Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496733/Gau-27178.inp" -scrdir="/scratch/9496733/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r021-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M021 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.82651 -2.27638 0.21719 6 2.34219 -1.35945 0.52848 1 2.37682 -1.35436 1.62341 1 3.36795 -1.39564 0.1491 6 1.62192 -0.11489 -0.01139 6 0.15158 -0.11361 0.47247 1 0.13901 -0.12991 1.57061 1 -0.30843 -1.05768 0.15283 6 -0.69432 1.05959 -0.03733 1 -0.56837 1.16799 -1.12029 1 -0.35601 2.00167 0.41314 6 -2.18059 0.93858 0.28358 1 -2.37815 0.73345 1.33883 1 -2.72998 1.82831 -0.03849 6 2.37374 1.15618 0.39355 1 2.35651 1.28819 1.48051 1 1.9317 2.03967 -0.07461 1 3.41611 1.09279 0.06765 8 1.66041 -0.12392 -1.45449 1 1.28342 -0.95681 -1.77077 8 -2.79559 -0.14852 -0.48088 8 -2.87033 -1.27503 0.21221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0971 estimate D2E/DX2 ! ! R2 R(2,3) 1.0955 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.536 estimate D2E/DX2 ! ! R5 R(5,6) 1.5479 estimate D2E/DX2 ! ! R6 R(5,15) 1.5313 estimate D2E/DX2 ! ! R7 R(5,19) 1.4436 estimate D2E/DX2 ! ! R8 R(6,7) 1.0983 estimate D2E/DX2 ! ! R9 R(6,8) 1.0977 estimate D2E/DX2 ! ! R10 R(6,9) 1.5336 estimate D2E/DX2 ! ! R11 R(9,10) 1.0956 estimate D2E/DX2 ! ! R12 R(9,11) 1.0977 estimate D2E/DX2 ! ! R13 R(9,12) 1.5253 estimate D2E/DX2 ! ! R14 R(12,13) 1.093 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,21) 1.4644 estimate D2E/DX2 ! ! R17 R(15,16) 1.0951 estimate D2E/DX2 ! ! R18 R(15,17) 1.0932 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9674 estimate D2E/DX2 ! ! R21 R(21,22) 1.3248 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.5979 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3364 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9205 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4841 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.246 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1526 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6478 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.451 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.4989 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.5208 estimate D2E/DX2 ! ! A11 A(6,5,19) 109.7429 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.8592 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.868 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.8375 estimate D2E/DX2 ! ! A15 A(5,6,9) 114.8766 estimate D2E/DX2 ! ! A16 A(7,6,8) 105.8771 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.7188 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2677 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.929 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.4966 estimate D2E/DX2 ! ! A21 A(6,9,12) 114.006 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5762 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.1363 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.3835 estimate D2E/DX2 ! ! A25 A(9,12,13) 113.2119 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2734 estimate D2E/DX2 ! ! A27 A(9,12,21) 110.9949 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.2455 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.784 estimate D2E/DX2 ! ! A30 A(14,12,21) 103.8347 estimate D2E/DX2 ! ! A31 A(5,15,16) 110.7827 estimate D2E/DX2 ! ! A32 A(5,15,17) 111.0424 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.9335 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7403 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5225 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.7298 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.7721 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.4479 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 57.1513 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.2939 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -63.3081 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -62.578 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 61.9767 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 176.9626 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 177.0887 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -58.3566 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 56.6293 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 58.4108 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.0255 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -178.1193 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -64.9337 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -179.37 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 58.5362 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 178.7219 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 64.2855 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -57.8083 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -65.1741 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 173.882 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 54.7647 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 57.7211 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -63.2228 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 177.6599 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 176.9532 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 56.0094 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -63.1079 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 55.355 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -65.0464 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 173.8732 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 48.828 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -68.5273 estimate D2E/DX2 ! ! D33 D(5,6,9,12) 171.7288 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 171.8435 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 54.4881 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -65.2557 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -72.4888 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 170.1559 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 50.412 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 51.2794 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.101 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -68.7944 