022 0.00066 2.06270 R16 2.05820 0.00068 0.00084 -0.00001 0.00084 2.05904 R17 2.05642 0.00061 0.00077 0.00000 0.00077 2.05719 R18 2.05724 0.00055 0.00087 -0.00024 0.00063 2.05787 R19 2.05548 0.00075 0.00100 -0.00017 0.00083 2.05632 R20 2.44842 0.00081 0.00500 -0.00596 -0.00096 2.44746 R21 1.80583 0.00180 0.00187 -0.00056 0.00131 1.80714 A1 1.90134 -0.00017 0.00000 -0.00083 -0.00084 1.90050 A2 1.89528 -0.00011 0.00025 -0.00085 -0.00059 1.89469 A3 1.92825 -0.00003 -0.00103 0.00138 0.00034 1.92859 A4 1.89816 -0.00021 0.00035 -0.00104 -0.00069 1.89747 A5 1.92992 0.00029 0.00037 0.00048 0.00085 1.93077 A6 1.91029 0.00023 0.00008 0.00079 0.00087 1.91116 A7 1.92672 0.00003 0.00170 -0.00146 0.00024 1.92696 A8 1.94694 -0.00045 0.00282 -0.00308 -0.00026 1.94668 A9 1.87384 0.00115 0.00278 0.00102 0.00378 1.87762 A10 1.99287 0.00069 0.00037 0.00095 0.00134 1.99421 A11 1.92229 -0.00133 -0.00531 0.00025 -0.00506 1.91723 A12 1.79341 -0.00009 -0.00276 0.00271 -0.00004 1.79337 A13 1.88952 0.00072 -0.00027 -0.00148 -0.00174 1.88777 A14 1.86562 0.00081 0.00267 0.00133 0.00399 1.86960 A15 2.06925 -0.00235 -0.00622 0.00403 -0.00220 2.06705 A16 1.86187 -0.00043 0.00181 -0.00281 -0.00098 1.86088 A17 1.90340 0.00027 0.00043 -0.00442 -0.00397 1.89943 A18 1.86377 0.00112 0.00239 0.00286 0.00524 1.86901 A19 1.90616 0.00031 0.00136 -0.00335 -0.00200 1.90416 A20 2.00023 -0.00192 -0.00343 -0.00076 -0.00419 1.99604 A21 1.82449 0.00044 -0.00201 0.00361 0.00161 1.82610 A22 1.90186 0.00049 0.00120 -0.00092 0.00026 1.90213 A23 1.89277 -0.00012 0.00217 0.00011 0.00228 1.89504 A24 1.93485 0.00086 0.00088 0.00144 0.00234 1.93719 A25 1.94433 0.00004 -0.00124 0.00204 0.00080 1.94513 A26 1.92386 0.00019 -0.00015 0.00099 0.00083 1.92469 A27 1.92502 0.00031 0.00011 0.00086 0.00097 1.92599 A28 1.88209 -0.00011 0.00092 -0.00174 -0.00082 1.88127 A29 1.89000 -0.00025 0.00040 -0.00169 -0.00129 1.88871 A30 1.89723 -0.00021 0.00002 -0.00061 -0.00059 1.89663 A31 1.92756 0.00009 -0.00024 0.00073 0.00049 1.92805 A32 1.91332 -0.00006 -0.00089 0.00111 0.00022 1.91354 A33 1.94390 0.00031 -0.00003 0.00127 0.00124 1.94514 A34 1.89462 -0.00006 0.00045 -0.00115 -0.00070 1.89392 A35 1.89088 -0.00016 0.00057 -0.00122 -0.00066 1.89022 A36 1.89250 -0.00014 0.00018 -0.00086 -0.00068 1.89182 A37 1.98189 -0.00022 -0.00739 0.01085 0.00346 1.98535 A38 1.89436 0.00050 -0.00355 0.00706 0.00350 1.89787 D1 3.03851 -0.00056 -0.00142 -0.00826 -0.00968 3.02884 D2 -1.00931 0.00003 0.00267 -0.01058 -0.00790 -1.01722 D3 0.94286 0.00033 0.00235 -0.00834 -0.00599 0.93687 D4 0.93221 -0.00051 -0.00097 -0.00844 -0.00941 0.92280 D5 -3.11562 0.00008 0.00311 -0.01076 -0.00764 -3.12326 D6 -1.16344 0.00039 0.00279 -0.00852 -0.00573 -1.16917 D7 -1.15853 -0.00057 -0.00169 -0.00796 -0.00965 -1.16817 D8 1.07683 0.00002 0.00240 -0.01027 -0.00787 1.06896 D9 3.02900 0.00032 0.00208 -0.00804 -0.00596 3.02304 D10 -1.16829 -0.00023 0.02964 0.00890 0.03854 -1.12974 D11 0.83158 0.00003 0.03296 0.00560 0.03855 0.87013 D12 2.93631 0.00059 0.03407 0.01318 0.04725 2.98356 D13 2.90493 -0.00020 0.02407 0.01355 0.03762 2.94255 D14 -1.37839 0.00006 0.02739 0.01025 0.03763 -1.34076 D15 0.72634 0.00062 0.02850 0.01783 0.04633 0.77267 D16 0.89797 0.00038 0.03081 0.00941 0.04021 0.93818 D17 2.89784 0.00064 0.03412 0.00610 0.04022 2.93806 D18 -1.28062 0.00120 0.03523 0.01368 0.04892 -1.23169 D19 0.85264 0.00027 0.00148 0.00109 0.00258 0.85522 D20 -1.23417 0.00032 0.00163 0.00136 0.00299 -1.23118 D21 2.95455 0.00034 0.00201 0.00089 0.00290 2.95745 D22 3.05207 0.00050 0.00651 -0.00273 0.00378 3.05585 D23 0.96526 0.00055 0.00666 -0.00247 0.00420 0.96945 D24 -1.12921 0.00057 0.00705 -0.00294 0.00411 -1.12510 D25 -1.14981 -0.00082 -0.00146 -0.00021 -0.00168 -1.15148 D26 3.04656 -0.00077 -0.00131 0.00005 -0.00126 3.04531 D27 0.95210 -0.00075 -0.00093 -0.00042 -0.00135 0.95075 D28 1.01292 0.00057 0.02212 0.04568 0.06780 1.08072 D29 -1.08555 0.00060 0.02146 0.04669 0.06814 -1.01741 D30 3.06779 0.00051 0.02516 0.04391 0.06908 3.13687 D31 -0.96885 -0.00013 0.01202 -0.02527 -0.01326 -0.98210 D32 1.17026 -0.00061 0.01220 -0.02958 -0.01737 1.15289 D33 -2.99141 -0.00036 0.00993 -0.02572 -0.01579 -3.00720 D34 -3.14065 0.00049 0.01686 -0.02245 -0.00559 3.13695 D35 -1.00154 0.00001 0.01705 -0.02675 -0.00970 -1.01125 D36 1.11998 0.00026 0.01478 -0.02289 -0.00812 1.11185 D37 1.13683 0.00028 0.01328 -0.01848 -0.00520 1.13163 D38 -3.00725 -0.00020 0.01346 -0.02279 -0.00932 -3.01657 D39 -0.88573 0.00005 0.01119 -0.01893 -0.00774 -0.89347 D40 -1.15049 0.00028 0.01058 -0.00356 0.00701 -1.14348 D41 3.04403 0.00026 0.01034 -0.00336 0.00697 3.05100 D42 0.94889 0.00020 0.01034 -0.00378 0.00656 0.95545 D43 0.99094 -0.00029 0.01086 -0.00918 0.00168 0.99262 D44 -1.09772 -0.00031 0.01061 -0.00897 0.00164 -1.09608 D45 3.09032 -0.00037 0.01062 -0.00939 0.00123 3.09155 D46 3.07273 0.00039 0.01483 -0.00875 0.00608 3.07881 D47 0.98406 0.00037 0.01459 -0.00855 0.00604 0.99011 D48 -1.11108 0.00031 0.01459 -0.00897 0.00563 -1.10545 D49 -3.02665 0.00067 0.00129 -0.00146 -0.00018 -3.02683 D50 1.22467 0.00014 -0.00025 0.00052 0.00027 1.22494 D51 -0.86258 -0.00090 -0.00363 0.00072 -0.00290 -0.86548 Item Value Threshold Converged? Maximum Force 0.002346 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.243279 0.001800 NO RMS Displacement 0.038414 0.001200 NO Predicted change in Energy=-1.841271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.085491 -0.647110 -0.390956 2 6 0 2.120624 -0.846424 -0.854994 3 1 0 2.077989 -0.333492 -1.812996 4 1 0 2.034127 -1.917989 -1.028211 5 6 0 0.990097 -0.385987 0.049318 6 6 0 -0.351581 -0.518393 -0.666463 7 1 0 -0.353305 0.166867 -1.514935 8 1 0 -0.396889 -1.526853 -1.079778 9 6 0 -1.627376 -0.306986 0.138915 10 1 0 -1.632472 -0.996949 0.990275 11 6 0 -1.817829 1.110593 0.650552 12 1 0 -1.053729 1.377040 1.378200 13 1 0 -2.790168 1.209931 1.136488 14 1 0 -1.765674 1.821189 -0.173799 15 6 0 1.045129 -1.070924 1.403104 16 1 0 2.049668 -1.012848 1.818573 17 1 0 0.776449 -2.120521 1.293417 18 1 0 0.356162 -0.612141 2.109449 19 8 0 1.240596 1.036322 0.391337 20 8 0 1.244802 1.826643 -0.634704 21 8 0 -2.678013 -0.674276 -0.748873 22 1 0 -3.515426 -0.466160 -0.336642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089048 0.000000 3 H 1.770766 1.087513 0.000000 4 H 1.768218 1.088916 1.768740 0.000000 5 C 2.157013 1.519168 2.157424 2.144317 0.000000 6 C 3.450498 2.500988 2.692867 2.789504 1.526424 7 H 3.708262 2.753653 2.500078 3.206767 2.134775 8 H 3.657239 2.617515 2.843719 2.462820 2.121358 9 C 4.754742 3.914888 4.188125 4.167027 2.620197 10 H 4.928424 4.184901 4.697448 4.285621 2.852462 11 C 5.311950 4.648440 4.830305 5.179587 3.238161 12 H 4.935609 4.472969 4.787202 5.116921 3.008557 13 H 6.348627 5.684230 5.897505 6.143584 4.244915 14 H 5.447335 4.762719 4.701421 5.399070 3.537751 15 C 2.749790 2.511193 3.457441 2.758066 1.518190 16 H 2.467532 2.679681 3.694674 2.987257 2.155437 17 H 3.215545 2.836511 3.812778 2.648156 2.145235 18 H 3.701687 3.457764 4.292774 3.790214 2.167293 19 O 2.617167 2.423328 2.727031 3.372353 1.484147 20 O 3.093057 2.821502 2.597836 3.847096 2.329913 21 O 5.774671 4.802896 4.885494 4.881507 3.765003 22 H 6.603620 5.672596 5.786494 5.777855 4.522735 6 7 8 9 10 6 C 0.000000 7 H 1.090637 0.000000 8 H 1.090814 1.749271 0.000000 9 C 1.523477 2.140798 2.118345 0.000000 10 H 2.148134 3.044144 2.468316 1.095851 0.000000 11 C 2.556953 2.779350 3.459658 1.519071 2.142780 12 H 2.875121 3.213307 3.860788 2.168143 2.474117 13 H 3.490622 3.749177 4.257888 2.155986 2.496390 14 H 2.777773 2.555429 3.728774 2.155469 3.052002 15 C 2.557185 3.464491 2.907230 3.053532 2.710248 16 H 3.490828 4.275311 3.827568 4.103675 3.774186 17 H 2.771352 3.794117 2.713156 3.224927 2.675295 18 H 2.866248 3.774435 3.402199 2.812570 2.314151 19 O 2.463962 2.632556 3.378669 3.177021 3.570356 20 O 2.837012 2.466497 3.760209 3.660637 4.346485 21 O 2.333105 2.588173 2.457624 1.423695 2.054729 22 H 3.181419 3.433381 3.376773 1.953516 2.363888 11 12 13 14 15 11 C 0.000000 12 H 1.088263 0.000000 13 H 1.091533 1.761128 0.000000 14 H 1.089597 1.764323 1.772026 0.000000 15 C 3.677211 3.224647 4.470223 4.330307 0.000000 16 H 4.564078 3.941644 5.369358 5.153460 1.088616 17 H 4.193286 3.948375 4.882345 4.914487 1.088978 18 H 3.134076 2.545458 3.763774 3.954302 1.088155 19 O 3.070289 2.520697 4.102737 3.158015 2.345712 20 O 3.397693 3.088230 4.449544 3.045559 3.548017 21 O 2.425709 3.372037 2.667846 2.718532 4.318579 22 H 2.518440 3.521083 2.346358 2.884461 4.918447 16 17 18 19 20 16 H 0.000000 17 H 1.767432 0.000000 18 H 1.764408 1.765718 0.000000 19 O 2.625014 3.315847 2.539993 0.000000 20 O 3.837849 4.417816 3.777264 1.295139 0.000000 21 O 5.390490 4.265663 4.168944 4.425124 4.653612 22 H 5.992837 4.879978 4.581907 5.040551 5.292028 21 22 21 O 0.000000 22 H 0.956298 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.092086 -0.658800 -0.365505 2 6 0 2.128454 -0.853022 -0.834244 3 1 0 2.090986 -0.335196 -1.789826 4 1 0 2.039569 -1.923456 -1.013151 5 6 0 0.995760 -0.393858 0.068000 6 6 0 -0.343514 -0.518834 -0.653594 7 1 0 -0.340004 0.170654 -1.498630 8 1 0 -0.390103 -1.525085 -1.072119 9 6 0 -1.621803 -0.307784 0.147913 10 1 0 -1.632158 -1.001969 0.995786 11 6 0 -1.810185 1.107766 0.665896 12 1 0 -1.048145 1.368382 1.397804 13 1 0 -2.784107 1.207472 1.148576 14 1 0 -1.752817 1.822314 -0.154684 15 6 0 1.043606 -1.085697 1.418545 16 1 0 2.046693 -1.032581 1.838164 17 1 0 0.772356 -2.133957 1.302576 18 1 0 0.353227 -0.628466 2.124518 19 8 0 1.248995 1.026002 0.418090 20 8 0 1.259421 1.821417 -0.603962 21 8 0 -2.670046 -0.667618 -0.745739 22 1 0 -3.508448 -0.459157 -0.335700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2670722 1.1227142 0.9949420 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.7423957042 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.7267811339 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.002212 -0.005521 -0.012139 Ang= -1.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049671609 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000256888 0.000103430 0.000183048 2 6 -0.000026022 0.000114126 -0.000108256 3 1 0.000023355 0.000275406 -0.000465449 4 1 0.000021431 -0.000353432 -0.000132014 5 6 -0.000783559 0.000278096 -0.000023158 6 6 -0.000039869 -0.000103980 -0.000244290 7 1 -0.000026609 0.000222966 -0.000273917 8 1 0.000094091 -0.000359513 -0.000119474 9 6 -0.000350044 -0.000057957 0.000311149 10 1 0.000175654 -0.000252931 0.000536737 11 6 0.000110133 -0.000006699 -0.000201013 12 1 0.000279972 0.000145879 0.000243605 13 1 -0.000343983 -0.000034774 0.000158383 14 1 0.000013104 0.000317041 -0.000206611 15 6 -0.000148067 0.000276330 -0.000115907 16 1 0.000345377 0.000043207 0.000183182 17 1 -0.000054136 -0.000293731 -0.000149780 18 1 -0.000318635 0.000114508 0.000270121 19 8 0.000067386 -0.000661596 0.001705416 20 8 0.000248754 0.000243738 -0.001310954 21 8 0.001291099 -0.000248857 -0.000800013 22 1 -0.000836321 0.000238745 0.000559197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705416 RMS 0.000424847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001348402 RMS 0.000296221 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.59D-04 DEPred=-1.84D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.2426D-01 5.3706D-01 Trust test= 8.64D-01 RLast= 1.79D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00287 0.00325 0.00372 0.00384 0.00402 Eigenvalues --- 0.00684 0.01169 0.03151 0.03878 0.04092 Eigenvalues --- 0.04716 0.04982 0.05545 0.05547 0.05609 Eigenvalues --- 0.05640 0.05713 0.05740 0.06057 0.07578 Eigenvalues --- 0.07699 0.09247 0.12759 0.15643 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16047 0.16896 0.16940 Eigenvalues --- 0.17270 0.20835 0.23401 0.26180 0.28330 Eigenvalues --- 0.29186 0.29475 0.29600 0.30238 0.33585 Eigenvalues --- 0.33845 0.34015 0.34109 0.34155 0.34170 Eigenvalues --- 0.34194 0.34198 0.34244 0.34341 0.34445 Eigenvalues --- 0.34797 0.36236 0.38735 0.53246 0.56062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.89366673D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.61920 0.18232 0.19848 Iteration 1 RMS(Cart)= 0.01138705 RMS(Int)= 0.00013562 Iteration 2 RMS(Cart)= 0.00014487 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05800 0.00032 0.00002 0.00077 0.00079 2.05879 R2 2.05510 0.00054 0.00001 0.00114 0.00115 2.05625 R3 2.05775 0.00037 0.00017 0.00071 0.00088 2.05863 R4 2.87081 0.00047 -0.00138 0.00294 0.00156 2.87237 R5 2.88452 -0.00030 -0.00217 0.00178 -0.00039 2.88414 R6 2.86896 0.00010 -0.00140 0.00202 0.00062 2.86958 R7 2.80463 -0.00026 0.00139 -0.00145 -0.00005 2.80458 R8 2.06101 0.00035 0.00002 0.00087 0.00090 2.06190 R9 2.06134 0.00037 0.00013 0.00075 0.00089 2.06223 R10 2.87895 0.00005 -0.00073 0.00088 0.00016 2.87911 R11 2.07086 0.00058 -0.00030 0.00158 0.00128 2.07214 R12 2.87063 0.00038 -0.00142 0.00262 0.00120 2.87183 R13 2.69039 -0.00018 0.00134 -0.00121 0.00013 2.69053 R14 2.05652 0.00040 0.00001 0.00102 0.00103 2.05755 R15 2.06270 0.00037 0.00013 0.00077 0.00090 2.06360 R16 2.05904 0.00036 0.00005 0.00083 0.00088 2.05992 R17 2.05719 0.00039 0.00005 0.00087 0.00091 2.05810 R18 2.05787 0.00031 0.00014 0.00064 0.00077 2.05865 R19 2.05632 0.00042 0.00012 0.00087 0.00099 2.05731 R20 2.44746 0.00119 0.00255 -0.00080 0.00175 2.44921 R21 1.80714 0.00103 0.00032 0.00131 0.00163 1.80877 A1 1.90050 0.00001 0.00032 -0.00067 -0.00035 1.90015 A2 1.89469 0.00000 0.00034 -0.00031 0.00003 1.89472 A3 1.92859 -0.00013 -0.00058 -0.00003 -0.00061 1.92798 A4 1.89747 -0.00005 0.00041 -0.00051 -0.00009 1.89738 A5 1.93077 0.00002 -0.00016 0.00037 0.00021 1.93098 A6 1.91116 0.00015 -0.00029 0.00111 0.00082 1.91198 A7 1.92696 0.00000 0.00065 -0.00034 0.00032 1.92727 A8 1.94668 0.00040 0.00133 0.00022 0.00156 1.94824 A9 1.87762 -0.00035 -0.00022 -0.00082 -0.00104 1.87657 A10 1.99421 -0.00038 -0.00035 -0.00051 -0.00085 1.99336 A11 1.91723 0.00035 -0.00040 0.00085 0.00045 1.91768 A12 1.79337 -0.00003 -0.00120 0.00066 -0.00053 1.79284 A13 1.88777 0.00036 0.00055 0.00062 0.00116 1.88894 A14 1.86960 0.00010 -0.00035 0.00038 0.00003 1.86964 A15 2.06705 -0.00085 -0.00189 -0.00129 -0.00317 2.06388 A16 1.86088 -0.00011 0.00117 -0.00066 0.00051 1.86139 A17 1.89943 0.00023 0.00170 -0.00122 0.00048 1.89992 A18 1.86901 0.00033 -0.00095 0.00224 0.00129 1.87030 A19 1.90416 0.00002 0.00136 -0.00148 -0.00012 1.90404 A20 1.99604 0.00012 0.00010 -0.00092 -0.00082 1.99521 A21 1.82610 -0.00038 -0.00149 -0.00035 -0.00184 1.82426 A22 1.90213 -0.00008 0.00042 -0.00001 0.00042 1.90254 A23 1.89504 0.00015 0.00008 0.00173 0.00181 1.89685 A24 1.93719 0.00017 -0.00051 0.00114 0.00063 1.93783 A25 1.94513 0.00005 -0.00085 0.00105 0.00020 1.94533 A26 1.92469 -0.00014 -0.00039 -0.00008 -0.00047 1.92422 A27 1.92599 0.00016 -0.00032 0.00113 0.00081 1.92680 A28 1.88127 0.00003 0.00071 -0.00077 -0.00006 1.88121 A29 1.88871 -0.00009 0.00067 -0.00103 -0.00037 1.88834 A30 1.89663 -0.00001 0.00023 -0.00038 -0.00015 1.89649 A31 1.92805 0.00006 -0.00029 0.00064 0.00035 1.92840 A32 1.91354 -0.00019 -0.00047 -0.00039 -0.00087 1.91268 A33 1.94514 0.00006 -0.00049 0.00095 0.00047 1.94561 A34 1.89392 0.00005 0.00046 -0.00045 0.00001 1.89394 A35 1.89022 -0.00002 0.00050 -0.00037 0.00013 1.89035 A36 1.89182 0.00004 0.00034 -0.00044 -0.00010 1.89171 A37 1.98535 -0.00135 -0.00455 0.00119 -0.00337 1.98198 A38 1.89787 -0.00023 -0.00289 0.00216 -0.00073 1.89714 D1 3.02884 0.00012 0.00306 -0.00226 0.00080 3.02964 D2 -1.01722 -0.00007 0.00418 -0.00303 0.00115 -1.01607 D3 0.93687 -0.00009 0.00331 -0.00260 0.00071 0.93758 D4 0.92280 0.00018 0.00316 -0.00165 0.00151 0.92431 D5 -3.12326 -0.00001 0.00427 -0.00242 0.00185 -3.12140 D6 -1.16917 -0.00003 0.00340 -0.00199 0.00142 -1.16775 D7 -1.16817 0.00014 0.00293 -0.00196 0.00097 -1.16720 D8 1.06896 -0.00005 0.00405 -0.00273 0.00132 1.07027 D9 3.02304 -0.00007 0.00318 -0.00229 0.00089 3.02393 D10 -1.12974 0.00011 -0.00169 0.00898 0.00729 -1.12246 D11 0.87013 0.00020 -0.00025 0.00871 0.00847 0.87860 D12 2.98356 0.00013 -0.00307 0.01111 0.00803 2.99160 D13 2.94255 -0.00013 -0.00378 0.00937 0.00559 2.94813 D14 -1.34076 -0.00004 -0.00233 0.00910 0.00676 -1.33399 D15 0.77267 -0.00011 -0.00516 0.01149 0.00633 0.77900 D16 0.93818 -0.00010 -0.00182 0.00829 0.00647 0.94466 D17 2.93806 0.00000 -0.00037 0.00802 0.00765 2.94572 D18 -1.23169 -0.00008 -0.00320 0.01042 0.00722 -1.22447 D19 0.85522 -0.00008 -0.00033 0.00474 0.00441 0.85963 D20 -1.23118 -0.00006 -0.00042 0.00515 0.00472 -1.22646 D21 2.95745 -0.00002 -0.00022 0.00534 0.00512 2.96257 D22 3.05585 -0.00006 0.00141 0.00406 0.00547 3.06132 D23 0.96945 -0.00003 0.00132 0.00446 0.00578 0.97523 D24 -1.12510 0.00000 0.00152 0.00466 0.00618 -1.11892 D25 -1.15148 0.00016 0.00000 0.00524 0.00524 -1.14625 D26 3.04531 0.00018 -0.00009 0.00564 0.00555 3.05085 D27 0.95075 0.00022 0.00011 0.00584 0.00595 0.95670 D28 1.08072 -0.00036 -0.01613 -0.02272 -0.03885 1.04187 D29 -1.01741 -0.00036 -0.01655 -0.02231 -0.03886 -1.05628 D30 3.13687 -0.00007 -0.01529 -0.02250 -0.03778 3.09909 D31 -0.98210 0.00012 0.01031 -0.00168 0.00863 -0.97347 D32 1.15289 0.00011 0.01196 -0.00345 0.00851 1.16140 D33 -3.00720 0.00013 0.01037 -0.00282 0.00755 -2.99965 D34 3.13695 0.00008 0.00951 -0.00045 0.00907 -3.13717 D35 -1.01125 0.00007 0.01116 -0.00222 0.00895 -1.00230 D36 1.11185 0.00010 0.00957 -0.00159 0.00798 1.11983 D37 1.13163 -0.00007 0.00780 -0.00024 0.00756 1.13918 D38 -3.01657 -0.00008 0.00944 -0.00201 0.00744 -3.00913 D39 -0.89347 -0.00006 0.00785 -0.00138 0.00647 -0.88700 D40 -1.14348 -0.00012 0.00196 -0.00031 0.00165 -1.14183 D41 3.05100 -0.00009 0.00187 0.00003 0.00190 3.05290 D42 0.95545 -0.00010 0.00203 -0.00017 0.00186 0.95731 D43 0.99262 -0.00008 0.00411 -0.00288 0.00124 0.99386 D44 -1.09608 -0.00005 0.00402 -0.00254 0.00149 -1.09459 D45 3.09155 -0.00005 0.00418 -0.00274 0.00145 3.09300 D46 3.07881 0.00016 0.00418 -0.00005 0.00413 3.08294 D47 0.99011 0.00019 0.00409 0.00029 0.00438 0.99449 D48 -1.10545 0.00019 0.00425 0.00009 0.00434 -1.10111 D49 -3.02683 -0.00005 0.00063 -0.00121 -0.00058 -3.02741 D50 1.22494 0.00005 -0.00021 -0.00013 -0.00034 1.22460 D51 -0.86548 -0.00005 -0.00048 -0.00191 -0.00239 -0.86787 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.068081 0.001800 NO RMS Displacement 0.011417 0.001200 NO Predicted change in Energy=-3.008794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.083947 -0.639833 -0.390272 2 6 0 2.119708 -0.839427 -0.856471 3 1 0 2.076436 -0.320165 -1.811722 4 1 0 2.036895 -1.910568 -1.036884 5 6 0 0.987030 -0.387411 0.050777 6 6 0 -0.354236 -0.520206 -0.665268 7 1 0 -0.356687 0.164161 -1.515067 8 1 0 -0.400173 -1.529881 -1.076785 9 6 0 -1.627680 -0.305936 0.143226 10 1 0 -1.627077 -0.988888 1.001102 11 6 0 -1.819795 1.116335 0.642971 12 1 0 -1.052194 1.392212 1.364207 13 1 0 -2.790131 1.216675 1.133751 14 1 0 -1.774789 1.820354 -0.188033 15 6 0 1.042678 -1.078094 1.401980 16 1 0 2.045847 -1.015093 1.821292 17 1 0 0.781691 -2.129359 1.285818 18 1 0 0.347700 -0.627785 2.108698 19 8 0 1.234152 1.033772 0.399744 20 8 0 1.280829 1.819466 -0.629960 21 8 0 -2.678881 -0.683630 -0.739629 22 1 0 -3.516603 -0.475165 -0.326201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089466 0.000000 3 H 1.771380 1.088123 0.000000 4 H 1.768953 1.089381 1.769554 0.000000 5 C 2.157615 1.519992 2.158756 2.145980 0.000000 6 C 3.451237 2.501771 2.694910 2.790827 1.526220 7 H 3.708036 2.751994 2.498532 3.203498 2.135807 8 H 3.660953 2.622034 2.852566 2.466944 2.121547 9 C 4.753476 3.914961 4.188376 4.170925 2.617612 10 H 4.924582 4.184652 4.698422 4.292735 2.845777 11 C 5.310217 4.646829 4.823864 5.182482 3.238860 12 H 4.931031 4.469070 4.775676 5.120163 3.008420 13 H 6.346184 5.682874 5.892466 6.147478 4.244157 14 H 5.449838 4.763229 4.695755 5.400858 3.543854 15 C 2.751549 2.513475 3.459912 2.762162 1.518516 16 H 2.471738 2.684535 3.699007 2.995184 2.156341 17 H 3.213775 2.836127 3.813699 2.649217 2.145198 18 H 3.705677 3.460785 4.295678 3.793890 2.168309 19 O 2.616643 2.423048 2.726384 3.373046 1.484119 20 O 3.058895 2.797273 2.570520 3.827581 2.328095 21 O 5.773574 4.802539 4.888202 4.881832 3.761833 22 H 6.602915 5.672907 5.789031 5.779861 4.520234 6 7 8 9 10 6 C 0.000000 7 H 1.091111 0.000000 8 H 1.091283 1.750360 0.000000 9 C 1.523559 2.141576 2.119727 0.000000 10 H 2.148621 3.045409 2.472970 1.096529 0.000000 11 C 2.556877 2.775689 3.460541 1.519707 2.144146 12 H 2.874588 3.206564 3.862926 2.169258 2.476282 13 H 3.490961 3.747755 4.259335 2.156566 2.496958 14 H 2.779198 2.552451 3.728742 2.156961 3.054128 15 C 2.556584 3.465629 2.903482 3.051475 2.701158 16 H 3.491174 4.277160 3.827123 4.100440 3.763478 17 H 2.772443 3.794877 2.708887 3.230396 2.680280 18 H 2.863420 3.775581 3.394170 2.805137 2.292795 19 O 2.464158 2.636948 3.379862 3.170284 3.555196 20 O 2.854601 2.490965 3.774061 3.684368 4.359258 21 O 2.331568 2.590875 2.454043 1.423766 2.056604 22 H 3.180811 3.436162 3.374602 1.953722 2.365577 11 12 13 14 15 11 C 0.000000 12 H 1.088806 0.000000 13 H 1.092009 1.761915 0.000000 14 H 1.090063 1.764907 1.772698 0.000000 15 C 3.685833 3.239186 4.475303 4.343646 0.000000 16 H 4.568875 3.949925 5.370306 5.164728 1.089100 17 H 4.208980 3.971239 4.896629 4.930321 1.089388 18 H 3.144574 2.567949 3.768095 3.971564 1.088679 19 O 3.064730 2.507199 4.094761 3.165110 2.345446 20 O 3.424707 3.098749 4.477359 3.087410 3.547020 21 O 2.426826 3.373626 2.670784 2.718744 4.311855 22 H 2.520184 3.523902 2.349797 2.884859 4.912960 16 17 18 19 20 16 H 0.000000 17 H 1.768166 0.000000 18 H 1.765308 1.766410 0.000000 19 O 2.622498 3.315908 2.543048 0.000000 20 O 3.824737 4.417303 3.789461 1.296065 0.000000 21 O 5.384352 4.262409 4.156475 4.422608 4.685810 22 H 5.986994 4.879580 4.569997 5.037218 5.326627 21 22 21 O 0.000000 22 H 0.957162 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.086227 -0.663768 -0.361811 2 6 0 2.123164 -0.853591 -0.834478 3 1 0 2.089091 -0.328715 -1.787030 4 1 0 2.033435 -1.923066 -1.021349 5 6 0 0.988798 -0.398220 0.068975 6 6 0 -0.349381 -0.517053 -0.655252 7 1 0 -0.342003 0.172031 -1.501202 8 1 0 -0.400485 -1.524053 -1.072670 9 6 0 -1.625714 -0.297821 0.147335 10 1 0 -1.634975 -0.985521 1.001360 11 6 0 -1.810090 1.123037 0.653968 12 1 0 -1.044521 1.389182 1.380996 13 1 0 -2.782391 1.227857 1.139897 14 1 0 -1.755218 1.831313 -0.172815 15 6 0 1.031758 -1.096803 1.416575 16 1 0 2.033001 -1.043597 1.841806 17 1 0 0.763650 -2.145436 1.293073 18 1 0 0.336185 -0.645278 2.121929 19 8 0 1.244477 1.019124 0.427271 20 8 0 1.302739 1.810165 -0.597738 21 8 0 -2.674719 -0.662771 -0.743457 22 1 0 -3.513178 -0.450387 -0.333532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2718520 1.1201611 0.9925549 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5800937631 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5645041461 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000369 0.001126 0.002928 Ang= -0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049693609 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000029915 0.000026020 0.000059365 2 6 -0.000086102 -0.000189607 -0.000099364 3 1 0.000012910 0.000000238 0.000036279 4 1 -0.000019751 -0.000067492 0.000008227 5 6 0.000283500 0.000251183 0.000002565 6 6 0.000109886 0.000141057 -0.000038317 7 1 0.000016681 0.000095212 -0.000101066 8 1 0.000043794 -0.000054437 0.000012376 9 6 -0.000203835 -0.000066788 -0.000031445 10 1 -0.000049169 0.000018665 0.000074632 11 6 0.000022708 -0.000048209 0.000044090 12 1 -0.000010998 -0.000029212 0.000006606 13 1 -0.000100253 -0.000027358 -0.000004012 14 1 0.000007361 0.000032992 -0.000052081 15 6 -0.000076070 0.000047593 -0.000097165 16 1 0.000054613 0.000035317 -0.000009648 17 1 -0.000034401 -0.000057091 -0.000039316 18 1 -0.000019578 0.000038164 0.000048228 19 8 0.000042429 -0.000446779 0.000560953 20 8 -0.000171784 0.000237672 -0.000491790 21 8 0.000291869 0.000029822 -0.000007933 22 1 -0.000143725 0.000033037 0.000118814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560953 RMS 0.000142491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527484 RMS 0.000092438 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.20D-05 DEPred=-3.01D-05 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 7.1352D-01 2.3056D-01 Trust test= 7.31D-01 RLast= 7.69D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00301 0.00361 0.00373 0.00384 0.00480 Eigenvalues --- 0.00800 0.01166 0.03205 0.03852 0.04151 Eigenvalues --- 0.04719 0.05059 0.05537 0.05552 0.05603 Eigenvalues --- 0.05643 0.05716 0.05735 0.06060 0.07631 Eigenvalues --- 0.07689 0.09209 0.12719 0.15674 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16141 0.16833 0.16926 Eigenvalues --- 0.17610 0.20669 0.24055 0.24987 0.27227 Eigenvalues --- 0.28793 0.29523 0.29606 0.30901 0.32666 Eigenvalues --- 0.33614 0.33896 0.34028 0.34115 0.34155 Eigenvalues --- 0.34184 0.34197 0.34235 0.34321 0.34431 Eigenvalues --- 0.34520 0.36306 0.39510 0.51825 0.56477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.42440938D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63802 0.23203 0.05459 0.07536 Iteration 1 RMS(Cart)= 0.00534334 RMS(Int)= 0.00001885 Iteration 2 RMS(Cart)= 0.00002687 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05879 0.00006 -0.00027 0.00058 0.00031 2.05911 R2 2.05625 -0.00003 -0.00040 0.00063 0.00023 2.05648 R3 2.05863 0.00007 -0.00024 0.00059 0.00035 2.05898 R4 2.87237 0.00002 -0.00103 0.00147 0.00044 2.87281 R5 2.88414 -0.00001 -0.00065 0.00065 0.00000 2.88414 R6 2.86958 -0.00012 -0.00071 0.00066 -0.00005 2.86953 R7 2.80458 -0.00020 0.00054 -0.00088 -0.00034 2.80424 R8 2.06190 0.00014 -0.00030 0.00078 0.00048 2.06238 R9 2.06223 0.00004 -0.00026 0.00057 0.00031 2.06253 R10 2.87911 0.00023 -0.00033 0.00097 0.00064 2.87975 R11 2.07214 0.00005 -0.00056 0.00096 0.00040 2.07254 R12 2.87183 -0.00006 -0.00093 0.00114 0.00021 2.87204 R13 2.69053 -0.00019 0.00046 -0.00069 -0.00023 2.69030 R14 2.05755 -0.00001 -0.00035 0.00057 0.00023 2.05777 R15 2.06360 0.00008 -0.00026 0.00066 0.00040 2.06399 R16 2.05992 0.00006 -0.00029 0.00062 0.00034 2.06026 R17 2.05810 0.00005 -0.00030 0.00063 0.00032 2.05843 R18 2.05865 0.00007 -0.00022 