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 174.6113 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -60.567 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 54.5376 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -70.7575 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.0641 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 169.1687 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 96.3677 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -27.4595 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -143.9799 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 1.826510 -2.276378 0.217193 2 6 0 2.342186 -1.359447 0.528481 3 1 0 2.376817 -1.354364 1.623408 4 1 0 3.367946 -1.395644 0.149100 5 6 0 1.621920 -0.114893 -0.011389 6 6 0 0.151576 -0.113613 0.472470 7 1 0 0.139009 -0.129908 1.570609 8 1 0 -0.308430 -1.057676 0.152830 9 6 0 -0.694322 1.059594 -0.037326 10 1 0 -0.568369 1.167992 -1.120288 11 1 0 -0.356014 2.001665 0.413135 12 6 0 -2.180588 0.938583 0.283581 13 1 0 -2.378151 0.733448 1.338827 14 1 0 -2.729982 1.828311 -0.038490 15 6 0 2.373737 1.156183 0.393551 16 1 0 2.356509 1.288195 1.480505 17 1 0 1.931703 2.039668 -0.074607 18 1 0 3.416108 1.092787 0.067645 19 8 0 1.660407 -0.123918 -1.454494 20 1 0 1.283419 -0.956810 -1.770769 21 8 0 -2.795590 -0.148521 -0.480880 22 8 0 -2.870333 -1.275027 0.212210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097080 0.000000 3 H 1.769290 1.095486 0.000000 4 H 1.776613 1.094269 1.776971 0.000000 5 C 2.183145 1.535955 2.186028 2.171333 0.000000 6 C 2.747385 2.520717 2.795679 3.477529 1.547912 7 H 3.047413 2.729796 2.551444 3.748174 2.168402 8 H 2.459135 2.694057 3.075902 3.691880 2.154544 9 C 4.189043 3.923299 4.244658 4.750260 2.597127 10 H 4.403179 4.192579 4.750186 4.866020 2.769985 11 H 4.806605 4.311689 4.494002 5.047703 2.927842 12 C 5.137822 5.079016 5.274721 6.021041 3.956752 13 H 5.291152 5.226706 5.200929 6.242284 4.306197 14 H 6.138034 6.017487 6.242653 6.900275 4.766112 15 C 3.480379 2.519444 2.795604 2.749551 1.531287 16 H 3.818774 2.813639 2.646498 3.162062 2.175781 17 H 4.327178 3.476520 3.821104 3.730175 2.177635 18 H 3.728332 2.716455 3.080434 2.490230 2.164220 19 O 2.730423 2.433833 3.391271 2.665425 1.443646 20 H 2.447080 2.563134 3.588036 2.867704 1.979602 21 O 5.136038 5.374188 5.712782 6.319918 4.442516 22 O 4.802402 5.222787 5.434184 6.239764 4.645024 6 7 8 9 10 6 C 0.000000 7 H 1.098332 0.000000 8 H 1.097739 1.752442 0.000000 9 C 1.533574 2.166751 2.160533 0.000000 10 H 2.167420 3.070155 2.577207 1.095637 0.000000 11 H 2.176136 2.475560 3.070764 1.097664 1.758264 12 C 2.565499 2.859833 2.739913 1.525323 2.150053 13 H 2.804925 2.671180 2.983029 2.198965 3.084053 14 H 3.512197 3.828176 3.772193 2.175968 2.505769 15 C 2.560588 2.834344 3.486135 3.099673 3.308751 16 H 2.800523 2.633712 3.790479 3.415207 3.915799 17 H 2.846887 3.259992 3.829290 2.803202 2.846687 18 H 3.503777 3.807002 4.301620 4.111904 4.158473 19 O 2.447421 3.386139 2.707714 2.992293 2.597724 20 H 2.650315 3.627430 2.498878 3.313936 2.892582 21 O 3.097722 3.580618 2.722887 2.464064 2.665063 22 O 3.247853 3.494665 2.571792 3.201210 3.611500 11 12 13 14 15 11 H 0.000000 12 C 2.115655 0.000000 13 H 2.560140 1.093003 0.000000 14 H 2.422755 1.094157 1.794300 0.000000 15 C 2.857755 4.560846 4.863403 5.165885 0.000000 16 H 3.001016 4.705327 4.769153 5.335866 1.095077 17 H 2.339441 4.272192 4.720047 4.666614 1.093212 18 H 3.895424 5.602983 5.942934 6.190855 1.093970 19 O 3.474492 4.347764 4.984744 5.009170 2.358552 20 H 4.026134 4.451091 5.092510 5.183153 3.215247 21 O 3.372550 1.464385 2.064814 2.026790 5.402668 22 O 4.135079 2.319679 2.354884 3.116610 5.783073 16 17 18 19 20 16 H 0.000000 17 H 1.778636 0.000000 18 H 1.776825 1.766431 0.000000 19 O 3.330592 2.580464 2.622930 0.000000 20 H 4.094185 3.503729 3.482668 0.967398 0.000000 21 O 5.696956 5.224991 6.358217 4.561188 4.353787 22 O 5.958067 5.842005 6.719136 4.962918 4.613797 21 22 21 O 0.000000 22 O 1.324755 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 1.826510 2.276378 -0.217193 2 6 0 2.342186 1.359447 -0.528481 3 1 0 2.376817 1.354364 -1.623408 4 1 0 3.367946 1.395644 -0.149100 5 6 0 1.621920 0.114893 0.011389 6 6 0 0.151576 0.113613 -0.472470 7 1 0 0.139009 0.129908 -1.570609 8 1 0 -0.308430 1.057676 -0.152830 9 6 0 -0.694322 -1.059594 0.037326 10 1 0 -0.568369 -1.167992 1.120288 11 1 0 -0.356014 -2.001665 -0.413135 12 6 0 -2.180588 -0.938583 -0.283581 13 1 0 -2.378151 -0.733448 -1.338827 14 1 0 -2.729982 -1.828311 0.038490 15 6 0 2.373737 -1.156183 -0.393551 16 1 0 2.356509 -1.288195 -1.480505 17 1 0 1.931703 -2.039668 0.074607 18 1 0 3.416108 -1.092787 -0.067645 19 8 0 1.660407 0.123918 1.454494 20 1 0 1.283419 0.956810 1.770769 21 8 0 -2.795590 0.148521 0.480880 22 8 0 -2.870333 1.275027 -0.212210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8515332 0.7818979 0.7200017 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 485.8707786776 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 = 485.8562111008 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 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) = -462.044517539 A.U. after 19 cycles NFock= 19 Conv=0.32D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -- -19.37276 -19.32428 -19.25294 -10.35575 -10.35388 Alpha occ. eigenvalues -- -10.30072 -10.29152 -10.28102 -10.27808 -1.29141 Alpha occ. eigenvalues -- -1.12395 -0.98768 -0.90856 -0.86307 -0.79532 Alpha occ. eigenvalues -- -0.78274 -0.71030 -0.66762 -0.61701 -0.60742 Alpha occ. eigenvalues -- -0.58467 -0.57045 -0.55596 -0.54368 -0.52006 Alpha occ. eigenvalues -- -0.50178 -0.49379 -0.47462 -0.46935 -0.45534 Alpha occ. eigenvalues -- -0.44836 -0.43075 -0.42950 -0.40537 -0.37088 Alpha occ. eigenvalues -- -0.36951 -0.35799 Alpha virt. eigenvalues -- 0.02758 0.03205 0.03881 0.04011 0.05064 Alpha virt. eigenvalues -- 0.05501 0.05600 0.05962 0.06454 0.07629 Alpha virt. eigenvalues -- 0.07866 0.08314 0.08740 0.10193 0.10788 Alpha virt. eigenvalues -- 0.11000 0.11459 0.11634 0.11979 0.12399 Alpha virt. eigenvalues -- 0.12696 0.13265 0.13486 0.13867 0.14413 Alpha virt. eigenvalues -- 0.14548 0.14902 0.15553 0.15758 0.16480 Alpha virt. eigenvalues -- 0.17051 0.17556 0.17993 0.18404 0.18816 Alpha virt. eigenvalues -- 0.19476 0.20002 0.20361 0.20615 