0.00055 0.00033 2.05898 R19 2.05731 0.00006 -0.00030 0.00065 0.00035 2.05766 R20 2.44921 0.00053 0.00032 0.00070 0.00102 2.45023 R21 1.80877 0.00018 -0.00045 0.00110 0.00065 1.80942 A1 1.90015 0.00002 0.00023 -0.00029 -0.00006 1.90009 A2 1.89472 0.00003 0.00011 -0.00004 0.00007 1.89478 A3 1.92798 -0.00006 0.00000 -0.00043 -0.00043 1.92755 A4 1.89738 0.00002 0.00018 -0.00003 0.00015 1.89753 A5 1.93098 0.00002 -0.00012 0.00027 0.00015 1.93112 A6 1.91198 -0.00002 -0.00039 0.00053 0.00014 1.91212 A7 1.92727 -0.00005 0.00014 -0.00042 -0.00029 1.92699 A8 1.94824 -0.00006 -0.00006 0.00007 0.00001 1.94825 A9 1.87657 0.00014 0.00035 0.00041 0.00076 1.87733 A10 1.99336 0.00006 0.00019 -0.00055 -0.00035 1.99301 A11 1.91768 -0.00008 -0.00039 0.00031 -0.00007 1.91760 A12 1.79284 -0.00001 -0.00026 0.00030 0.00004 1.79288 A13 1.88894 -0.00007 -0.00024 0.00074 0.00051 1.88944 A14 1.86964 -0.00010 -0.00009 -0.00085 -0.00094 1.86870 A15 2.06388 0.00021 0.00040 -0.00035 0.00005 2.06393 A16 1.86139 0.00004 0.00024 -0.00014 0.00011 1.86150 A17 1.89992 -0.00001 0.00041 0.00028 0.00069 1.90061 A18 1.87030 -0.00008 -0.00075 0.00030 -0.00045 1.86985 A19 1.90404 0.00001 0.00053 -0.00015 0.00038 1.90443 A20 1.99521 0.00016 0.00027 0.00026 0.00054 1.99575 A21 1.82426 -0.00007 0.00012 -0.00079 -0.00066 1.82359 A22 1.90254 -0.00008 0.00001 -0.00024 -0.00022 1.90232 A23 1.89685 0.00003 -0.00059 0.00078 0.00019 1.89704 A24 1.93783 -0.00006 -0.00039 0.00016 -0.00023 1.93760 A25 1.94533 -0.00001 -0.00038 0.00044 0.00006 1.94539 A26 1.92422 -0.00007 0.00003 -0.00045 -0.00041 1.92381 A27 1.92680 0.00000 -0.00040 0.00061 0.00021 1.92701 A28 1.88121 0.00004 0.00028 -0.00016 0.00012 1.88133 A29 1.88834 0.00002 0.00037 -0.00029 0.00007 1.88841 A30 1.89649 0.00002 0.00013 -0.00018 -0.00005 1.89644 A31 1.92840 -0.00006 -0.00023 0.00007 -0.00016 1.92824 A32 1.91268 -0.00004 0.00014 -0.00045 -0.00031 1.91237 A33 1.94561 0.00002 -0.00034 0.00055 0.00021 1.94582 A34 1.89394 0.00005 0.00016 0.00001 0.00017 1.89411 A35 1.89035 0.00001 0.00013 -0.00013 0.00001 1.89036 A36 1.89171 0.00002 0.00016 -0.00006 0.00010 1.89181 A37 1.98198 -0.00034 -0.00046 -0.00109 -0.00154 1.98043 A38 1.89714 -0.00007 -0.00078 0.00038 -0.00040 1.89674 D1 3.02964 0.00000 0.00073 0.00048 0.00121 3.03085 D2 -1.01607 -0.00001 0.00106 -0.00053 0.00052 -1.01555 D3 0.93758 0.00003 0.00091 0.00009 0.00100 0.93858 D4 0.92431 0.00001 0.00052 0.00096 0.00147 0.92578 D5 -3.12140 0.00000 0.00084 -0.00006 0.00078 -3.12062 D6 -1.16775 0.00004 0.00070 0.00057 0.00126 -1.16649 D7 -1.16720 -0.00002 0.00062 0.00049 0.00111 -1.16609 D8 1.07027 -0.00002 0.00095 -0.00052 0.00042 1.07070 D9 3.02393 0.00002 0.00080 0.00010 0.00090 3.02483 D10 -1.12246 -0.00006 -0.00272 -0.00472 -0.00743 -1.12989 D11 0.87860 -0.00009 -0.00259 -0.00494 -0.00754 0.87106 D12 2.99160 -0.00014 -0.00338 -0.00548 -0.00887 2.98273 D13 2.94813 0.00002 -0.00291 -0.00402 -0.00693 2.94120 D14 -1.33399 -0.00002 -0.00278 -0.00425 -0.00703 -1.34103 D15 0.77900 -0.00006 -0.00357 -0.00479 -0.00836 0.77064 D16 0.94466 0.00005 -0.00245 -0.00428 -0.00672 0.93794 D17 2.94572 0.00001 -0.00232 -0.00450 -0.00682 2.93889 D18 -1.22447 -0.00004 -0.00311 -0.00504 -0.00815 -1.23263 D19 0.85963 0.00007 -0.00169 0.00246 0.00078 0.86041 D20 -1.22646 0.00007 -0.00183 0.00269 0.00087 -1.22559 D21 2.96257 0.00006 -0.00190 0.00271 0.00082 2.96339 D22 3.06132 0.00000 -0.00139 0.00150 0.00011 3.06143 D23 0.97523 0.00000 -0.00153 0.00173 0.00020 0.97543 D24 -1.11892 -0.00001 -0.00160 0.00175 0.00015 -1.11877 D25 -1.14625 -0.00007 -0.00192 0.00179 -0.00013 -1.14638 D26 3.05085 -0.00007 -0.00206 0.00202 -0.00004 3.05081 D27 0.95670 -0.00008 -0.00213 0.00204 -0.00009 0.95661 D28 1.04187 0.00013 0.00893 0.00641 0.01534 1.05721 D29 -1.05628 0.00014 0.00878 0.00649 0.01527 -1.04100 D30 3.09909 0.00011 0.00888 0.00681 0.01570 3.11479 D31 -0.97347 0.00004 0.00060 0.00288 0.00348 -0.96999 D32 1.16140 0.00005 0.00121 0.00264 0.00385 1.16525 D33 -2.99965 0.00003 0.00097 0.00245 0.00342 -2.99623 D34 -3.13717 -0.00002 0.00025 0.00188 0.00213 -3.13504 D35 -1.00230 0.00000 0.00086 0.00165 0.00251 -0.99980 D36 1.11983 -0.00002 0.00063 0.00145 0.00208 1.12191 D37 1.13918 -0.00002 0.00015 0.00175 0.00190 1.14108 D38 -3.00913 0.00000 0.00076 0.00152 0.00227 -3.00686 D39 -0.88700 -0.00003 0.00052 0.00132 0.00185 -0.88515 D40 -1.14183 -0.00005 0.00025 -0.00270 -0.00245 -1.14428 D41 3.05290 -0.00005 0.00013 -0.00250 -0.00237 3.05053 D42 0.95731 -0.00003 0.00019 -0.00237 -0.00218 0.95513 D43 0.99386 0.00002 0.00114 -0.00289 -0.00175 0.99211 D44 -1.09459 0.00002 0.00101 -0.00268 -0.00167 -1.09626 D45 3.09300 0.00003 0.00108 -0.00256 -0.00148 3.09152 D46 3.08294 -0.00003 0.00018 -0.00198 -0.00180 3.08114 D47 0.99449 -0.00003 0.00006 -0.00177 -0.00172 0.99277 D48 -1.10111 -0.00001 0.00012 -0.00165 -0.00152 -1.10263 D49 -3.02741 -0.00005 0.00045 -0.00133 -0.00089 -3.02830 D50 1.22460 -0.00005 0.00005 -0.00112 -0.00108 1.22352 D51 -0.86787 0.00006 0.00064 -0.00143 -0.00079 -0.86866 Item Value Threshold Converged? Maximum Force 0.000527 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.016433 0.001800 NO RMS Displacement 0.005340 0.001200 NO Predicted change in Energy=-6.231432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.085324 -0.648529 -0.389384 2 6 0 2.120563 -0.844532 -0.856412 3 1 0 2.080624 -0.326249 -1.812478 4 1 0 2.033087 -1.915727 -1.035414 5 6 0 0.989192 -0.385942 0.049558 6 6 0 -0.352149 -0.515311 -0.666972 7 1 0 -0.354940 0.172617 -1.514216 8 1 0 -0.397452 -1.523548 -1.082494 9 6 0 -1.625859 -0.305884 0.143011 10 1 0 -1.623592 -0.991000 0.999429 11 6 0 -1.821795 1.114679 0.646456 12 1 0 -1.055977 1.390187 1.369904 13 1 0 -2.793434 1.211202 1.135886 14 1 0 -1.777082 1.821392 -0.182509 15 6 0 1.041137 -1.074411 1.402007 16 1 0 2.044368 -1.014198 1.822026 17 1 0 0.776451 -2.125071 1.287104 18 1 0 0.347086 -0.620436 2.107578 19 8 0 1.240927 1.034828 0.396146 20 8 0 1.272622 1.820146 -0.635095 21 8 0 -2.676034 -0.683754 -0.740794 22 1 0 -3.514398 -0.478926 -0.326059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089632 0.000000 3 H 1.771576 1.088244 0.000000 4 H 1.769279 1.089565 1.769895 0.000000 5 C 2.157635 1.520226 2.159159 2.146421 0.000000 6 C 3.451235 2.501715 2.695611 2.790389 1.526220 7 H 3.711461 2.755977 2.503957 3.208287 2.136368 8 H 3.657293 2.617742 2.847326 2.462426 2.120960 9 C 4.753535 3.914673 4.190749 4.167514 2.617945 10 H 4.921380 4.181423 4.697865 4.285675 2.845170 11 C 5.316172 4.651807 4.832340 5.183837 3.241882 12 H 4.939820 4.476701 4.786645 5.124152 3.013414 13 H 6.351759 5.687061 5.900259 6.147157 4.247263 14 H 5.457682 4.770003 4.706491 5.404710 3.546610 15 C 2.751210 2.513655 3.460231 2.762752 1.518488 16 H 2.471363 2.684888 3.699217 2.996305 2.156327 17 H 3.212738 2.835679 3.813665 2.648971 2.145075 18 H 3.705880 3.461311 4.296340 3.794572 2.168578 19 O 2.617737 2.423769 2.726837 3.373819 1.483941 20 O 3.072559 2.805084 2.578005 3.833446 2.327210 21 O 5.772172 4.800683 4.888979 4.876513 3.761280 22 H 6.602204 5.671659 5.791116 5.774268 4.520183 6 7 8 9 10 6 C 0.000000 7 H 1.091364 0.000000 8 H 1.091446 1.750762 0.000000 9 C 1.523899 2.142569 2.119800 0.000000 10 H 2.149358 3.046620 2.474153 1.096741 0.000000 11 C 2.557698 2.776266 3.460963 1.519818 2.144238 12 H 2.876657 3.208127 3.864940 2.169490 2.475780 13 H 3.491563 3.748061 4.259202 2.156521 2.497368 14 H 2.779445 2.552330 3.728535 2.157344 3.054518 15 C 2.556269 3.465323 2.905857 3.047716 2.696258 16 H 3.491030 4.277349 3.828597 4.097727 3.759140 17 H 2.771908 3.795630 2.711986 3.223272 2.670033 18 H 2.863233 3.773482 3.398015 2.801960 2.291044 19 O 2.463948 2.634328 3.378750 3.174910 3.559972 20 O 2.845216 2.477128 3.764254 3.677859 4.354568 21 O 2.331150 2.592109 2.452335 1.423645 2.056796 22 H 3.180780 3.437790 3.373245 1.953599 2.365224 11 12 13 14 15 11 C 0.000000 12 H 1.088925 0.000000 13 H 1.092218 1.762259 0.000000 14 H 1.090241 1.765195 1.772983 0.000000 15 C 3.682303 3.236226 4.472000 4.340359 0.000000 16 H 4.567417 3.949382 5.369127 5.163546 1.089272 17 H 4.202057 3.965058 4.888524 4.924922 1.089563 18 H 3.138398 2.560342 3.763237 3.964733 1.088867 19 O 3.073972 2.519971 4.105411 3.172050 2.345327 20 O 3.422788 3.102782 4.476606 3.083103 3.547087 21 O 2.426633 3.373553 2.669564 2.719477 4.308314 22 H 2.519973 3.523309 2.348107 2.886232 4.908535 16 17 18 19 20 16 H 0.000000 17 H 1.768557 0.000000 18 H 1.765603 1.766765 0.000000 19 O 2.622433 3.315796 2.543196 0.000000 20 O 3.829692 4.416534 3.786200 1.296606 0.000000 21 O 5.381397 4.255515 4.154093 4.425917 4.676812 22 H 5.983365 4.870674 4.566582 5.042435 5.319473 21 22 21 O 0.000000 22 H 0.957504 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.088107 -0.669876 -0.357483 2 6 0 2.125118 -0.857101 -0.831715 3 1 0 2.094631 -0.333366 -1.785155 4 1 0 2.031917 -1.926717 -1.017152 5 6 0 0.990936 -0.396165 0.069536 6 6 0 -0.346592 -0.512967 -0.656221 7 1 0 -0.339541 0.179573 -1.499674 8 1 0 -0.395703 -1.518611 -1.077555 9 6 0 -1.624093 -0.299743 0.146772 10 1 0 -1.631707 -0.989518 0.999411 11 6 0 -1.814127 1.119288 0.656754 12 1 0 -1.051204 1.385901 1.386567 13 1 0 -2.788240 1.219411 1.140509 14 1 0 -1.759570 1.830207 -0.168015 15 6 0 1.029799 -1.092318 1.418487 16 1 0 2.030686 -1.040871 1.845211 17 1 0 0.759116 -2.140605 1.296131 18 1 0 0.334172 -0.637726 2.122106 19 8 0 1.249560 1.021040 0.425519 20 8 0 1.292898 1.811748 -0.601170 21 8 0 -2.670989 -0.666005 -0.745765 22 1 0 -3.510660 -0.458034 -0.335259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2702176 1.1204336 0.9931758 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5583002841 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5427065586 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000385 0.000206 -0.000636 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049697557 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031716 -0.000005117 -0.000015235 2 6 0.000029951 -0.000016417 0.000051517 3 1 -0.000032315 -0.000009380 0.000068870 4 1 -0.000010221 0.000073230 0.000027570 5 6 -0.000023081 0.000176432 0.000068892 6 6 0.000025204 -0.000055165 -0.000027278 7 1 0.000013859 -0.000063598 0.000090980 8 1 -0.000036559 0.000056131 0.000044120 9 6 -0.000065190 -0.000067448 -0.000125095 10 1 -0.000034202 0.000084749 -0.000066843 11 6 0.000045337 -0.000009284 -0.000013248 12 1 -0.000003303 -0.000030932 -0.000035817 13 1 0.000043621 -0.000009622 -0.000024533 14 1 -0.000004177 -0.000058903 0.000037456 15 6 0.000035318 -0.000047966 -0.000014070 16 1 -0.000042881 0.000002043 -0.000030050 17 1 0.000021724 0.000040736 0.000011302 18 1 0.000070263 -0.000016902 -0.000056483 19 8 -0.000040401 -0.000211190 -0.000061686 20 8 0.000046782 0.000123759 -0.000029824 21 8 -0.000138101 0.000099649 0.000169407 22 1 0.000130086 -0.000054804 -0.000069951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211190 RMS 0.000066788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215965 RMS 0.000052761 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.95D-06 DEPred=-6.23D-06 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 7.1352D-01 1.1043D-01 Trust test= 6.34D-01 RLast= 3.68D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00314 0.00365 0.00373 0.00397 0.00524 Eigenvalues --- 0.00850 0.01156 0.03306 0.03772 0.04224 Eigenvalues --- 0.04719 0.05057 0.05548 0.05552 0.05600 Eigenvalues --- 0.05645 0.05715 0.05741 0.06062 0.07639 Eigenvalues --- 0.07968 0.09229 0.12752 0.15631 0.15930 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16077 0.16117 0.16921 0.16962 Eigenvalues --- 0.17623 0.21109 0.24460 0.26278 0.27285 Eigenvalues --- 0.29308 0.29520 0.29723 0.30716 0.33394 Eigenvalues --- 0.33721 0.33982 0.34029 0.34145 0.34170 Eigenvalues --- 0.34191 0.34235 0.34272 0.34429 0.34489 Eigenvalues --- 0.34924 0.36269 0.39018 0.50622 0.55890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.26748969D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65920 0.25264 0.07615 0.00357 0.00843 Iteration 1 RMS(Cart)= 0.00185865 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00004 -0.00017 0.00010 -0.00007 2.05903 R2 2.05648 -0.00006 -0.00018 0.00003 -0.00014 2.05634 R3 2.05898 -0.00008 -0.00019 0.00004 -0.00015 2.05883 R4 2.87281 -0.00012 -0.00033 0.00003 -0.00030 2.87251 R5 2.88414 0.00004 -0.00005 0.00013 0.00008 2.88422 R6 2.86953 -0.00007 -0.00008 -0.00013 -0.00021 2.86932 R7 2.80424 -0.00010 0.00018 -0.00053 -0.00035 2.80389 R8 2.06238 -0.00011 -0.00024 0.00004 -0.00020 2.06218 R9 2.06253 -0.00007 -0.00017 0.00003 -0.00014 2.06239 R10 2.87975 -0.00005 -0.00026 0.00021 -0.00005 2.87970 R11 2.07254 -0.00011 -0.00026 0.00005 -0.00021 2.07233 R12 2.87204 -0.00012 -0.00023 -0.00009 -0.00031 2.87173 R13 2.69030 -0.00007 0.00012 -0.00035 -0.00023 2.69007 R14 2.05777 -0.00003 -0.00016 0.00007 -0.00009 2.05768 R15 2.06399 -0.00005 -0.00021 0.00011 -0.00010 2.06390 R16 2.06026 -0.00007 -0.00019 0.00005 -0.00013 2.06012 R17 2.05843 -0.00005 -0.00019 0.00008 -0.00010 2.05832 R18 2.05898 -0.00004 -0.00017 0.00008 -0.00009 2.05889 R19 2.05766 -0.00009 -0.00020 0.00002 -0.00018 2.05748 R20 2.45023 0.00010 -0.00040 0.00049 0.00009 2.45032 R21 1.80942 -0.00016 -0.00034 0.00014 -0.00021 1.80921 A1 1.90009 0.00002 0.00006 0.00004 0.00010 1.90019 A2 1.89478 0.00001 -0.00001 0.00011 0.00010 1.89488 A3 1.92755 0.00002 0.00018 -0.00013 0.00005 1.92760 A4 1.89753 0.00003 -0.00003 0.00016 0.00013 1.89766 A5 1.93112 -0.00006 -0.00007 -0.00020 -0.00027 1.93086 A6 1.91212 -0.00002 -0.00013 0.00003 -0.00010 1.91202 A7 1.92699 0.00002 0.00010 -0.00014 -0.00004 1.92695 A8 1.94825 -0.00007 -0.00009 -0.00042 -0.00051 1.94774 A9 1.87733 -0.00001 -0.00016 0.00005 -0.00011 1.87722 A10 1.99301 0.00005 0.00019 0.00004 0.00023 1.99324 A11 1.91760 0.00000 -0.00005 0.00036 0.00031 1.91791 A12 1.79288 0.00001 -0.00002 0.00015 0.00013 1.79301 A13 1.88944 -0.00004 -0.00026 -0.00011 -0.00037 1.88907 A14 1.86870 0.00004 0.00032 0.00000 0.00032 1.86902 A15 2.06393 0.00002 0.00017 0.00001 0.00018 2.06411 A16 1.86150 0.00001 -0.00004 0.00012 0.00009 1.86159 A17 1.90061 -0.00001 -0.00022 0.00000 -0.00022 1.90039 A18 1.86985 -0.00002 0.00002 -0.00001 0.00002 1.86986 A19 1.90443 0.00004 -0.00007 0.00024 0.00016 1.90459 A20 1.99575 -0.00016 -0.00012 -0.00028 -0.00040 1.99534 A21 1.82359 0.00013 0.00033 0.00027 0.00060 1.82419 A22 1.90232 0.00002 0.00006 -0.00037 -0.00031 1.90201 A23 1.89704 -0.00004 -0.00021 0.00017 -0.00004 1.89700 A24 1.93760 0.00001 0.00001 0.00003 0.00004 1.93764 A25 1.94539 -0.00004 -0.00007 -0.00009 -0.00016 1.94523 A26 1.92381 0.00001 0.00017 -0.00018 -0.00001 1.92380 A27 1.92701 -0.00002 -0.00015 0.00005 -0.00010 1.92691 A28 1.88133 0.00002 -0.00001 0.00015 0.00014 1.88147 A29 1.88841 0.00002 0.00003 0.00004 0.00007 1.88849 A30 1.89644 0.00001 0.00004 0.00003 0.00007 1.89651 A31 1.92824 -0.00002 0.00001 -0.00018 -0.00017 1.92807 A32 1.91237 0.00002 0.00016 -0.00008 0.00009 1.91245 A33 1.94582 -0.00001 -0.00013 0.00011 -0.00002 1.94580 A34 1.89411 0.00000 -0.00004 0.00005 0.00000 1.89411 A35 1.89036 0.00001 0.00000 -0.00004 -0.00004 1.89032 A36 1.89181 0.00001 -0.00001 0.00015 0.00014 1.89195 A37 1.98043 0.00022 0.00064 -0.00015 0.00049 1.98092 A38 1.89674 0.00002 0.00009 -0.00002 0.00008 1.89682 D1 3.03085 -0.00001 -0.00039 0.00052 0.00012 3.03097 D2 -1.01555 0.00001 -0.00013 0.00013 0.00000 -1.01555 D3 0.93858 -0.00002 -0.00029 0.00013 -0.00016 0.93842 D4 0.92578 -0.00001 -0.00054 0.00069 0.00015 0.92592 D5 -3.12062 0.00001 -0.00028 0.00030 0.00002 -3.12060 D6 -1.16649 -0.00002 -0.00044 0.00029 -0.00014 -1.16663 D7 -1.16609 0.00000 -0.00038 0.00060 0.00022 -1.16587 D8 1.07070 0.00002 -0.00012 0.00021 0.00009 1.07079 D9 3.02483 -0.00001 -0.00028 0.00020 -0.00007 3.02476 D10 -1.12989 -0.00001 0.00198 -0.00003 0.00195 -1.12794 D11 0.87106 0.00000 0.00197 0.00007 0.00204 0.87310 D12 2.98273 0.00002 0.00238 0.00007 0.00245 2.98518 D13 2.94120 0.00003 0.00187 0.00063 0.00249 2.94370 D14 -1.34103 0.00004 0.00186 0.00072 0.00258 -1.33845 D15 0.77064 0.00006 0.00226 0.00072 0.00299 0.77363 D16 0.93794 -0.00001 0.00181 0.00018 0.00199 0.93992 D17 2.93889 0.00000 0.00180 0.00027 0.00207 2.94096 D18 -1.23263 0.00002 0.00221 0.00027 0.00248 -1.23015 D19 0.86041 -0.00001 -0.00066 0.00008 -0.00058 0.85983 D20 -1.22559 -0.00001 -0.00072 0.00018 -0.00054 -1.22613 D21 2.96339 -0.00003 -0.00073 -0.00003 -0.00076 2.96263 D22 3.06143 -0.00001 -0.00044 -0.00043 -0.00088 3.06055 D23 0.97543 -0.00001 -0.00050 -0.00033 -0.00083 0.97460 D24 -1.11877 -0.00002 -0.00051 -0.00054 -0.00105 -1.11983 D25 -1.14638 0.00002 -0.00042 0.00012 -0.00030 -1.14668 D26 3.05081 0.00003 -0.00048 0.00022 -0.00026 3.05055 D27 0.95661 0.00001 -0.00049 0.00002 -0.00048 0.95613 D28 1.05721 0.00001 -0.00221 0.00007 -0.00213 1.05508 D29 -1.04100 -0.00001 -0.00220 0.00000 -0.00220 -1.04320 D30 3.11479 -0.00007 -0.00238 -0.00031 -0.00269 3.11209 D31 -0.96999 -0.00001 -0.00156 -0.00133 -0.00289 -0.97289 D32 1.16525 -0.00006 -0.00163 -0.00183 -0.00345 1.16180 D33 -2.99623 -0.00006 -0.00146 -0.00177 -0.00323 -2.99946 D34 -3.13504 0.00003 -0.00115 -0.00118 -0.00233 -3.13737 D35 -0.99980 -0.00002 -0.00121 -0.00168 -0.00289 -1.00268 D36 1.12191 -0.00001 -0.00104 -0.00162 -0.00266 1.11925 D37 1.14108 0.00003 -0.00100 -0.00133 -0.00233 1.13875 D38 -3.00686 -0.00001 -0.00107 -0.00182 -0.00289 -3.00975 D39 -0.88515 -0.00001 -0.00090 -0.00177 -0.00267 -0.88782 D40 -1.14428 0.00004 0.00080 -0.00037 0.00043 -1.14385 D41 3.05053 0.00004 0.00075 -0.00038 0.00037 3.05091 D42 0.95513 0.00003 0.00069 -0.00034 0.00035 0.95548 D43 0.99211 0.00001 0.00067 -0.00054 0.00013 0.99224 D44 -1.09626 0.00000 0.00062 -0.00054 0.00007 -1.09619 D45 3.09152 0.00000 0.00056 -0.00051 0.00005 3.09157 D46 3.08114 -0.00002 0.00045 -0.00054 -0.00009 3.08105 D47 0.99277 -0.00003 0.00040 -0.00055 -0.00015 0.99262 D48 -1.10263 -0.00003 0.00034 -0.00051 -0.00017 -1.10280 D49 -3.02830 0.00006 0.00038 -0.00086 -0.00048 -3.02878 D50 1.22352 -0.00004 0.00039 -0.00134 -0.00095 1.22257 D51 -0.86866 -0.00005 0.00045 -0.00102 -0.00057 -0.86923 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006546 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-9.581455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.084751 -0.645966 -0.389093 2 6 0 2.120233 -0.843167 -0.856030 3 1 0 2.079404 -0.324853 -1.811955 4 1 0 2.033952 -1.914386 -1.034979 5 6 0 0.988437 -0.385989 0.049854 6 6 0 -0.352789 -0.517250 -0.666639 7 1 0 -0.355372 0.169153 -1.514985 8 1 0 -0.397969 -1.526170 -1.080319 9 6 0 -1.626812 -0.306251 0.142396 10 1 0 -1.626252 -0.991341 0.998698 11 6 0 -1.820329 1.114341 0.646196 12 1 0 -1.054218 1.388051 1.369941 13 1 0 -2.791938 1.212460 1.135255 14 1 0 -1.773967 1.821128 -0.182522 15 6 0 1.041902 -1.074667 1.402013 16 1 0 2.045362 -1.013553 1.821210 17 1 0 0.778155 -2.125517 1.287137 18 1 0 0.348090 -0.621392 2.108125 19 8 0 1.238639 1.034862 0.396417 20 8 0 1.272100 1.820366 -0.634684 21 8 0 -2.677323 -0.681986 -0.741723 22 1 0 -3.515386 -0.476339 -0.327038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089594 0.000000 3 H 1.771546 1.088168 0.000000 4 H 1.769247 1.089485 1.769851 0.000000 5 C 2.157498 1.520065 2.158768 2.146151 0.000000 6 C 3.451128 2.501585 2.695242 2.790018 1.526263 7 H 3.710324 2.754566 2.502073 3.206308 2.136054 8 H 3.658127 2.618805 2.848830 2.463130 2.121185 9 C 4.753600 3.914776 4.189972 4.168154 2.618100 10 H 4.923291 4.183075 4.698495 4.287768 2.846639 11 C 5.313221 4.649360 4.829255 5.182183 3.239719 12 H 4.935838 4.473300 4.783104 5.121184 3.010363 13 H 6.349241 5.685089 5.897402 6.146243 4.245511 14 H 5.453107 4.766222 4.701995 5.401944 3.543478 15 C 2.750468 2.512995 3.459512 2.761924 1.518378 16 H 2.469998 2.683701 3.698021 2.994904 2.156069 17 H 3.212352 2.835271 3.813137 2.648364 2.145005 18 H 3.704863 3.460619 4.295627 3.793820 2.168395 19 O 2.617316 2.423391 2.726283 3.373349 1.483753 20 O 3.070637 2.804055 2.576756 3.832626 2.327457 21 O 5.772967 4.801623 4.888700 4.878619 3.761914 22 H 6.602608 5.672265 5.790475 5.776186 4.520468 6 7 8 9 10 6 C 0.000000 7 H 1.091259 0.000000 8 H 1.091372 1.750677 0.000000 9 C 1.523874 2.142307 2.119738 0.000000 10 H 2.149376 3.046388 2.473264 1.096632 0.000000 11 C 2.557205 2.776721 3.460674 1.519653 2.143786 12 H 2.875731 3.208877 3.863563 2.169191 2.475187 13 H 3.491155 3.748215 4.259102 2.156333 2.496840 14 H 2.778872 2.552820 3.728782 2.157074 3.054027 15 C 2.556403 3.465305 2.905005 3.049448 2.699750 16 H 3.490965 4.276975 3.827730 4.099214 3.762681 17 H 2.771786 3.795034 2.710596 3.225528 2.674084 18 H 2.863807 3.774486 3.397264 2.804219 2.294715 19 O 2.464099 2.635106 3.379071 3.173944 3.560314 20 O 2.847057 2.479940 3.766567 3.678321 4.355924 21 O 2.331573 2.591105 2.454129 1.423522 2.056578 22 H 3.181041 3.437087 3.374591 1.953461 2.364663 11 12 13 14 15 11 C 0.000000 12 H 1.088876 0.000000 13 H 1.092167 1.762266 0.000000 14 H 1.090170 1.765145 1.772929 0.000000 15 C 3.681764 3.234150 4.472185 4.338836 0.000000 16 H 4.566417 3.946992 5.368905 5.161166 1.089217 17 H 4.202334 3.963535 4.889859 4.924351 1.089516 18 H 3.138798 2.559149 3.764209 3.964353 1.088773 19 O 3.070178 2.515886 4.101581 3.166888 2.345216 20 O 3.420855 3.101157 4.474220 3.079445 3.547159 21 O 2.426427 3.373225 2.669290 2.719253 4.310735 22 H 2.520052 3.523213 2.348131 2.886482 4.910854 16 17 18 19 20 16 H 0.000000 17 H 1.768477 0.000000 18 H 1.765458 1.766740 0.000000 19 O 2.622373 3.315633 2.542871 0.000000 20 O 3.828896 4.416715 3.786684 1.296652 0.000000 21 O 5.383522 4.259152 4.156733 4.424668 4.676662 22 H 5.985440 4.874407 4.569191 5.040622 5.318790 21 22 21 O 0.000000 22 H 0.957395 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.087804 -0.667235 -0.358921 2 6 0 2.124820 -0.855494 -0.832666 3 1 0 2.092969 -0.331372 -1.785762 4 1 0 2.032735 -1.925075 -1.018393 5 6 0 0.990640 -0.396312 0.069213 6 6 0 -0.347139 -0.514753 -0.655907 7 1 0 -0.340304 0.176578 -1.500218 8 1 0 -0.396338 -1.520937 -1.075749 9 6 0 -1.624546 -0.300261 0.146848 10 1 0 -1.633442 -0.990313 0.999110 11 6 0 -1.811929 1.118592 0.657816 12 1 0 -1.048373 1.383142 1.387643 13 1 0 -2.785764 1.220123 1.141723 14 1 0 -1.756136 1.829878 -0.166460 15 6 0 1.031690 -1.093180 1.417605 16 1 0 2.033024 -1.040976 1.843043 17 1 0 0.761896 -2.141622 1.295026 18 1 0 0.336634 -0.639560 2.122270 19 8 0 1.247891 1.020855 0.425560 20 8 0 1.292485 1.812116 -0.600707 21 8 0 -2.672196 -0.664065 -0.745615 22 1 0 -3.511362 -0.455438 -0.334666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706908 1.1205715 0.9933204 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5953288870 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5797322025 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000204 -0.000003 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049698488 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014731 -0.000001948 -0.000007843 2 6 0.000021978 -0.000020627 -0.000018576 3 1 0.000000226 -0.000007832 0.000014920 4 1 -0.000000609 0.000022774 0.000007365 5 6 0.000005626 0.000103211 0.000023504 6 6 -0.000005595 -0.000023115 -0.000007654 7 1 -0.000011027 -0.000011719 0.000023666 8 1 0.000005741 0.000012954 0.000010849 9 6 -0.000020713 -0.000011544 -0.000033304 10 1 0.000008647 0.000008538 -0.000010019 11 6 0.000005441 0.000028917 0.000009106 12 1 -0.000019032 -0.000002888 -0.000013238 13 1 0.000014286 0.000001325 -0.000010129 14 1 -0.000005685 -0.000010042 0.000015192 15 6 -0.000007833 -0.000024962 0.000015703 16 1 -0.000016070 0.000001002 -0.000003243 17 1 0.000006699 0.000019500 0.000005234 18 1 0.000011470 -0.000009021 -0.000006515 19 8 -0.000009487 -0.000113298 -0.000006210 20 8 0.000003574 0.000035256 -0.000029530 21 8 -0.000016117 0.000031928 0.000037313 22 1 0.000043211 -0.000028409 -0.000016592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113298 RMS 0.000025256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083434 RMS 0.000014003 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.30D-07 DEPred=-9.58D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 1.22D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00329 0.00361 0.00375 0.00408 0.00523 Eigenvalues --- 0.00849 0.01106 0.03288 0.03650 0.04232 Eigenvalues --- 0.04716 0.05071 0.05547 0.05560 0.05600 Eigenvalues --- 0.05648 0.05714 0.05742 0.06062 0.07699 Eigenvalues --- 0.08009 0.09222 0.12891 0.15609 0.15947 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16101 0.16219 0.16922 0.16944 Eigenvalues --- 0.17651 0.21680 0.24269 0.25670 0.27510 Eigenvalues --- 0.29288 0.29594 0.29851 0.31097 0.33171 Eigenvalues --- 0.33629 0.33912 0.34033 0.34116 0.34160 Eigenvalues --- 0.34182 0.34195 0.34235 0.34346 0.34497 Eigenvalues --- 0.34548 0.36180 0.38848 0.52106 0.54440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.44224658D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96104 0.01272 0.01818 0.00678 0.00129 Iteration 1 RMS(Cart)= 0.00056493 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 -0.00002 -0.00001 -0.00003 -0.00005 2.05899 R2 2.05634 -0.00002 -0.00001 -0.00004 -0.00005 2.05629 R3 2.05883 -0.00002 -0.00001 -0.00007 -0.00008 2.05875 R4 2.87251 0.00001 -0.00002 0.00005 0.00004 2.87254 R5 2.88422 0.00000 0.00000 0.00001 0.00000 2.88422 R6 2.86932 0.00002 0.00000 0.00004 0.00004 2.86935 R7 2.80389 -0.00008 0.00002 -0.00039 -0.00036 2.80353 R8 2.06218 -0.00003 -0.00001 -0.00006 -0.00008 2.06210 R9 2.06239 -0.00002 -0.00001 -0.00004 -0.00006 2.06234 R10 2.87970 -0.00002 -0.00002 -0.00004 -0.00005 2.87965 R11 2.07233 -0.00001 -0.00001 -0.00002 -0.00004 2.07230 R12 2.87173 0.00002 -0.00001 0.00005 0.00005 2.87178 R13 2.69007 -0.00003 0.00001 -0.00017 -0.00016 2.68991 R14 2.05768 -0.00002 -0.00001 -0.00005 -0.00006 2.05761 R15 2.06390 -0.00002 -0.00001 -0.00003 -0.00005 2.06385 R16 2.06012 -0.00002 -0.00001 -0.00005 -0.00006 2.06006 R17 2.05832 -0.00002 -0.00001 -0.00004 -0.00005 2.05827 R18 2.05889 -0.00002 -0.00001 -0.00005 -0.00006 2.05883 R19 2.05748 -0.00002 -0.00001 -0.00004 -0.00005 2.05743 R20 2.45032 0.00004 -0.00004 0.00011 0.00007 2.45038 R21 1.80921 -0.00005 -0.00002 -0.00008 -0.00010 1.80911 A1 1.90019 0.00000 0.00000 0.00000 0.00000 1.90019 A2 1.89488 0.00000 -0.00001 0.00003 0.00003 1.89491 A3 1.92760 0.00000 0.00001 -0.00002 0.00000 1.92759 A4 1.89766 0.00000 -0.00001 0.00004 0.00003 1.89769 A5 1.93086 0.00000 0.00000 -0.00003 -0.00003 1.93083 A6 1.91202 0.00000 -0.00001 -0.00002 -0.00003 1.91199 A7 1.92695 0.00000 0.00001 -0.00006 -0.00006 1.92689 A8 1.94774 0.00000 0.00001 -0.00011 -0.00010 1.94763 A9 1.87722 -0.00001 -0.00001 0.00003 0.00001 1.87724 A10 1.99324 -0.00001 0.00001 -0.00009 -0.00008 1.99315 A11 1.91791 0.00001 -0.00001 0.00014 0.00014 1.91805 A12 1.79301 0.00001 0.00000 0.00012 0.00012 1.79313 A13 1.88907 0.00001 -0.00001 0.00007 0.00007 1.88914 A14 1.86902 -0.00001 0.00001 -0.00008 -0.00008 1.86894 A15 2.06411 0.00002 0.00002 0.00004 0.00006 2.06416 A16 1.86159 0.00000 -0.00001 0.00006 0.00005 1.86164 A17 1.90039 -0.00002 -0.00001 -0.00011 -0.00011 1.90027 A18 1.86986 0.00000 -0.00001 0.00003 0.00002 1.86989 A19 1.90459 -0.00001 -0.00001 -0.00012 -0.00013 1.90446 A20 1.99534 0.00002 0.00001 0.00003 0.00005 1.99539 A21 1.82419 -0.00001 0.00001 0.00002 0.00003 1.82422 A22 1.90201 0.00000 0.00001 -0.00004 -0.00002 1.90199 A23 1.89700 0.00000 -0.00002 0.00004 0.00002 1.89702 A24 1.93764 0.00000 0.00000 0.00006 0.00006 1.93770 A25 1.94523 0.00000 0.00000 0.00003 0.00003 1.94525 A26 1.92380 0.00000 0.00001 -0.00004 -0.00003 1.92378 A27 1.92691 0.00000 -0.00001 0.00005 0.00004 1.92695 A28 1.88147 0.00000 -0.00001 0.00000 -0.00001 1.88146 A29 1.88849 0.00000 0.00000 0.00001 0.00001 1.88850 A30 1.89651 0.00000 0.00000 -0.00004 -0.00004 1.89647 A31 1.92807 0.00000 0.00001 -0.00002 -0.00001 1.92806 A32 1.91245 0.00000 0.00001 -0.00001 0.00000 1.91245 A33 1.94580 0.00001 -0.00001 0.00007 0.00006 1.94586 A34 1.89411 0.00000 0.00000 -0.00001 -0.00001 1.89410 A35 1.89032 0.00000 0.00000 -0.00003 -0.00003 1.89029 A36 1.89195 0.00000 -0.00001 0.00000 0.00000 1.89195 A37 1.98092 0.00003 0.00004 0.00009 0.00014 1.98106 A38 1.89682 0.00000 0.00001 0.00004 0.00005 1.89687 D1 3.03097 0.00001 -0.00003 0.00008 0.00005 3.03102 D2 -1.01555 -0.00001 -0.00001 -0.00018 -0.00019 -1.01574 D3 0.93842 0.00000 -0.00002 -0.00007 -0.00009 0.93833 D4 0.92592 0.00001 -0.00004 0.00011 0.00007 0.92599 D5 -3.12060 -0.00001 -0.00003 -0.00015 -0.00017 -3.12077 D6 -1.16663 0.00000 -0.00003 -0.00004 -0.00008 -1.16670 D7 -1.16587 0.00001 -0.00003 0.00010 0.00006 -1.16581 D8 1.07079 -0.00001 -0.00002 -0.00016 -0.00017 1.07061 D9 3.02476 0.00000 -0.00002 -0.00006 -0.00008 3.02468 D10 -1.12794 0.00000 0.00001 0.00015 0.00016 -1.12777 D11 0.87310 0.00000 0.00000 0.00021 0.00021 0.87332 D12 2.98518 0.00000 0.00001 0.00021 0.00022 2.98540 D13 2.94370 0.00000 -0.00001 0.00043 0.00042 2.94412 D14 -1.33845 0.00000 -0.00002 0.00049 0.00047 -1.33798 D15 0.77363 0.00001 -0.00001 0.00048 0.00048 0.77410 D16 0.93992 0.00000 0.00000 0.00024 0.00023 0.94015 D17 2.94096 0.00000 -0.00001 0.00030 0.00028 2.94124 D18 -1.23015 0.00000 0.00000 0.00029 0.00029 -1.22986 D19 0.85983 0.00000 -0.00004 0.00033 0.00029 0.86012 D20 -1.22613 0.00000 -0.00004 0.00036 0.00031 -1.22582 D21 2.96263 0.00000 -0.00004 0.00032 0.00028 2.96291 D22 3.06055 0.00000 -0.00002 0.00007 0.00006 3.06061 D23 0.97460 0.00000 -0.00002 0.00010 0.00008 0.97468 D24 -1.11983 0.00000 -0.00002 0.00006 0.00004 -1.11978 D25 -1.14668 0.00000 -0.00002 0.00028 0.00025 -1.14643 D26 3.05055 0.00000 -0.00003 0.00031 0.00028 3.05083 D27 0.95613 0.00000 -0.00003 0.00027 0.00024 0.95637 D28 1.05508 0.00000 -0.00009 0.00018 0.00009 1.05517 D29 -1.04320 0.00000 -0.00009 0.00016 0.00007 -1.04313 D30 3.11209 0.00000 -0.00009 0.00012 0.00003 3.11212 D31 -0.97289 0.00000 -0.00003 0.00060 0.00057 -0.97232 D32 1.16180 0.00001 -0.00001 0.00048 0.00047 1.16227 D33 -2.99946 0.00001 0.00000 0.00059 0.00059 -2.99887 D34 -3.13737 0.00000 -0.00003 0.00057 0.00053 -3.13683 D35 -1.00268 0.00000 -0.00001 0.00045 0.00044 -1.00224 D36 1.11925 0.00000 0.00000 0.00056 0.00056 1.11981 D37 1.13875 0.00000 -0.00001 0.00053 0.00052 1.13927 D38 -3.00975 0.00000 0.00000 0.00042 0.00042 -3.00932 D39 -0.88782 0.00000 0.00001 0.00053 0.00054 -0.88727 D40 -1.14385 0.00000 0.00003 -0.00009 -0.00007 -1.14391 D41 3.05091 0.00000 0.00002 -0.00008 -0.00005 3.05085 D42 0.95548 0.00000 0.00002 -0.00003 -0.00001 0.95548 D43 0.99224 0.00000 0.00003 -0.00025 -0.00022 0.99202 D44 -1.09619 0.00000 0.00003 -0.00024 -0.00021 -1.09640 D45 3.09157 0.00000 0.00002 -0.00019 -0.00016 3.09141 D46 3.08105 0.00000 0.00001 -0.00018 -0.00017 3.08088 D47 0.99262 0.00000 0.00001 -0.00017 -0.00016 0.99246 D48 -1.10280 0.00000 0.00000 -0.00012 -0.00011 -1.10292 D49 -3.02878 -0.00002 0.00005 -0.00108 -0.00104 -3.02982 D50 1.22257 0.00000 0.00007 -0.00098 -0.00091 1.22166 D51 -0.86923 0.00000 0.00007 -0.00100 -0.00093 -0.87016 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002246 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-6.652476D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.084744 -0.646019 -0.389187 2 6 0 2.120200 -0.843074 -0.856075 3 1 0 2.079316 -0.324580 -1.811869 4 1 0 2.033809 -1.914216 -1.035189 5 6 0 0.988488 -0.385971 0.049984 6 6 0 -0.352768 -0.517122 -0.666477 7 1 0 -0.355374 0.169220 -1.514819 8 1 0 -0.397994 -1.526052 -1.080052 9 6 0 -1.626774 -0.305937 0.142482 10 1 0 -1.625918 -0.990603 0.999098 11 6 0 -1.820544 1.114863 0.645673 12 1 0 -1.054544 1.389027 1.369315 13 1 0 -2.792167 1.213002 1.134641 14 1 0 -1.774327 1.821309 -0.183303 15 6 0 1.041987 -1.075167 1.401900 16 1 0 2.045405 -1.014089 1.821136 17 1 0 0.778400 -2.125981 1.286615 18 1 0 0.348140 -0.622289 2.108189 19 8 0 1.238826 1.034583 0.396841 20 8 0 1.272256 1.820511 -0.633982 21 8 0 -2.677211 -0.682355 -0.741298 22 1 0 -3.515281 -0.477527 -0.326347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089569 0.000000 3 H 1.771505 1.088141 0.000000 4 H 1.769211 1.089445 1.769815 0.000000 5 C 2.157495 1.520084 2.158743 2.146119 0.000000 6 C 3.451086 2.501552 2.695187 2.789905 1.526265 7 H 3.710266 2.754478 2.501958 3.206080 2.136074 8 H 3.658035 2.618764 2.848887 2.462997 2.121108 9 C 4.753602 3.914773 4.189862 4.168134 2.618121 10 H 4.923049 4.182921 4.698285 4.287772 2.846316 11 C 5.313519 4.649540 4.829122 5.182340 3.240063 12 H 4.936339 4.473659 4.783038 5.121618 3.010852 13 H 6.349495 5.685221 5.897239 6.146356 4.245768 14 H 5.453500 4.766434 4.701875 5.402014 3.543960 15 C 2.750458 2.512938 3.459443 2.761723 1.518397 16 H 2.470066 2.683709 3.698012 2.994821 2.156058 17 H 3.212137 2.835030 3.812877 2.647956 2.145000 18 H 3.704922 3.460607 4.295632 3.793597 2.168432 19 O 2.617189 2.423265 2.726197 3.373147 1.483562 20 O 3.070636 2.804107 2.576854 3.832638 2.327423 21 O 5.772818 4.801474 4.888627 4.878275 3.761824 22 H 6.602475 5.672114 5.790483 5.775720 4.520392 6 7 8 9 10 6 C 0.000000 7 H 1.091219 0.000000 8 H 1.091343 1.750653 0.000000 9 C 1.523846 2.142168 2.119710 0.000000 10 H 2.149240 3.046186 2.473331 1.096612 0.000000 11 C 2.557240 2.776452 3.460666 1.519678 2.143776 12 H 2.875820 3.208581 3.863695 2.169209 2.475109 13 H 3.491134 3.747943 4.259031 2.156315 2.496875 14 H 2.778947 2.552598 3.728710 2.157101 3.054005 15 C 2.556352 3.465309 2.904639 3.049612 2.699466 16 H 3.490906 4.276980 3.827427 4.099300 3.762301 17 H 2.771739 3.794921 2.710154 3.225905 2.674414 18 H 2.863756 3.774600 3.396820 2.804348 2.294045 19 O 2.464063 2.635294 3.378942 3.173856 3.559614 20 O 2.847155 2.480286 3.766723 3.678187 4.355310 21 O 2.331509 2.591224 2.453856 1.423438 2.056506 22 H 3.180998 3.437406 3.374160 1.953382 2.364265 11 12 13 14 15 11 C 0.000000 12 H 1.088843 0.000000 13 H 1.092141 1.762211 0.000000 14 H 1.090139 1.765100 1.772855 0.000000 15 C 3.682689 3.235546 4.473017 4.339823 0.000000 16 H 4.567244 3.948265 5.369666 5.162132 1.089191 17 H 4.203378 3.965073 4.890894 4.925258 1.089485 18 H 3.140038 2.561025 3.765317 3.965724 1.088746 19 O 3.070522 2.516124 4.101839 3.167743 2.345194 20 O 3.420653 3.100544 4.473995 3.079737 3.547223 21 O 2.426429 3.373182 2.669221 2.719355 4.310456 22 H 2.520449 3.523424 2.348461 2.887219 4.910469 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.765394 1.766691 0.000000 19 O 2.622259 3.315547 2.543080 0.000000 20 O 3.828880 4.416716 3.786920 1.296687 0.000000 21 O 5.383235 4.258842 4.156433 4.424769 4.676981 22 H 5.985049 4.873884 4.568801 5.040934 5.319411 21 22 21 O 0.000000 22 H 0.957341 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.087777 -0.667153 -0.359211 2 6 0 2.124760 -0.855343 -0.832860 3 1 0 2.092796 -0.331103 -1.785856 4 1 0 2.032610 -1.924861 -1.018680 5 6 0 0.990672 -0.396234 0.069205 6 6 0 -0.347156 -0.514675 -0.655827 7 1 0 -0.340407 0.176542 -1.500179 8 1 0 -0.396369 -1.520897 -1.075499 9 6 0 -1.624526 -0.300006 0.146886 10 1 0 -1.633062 -0.989584 0.999510 11 6 0 -1.812206 1.119084 0.657160 12 1 0 -1.048745 1.384171 1.386841 13 1 0 -2.786043 1.220620 1.141004 14 1 0 -1.756622 1.829981 -0.167424 15 6 0 1.031836 -1.093530 1.417394 16 1 0 2.033141 -1.041287 1.842832 17 1 0 0.762250 -2.141955 1.294485 18 1 0 0.336745 -0.640296 2.122230 19 8 0 1.248001 1.020670 0.425745 20 8 0 1.292491 1.812289 -0.600294 21 8 0 -2.672123 -0.664602 -0.745183 22 1 0 -3.511298 -0.456810 -0.333954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706767 1.1206259 0.9932218 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5962091411 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5806134918 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000006 -0.000016 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049698565 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001102 0.000000135 -0.000000093 2 6 0.000006205 -0.000008223 -0.000009562 3 1 0.000001675 -0.000000754 -0.000002157 4 1 0.000000897 -0.000001866 0.000000009 5 6 0.000006120 0.000046333 -0.000002310 6 6 -0.000002801 -0.000003101 -0.000003690 7 1 0.000001423 0.000000332 -0.000003831 8 1 -0.000001110 -0.000001807 0.000003532 9 6 0.000010750 -0.000011318 0.000014084 10 1 -0.000001960 0.000002586 0.000005689 11 6 0.000001581 0.000004968 0.000000122 12 1 0.000001665 -0.000002927 0.000000456 13 1 -0.000000297 0.000001638 -0.000002265 14 1 -0.000002918 -0.000000190 -0.000003463 15 6 -0.000003421 -0.000001600 0.000008052 16 1 0.000001157 0.000001655 0.000001718 17 1 -0.000000170 0.000001958 0.000000148 18 1 -0.000001692 0.000003641 0.000002426 19 8 -0.000007207 -0.000036996 0.000023349 20 8 -0.000000856 0.000004303 -0.000021035 21 8 -0.000003136 0.000012698 -0.000017174 22 1 -0.000004805 -0.000011465 0.000005996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046333 RMS 0.000009703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031485 RMS 0.000005094 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.72D-08 DEPred=-6.65D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.71D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 -1 1 0 Eigenvalues --- 0.00339 0.00369 0.00380 0.00430 0.00535 Eigenvalues --- 0.00774 0.00849 0.03324 0.03587 0.04242 Eigenvalues --- 0.04715 0.05083 0.05543 0.05560 0.05600 Eigenvalues --- 0.05643 0.05717 0.05743 0.06114 0.07840 Eigenvalues --- 0.08093 0.09227 0.13130 0.15503 0.15928 Eigenvalues --- 0.15978 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16069 0.16107 0.16287 0.16938 0.17061 Eigenvalues --- 0.17602 0.21646 0.23189 0.25703 0.27722 Eigenvalues --- 0.29405 0.29674 0.29835 0.31223 0.33499 Eigenvalues --- 0.33703 0.33981 0.34094 0.34120 0.34162 Eigenvalues --- 0.34190 0.34218 0.34253 0.34339 0.34489 Eigenvalues --- 0.34605 0.36897 0.39924 0.51789 0.54734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18352 -0.06502 -0.06940 -0.03741 -0.01169 Iteration 1 RMS(Cart)= 0.00032423 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00001 -0.00002 -0.00001 2.05898 R2 2.05629 0.00000 0.00000 0.00000 -0.00001 2.05628 R3 2.05875 0.00000 0.00000 -0.00001 -0.00002 2.05873 R4 2.87254 0.00002 0.00001 0.00008 0.00009 2.87264 R5 2.88422 0.00000 0.00001 0.00002 0.00002 2.88425 R6 2.86935 0.00001 -0.00001 0.00007 0.00005 2.86941 R7 2.80353 -0.00003 -0.00013 -0.00015 -0.00028 2.80325 R8 2.06210 0.00000 0.00000 -0.00001 -0.00001 2.06209 R9 2.06234 0.00000 0.00000 -0.00001 -0.00002 2.06232 R10 2.87965 0.00000 0.00002 -0.00002 0.00000 2.87965 R11 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R12 2.87178 0.00000 0.00000 0.00004 0.00003 2.87181 R13 2.68991 0.00001 -0.00007 0.00003 -0.00004 2.68987 R14 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05761 R15 2.06385 0.00000 0.00001 -0.00002 -0.00001 2.06384 R16 2.06006 0.00000 0.00000 -0.00001 -0.00001 2.06005 R17 2.05827 0.00000 0.00001 -0.00001 0.00000 2.05827 R18 2.05883 0.00000 0.00000 -0.00002 -0.00002 2.05881 R19 2.05743 0.00000 0.00000 0.00000 0.00000 2.05743 R20 2.45038 0.00002 0.00009 -0.00001 0.00008 2.45046 R21 1.80911 0.00000 0.00001 -0.00002 -0.00001 1.80910 A1 1.90019 0.00000 0.00001 -0.00002 -0.00001 1.90018 A2 1.89491 0.00000 0.00002 -0.00001 0.00001 1.89492 A3 1.92759 0.00000 -0.00002 0.00000 -0.00002 1.92758 A4 1.89769 0.00000 0.00003 -0.00002 0.00001 1.89770 A5 1.93083 0.00000 -0.00003 0.00003 0.00000 1.93083 A6 1.91199 0.00000 0.00000 0.00001 0.00001 1.91200 A7 1.92689 0.00000 -0.00003 -0.00001 -0.00003 1.92686 A8 1.94763 0.00001 -0.00006 0.00004 -0.00002 1.94761 A9 1.87724 0.00000 0.00001 0.00006 0.00007 1.87731 A10 1.99315 0.00000 -0.00002 -0.00007 -0.00008 1.99307 A11 1.91805 0.00000 0.00006 0.00001 0.00008 1.91813 A12 1.79313 0.00000 0.00003 -0.00002 0.00001 1.79314 A13 1.88914 0.00000 0.00001 0.00001 0.00002 1.88915 A14 1.86894 0.00000 -0.00002 0.00001 -0.00001 1.86893 A15 2.06416 0.00000 0.00000 -0.00002 -0.00002 2.06415 A16 1.86164 0.00000 0.00003 0.00000 0.00004 1.86167 A17 1.90027 0.00000 -0.00001 0.00001 0.00000 1.90027 A18 1.86989 0.00000 0.00000 -0.00002 -0.00002 1.86987 A19 1.90446 0.00000 0.00001 -0.00003 -0.00002 1.90444 A20 1.99539 0.00000 -0.00002 -0.00001 -0.00003 1.99536 A21 1.82422 0.00000 0.00002 -0.00002 0.00000 1.82422 A22 1.90199 0.00000 -0.00005 0.00001 -0.00004 1.90195 A23 1.89702 0.00000 0.00003 0.00004 0.00007 1.89709 A24 1.93770 0.00000 0.00001 0.00001 0.00003 1.93772 A25 1.94525 -0.00001 -0.00001 -0.00002 -0.00003 1.94523 A26 1.92378 0.00000 -0.00003 0.00003 -0.00001 1.92377 A27 1.92695 0.00000 0.00002 0.00000 0.00002 1.92697 A28 1.88146 0.00000 0.00002 -0.00001 0.00001 1.88147 A29 1.88850 0.00000 0.00001 0.00002 0.00003 1.88853 A30 1.89647 0.00000 0.00000 -0.00003 -0.00003 1.89643 A31 1.92806 0.00000 -0.00003 0.00003 0.00000 1.92806 A32 1.91245 0.00000 -0.00002 0.00000 -0.00002 1.91244 A33 1.94586 0.00000 0.00002 0.00000 0.00002 1.94588 A34 1.89410 0.00000 0.00001 0.00000 0.00000 1.89410 A35 1.89029 0.00000 -0.00001 -0.00001 -0.00002 1.89027 A36 1.89195 0.00000 0.00002 -0.00001 0.00001 1.89196 A37 1.98106 -0.00002 -0.00003 0.00000 -0.00003 1.98102 A38 1.89687 0.00000 -0.00001 0.00006 0.00006 1.89693 D1 3.03102 0.00000 0.00009 -0.00001 0.00008 3.03111 D2 -1.01574 0.00000 0.00000 -0.00007 -0.00007 -1.01581 D3 0.93833 0.00000 0.00002 -0.00005 -0.00003 0.93829 D4 0.92599 0.00000 0.00012 -0.00001 0.00011 0.92610 D5 -3.12077 0.00000 0.00003 -0.00008 -0.00005 -3.12082 D6 -1.16670 0.00000 0.00005 -0.00005 -0.00001 -1.16671 D7 -1.16581 0.00000 0.00010 -0.00001 0.00009 -1.16572 D8 1.07061 0.00000 0.00001 -0.00008 -0.00007 1.07055 D9 3.02468 0.00000 0.00003 -0.00006 -0.00003 3.02465 D10 -1.12777 0.00000 -0.00002 -0.00022 -0.00024 -1.12801 D11 0.87332 0.00000 0.00001 -0.00020 -0.00019 0.87312 D12 2.98540 0.00000 -0.00001 -0.00023 -0.00024 2.98516 D13 2.94412 0.00000 0.00010 -0.00021 -0.00011 2.94401 D14 -1.33798 0.00000 0.00013 -0.00019 -0.00007 -1.33805 D15 0.77410 -0.00001 0.00010 -0.00022 -0.00011 0.77399 D16 0.94015 0.00000 0.00002 -0.00015 -0.00012 0.94003 D17 2.94124 0.00000 0.00005 -0.00013 -0.00008 2.94116 D18 -1.22986 0.00000 0.00003 -0.00015 -0.00012 -1.22998 D19 0.86012 0.00000 0.00007 0.00004 0.00011 0.86023 D20 -1.22582 0.00000 0.00009 0.00003 0.00012 -1.22570 D21 2.96291 0.00000 0.00006 0.00004 0.00010 2.96302 D22 3.06061 0.00000 -0.00002 0.00000 -0.00002 3.06059 D23 0.97468 0.00000 -0.00001 -0.00001 -0.00002 0.97466 D24 -1.11978 0.00000 -0.00004 0.00000 -0.00003 -1.11981 D25 -1.14643 0.00000 0.00007 -0.00003 0.00003 -1.14639 D26 3.05083 0.00000 0.00008 -0.00004 0.00004 3.05087 D27 0.95637 0.00000 0.00005 -0.00003 0.00002 0.95639 D28 1.05517 0.00000 0.00006 -0.00012 -0.00006 1.05511 D29 -1.04313 0.00000 0.00005 -0.00015 -0.00011 -1.04324 D30 3.11212 0.00000 0.00002 -0.00007 -0.00005 3.11207 D31 -0.97232 0.00000 0.00003 -0.00039 -0.00036 -0.97268 D32 1.16227 0.00000 -0.00003 -0.00041 -0.00045 1.16182 D33 -2.99887 0.00000 -0.00002 -0.00041 -0.00043 -2.99930 D34 -3.13683 0.00000 0.00003 -0.00040 -0.00036 -3.13720 D35 -1.00224 0.00000 -0.00003 -0.00042 -0.00045 -1.00270 D36 1.11981 0.00000 -0.00002 -0.00042 -0.00044 1.11937 D37 1.13927 0.00000 0.00000 -0.00040 -0.00040 1.13888 D38 -3.00932 0.00000 -0.00007 -0.00042 -0.00049 -3.00981 D39 -0.88727 0.00000 -0.00005 -0.00042 -0.00047 -0.88775 D40 -1.14391 0.00000 -0.00006 0.00001 -0.00005 -1.14396 D41 3.05085 0.00000 -0.00006 0.00002 -0.00004 3.05081 D42 0.95548 0.00000 -0.00004 0.00004 -0.00001 0.95547 D43 0.99202 0.00000 -0.00010 -0.00003 -0.00012 0.99189 D44 -1.09640 0.00000 -0.00009 -0.00002 -0.00012 -1.09652 D45 3.09141 0.00000 -0.00008 -0.00001 -0.00009 3.09132 D46 3.08088 0.00000 -0.00008 0.00004 -0.00004 3.08083 D47 0.99246 0.00000 -0.00008 0.00004 -0.00004 0.99242 D48 -1.10292 0.00000 -0.00007 0.00006 -0.00001 -1.10292 D49 -3.02982 -0.00001 -0.00030 -0.00079 -0.00109 -3.03091 D50 1.22166 -0.00001 -0.00034 -0.00076 -0.00110 1.22056 D51 -0.87016 -0.00001 -0.00031 -0.00081 -0.00111 -0.87127 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.263046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0881 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5201 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5263 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5184 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4836 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0913 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5238 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0966 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5197 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4234 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0921 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0895 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2967 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9573 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.873 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5702 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4431 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7294 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6282 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5492 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.4028 -DE/DX = 0.0 ! ! A8 A(2,5,15) 111.5912 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.5578 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.1993 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8962 -DE/DX = 0.0 ! ! A12 A(15,5,19) 102.7389 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.2397 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.0826 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.2679 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.664 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8775 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.1367 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.1175 -DE/DX = 0.0 ! ! A20 A(6,9,11) 114.3274 -DE/DX = 0.0 ! ! A21 A(6,9,21) 104.5198 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.976 -DE/DX = 0.0 ! ! A23 A(10,9,21) 108.6913 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.0219 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.4549 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.2242 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.4061 -DE/DX = 0.0 ! ! A28 A(12,11,13) 107.7998 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.203 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.6594 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.4696 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.5754 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.4896 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.5239 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.3055 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.4006 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5063 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.6826 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 173.6647 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -58.1976 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 53.7621 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 53.0554 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -178.8069 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -66.8472 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -66.796 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 61.3417 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 173.3014 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -64.6167 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 50.0373 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 171.0506 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 168.6855 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -76.6605 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 44.3528 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 53.8669 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 168.5209 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -70.4658 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 49.2811 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -70.234 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 169.7625 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 175.3599 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 55.8448 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -64.1587 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -65.6854 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 174.7995 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 54.796 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 60.4566 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -59.7671 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 178.3115 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.71 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 66.5929 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -171.8226 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -179.7273 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -57.4244 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) 64.1601 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) 65.2756 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -172.4215 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -50.837 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -65.5415 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 174.8009 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 54.7448 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 56.8385 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -62.8191 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 177.1248 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 176.5212 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 56.8636 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -63.1926 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -173.5957 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 69.9959 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) -49.8566 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.084744 -0.646019 -0.389187 2 6 0 2.120200 -0.843074 -0.856075 3 1 0 2.079316 -0.324580 -1.811869 4 1 0 2.033809 -1.914216 -1.035189 5 6 0 0.988488 -0.385971 0.049984 6 6 0 -0.352768 -0.517122 -0.666477 7 1 0 -0.355374 0.169220 -1.514819 8 1 0 -0.397994 -1.526052 -1.080052 9 6 0 -1.626774 -0.305937 0.142482 10 1 0 -1.625918 -0.990603 0.999098 11 6 0 -1.820544 1.114863 0.645673 12 1 0 -1.054544 1.389027 1.369315 13 1 0 -2.792167 1.213002 1.134641 14 1 0 -1.774327 1.821309 -0.183303 15 6 0 1.041987 -1.075167 1.401900 16 1 0 2.045405 -1.014089 1.821136 17 1 0 0.778400 -2.125981 1.286615 18 1 0 0.348140 -0.622289 2.108189 19 8 0 1.238826 1.034583 0.396841 20 8 0 1.272256 1.820511 -0.633982 21 8 0 -2.677211 -0.682355 -0.741298 22 1 0 -3.515281 -0.477527 -0.326347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089569 0.000000 3 H 1.771505 1.088141 0.000000 4 H 1.769211 1.089445 1.769815 0.000000 5 C 2.157495 1.520084 2.158743 2.146119 0.000000 6 C 3.451086 2.501552 2.695187 2.789905 1.526265 7 H 3.710266 2.754478 2.501958 3.206080 2.136074 8 H 3.658035 2.618764 2.848887 2.462997 2.121108 9 C 4.753602 3.914773 4.189862 4.168134 2.618121 10 H 4.923049 4.182921 4.698285 4.287772 2.846316 11 C 5.313519 4.649540 4.829122 5.182340 3.240063 12 H 4.936339 4.473659 4.783038 5.121618 3.010852 13 H 6.349495 5.685221 5.897239 6.146356 4.245768 14 H 5.453500 4.766434 4.701875 5.402014 3.543960 15 C 2.750458 2.512938 3.459443 2.761723 1.518397 16 H 2.470066 2.683709 3.698012 2.994821 2.156058 17 H 3.212137 2.835030 3.812877 2.647956 2.145000 18 H 3.704922 3.460607 4.295632 3.793597 2.168432 19 O 2.617189 2.423265 2.726197 3.373147 1.483562 20 O 3.070636 2.804107 2.576854 3.832638 2.327423 21 O 5.772818 4.801474 4.888627 4.878275 3.761824 22 H 6.602475 5.672114 5.790483 5.775720 4.520392 6 7 8 9 10 6 C 0.000000 7 H 1.091219 0.000000 8 H 1.091343 1.750653 0.000000 9 C 1.523846 2.142168 2.119710 0.000000 10 H 2.149240 3.046186 2.473331 1.096612 0.000000 11 C 2.557240 2.776452 3.460666 1.519678 2.143776 12 H 2.875820 3.208581 3.863695 2.169209 2.475109 13 H 3.491134 3.747943 4.259031 2.156315 2.496875 14 H 2.778947 2.552598 3.728710 2.157101 3.054005 15 C 2.556352 3.465309 2.904639 3.049612 2.699466 16 H 3.490906 4.276980 3.827427 4.099300 3.762301 17 H 2.771739 3.794921 2.710154 3.225905 