0.21860 Alpha virt. eigenvalues -- 0.22175 0.22573 0.23090 0.23297 0.23479 Alpha virt. eigenvalues -- 0.24173 0.25040 0.25200 0.25435 0.25943 Alpha virt. eigenvalues -- 0.26239 0.26932 0.27471 0.27886 0.28394 Alpha virt. eigenvalues -- 0.28869 0.29169 0.29825 0.30238 0.30909 Alpha virt. eigenvalues -- 0.31164 0.31495 0.31548 0.32457 0.33373 Alpha virt. eigenvalues -- 0.34116 0.34232 0.34438 0.34935 0.35447 Alpha virt. eigenvalues -- 0.35724 0.36374 0.37163 0.37329 0.37431 Alpha virt. eigenvalues -- 0.37916 0.38237 0.38985 0.39023 0.39598 Alpha virt. eigenvalues -- 0.40026 0.40191 0.40658 0.40990 0.41395 Alpha virt. eigenvalues -- 0.42455 0.42741 0.42928 0.43298 0.43692 Alpha virt. eigenvalues -- 0.44312 0.44925 0.45300 0.45524 0.46045 Alpha virt. eigenvalues -- 0.46513 0.47020 0.48013 0.48085 0.48860 Alpha virt. eigenvalues -- 0.49152 0.49593 0.49893 0.50525 0.51230 Alpha virt. eigenvalues -- 0.51735 0.51909 0.52406 0.52810 0.53728 Alpha virt. eigenvalues -- 0.54174 0.54544 0.55122 0.55225 0.55770 Alpha virt. eigenvalues -- 0.56306 0.57089 0.57523 0.58246 0.58399 Alpha virt. eigenvalues -- 0.58779 0.59830 0.59912 0.60410 0.61268 Alpha virt. eigenvalues -- 0.61430 0.62171 0.62457 0.63227 0.63854 Alpha virt. eigenvalues -- 0.64380 0.64498 0.64872 0.66977 0.68206 Alpha virt. eigenvalues -- 0.68820 0.69731 0.70075 0.70494 0.71518 Alpha virt. eigenvalues -- 0.72207 0.73054 0.73638 0.74127 0.75236 Alpha virt. eigenvalues -- 0.75786 0.76350 0.76459 0.77307 0.77712 Alpha virt. eigenvalues -- 0.78458 0.78792 0.79408 0.79954 0.80404 Alpha virt. eigenvalues -- 0.81647 0.81854 0.82682 0.83116 0.83313 Alpha virt. eigenvalues -- 0.83847 0.84783 0.85407 0.85953 0.86664 Alpha virt. eigenvalues -- 0.87213 0.87763 0.88005 0.88728 0.89356 Alpha virt. eigenvalues -- 0.90107 0.90640 0.91196 0.91692 0.92027 Alpha virt. eigenvalues -- 0.92392 0.93041 0.94187 0.94344 0.95089 Alpha virt. eigenvalues -- 0.95608 0.96014 0.96442 0.96549 0.97413 Alpha virt. eigenvalues -- 0.97973 0.98537 0.99532 0.99697 1.00456 Alpha virt. eigenvalues -- 1.01045 1.01554 1.02112 1.02671 1.03814 Alpha virt. eigenvalues -- 1.04309 1.04689 1.05223 1.06039 1.06585 Alpha virt. eigenvalues -- 1.07346 1.07938 1.08795 1.09660 1.09920 Alpha virt. eigenvalues -- 1.10844 1.11182 1.11551 1.12130 1.12388 Alpha virt. eigenvalues -- 1.12951 1.13916 1.14776 1.15653 1.16117 Alpha virt. eigenvalues -- 1.16560 1.16982 1.18280 1.18915 1.19349 Alpha virt. eigenvalues -- 1.19979 1.20391 1.21431 1.21736 1.22014 Alpha virt. eigenvalues -- 1.22886 1.23196 1.24638 1.25206 1.26447 Alpha virt. eigenvalues -- 1.26907 1.27794 1.28796 1.29144 1.30296 Alpha virt. eigenvalues -- 1.30841 1.31836 1.32458 1.34429 1.34545 Alpha virt. eigenvalues -- 1.35247 1.35744 1.37016 1.37904 1.38007 Alpha virt. eigenvalues -- 1.38400 1.39080 1.40454 1.40517 1.41818 Alpha virt. eigenvalues -- 1.42457 1.42780 1.43546 1.45115 1.45540 Alpha virt. eigenvalues -- 1.46717 1.46916 1.48300 1.48766 1.49337 Alpha virt. eigenvalues -- 1.49862 1.51302 1.51930 1.52289 1.52635 Alpha virt. eigenvalues -- 1.53064 1.53536 1.54484 1.54932 1.56300 Alpha virt. eigenvalues -- 1.57118 1.58204 1.58644 1.58789 1.59165 Alpha virt. eigenvalues -- 1.59332 1.60258 1.60674 1.61686 1.62027 Alpha virt. eigenvalues -- 1.62731 1.63336 1.63845 1.64689 1.65541 Alpha virt. eigenvalues -- 1.65760 1.66520 1.67432 1.67727 1.68647 Alpha virt. eigenvalues -- 1.68914 1.69983 1.70613 1.70968 1.72299 Alpha virt. eigenvalues -- 1.72540 1.73553 1.73943 1.75514 1.76320 Alpha virt. eigenvalues -- 1.76779 1.77339 1.77837 1.78309 1.79428 Alpha virt. eigenvalues -- 1.80303 1.80884 1.81889 1.82867 1.83446 Alpha virt. eigenvalues -- 1.84197 1.85591 1.85986 1.86655 1.87578 Alpha virt. eigenvalues -- 1.88273 1.88593 1.90390 1.90800 1.91658 Alpha virt. eigenvalues -- 1.93352 1.93975 1.94813 1.95056 1.95508 Alpha virt. eigenvalues -- 1.96270 1.98292 1.98975 1.99415 2.00471 Alpha virt. eigenvalues -- 2.01228 2.01791 2.03257 2.04331 2.04839 Alpha virt. eigenvalues -- 2.06105 2.06232 2.06807 2.07529 2.08600 Alpha virt. eigenvalues -- 2.10323 2.11362 2.12171 2.12961 2.14099 Alpha virt. eigenvalues -- 2.14857 2.15847 2.16189 2.17094 2.17896 Alpha virt. eigenvalues -- 2.19473 2.20451 2.20958 2.22361 2.23034 Alpha virt. eigenvalues -- 2.23262 2.24049 2.24286 2.25420 2.26665 Alpha virt. eigenvalues -- 2.28529 2.30370 2.31536 2.32253 2.34340 Alpha virt. eigenvalues -- 2.34718 2.36822 2.38706 2.38761 2.39387 Alpha virt. eigenvalues -- 2.40978 2.42013 2.44113 2.44471 2.45793 Alpha virt. eigenvalues -- 2.46235 2.47614 2.49096 2.50005 2.52176 Alpha virt. eigenvalues -- 2.53671 2.55131 2.56680 2.57752 2.59686 Alpha virt. eigenvalues -- 2.62058 2.64563 2.64659 2.67094 2.67967 Alpha virt. eigenvalues -- 2.70024 2.72105 2.74270 2.75743 2.76916 Alpha virt. eigenvalues -- 2.79115 2.80878 2.83166 2.85258 2.88313 Alpha virt. eigenvalues -- 2.89265 2.91763 2.93015 2.94974 2.96678 Alpha virt. eigenvalues -- 2.97130 2.99094 3.00160 3.04457 3.05786 Alpha virt. eigenvalues -- 3.07939 3.09234 3.11019 3.16509 3.18548 Alpha virt. eigenvalues -- 3.19368 3.24432 3.26484 3.26980 3.29002 Alpha virt. eigenvalues -- 3.29317 3.31104 3.32094 3.32815 3.34406 Alpha virt. eigenvalues -- 3.35965 3.36749 3.38180 3.40395 3.41314 Alpha virt. eigenvalues -- 3.43381 3.43603 3.45565 3.45789 3.46790 Alpha virt. eigenvalues -- 3.47935 3.50018 3.51018 3.51771 3.52180 Alpha virt. eigenvalues -- 3.53311 3.55346 3.56864 3.57483 3.58080 Alpha virt. eigenvalues -- 3.59253 3.60930 3.61681 3.62231 3.63241 Alpha virt. eigenvalues -- 3.64031 3.65400 3.66383 3.67627 3.68452 Alpha virt. eigenvalues -- 3.68965 3.70653 3.71628 3.72870 3.73710 Alpha virt. eigenvalues -- 3.74635 3.75764 3.75990 3.77375 3.78412 Alpha virt. eigenvalues -- 3.79674 3.80676 3.80974 3.83550 3.84340 Alpha virt. eigenvalues -- 3.85184 3.86188 3.86620 3.88871 3.89738 Alpha virt. eigenvalues -- 3.91113 3.91986 3.92993 3.94374 3.95017 Alpha virt. eigenvalues -- 3.95778 3.96538 3.98368 3.99694 4.01261 Alpha virt. eigenvalues -- 4.02529 4.04126 4.04769 4.05738 4.06810 Alpha virt. eigenvalues -- 4.07201 4.08449 4.09462 4.11705 4.12225 Alpha virt. eigenvalues -- 4.12749 4.15674 4.15939 4.16186 4.17986 Alpha virt. eigenvalues -- 4.18890 4.20526 4.22057 4.24274 4.25246 Alpha virt. eigenvalues -- 4.26035 4.28118 4.28600 4.31027 4.33691 Alpha virt. eigenvalues -- 4.34375 4.36537 4.37734 4.38774 4.39215 Alpha virt. eigenvalues -- 4.40167 4.40505 4.42067 4.42750 4.45857 Alpha virt. eigenvalues -- 4.46209 4.48263 4.49215 4.49951 4.51553 Alpha virt. eigenvalues -- 4.52909 4.54734 4.55328 4.56474 4.57450 Alpha virt. eigenvalues -- 4.59796 4.60849 4.62337 4.62752 4.63742 Alpha virt. eigenvalues -- 4.66421 4.66674 4.68438 4.69010 4.70973 Alpha virt. eigenvalues -- 4.73248 4.74238 4.74871 4.77004 4.80423 Alpha virt. eigenvalues -- 4.81515 4.84415 4.85054 4.86026 4.86282 Alpha virt. eigenvalues -- 4.86841 4.87502 4.90411 4.92470 4.93459 Alpha virt. eigenvalues -- 4.95063 4.97508 4.99447 5.00082 5.03049 Alpha virt. eigenvalues -- 5.03999 5.04649 5.06151 5.07009 5.07727 Alpha virt. eigenvalues -- 5.08943 5.10310 5.12496 5.13665 5.14434 Alpha virt. eigenvalues -- 5.15686 5.17660 5.18225 5.19001 5.21278 Alpha virt. eigenvalues -- 5.22726 5.24205 5.25820 5.26540 5.28909 Alpha virt. eigenvalues -- 5.30075 5.31307 5.33016 5.34149 5.36241 Alpha virt. eigenvalues -- 5.37163 5.38801 5.40701 5.40845 5.42978 Alpha virt. eigenvalues -- 5.44650 5.47536 5.48201 5.51136 5.52898 Alpha virt. eigenvalues -- 5.54367 5.56776 5.58382 5.60392 5.62234 Alpha virt. eigenvalues -- 5.64641 5.65623 5.67723 5.72747 5.75788 Alpha virt. eigenvalues -- 5.80140 5.81323 5.85845 5.87773 5.88073 Alpha virt. eigenvalues -- 5.88386 5.89534 5.92577 5.92998 5.95194 Alpha virt. eigenvalues -- 5.99121 6.00151 6.02461 6.04433 6.07140 Alpha virt. eigenvalues -- 6.11457 6.13289 6.17179 6.19449 6.24547 Alpha virt. eigenvalues -- 6.30020 6.30951 6.38196 6.43002 6.47797 Alpha virt. eigenvalues -- 6.52779 6.53636 6.56948 6.57541 6.58641 Alpha virt. eigenvalues -- 6.59044 6.62590 6.63510 6.67232 6.68240 Alpha virt. eigenvalues -- 6.70919 6.73125 6.78193 6.79308 6.79838 Alpha virt. eigenvalues -- 6.82398 6.86538 6.91731 6.95989 7.03447 Alpha virt. eigenvalues -- 7.04945 7.09259 7.11743 7.15910 7.17046 Alpha virt. eigenvalues -- 7.19794 7.24535 7.31469 7.35976 7.43779 Alpha virt. eigenvalues -- 7.53641 7.65338 7.76057 7.82063 7.94189 Alpha virt. eigenvalues -- 8.23112 8.28116 13.18735 14.49912 16.53444 Alpha virt. eigenvalues -- 17.12962 17.46878 17.57050 17.92203 18.26609 Alpha virt. eigenvalues -- 19.18494 Beta occ. eigenvalues -- -19.36385 -19.30738 -19.25294 -10.35604 -10.35385 Beta occ. eigenvalues -- -10.30043 -10.29151 -10.28102 -10.27808 -1.26274 Beta occ. eigenvalues -- -1.12394 -0.95786 -0.90474 -0.85670 -0.79530 Beta occ. eigenvalues -- -0.77647 -0.70595 -0.66746 -0.59946 -0.59853 Beta occ. eigenvalues -- -0.56653 -0.56365 -0.55357 -0.52447 -0.51538 Beta occ. eigenvalues -- -0.49796 -0.48076 -0.47123 -0.45775 -0.44840 Beta occ. eigenvalues -- -0.44418 -0.42867 -0.42523 -0.40438 -0.36250 Beta occ. eigenvalues -- -0.35086 Beta virt. eigenvalues -- -0.03458 0.02798 0.03237 0.03900 0.04020 Beta virt. eigenvalues -- 0.05074 0.05531 0.05626 0.05980 0.06484 Beta virt. eigenvalues -- 0.07701 0.07875 0.08321 0.08753 0.10206 Beta virt. eigenvalues -- 0.10810 0.11041 0.11557 0.11663 0.12002 Beta virt. eigenvalues -- 0.12419 0.12752 0.13263 0.13554 0.14106 Beta virt. eigenvalues -- 0.14446 0.14687 0.14974 0.15651 0.15805 Beta virt. eigenvalues -- 0.16517 0.17107 0.17573 0.18098 0.18447 Beta virt. eigenvalues -- 0.18816 0.19573 0.20191 0.20554 0.20751 Beta virt. eigenvalues -- 0.21935 0.22366 0.22741 0.23206 0.23390 Beta virt. eigenvalues -- 0.23541 0.24206 0.25112 0.25310 0.25647 Beta virt. eigenvalues -- 0.26089 0.26308 0.26999 0.27457 0.27955 Beta virt. eigenvalues -- 0.28432 0.28883 0.29208 0.29908 0.30288 Beta virt. eigenvalues -- 0.31097 0.31192 0.31532 0.31637 0.32523 Beta virt. eigenvalues -- 0.33424 0.34162 0.34241 0.34461 0.35013 Beta virt. eigenvalues -- 0.35535 0.35746 0.36397 0.37189 0.37378 Beta virt. eigenvalues -- 0.37448 0.37931 0.38245 0.38991 0.39060 Beta virt. eigenvalues -- 0.39707 0.40042 0.40209 0.40663 0.41052 Beta virt. eigenvalues -- 0.41409 0.42515 0.42769 0.42941 0.43314 Beta virt. eigenvalues -- 0.43695 0.44314 0.44944 0.45328 0.45545 Beta virt. eigenvalues -- 0.46079 0.46544 0.47078 0.48035 0.48121 Beta virt. eigenvalues -- 0.48902 0.49163 0.49604 0.49919 0.50582 Beta virt. eigenvalues -- 0.51274 0.51747 0.51928 0.52479 0.52838 Beta virt. eigenvalues -- 0.53788 0.54222 0.54594 0.55128 0.55261 Beta virt. eigenvalues -- 0.55785 0.56319 0.57101 0.57582 0.58418 Beta virt. eigenvalues -- 0.58432 0.58796 0.59868 0.59989 0.60452 Beta virt. eigenvalues -- 0.61310 0.61466 0.62185 0.62474 0.63298 Beta virt. eigenvalues -- 0.63896 0.64428 0.64536 0.64967 0.67090 Beta virt. eigenvalues -- 0.68291 0.68865 0.69761 0.70090 0.70544 Beta virt. eigenvalues -- 0.71534 0.72233 0.73082 0.73697 0.74204 Beta virt. eigenvalues -- 0.75296 0.75841 0.76392 0.76566 0.77367 Beta virt. eigenvalues -- 0.77731 0.78543 0.78854 0.79528 0.79975 Beta virt. eigenvalues -- 0.80476 0.81781 0.81940 0.82785 0.83211 Beta virt. eigenvalues -- 0.83402 0.83887 0.84915 0.85468 0.86026 Beta virt. eigenvalues -- 0.86701 0.87265 0.87864 0.88055 0.88817 Beta virt. eigenvalues -- 0.89439 0.90156 0.90716 0.91221 0.91749 Beta virt. eigenvalues -- 0.92093 0.92474 0.93117 0.94222 0.94613 Beta virt. eigenvalues -- 0.95147 0.95650 0.96081 0.96464 0.96675 Beta virt. eigenvalues -- 0.97474 0.98097 0.98591 0.99606 0.99818 Beta virt. eigenvalues -- 1.00630 1.01110 1.01590 1.02210 1.02749 Beta virt. eigenvalues -- 1.03887 1.04395 1.04778 1.05360 1.06146 Beta virt. eigenvalues -- 1.06675 1.07492 1.07993 1.08827 1.09731 Beta virt. eigenvalues -- 1.10098 1.10872 1.11287 1.11598 1.12202 Beta virt. eigenvalues -- 1.12442 1.13048 1.13940 1.14813 1.15701 Beta virt. eigenvalues -- 1.16212 1.16614 1.17006 1.18315 1.18942 Beta virt. eigenvalues -- 1.19362 1.19993 1.20463 1.21470 1.21763 Beta virt. eigenvalues -- 1.22057 1.22946 1.23307 1.24710 1.25235 Beta virt. eigenvalues -- 1.26564 1.26926 1.27962 1.28841 1.29194 Beta virt. eigenvalues -- 1.30329 1.30908 1.31868 1.32501 1.34455 Beta virt. eigenvalues -- 1.34565 1.35478 1.35827 1.37090 1.37976 Beta virt. eigenvalues -- 1.38046 1.38443 1.39129 1.40505 1.40550 Beta virt. eigenvalues -- 1.41831 1.42532 1.42869 1.43579 1.45146 Beta virt. eigenvalues -- 1.45563 1.46726 1.46978 1.48345 1.48810 Beta virt. eigenvalues -- 1.49406 1.49951 1.51398 1.52036 1.52336 Beta virt. eigenvalues -- 1.52655 1.53288 1.53580 1.54553 1.55116 Beta virt. eigenvalues -- 1.56332 1.57143 1.58257 1.58698 1.58859 Beta virt. eigenvalues -- 1.59212 1.59441 1.60378 1.60730 1.61741 Beta virt. eigenvalues -- 1.62088 1.62793 1.63378 1.63966 1.64737 Beta virt. eigenvalues -- 1.65599 1.65800 1.66549 1.67552 1.67754 Beta virt. eigenvalues -- 1.68719 1.68955 1.70073 1.70698 1.71004 Beta virt. eigenvalues -- 1.72359 1.72588 1.73607 1.73989 1.75550 Beta virt. eigenvalues -- 1.76394 1.76825 1.77388 1.77899 1.78352 Beta virt. eigenvalues -- 1.79468 1.80334 1.80943 1.81994 1.82996 Beta virt. eigenvalues -- 1.83488 1.84253 1.85726 1.86043 1.86779 Beta virt. eigenvalues -- 1.87684 1.88318 1.88617 1.90427 1.90825 Beta virt. eigenvalues -- 1.91792 1.93382 1.94053 1.94882 1.95148 Beta virt. eigenvalues -- 1.95705 1.96623 1.98434 1.99130 1.99542 Beta virt. eigenvalues -- 2.00669 2.01353 2.01898 2.03407 2.04416 Beta virt. eigenvalues -- 2.05051 2.06203 2.06313 2.07033 2.08030 Beta virt. eigenvalues -- 2.08871 2.10624 2.11587 2.12338 2.13462 Beta virt. eigenvalues -- 2.14548 2.15154 2.16232 2.16615 2.17259 Beta virt. eigenvalues -- 2.18216 2.19850 2.20637 2.21043 2.22591 Beta virt. eigenvalues -- 2.23422 2.23489 2.24246 2.24540 2.26061 Beta virt. eigenvalues -- 2.27182 2.28662 2.30659 2.31676 2.32418 Beta virt. eigenvalues -- 2.34660 2.35219 2.37106 2.38915 2.39106 Beta virt. eigenvalues -- 2.39561 2.41150 2.42406 2.44528 2.44719 Beta virt. eigenvalues -- 2.45910 2.46676 2.47937 2.49332 2.50510 Beta virt. eigenvalues -- 2.52348 2.53888 2.55518 2.56893 2.58014 Beta virt. eigenvalues -- 2.59849 2.62232 2.64669 2.64882 2.67233 Beta virt. eigenvalues -- 2.68342 2.70133 2.72327 2.74671 2.76198 Beta virt. eigenvalues -- 2.77067 2.79461 2.80960 2.83603 2.85580 Beta virt. eigenvalues -- 2.88472 2.89358 2.91919 2.93071 2.95321 Beta virt. eigenvalues -- 2.96974 2.97347 2.99577 3.00412 3.04697 Beta virt. eigenvalues -- 3.05845 3.08010 3.09269 3.11087 3.16871 Beta virt. eigenvalues -- 3.19038 3.19574 3.24529 3.26561 3.27887 Beta virt. eigenvalues -- 3.29329 3.29877 3.31237 3.32452 3.33181 Beta virt. eigenvalues -- 3.34531 3.35988 3.36898 3.38253 3.40427 Beta virt. eigenvalues -- 3.41358 3.43413 3.43712 3.45590 3.45949 Beta virt. eigenvalues -- 3.46814 3.47958 3.50067 3.51143 3.51814 Beta virt. eigenvalues -- 3.52201 3.53339 3.55367 3.56894 3.57505 Beta virt. eigenvalues -- 3.58120 3.59295 3.60950 3.61731 3.62301 Beta virt. eigenvalues -- 3.63264 3.64069 3.65477 3.66405 3.67649 Beta virt. eigenvalues -- 3.68512 3.69017 3.70686 3.71683 3.72907 Beta virt. eigenvalues -- 3.73733 3.74664 3.75785 3.76049 3.77457 Beta virt. eigenvalues -- 3.78452 3.79733 3.80706 3.80997 3.83586 Beta virt. eigenvalues -- 3.84426 3.85262 3.86221 3.86665 3.88984 Beta virt. eigenvalues -- 3.89761 3.91161 3.92019 3.93024 3.94392 Beta virt. eigenvalues -- 3.95076 3.95833 3.96574 3.98418 3.99793 Beta virt. eigenvalues -- 4.01440 4.02636 4.04181 4.04841 4.05824 Beta virt. eigenvalues -- 4.07004 4.07241 4.08489 4.09528 4.11813 Beta virt. eigenvalues -- 4.12305 4.12819 4.15723 4.15986 4.16307 Beta virt. eigenvalues -- 4.18212 4.18966 4.20833 4.22122 4.24319 Beta virt. eigenvalues -- 4.25337 4.26366 4.28207 4.28682 4.31342 Beta virt. eigenvalues -- 4.33802 4.34439 4.36573 4.37817 4.39100 Beta virt. eigenvalues -- 4.39448 4.40279 4.41232 4.42700 4.43033 Beta virt. eigenvalues -- 4.45957 4.46385 4.49209 4.49347 4.50090 Beta virt. eigenvalues -- 4.51740 4.53279 4.54836 4.55481 4.57006 Beta virt. eigenvalues -- 4.57773 4.60057 4.60904 4.62633 4.62847 Beta virt. eigenvalues -- 4.63983 4.66443 4.66813 4.68520 4.69968 Beta virt. eigenvalues -- 4.71024 4.73288 4.74337 4.75125 4.77116 Beta virt. eigenvalues -- 4.80568 4.81920 4.84539 4.85064 4.86083 Beta virt. eigenvalues -- 4.86417 4.86884 4.87526 4.90495 4.92554 Beta virt. eigenvalues -- 4.93501 4.95120 4.97607 4.99555 5.00147 Beta virt. eigenvalues -- 5.03160 5.04123 5.04788 5.06246 5.07099 Beta virt. eigenvalues -- 5.07777 5.09046 5.10365 5.12555 5.13723 Beta virt. eigenvalues -- 5.14462 5.15706 5.17706 5.18347 5.19047 Beta virt. eigenvalues -- 5.21342 5.22806 5.24241 5.25870 5.26566 Beta virt. eigenvalues -- 5.28932 5.30141 5.31327 5.33066 5.34176 Beta virt. eigenvalues -- 5.36292 5.37228 5.38843 5.40743 5.40867 Beta virt. eigenvalues -- 5.43010 5.44689 5.47566 5.48228 5.51208 Beta virt. eigenvalues -- 5.52924 5.54484 5.56879 5.58392 5.60495 Beta virt. eigenvalues -- 5.62465 5.64821 5.65683 5.68149 5.72851 Beta virt. eigenvalues -- 5.75879 5.80223 5.81416 5.86054 5.87796 Beta virt. eigenvalues -- 5.88389 5.88890 5.90456 5.92866 5.94111 Beta virt. eigenvalues -- 5.95335 5.99220 6.00180 6.03117 6.04682 Beta virt. eigenvalues -- 6.07315 6.11728 6.13682 6.19025 6.20945 Beta virt. eigenvalues -- 6.28258 6.30698 6.33896 6.38744 6.45122 Beta virt. eigenvalues -- 6.47982 6.54281 6.55737 6.57804 6.58100 Beta virt. eigenvalues -- 6.59215 6.60003 6.62768 6.64765 6.67597 Beta virt. eigenvalues -- 6.69842 6.71111 6.73341 6.79670 6.82276 Beta virt. eigenvalues -- 6.83651 6.85472 6.88191 6.95058 6.98958 Beta virt. eigenvalues -- 7.03478 7.05018 7.13390 7.13825 7.16644 Beta virt. eigenvalues -- 7.17749 7.22348 7.24827 7.33141 7.36030 Beta virt. eigenvalues -- 7.46766 7.53722 7.65354 7.77001 7.83412 Beta virt. eigenvalues -- 7.94194 8.24113 8.28117 13.21555 14.51418 Beta virt. eigenvalues -- 16.53446 17.12969 17.46886 17.57057 17.92213 Beta virt. eigenvalues -- 18.26621 19.18497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.362711 0.457320 0.020636 0.000036 -0.040659 -0.029669 2 C 0.457320 6.893685 0.447397 0.423421 -0.258652 -0.048059 3 H 0.020636 0.447397 0.354525 -0.004291 -0.022884 -0.024668 4 H 0.000036 0.423421 -0.004291 0.389585 0.002019 0.000078 5 C -0.040659 -0.258652 -0.022884 0.002019 5.855089 -0.128134 6 C -0.029669 -0.048059 -0.024668 0.000078 -0.128134 6.247740 7 H -0.009400 -0.033399 -0.022953 -0.001205 -0.071952 0.240845 8 H -0.028643 -0.109547 -0.002731 -0.005526 -0.180452 0.355186 9 C 0.003004 -0.010165 0.003780 -0.001200 0.089046 0.023625 10 H 0.000778 0.005896 0.000755 -0.000070 0.027116 -0.027763 11 H 0.000439 0.003568 0.001880 -0.000141 0.008309 -0.047787 12 C 0.002575 -0.002434 -0.000053 -0.000385 -0.087796 0.005220 13 H -0.000163 0.000562 0.000382 -0.000054 0.001587 -0.020039 14 H -0.000101 0.001015 -0.000036 0.000049 -0.010563 0.011984 15 C -0.001928 -0.150464 -0.011259 -0.040183 -0.663108 -0.058228 16 H -0.003477 -0.038913 -0.001913 -0.000786 -0.072867 -0.002592 17 H 0.001357 0.017612 0.001649 -0.004320 -0.051673 -0.052816 18 H -0.001307 -0.040341 -0.005229 -0.007832 -0.099559 0.023119 19 O 0.001368 0.002412 -0.005596 -0.015381 -0.575137 0.126599 20 H 0.004694 0.005019 -0.002722 0.008545 0.035028 0.004582 21 O 0.000623 -0.003172 -0.000133 -0.000106 0.010015 0.056978 22 O -0.001054 -0.000465 -0.000044 0.000243 -0.011997 0.073195 7 8 9 10 11 12 1 H -0.009400 -0.028643 0.003004 0.000778 0.000439 0.002575 2 C -0.033399 -0.109547 -0.010165 0.005896 0.003568 -0.002434 3 H -0.022953 -0.002731 0.003780 0.000755 0.001880 -0.000053 4 H -0.001205 -0.005526 -0.001200 -0.000070 -0.000141 -0.000385 5 C -0.071952 -0.180452 0.089046 0.027116 0.008309 -0.087796 6 C 0.240845 0.355186 0.023625 -0.027763 -0.047787 0.005220 7 H 0.704307 0.045094 -0.082728 0.001089 -0.032833 -0.029100 8 H 0.045094 0.575460 -0.090508 -0.018647 -0.001339 0.019735 9 C -0.082728 -0.090508 5.876782 0.396389 0.450582 -0.148537 10 H 0.001089 -0.018647 0.396389 0.444709 -0.008422 -0.050259 11 H -0.032833 -0.001339 0.450582 -0.008422 0.462436 -0.032432 12 C -0.029100 0.019735 -0.148537 -0.050259 -0.032432 6.008675 13 H -0.004300 0.005998 0.008657 0.020153 0.000019 0.346556 14 H 0.004467 0.008128 -0.069207 -0.038030 -0.025250 0.382384 15 C 0.007630 0.055311 -0.043789 -0.017617 -0.020633 -0.006293 16 H -0.003990 0.007631 -0.000370 -0.001421 0.000296 0.000250 17 H 0.000348 0.000338 0.006566 -0.001037 -0.002584 -0.005921 18 H 0.004608 0.003695 -0.001947 -0.000944 -0.000511 -0.000107 19 O 0.010062 0.033317 0.009862 -0.011685 0.013135 0.004684 20 H -0.001396 0.000577 0.003520 -0.001046 -0.000405 0.004443 21 O -0.007177 -0.048227 0.039539 -0.006870 0.011742 -0.079643 22 O -0.014881 -0.048637 -0.028471 0.000856 -0.006397 -0.017530 13 14 15 16 17 18 1 H -0.000163 -0.000101 -0.001928 -0.003477 0.001357 -0.001307 2 C 0.000562 0.001015 -0.150464 -0.038913 0.017612 -0.040341 3 H 0.000382 -0.000036 -0.011259 -0.001913 0.001649 -0.005229 4 H -0.000054 0.000049 -0.040183 -0.000786 -0.004320 -0.007832 5 C 0.001587 -0.010563 -0.663108 -0.072867 -0.051673 -0.099559 6 C -0.020039 0.011984 -0.058228 -0.002592 -0.052816 0.023119 7 H -0.004300 0.004467 0.007630 -0.003990 0.000348 0.004608 8 H 0.005998 0.008128 0.055311 0.007631 0.000338 0.003695 9 C 0.008657 -0.069207 -0.043789 -0.000370 0.006566 -0.001947 10 H 0.020153 -0.038030 -0.017617 -0.001421 -0.001037 -0.000944 11 H 0.000019 -0.025250 -0.020633 0.000296 -0.002584 -0.000511 12 C 0.346556 0.382384 -0.006293 0.000250 -0.005921 -0.000107 13 H 0.441155 -0.080348 0.000437 0.000348 0.000335 -0.000253 14 H -0.080348 0.513758 0.001234 -0.000197 0.000052 -0.000017 15 C 0.000437 0.001234 6.932273 0.441058 0.412281 0.505576 16 H 0.000348 -0.000197 0.441058 0.369052 -0.010847 0.014108 17 H 0.000335 0.000052 0.412281 -0.010847 0.395814 -0.010154 18 H -0.000253 -0.000017 0.505576 0.014108 -0.010154 0.386793 19 O 0.000455 -0.000135 0.043499 0.001748 0.037129 0.000344 20 H 0.000169 0.000322 -0.023466 0.000786 -0.006901 0.000667 21 O -0.075688 0.068265 -0.001211 0.000205 -0.000654 -0.000032 22 O 0.000719 0.001424 -0.001069 0.000060 0.000179 -0.000181 19 20 21 22 1 H 0.001368 0.004694 0.000623 -0.001054 2 C 0.002412 0.005019 -0.003172 -0.000465 3 H -0.005596 -0.002722 -0.000133 -0.000044 4 H -0.015381 0.008545 -0.000106 0.000243 5 C -0.575137 0.035028 0.010015 -0.011997 6 C 0.126599 0.004582 0.056978 0.073195 7 H 0.010062 -0.001396 -0.007177 -0.014881 8 H 0.033317 0.000577 -0.048227 -0.048637 9 C 0.009862 0.003520 0.039539 -0.028471 10 H -0.011685 -0.001046 -0.006870 0.000856 11 H 0.013135 -0.000405 0.011742 -0.006397 12 C 0.004684 0.004443 -0.079643 -0.017530 13 H 0.000455 0.000169 -0.075688 0.000719 14 H -0.000135 0.000322 0.068265 0.001424 15 C 0.043499 -0.023466 -0.001211 -0.001069 16 H 0.001748 0.000786 0.000205 0.000060 17 H 0.037129 -0.006901 -0.000654 0.000179 18 H 0.000344 0.000667 -0.000032 -0.000181 19 O 9.071221 0.127012 -0.000632 0.000430 20 H 0.127012 0.703885 -0.001018 0.000031 21 O -0.000632 -0.001018 8.482209 -0.240547 22 O 0.000430 0.000031 -0.240547 8.613273 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000048 0.000002 -0.000201 -0.000086 0.000248 -0.001260 2 C 0.000002 0.000998 0.000667 -0.000412 -0.000751 0.002119 3 H -0.000201 0.000667 0.000075 -0.000332 0.000733 -0.000127 4 H -0.000086 -0.000412 -0.000332 0.000042 0.000215 -0.000385 5 C 0.000248 -0.000751 0.000733 0.000215 0.025190 -0.008110 6 C -0.001260 0.002119 -0.000127 -0.000385 -0.008110 -0.006625 7 H 0.001215 0.000846 0.000615 -0.000118 -0.002806 0.005891 8 H 0.000490 -0.002052 -0.000024 0.000210 0.003549 0.003935 9 C 0.000640 0.000374 0.000416 -0.000114 0.009124 -0.000670 10 H 0.000255 -0.000038 -0.000001 -0.000072 0.002900 -0.005714 11 H 0.000075 -0.000639 0.000025 -0.000080 0.004932 -0.008888 12 C 0.000202 -0.000168 0.000139 -0.000056 0.001852 -0.007092 13 H 0.000037 0.000189 -0.000015 0.000011 -0.000479 0.002478 14 H 0.000024 0.000114 -0.000015 0.000014 -0.001903 0.004534 15 C -0.000895 -0.002098 -0.001441 0.000846 -0.021445 0.012456 16 H -0.000098 -0.000191 -0.000309 0.000057 -0.000055 -0.000383 17 H -0.000029 -0.000096 -0.000007 0.000103 -0.004394 0.004116 18 H -0.000037 -0.000038 -0.000211 -0.000038 -0.001289 -0.000013 19 O -0.000210 0.000568 -0.000083 0.000161 -0.003651 0.001410 20 H 0.000201 -0.000472 0.000020 0.000104 0.000816 0.000933 21 O 0.000115 -0.000583 0.000034 -0.000064 0.002890 -0.009745 22 O -0.000697 0.001341 -0.000004 0.000094 -0.003319 0.010356 7 8 9 10 11 12 1 H 0.001215 0.000490 0.000640 0.000255 0.000075 0.000202 2 C 0.000846 -0.002052 0.000374 -0.000038 -0.000639 -0.000168 3 H 0.000615 -0.000024 0.000416 -0.000001 0.000025 0.000139 4 H -0.000118 0.000210 -0.000114 -0.000072 -0.000080 -0.000056 5 C -0.002806 0.003549 0.009124 0.002900 0.004932 0.001852 6 C 0.005891 0.003935 -0.000670 -0.005714 -0.008888 -0.007092 7 H 0.007384 -0.006112 -0.007039 0.003865 0.001054 0.003847 8 H -0.006112 0.005334 -0.009687 0.004323 0.002706 0.005078 9 C -0.007039 -0.009687 0.049915 -0.017664 -0.010386 0.001445 10 H 0.003865 0.004323 -0.017664 0.009569 0.013392 0.002811 11 H 0.001054 0.002706 -0.010386 0.013392 0.019192 -0.000975 12 C 0.003847 0.005078 0.001445 0.002811 -0.000975 0.001590 13 