2.674414 18 H 2.863756 3.774600 3.396820 2.804348 2.294045 19 O 2.464063 2.635294 3.378942 3.173856 3.559614 20 O 2.847155 2.480286 3.766723 3.678187 4.355310 21 O 2.331509 2.591224 2.453856 1.423438 2.056506 22 H 3.180998 3.437406 3.374160 1.953382 2.364265 11 12 13 14 15 11 C 0.000000 12 H 1.088843 0.000000 13 H 1.092141 1.762211 0.000000 14 H 1.090139 1.765100 1.772855 0.000000 15 C 3.682689 3.235546 4.473017 4.339823 0.000000 16 H 4.567244 3.948265 5.369666 5.162132 1.089191 17 H 4.203378 3.965073 4.890894 4.925258 1.089485 18 H 3.140038 2.561025 3.765317 3.965724 1.088746 19 O 3.070522 2.516124 4.101839 3.167743 2.345194 20 O 3.420653 3.100544 4.473995 3.079737 3.547223 21 O 2.426429 3.373182 2.669221 2.719355 4.310456 22 H 2.520449 3.523424 2.348461 2.887219 4.910469 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.765394 1.766691 0.000000 19 O 2.622259 3.315547 2.543080 0.000000 20 O 3.828880 4.416716 3.786920 1.296687 0.000000 21 O 5.383235 4.258842 4.156433 4.424769 4.676981 22 H 5.985049 4.873884 4.568801 5.040934 5.319411 21 22 21 O 0.000000 22 H 0.957341 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.087777 -0.667153 -0.359211 2 6 0 2.124760 -0.855343 -0.832860 3 1 0 2.092796 -0.331103 -1.785856 4 1 0 2.032610 -1.924861 -1.018680 5 6 0 0.990672 -0.396234 0.069205 6 6 0 -0.347156 -0.514675 -0.655827 7 1 0 -0.340407 0.176542 -1.500179 8 1 0 -0.396369 -1.520897 -1.075499 9 6 0 -1.624526 -0.300006 0.146886 10 1 0 -1.633062 -0.989584 0.999510 11 6 0 -1.812206 1.119084 0.657160 12 1 0 -1.048745 1.384171 1.386841 13 1 0 -2.786043 1.220620 1.141004 14 1 0 -1.756622 1.829981 -0.167424 15 6 0 1.031836 -1.093530 1.417394 16 1 0 2.033141 -1.041287 1.842832 17 1 0 0.762250 -2.141955 1.294485 18 1 0 0.336745 -0.640296 2.122230 19 8 0 1.248001 1.020670 0.425745 20 8 0 1.292491 1.812289 -0.600294 21 8 0 -2.672123 -0.664602 -0.745183 22 1 0 -3.511298 -0.456810 -0.333954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706767 1.1206259 0.9932218 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36717 -19.31771 -19.25479 -10.36590 -10.34348 Alpha occ. eigenvalues -- -10.29201 -10.28889 -10.28601 -10.27669 -1.30395 Alpha occ. eigenvalues -- -1.13139 -0.99484 -0.89670 -0.86077 -0.80977 Alpha occ. eigenvalues -- -0.79817 -0.71265 -0.66429 -0.62053 -0.60273 Alpha occ. eigenvalues -- -0.58574 -0.58178 -0.54951 -0.53567 -0.52713 Alpha occ. eigenvalues -- -0.49957 -0.49492 -0.48353 -0.47474 -0.45944 Alpha occ. eigenvalues -- -0.44983 -0.44252 -0.43340 -0.40901 -0.36504 Alpha occ. eigenvalues -- -0.36044 -0.35903 Alpha virt. eigenvalues -- 0.02716 0.03295 0.03837 0.04198 0.05243 Alpha virt. eigenvalues -- 0.05432 0.05475 0.06083 0.06694 0.07466 Alpha virt. eigenvalues -- 0.07812 0.08413 0.08503 0.09952 0.10614 Alpha virt. eigenvalues -- 0.10991 0.11609 0.12054 0.12317 0.12769 Alpha virt. eigenvalues -- 0.12833 0.13533 0.13779 0.14116 0.14748 Alpha virt. eigenvalues -- 0.14986 0.15246 0.15532 0.16126 0.16434 Alpha virt. eigenvalues -- 0.16808 0.17429 0.18420 0.18630 0.19536 Alpha virt. eigenvalues -- 0.19813 0.20048 0.20666 0.21862 0.22086 Alpha virt. eigenvalues -- 0.22388 0.22790 0.23270 0.24031 0.24203 Alpha virt. eigenvalues -- 0.24478 0.24790 0.25914 0.26167 0.26438 Alpha virt. eigenvalues -- 0.26826 0.27032 0.27732 0.28715 0.28981 Alpha virt. eigenvalues -- 0.29208 0.29597 0.30261 0.30801 0.31452 Alpha virt. eigenvalues -- 0.31515 0.32510 0.32758 0.33118 0.33522 Alpha virt. eigenvalues -- 0.33997 0.34590 0.35167 0.35353 0.35877 Alpha virt. eigenvalues -- 0.36018 0.36506 0.37151 0.37464 0.37703 Alpha virt. eigenvalues -- 0.38270 0.38582 0.38914 0.39530 0.40010 Alpha virt. eigenvalues -- 0.40534 0.40805 0.41287 0.41798 0.42284 Alpha virt. eigenvalues -- 0.42807 0.43620 0.43850 0.44289 0.44858 Alpha virt. eigenvalues -- 0.45054 0.45470 0.46021 0.46297 0.47001 Alpha virt. eigenvalues -- 0.47694 0.48296 0.48583 0.48795 0.49300 Alpha virt. eigenvalues -- 0.49495 0.49915 0.50469 0.50894 0.51899 Alpha virt. eigenvalues -- 0.52254 0.52390 0.53223 0.53441 0.54118 Alpha virt. eigenvalues -- 0.54350 0.54831 0.55681 0.56068 0.56169 Alpha virt. eigenvalues -- 0.56621 0.57693 0.58232 0.59025 0.59209 Alpha virt. eigenvalues -- 0.59619 0.60481 0.60596 0.60964 0.61183 Alpha virt. eigenvalues -- 0.62639 0.63396 0.63536 0.64375 0.64465 Alpha virt. eigenvalues -- 0.65752 0.66157 0.66522 0.67248 0.68053 Alpha virt. eigenvalues -- 0.68630 0.69174 0.70145 0.71172 0.72388 Alpha virt. eigenvalues -- 0.72845 0.73048 0.73921 0.74708 0.74772 Alpha virt. eigenvalues -- 0.75299 0.76027 0.76559 0.77704 0.78304 Alpha virt. eigenvalues -- 0.78607 0.79193 0.79688 0.80031 0.80639 Alpha virt. eigenvalues -- 0.81612 0.82131 0.82778 0.83365 0.84187 Alpha virt. eigenvalues -- 0.84394 0.85084 0.85501 0.86376 0.87442 Alpha virt. eigenvalues -- 0.88018 0.88620 0.89058 0.89605 0.90061 Alpha virt. eigenvalues -- 0.90731 0.91101 0.91530 0.92482 0.93189 Alpha virt. eigenvalues -- 0.93626 0.94280 0.95012 0.95346 0.95902 Alpha virt. eigenvalues -- 0.96308 0.96742 0.98205 0.98534 0.99190 Alpha virt. eigenvalues -- 0.99485 0.99582 1.00342 1.01065 1.01324 Alpha virt. eigenvalues -- 1.02168 1.02465 1.02773 1.03885 1.05322 Alpha virt. eigenvalues -- 1.05596 1.05815 1.06067 1.07286 1.07820 Alpha virt. eigenvalues -- 1.08140 1.08997 1.09540 1.10297 1.11372 Alpha virt. eigenvalues -- 1.11882 1.11911 1.12270 1.13637 1.14120 Alpha virt. eigenvalues -- 1.15559 1.15611 1.16118 1.16638 1.17840 Alpha virt. eigenvalues -- 1.18034 1.18953 1.19419 1.19822 1.20667 Alpha virt. eigenvalues -- 1.21825 1.22243 1.23162 1.23421 1.24242 Alpha virt. eigenvalues -- 1.25818 1.25952 1.26357 1.28402 1.29058 Alpha virt. eigenvalues -- 1.29308 1.30236 1.30418 1.31674 1.32398 Alpha virt. eigenvalues -- 1.32899 1.33235 1.34332 1.35036 1.35649 Alpha virt. eigenvalues -- 1.36599 1.38350 1.38615 1.39282 1.40493 Alpha virt. eigenvalues -- 1.40693 1.41094 1.42351 1.42947 1.43178 Alpha virt. eigenvalues -- 1.44189 1.44816 1.45895 1.46037 1.46568 Alpha virt. eigenvalues -- 1.47034 1.48445 1.49519 1.50047 1.50483 Alpha virt. eigenvalues -- 1.51236 1.51818 1.53360 1.53626 1.54565 Alpha virt. eigenvalues -- 1.54839 1.56121 1.56649 1.57408 1.57707 Alpha virt. eigenvalues -- 1.58239 1.59359 1.59815 1.60621 1.60826 Alpha virt. eigenvalues -- 1.61428 1.62413 1.62968 1.63521 1.64473 Alpha virt. eigenvalues -- 1.65244 1.65657 1.66257 1.66761 1.67023 Alpha virt. eigenvalues -- 1.67686 1.68169 1.69164 1.69415 1.70626 Alpha virt. eigenvalues -- 1.71688 1.73052 1.73350 1.74252 1.74878 Alpha virt. eigenvalues -- 1.76191 1.76299 1.76879 1.78009 1.78238 Alpha virt. eigenvalues -- 1.78777 1.79636 1.80199 1.80847 1.81553 Alpha virt. eigenvalues -- 1.82025 1.82450 1.83668 1.84420 1.84997 Alpha virt. eigenvalues -- 1.85723 1.86883 1.87213 1.88141 1.89000 Alpha virt. eigenvalues -- 1.89973 1.91541 1.91879 1.92461 1.92672 Alpha virt. eigenvalues -- 1.94061 1.95073 1.95982 1.96882 1.98416 Alpha virt. eigenvalues -- 1.98710 2.00666 2.01492 2.01531 2.03118 Alpha virt. eigenvalues -- 2.03646 2.04856 2.05555 2.06122 2.06747 Alpha virt. eigenvalues -- 2.07188 2.08441 2.09724 2.11073 2.12348 Alpha virt. eigenvalues -- 2.12608 2.13327 2.15463 2.15957 2.16452 Alpha virt. eigenvalues -- 2.16764 2.18061 2.19477 2.20229 2.22206 Alpha virt. eigenvalues -- 2.22455 2.22733 2.23124 2.23622 2.26309 Alpha virt. eigenvalues -- 2.26947 2.28137 2.28806 2.29874 2.30620 Alpha virt. eigenvalues -- 2.32362 2.32663 2.34190 2.34906 2.35787 Alpha virt. eigenvalues -- 2.36906 2.38216 2.39294 2.41018 2.42440 Alpha virt. eigenvalues -- 2.42753 2.43388 2.43752 2.47941 2.49216 Alpha virt. eigenvalues -- 2.49894 2.51212 2.52109 2.54356 2.55994 Alpha virt. eigenvalues -- 2.56682 2.58827 2.60412 2.61898 2.62807 Alpha virt. eigenvalues -- 2.63254 2.64166 2.67867 2.70159 2.70837 Alpha virt. eigenvalues -- 2.72100 2.75875 2.77401 2.78847 2.81412 Alpha virt. eigenvalues -- 2.84188 2.85854 2.87379 2.91219 2.92231 Alpha virt. eigenvalues -- 2.94740 2.96409 2.98888 3.00734 3.02398 Alpha virt. eigenvalues -- 3.02881 3.05344 3.06984 3.08553 3.09226 Alpha virt. eigenvalues -- 3.11714 3.14694 3.17567 3.19560 3.21078 Alpha virt. eigenvalues -- 3.24221 3.26369 3.27570 3.29666 3.31609 Alpha virt. eigenvalues -- 3.32034 3.33400 3.34312 3.36145 3.38389 Alpha virt. eigenvalues -- 3.39750 3.39966 3.42414 3.43573 3.44633 Alpha virt. eigenvalues -- 3.45570 3.46285 3.48651 3.48873 3.49861 Alpha virt. eigenvalues -- 3.50173 3.52655 3.52794 3.53120 3.54792 Alpha virt. eigenvalues -- 3.55877 3.57185 3.58425 3.58649 3.60163 Alpha virt. eigenvalues -- 3.60886 3.62322 3.62911 3.63461 3.63727 Alpha virt. eigenvalues -- 3.67202 3.68259 3.69214 3.69651 3.71661 Alpha virt. eigenvalues -- 3.72858 3.73565 3.74161 3.74788 3.75831 Alpha virt. eigenvalues -- 3.77393 3.79105 3.79930 3.80963 3.81171 Alpha virt. eigenvalues -- 3.82167 3.82863 3.83679 3.84310 3.85214 Alpha virt. eigenvalues -- 3.87366 3.87930 3.89149 3.90853 3.93518 Alpha virt. eigenvalues -- 3.93653 3.94835 3.96389 3.96575 3.97543 Alpha virt. eigenvalues -- 3.98068 3.99700 4.00209 4.01515 4.03512 Alpha virt. eigenvalues -- 4.03903 4.04779 4.05791 4.07076 4.07964 Alpha virt. eigenvalues -- 4.09475 4.10092 4.11230 4.12085 4.13354 Alpha virt. eigenvalues -- 4.15098 4.15659 4.17670 4.18839 4.20744 Alpha virt. eigenvalues -- 4.21316 4.22375 4.24408 4.25941 4.27143 Alpha virt. eigenvalues -- 4.28599 4.29740 4.31502 4.33020 4.34428 Alpha virt. eigenvalues -- 4.36553 4.37625 4.39524 4.41276 4.42427 Alpha virt. eigenvalues -- 4.43256 4.44207 4.45989 4.47197 4.49309 Alpha virt. eigenvalues -- 4.51874 4.53803 4.54127 4.55802 4.57376 Alpha virt. eigenvalues -- 4.58060 4.58877 4.59622 4.62554 4.62929 Alpha virt. eigenvalues -- 4.64400 4.64853 4.65749 4.66595 4.68650 Alpha virt. eigenvalues -- 4.69685 4.70580 4.73215 4.74038 4.74630 Alpha virt. eigenvalues -- 4.75667 4.76718 4.77235 4.78090 4.80899 Alpha virt. eigenvalues -- 4.83588 4.84189 4.85629 4.86367 4.88038 Alpha virt. eigenvalues -- 4.89527 4.91054 4.93586 4.94021 4.96650 Alpha virt. eigenvalues -- 4.97802 4.99225 5.01741 5.02519 5.05193 Alpha virt. eigenvalues -- 5.06305 5.06789 5.08371 5.09063 5.10172 Alpha virt. eigenvalues -- 5.10885 5.13187 5.13774 5.16390 5.17381 Alpha virt. eigenvalues -- 5.18783 5.19353 5.21838 5.23009 5.23964 Alpha virt. eigenvalues -- 5.25459 5.27307 5.27642 5.29135 5.31345 Alpha virt. eigenvalues -- 5.32001 5.34070 5.35869 5.36180 5.39869 Alpha virt. eigenvalues -- 5.40875 5.41948 5.42303 5.45387 5.46831 Alpha virt. eigenvalues -- 5.48607 5.49300 5.50054 5.51998 5.56159 Alpha virt. eigenvalues -- 5.58020 5.60464 5.61033 5.65050 5.65512 Alpha virt. eigenvalues -- 5.69164 5.70943 5.71881 5.80855 5.81996 Alpha virt. eigenvalues -- 5.85963 5.86735 5.88553 5.90470 5.92573 Alpha virt. eigenvalues -- 5.94638 5.95791 5.97050 5.98933 6.00843 Alpha virt. eigenvalues -- 6.01894 6.06366 6.07499 6.08961 6.09979 Alpha virt. eigenvalues -- 6.11469 6.14855 6.27044 6.30257 6.33891 Alpha virt. eigenvalues -- 6.36109 6.38570 6.46519 6.50912 6.52375 Alpha virt. eigenvalues -- 6.56899 6.58357 6.60768 6.60997 6.63223 Alpha virt. eigenvalues -- 6.63886 6.65589 6.68864 6.70791 6.71499 Alpha virt. eigenvalues -- 6.74428 6.76922 6.77838 6.81398 6.87011 Alpha virt. eigenvalues -- 6.88273 6.94589 7.01691 7.03422 7.05674 Alpha virt. eigenvalues -- 7.09634 7.15654 7.19734 7.22230 7.24155 Alpha virt. eigenvalues -- 7.28666 7.30551 7.37471 7.44178 7.49532 Alpha virt. eigenvalues -- 7.51090 7.64663 7.84181 7.92948 8.03353 Alpha virt. eigenvalues -- 8.30509 8.41996 13.81399 16.08532 16.29611 Alpha virt. eigenvalues -- 17.51634 17.76723 17.92225 18.36521 18.67854 Alpha virt. eigenvalues -- 19.77715 Beta occ. eigenvalues -- -19.35812 -19.30103 -19.25478 -10.36625 -10.34349 Beta occ. eigenvalues -- -10.29202 -10.28870 -10.28582 -10.27667 -1.27528 Beta occ. eigenvalues -- -1.13134 -0.97443 -0.88267 -0.85316 -0.80865 Beta occ. eigenvalues -- -0.79759 -0.71000 -0.65474 -0.61728 -0.58976 Beta occ. eigenvalues -- -0.57449 -0.55307 -0.54836 -0.53170 -0.50454 Beta occ. eigenvalues -- -0.49786 -0.49144 -0.47733 -0.47210 -0.45873 Beta occ. eigenvalues -- -0.44437 -0.43470 -0.42687 -0.40659 -0.36414 Beta occ. eigenvalues -- -0.34247 Beta virt. eigenvalues -- -0.02756 0.02717 0.03307 0.03847 0.04207 Beta virt. eigenvalues -- 0.05248 0.05444 0.05499 0.06102 0.06684 Beta virt. eigenvalues -- 0.07480 0.07842 0.08413 0.08513 0.09980 Beta virt. eigenvalues -- 0.10638 0.11047 0.11619 0.12075 0.12394 Beta virt. eigenvalues -- 0.12803 0.12849 0.13551 0.13825 0.14146 Beta virt. eigenvalues -- 0.14801 0.15012 0.15270 0.15548 0.16129 Beta virt. eigenvalues -- 0.16438 0.16831 0.17529 0.18680 0.18728 Beta virt. eigenvalues -- 0.19554 0.19962 0.20154 0.20718 0.21976 Beta virt. eigenvalues -- 0.22113 0.22517 0.23127 0.23409 0.24056 Beta virt. eigenvalues -- 0.24299 0.24548 0.24808 0.25977 0.26205 Beta virt. eigenvalues -- 0.26513 0.26880 0.27157 0.27944 0.28983 Beta virt. eigenvalues -- 0.29061 0.29324 0.29729 0.30353 0.31023 Beta virt. eigenvalues -- 0.31482 0.31577 0.32588 0.32777 0.33220 Beta virt. eigenvalues -- 0.33548 0.34047 0.34676 0.35205 0.35383 Beta virt. eigenvalues -- 0.35907 0.36055 0.36525 0.37151 0.37498 Beta virt. eigenvalues -- 0.37730 0.38290 0.38606 0.39000 0.39542 Beta virt. eigenvalues -- 0.40044 0.40575 0.40805 0.41326 0.41810 Beta virt. eigenvalues -- 0.42290 0.42822 0.43626 0.43851 0.44315 Beta virt. eigenvalues -- 0.44874 0.45088 0.45514 0.46027 0.46318 Beta virt. eigenvalues -- 0.47024 0.47699 0.48330 0.48628 0.48840 Beta virt. eigenvalues -- 0.49333 0.49578 0.49935 0.50490 0.50906 Beta virt. eigenvalues -- 0.51928 0.52276 0.52424 0.53220 0.53456 Beta virt. eigenvalues -- 0.54146 0.54361 0.54867 0.55762 0.56085 Beta virt. eigenvalues -- 0.56200 0.56653 0.57712 0.58287 0.59029 Beta virt. eigenvalues -- 0.59211 0.59639 0.60485 0.60632 0.61042 Beta virt. eigenvalues -- 0.61194 0.62661 0.63428 0.63576 0.64440 Beta virt. eigenvalues -- 0.64483 0.65804 0.66174 0.66582 0.67272 Beta virt. eigenvalues -- 0.68118 0.68650 0.69214 0.70273 0.71187 Beta virt. eigenvalues -- 0.72610 0.72874 0.73117 0.74039 0.74730 Beta virt. eigenvalues -- 0.74824 0.75319 0.76255 0.76612 0.77744 Beta virt. eigenvalues -- 0.78313 0.78745 0.79247 0.79756 0.80119 Beta virt. eigenvalues -- 0.80713 0.81613 0.82179 0.82826 0.83427 Beta virt. eigenvalues -- 0.84314 0.84512 0.85177 0.85545 0.86444 Beta virt. eigenvalues -- 0.87504 0.88083 0.88641 0.89090 0.89697 Beta virt. eigenvalues -- 0.90091 0.90766 0.91157 0.91562 0.92507 Beta virt. eigenvalues -- 0.93245 0.93752 0.94356 0.95050 0.95488 Beta virt. eigenvalues -- 0.95998 0.96403 0.96878 0.98324 0.98557 Beta virt. eigenvalues -- 0.99262 0.99514 0.99664 1.00443 1.01086 Beta virt. eigenvalues -- 1.01362 1.02235 1.02478 1.02918 1.03917 Beta virt. eigenvalues -- 1.05404 1.05686 1.05953 1.06161 1.07316 Beta virt. eigenvalues -- 1.07900 1.08186 1.09030 1.09598 1.10335 Beta virt. eigenvalues -- 1.11458 1.11918 1.11984 1.12331 1.13678 Beta virt. eigenvalues -- 1.14182 1.15596 1.15631 1.16131 1.16665 Beta virt. eigenvalues -- 1.17928 1.18098 1.18980 1.19432 1.19844 Beta virt. eigenvalues -- 1.20767 1.22011 1.22254 1.23206 1.23480 Beta virt. eigenvalues -- 1.24322 1.25855 1.25987 1.26390 1.28395 Beta virt. eigenvalues -- 1.29122 1.29330 1.30285 1.30471 1.31802 Beta virt. eigenvalues -- 1.32456 1.32958 1.33261 1.34409 1.35110 Beta virt. eigenvalues -- 1.35721 1.36633 1.38392 1.38678 1.39330 Beta virt. eigenvalues -- 1.40550 1.40748 1.41273 1.42418 1.43031 Beta virt. eigenvalues -- 1.43235 1.44285 1.44838 1.45943 1.46198 Beta virt. eigenvalues -- 1.46706 1.47105 1.48472 1.49611 1.50164 Beta virt. eigenvalues -- 1.50532 1.51288 1.51941 1.53506 1.53714 Beta virt. eigenvalues -- 1.54623 1.54945 1.56199 1.56682 1.57481 Beta virt. eigenvalues -- 1.57804 1.58345 1.59396 1.59845 1.60654 Beta virt. eigenvalues -- 1.60862 1.61508 1.62490 1.63008 1.63701 Beta virt. eigenvalues -- 1.64531 1.65285 1.65751 1.66282 1.66830 Beta virt. eigenvalues -- 1.67064 1.67739 1.68234 1.69250 1.69481 Beta virt. eigenvalues -- 1.70695 1.71702 1.73169 1.73392 1.74375 Beta virt. eigenvalues -- 1.74949 1.76237 1.76424 1.76966 1.78045 Beta virt. eigenvalues -- 1.78306 1.78844 1.79748 1.80391 1.80896 Beta virt. eigenvalues -- 1.81696 1.82076 1.82524 1.83718 1.84470 Beta virt. eigenvalues -- 1.85053 1.85781 1.87006 1.87330 1.88236 Beta virt. eigenvalues -- 1.89119 1.90047 1.91622 1.91954 1.92526 Beta virt. eigenvalues -- 1.92814 1.94128 1.95166 1.96103 1.97002 Beta virt. eigenvalues -- 1.98591 1.98900 2.00768 2.01600 2.01702 Beta virt. eigenvalues -- 2.03326 2.03833 2.04954 2.05609 2.06191 Beta virt. eigenvalues -- 2.06795 2.07385 2.08731 2.09865 2.11114 Beta virt. eigenvalues -- 2.12516 2.12833 2.13408 2.15632 2.16178 Beta virt. eigenvalues -- 2.16618 2.17300 2.18483 2.19656 2.20354 Beta virt. eigenvalues -- 2.22439 2.22554 2.22825 2.23476 2.24009 Beta virt. eigenvalues -- 2.26708 2.27257 2.28222 2.28959 2.30266 Beta virt. eigenvalues -- 2.30810 2.32668 2.33035 2.34615 2.35378 Beta virt. eigenvalues -- 2.36307 2.37124 2.38487 2.39431 2.41301 Beta virt. eigenvalues -- 2.42744 2.43056 2.43915 2.44077 2.48114 Beta virt. eigenvalues -- 2.49536 2.50142 2.51498 2.52285 2.54604 Beta virt. eigenvalues -- 2.56302 2.56918 2.59076 2.60637 2.62283 Beta virt. eigenvalues -- 2.63158 2.63682 2.64395 2.68256 2.70429 Beta virt. eigenvalues -- 2.71383 2.72403 2.76116 2.77615 2.79067 Beta virt. eigenvalues -- 2.81649 2.84534 2.85993 2.87462 2.91423 Beta virt. eigenvalues -- 2.92346 2.94913 2.96732 2.99097 3.00968 Beta virt. eigenvalues -- 3.02630 3.03157 3.05513 3.07142 3.08849 Beta virt. eigenvalues -- 3.09605 3.11999 3.14789 3.17849 3.19657 Beta virt. eigenvalues -- 3.21226 3.24437 3.26858 3.27761 3.30175 Beta virt. eigenvalues -- 3.31872 3.32352 3.33815 3.34420 3.36242 Beta virt. eigenvalues -- 3.38480 3.39830 3.40030 3.42457 3.43703 Beta virt. eigenvalues -- 3.44885 3.45686 3.46391 3.48780 3.48891 Beta virt. eigenvalues -- 3.49927 3.50396 3.52738 3.52948 3.53169 Beta virt. eigenvalues -- 3.54887 3.55968 3.57264 3.58470 3.58696 Beta virt. eigenvalues -- 3.60229 3.60930 3.62403 3.62976 3.63502 Beta virt. eigenvalues -- 3.63825 3.67247 3.68468 3.69270 3.69738 Beta virt. eigenvalues -- 3.71739 3.72922 3.73622 3.74236 3.74834 Beta virt. eigenvalues -- 3.75885 3.77430 3.79212 3.80008 3.81018 Beta virt. eigenvalues -- 3.81218 3.82238 3.82904 3.83719 3.84359 Beta virt. eigenvalues -- 3.85270 3.87417 3.87971 3.89195 3.90906 Beta virt. eigenvalues -- 3.93576 3.93692 3.94893 3.96428 3.96643 Beta virt. eigenvalues -- 3.97670 3.98123 3.99779 4.00248 4.01594 Beta virt. eigenvalues -- 4.03564 4.03992 4.04838 4.05836 4.07162 Beta virt. eigenvalues -- 4.08050 4.09559 4.10150 4.11292 4.12198 Beta virt. eigenvalues -- 4.13432 4.15169 4.15766 4.17724 4.18918 Beta virt. eigenvalues -- 4.20800 4.21379 4.22427 4.24514 4.26002 Beta virt. eigenvalues -- 4.27169 4.28666 4.29887 4.31713 4.33159 Beta virt. eigenvalues -- 4.34460 4.36592 4.37659 4.39626 4.41470 Beta virt. eigenvalues -- 4.42497 4.43359 4.44611 4.46163 4.47287 Beta virt. eigenvalues -- 4.49419 4.51929 4.53909 4.54590 4.55945 Beta virt. eigenvalues -- 4.57887 4.58116 4.59166 4.59694 4.62609 Beta virt. eigenvalues -- 4.63078 4.64775 4.64964 4.66412 4.66746 Beta virt. eigenvalues -- 4.68779 4.69722 4.70878 4.73389 4.74159 Beta virt. eigenvalues -- 4.74854 4.75917 4.76967 4.77438 4.78628 Beta virt. eigenvalues -- 4.81225 4.83886 4.84520 4.85715 4.86480 Beta virt. eigenvalues -- 4.88131 4.89673 4.91402 4.93833 4.94445 Beta virt. eigenvalues -- 4.96933 4.97949 4.99439 5.01764 5.02758 Beta virt. eigenvalues -- 5.05261 5.06449 5.06866 5.08475 5.09176 Beta virt. eigenvalues -- 5.10217 5.10990 5.13376 5.13833 5.16653 Beta virt. eigenvalues -- 5.17501 5.18831 5.19411 5.21899 5.23047 Beta virt. eigenvalues -- 5.24053 5.25515 5.27367 5.27669 5.29187 Beta virt. eigenvalues -- 5.31382 5.32123 5.34088 5.35973 5.36268 Beta virt. eigenvalues -- 5.39936 5.40962 5.42025 5.42378 5.45424 Beta virt. eigenvalues -- 5.46894 5.48661 5.49337 5.50094 5.52032 Beta virt. eigenvalues -- 5.56245 5.58063 5.60593 5.61094 5.65109 Beta virt. eigenvalues -- 5.65568 5.69272 5.70975 5.71916 5.81393 Beta virt. eigenvalues -- 5.82170 5.86218 5.86851 5.88872 5.90548 Beta virt. eigenvalues -- 5.92619 5.94733 5.95883 5.97337 5.98990 Beta virt. eigenvalues -- 6.01125 6.02179 6.06483 6.07979 6.10072 Beta virt. eigenvalues -- 6.11088 6.12454 6.15199 6.27813 6.32695 Beta virt. eigenvalues -- 6.37107 6.37424 6.40981 6.47031 6.51198 Beta virt. eigenvalues -- 6.54129 6.57315 6.58618 6.61132 6.61805 Beta virt. eigenvalues -- 6.64036 6.64743 6.66173 6.69727 6.71356 Beta virt. eigenvalues -- 6.73080 6.76184 6.77759 6.78296 6.82414 Beta virt. eigenvalues -- 6.92313 6.93271 6.95988 7.01783 7.03750 Beta virt. eigenvalues -- 7.09731 7.12004 7.15752 7.19826 7.24043 Beta virt. eigenvalues -- 7.27931 7.29834 7.30611 7.40295 7.45688 Beta virt. eigenvalues -- 7.49575 7.54193 7.64710 7.85282 7.93011 Beta virt. eigenvalues -- 8.04668 8.30518 8.43023 13.84118 16.08847 Beta virt. eigenvalues -- 16.30610 17.51632 17.76723 17.92266 18.36555 Beta virt. eigenvalues -- 18.67864 19.77757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418834 0.467148 -0.014909 0.004797 -0.073764 0.002074 2 C 0.467148 7.237073 0.465657 0.482648 -0.596604 -0.005239 3 H -0.014909 0.465657 0.380242 0.010467 -0.062141 -0.036834 4 H 0.004797 0.482648 0.010467 0.380105 -0.020313 -0.032442 5 C -0.073764 -0.596604 -0.062141 -0.020313 6.765473 -0.682283 6 C 0.002074 -0.005239 -0.036834 -0.032442 -0.682283 6.648169 7 H -0.003687 -0.142317 -0.029356 -0.008435 0.017605 0.277602 8 H 0.004220 -0.037658 -0.011298 -0.022067 -0.189721 0.437327 9 C -0.006700 0.000921 0.013945 0.008460 0.274319 -0.166187 10 H -0.001574 -0.007557 0.000994 -0.000610 0.042608 -0.128888 11 C 0.002594 0.005487 -0.001982 0.002702 -0.070053 0.099459 12 H 0.000602 -0.004110 -0.000595 0.000249 -0.005065 -0.008736 13 H 0.000158 0.001833 -0.000103 0.000105 -0.030082 0.019327 14 H 0.000531 0.002673 -0.000353 0.000095 0.011930 -0.006509 15 C -0.032348 -0.206743 -0.000046 -0.034850 -0.888452 -0.018120 16 H -0.021560 -0.069480 0.001698 -0.008383 -0.189517 0.026925 17 H 0.000346 -0.040076 -0.005566 -0.007376 -0.046150 0.029999 18 H -0.003395 0.035369 0.003005 0.004886 -0.007637 -0.096456 19 O -0.025530 -0.006294 0.014072 -0.007877 -0.347452 0.151131 20 O 0.004891 -0.005973 0.012709 -0.005285 -0.130944 0.011257 21 O 0.000072 -0.000511 -0.000087 0.000841 0.007271 -0.020957 22 H 0.000120 0.001680 0.000070 0.000085 -0.000437 -0.022776 7 8 9 10 11 12 1 H -0.003687 0.004220 -0.006700 -0.001574 0.002594 0.000602 2 C -0.142317 -0.037658 0.000921 -0.007557 0.005487 -0.004110 3 H -0.029356 -0.011298 0.013945 0.000994 -0.001982 -0.000595 4 H -0.008435 -0.022067 0.008460 -0.000610 0.002702 0.000249 5 C 0.017605 -0.189721 0.274319 0.042608 -0.070053 -0.005065 6 C 0.277602 0.437327 -0.166187 -0.128888 0.099459 -0.008736 7 H 0.701815 -0.071275 -0.126715 0.044323 -0.039393 0.011191 8 H -0.071275 0.714551 -0.238054 -0.010976 0.028863 -0.000777 9 C -0.126715 -0.238054 6.023549 0.327248 -0.083817 0.006892 10 H 0.044323 -0.010976 0.327248 0.798010 -0.115421 -0.001152 11 C -0.039393 0.028863 -0.083817 -0.115421 6.027977 0.352947 12 H 0.011191 -0.000777 0.006892 -0.001152 0.352947 0.335158 13 H -0.006934 0.004502 -0.064980 -0.054998 0.461343 -0.008960 14 H -0.016645 0.003998 0.003299 -0.007212 0.390691 -0.006517 15 C 0.051677 0.055010 -0.087885 0.013790 -0.022279 -0.004962 16 H 0.001973 0.005384 0.011429 0.003190 -0.003850 -0.003415 17 H 0.012516 -0.000610 -0.011023 -0.011338 -0.000601 0.000380 18 H -0.005485 -0.004197 -0.004591 -0.012063 0.002876 0.002065 19 O -0.015853 0.008391 -0.030203 -0.011902 0.007147 0.010871 20 O -0.018375 0.022722 -0.032131 -0.002223 0.018797 0.008450 21 O 0.005421 0.030981 -0.342356 0.083598 0.007231 0.002775 22 H -0.010440 -0.003058 0.028030 -0.034776 0.006212 -0.006559 13 14 15 16 17 18 1 H 0.000158 0.000531 -0.032348 -0.021560 0.000346 -0.003395 2 C 0.001833 0.002673 -0.206743 -0.069480 -0.040076 0.035369 3 H -0.000103 -0.000353 -0.000046 0.001698 -0.005566 0.003005 4 H 0.000105 0.000095 -0.034850 -0.008383 -0.007376 0.004886 5 C -0.030082 0.011930 -0.888452 -0.189517 -0.046150 -0.007637 6 C 0.019327 -0.006509 -0.018120 0.026925 0.029999 -0.096456 7 H -0.006934 -0.016645 0.051677 0.001973 0.012516 -0.005485 8 H 0.004502 0.003998 0.055010 0.005384 -0.000610 -0.004197 9 C -0.064980 0.003299 -0.087885 0.011429 -0.011023 -0.004591 10 H -0.054998 -0.007212 0.013790 0.003190 -0.011338 -0.012063 11 C 0.461343 0.390691 -0.022279 -0.003850 -0.000601 0.002876 12 H -0.008960 -0.006517 -0.004962 -0.003415 0.000380 0.002065 13 H 0.430170 -0.000614 0.001780 -0.000219 0.000076 0.001496 14 H -0.000614 0.383137 -0.003423 -0.000686 0.000055 0.001305 15 C 0.001780 -0.003423 7.086158 0.584273 0.398404 0.325951 16 H -0.000219 -0.000686 0.584273 0.516527 -0.001906 -0.042825 17 H 0.000076 0.000055 0.398404 -0.001906 0.396305 -0.031361 18 H 0.001496 0.001305 0.325951 -0.042825 -0.031361 0.497855 19 O 0.002371 -0.003381 0.072902 0.034926 -0.005359 0.028312 20 O 0.004259 -0.004700 0.023450 -0.003394 0.001161 -0.005826 21 O 0.003022 -0.000795 0.001544 0.000086 -0.001639 0.000222 22 H 0.012053 0.014855 -0.000203 -0.000229 -0.000555 0.000715 19 20 21 22 1 H -0.025530 0.004891 0.000072 0.000120 2 C -0.006294 -0.005973 -0.000511 0.001680 3 H 0.014072 0.012709 -0.000087 0.000070 4 H -0.007877 -0.005285 0.000841 0.000085 5 C -0.347452 -0.130944 0.007271 -0.000437 6 C 0.151131 0.011257 -0.020957 -0.022776 7 H -0.015853 -0.018375 0.005421 -0.010440 8 H 0.008391 0.022722 0.030981 -0.003058 9 C -0.030203 -0.032131 -0.342356 0.028030 10 H -0.011902 -0.002223 0.083598 -0.034776 11 C 0.007147 0.018797 0.007231 0.006212 12 H 0.010871 0.008450 0.002775 -0.006559 13 H 0.002371 0.004259 0.003022 0.012053 14 H -0.003381 -0.004700 -0.000795 0.014855 15 C 0.072902 0.023450 0.001544 -0.000203 16 H 0.034926 -0.003394 0.000086 -0.000229 17 H -0.005359 0.001161 -0.001639 -0.000555 18 H 0.028312 -0.005826 0.000222 0.000715 19 O 8.782733 -0.329298 -0.001023 -0.000104 20 O -0.329298 8.875188 0.001697 0.000155 21 O -0.001023 0.001697 8.722630 0.184214 22 H -0.000104 0.000155 0.184214 0.737406 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003292 0.002989 0.001704 -0.003797 -0.011202 -0.000669 2 C 0.002989 0.008232 -0.001458 -0.001028 -0.015562 0.005872 3 H 0.001704 -0.001458 0.001637 -0.002009 -0.006582 -0.000220 4 H -0.003797 -0.001028 -0.002009 0.003509 0.010421 0.003275 5 C -0.011202 -0.015562 -0.006582 0.010421 -0.039174 0.056062 6 C -0.000669 0.005872 -0.000220 0.003275 0.056062 0.010286 7 H -0.000903 -0.002152 -0.003530 0.002090 0.026942 -0.014106 8 H 0.002170 0.017009 0.006530 -0.006911 -0.025165 -0.021524 9 C -0.000361 -0.004629 -0.001074 0.000489 -0.007471 0.003468 10 H -0.000020 -0.000476 -0.000149 0.000049 0.000450 0.002641 11 C 0.000019 0.002084 0.000113 -0.000017 -0.005296 0.005533 12 H 0.000016 0.000324 0.000052 -0.000054 0.005399 -0.004321 13 H 0.000029 0.000645 0.000028 0.000063 -0.002828 0.001513 14 H -0.000029 -0.000508 -0.000014 -0.000037 0.000071 -0.000560 15 C 0.003866 0.006811 0.003887 -0.005408 -0.017516 -0.013081 16 H 0.002502 0.004995 0.001041 -0.002113 -0.018767 -0.002431 17 H -0.000402 -0.001650 -0.000008 0.000271 0.008140 -0.001450 18 H -0.000515 -0.001430 -0.000238 0.000664 0.005607 0.001215 19 O 0.004805 -0.014282 0.001561 -0.001449 0.012642 -0.021191 20 O -0.003567 -0.006671 -0.005957 0.002345 0.027298 -0.004964 21 O 0.000025 0.000288 0.000057 -0.000002 -0.001296 0.001307 22 H 0.000004 -0.000005 0.000008 -0.000016 -0.000084 -0.000579 7 8 9 10 11 12 1 H -0.000903 0.002170 -0.000361 -0.000020 0.000019 0.000016 2 C -0.002152 0.017009 -0.004629 -0.000476 0.002084 0.000324 3 H -0.003530 0.006530 -0.001074 -0.000149 0.000113 0.000052 4 H 0.002090 -0.006911 0.000489 0.000049 -0.000017 -0.000054 5 C 0.026942 -0.025165 -0.007471 0.000450 -0.005296 0.005399 6 C -0.014106 -0.021524 0.003468 0.002641 0.005533 -0.004321 7 H 0.018461 -0.037421 0.017084 0.002840 -0.003825 0.000051 8 H -0.037421 0.081251 -0.022983 -0.003839 0.003984 -0.001063 9 C 0.017084 -0.022983 0.022263 0.001442 -0.012027 0.004924 10 H 0.002840 -0.003839 0.001442 -0.000740 -0.000551 0.000783 11 C -0.003825 0.003984 -0.012027 -0.000551 0.023809 -0.002877 12 H 0.000051 -0.001063 0.004924 0.000783 -0.002877 -0.000565 13 H -0.002075 0.001896 -0.007841 -0.001635 0.003026 -0.004346 14 H 0.001402 -0.001021 0.004560 0.000231 -0.005997 0.002457 15 C -0.005614 0.006968 -0.002790 -0.000229 0.002378 -0.001001 16 H -0.001218 0.002966 -0.001461 -0.000288 0.000466 -0.000100 17 H 0.000057 -0.002042 0.001328 0.000668 -0.000177 -0.000022 18 H 0.000799 -0.003003 0.002188 -0.000432 -0.000925 0.000336 19 O 0.008436 -0.008470 0.013090 0.001082 -0.009108 0.001696 20 O -0.010372 0.005248 -0.006003 -0.000554 0.005193 -0.002776 21 O -0.002166 0.003818 -0.004028 -0.001051 0.000521 -0.000606 22 H 0.000232 -0.000381 0.001040 0.000202 0.000211 0.000165 13 14 15 16 17 18 1 H 0.000029 -0.000029 0.003866 0.002502 -0.000402 -0.000515 2 C 0.000645 -0.000508 0.006811 0.004995 -0.001650 -0.001430 3 H 0.000028 -0.000014 0.003887 0.001041 -0.000008 -0.000238 4 H 0.000063 -0.000037 -0.005408 -0.002113 0.000271 0.000664 5 C -0.002828 0.000071 -0.017516 -0.018767 0.008140 0.005607 6 C 0.001513 -0.000560 -0.013081 -0.002431 -0.001450 0.001215 7 H -0.002075 0.001402 -0.005614 -0.001218 0.000057 0.000799 8 H 0.001896 -0.001021 0.006968 0.002966 -0.002042 -0.003003 9 C -0.007841 0.004560 -0.002790 -0.001461 0.001328 0.002188 10 H -0.001635 0.000231 -0.000229 -0.000288 0.000668 -0.000432 11 C 0.003026 -0.005997 0.002378 0.000466 -0.000177 -0.000925 12 H -0.004346 0.002457 -0.001001 -0.000100 -0.000022 0.000336 13 H 0.014529 -0.005041 0.000965 0.000043 -0.000055 0.000200 14 H -0.005041 -0.001759 -0.000106 -0.000002 0.000049 -0.000087 15 C 0.000965 -0.000106 0.020634 0.008634 -0.006366 -0.004295 16 H 0.000043 -0.000002 0.008634 0.011827 -0.002446 -0.006070 17 H -0.000055 0.000049 -0.006366 -0.002446 -0.001083 0.004658 18 H 0.000200 -0.000087 -0.004295 -0.006070 0.004658 0.001695 19 O -0.003487 0.001403 0.007213 0.004527 0.000646 -0.000039 20 O 0.002907 -0.000259 -0.000138 -0.000454 -0.000070 -0.000289 21 O 0.002144 -0.001019 0.000508 0.000061 -0.000016 -0.000095 22 H -0.000839 0.000372 0.000066 0.000021 -0.000008 -0.000020 19 20 21 22 1 H 0.004805 -0.003567 0.000025 0.000004 2 C -0.014282 -0.006671 0.000288 -0.000005 3 H 0.001561 -0.005957 0.000057 0.000008 4 H -0.001449 0.002345 -0.000002 -0.000016 5 C 0.012642 0.027298 -0.001296 -0.000084 6 C -0.021191 -0.004964 0.001307 -0.000579 7 H 0.008436 -0.010372 -0.002166 0.000232 8 H -0.008470 0.005248 0.003818 -0.000381 9 C 0.013090 -0.006003 -0.004028 0.001040 10 H 0.001082 -0.000554 -0.001051 0.000202 11 C -0.009108 0.005193 0.000521 0.000211 12 H 0.001696 -0.002776 -0.000606 0.000165 13 H -0.003487 0.002907 0.002144 -0.000839 14 H 0.001403 -0.000259 -0.001019 0.000372 15 C 0.007213 -0.000138 0.000508 0.000066 16 H 0.004527 -0.000454 0.000061 0.000021 17 H 0.000646 -0.000070 -0.000016 -0.000008 18 H -0.000039 -0.000289 -0.000095 -0.000020 19 O 0.473444 -0.180234 -0.001025 0.000042 20 O -0.180234 0.883112 0.000963 -0.000033 21 O -0.001025 0.000963 0.001660 -0.000370 22 H 0.000042 -0.000033 -0.000370 0.000351 Mulliken charges and spin densities: 1 2 1 H 0.277078 -0.000045 2 C -1.577925 -0.000604 3 H 0.260413 -0.004621 4 H 0.252198 0.000337 5 C 2.221410 0.002089 6 C -0.477842 0.006076 7 H 0.370786 -0.004988 8 H 0.273745 -0.001982 9 C 0.496548 0.001207 10 H 0.086929 0.000425 11 C -1.076931 0.006536 12 H 0.319270 -0.001527 13 H 0.224394 -0.000158 14 H 0.238265 -0.005893 15 C -1.315625 0.005386 16 H 0.159054 0.001734 17 H 0.324318 0.000020 18 H 0.309777 -0.000077 19 O -0.328580 0.291302 20 O -0.446586 0.704725 21 O -0.684239 -0.000322 22 H 0.093543 0.000378 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.788236 -0.004932 5 C 2.221410 0.002089 6 C 0.166688 -0.000893 9 C 0.583478 0.001632 11 C -0.295002 -0.001041 15 C -0.522476 0.007063 19 O -0.328580 0.291302 20 O -0.446586 0.704725 21 O -0.590696 0.000056 Electronic spatial extent (au): = 1345.5638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5270 Y= -2.0954 Z= 1.6688 Tot= 2.7300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0386 YY= -59.8999 ZZ= -57.0737 XY= -5.8588 XZ= -3.6659 YZ= -0.7353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2988 YY= -3.5625 ZZ= -0.7363 XY= -5.8588 XZ= -3.6659 YZ= -0.7353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9346 YYY= -2.5438 ZZZ= -0.9773 XYY= -2.7050 XXY= 1.5530 XXZ= 9.7536 XZZ= 4.5647 YZZ= 2.7126 YYZ= 0.5898 XYZ= 3.5609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.2789 YYYY= -428.9521 ZZZZ= -302.6253 XXXY= 11.4762 XXXZ= -13.0754 YYYX= 2.2194 YYYZ= 0.5654 ZZZX= -0.1293 ZZZY= -2.9423 XXYY= -253.7867 XXZZ= -227.3268 YYZZ= -121.5726 XXYZ= -7.9267 YYXZ= 0.6722 ZZXY= 2.1270 N-N= 5.105806134918D+02 E-N=-2.101330961888D+03 KE= 4.593272781486D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.12366 -0.40095 -0.37481 2 C(13) 0.00294 3.30210 1.17827 1.10146 3 H(1) -0.00008 -0.34977 -0.12481 -0.11667 4 H(1) -0.00041 -1.81127 -0.64631 -0.60418 5 C(13) -0.00953 -10.71643 -3.82389 -3.57462 6 C(13) 0.00279 3.14104 1.12080 1.04774 7 H(1) -0.00021 -0.93980 -0.33534 -0.31348 8 H(1) -0.00038 -1.68633 -0.60172 -0.56250 9 C(13) -0.00036 -0.40130 -0.14320 -0.13386 10 H(1) 0.00020 0.89261 0.31851 0.29774 11 C(13) -0.00015 -0.16835 -0.06007 -0.05616 12 H(1) 0.00002 0.07427 0.02650 0.02478 13 H(1) -0.00009 -0.41817 -0.14921 -0.13949 14 H(1) 0.00005 0.24047 0.08581 0.08021 15 C(13) -0.00106 -1.19632 -0.42688 -0.39905 16 H(1) -0.00006 -0.28708 -0.10244 -0.09576 17 H(1) -0.00045 -2.02371 -0.72211 -0.67504 18 H(1) -0.00012 -0.54604 -0.19484 -0.18214 19 O(17) 0.04000 -24.24556 -8.65142 -8.08745 20 O(17) 0.04021 -24.37469 -8.69750 -8.13052 21 O(17) 0.00165 -0.99876 -0.35638 -0.33315 22 H(1) 0.00004 0.20024 0.07145 0.06679 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001776 0.003687 -0.005463 2 Atom -0.005913 0.002576 0.003336 3 Atom -0.006535 0.006267 0.000268 4 Atom -0.003177 0.005683 -0.002506 5 Atom -0.007009 0.014344 -0.007335 6 Atom 0.003926 -0.003909 -0.000017 7 Atom 0.000446 0.001774 -0.002221 8 Atom -0.001647 0.004134 -0.002487 9 Atom 0.003587 -0.000209 -0.003378 10 Atom 0.001374 0.000239 -0.001613 11 Atom 0.006753 -0.005076 -0.001677 12 Atom 0.007541 -0.006460 -0.001080 13 Atom 0.003171 -0.001958 -0.001212 14 Atom 0.009653 -0.004785 -0.004867 15 Atom -0.003807 0.006329 -0.002522 16 Atom -0.003647 0.003509 0.000138 17 Atom -0.002134 0.003769 -0.001635 18 Atom -0.003325 0.001505 0.001819 19 Atom 1.562026 -0.719948 -0.842078 20 Atom 2.845100 -1.375335 -1.469766 21 Atom 0.002811 -0.001075 -0.001737 22 Atom 0.001668 -0.000614 -0.001054 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008091 -0.001145 0.001349 2 Atom -0.008197 -0.012973 0.009233 3 Atom -0.005023 -0.003324 0.008360 4 Atom -0.001301 -0.000797 0.002105 5 Atom 0.004096 0.000204 0.000745 6 Atom 0.007225 0.016005 0.002220 7 Atom 0.009923 0.007086 0.005840 8 Atom 0.003175 0.001442 0.002344 9 Atom 0.004434 -0.000479 -0.000422 10 Atom 0.003108 -0.001391 -0.001194 11 Atom 0.000203 -0.001174 -0.001673 12 Atom -0.000362 -0.008235 -0.000182 13 Atom 0.000264 -0.001680 -0.000212 14 Atom -0.000893 -0.000979 -0.000527 15 Atom 0.001082 -0.001043 -0.005899 16 Atom -0.002312 0.001683 -0.005965 17 Atom 0.000822 -0.000377 -0.002388 18 Atom 0.002633 -0.002740 -0.006464 19 Atom -0.394681 -0.203962 0.062432 20 Atom -0.714827 -0.364452 0.083686 21 Atom 0.002292 0.001206 0.000411 22 Atom 0.001098 0.000055 0.000025 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.019 -1.077 -1.007 -0.0525 -0.1870 0.9809 1 H(1) Bbb -0.0054 -2.886 -1.030 -0.963 0.7491 0.6422 0.1625 Bcc 0.0111 5.905 2.107 1.970 -0.6604 0.7434 0.1064 Baa -0.0152 -2.042 -0.728 -0.681 0.8395 0.1107 0.5320 2 C(13) Bbb -0.0056 -0.747 -0.266 -0.249 0.2243 0.8211 -0.5248 Bcc 0.0208 2.788 0.995 0.930 -0.4949 0.5599 0.6645 Baa -0.0083 -4.438 -1.583 -1.480 0.9576 0.2654 0.1123 3 H(1) Bbb -0.0056 -2.990 -1.067 -0.997 0.0577 -0.5584 0.8276 Bcc 0.0139 7.428 2.650 2.478 -0.2823 0.7860 0.5500 Baa -0.0037 -1.978 -0.706 -0.660 0.8221 -0.0137 0.5692 4 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.5493 -0.2825 0.7864 Bcc 0.0064 3.422 1.221 1.141 -0.1500 0.9592 0.2398 Baa -0.0078 -1.044 -0.372 -0.348 0.9726 -0.1749 -0.1531 5 C(13) Bbb -0.0074 -0.987 -0.352 -0.329 0.1445 -0.0612 0.9876 Bcc 0.0151 2.030 0.724 0.677 0.1821 0.9827 0.0343 Baa -0.0152 -2.035 -0.726 -0.679 0.6770 -0.3022 -0.6711 6 C(13) Bbb -0.0049 -0.660 -0.235 -0.220 -0.0006 0.9116 -0.4112 Bcc 0.0201 2.694 0.961 0.899 0.7360 0.2788 0.6169 Baa -0.0093 -4.963 -1.771 -1.656 0.7811 -0.5089 -0.3619 7 H(1) Bbb -0.0064 -3.412 -1.218 -1.138 -0.0011 -0.5806 0.8142 Bcc 0.0157 8.375 2.989 2.794 0.6245 0.6355 0.4541 Baa -0.0036 -1.904 -0.679 -0.635 -0.6130 0.0124 0.7900 8 H(1) Bbb -0.0028 -1.499 -0.535 -0.500 0.6831 -0.4940 0.5379 Bcc 0.0064 3.403 1.214 1.135 0.3969 0.8694 0.2944 Baa -0.0034 -0.462 -0.165 -0.154 -0.1005 0.2631 0.9595 9 C(13) Bbb -0.0031 -0.417 -0.149 -0.139 -0.5445 0.7926 -0.2743 Bcc 0.0066 0.879 0.314 0.293 0.8327 0.5500 -0.0636 Baa -0.0024 -1.257 -0.449 -0.419 -0.6081 0.7844 0.1219 10 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.2997 0.0846 0.9503 Bcc 0.0045 2.408 0.859 0.803 0.7351 0.6144 -0.2865 Baa -0.0058 -0.774 -0.276 -0.258 0.0210 0.9232 0.3838 11 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.1451 -0.3826 0.9124 Bcc 0.0069 0.930 0.332 0.310 0.9892 0.0365 -0.1420 Baa -0.0067 -3.554 -1.268 -1.185 0.2668 0.8664 0.4221 12 H(1) Bbb -0.0059 -3.130 -1.117 -1.044 0.4437 -0.4992 0.7443 Bcc 0.0125 6.684 2.385 2.230 0.8555 -0.0113 -0.5176 Baa -0.0020 -1.083 -0.387 -0.361 0.0886 0.9048 0.4166 13 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.3144 -0.4222 0.8502 Bcc 0.0038 2.005 0.716 0.669 0.9452 0.0557 -0.3218 Baa -0.0055 -2.919 -1.042 -0.974 0.0873 0.6760 0.7317 14 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 -0.0006 0.7345 -0.6786 Bcc 0.0098 5.212 1.860 1.739 0.9962 -0.0588 -0.0645 Baa -0.0056 -0.751 -0.268 -0.250 0.2626 0.4087 0.8741 15 C(13) Bbb -0.0038 -0.515 -0.184 -0.172 0.9589 -0.2118 -0.1891 Bcc 0.0094 1.266 0.452 0.422 0.1078 0.8878 -0.4475 Baa -0.0044 -2.349 -0.838 -0.784 0.4722 0.6144 0.6320 16 H(1) Bbb -0.0043 -2.284 -0.815 -0.762 0.8520 -0.1345 -0.5059 Bcc 0.0087 4.634 1.653 1.546 -0.2259 0.7774 -0.5870 Baa -0.0026 -1.361 -0.486 -0.454 0.1989 0.3236 0.9251 17 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.9715 -0.1895 -0.1426 Bcc 0.0048 2.556 0.912 0.853 0.1292 0.9270 -0.3521 Baa -0.0048 -2.564 -0.915 -0.855 0.0810 0.6965 0.7130 18 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.9540 -0.2614 0.1470 Bcc 0.0093 4.948 1.766 1.651 -0.2887 -0.6683 0.6856 Baa -0.8693 62.900 22.444 20.981 0.0265 -0.3251 0.9453 19 O(17) Bbb -0.7771 56.228 20.063 18.756 0.1846 0.9310 0.3150 Bcc 1.6463 -119.128 -42.508 -39.737 0.9825 -0.1661 -0.0847 Baa -1.5206 110.030 39.262 36.702 -0.0424 -0.6473 0.7611 20 O(17) Bbb -1.4735 106.620 38.045 35.565 0.1776 0.7447 0.6433 Bcc 2.9941 -216.650 -77.306 -72.267 0.9832 -0.1624 -0.0833 Baa -0.0022 0.161 0.057 0.054 -0.4543 0.7239 0.5192 21 O(17) Bbb -0.0019 0.139 0.050 0.047 0.0588 -0.5572 0.8283 Bcc 0.0041 -0.300 -0.107 -0.100 0.8889 0.4068 0.2106 Baa -0.0011 -0.565 -0.201 -0.188 -0.2730 0.7107 -0.6483 22 H(1) Bbb -0.0011 -0.562 -0.201 -0.187 -0.2558 0.5960 0.7611 Bcc 0.0021 1.127 0.402 0.376 0.9274 0.3736 0.0191 --------------------------------------------------------------------------------- 1\1\GINC-NODE145\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,3.0847439 97,-0.6460187008,-0.3891869712\C,2.1201996522,-0.8430739867,-0.8560746 193\H,2.0793163999,-0.3245795324,-1.8118688213\H,2.0338091552,-1.91421 56739,-1.0351887087\C,0.9884877096,-0.3859714607,0.0499839409\C,-0.352 768199,-0.5171221804,-0.6664766716\H,-0.3553742589,0.1692203155,-1.514 8192361\H,-0.3979944075,-1.5260518856,-1.0800524099\C,-1.6267742951,-0 .3059372363,0.1424824966\H,-1.6259177091,-0.9906029625,0.99909822\C,-1 .8205437575,1.1148632946,0.6456726201\H,-1.0545441771,1.3890266141,1.3 693146896\H,-2.7921669272,1.2130018834,1.1346408436\H,-1.774326588,1.8 21309116,-0.1833033386\C,1.0419867066,-1.0751674485,1.4018996826\H,2.0 454050382,-1.01408944,1.8211357172\H,0.778399792,-2.1259808022,1.28661 51252\H,0.3481399074,-0.6222886825,2.1081887817\O,1.2388260024,1.03458 3266,0.3968414275\O,1.2722563898,1.8205110514,-0.6339815407\O,-2.67721 109,-0.6823546298,-0.741298333\H,-3.5152813409,-0.4775269186,-0.326346 8946\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0496986\S2=0.754598\S 2-1=0.\S2A=0.750014\RMSD=3.671e-09\RMSF=9.703e-06\Dipole=-0.1982097,-0 .8218745,0.6624831\Quadrupole=3.2195826,-2.7102598,-0.5093228,-4.33719 02,-2.7188757,-0.5261231\PG=C01 [X(C6H13O3)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 5 days 22 hours 6 minutes 10.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 21:46:54 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r20.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,3.084743997,-0.6460187008,-0.3891869712 C,0,2.1201996522,-0.8430739867,-0.8560746193 H,0,2.0793163999,-0.3245795324,-1.8118688213 H,0,2.0338091552,-1.9142156739,-1.0351887087 C,0,0.9884877096,-0.3859714607,0.0499839409 C,0,-0.352768199,-0.5171221804,-0.6664766716 H,0,-0.3553742589,0.1692203155,-1.5148192361 H,0,-0.3979944075,-1.5260518856,-1.0800524099 C,0,-1.6267742951,-0.3059372363,0.1424824966 H,0,-1.6259177091,-0.9906029625,0.99909822 C,0,-1.8205437575,1.1148632946,0.6456726201 H,0,-1.0545441771,1.3890266141,1.3693146896 H,0,-2.7921669272,1.2130018834,1.1346408436 H,0,-1.774326588,1.821309116,-0.1833033386 C,0,1.0419867066,-1.0751674485,1.4018996826 H,0,2.0454050382,-1.01408944,1.8211357172 H,0,0.778399792,-2.1259808022,1.2866151252 H,0,0.3481399074,-0.6222886825,2.1081887817 O,0,1.2388260024,1.034583266,0.3968414275 O,0,1.2722563898,1.8205110514,-0.6339815407 O,0,-2.67721109,-0.6823546298,-0.741298333 H,0,-3.5152813409,-0.4775269186,-0.3263468946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0881 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5201 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5263 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5184 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5238 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5197 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4234 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0895 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0887 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2967 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9573 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.873 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5702 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.4431 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7294 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6282 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5492 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.4028 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 111.5912 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.5578 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.1993 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8962 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 102.7389 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.2397 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.0826 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.2679 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.664 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.8775 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.1367 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.1175 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 114.3274 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 104.5198 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.976 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 108.6913 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.0219 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.4549 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.2242 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.4061 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 107.7998 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.203 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.6594 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.4696 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5754 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.4896 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.5239 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.3055 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.4006 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5063 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.6826 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 173.6647 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -58.1976 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 53.7621 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 53.0554 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -178.8069 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -66.8472 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -66.796 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 61.3417 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 173.3014 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -64.6167 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 50.0373 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 171.0506 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 168.6855 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -76.6605 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 44.3528 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 53.8669 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 168.5209 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -70.4658 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 49.2811 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -70.234 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 169.7625 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 175.3599 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 55.8448 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -64.1587 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -65.6854 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 174.7995 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 54.796 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 60.4566 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -59.7671 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 178.3115 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.71 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 66.5929 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -171.8226 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -179.7273 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -57.4244 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) 64.1601 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) 65.2756 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -172.4215 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -50.837 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -65.5415 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 174.8009 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 54.7448 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 56.8385 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -62.8191 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 177.1248 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 176.5212 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 56.8636 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -63.1926 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -173.5957 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 69.9959 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) -49.8566 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 3.084744 -0.646019 -0.389187 2 6 0 2.120200 -0.843074 -0.856075 3 1 0 2.079316 -0.324580 -1.811869 4 1 0 2.033809 -1.914216 -1.035189 5 6 0 0.988488 -0.385971 0.049984 6 6 0 -0.352768 -0.517122 -0.666477 7 1 0 -0.355374 0.169220 -1.514819 8 1 0 -0.397994 -1.526052 -1.080052 9 6 0 -1.626774 -0.305937 0.142482 10 1 0 -1.625918 -0.990603 0.999098 11 6 0 -1.820544 1.114863 0.645673 12 1 0 -1.054544 1.389027 1.369315 13 1 0 -2.792167 1.213002 1.134641 14 1 0 -1.774327 1.821309 -0.183303 15 6 0 1.041987 -1.075167 1.401900 16 1 0 2.045405 -1.014089 1.821136 17 1 0 0.778400 -2.125981 1.286615 18 1 0 0.348140 -0.622289 2.108189 19 8 0 1.238826 1.034583 0.396841 20 8 0 1.272256 1.820511 -0.633982 21 8 0 -2.677211 -0.682355 -0.741298 22 1 0 -3.515281 -0.477527 -0.326347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089569 0.000000 3 H 1.771505 1.088141 0.000000 4 H 1.769211 1.089445 1.769815 0.000000 5 C 2.157495 1.520084 2.158743 2.146119 0.000000 6 C 3.451086 2.501552 2.695187 2.789905 1.526265 7 H 3.710266 2.754478 2.501958 3.206080 2.136074 8 H 3.658035 2.618764 2.848887 2.462997 2.121108 9 C 4.753602 3.914773 4.189862 4.168134 2.618121 10 H 4.923049 4.182921 4.698285 4.287772 2.846316 11 C 5.313519 4.649540 4.829122 5.182340 3.240063 12 H 4.936339 4.473659 4.783038 5.121618 3.010852 13 H 6.349495 5.685221 5.897239 6.146356 4.245768 14 H 5.453500 4.766434 4.701875 5.402014 3.543960 15 C 2.750458 2.512938 3.459443 2.761723 1.518397 16 H 2.470066 2.683709 3.698012 2.994821 2.156058 17 H 3.212137 2.835030 3.812877 2.647956 2.145000 18 H 3.704922 3.460607 4.295632 3.793597 2.168432 19 O 2.617189 2.423265 2.726197 3.373147 1.483562 20 O 3.070636 2.804107 2.576854 3.832638 2.327423 21 O 5.772818 4.801474 4.888627 4.878275 3.761824 22 H 6.602475 5.672114 5.790483 5.775720 4.520392 6 7 8 9 10 6 C 0.000000 7 H 1.091219 0.000000 8 H 1.091343 1.750653 0.000000 9 C 1.523846 2.142168 2.119710 0.000000 10 H 2.149240 3.046186 2.473331 1.096612 0.000000 11 C 2.557240 2.776452 3.460666 1.519678 2.143776 12 H 2.875820 3.208581 3.863695 2.169209 2.475109 13 H 3.491134 3.747943 4.259031 2.156315 2.496875 14 H 2.778947 2.552598 3.728710 2.157101 3.054005 15 C 2.556352 3.465309 2.904639 3.049612 2.699466 16 H 3.490906 4.276980 3.827427 4.099300 3.762301 17 H 2.771739 3.794921 2.710154 3.225905 2.674414 18 H 2.863756 3.774600 3.396820 2.804348 2.294045 19 O 2.464063 2.635294 3.378942 3.173856 3.559614 20 O 2.847155 2.480286 3.766723 3.678187 4.355310 21 O 2.331509 2.591224 2.453856 1.423438 2.056506 22 H 3.180998 3.437406 3.374160 1.953382 2.364265 11 12 13 14 15 11 C 0.000000 12 H 1.088843 0.000000 13 H 1.092141 1.762211 0.000000 14 H 1.090139 1.765100 1.772855 0.000000 15 C 3.682689 3.235546 4.473017 4.339823 0.000000 16 H 4.567244 3.948265 5.369666 5.162132 1.089191 17 H 4.203378 3.965073 4.890894 4.925258 1.089485 18 H 3.140038 2.561025 3.765317 3.965724 1.088746 19 O 3.070522 2.516124 4.101839 3.167743 2.345194 20 O 3.420653 3.100544 4.473995 3.079737 3.547223 21 O 2.426429 3.373182 2.669221 2.719355 4.310456 22 H 2.520449 3.523424 2.348461 2.887219 4.910469 16 17 18 19 20 16 H 0.000000 17 H 1.768422 0.000000 18 H 1.765394 1.766691 0.000000 19 O 2.622259 3.315547 2.543080 0.000000 20 O 3.828880 4.416716 3.786920 1.296687 0.000000 21 O 5.383235 4.258842 4.156433 4.424769 4.676981 22 H 5.985049 4.873884 4.568801 5.040934 5.319411 21 22 21 O 0.000000 22 H 0.957341 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.087777 -0.667153 -0.359211 2 6 0 2.124760 -0.855343 -0.832860 3 1 0 2.092796 -0.331103 -1.785856 4 1 0 2.032610 -1.924861 -1.018680 5 6 0 0.990672 -0.396234 0.069205 6 6 0 -0.347156 -0.514675 -0.655827 7 1 0 -0.340407 0.176542 -1.500179 8 1 0 -0.396369 -1.520897 -1.075499 9 6 0 -1.624526 -0.300006 0.146886 10 1 0 -1.633062 -0.989584 0.999510 11 6 0 -1.812206 1.119084 0.657160 12 1 0 -1.048745 1.384171 1.386841 13 1 0 -2.786043 1.220620 1.141004 14 1 0 -1.756622 1.829981 -0.167424 15 6 0 1.031836 -1.093530 1.417394 16 1 0 2.033141 -1.041287 1.842832 17 1 0 0.762250 -2.141955 1.294485 18 1 0 0.336745 -0.640296 2.122230 19 8 0 1.248001 1.020670 0.425745 20 8 0 1.292491 1.812289 -0.600294 21 8 0 -2.672123 -0.664602 -0.745183 22 1 0 -3.511298 -0.456810 -0.333954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706767 1.1206259 0.9932218 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.5962091411 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.5806134918 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r20.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049698565 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11144395D+03 **** Warning!!: The largest beta MO coefficient is 0.11765181D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 6.69D+01 1.34D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.06D+01 5.03D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.29D-01 9.66D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 8.20D-03 1.21D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-04 9.76D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 9.83D-07 7.82D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.69D-09 6.75D-06. 41 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.07D-10 6.73D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.71D-13 6.13D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-14 7.75D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 9.22D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 511 with 69 vectors. Isotropic polarizability for W= 0.000000 87.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36717 -19.31771 -19.25479 -10.36590 -10.34348 Alpha occ. eigenvalues -- -10.29201 -10.28889 -10.28601 -10.27669 -1.30395 Alpha occ. eigenvalues -- -1.13139 -0.99484 -0.89670 -0.86077 -0.80977 Alpha occ. eigenvalues -- -0.79817 -0.71265 -0.66429 -0.62053 -0.60273 Alpha occ. eigenvalues -- -0.58574 -0.58178 -0.54951 -0.53567 -0.52713 Alpha occ. eigenvalues -- -0.49957 -0.49492 -0.48353 -0.47474 -0.45944 Alpha occ. eigenvalues -- -0.44983 -0.44252 -0.43340 -0.40901 -0.36504 Alpha occ. eigenvalues -- -0.36044 -0.35903 Alpha virt. eigenvalues -- 0.02716 0.03295 0.03837 0.04198 0.05243 Alpha virt. eigenvalues -- 0.05432 0.05475 0.06083 0.06694 0.07466 Alpha virt. eigenvalues -- 0.07812 0.08413 0.08503 0.09952 0.10614 Alpha virt. eigenvalues -- 0.10991 0.11609 0.12054 0.12317 0.12769 Alpha virt. eigenvalues -- 0.12833 0.13533 0.13779 0.14116 0.14748 Alpha virt. eigenvalues -- 0.14986 0.15246 0.15532 0.16126 0.16434 Alpha virt. eigenvalues -- 0.16808 0.17429 0.18420 0.18630 0.19536 Alpha virt. eigenvalues -- 0.19813 0.20048 0.20666 0.21862 0.22086 Alpha virt. eigenvalues -- 0.22388 0.22790 0.23270 0.24031 0.24203 Alpha virt. eigenvalues -- 0.24478 0.24790 0.25914 0.26167 0.26438 Alpha virt. eigenvalues -- 0.26826 0.27032 0.27732 0.28715 0.28981 Alpha virt. eigenvalues -- 0.29208 0.29597 0.30261 0.30801 0.31452 Alpha virt. eigenvalues -- 0.31515 0.32510 0.32758 0.33118 0.33522 Alpha virt. eigenvalues -- 0.33997 0.34590 0.35167 0.35353 0.35877 Alpha virt. eigenvalues -- 0.36018 0.36506 0.37151 0.37464 0.37703 Alpha virt. eigenvalues -- 0.38270 0.38582 0.38914 0.39530 0.40010 Alpha virt. eigenvalues -- 0.40534 0.40805 0.41287 0.41798 0.42284 Alpha virt. eigenvalues -- 0.42807 0.43620 0.43850 0.44289 0.44858 Alpha virt. eigenvalues -- 0.45054 0.45470 0.46021 0.46297 0.47001 Alpha virt. eigenvalues -- 0.47694 0.48296 0.48583 0.48795 0.49300 Alpha virt. eigenvalues -- 0.49495 0.49915 0.50469 0.50894 0.51899 Alpha virt. eigenvalues -- 0.52254 0.52390 0.53223 0.53441 0.54118 Alpha virt. eigenvalues -- 0.54350 0.54831 0.55681 0.56068 0.56169 Alpha virt. eigenvalues -- 0.56621 0.57693 0.58232 0.59025 0.59209 Alpha virt. eigenvalues -- 0.59619 0.60481 0.60596 0.60964 0.61183 Alpha virt. eigenvalues -- 0.62639 0.63396 0.63536 0.64375 0.64465 Alpha virt. eigenvalues -- 0.65752 0.66157 0.66522 0.67248 0.68053 Alpha virt. eigenvalues -- 0.68630 0.69174 0.70145 0.71172 0.72388 Alpha virt. eigenvalues -- 0.72845 0.73048 0.73921 0.74708 0.74772 Alpha virt. eigenvalues -- 0.75299 0.76027 0.76559 0.77704 0.78304 Alpha virt. eigenvalues -- 0.78607 0.79193 0.79688 0.80031 0.80639 Alpha virt. eigenvalues -- 0.81612 0.82131 0.82778 0.83365 0.84187 Alpha virt. eigenvalues -- 0.84394 0.85084 0.85501 0.86376 0.87442 Alpha virt. eigenvalues -- 0.88018 0.88620 0.89058 0.89605 0.90061 Alpha virt. eigenvalues -- 0.90731 0.91101 0.91530 0.92482 0.93189 Alpha virt. eigenvalues -- 0.93626 0.94280 0.95012 0.95346 0.95902 Alpha virt. eigenvalues -- 0.96308 0.96742 0.98205 0.98534 0.99190 Alpha virt. eigenvalues -- 0.99485 0.99582 1.00342 1.01065 1.01324 Alpha virt. eigenvalues -- 1.02168 1.02465 1.02773 1.03885 1.05322 Alpha virt. eigenvalues -- 1.05596 1.05815 1.06067 1.07286 1.07820 Alpha virt. eigenvalues -- 1.08140 1.08997 1.09540 1.10297 1.11372 Alpha virt. eigenvalues -- 1.11882 1.11911 1.12270 1.13637 1.14120 Alpha virt. eigenvalues -- 1.15559 1.15611 1.16118 1.16638 1.17840 Alpha virt. eigenvalues -- 1.18034 1.18953 1.19419 1.19822 1.20667 Alpha virt. eigenvalues -- 1.21825 1.22243 1.23162 1.23421 1.24242 Alpha virt. eigenvalues -- 1.25818 1.25952 1.26357 1.28402 1.29058 Alpha virt. eigenvalues -- 1.29308 1.30236 1.30418 1.31674 1.32398 Alpha virt. eigenvalues -- 1.32899 1.33235 1.34332 1.35036 1.35649 Alpha virt. eigenvalues -- 1.36599 1.38350 1.38615 1.39282 1.40493 Alpha virt. eigenvalues -- 1.40693 1.41094 1.42351 1.42947 1.43178 Alpha virt. eigenvalues -- 1.44189 1.44816 1.45895 1.46037 1.46568 Alpha virt. eigenvalues -- 1.47034 1.48445 1.49519 1.50047 1.50483 Alpha virt. eigenvalues -- 1.51236 1.51818 1.53360 1.53626 1.54565 Alpha virt. eigenvalues -- 1.54839 1.56121 1.56649 1.57408 1.57707 Alpha virt. eigenvalues -- 1.58239 1.59359 1.59815 1.60621 1.60826 Alpha virt. eigenvalues -- 1.61428 1.62413 1.62968 1.63521 1.64473 Alpha virt. eigenvalues -- 1.65244 1.65657 1.66257 1.66761 1.67023 Alpha virt. eigenvalues -- 1.67686 1.68169 1.69164 1.69415 1.70626 Alpha virt. eigenvalues -- 1.71688 1.73052 1.73350 1.74252 1.74878 Alpha virt. eigenvalues -- 1.76191 1.76299 1.76879 1.78009 1.78238 Alpha virt. eigenvalues -- 1.78777 1.79636 1.80199 1.80847 1.81553 Alpha virt. eigenvalues -- 1.82025 1.82450 1.83668 1.84420 1.84997 Alpha virt. eigenvalues -- 1.85723 1.86883 1.87213 1.88141 1.89000 Alpha virt. eigenvalues -- 1.89973 1.91541 1.91879 1.92461 1.92672 Alpha virt. eigenvalues -- 1.94061 1.95073 1.95982 1.96882 1.98416 Alpha virt. eigenvalues -- 1.98710 2.00666 2.01492 2.01531 2.03118 Alpha virt. eigenvalues -- 2.03646 2.04856 2.05555 2.06122 2.06747 Alpha virt. eigenvalues -- 2.07188 2.08441 2.09724 2.11073 2.12348 Alpha virt. eigenvalues -- 2.12608 2.13327 2.15463 2.15957 2.16452 Alpha virt. eigenvalues -- 2.16764 2.18061 2.19477 2.20229 2.22206 Alpha virt. eigenvalues -- 2.22455 2.22733 2.23124 2.23622 2.26309 Alpha virt. eigenvalues -- 2.26947 2.28137 2.28806 2.29874 2.30620 Alpha virt. eigenvalues -- 2.32362 2.32663 2.34190 2.34906 2.35787 Alpha virt. eigenvalues -- 2.36906 2.38216 2.39294 2.41018 2.42440 Alpha virt. eigenvalues -- 2.42753 2.43388 2.43752 2.47941 2.49216 Alpha virt. eigenvalues -- 2.49894 2.51212 2.52109 2.54356 2.55994 Alpha virt. eigenvalues -- 2.56682 2.58827 2.60412 2.61898 2.62807 Alpha virt. eigenvalues -- 2.63254 2.64166 2.67867 2.70159 2.70837 Alpha virt. eigenvalues -- 2.72100 2.75875 2.77401 2.78847 2.81412 Alpha virt. eigenvalues -- 2.84188 2.85854 2.87379 2.91219 2.92231 Alpha virt. eigenvalues -- 2.94740 2.96409 2.98888 3.00734 3.02398 Alpha virt. eigenvalues -- 3.02881 3.05344 3.06984 3.08553 3.09226 Alpha virt. eigenvalues -- 3.11714 3.14694 3.17567 3.19560 3.21078 Alpha virt. eigenvalues -- 3.24221 3.26369 3.27570 3.29666 3.31609 Alpha virt. eigenvalues -- 3.32034 3.33400 3.34312 3.36145 3.38389 Alpha virt. eigenvalues -- 3.39750 3.39966 3.42414 3.43573 3.44633 Alpha virt. eigenvalues -- 3.45570 3.46285 3.48651 3.48873 3.49861 Alpha virt. eigenvalues -- 3.50173 3.52655 3.52794 3.53120 3.54792 Alpha virt. eigenvalues -- 3.55877 3.57185 3.58425 3.58649 3.60163 Alpha virt. eigenvalues -- 3.60886 3.62322 3.62911 3.63461 3.63727 Alpha virt. eigenvalues -- 3.67202 3.68259 3.69214 3.69651 3.71661 Alpha virt. eigenvalues -- 3.72858 3.73565 3.74161 3.74788 3.75831 Alpha virt. eigenvalues -- 3.77393 3.79105 3.79930 3.80963 3.81171 Alpha virt. eigenvalues -- 3.82167 3.82863 3.83679 3.84310 3.85214 Alpha virt. eigenvalues -- 3.87366 3.87930 3.89149 3.90853 3.93518 Alpha virt. eigenvalues -- 3.93653 3.94835 3.96389 3.96575 3.97543 Alpha virt. eigenvalues -- 3.98068 3.99700 4.00209 4.01515 4.03512 Alpha virt. eigenvalues -- 4.03903 4.04779 4.05791 4.07076 4.07964 Alpha virt. eigenvalues -- 4.09475 4.10092 4.11230 4.12085 4.13354 Alpha virt. eigenvalues -- 4.15098 4.15659 4.17670 4.18839 4.20744 Alpha virt. eigenvalues -- 4.21316 4.22375 4.24408 4.25941 4.27143 Alpha virt. eigenvalues -- 4.28599 4.29740 4.31502 4.33020 4.34428 Alpha virt. eigenvalues -- 4.36553 4.37625 4.39524 4.41276 4.42427 Alpha virt. eigenvalues -- 4.43256 4.44207 4.45989 4.47197 4.49309 Alpha virt. eigenvalues -- 4.51874 4.53803 4.54127 4.55802 4.57376 Alpha virt. eigenvalues -- 4.58060 4.58877 4.59622 4.62554 4.62929 Alpha virt. eigenvalues -- 4.64400 4.64853 4.65749 4.66595 4.68650 Alpha virt. eigenvalues -- 4.69685 4.70580 4.73215 4.74038 4.74630 Alpha virt. eigenvalues -- 4.75667 4.76718 4.77235 4.78090 4.80899 Alpha virt. eigenvalues -- 4.83588 4.84189 4.85629 4.86367 4.88038 Alpha virt. eigenvalues -- 4.89527 4.91054 4.93586 4.94021 4.96650 Alpha virt. eigenvalues -- 4.97802 4.99225 5.01741 5.02519 5.05193 Alpha virt. eigenvalues -- 5.06305 5.06789 5.08371 5.09063 5.10172 Alpha virt. eigenvalues -- 5.10885 5.13187 5.13774 5.16390 5.17381 Alpha virt. eigenvalues -- 5.18783 5.19353 5.21838 5.23009 5.23964 Alpha virt. eigenvalues -- 5.25459 5.27307 5.27642 5.29135 5.31345 Alpha virt. eigenvalues -- 5.32001 5.34070 5.35869 5.36180 5.39869 Alpha virt. eigenvalues -- 5.40875 5.41948 5.42303 5.45387 5.46831 Alpha virt. eigenvalues -- 5.48607 5.49300 5.50054 5.51998 5.56159 Alpha virt. eigenvalues -- 5.58020 5.60464 5.61033 5.65050 5.65512 Alpha virt. eigenvalues -- 5.69164 5.70943 5.71881 5.80855 5.81996 Alpha virt. eigenvalues -- 5.85963 5.86735 5.88553 5.90470 5.92573 Alpha virt. eigenvalues -- 5.94638 5.95791 5.97050 5.98933 6.00843 Alpha virt. eigenvalues -- 6.01894 6.06366 6.07499 6.08961 6.09979 Alpha virt. eigenvalues -- 6.11469 6.14855 6.27044 6.30257 6.33891 Alpha virt. eigenvalues -- 6.36109 6.38570 6.46519 6.50912 6.52375 Alpha virt. eigenvalues -- 6.56899 6.58357 6.60768 6.60997 6.63223 Alpha virt. eigenvalues -- 6.63886 6.65589 6.68864 6.70791 6.71499 Alpha virt. eigenvalues -- 6.74428 6.76922 6.77838 6.81398 6.87011 Alpha virt. eigenvalues -- 6.88273 6.94589 7.01691 7.03422 7.05674 Alpha virt. eigenvalues -- 7.09634 7.15654 7.19734 7.22230 7.24155 Alpha virt. eigenvalues -- 7.28666 7.30551 7.37471 7.44178 7.49532 Alpha virt. eigenvalues -- 7.51090 7.64663 7.84181 7.92948 8.03353 Alpha virt. eigenvalues -- 8.30509 8.41996 13.81399 16.08532 16.29611 Alpha virt. eigenvalues -- 17.51634 17.76723 17.92225 18.36521 18.67854 Alpha virt. eigenvalues -- 19.77715 Beta occ. eigenvalues -- -19.35812 -19.30103 -19.25478 -10.36624 -10.34349 Beta occ. eigenvalues -- -10.29202 -10.28870 -10.28582 -10.27667 -1.27529 Beta occ. eigenvalues -- -1.13134 -0.97443 -0.88267 -0.85316 -0.80865 Beta occ. eigenvalues -- -0.79759 -0.71000 -0.65474 -0.61728 -0.58976 Beta occ. eigenvalues -- -0.57449 -0.55307 -0.54836 -0.53170 -0.50454 Beta occ. eigenvalues -- -0.49786 -0.49144 -0.47733 -0.47210 -0.45873 Beta occ. eigenvalues -- -0.44437 -0.43470 -0.42687 -0.40659 -0.36414 Beta occ. eigenvalues -- -0.34247 Beta virt. eigenvalues -- -0.02756 0.02717 0.03307 0.03847 0.04207 Beta virt. eigenvalues -- 0.05248 0.05444 0.05499 0.06102 0.06684 Beta virt. eigenvalues -- 0.07480 0.07842 0.08413 0.08513 0.09980 Beta virt. eigenvalues -- 0.10638 0.11047 0.11619 0.12075 0.12394 Beta virt. eigenvalues -- 0.12803 0.12849 0.13551 0.13825 0.14146 Beta virt. eigenvalues -- 0.14801 0.15012 0.15270 0.15548 0.16129 Beta virt. eigenvalues -- 0.16438 0.16831 0.17529 0.18680 0.18728 Beta virt. eigenvalues -- 0.19554 0.19962 0.20154 0.20718 0.21976 Beta virt. eigenvalues -- 0.22113 0.22517 0.23127 0.23409 0.24056 Beta virt. eigenvalues -- 0.24299 0.24548 0.24808 0.25977 0.26205 Beta virt. eigenvalues -- 0.26513 0.26880 0.27157 0.27944 0.28983 Beta virt. eigenvalues -- 0.29061 0.29324 0.29729 0.30353 0.31023 Beta virt. eigenvalues -- 0.31482 0.31577 0.32588 0.32777 0.33220 Beta virt. eigenvalues -- 0.33548 0.34047 0.34676 0.35205 0.35383 Beta virt. eigenvalues -- 0.35907 0.36055 0.36525 0.37151 0.37498 Beta virt. eigenvalues -- 0.37730 0.38290 0.38606 0.39000 0.39542 Beta virt. eigenvalues -- 0.40044 0.40575 0.40805 0.41326 0.41810 Beta virt. eigenvalues -- 0.42290 0.42822 0.43626 0.43851 0.44315 Beta virt. eigenvalues -- 0.44874 0.45088 0.45514 0.46027 0.46318 Beta virt. eigenvalues -- 0.47024 0.47699 0.48330 0.48628 0.48840 Beta virt. eigenvalues -- 0.49333 0.49578 0.49935 0.50490 0.50906 Beta virt. eigenvalues -- 0.51928 0.52276 0.52424 0.53220 0.53456 Beta virt. eigenvalues -- 0.54146 0.54361 0.54867 0.55762 0.56085 Beta virt. eigenvalues -- 0.56200 0.56653 0.57712 0.58287 0.59029 Beta virt. eigenvalues -- 0.59211 0.59639 0.60485 0.60632 0.61042 Beta virt. eigenvalues -- 0.61194 0.62661 0.63428 0.63576 0.64440 Beta virt. eigenvalues -- 0.64482 0.65804 0.66174 0.66582 0.67272 Beta virt. eigenvalues -- 0.68118 0.68650 0.69214 0.70273 0.71187 Beta virt. eigenvalues -- 0.72610 0.72874 0.73117 0.74039 0.74730 Beta virt. eigenvalues -- 0.74824 0.75319 0.76255 0.76612 0.77744 Beta virt. eigenvalues -- 0.78313 0.78745 0.79247 0.79756 0.80119 Beta virt. eigenvalues -- 0.80713 0.81613 0.82179 0.82826 0.83427 Beta virt. eigenvalues -- 0.84314 0.84512 0.85177 0.85545 0.86444 Beta virt. eigenvalues -- 0.87504 0.88083 0.88641 0.89090 0.89697 Beta virt. eigenvalues -- 0.90091 0.90766 0.91157 0.91562 0.92507 Beta virt. eigenvalues -- 0.93245 0.93752 0.94356 0.95050 0.95488 Beta virt. eigenvalues -- 0.95998 0.96403 0.96878 0.98324 0.98557 Beta virt. eigenvalues -- 0.99262 0.99514 0.99664 1.00443 1.01086 Beta virt. eigenvalues -- 1.01362 1.02235 1.02478 1.02918 1.03917 Beta virt. eigenvalues -- 1.05404 1.05686 1.05953 1.06161 1.07316 Beta virt. eigenvalues -- 1.07900 1.08186 1.09030 1.09598 1.10335 Beta virt. eigenvalues -- 1.11458 1.11918 1.11984 1.12331 1.13678 Beta virt. eigenvalues -- 1.14182 1.15596 1.15631 1.16131 1.16665 Beta virt. eigenvalues -- 1.17928 1.18098 1.18980 1.19432 1.19844 Beta virt. eigenvalues -- 1.20767 1.22011 1.22254 1.23206 1.23480 Beta virt. eigenvalues -- 1.24322 1.25855 1.25987 1.26390 1.28395 Beta virt. eigenvalues -- 1.29122 1.29330 1.30285 1.30471 1.31802 Beta virt. eigenvalues -- 1.32456 1.32958 1.33261 1.34409 1.35110 Beta virt. eigenvalues -- 1.35721 1.36633 1.38392 1.38678 1.39330 Beta virt. eigenvalues -- 1.40550 1.40748 1.41273 1.42418 1.43031 Beta virt. eigenvalues -- 1.43235 1.44285 1.44838 1.45943 1.46198 Beta virt. eigenvalues -- 1.46706 1.47105 1.48472 1.49611 1.50164 Beta virt. eigenvalues -- 1.50532 1.51288 1.51941 1.53506 1.53714 Beta virt. eigenvalues -- 1.54623 1.54945 1.56199 1.56682 1.57481 Beta virt. eigenvalues -- 1.57804 1.58345 1.59396 1.59845 1.60654 Beta virt. eigenvalues -- 1.60862 1.61508 1.62490 1.63008 1.63701 Beta virt. eigenvalues -- 1.64531 1.65285 1.65751 1.66282 1.66830 Beta virt. eigenvalues -- 1.67064 1.67739 1.68234 1.69250 1.69481 Beta virt. eigenvalues -- 1.70695 1.71702 1.73169 1.73392 1.74375 Beta virt. eigenvalues -- 1.74949 1.76237 1.76424 1.76966 1.78045 Beta virt. eigenvalues -- 1.78306 1.78844 1.79748 1.80391 1.80896 Beta virt. eigenvalues -- 1.81696 1.82076 1.82524 1.83718 1.84470 Beta virt. eigenvalues -- 1.85053 1.85781 1.87006 1.87330 1.88236 Beta virt. eigenvalues -- 1.89119 1.90047 1.91622 1.91954 1.92526 Beta virt. eigenvalues -- 1.92814 1.94128 1.95166 1.96103 1.97002 Beta virt. eigenvalues -- 1.98591 1.98900 2.00768 2.01600 2.01702 Beta virt. eigenvalues -- 2.03326 2.03833 2.04954 2.05609 2.06191 Beta virt. eigenvalues -- 2.06795 2.07385 2.08731 2.09865 2.11114 Beta virt. eigenvalues -- 2.12516 2.12833 2.13408 2.15632 2.16178 Beta virt. eigenvalues -- 2.16618 2.17300 2.18483 2.19656 2.20354 Beta virt. eigenvalues -- 2.22439 2.22554 2.22825 2.23476 2.24009 Beta virt. eigenvalues -- 2.26708 2.27257 2.28222 2.28959 2.30266 Beta virt. eigenvalues -- 2.30810 2.32668 2.33035 2.34615 2.35378 Beta virt. eigenvalues -- 2.36307 2.37124 2.38487 2.39431 2.41301 Beta virt. eigenvalues -- 2.42744 2.43056 2.43915 2.44077 2.48114 Beta virt. eigenvalues -- 2.49536 2.50142 2.51498 2.52285 2.54604 Beta virt. eigenvalues -- 2.56302 2.56918 2.59076 2.60637 2.62283 Beta virt. eigenvalues -- 2.63158 2.63682 2.64395 2.68256 2.70429 Beta virt. eigenvalues -- 2.71383 2.72403 2.76116 2.77615 2.79067 Beta virt. eigenvalues -- 2.81649 2.84534 2.85993 2.87462 2.91423 Beta virt. eigenvalues -- 2.92346 2.94913 2.96732 2.99097 3.00968 Beta virt. eigenvalues -- 3.02630 3.03157 3.05513 3.07142 3.08849 Beta virt. eigenvalues -- 3.09605 3.11999 3.14789 3.17849 3.19657 Beta virt. eigenvalues -- 3.21226 3.24437 3.26858 3.27761 3.30175 Beta virt. eigenvalues -- 3.31872 3.32352 3.33815 3.34420 3.36242 Beta virt. eigenvalues -- 3.38480 3.39830 3.40030 3.42457 3.43703 Beta virt. eigenvalues -- 3.44885 3.45686 3.46391 3.48780 3.48891 Beta virt. eigenvalues -- 3.49927 3.50396 3.52738 3.52948 3.53169 Beta virt. eigenvalues -- 3.54887 3.55968 3.57264 3.58470 3.58696 Beta virt. eigenvalues -- 3.60229 3.60930 3.62403 3.62976 3.63502 Beta virt. eigenvalues -- 3.63825 3.67247 3.68468 3.69270 3.69738 Beta virt. eigenvalues -- 3.71739 3.72922 3.73622 3.74236 3.74834 Beta virt. eigenvalues -- 3.75885 3.77430 3.79212 3.80008 3.81018 Beta virt. eigenvalues -- 3.81218 3.82238 3.82904 3.83719 3.84359 Beta virt. eigenvalues -- 3.85270 3.87417 3.87971 3.89195 3.90906 Beta virt. eigenvalues -- 3.93576 3.93692 3.94893 3.96428 3.96643 Beta virt. eigenvalues -- 3.97670 3.98123 3.99779 4.00248 4.01594 Beta virt. eigenvalues -- 4.03564 4.03992 4.04838 4.05836 4.07162 Beta virt. eigenvalues -- 4.08050 4.09559 4.10150 4.11292 4.12198 Beta virt. eigenvalues -- 4.13432 4.15169 4.15766 4.17724 4.18918 Beta virt. eigenvalues -- 4.20800 4.21379 4.22427 4.24514 4.26002 Beta virt. eigenvalues -- 4.27169 4.28666 4.29887 4.31713 4.33159 Beta virt. eigenvalues -- 4.34460 4.36592 4.37659 4.39626 4.41470 Beta virt. eigenvalues -- 4.42497 4.43359 4.44611 4.46163 4.47287 Beta virt. eigenvalues -- 4.49419 4.51929 4.53909 4.54590 4.55945 Beta virt. eigenvalues -- 4.57887 4.58116 4.59166 4.59694 4.62609 Beta virt. eigenvalues -- 4.63078 4.64775 4.64964 4.66412 4.66746 Beta virt. eigenvalues -- 4.68779 4.69722 4.70878 4.73389 4.74159 Beta virt. eigenvalues -- 4.74854 4.75917 4.76967 4.77438 4.78628 Beta virt. eigenvalues -- 4.81225 4.83886 4.84520 4.85715 4.86480 Beta virt. eigenvalues -- 4.88131 4.89673 4.91402 4.93833 4.94445 Beta virt. eigenvalues -- 4.96933 4.97949 4.99439 5.01764 5.02758 Beta virt. eigenvalues -- 5.05261 5.06449 5.06866 5.08475 5.09176 Beta virt. eigenvalues -- 5.10217 5.10990 5.13376 5.13833 5.16653 Beta virt. eigenvalues -- 5.17501 5.18831 5.19411 5.21899 5.23047 Beta virt. eigenvalues -- 5.24053 5.25515 5.27367 5.27669 5.29187 Beta virt. eigenvalues -- 5.31382 5.32123 5.34088 5.35973 5.36268 Beta virt. eigenvalues -- 5.39936 5.40962 5.42025 5.42378 5.45424 Beta virt. eigenvalues -- 5.46894 5.48661 5.49337 5.50094 5.52032 Beta virt. eigenvalues -- 5.56245 5.58063 5.60593 5.61094 5.65109 Beta virt. eigenvalues -- 5.65568 5.69272 5.70975 5.71916 5.81393 Beta virt. eigenvalues -- 5.82170 5.86218 5.86851 5.88872 5.90548 Beta virt. eigenvalues -- 5.92619 5.94733 5.95883 5.97337 5.98990 Beta virt. eigenvalues -- 6.01125 6.02179 6.06483 6.07979 6.10072 Beta virt. eigenvalues -- 6.11088 6.12454 6.15199 6.27813 6.32695 Beta virt. eigenvalues -- 6.37107 6.37424 6.40981 6.47031 6.51198 Beta virt. eigenvalues -- 6.54129 6.57315 6.58618 6.61132 6.61805 Beta virt. eigenvalues -- 6.64036 6.64743 6.66173 6.69727 6.71356 Beta virt. eigenvalues -- 6.73080 6.76184 6.77759 6.78296 6.82414 Beta virt. eigenvalues -- 6.92313 6.93271 6.95988 7.01783 7.03750 Beta virt. eigenvalues -- 7.09731 7.12004 7.15752 7.19826 7.24043 Beta virt. eigenvalues -- 7.27931 7.29834 7.30611 7.40295 7.45688 Beta virt. eigenvalues -- 7.49575 7.54193 7.64710 7.85282 7.93011 Beta virt. eigenvalues -- 8.04668 8.30518 8.43023 13.84118 16.08847 Beta virt. eigenvalues -- 16.30610 17.51632 17.76723 17.92266 18.36555 Beta virt. eigenvalues -- 18.67864 19.77757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418834 0.467148 -0.014909 0.004797 -0.073764 0.002074 2 C 0.467148 7.237073 0.465657 0.482648 -0.596604 -0.005239 3 H -0.014909 0.465657 0.380242 0.010467 -0.062141 -0.036834 4 H 0.004797 0.482648 0.010467 0.380104 -0.020313 -0.032442 5 C -0.073764 -0.596604 -0.062141 -0.020313 6.765472 -0.682282 6 C 0.002074 -0.005239 -0.036834 -0.032442 -0.682282 6.648169 7 H -0.003687 -0.142317 -0.029356 -0.008435 0.017605 0.277602 8 H 0.004220 -0.037658 -0.011298 -0.022067 -0.189721 0.437327 9 C -0.006700 0.000921 0.013945 0.008460 0.274319 -0.166187 10 H -0.001574 -0.007557 0.000994 -0.000610 0.042608 -0.128888 11 C 0.002594 0.005487 -0.001982 0.002702 -0.070053 0.099459 12 H 0.000602 -0.004110 -0.000595 0.000249 -0.005065 -0.008736 13 H 0.000158 0.001833 -0.000103 0.000105 -0.030082 0.019327 14 H 0.000531 0.002673 -0.000353 0.000095 0.011930 -0.006509 15 C -0.032348 -0.206743 -0.000046 -0.034850 -0.888452 -0.018120 16 H -0.021560 -0.069480 0.001698 -0.008383 -0.189517 0.026925 17 H 0.000346 -0.040076 -0.005566 -0.007376 -0.046150 0.029999 18 H -0.003395 0.035369 0.003005 0.004886 -0.007637 -0.096456 19 O -0.025530 -0.006294 0.014072 -0.007877 -0.347452 0.151131 20 O 0.004891 -0.005973 0.012709 -0.005285 -0.130944 0.011257 21 O 0.000072 -0.000511 -0.000087 0.000841 0.007271 -0.020957 22 H 0.000120 0.001680 0.000070 0.000085 -0.000437 -0.022776 7 8 9 10 11 12 1 H -0.003687 0.004220 -0.006700 -0.001574 0.002594 0.000602 2 C -0.142317 -0.037658 0.000921 -0.007557 0.005487 -0.004110 3 H -0.029356 -0.011298 0.013945 0.000994 -0.001982 -0.000595 4 H -0.008435 -0.022067 0.008460 -0.000610 0.002702 0.000249 5 C 0.017605 -0.189721 0.274319 0.042608 -0.070053 -0.005065 6 C 0.277602 0.437327 -0.166187 -0.128888 0.099459 -0.008736 7 H 0.701815 -0.071275 -0.126715 0.044323 -0.039393 0.011191 8 H -0.071275 0.714551 -0.238054 -0.010976 0.028863 -0.000777 9 C -0.126715 -0.238054 6.023549 0.327248 -0.083817 0.006892 10 H 0.044323 -0.010976 0.327248 0.798010 -0.115422 -0.001152 11 C -0.039393 0.028863 -0.083817 -0.115422 6.027977 0.352947 12 H 0.011191 -0.000777 0.006892 -0.001152 0.352947 0.335158 13 H -0.006934 0.004502 -0.064980 -0.054998 0.461343 -0.008960 14 H -0.016645 0.003998 0.003299 -0.007212 0.390691 -0.006517 15 C 0.051677 0.055010 -0.087885 0.013790 -0.022279 -0.004962 16 H 0.001973 0.005384 0.011429 0.003190 -0.003850 -0.003415 17 H 0.012516 -0.000610 -0.011023 -0.011338 -0.000601 0.000380 18 H -0.005485 -0.004196 -0.004591 -0.012063 0.002876 0.002065 19 O -0.015853 0.008391 -0.030203 -0.011902 0.007147 0.010871 20 O -0.018375 0.022722 -0.032131 -0.002223 0.018797 0.008450 21 O 0.005421 0.030981 -0.342356 0.083598 0.007231 0.002775 22 H -0.010440 -0.003058 0.028030 -0.034776 0.006212 -0.006559 13 14 15 16 17 18 1 H 0.000158 0.000531 -0.032348 -0.021560 0.000346 -0.003395 2 C 0.001833 0.002673 -0.206743 -0.069480 -0.040076 0.035369 3 H -0.000103 -0.000353 -0.000046 0.001698 -0.005566 0.003005 4 H 0.000105 0.000095 -0.034850 -0.008383 -0.007376 0.004886 5 C -0.030082 0.011930 -0.888452 -0.189517 -0.046150 -0.007637 6 C 0.019327 -0.006509 -0.018120 0.026925 0.029999 -0.096456 7 H -0.006934 -0.016645 0.051677 0.001973 0.012516 -0.005485 8 H 0.004502 0.003998 0.055010 0.005384 -0.000610 -0.004196 9 C -0.064980 0.003299 -0.087885 0.011429 -0.011023 -0.004591 10 H -0.054998 -0.007212 0.013790 0.003190 -0.011338 -0.012063 11 C 0.461343 0.390691 -0.022279 -0.003850 -0.000601 0.002876 12 H -0.008960 -0.006517 -0.004962 -0.003415 0.000380 0.002065 13 H 0.430170 -0.000614 0.001780 -0.000219 0.000076 0.001496 14 H -0.000614 0.383138 -0.003423 -0.000686 0.000055 0.001305 15 C 0.001780 -0.003423 7.086158 0.584273 0.398404 0.325951 16 H -0.000219 -0.000686 0.584273 0.516527 -0.001906 -0.042825 17 H 0.000076 0.000055 0.398404 -0.001906 0.396305 -0.031361 18 H 0.001496 0.001305 0.325951 -0.042825 -0.031361 0.497855 19 O 0.002371 -0.003381 0.072902 0.034926 -0.005359 0.028312 20 O 0.004259 -0.004700 0.023450 -0.003394 0.001161 -0.005826 21 O 0.003022 -0.000795 0.001544 0.000086 -0.001639 0.000222 22 H 0.012053 0.014855 -0.000203 -0.000229 -0.000555 0.000715 19 20 21 22 1 H -0.025530 0.004891 0.000072 0.000120 2 C -0.006294 -0.005973 -0.000511 0.001680 3 H 0.014072 0.012709 -0.000087 0.000070 4 H -0.007877 -0.005285 0.000841 0.000085 5 C -0.347452 -0.130944 0.007271 -0.000437 6 C 0.151131 0.011257 -0.020957 -0.022776 7 H -0.015853 -0.018375 0.005421 -0.010440 8 H 0.008391 0.022722 0.030981 -0.003058 9 C -0.030203 -0.032131 -0.342356 0.028030 10 H -0.011902 -0.002223 0.083598 -0.034776 11 C 0.007147 0.018797 0.007231 0.006212 12 H 0.010871 0.008450 0.002775 -0.006559 13 H 0.002371 0.004259 0.003022 0.012053 14 H -0.003381 -0.004700 -0.000795 0.014855 15 C 0.072902 0.023450 0.001544 -0.000203 16 H 0.034926 -0.003394 0.000086 -0.000229 17 H -0.005359 0.001161 -0.001639 -0.000555 18 H 0.028312 -0.005826 0.000222 0.000715 19 O 8.782733 -0.329298 -0.001023 -0.000104 20 O -0.329298 8.875188 0.001697 0.000155 21 O -0.001023 0.001697 8.722630 0.184214 22 H -0.000104 0.000155 0.184214 0.737406 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003292 0.002989 0.001704 -0.003797 -0.011202 -0.000669 2 C 0.002989 0.008232 -0.001458 -0.001028 -0.015562 0.005872 3 H 0.001704 -0.001458 0.001637 -0.002009 -0.006582 -0.000220 4 H -0.003797 -0.001028 -0.002009 0.003509 0.010421 