H -0.001742 -0.002743 0.005176 -0.003140 0.000963 0.003342 14 H -0.001498 -0.003644 0.004440 -0.007406 -0.010114 -0.015377 15 C -0.005633 -0.000170 -0.005785 -0.003579 -0.005392 -0.002620 16 H 0.000191 0.000365 -0.000219 -0.000307 0.000083 -0.000005 17 H -0.001085 -0.000362 0.000026 -0.001641 -0.002636 -0.000633 18 H 0.000150 0.000003 -0.000545 -0.000107 -0.000247 0.000024 19 O 0.000364 -0.000106 -0.000999 -0.001385 -0.000991 -0.000254 20 H -0.000514 -0.000294 -0.000275 0.000046 0.000078 0.000000 21 O 0.002549 0.012452 -0.013425 0.011575 0.003713 -0.024136 22 O -0.000430 -0.013517 0.008209 -0.005220 -0.001787 0.012789 13 14 15 16 17 18 1 H 0.000037 0.000024 -0.000895 -0.000098 -0.000029 -0.000037 2 C 0.000189 0.000114 -0.002098 -0.000191 -0.000096 -0.000038 3 H -0.000015 -0.000015 -0.001441 -0.000309 -0.000007 -0.000211 4 H 0.000011 0.000014 0.000846 0.000057 0.000103 -0.000038 5 C -0.000479 -0.001903 -0.021445 -0.000055 -0.004394 -0.001289 6 C 0.002478 0.004534 0.012456 -0.000383 0.004116 -0.000013 7 H -0.001742 -0.001498 -0.005633 0.000191 -0.001085 0.000150 8 H -0.002743 -0.003644 -0.000170 0.000365 -0.000362 0.000003 9 C 0.005176 0.004440 -0.005785 -0.000219 0.000026 -0.000545 10 H -0.003140 -0.007406 -0.003579 -0.000307 -0.001641 -0.000107 11 H 0.000963 -0.010114 -0.005392 0.000083 -0.002636 -0.000247 12 C 0.003342 -0.015377 -0.002620 -0.000005 -0.000633 0.000024 13 H -0.004124 0.002915 0.000544 -0.000009 0.000112 0.000011 14 H 0.002915 0.027108 0.000606 0.000053 0.000433 -0.000020 15 C 0.000544 0.000606 0.025415 0.001035 0.003111 0.002260 16 H -0.000009 0.000053 0.001035 -0.000487 0.000615 -0.000564 17 H 0.000112 0.000433 0.003111 0.000615 0.000123 0.001012 18 H 0.000011 -0.000020 0.002260 -0.000564 0.001012 -0.000445 19 O 0.000142 0.000292 0.002626 -0.000032 0.000701 0.000069 20 H -0.000034 -0.000084 -0.000207 0.000048 -0.000121 0.000052 21 O -0.002190 0.004748 -0.001182 -0.000023 -0.000351 0.000017 22 O -0.004808 -0.001315 0.001409 0.000042 0.000258 -0.000005 19 20 21 22 1 H -0.000210 0.000201 0.000115 -0.000697 2 C 0.000568 -0.000472 -0.000583 0.001341 3 H -0.000083 0.000020 0.000034 -0.000004 4 H 0.000161 0.000104 -0.000064 0.000094 5 C -0.003651 0.000816 0.002890 -0.003319 6 C 0.001410 0.000933 -0.009745 0.010356 7 H 0.000364 -0.000514 0.002549 -0.000430 8 H -0.000106 -0.000294 0.012452 -0.013517 9 C -0.000999 -0.000275 -0.013425 0.008209 10 H -0.001385 0.000046 0.011575 -0.005220 11 H -0.000991 0.000078 0.003713 -0.001787 12 C -0.000254 0.000000 -0.024136 0.012789 13 H 0.000142 -0.000034 -0.002190 -0.004808 14 H 0.000292 -0.000084 0.004748 -0.001315 15 C 0.002626 -0.000207 -0.001182 0.001409 16 H -0.000032 0.000048 -0.000023 0.000042 17 H 0.000701 -0.000121 -0.000351 0.000258 18 H 0.000069 0.000052 0.000017 -0.000005 19 O 0.001619 -0.000533 -0.001105 0.000629 20 H -0.000533 0.000011 0.000396 0.000073 21 O -0.001105 0.000396 0.459692 -0.151701 22 O 0.000629 0.000073 -0.151701 0.849687 Mulliken charges and spin densities: 1 2 1 H 0.260862 0.000038 2 C -1.562295 -0.000319 3 H 0.273508 -0.000048 4 H 0.257501 0.000097 5 C 2.247226 0.004247 6 C -0.729394 -0.000783 7 H 0.296864 0.000994 8 H 0.423786 -0.000266 9 C -0.434430 0.012957 10 H 0.286073 0.002461 11 H 0.226327 0.004076 12 C -0.314033 -0.018196 13 H 0.353313 -0.003363 14 H 0.230801 0.003907 15 C -1.360052 -0.000141 16 H 0.301830 -0.000195 17 H 0.273248 -0.000745 18 H 0.229504 0.000040 19 O -0.874711 -0.000767 20 H 0.137675 0.000244 21 O -0.204465 0.293676 22 O -0.319136 0.702085 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.770424 -0.000232 5 C 2.247226 0.004247 6 C -0.008744 -0.000054 9 C 0.077970 0.019494 12 C 0.270080 -0.017652 15 C -0.555470 -0.001041 19 O -0.737036 -0.000523 21 O -0.204465 0.293676 22 O -0.319136 0.702085 Electronic spatial extent (au): = 1666.2233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9674 Y= -1.4037 Z= -1.5034 Tot= 2.2730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6754 YY= -54.3990 ZZ= -56.9734 XY= 7.9812 XZ= -1.4114 YZ= 2.7180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6595 YY= 3.6169 ZZ= 1.0425 XY= 7.9812 XZ= -1.4114 YZ= 2.7180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5528 YYY= 1.1904 ZZZ= 3.4514 XYY= -2.5348 XXY= -15.7689 XXZ= -8.4832 XZZ= -8.9716 YZZ= 5.3883 YYZ= 6.0257 XYZ= 2.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1544.2661 YYYY= -390.0520 ZZZZ= -209.9643 XXXY= 41.3394 XXXZ= 10.2854 YYYX= 3.6331 YYYZ= 3.9194 ZZZX= -0.6642 ZZZY= 11.5931 XXYY= -323.2319 XXZZ= -301.7466 YYZZ= -98.3181 XXYZ= 2.9924 YYXZ= 5.9562 ZZXY= 3.6953 N-N= 4.858562111008D+02 E-N=-2.051718486835D+03 KE= 4.590214746322D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00950 0.00339 0.00317 2 C(13) -0.00006 -0.06325 -0.02257 -0.02110 3 H(1) 0.00000 0.00939 0.00335 0.00313 4 H(1) 0.00002 0.10568 0.03771 0.03525 5 C(13) 0.00106 1.19324 0.42578 0.39802 6 C(13) 0.00030 0.33776 0.12052 0.11267 7 H(1) -0.00003 -0.12360 -0.04410 -0.04123 8 H(1) 0.00040 1.79145 0.63923 0.59756 9 C(13) 0.01222 13.73327 4.90037 4.58093 10 H(1) -0.00005 -0.20905 -0.07460 -0.06973 11 H(1) 0.00082 3.66030 1.30608 1.22094 12 C(13) -0.01044 -11.73843 -4.18857 -3.91552 13 H(1) 0.00082 3.66588 1.30808 1.22281 14 H(1) 0.00206 9.22904 3.29315 3.07848 15 C(13) -0.00013 -0.14760 -0.05267 -0.04924 16 H(1) 0.00000 -0.00311 -0.00111 -0.00104 17 H(1) 0.00000 -0.00099 -0.00035 -0.00033 18 H(1) -0.00001 -0.04333 -0.01546 -0.01445 19 O(17) 0.00001 -0.00677 -0.00242 -0.00226 20 H(1) 0.00000 0.00813 0.00290 0.00271 21 O(17) 0.04220 -25.58004 -9.12759 -8.53258 22 O(17) 0.03859 -23.39575 -8.34819 -7.80398 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002245 -0.000938 -0.001307 2 Atom 0.001977 -0.000932 -0.001045 3 Atom 0.001492 -0.000845 -0.000647 4 Atom 0.001209 -0.000578 -0.000631 5 Atom 0.004885 -0.002493 -0.002392 6 Atom 0.008291 -0.003722 -0.004569 7 Atom 0.003485 -0.002500 -0.000985 8 Atom 0.015230 -0.006631 -0.008599 9 Atom 0.022424 -0.008105 -0.014319 10 Atom 0.002657 -0.000632 -0.002025 11 Atom 0.000455 0.002341 -0.002796 12 Atom -0.000162 0.008628 -0.008465 13 Atom -0.008398 0.005960 0.002439 14 Atom -0.008041 0.015054 -0.007014 15 Atom 0.001188 -0.000189 -0.000999 16 Atom 0.001013 -0.000439 -0.000575 17 Atom 0.001154 -0.000214 -0.000940 18 Atom 0.000946 -0.000376 -0.000570 19 Atom 0.002219 -0.001089 -0.001130 20 