0.003275 5 C -0.011202 -0.015562 -0.006582 0.010421 -0.039174 0.056062 6 C -0.000669 0.005872 -0.000220 0.003275 0.056062 0.010286 7 H -0.000903 -0.002152 -0.003530 0.002090 0.026942 -0.014106 8 H 0.002170 0.017009 0.006530 -0.006911 -0.025164 -0.021524 9 C -0.000361 -0.004629 -0.001074 0.000489 -0.007471 0.003468 10 H -0.000020 -0.000476 -0.000149 0.000049 0.000450 0.002641 11 C 0.000019 0.002084 0.000113 -0.000017 -0.005296 0.005533 12 H 0.000016 0.000324 0.000052 -0.000054 0.005399 -0.004321 13 H 0.000029 0.000645 0.000028 0.000063 -0.002828 0.001513 14 H -0.000029 -0.000508 -0.000014 -0.000037 0.000071 -0.000560 15 C 0.003866 0.006811 0.003887 -0.005408 -0.017516 -0.013081 16 H 0.002502 0.004995 0.001041 -0.002113 -0.018767 -0.002431 17 H -0.000402 -0.001650 -0.000008 0.000271 0.008140 -0.001450 18 H -0.000515 -0.001430 -0.000238 0.000664 0.005607 0.001215 19 O 0.004805 -0.014282 0.001561 -0.001449 0.012642 -0.021191 20 O -0.003567 -0.006671 -0.005957 0.002345 0.027298 -0.004964 21 O 0.000025 0.000288 0.000057 -0.000002 -0.001296 0.001307 22 H 0.000004 -0.000005 0.000008 -0.000016 -0.000084 -0.000579 7 8 9 10 11 12 1 H -0.000903 0.002170 -0.000361 -0.000020 0.000019 0.000016 2 C -0.002152 0.017009 -0.004629 -0.000476 0.002084 0.000324 3 H -0.003530 0.006530 -0.001074 -0.000149 0.000113 0.000052 4 H 0.002090 -0.006911 0.000489 0.000049 -0.000017 -0.000054 5 C 0.026942 -0.025164 -0.007471 0.000450 -0.005296 0.005399 6 C -0.014106 -0.021524 0.003468 0.002641 0.005533 -0.004321 7 H 0.018461 -0.037421 0.017084 0.002840 -0.003825 0.000051 8 H -0.037421 0.081251 -0.022983 -0.003839 0.003984 -0.001063 9 C 0.017084 -0.022983 0.022263 0.001442 -0.012027 0.004924 10 H 0.002840 -0.003839 0.001442 -0.000740 -0.000551 0.000783 11 C -0.003825 0.003984 -0.012027 -0.000551 0.023809 -0.002877 12 H 0.000051 -0.001063 0.004924 0.000783 -0.002877 -0.000565 13 H -0.002075 0.001896 -0.007841 -0.001635 0.003026 -0.004346 14 H 0.001402 -0.001021 0.004560 0.000231 -0.005997 0.002457 15 C -0.005614 0.006968 -0.002790 -0.000229 0.002378 -0.001001 16 H -0.001218 0.002966 -0.001461 -0.000288 0.000466 -0.000100 17 H 0.000057 -0.002042 0.001328 0.000668 -0.000177 -0.000022 18 H 0.000799 -0.003003 0.002188 -0.000432 -0.000925 0.000336 19 O 0.008436 -0.008470 0.013090 0.001082 -0.009108 0.001696 20 O -0.010372 0.005248 -0.006003 -0.000554 0.005193 -0.002776 21 O -0.002166 0.003818 -0.004028 -0.001051 0.000521 -0.000606 22 H 0.000232 -0.000381 0.001040 0.000202 0.000211 0.000165 13 14 15 16 17 18 1 H 0.000029 -0.000029 0.003866 0.002502 -0.000402 -0.000515 2 C 0.000645 -0.000508 0.006811 0.004995 -0.001650 -0.001430 3 H 0.000028 -0.000014 0.003887 0.001041 -0.000008 -0.000238 4 H 0.000063 -0.000037 -0.005408 -0.002113 0.000271 0.000664 5 C -0.002828 0.000071 -0.017516 -0.018767 0.008140 0.005607 6 C 0.001513 -0.000560 -0.013081 -0.002431 -0.001450 0.001215 7 H -0.002075 0.001402 -0.005614 -0.001218 0.000057 0.000799 8 H 0.001896 -0.001021 0.006968 0.002966 -0.002042 -0.003003 9 C -0.007841 0.004560 -0.002790 -0.001461 0.001328 0.002188 10 H -0.001635 0.000231 -0.000229 -0.000288 0.000668 -0.000432 11 C 0.003026 -0.005997 0.002378 0.000466 -0.000177 -0.000925 12 H -0.004346 0.002457 -0.001001 -0.000100 -0.000022 0.000336 13 H 0.014529 -0.005041 0.000965 0.000043 -0.000055 0.000200 14 H -0.005041 -0.001759 -0.000106 -0.000002 0.000049 -0.000087 15 C 0.000965 -0.000106 0.020634 0.008634 -0.006366 -0.004295 16 H 0.000043 -0.000002 0.008634 0.011827 -0.002446 -0.006070 17 H -0.000055 0.000049 -0.006366 -0.002446 -0.001083 0.004658 18 H 0.000200 -0.000087 -0.004295 -0.006070 0.004658 0.001695 19 O -0.003487 0.001403 0.007213 0.004527 0.000646 -0.000039 20 O 0.002907 -0.000259 -0.000138 -0.000454 -0.000070 -0.000289 21 O 0.002144 -0.001019 0.000508 0.000061 -0.000016 -0.000095 22 H -0.000839 0.000372 0.000066 0.000021 -0.000008 -0.000020 19 20 21 22 1 H 0.004805 -0.003567 0.000025 0.000004 2 C -0.014282 -0.006671 0.000288 -0.000005 3 H 0.001561 -0.005957 0.000057 0.000008 4 H -0.001449 0.002345 -0.000002 -0.000016 5 C 0.012642 0.027298 -0.001296 -0.000084 6 C -0.021191 -0.004964 0.001307 -0.000579 7 H 0.008436 -0.010372 -0.002166 0.000232 8 H -0.008470 0.005248 0.003818 -0.000381 9 C 0.013090 -0.006003 -0.004028 0.001040 10 H 0.001082 -0.000554 -0.001051 0.000202 11 C -0.009108 0.005193 0.000521 0.000211 12 H 0.001696 -0.002776 -0.000606 0.000165 13 H -0.003487 0.002907 0.002144 -0.000839 14 H 0.001403 -0.000259 -0.001019 0.000372 15 C 0.007213 -0.000138 0.000508 0.000066 16 H 0.004527 -0.000454 0.000061 0.000021 17 H 0.000646 -0.000070 -0.000016 -0.000008 18 H -0.000039 -0.000289 -0.000095 -0.000020 19 O 0.473444 -0.180234 -0.001025 0.000042 20 O -0.180234 0.883112 0.000963 -0.000033 21 O -0.001025 0.000963 0.001660 -0.000370 22 H 0.000042 -0.000033 -0.000370 0.000351 Mulliken charges and spin densities: 1 2 1 H 0.277078 -0.000045 2 C -1.577925 -0.000604 3 H 0.260413 -0.004621 4 H 0.252198 0.000337 5 C 2.221410 0.002089 6 C -0.477842 0.006076 7 H 0.370786 -0.004988 8 H 0.273745 -0.001982 9 C 0.496549 0.001207 10 H 0.086929 0.000425 11 C -1.076931 0.006536 12 H 0.319270 -0.001527 13 H 0.224394 -0.000158 14 H 0.238265 -0.005893 15 C -1.315625 0.005386 16 H 0.159054 0.001734 17 H 0.324318 0.000020 18 H 0.309777 -0.000077 19 O -0.328580 0.291302 20 O -0.446586 0.704725 21 O -0.684239 -0.000322 22 H 0.093543 0.000378 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.788236 -0.004932 5 C 2.221410 0.002089 6 C 0.166688 -0.000893 9 C 0.583478 0.001632 11 C -0.295002 -0.001041 15 C -0.522476 0.007063 19 O -0.328580 0.291302 20 O -0.446586 0.704725 21 O -0.590696 0.000056 APT charges: 1 1 H -0.005779 2 C -0.028428 3 H 0.018563 4 H 0.013981 5 C 0.455421 6 C -0.031005 7 H 0.011033 8 H -0.000089 9 C 0.520777 10 H -0.080355 11 C -0.021716 12 H 0.016498 13 H -0.026896 14 H 0.005823 15 C -0.017831 16 H 0.002150 17 H 0.011622 18 H 0.007103 19 O -0.322383 20 O -0.131545 21 O -0.633208 22 H 0.236264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.001664 5 C 0.455421 6 C -0.020061 9 C 0.440422 11 C -0.026290 15 C 0.003044 19 O -0.322383 20 O -0.131545 21 O -0.396944 Electronic spatial extent (au): = 1345.5638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5270 Y= -2.0954 Z= 1.6688 Tot= 2.7300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.0386 YY= -59.8999 ZZ= -57.0737 XY= -5.8588 XZ= -3.6659 YZ= -0.7353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2988 YY= -3.5625 ZZ= -0.7363 XY= -5.8588 XZ= -3.6659 YZ= -0.7353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9346 YYY= -2.5438 ZZZ= -0.9773 XYY= -2.7050 XXY= 1.5530 XXZ= 9.7536 XZZ= 4.5647 YZZ= 2.7126 YYZ= 0.5898 XYZ= 3.5609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.2789 YYYY= -428.9521 ZZZZ= -302.6253 XXXY= 11.4761 XXXZ= -13.0754 YYYX= 2.2194 YYYZ= 0.5654 ZZZX= -0.1293 ZZZY= -2.9423 XXYY= -253.7867 XXZZ= -227.3268 YYZZ= -121.5726 XXYZ= -7.9267 YYXZ= 0.6722 ZZXY= 2.1270 N-N= 5.105806134918D+02 E-N=-2.101330961880D+03 KE= 4.593272782176D+02 Exact polarizability: 93.455 -1.771 87.849 -1.275 -2.212 82.681 Approx polarizability: 90.842 0.761 95.767 0.091 -4.110 94.153 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00025 -1.12366 -0.40095 -0.37481 2 C(13) 0.00294 3.30209 1.17827 1.10146 3 H(1) -0.00008 -0.34977 -0.12481 -0.11667 4 H(1) -0.00041 -1.81127 -0.64631 -0.60418 5 C(13) -0.00953 -10.71644 -3.82389 -3.57462 6 C(13) 0.00279 3.14105 1.12080 1.04774 7 H(1) -0.00021 -0.93980 -0.33534 -0.31348 8 H(1) -0.00038 -1.68633 -0.60173 -0.56250 9 C(13) -0.00036 -0.40130 -0.14320 -0.13386 10 H(1) 0.00020 0.89261 0.31851 0.29774 11 C(13) -0.00015 -0.16835 -0.06007 -0.05616 12 H(1) 0.00002 0.07428 0.02650 0.02478 13 H(1) -0.00009 -0.41817 -0.14921 -0.13949 14 H(1) 0.00005 0.24047 0.08581 0.08021 15 C(13) -0.00106 -1.19631 -0.42687 -0.39905 16 H(1) -0.00006 -0.28708 -0.10244 -0.09576 17 H(1) -0.00045 -2.02371 -0.72211 -0.67504 18 H(1) -0.00012 -0.54604 -0.19484 -0.18214 19 O(17) 0.04000 -24.24557 -8.65142 -8.08745 20 O(17) 0.04021 -24.37469 -8.69749 -8.13052 21 O(17) 0.00165 -0.99876 -0.35638 -0.33315 22 H(1) 0.00004 0.20024 0.07145 0.06679 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001776 0.003687 -0.005463 2 Atom -0.005913 0.002576 0.003337 3 Atom -0.006535 0.006267 0.000268 4 Atom -0.003177 0.005683 -0.002506 5 Atom -0.007009 0.014344 -0.007335 6 Atom 0.003926 -0.003909 -0.000017 7 Atom 0.000446 0.001774 -0.002221 8 Atom -0.001647 0.004134 -0.002487 9 Atom 0.003587 -0.000209 -0.003378 10 Atom 0.001374 0.000239 -0.001613 11 Atom 0.006753 -0.005076 -0.001677 12 Atom 0.007541 -0.006460 -0.001080 13 Atom 0.003171 -0.001958 -0.001212 14 Atom 0.009653 -0.004785 -0.004867 15 Atom -0.003807 0.006329 -0.002522 16 Atom -0.003647 0.003509 0.000138 17 Atom -0.002134 0.003769 -0.001635 18 Atom -0.003325 0.001505 0.001819 19 Atom 1.562026 -0.719948 -0.842078 20 Atom 2.845100 -1.375334 -1.469766 21 Atom 0.002811 -0.001075 -0.001737 22 Atom 0.001668 -0.000614 -0.001054 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.008091 -0.001145 0.001349 2 Atom -0.008197 -0.012973 0.009233 3 Atom -0.005023 -0.003324 0.008360 4 Atom -0.001301 -0.000797 0.002105 5 Atom 0.004096 0.000204 0.000745 6 Atom 0.007225 0.016005 0.002220 7 Atom 0.009923 0.007086 0.005840 8 Atom 0.003175 0.001442 0.002344 9 Atom 0.004434 -0.000479 -0.000422 10 Atom 0.003108 -0.001391 -0.001194 11 Atom 0.000203 -0.001174 -0.001673 12 Atom -0.000362 -0.008235 -0.000182 13 Atom 0.000264 -0.001680 -0.000212 14 Atom -0.000893 -0.000979 -0.000527 15 Atom 0.001082 -0.001043 -0.005899 16 Atom -0.002312 0.001683 -0.005965 17 Atom 0.000822 -0.000377 -0.002388 18 Atom 0.002633 -0.002740 -0.006464 19 Atom -0.394681 -0.203962 0.062432 20 Atom -0.714828 -0.364452 0.083686 21 Atom 0.002292 0.001206 0.000411 22 Atom 0.001098 0.000055 0.000025 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0057 -3.019 -1.077 -1.007 -0.0525 -0.1870 0.9809 1 H(1) Bbb -0.0054 -2.886 -1.030 -0.963 0.7491 0.6422 0.1625 Bcc 0.0111 5.905 2.107 1.970 -0.6604 0.7434 0.1064 Baa -0.0152 -2.042 -0.728 -0.681 0.8395 0.1107 0.5320 2 C(13) Bbb -0.0056 -0.747 -0.266 -0.249 0.2243 0.8211 -0.5248 Bcc 0.0208 2.788 0.995 0.930 -0.4949 0.5599 0.6645 Baa -0.0083 -4.438 -1.583 -1.480 0.9576 0.2654 0.1123 3 H(1) Bbb -0.0056 -2.990 -1.067 -0.997 0.0577 -0.5584 0.8276 Bcc 0.0139 7.428 2.650 2.478 -0.2823 0.7860 0.5500 Baa -0.0037 -1.978 -0.706 -0.660 0.8221 -0.0137 0.5692 4 H(1) Bbb -0.0027 -1.444 -0.515 -0.482 -0.5493 -0.2825 0.7864 Bcc 0.0064 3.422 1.221 1.141 -0.1500 0.9592 0.2398 Baa -0.0078 -1.044 -0.372 -0.348 0.9726 -0.1749 -0.1531 5 C(13) Bbb -0.0074 -0.987 -0.352 -0.329 0.1445 -0.0612 0.9876 Bcc 0.0151 2.030 0.724 0.677 0.1821 0.9827 0.0343 Baa -0.0152 -2.035 -0.726 -0.679 0.6770 -0.3022 -0.6711 6 C(13) Bbb -0.0049 -0.660 -0.235 -0.220 -0.0006 0.9116 -0.4112 Bcc 0.0201 2.694 0.961 0.899 0.7360 0.2788 0.6169 Baa -0.0093 -4.963 -1.771 -1.656 0.7811 -0.5089 -0.3619 7 H(1) Bbb -0.0064 -3.412 -1.218 -1.138 -0.0011 -0.5806 0.8142 Bcc 0.0157 8.375 2.989 2.794 0.6245 0.6355 0.4541 Baa -0.0036 -1.904 -0.679 -0.635 -0.6130 0.0124 0.7900 8 H(1) Bbb -0.0028 -1.499 -0.535 -0.500 0.6831 -0.4940 0.5379 Bcc 0.0064 3.403 1.214 1.135 0.3969 0.8694 0.2944 Baa -0.0034 -0.462 -0.165 -0.154 -0.1005 0.2631 0.9595 9 C(13) Bbb -0.0031 -0.417 -0.149 -0.139 -0.5445 0.7926 -0.2743 Bcc 0.0066 0.879 0.314 0.293 0.8327 0.5500 -0.0636 Baa -0.0024 -1.257 -0.449 -0.419 -0.6081 0.7844 0.1219 10 H(1) Bbb -0.0022 -1.151 -0.411 -0.384 0.2997 0.0846 0.9503 Bcc 0.0045 2.408 0.859 0.803 0.7351 0.6144 -0.2865 Baa -0.0058 -0.774 -0.276 -0.258 0.0210 0.9232 0.3838 11 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 0.1451 -0.3826 0.9124 Bcc 0.0069 0.930 0.332 0.310 0.9892 0.0365 -0.1420 Baa -0.0067 -3.554 -1.268 -1.185 0.2668 0.8664 0.4221 12 H(1) Bbb -0.0059 -3.130 -1.117 -1.044 0.4437 -0.4992 0.7443 Bcc 0.0125 6.684 2.385 2.230 0.8555 -0.0113 -0.5176 Baa -0.0020 -1.083 -0.387 -0.361 0.0886 0.9048 0.4166 13 H(1) Bbb -0.0017 -0.922 -0.329 -0.308 0.3144 -0.4222 0.8502 Bcc 0.0038 2.005 0.716 0.669 0.9452 0.0557 -0.3218 Baa -0.0055 -2.919 -1.042 -0.974 0.0873 0.6760 0.7317 14 H(1) Bbb -0.0043 -2.293 -0.818 -0.765 -0.0006 0.7345 -0.6786 Bcc 0.0098 5.212 1.860 1.739 0.9962 -0.0588 -0.0645 Baa -0.0056 -0.751 -0.268 -0.250 0.2626 0.4087 0.8741 15 C(13) Bbb -0.0038 -0.515 -0.184 -0.172 0.9589 -0.2118 -0.1891 Bcc 0.0094 1.266 0.452 0.422 0.1078 0.8878 -0.4475 Baa -0.0044 -2.349 -0.838 -0.784 0.4722 0.6144 0.6320 16 H(1) Bbb -0.0043 -2.284 -0.815 -0.762 0.8520 -0.1345 -0.5059 Bcc 0.0087 4.634 1.653 1.546 -0.2259 0.7774 -0.5870 Baa -0.0026 -1.361 -0.486 -0.454 0.1989 0.3236 0.9251 17 H(1) Bbb -0.0022 -1.195 -0.426 -0.399 0.9715 -0.1895 -0.1426 Bcc 0.0048 2.556 0.912 0.853 0.1292 0.9270 -0.3521 Baa -0.0048 -2.564 -0.915 -0.855 0.0810 0.6965 0.7130 18 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.9540 -0.2614 0.1470 Bcc 0.0093 4.948 1.766 1.651 -0.2887 -0.6683 0.6856 Baa -0.8693 62.900 22.444 20.981 0.0265 -0.3251 0.9453 19 O(17) Bbb -0.7771 56.228 20.063 18.756 0.1846 0.9310 0.3150 Bcc 1.6463 -119.128 -42.508 -39.737 0.9825 -0.1661 -0.0847 Baa -1.5206 110.030 39.262 36.702 -0.0424 -0.6473 0.7611 20 O(17) Bbb -1.4735 106.620 38.045 35.565 0.1776 0.7447 0.6433 Bcc 2.9941 -216.650 -77.306 -72.267 0.9832 -0.1624 -0.0833 Baa -0.0022 0.161 0.057 0.054 -0.4543 0.7239 0.5192 21 O(17) Bbb -0.0019 0.139 0.050 0.047 0.0588 -0.5572 0.8283 Bcc 0.0041 -0.300 -0.107 -0.100 0.8889 0.4068 0.2106 Baa -0.0011 -0.565 -0.201 -0.188 -0.2730 0.7107 -0.6483 22 H(1) Bbb -0.0011 -0.562 -0.201 -0.187 -0.2558 0.5960 0.7611 Bcc 0.0021 1.127 0.402 0.376 0.9274 0.3736 0.0191 --------------------------------------------------------------------------------- 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 --- -9.4865 -3.1889 -0.0013 -0.0006 -0.0005 5.1288 Low frequencies --- 67.6904 91.1879 153.7502 Diagonal vibrational polarizability: 14.3476983 45.9564857 15.6793849 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 -- 67.6619 91.1798 153.7469 Red. masses -- 3.5459 5.2706 3.6156 Frc consts -- 0.0096 0.0258 0.0504 IR Inten -- 2.7097 1.8357 0.0825 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.08 -0.05 0.00 -0.05 0.01 -0.35 0.09 2 6 0.01 -0.04 0.07 -0.06 -0.01 -0.02 0.00 -0.16 0.03 3 1 0.03 -0.12 0.03 -0.06 -0.07 -0.05 0.13 -0.11 0.05 4 1 0.02 -0.06 0.16 -0.09 -0.02 0.06 -0.18 -0.14 -0.02 5 6 -0.01 0.02 0.01 -0.04 0.07 -0.03 0.03 0.01 -0.01 6 6 0.01 0.00 -0.01 -0.04 0.15 -0.04 0.04 0.16 -0.06 7 1 -0.01 0.04 0.03 -0.06 0.29 0.07 0.07 0.29 0.05 8 1 0.05 0.02 -0.07 -0.01 0.22 -0.21 0.03 0.23 -0.21 9 6 -0.01 -0.09 -0.02 -0.04 -0.04 0.01 0.04 0.02 -0.02 10 1 -0.08 -0.26 -0.16 0.10 -0.05 0.00 0.14 0.00 -0.04 11 6 0.04 -0.18 0.26 -0.19 -0.07 0.04 -0.07 -0.01 0.03 12 1 0.03 -0.35 0.33 -0.13 0.03 -0.06 0.03 0.09 -0.11 13 1 0.03 -0.24 0.26 -0.14 -0.21 0.17 0.01 -0.14 0.21 14 1 0.09 -0.02 0.41 -0.39 -0.07 0.03 -0.31 0.00 0.02 15 6 -0.04 0.11 0.06 -0.09 0.05 -0.03 -0.11 0.03 0.00 16 1 -0.06 0.18 0.10 -0.07 -0.09 -0.06 -0.10 -0.15 0.01 17 1 0.01 0.09 0.11 -0.25 0.09 -0.02 -0.31 0.08 0.03 18 1 -0.09 0.12 0.00 0.00 0.15 -0.01 -0.03 0.18 -0.01 19 8 -0.01 0.05 -0.08 0.03 0.05 0.00 0.24 -0.02 -0.03 20 8 0.01 -0.03 -0.14 0.42 0.01 -0.01 -0.21 0.06 0.02 21 8 0.01 0.15 -0.14 -0.04 -0.17 0.06 0.05 -0.06 0.01 22 1 0.00 0.06 -0.10 -0.04 -0.27 0.10 0.04 -0.15 0.05 4 5 6 A A A Frequencies -- 187.7697 218.4037 252.8696 Red. masses -- 3.1487 1.0376 1.3519 Frc consts -- 0.0654 0.0292 0.0509 IR Inten -- 1.6950 0.0072 14.7164 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.12 0.26 0.01 0.39 -0.19 -0.04 -0.24 -0.02 2 6 0.12 0.06 0.11 -0.01 0.00 -0.01 -0.07 -0.02 -0.05 3 1 0.24 0.05 0.10 -0.25 -0.32 -0.18 0.01 0.15 0.04 4 1 0.21 0.05 0.11 0.23 -0.08 0.35 -0.23 0.03 -0.23 5 6 -0.03 0.00 -0.06 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.02 -0.01 -0.14 0.01 0.00 0.01 -0.01 -0.04 0.01 7 1 0.01 0.02 -0.12 0.01 0.00 0.01 -0.04 -0.08 -0.02 8 1 0.03 0.00 -0.15 0.01 0.00 0.01 0.02 -0.06 0.06 9 6 0.09 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.00 10 1 0.20 -0.01 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 11 6 0.18 -0.01 0.00 -0.01 0.00 0.00 0.08 -0.02 -0.02 12 1 0.23 -0.04 -0.04 -0.02 0.00 0.02 -0.07 -0.17 0.19 13 1 0.22 0.02 0.07 -0.02 0.00 -0.02 -0.03 0.14 -0.28 14 1 0.15 0.00 0.01 0.02 0.01 0.00 0.42 0.00 0.02 15 6 -0.20 -0.03 -0.06 0.01 -0.01 0.00 -0.02 0.06 0.03 16 1 -0.21 -0.23 -0.01 0.09 -0.35 -0.16 0.03 -0.14 -0.07 17 1 -0.40 0.03 -0.10 -0.36 0.08 0.05 -0.28 0.12 0.12 18 1 -0.15 0.08 -0.08 0.27 0.22 0.10 0.16 0.28 0.06 19 8 -0.11 0.01 -0.02 -0.01 0.00 0.01 0.02 0.01 0.01 20 8 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.06 0.04 21 8 -0.05 -0.02 0.15 0.02 0.01 -0.02 0.00 -0.01 -0.02 22 1 0.02 -0.04 0.30 0.01 0.03 -0.05 -0.01 -0.39 0.14 7 8 9 A A A Frequencies -- 254.6177 261.4230 284.8072 Red. masses -- 1.4125 1.3770 1.2077 Frc consts -- 0.0540 0.0554 0.0577 IR Inten -- 7.5450 59.4249 21.4613 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.23 -0.17 0.02 0.08 0.03 0.00 0.03 0.00 2 6 -0.04 -0.06 -0.01 0.03 0.02 0.03 0.01 -0.01 0.01 3 1 -0.22 -0.35 -0.17 0.02 -0.01 0.01 -0.01 -0.07 -0.02 4 1 0.11 -0.13 0.32 0.08 0.01 0.06 0.03 -0.03 0.08 5 6 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 0.01 -0.01 6 6 -0.01 0.00 -0.04 0.01 0.04 0.01 0.00 0.05 0.00 7 1 -0.01 0.02 -0.02 0.03 0.05 0.02 -0.01 0.10 0.04 8 1 0.02 0.01 -0.07 -0.03 0.05 0.01 -0.01 0.08 -0.06 9 6 0.00 -0.02 -0.03 0.01 0.05 0.01 0.01 0.01 0.02 10 1 0.02 -0.03 -0.03 0.01 0.05 0.01 0.03 0.03 0.03 11 6 0.07 -0.01 -0.03 -0.06 0.05 0.03 -0.02 0.01 0.02 12 1 0.08 -0.06 -0.02 -0.15 0.03 0.14 -0.31 -0.17 0.38 13 1 0.07 0.05 -0.04 -0.13 0.03 -0.11 -0.22 0.12 -0.40 14 1 0.12 -0.02 -0.03 0.05 0.07 0.06 0.45 0.09 0.11 15 6 -0.01 0.05 0.00 0.00 -0.06 -0.02 -0.03 -0.03 -0.03 16 1 -0.08 0.40 0.13 -0.01 -0.03 0.01 -0.07 0.04 0.04 17 1 0.36 -0.04 0.00 0.07 -0.07 -0.10 0.07 -0.05 -0.10 18 1 -0.25 -0.16 -0.10 -0.05 -0.16 -0.01 -0.12 -0.13 -0.05 19 8 0.04 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 20 8 0.01 0.07 0.07 -0.02 -0.06 -0.06 -0.01 -0.01 -0.03 21 8 -0.04 0.00 0.01 0.04 0.04 -0.02 0.03 -0.07 0.03 22 1 -0.03 -0.26 0.17 0.00 -0.84 0.33 0.03 0.37 -0.18 10 11 12 A A A Frequencies -- 329.1674 335.7077 363.0558 Red. masses -- 4.2548 2.8518 2.4926 Frc consts -- 0.2716 0.1894 0.1936 IR Inten -- 1.1836 2.9449 5.4253 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.22 0.26 -0.05 0.31 -0.20 -0.05 -0.01 0.02 2 6 0.18 0.09 0.09 -0.09 0.17 -0.06 -0.07 0.04 0.04 3 1 0.27 0.12 0.10 -0.32 0.22 -0.02 -0.08 0.10 0.08 4 1 0.36 0.08 0.06 0.05 0.17 -0.10 -0.10 0.06 -0.02 5 6 0.04 0.01 -0.01 -0.02 0.05 0.08 -0.04 0.01 0.08 6 6 -0.05 -0.07 0.01 -0.01 -0.01 0.10 0.00 0.16 -0.07 7 1 -0.08 -0.15 -0.06 -0.07 -0.04 0.07 0.13 0.44 0.17 8 1 0.03 -0.11 0.10 0.07 -0.02 0.13 0.05 0.30 -0.41 9 6 -0.15 -0.06 -0.03 -0.03 -0.05 0.04 -0.02 -0.03 -0.08 10 1 -0.18 -0.06 -0.04 -0.10 -0.03 0.05 0.07 -0.05 -0.10 11 6 -0.09 -0.05 -0.05 0.10 -0.01 -0.02 0.10 -0.03 -0.06 12 1 -0.19 -0.13 0.09 0.24 -0.02 -0.16 0.14 -0.14 -0.06 13 1 -0.17 0.06 -0.23 0.19 0.11 0.12 0.12 0.09 -0.04 14 1 0.13 -0.05 -0.04 0.05 -0.08 -0.08 0.18 -0.02 -0.04 15 6 0.06 -0.02 -0.03 -0.16 -0.06 0.02 0.13 -0.02 0.08 16 1 0.08 -0.14 -0.08 -0.25 -0.06 0.22 0.21 -0.01 -0.11 17 1 -0.05 0.01 -0.04 -0.10 -0.06 -0.15 0.13 -0.02 0.12 18 1 0.14 0.03 0.02 -0.32 -0.18 -0.05 0.26 -0.03 0.21 19 8 0.25 -0.02 -0.03 0.16 0.03 0.02 -0.02 0.01 0.05 20 8 0.01 0.03 -0.01 -0.01 -0.07 -0.08 -0.03 -0.12 -0.05 21 8 -0.27 0.06 0.03 0.04 -0.04 -0.04 -0.10 -0.03 0.00 22 1 -0.20 0.01 0.20 0.00 -0.04 -0.13 -0.05 0.02 0.08 13 14 15 A A A Frequencies -- 378.5087 456.0977 485.9062 Red. masses -- 2.5577 2.6193 2.0882 Frc consts -- 0.2159 0.3210 0.2905 IR Inten -- 2.2998 7.3651 3.6422 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.24 0.17 -0.05 0.12 0.23 0.02 0.02 0.09 2 6 -0.05 -0.10 0.12 0.06 0.02 0.05 0.07 -0.01 -0.01 3 1 0.11 -0.21 0.06 0.19 0.04 0.05 0.14 0.00 0.00 4 1 -0.24 -0.10 0.23 0.20 0.01 0.03 0.13 -0.02 -0.02 5 6 -0.02 0.09 0.04 -0.06 -0.04 -0.07 0.00 -0.04 -0.05 6 6 -0.02 0.00 0.06 -0.11 0.03 0.01 -0.06 0.06 0.08 7 1 -0.08 -0.06 0.02 -0.13 0.01 0.00 -0.19 0.38 0.34 8 1 0.05 -0.03 0.12 -0.20 0.02 0.03 -0.09 0.23 -0.30 9 6 -0.04 -0.03 0.02 -0.12 0.09 0.01 -0.04 -0.12 0.17 10 1 -0.09 -0.03 0.03 -0.14 0.13 0.05 -0.16 -0.16 0.13 11 6 0.07 -0.01 -0.02 0.07 0.12 0.11 0.02 -0.05 -0.07 12 1 0.18 -0.04 -0.12 0.27 -0.16 0.00 0.03 0.15 -0.16 13 1 0.13 0.09 0.09 0.20 0.26 0.32 0.01 0.18 -0.15 14 1 0.03 -0.06 -0.06 0.10 0.23 0.21 0.08 -0.33 -0.31 15 6 0.06 -0.15 -0.09 0.04 0.05 -0.04 -0.01 0.03 -0.03 16 1 0.10 -0.31 -0.16 0.08 0.12 -0.15 -0.02 0.06 0.00 17 1 0.05 -0.11 -0.39 0.05 0.03 0.10 -0.02 0.02 0.04 18 1 0.11 -0.38 0.11 0.11 0.12 -0.01 -0.03 0.09 -0.09 19 8 -0.01 0.14 -0.02 0.01 -0.08 -0.03 -0.04 -0.04 -0.04 20 8 0.01 0.13 -0.05 0.00 -0.01 0.03 0.00 0.02 0.01 21 8 0.00 -0.02 -0.04 0.03 -0.16 -0.09 0.06 0.08 -0.02 22 1 -0.03 -0.05 -0.08 -0.08 -0.15 -0.32 0.00 -0.05 -0.07 16 17 18 A A A Frequencies -- 546.6985 562.2909 775.4263 Red. masses -- 3.1491 3.8188 5.1410 Frc consts -- 0.5545 0.7114 1.8213 IR Inten -- 6.2903 6.7018 11.5773 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 -0.13 -0.33 0.12 -0.28 -0.07 -0.07 0.04 0.04 2 6 0.15 -0.08 -0.15 0.06 -0.05 -0.05 -0.10 0.07 0.10 3 1 -0.02 -0.06 -0.13 0.23 -0.26 -0.16 -0.17 0.09 0.12 4 1 0.07 -0.07 -0.17 -0.26 -0.06 0.18 -0.19 0.08 0.11 5 6 0.19 -0.07 0.05 0.10 0.22 -0.04 0.08 0.14 0.06 6 6 0.08 0.03 0.09 0.02 0.05 0.06 0.17 0.07 0.19 7 1 0.19 0.17 0.20 -0.15 -0.15 -0.10 0.28 0.07 0.19 8 1 0.04 0.11 -0.09 0.17 -0.06 0.28 0.28 0.08 0.17 9 6 -0.10 0.03 -0.03 -0.05 -0.03 0.02 0.02 0.02 -0.05 10 1 -0.17 0.05 -0.01 -0.09 -0.04 0.01 -0.05 0.04 -0.03 11 6 0.01 0.05 0.03 0.02 -0.02 -0.01 0.00 -0.02 -0.02 12 1 0.14 -0.13 -0.03 0.08 -0.04 -0.06 0.02 -0.12 -0.01 13 1 0.09 0.16 0.15 0.05 0.09 0.04 0.02 -0.05 0.03 14 1 0.06 0.12 0.10 0.04 -0.06 -0.04 0.00 0.06 0.05 15 6 -0.04 -0.06 0.10 -0.01 0.15 -0.19 0.02 0.08 -0.06 16 1 -0.15 -0.17 0.39 -0.05 0.08 -0.08 -0.03 -0.16 0.08 17 1 -0.14 -0.03 0.04 -0.06 0.18 -0.28 -0.08 0.15 -0.46 18 1 -0.20 0.01 -0.10 -0.06 0.15 -0.25 -0.08 -0.09 -0.05 19 8 -0.10 0.07 -0.01 -0.03 0.01 0.18 -0.08 -0.32 -0.23 20 8 0.00 0.06 -0.02 -0.04 -0.22 0.02 0.01 0.05 0.06 21 8 -0.13 -0.07 -0.04 -0.05 -0.01 -0.02 -0.07 -0.01 -0.01 22 1 -0.12 -0.06 -0.01 -0.05 0.00 -0.02 0.01 0.04 0.13 19 20 21 A A A Frequencies -- 833.9843 853.3185 910.0939 Red. masses -- 2.5046 2.5047 1.5858 Frc consts -- 1.0264 1.0746 0.7739 IR Inten -- 0.5557 2.5686 9.5044 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.06 -0.07 -0.14 0.13 0.18 -0.10 0.10 0.09 2 6 0.09 -0.01 -0.08 -0.01 -0.04 -0.02 -0.03 -0.02 0.00 3 1 0.18 -0.09 -0.13 0.08 0.06 0.04 -0.02 0.07 0.06 4 1 0.02 -0.02 0.00 0.26 -0.05 -0.11 0.14 -0.02 -0.08 5 6 -0.02 0.14 -0.01 -0.05 -0.11 -0.02 -0.02 -0.06 -0.02 6 6 -0.11 0.15 -0.05 -0.01 0.10 0.19 0.10 0.12 0.02 7 1 -0.27 -0.25 -0.37 0.13 -0.05 0.07 0.16 -0.21 -0.24 8 1 -0.09 -0.06 0.46 -0.12 0.04 0.33 0.14 -0.05 0.39 9 6 -0.02 0.04 0.00 0.00 0.11 -0.08 0.03 -0.03 0.03 10 1 0.15 -0.03 -0.05 0.02 0.21 0.01 0.14 -0.25 -0.16 11 6 0.00 -0.10 -0.04 0.01 -0.15 -0.12 -0.01 0.02 0.08 12 1 0.07 -0.17 -0.09 0.07 -0.50 -0.06 0.02 0.29 -0.05 13 1 0.03 0.04 -0.01 0.08 -0.29 0.05 -0.04 0.33 -0.06 14 1 0.08 -0.15 -0.08 0.02 0.12 0.12 0.09 -0.31 -0.20 15 6 -0.01 -0.06 0.18 -0.02 0.00 -0.09 -0.02 -0.03 -0.03 16 1 0.03 -0.10 0.10 -0.01 0.15 -0.13 0.02 0.15 -0.15 17 1 0.05 -0.06 0.05 0.01 -0.03 0.15 0.06 -0.08 0.22 18 1 0.05 -0.21 0.34 0.01 0.15 -0.15 0.06 0.10 -0.03 19 8 -0.02 -0.08 -0.04 -0.01 0.06 0.03 -0.01 0.01 0.00 20 8 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 21 8 0.04 0.02 0.02 0.03 0.02 0.04 -0.06 -0.03 -0.04 22 1 0.01 -0.01 -0.03 0.08 0.03 0.14 -0.03 0.02 0.01 22 23 24 A A A Frequencies -- 952.0904 962.1755 1000.9078 Red. masses -- 1.4986 1.7771 1.7987 Frc consts -- 0.8004 0.9693 1.0617 IR Inten -- 1.3811 17.8979 5.1606 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.11 0.15 0.16 0.02 -0.26 -0.10 -0.03 0.16 2 6 -0.07 0.10 0.03 0.00 -0.02 0.09 0.00 0.02 -0.08 3 1 0.15 -0.17 -0.12 -0.42 0.15 0.20 0.30 -0.12 -0.16 4 1 -0.34 0.07 0.35 -0.03 0.02 -0.15 0.01 -0.02 0.10 5 6 0.08 -0.02 -0.06 0.06 -0.06 0.04 -0.08 0.05 -0.03 6 6 0.00 0.01 -0.03 0.02 0.00 -0.10 0.13 -0.05 0.01 7 1 -0.01 -0.03 -0.06 0.12 -0.08 -0.17 0.17 0.05 0.09 8 1 -0.08 -0.01 0.03 -0.11 -0.04 0.01 0.41 0.00 -0.15 9 6 -0.02 0.01 0.01 -0.11 0.02 0.01 -0.08 -0.07 -0.02 10 1 0.01 0.00 0.00 0.04 -0.03 -0.02 -0.11 0.01 0.05 11 6 -0.02 -0.02 -0.01 -0.09 -0.05 -0.01 -0.09 0.04 -0.02 12 1 0.05 -0.10 -0.05 0.19 -0.34 -0.19 0.12 -0.30 -0.10 13 1 0.01 0.09 0.04 0.04 0.43 0.15 0.05 0.31 0.20 14 1 0.05 -0.03 -0.01 0.20 -0.12 -0.05 0.10 0.16 0.10 15 6 0.07 -0.10 0.01 0.02 0.05 -0.05 -0.07 -0.03 0.03 16 1 -0.09 0.02 0.37 0.01 -0.05 -0.02 0.05 0.15 -0.25 17 1 -0.12 -0.09 0.38 -0.01 0.07 -0.18 0.10 -0.09 0.19 18 1 -0.10 0.29 -0.40 -0.02 0.00 -0.06 0.12 -0.05 0.22 19 8 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.01 0.07 0.04 0.06 0.05 0.03 0.05 22 1 0.00 -0.01 -0.02 -0.01 -0.04 -0.08 0.05 0.01 0.05 25 26 27 A A A Frequencies -- 1028.3750 1085.3319 1103.0388 Red. masses -- 1.3173 1.4835 1.8562 Frc consts -- 0.8208 1.0296 1.3306 IR Inten -- 1.7617 1.3456 9.4589 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 0.18 0.35 -0.11 0.20 0.05 0.11 -0.03 -0.13 2 6 -0.07 -0.04 -0.07 -0.05 -0.08 0.03 0.04 -0.01 0.03 3 1 0.28 0.04 -0.03 -0.15 0.20 0.19 -0.12 0.02 0.05 4 1 0.32 -0.07 -0.06 0.27 -0.05 -0.22 -0.03 0.01 -0.05 5 6 -0.01 0.00 0.00 0.05 0.05 -0.02 0.00 0.01 0.02 6 6 -0.02 -0.01 -0.01 0.03 0.06 -0.06 -0.11 0.02 0.08 7 1 0.14 -0.01 -0.01 -0.36 -0.06 -0.15 -0.31 0.01 0.08 8 1 -0.02 -0.01 -0.03 0.41 -0.02 0.07 -0.08 0.02 0.07 9 6 -0.01 -0.01 -0.04 -0.04 -0.09 0.05 0.06 -0.13 -0.14 10 1 0.07 -0.09 -0.10 -0.15 0.07 0.17 0.11 -0.26 -0.23 11 6 -0.02 0.01 0.03 0.02 0.05 -0.05 -0.05 0.09 0.01 12 1 0.04 0.03 -0.05 -0.07 -0.08 0.10 0.04 -0.02 -0.04 13 1 -0.01 0.17 0.01 0.04 -0.23 0.05 0.02 0.27 0.13 14 1 0.05 -0.08 -0.05 -0.11 0.30 0.16 0.05 0.19 0.10 15 6 0.08 0.06 0.04 0.03 -0.04 0.00 0.02 -0.02 -0.02 16 1 -0.05 -0.29 0.37 -0.03 0.01 0.15 -0.02 0.03 0.05 17 1 -0.14 0.15 -0.35 -0.04 -0.04 0.14 -0.03 -0.02 0.08 18 1 -0.16 -0.10 -0.10 -0.02 0.11 -0.14 -0.02 0.09 -0.12 19 8 0.00 0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.00 20 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.02 0.00 0.02 0.01 0.02 0.01 0.04 0.00 -0.01 22 1 0.04 0.02 0.03 -0.05 -0.04 -0.09 0.35 0.23 0.52 28 29 30 A A A Frequencies -- 1132.3981 1190.6368 1220.1005 Red. masses -- 2.4743 2.2970 2.0818 Frc consts -- 1.8694 1.9186 1.8259 IR Inten -- 84.6082 45.6855 3.9689 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.05 0.10 -0.07 0.19 0.00 -0.15 0.10 0.16 2 6 -0.04 0.01 0.01 -0.02 -0.09 0.00 -0.07 0.01 0.03 3 1 0.00 0.01 0.01 -0.02 0.18 0.14 -0.08 0.08 0.07 4 1 -0.01 0.00 0.04 0.28 -0.07 -0.22 -0.04 0.01 0.06 5 6 0.05 -0.03 -0.08 0.02 0.20 0.04 0.18 -0.04 -0.15 6 6 0.05 -0.01 -0.03 -0.02 -0.11 0.00 0.04 0.00 0.02 7 1 -0.26 0.02 0.00 -0.13 0.15 0.20 -0.44 -0.01 0.01 8 1 -0.26 0.00 -0.02 -0.01 0.01 -0.27 -0.10 0.04 -0.07 9 6 0.19 0.01 0.17 0.06 0.14 -0.02 -0.07 0.05 -0.10 10 1 0.15 0.12 0.24 -0.01 0.19 0.01 -0.43 0.05 -0.10 11 6 -0.10 0.00 -0.07 -0.04 -0.08 0.06 0.03 -0.03 0.05 12 1 0.13 -0.46 -0.12 0.10 0.00 -0.12 0.00 0.17 0.00 13 1 0.09 0.21 0.27 -0.04 0.22 -0.03 -0.06 0.01 -0.13 14 1 0.19 0.18 0.12 0.13 -0.33 -0.15 -0.06 -0.18 -0.10 15 6 -0.02 0.03 0.05 -0.01 -0.09 -0.03 -0.07 0.02 0.06 16 1 0.02 -0.09 -0.02 -0.04 0.21 0.03 0.06 -0.07 -0.21 17 1 0.05 0.03 -0.14 -0.02 -0.12 0.34 0.18 -0.03 -0.05 18 1 0.01 -0.15 0.19 0.09 0.20 -0.12 0.08 -0.17 0.32 19 8 0.00 0.02 0.01 -0.01 -0.05 0.04 -0.01 0.03 0.00 20 8 0.00 -0.02 0.01 0.00 0.03 -0.04 0.00 -0.03 0.02 21 8 -0.10 -0.02 -0.12 -0.01 -0.02 -0.02 0.03 -0.02 0.03 22 1 0.10 0.10 0.24 0.04 0.03 0.07 0.16 0.09 0.24 31 32 33 A A A Frequencies -- 1257.9541 1281.8592 1306.7627 Red. masses -- 1.8234 3.2550 2.0233 Frc consts -- 1.7000 3.1512 2.0356 IR Inten -- 7.9743 3.2135 33.1182 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.08 0.19 0.00 0.08 -0.03 -0.07 0.00 0.06 2 6 -0.05 0.00 -0.03 -0.01 -0.03 0.02 -0.03 -0.01 -0.05 3 1 0.12 0.07 0.01 -0.07 0.07 0.07 0.22 0.02 -0.04 4 1 0.08 -0.03 0.09 0.04 -0.01 -0.08 0.17 -0.04 0.06 5 6 0.17 0.02 0.06 0.03 0.08 -0.06 0.06 0.03 0.18 6 6 -0.04 -0.01 0.01 -0.03 -0.05 0.07 -0.01 0.02 -0.09 7 1 0.13 0.00 0.03 -0.01 0.04 0.14 0.28 -0.03 -0.14 8 1 -0.45 0.00 0.02 -0.03 0.02 -0.08 -0.39 -0.03 0.06 9 6 -0.01 -0.07 -0.01 0.03 -0.01 -0.04 -0.04 -0.02 0.06 10 1 0.40 -0.25 -0.15 0.57 -0.17 -0.16 -0.43 0.04 0.11 11 6 0.01 0.04 -0.04 -0.02 0.02 -0.01 0.03 0.00 -0.02 12 1 -0.04 -0.03 0.04 0.02 -0.04 -0.03 -0.08 0.02 0.09 13 1 0.03 -0.06 0.04 0.01 0.04 0.02 0.03 -0.06 0.02 14 1 -0.03 0.19 0.09 0.03 0.05 0.02 -0.07 0.03 0.01 15 6 -0.08 0.00 -0.02 -0.02 -0.04 0.00 -0.03 -0.03 -0.04 16 1 0.02 0.11 -0.24 -0.04 0.01 0.06 0.00 0.17 -0.13 17 1 0.16 -0.06 0.01 0.04 -0.08 0.19 0.03 -0.04 0.02 18 1 0.13 0.05 0.14 0.07 0.00 0.07 0.08 0.15 -0.06 19 8 -0.01 -0.06 0.06 0.01 0.16 -0.20 0.00 0.05 -0.11 20 8 0.00 0.05 -0.07 -0.01 -0.15 0.20 0.00 -0.05 0.08 21 8 0.00 0.02 0.03 -0.02 0.02 0.03 0.02 -0.02 -0.03 22 1 -0.20 -0.13 -0.33 -0.30 -0.19 -0.46 0.27 0.17 0.41 34 35 36 A A A Frequencies -- 1320.6221 1366.8165 1397.2926 Red. masses -- 1.6553 1.3891 1.2883 Frc consts -- 1.7009 1.5290 1.4819 IR Inten -- 10.3616 12.4089 15.6651 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.16 0.11 0.02 -0.02 -0.02 -0.01 0.05 0.02 2 6 -0.02 0.04 -0.05 0.01 0.00 -0.01 0.01 -0.01 0.00 3 1 0.14 -0.05 -0.09 0.04 -0.04 -0.03 -0.02 0.01 0.01 4 1 0.07 -0.02 0.18 0.03 0.00 -0.03 -0.06 0.00 -0.01 5 6 0.05 -0.11 0.16 -0.08 0.01 0.05 -0.03 0.01 0.00 6 6 -0.05 0.01 -0.02 0.14 0.00 0.00 0.07 0.02 0.01 7 1 -0.58 0.03 0.00 -0.49 -0.01 -0.01 -0.10 -0.05 -0.04 8 1 0.52 -0.02 -0.01 -0.45 0.03 -0.01 -0.37 0.04 0.01 9 6 0.05 0.03 -0.04 0.05 0.02 -0.02 -0.02 -0.09 -0.07 10 1 0.14 0.20 0.10 -0.39 -0.31 -0.29 0.22 0.54 0.46 11 6 -0.03 -0.02 0.03 -0.01 0.00 -0.02 0.01 -0.06 0.03 12 1 0.08 0.02 -0.09 0.01 0.01 -0.04 -0.07 0.32 -0.02 13 1 -0.04 0.10 -0.02 0.02 0.00 0.03 0.00 0.31 -0.05 14 1 0.09 -0.09 -0.02 0.05 0.09 0.06 -0.07 0.12 0.16 15 6 -0.02 0.02 -0.02 0.03 -0.01 0.01 0.01 -0.01 0.01 16 1 0.04 0.08 -0.18 0.04 0.08 -0.05 0.00 0.05 0.02 17 1 0.04 0.03 -0.17 -0.12 0.04 -0.08 -0.04 0.01 -0.07 18 1 -0.01 0.09 -0.08 -0.09 0.05 -0.14 0.00 0.04 -0.03 19 8 -0.01 0.00 -0.04 0.00 0.00 -0.01 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 0.01 0.00 -0.01 0.00 0.05 0.00 0.02 -0.01 22 1 -0.10 -0.06 -0.15 -0.17 -0.11 -0.24 -0.04 -0.03 -0.06 37 38 39 A A A Frequencies -- 1410.7588 1426.9603 1430.2959 Red. masses -- 1.3118 1.2701 1.2859 Frc consts -- 1.5383 1.5237 1.5499 IR Inten -- 19.8416 12.3985 18.8101 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.18 -0.37 -0.02 0.05 0.04 0.10 -0.18 -0.18 2 6 -0.09 0.04 0.09 0.01 -0.01 -0.01 -0.05 0.03 0.03 3 1 0.35 -0.33 -0.14 -0.03 0.04 0.02 0.19 -0.19 -0.10 4 1 0.39 0.07 -0.37 -0.07 -0.01 0.03 0.28 0.03 -0.15 5 6 0.02 0.01 -0.05 -0.02 0.01 0.00 0.00 -0.01 0.03 6 6 -0.01 0.00 0.01 0.04 0.00 0.02 0.03 0.01 0.00 7 1 0.06 -0.01 0.01 -0.11 -0.11 -0.08 -0.14 0.01 0.00 8 1 0.02 0.01 -0.02 -0.17 0.06 -0.12 -0.16 0.00 0.04 9 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 0.00 -0.03 -0.03 10 1 0.05 0.00 0.00 0.23 0.14 0.14 -0.01 0.12 0.10 11 6 0.00 -0.01 0.00 0.00 0.11 0.04 0.00 0.04 0.03 12 1 -0.02 0.04 0.00 0.16 -0.45 0.07 0.09 -0.15 -0.01 13 1 0.01 0.02 0.01 -0.11 -0.37 -0.08 -0.06 -0.10 -0.07 14 1 0.00 0.03 0.03 -0.04 -0.37 -0.36 -0.02 -0.12 -0.12 15 6 -0.01 -0.04 0.07 0.01 -0.03 0.04 0.00 0.06 -0.10 16 1 0.09 0.12 -0.19 0.04 0.18 -0.09 -0.14 -0.26 0.28 17 1 0.02 0.01 -0.30 -0.11 0.03 -0.21 0.05 -0.03 0.47 18 1 -0.05 0.22 -0.14 -0.03 0.12 -0.10 0.07 -0.34 0.24 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 22 1 0.00 0.00 0.01 0.04 0.03 0.06 -0.03 -0.02 -0.04 40 41 42 A A A Frequencies -- 1444.4362 1478.1506 1486.4906 Red. masses -- 1.5467 1.0754 1.0646 Frc consts -- 1.9013 1.3844 1.3860 IR Inten -- 18.6326 0.2772 0.9511 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.10 0.02 -0.08 0.16 0.13 -0.08 0.22 0.12 2 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.03 0.00 0.01 3 1 -0.01 -0.02 -0.02 -0.06 -0.19 -0.09 -0.02 -0.25 -0.13 4 1 0.08 -0.01 0.02 -0.16 0.05 -0.24 -0.22 0.07 -0.31 5 6 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.02 0.00 0.03 6 6 0.09 -0.03 0.00 0.01 -0.02 -0.06 0.01 0.01 0.02 7 1 -0.35 0.02 0.03 -0.04 0.46 0.34 -0.07 -0.21 -0.16 8 1 0.00 0.01 -0.09 -0.03 -0.24 0.50 0.00 0.11 -0.24 9 6 -0.14 0.08 0.06 0.00 -0.01 -0.01 -0.01 0.01 0.00 10 1 0.59 -0.22 -0.17 0.01 0.01 0.01 0.02 0.00 -0.01 11 6 0.06 -0.04 -0.04 0.01 0.01 0.02 -0.01 0.00 -0.01 12 1 -0.21 -0.02 0.23 0.08 -0.15 0.00 -0.08 0.10 0.03 13 1 0.07 0.17 -0.01 -0.07 0.05 -0.16 0.07 -0.10 0.17 14 1 -0.34 0.06 0.02 -0.19 -0.02 -0.03 0.19 -0.04 -0.03 15 6 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.03 0.01 -0.02 16 1 -0.03 0.00 0.06 0.01 -0.12 -0.02 -0.08 -0.30 0.15 17 1 -0.04 0.01 0.03 0.18 -0.04 -0.05 0.45 -0.11 -0.06 18 1 0.01 -0.04 0.02 0.00 0.14 -0.07 0.16 0.30 -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 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.18 0.12 0.27 0.00 0.00 0.00 0.02 0.01 0.02 43 44 45 A A A Frequencies -- 1495.0122 1501.4332 1503.4374 Red. masses -- 1.0462 1.0698 1.0467 Frc consts -- 1.3777 1.4209 1.3939 IR Inten -- 0.9633 6.4266 9.3495 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.40 -0.30 0.09 -0.34 -0.08 -0.04 0.01 0.10 2 6 -0.02 -0.04 0.01 -0.01 0.01 -0.03 0.01 0.01 0.01 3 1 0.42 0.16 0.09 -0.09 0.29 0.14 -0.07 -0.12 -0.06 4 1 -0.27 -0.01 0.05 0.30 -0.09 0.37 -0.02 0.03 -0.13 5 6 0.00 -0.01 0.02 -0.04 0.02 -0.03 0.02 0.00 0.00 6 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.01 7 1 -0.04 -0.01 -0.01 -0.01 0.12 0.10 -0.02 0.13 0.10 8 1 0.01 0.01 -0.02 -0.07 -0.06 0.13 0.00 -0.07 0.15 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 10 1 0.06 0.02 0.01 0.03 0.05 0.03 -0.01 0.08 0.04 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.04 12 1 -0.05 -0.01 0.05 -0.09 0.05 0.07 -0.37 0.10 0.33 13 1 0.03 0.01 0.05 0.08 -0.09 0.18 0.26 -0.04 0.54 14 1 0.00 -0.03 -0.03 0.15 -0.09 -0.08 0.23 -0.22 -0.20 15 6 0.01 0.03 0.02 -0.02 0.01 0.02 0.01 0.00 0.00 16 1 0.15 -0.28 -0.31 0.02 -0.34 -0.02 0.02 0.16 -0.05 17 1 0.05 -0.02 0.23 0.39 -0.09 -0.03 -0.23 0.05 0.05 18 1 -0.34 -0.14 -0.23 -0.03 0.24 -0.15 -0.06 -0.17 0.04 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 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 46 47 48 A A A Frequencies -- 1508.0120 1520.5775 3003.6810 Red. masses -- 1.1122 1.0570 1.0832 Frc consts -- 1.4902 1.4399 5.7578 IR Inten -- 2.3716 12.2507 41.3445 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.03 0.10 0.24 -0.33 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 3 1 -0.01 -0.03 -0.02 0.38 0.22 0.12 0.00 0.00 0.00 4 1 0.00 0.01 -0.04 -0.16 -0.03 0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 6 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 7 1 -0.06 0.12 0.09 -0.08 0.11 0.08 0.00 0.05 -0.06 8 1 -0.04 -0.06 0.11 0.03 -0.06 0.12 0.00 0.03 0.01 9 6 -0.08 0.01 0.02 -0.01 0.00 -0.01 0.00 0.05 -0.06 10 1 0.22 -0.03 0.00 -0.01 -0.01 -0.02 -0.01 -0.63 0.76 11 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.21 0.33 -0.36 -0.04 0.04 0.02 -0.03 -0.01 -0.02 13 1 -0.08 -0.45 -0.02 0.03 -0.03 0.08 0.06 0.00 -0.03 14 1 0.55 0.12 0.15 0.07 -0.03 -0.02 0.00 0.03 -0.04 15 6 0.01 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 16 1 0.02 0.06 -0.05 -0.18 0.22 0.36 -0.01 0.00 0.00 17 1 -0.12 0.03 0.05 0.00 0.01 -0.24 0.01 0.02 0.00 18 1 -0.06 -0.10 0.00 0.37 0.15 0.26 0.03 -0.02 -0.03 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 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 0.06 0.13 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3045.0016 3060.1196 3062.4831 Red. masses -- 1.0388 1.0356 1.0376 Frc consts -- 5.6750 5.7135 5.7338 IR Inten -- 23.1653 9.0137 13.4412 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.45 -0.09 -0.23 -0.27 -0.06 -0.14 2 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.02 -0.01 -0.01 3 1 0.00 0.00 0.00 0.02 -0.21 0.36 0.01 -0.13 0.22 4 1 0.00 0.00 0.00 0.05 0.48 0.08 0.03 0.29 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 7 1 0.00 0.01 -0.01 0.00 0.05 -0.06 0.00 0.12 -0.14 8 1 0.00 -0.03 -0.01 0.00 -0.08 -0.03 -0.01 -0.21 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.03 11 6 -0.03 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.30 -0.09 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.66 -0.06 -0.33 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.03 -0.34 0.41 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.04 16 1 0.00 0.00 0.00 0.30 0.02 0.12 -0.45 -0.03 -0.18 17 1 0.00 0.00 0.00 -0.08 -0.31 -0.04 0.12 0.46 0.06 18 1 0.00 0.00 0.00 -0.19 0.13 0.19 0.29 -0.19 -0.29 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3068.6763 3114.3629 3118.4415 Red. masses -- 1.0583 1.1025 1.0998 Frc consts -- 5.8719 6.3005 6.3012 IR Inten -- 12.3109 7.9434 24.2199 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.03 -0.08 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 2 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.06 0.11 0.00 -0.02 0.04 0.00 -0.01 0.02 4 1 0.01 0.13 0.02 -0.01 -0.07 -0.01 0.00 -0.03 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 0.00 -0.08 0.02 0.00 -0.02 0.01 7 1 0.00 -0.42 0.49 0.00 0.44 -0.54 0.00 0.12 -0.16 8 1 0.03 0.64 0.26 0.03 0.59 0.25 0.01 0.17 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.01 0.01 0.00 0.03 -0.04 0.00 0.05 -0.06 11 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.07 -0.04 0.04 12 1 -0.01 0.00 -0.01 -0.05 -0.02 -0.06 0.25 0.08 0.26 13 1 0.02 0.00 -0.01 -0.16 0.02 0.08 0.56 -0.06 -0.28 14 1 0.00 -0.01 0.01 -0.01 -0.13 0.16 0.02 0.40 -0.46 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.00 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.02 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 -0.07 0.01 -0.01 -0.01 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 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 -- 3137.8079 3142.3044 3143.7083 Red. masses -- 1.1031 1.1027 1.1019 Frc consts -- 6.3992 6.4149 6.4164 IR Inten -- 1.8488 30.1323 12.1507 Atom AN X Y Z X Y Z X Y Z 1 1 0.51 0.09 0.25 0.26 0.05 0.13 0.20 0.04 0.10 2 6 -0.05 -0.05 -0.03 -0.02 -0.03 -0.01 -0.02 -0.02 -0.01 3 1 -0.01 -0.03 0.03 0.00 0.00 -0.02 0.00 -0.02 0.03 4 1 0.04 0.57 0.09 0.02 0.31 0.05 0.02 0.23 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.03 8 1 0.00 0.05 0.02 0.00 0.03 0.01 0.00 0.05 0.02 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 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.04 12 1 -0.01 0.00 -0.01 0.10 0.03 0.09 -0.31 -0.11 -0.29 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.02 14 1 0.00 0.01 -0.01 -0.01 -0.05 0.06 0.02 0.19 -0.22 15 6 0.04 0.03 0.01 -0.08 0.01 0.01 0.00 -0.06 -0.03 16 1 -0.39 -0.02 -0.16 0.61 0.04 0.26 0.16 0.00 0.06 17 1 -0.09 -0.37 -0.04 0.02 0.13 0.02 0.15 0.58 0.06 18 1 -0.02 0.02 0.03 0.36 -0.24 -0.37 -0.30 0.18 0.29 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 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 -- 3144.3985 3152.8570 3900.5786 Red. masses -- 1.1016 1.1027 1.0663 Frc consts -- 6.4171 6.4584 9.5589 IR Inten -- 17.6411 10.2874 26.2758 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.02 0.05 0.30 0.07 0.14 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 -0.02 0.06 -0.07 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.03 -0.41 0.75 0.00 0.00 0.00 4 1 0.01 0.11 0.02 -0.04 -0.36 -0.07 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.03 -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 -0.04 0.05 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.04 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.49 0.17 0.46 0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.34 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.01 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 17 1 0.09 0.34 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.26 0.16 0.26 0.02 -0.01 -0.02 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 0.06 -0.01 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.21 0.42 ------------------- - 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 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 794.803241610.476081817.05757 X 0.99774 -0.06452 -0.01899 Y 0.06468 0.99788 0.00787 Z 0.01844 -0.00908 0.99979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10898 0.05378 0.04767 Rotational constants (GHZ): 2.27068 1.12063 0.99322 Zero-point vibrational energy 499495.2 (Joules/Mol) 119.38223 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.35 131.19 221.21 270.16 314.23 (Kelvin) 363.82 366.34 376.13 409.77 473.60 483.01 522.36 544.59 656.22 699.11 786.58 809.01 1115.66 1199.92 1227.73 1309.42 1369.84 1384.35 1440.08 1479.60 1561.55 1587.02 1629.27 1713.06 1755.45 1809.91 1844.31 1880.14 1900.08 1966.54 2010.39 2029.76 2053.08 2057.87 2078.22 2126.73 2138.73 2150.99 2160.22 2163.11 2169.69 2187.77 4321.62 4381.07 4402.82 4406.22 4415.14 4480.87 4486.74 4514.60 4521.07 4523.09 4524.08 4536.25 5612.06 Zero-point correction= 0.190248 (Hartree/Particle) Thermal correction to Energy= 0.201217 Thermal correction to Enthalpy= 0.202161 Thermal correction to Gibbs Free Energy= 0.154024 Sum of electronic and zero-point Energies= -461.859451 Sum of electronic and thermal Energies= -461.848481 Sum of electronic and thermal Enthalpies= -461.847537 Sum of electronic and thermal Free Energies= -461.895675 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.266 40.481 101.314 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.232 Vibrational 124.488 34.519 30.134 Vibration 1 0.598 1.970 4.220 Vibration 2 0.602 1.955 3.635 Vibration 3 0.619 1.899 2.625 Vibration 4 0.632 1.857 2.250 Vibration 5 0.646 1.813 1.972 Vibration 6 0.664 1.758 1.710 Vibration 7 0.665 1.755 1.698 Vibration 8 0.669 1.743 1.652 Vibration 9 0.683 1.702 1.505 Vibration 10 0.712 1.617 1.264 Vibration 11 0.717 1.604 1.232 Vibration 12 0.737 1.548 1.109 Vibration 13 0.749 1.516 1.045 Vibration 14 0.814 1.347 0.778 Vibration 15 0.842 1.281 0.694 Vibration 16 0.902 1.147 0.551 Vibration 17 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.142604D-70 -70.845867 -163.128637 Total V=0 0.458995D+17 16.661808 38.365231 Vib (Bot) 0.216426D-84 -84.664691 -194.947655 Vib (Bot) 1 0.304909D+01 0.484171 1.114844 Vib (Bot) 2 0.225448D+01 0.353045 0.812917 Vib (Bot) 3 0.131741D+01 0.119720 0.275665 Vib (Bot) 4 0.106674D+01 0.028059 0.064609 Vib (Bot) 5 0.906283D+00 -0.042736 -0.098403 Vib (Bot) 6 0.770773D+00 -0.113073 -0.260361 Vib (Bot) 7 0.764839D+00 -0.116430 -0.268090 Vib (Bot) 8 0.742458D+00 -0.129328 -0.297789 Vib (Bot) 9 0.673336D+00 -0.171768 -0.395511 Vib (Bot) 10 0.567923D+00 -0.245710 -0.565769 Vib (Bot) 11 0.554609D+00 -0.256013 -0.589492 Vib (Bot) 12 0.503825D+00 -0.297720 -0.685526 Vib (Bot) 13 0.478176D+00 -0.320412 -0.737776 Vib (Bot) 14 0.374121D+00 -0.426988 -0.983175 Vib (Bot) 15 0.342447D+00 -0.465406 -1.071637 Vib (Bot) 16 0.287964D+00 -0.540662 -1.244920 Vib (Bot) 17 0.275792D+00 -0.559418 -1.288107 Vib (V=0) 0.696601D+03 2.842984 6.546213 Vib (V=0) 1 0.358982D+01 0.555072 1.278101 Vib (V=0) 2 0.280926D+01 0.448591 1.032919 Vib (V=0) 3 0.190910D+01 0.280828 0.646631 Vib (V=0) 4 0.167811D+01 0.224820 0.517667 Vib (V=0) 5 0.153506D+01 0.186125 0.428570 Vib (V=0) 6 0.141874D+01 0.151904 0.349772 Vib (V=0) 7 0.141377D+01 0.150379 0.346261 Vib (V=0) 8 0.139512D+01 0.144612 0.332982 Vib (V=0) 9 0.133868D+01 0.126676 0.291683 Vib (V=0) 10 0.125666D+01 0.099218 0.228459 Vib (V=0) 11 0.124672D+01 0.095769 0.220516 Vib (V=0) 12 0.120982D+01 0.082720 0.190469 Vib (V=0) 13 0.119185D+01 0.076221 0.175504 Vib (V=0) 14 0.112447D+01 0.050949 0.117315 Vib (V=0) 15 0.110603D+01 0.043766 0.100775 Vib (V=0) 16 0.107700D+01 0.032214 0.074175 Vib (V=0) 17 0.107102D+01 0.029797 0.068609 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.545931D+06 5.737138 13.210248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001093 0.000000136 -0.000000091 2 6 0.000006191 -0.000008223 -0.000009560 3 1 0.000001676 -0.000000752 -0.000002161 4 1 0.000000898 -0.000001867 0.000000009 5 6 0.000006105 0.000046325 -0.000002305 6 6 -0.000002795 -0.000003110 -0.000003695 7 1 0.000001427 0.000000328 -0.000003824 8 1 -0.000001109 -0.000001795 0.000003536 9 6 0.000010766 -0.000011328 0.000014098 10 1 -0.000001958 0.000002592 0.000005680 11 6 0.000001584 0.000004970 0.000000125 12 1 0.000001663 -0.000002928 0.000000454 13 1 -0.000000297 0.000001640 -0.000002265 14 1 -0.000002918 -0.000000189 -0.000003463 15 6 -0.000003436 -0.000001597 0.000008029 16 1 0.000001176 0.000001654 0.000001728 17 1 -0.000000168 0.000001957 0.000000151 18 1 -0.000001691 0.000003641 0.000002433 19 8 -0.000007212 -0.000036999 0.000023348 20 8 -0.000000843 0.000004313 -0.000021038 21 8 -0.000003150 0.000012698 -0.000017183 22 1 -0.000004817 -0.000011467 0.000005995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046325 RMS 0.000009703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031479 RMS 0.000005094 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 --- 0.00200 0.00232 0.00280 0.00313 0.00423 Eigenvalues --- 0.00590 0.00846 0.03448 0.03758 0.03796 Eigenvalues --- 0.04225 0.04379 0.04461 0.04489 0.04522 Eigenvalues --- 0.04601 0.04644 0.05847 0.06941 0.07083 Eigenvalues --- 0.07127 0.07764 0.11198 0.12283 0.12419 Eigenvalues --- 0.12632 0.12986 0.13369 0.13997 0.14481 Eigenvalues --- 0.14741 0.15114 0.16121 0.18124 0.18298 Eigenvalues --- 0.19746 0.20997 0.21467 0.24855 0.27971 Eigenvalues --- 0.29184 0.29564 0.31398 0.31761 0.33533 Eigenvalues --- 0.33776 0.33911 0.34181 0.34247 0.34303 Eigenvalues --- 0.34361 0.34461 0.34532 0.34858 0.34994 Eigenvalues --- 0.35978 0.36872 0.38708 0.53494 0.54767 Angle between quadratic step and forces= 73.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047861 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 0.00000 0.00000 0.00000 0.00000 2.05899 R2 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R3 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 R4 2.87254 0.00002 0.00000 0.00006 0.00006 2.87261 R5 2.88422 0.00000 0.00000 0.00003 0.00003 2.88425 R6 2.86935 0.00001 0.00000 0.00005 0.00005 2.86941 R7 2.80353 -0.00003 0.00000 -0.00021 -0.00021 2.80332 R8 2.06210 0.00000 0.00000 0.00001 0.00001 2.06211 R9 2.06234 0.00000 0.00000 -0.00001 -0.00001 2.06233 R10 2.87965 0.00000 0.00000 0.00000 0.00000 2.87965 R11 2.07230 0.00000 0.00000 0.00000 0.00000 2.07230 R12 2.87178 0.00000 0.00000 0.00003 0.00003 2.87180 R13 2.68991 0.00001 0.00000 0.00004 0.00004 2.68995 R14 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R15 2.06385 0.00000 0.00000 -0.00001 -0.00001 2.06384 R16 2.06006 0.00000 0.00000 0.00000 0.00000 2.06006 R17 2.05827 0.00000 0.00000 0.00000 0.00000 2.05828 R18 2.05883 0.00000 0.00000 0.00000 0.00000 2.05882 R19 2.05743 0.00000 0.00000 0.00001 0.00001 2.05744 R20 2.45038 0.00002 0.00000 0.00006 0.00006 2.45044 R21 1.80911 0.00000 0.00000 0.00001 0.00001 1.80912 A1 1.90019 0.00000 0.00000 -0.00001 -0.00001 1.90019 A2 1.89491 0.00000 0.00000 0.00000 0.00000 1.89491 A3 1.92759 0.00000 0.00000 -0.00002 -0.00002 1.92758 A4 1.89769 0.00000 0.00000 0.00000 0.00000 1.89769 A5 1.93083 0.00000 0.00000 0.00001 0.00001 1.93084 A6 1.91199 0.00000 0.00000 0.00000 0.00000 1.91200 A7 1.92689 0.00000 0.00000 -0.00003 -0.00003 1.92686 A8 1.94763 0.00001 0.00000 -0.00001 -0.00001 1.94762 A9 1.87724 0.00000 0.00000 0.00008 0.00008 1.87732 A10 1.99315 0.00000 0.00000 -0.00008 -0.00008 1.99307 A11 1.91805 0.00000 0.00000 0.00005 0.00005 1.91811 A12 1.79313 0.00000 0.00000 0.00000 0.00000 1.79314 A13 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A14 1.86894 0.00000 0.00000 0.00000 0.00000 1.86895 A15 2.06416 0.00000 0.00000 -0.00002 -0.00002 2.06415 A16 1.86164 0.00000 0.00000 0.00002 0.00002 1.86166 A17 1.90027 0.00000 0.00000 0.00001 0.00001 1.90028 A18 1.86989 0.00000 0.00000 -0.00001 -0.00001 1.86988 A19 1.90446 0.00000 0.00000 0.00002 0.00002 1.90448 A20 1.99539 0.00000 0.00000 0.00001 0.00001 1.99540 A21 1.82422 0.00000 0.00000 -0.00006 -0.00006 1.82415 A22 1.90199 0.00000 0.00000 0.00001 0.00001 1.90200 A23 1.89702 0.00000 0.00000 0.00007 0.00007 1.89709 A24 1.93770 0.00000 0.00000 -0.00005 -0.00005 1.93765 A25 1.94525 -0.00001 0.00000 0.00000 0.00000 1.94525 A26 1.92378 0.00000 0.00000 -0.00001 -0.00001 1.92376 A27 1.92695 0.00000 0.00000 -0.00003 -0.00003 1.92692 A28 1.88146 0.00000 0.00000 0.00005 0.00005 1.88151 A29 1.88850 0.00000 0.00000 0.00005 0.00005 1.88855 A30 1.89647 0.00000 0.00000 -0.00005 -0.00005 1.89642 A31 1.92806 0.00000 0.00000 0.00001 0.00001 1.92807 A32 1.91245 0.00000 0.00000 -0.00001 -0.00001 1.91244 A33 1.94586 0.00000 0.00000 -0.00001 -0.00001 1.94585 A34 1.89410 0.00000 0.00000 0.00001 0.00001 1.89411 A35 1.89029 0.00000 0.00000 -0.00001 -0.00001 1.89028 A36 1.89195 0.00000 0.00000 0.00001 0.00001 1.89196 A37 1.98106 -0.00002 0.00000 -0.00005 -0.00005 1.98101 A38 1.89687 0.00000 0.00000 0.00000 0.00000 1.89687 D1 3.03102 0.00000 0.00000 0.00004 0.00004 3.03106 D2 -1.01574 0.00000 0.00000 -0.00010 -0.00010 -1.01584 D3 0.93833 0.00000 0.00000 -0.00006 -0.00006 0.93827 D4 0.92599 0.00000 0.00000 0.00005 0.00005 0.92604 D5 -3.12077 0.00000 0.00000 -0.00009 -0.00009 -3.12086 D6 -1.16670 0.00000 0.00000 -0.00004 -0.00004 -1.16675 D7 -1.16581 0.00000 0.00000 0.00004 0.00004 -1.16577 D8 1.07061 0.00000 0.00000 -0.00010 -0.00010 1.07051 D9 3.02468 0.00000 0.00000 -0.00006 -0.00006 3.02462 D10 -1.12777 0.00000 0.00000 -0.00020 -0.00020 -1.12798 D11 0.87332 0.00000 0.00000 -0.00018 -0.00018 0.87314 D12 2.98540 0.00000 0.00000 -0.00020 -0.00020 2.98519 D13 2.94412 0.00000 0.00000 -0.00010 -0.00010 2.94402 D14 -1.33798 0.00000 0.00000 -0.00007 -0.00007 -1.33805 D15 0.77410 -0.00001 0.00000 -0.00010 -0.00010 0.77401 D16 0.94015 0.00000 0.00000 -0.00009 -0.00009 0.94007 D17 2.94124 0.00000 0.00000 -0.00007 -0.00007 2.94118 D18 -1.22986 0.00000 0.00000 -0.00009 -0.00009 -1.22995 D19 0.86012 0.00000 0.00000 0.00009 0.00009 0.86021 D20 -1.22582 0.00000 0.00000 0.00008 0.00008 -1.22573 D21 2.96291 0.00000 0.00000 0.00008 0.00008 2.96300 D22 3.06061 0.00000 0.00000 -0.00003 -0.00003 3.06058 D23 0.97468 0.00000 0.00000 -0.00004 -0.00004 0.97464 D24 -1.11978 0.00000 0.00000 -0.00004 -0.00004 -1.11982 D25 -1.14643 0.00000 0.00000 0.00000 0.00000 -1.14643 D26 3.05083 0.00000 0.00000 -0.00001 -0.00001 3.05082 D27 0.95637 0.00000 0.00000 -0.00001 -0.00001 0.95636 D28 1.05517 0.00000 0.00000 -0.00005 -0.00005 1.05512 D29 -1.04313 0.00000 0.00000 -0.00009 -0.00009 -1.04322 D30 3.11212 0.00000 0.00000 -0.00003 -0.00003 3.11210 D31 -0.97232 0.00000 0.00000 -0.00048 -0.00048 -0.97280 D32 1.16227 0.00000 0.00000 -0.00044 -0.00044 1.16183 D33 -2.99887 0.00000 0.00000 -0.00054 -0.00054 -2.99940 D34 -3.13683 0.00000 0.00000 -0.00047 -0.00047 -3.13731 D35 -1.00224 0.00000 0.00000 -0.00043 -0.00043 -1.00268 D36 1.11981 0.00000 0.00000 -0.00053 -0.00053 1.11928 D37 1.13927 0.00000 0.00000 -0.00049 -0.00049 1.13878 D38 -3.00932 0.00000 0.00000 -0.00045 -0.00045 -3.00978 D39 -0.88727 0.00000 0.00000 -0.00055 -0.00055 -0.88782 D40 -1.14391 0.00000 0.00000 -0.00008 -0.00008 -1.14399 D41 3.05085 0.00000 0.00000 -0.00013 -0.00013 3.05072 D42 0.95548 0.00000 0.00000 -0.00004 -0.00004 0.95543 D43 0.99202 0.00000 0.00000 -0.00003 -0.00003 0.99199 D44 -1.09640 0.00000 0.00000 -0.00008 -0.00008 -1.09648 D45 3.09141 0.00000 0.00000 0.00000 0.00000 3.09141 D46 3.08088 0.00000 0.00000 0.00003 0.00003 3.08090 D47 0.99246 0.00000 0.00000 -0.00002 -0.00002 0.99243 D48 -1.10292 0.00000 0.00000 0.00006 0.00006 -1.10285 D49 -3.02982 -0.00001 0.00000 -0.00306 -0.00306 -3.03288 D50 1.22166 -0.00001 0.00000 -0.00309 -0.00309 1.21857 D51 -0.87016 -0.00001 0.00000 -0.00312 -0.00312 -0.87328 Item Value Threshold Converged? 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"THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 8 days 16 hours 35 minutes 40.2 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 10:49:04 2018.