Atom 0.002424 -0.001563 -0.000861 21 Atom 1.226233 -0.640927 -0.585306 22 Atom 2.297735 -1.221378 -1.076356 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000989 -0.000151 -0.000074 2 Atom 0.000295 -0.000321 -0.000054 3 Atom 0.000191 -0.000776 -0.000100 4 Atom 0.000160 -0.000047 -0.000017 5 Atom -0.000618 0.001003 -0.000006 6 Atom -0.004577 -0.003259 0.000823 7 Atom -0.001981 -0.003892 0.000890 8 Atom -0.000644 -0.001494 -0.000668 9 Atom -0.013058 -0.001338 0.000096 10 Atom -0.006092 0.004079 -0.002715 11 Atom -0.003769 -0.000911 0.001635 12 Atom -0.007138 -0.005614 0.006853 13 Atom -0.004892 -0.004898 0.012914 14 Atom -0.001771 0.000278 0.002903 15 Atom -0.000846 -0.000190 0.000015 16 Atom -0.000717 -0.000567 0.000226 17 Atom -0.001117 -0.000011 -0.000021 18 Atom -0.000445 -0.000023 0.000005 19 Atom -0.000495 0.001128 -0.000132 20 Atom 0.000136 0.001749 0.000037 21 Atom 0.573881 0.698612 0.247676 22 Atom 1.077735 1.267138 0.371610 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.706 -0.252 -0.235 -0.0352 0.2743 0.9610 1 H(1) Bbb -0.0012 -0.647 -0.231 -0.216 -0.2755 0.9217 -0.2732 Bcc 0.0025 1.352 0.483 0.451 0.9607 0.2744 -0.0431 Baa -0.0011 -0.145 -0.052 -0.048 0.0850 0.1842 0.9792 2 C(13) Bbb -0.0010 -0.129 -0.046 -0.043 -0.1173 0.9778 -0.1737 Bcc 0.0020 0.274 0.098 0.091 0.9895 0.1001 -0.1047 Baa -0.0009 -0.491 -0.175 -0.164 0.2231 0.5229 0.8227 3 H(1) Bbb -0.0008 -0.448 -0.160 -0.150 -0.2285 0.8485 -0.4773 Bcc 0.0018 0.940 0.335 0.313 0.9476 0.0815 -0.3088 Baa -0.0006 -0.339 -0.121 -0.113 0.0002 0.2778 0.9606 4 H(1) Bbb -0.0006 -0.314 -0.112 -0.105 -0.0922 0.9565 -0.2766 Bcc 0.0012 0.653 0.233 0.218 0.9957 0.0885 -0.0258 Baa -0.0026 -0.350 -0.125 -0.117 0.1489 0.7385 -0.6576 5 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 -0.0449 0.6694 0.7415 Bcc 0.0051 0.680 0.243 0.227 0.9878 -0.0809 0.1328 Baa -0.0055 -0.744 -0.266 -0.248 0.3649 0.5909 0.7195 6 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.0946 0.7453 -0.6600 Bcc 0.0106 1.420 0.507 0.473 0.9262 -0.3089 -0.2161 Baa -0.0034 -1.800 -0.642 -0.601 0.5302 0.5194 0.6701 7 H(1) Bbb -0.0029 -1.545 -0.551 -0.515 -0.0898 0.8203 -0.5648 Bcc 0.0063 3.346 1.194 1.116 0.8431 -0.2393 -0.4816 Baa -0.0089 -4.755 -1.697 -1.586 0.0669 0.2976 0.9523 8 H(1) Bbb -0.0064 -3.429 -1.224 -1.144 0.0078 0.9543 -0.2988 Bcc 0.0153 8.185 2.920 2.730 0.9977 -0.0274 -0.0615 Baa -0.0145 -1.939 -0.692 -0.647 0.1107 0.2130 0.9708 9 C(13) Bbb -0.0128 -1.723 -0.615 -0.575 0.3293 0.9137 -0.2380 Bcc 0.0273 3.662 1.307 1.221 0.9377 -0.3461 -0.0310 Baa -0.0054 -2.865 -1.022 -0.956 0.6575 0.7219 -0.2158 10 H(1) Bbb -0.0040 -2.158 -0.770 -0.720 -0.1647 0.4172 0.8938 Bcc 0.0094 5.023 1.792 1.675 0.7352 -0.5521 0.3932 Baa -0.0033 -1.759 -0.628 -0.587 -0.1368 -0.3592 0.9232 11 H(1) Bbb -0.0024 -1.275 -0.455 -0.425 0.7918 0.5203 0.3198 Bcc 0.0057 3.034 1.083 1.012 -0.5952 0.7747 0.2132 Baa -0.0119 -1.595 -0.569 -0.532 0.3236 -0.1966 0.9255 12 C(13) Bbb -0.0039 -0.521 -0.186 -0.174 0.8144 0.5558 -0.1667 Bcc 0.0158 2.116 0.755 0.706 -0.4817 0.8077 0.3400 Baa -0.0103 -5.488 -1.958 -1.831 0.9249 -0.0233 0.3796 13 H(1) Bbb -0.0087 -4.636 -1.654 -1.547 0.2911 0.6855 -0.6673 Bcc 0.0190 10.124 3.613 3.377 -0.2447 0.7277 0.6408 Baa -0.0084 -4.488 -1.602 -1.497 0.8956 0.1206 -0.4283 14 H(1) Bbb -0.0071 -3.811 -1.360 -1.271 0.4389 -0.0820 0.8948 Bcc 0.0156 8.300 2.961 2.768 -0.0728 0.9893 0.1263 Baa -0.0010 -0.137 -0.049 -0.046 0.1275 0.1122 0.9855 15 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 0.4126 0.8975 -0.1556 Bcc 0.0016 0.215 0.077 0.072 0.9019 -0.4265 -0.0681 Baa -0.0008 -0.404 -0.144 -0.135 0.3490 0.1270 0.9285 16 H(1) Bbb -0.0007 -0.390 -0.139 -0.130 0.3014 0.9229 -0.2395 Bcc 0.0015 0.794 0.283 0.265 0.8874 -0.3634 -0.2838 Baa -0.0009 -0.504 -0.180 -0.168 0.1092 0.1955 0.9746 17 H(1) Bbb -0.0008 -0.445 -0.159 -0.149 0.4763 0.8503 -0.2239 Bcc 0.0018 0.950 0.339 0.317 0.8725 -0.4887 0.0003 Baa -0.0006 -0.304 -0.109 -0.102 0.0247 0.0324 0.9992 18 H(1) Bbb -0.0005 -0.273 -0.097 -0.091 0.2913 0.9559 -0.0382 Bcc 0.0011 0.577 0.206 0.193 0.9563 -0.2920 -0.0142 Baa -0.0015 0.107 0.038 0.036 -0.2986 -0.0573 0.9527 19 O(17) Bbb -0.0012 0.084 0.030 0.028 0.1133 0.9890 0.0950 Bcc 0.0026 -0.191 -0.068 -0.064 0.9476 -0.1363 0.2888 Baa -0.0016 -0.867 -0.309 -0.289 -0.3833 0.3329 0.8615 20 H(1) Bbb -0.0016 -0.832 -0.297 -0.278 0.1069 0.9425 -0.3166 Bcc 0.0032 1.699 0.606 0.567 0.9174 0.0293 0.3968 Baa -0.8654 62.621 22.345 20.888 -0.0802 -0.6390 0.7650 21 O(17) Bbb -0.7696 55.687 19.871 18.575 -0.4041 0.7224 0.5611 Bcc 1.6350 -118.309 -42.215 -39.463 0.9112 0.2642 0.3162 Baa -1.5311 110.786 39.531 36.954 -0.1294 0.9134 -0.3860 22 O(17) Bbb -1.4955 108.211 38.612 36.095 -0.3799 0.3139 0.8701 Bcc 3.0265 -218.997 -78.144 -73.050 0.9160 0.2592 0.3064 --------------------------------------------------------------------------------- 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 0.001008982 0.002983137 0.000595964 2 6 -0.000895175 0.001236020 -0.000306765 3 1 -0.000417001 0.000588898 -0.003132120 4 1 -0.002994894 0.000552735 0.000843795 5 6 -0.000517985 0.000080641 -0.004831742 6 6 0.000598137 0.000826715 -0.000230737 7 1 0.000245516 0.000297272 -0.003159531 8 1 0.001401660 0.002505219 0.000422056 9 6 -0.000080835 -0.000439553 0.000805892 10 1 -0.000388835 -0.000634912 0.003085058 11 1 -0.000669568 -0.003071848 -0.001128882 12 6 -0.000715318 -0.005531595 -0.003401559 13 1 0.001032676 0.000579268 -0.002679467 14 1 0.002065876 -0.002513065 0.001113177 15 6 -0.001037515 -0.001580265 -0.000114154 16 1 -0.000371800 -0.000774563 -0.003003135 17 1 0.000684453 -0.002573119 0.001060051 18 1 -0.002992309 -0.000244829 0.000847078 19 8 -0.003285534 -0.006823520 0.005610479 20 1 0.003065060 0.007232344 0.003837964 21 8 0.002317475 -0.011023859 0.013656701 22 8 0.001946933 0.018328878 -0.009890124 ------------------------------------------------------------------- Cartesian Forces: Max 0.018328878 RMS 0.004099058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020870163 RMS 0.003125900 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00290 0.00322 0.00352 0.00431 Eigenvalues --- 0.00840 0.01114 0.03239 0.03418 0.04275 Eigenvalues --- 0.04711 0.04800 0.04929 0.05416 0.05476 Eigenvalues --- 0.05518 0.05552 0.05660 0.05929 0.06506 Eigenvalues --- 0.08571 0.08682 0.11692 0.12364 0.12464 Eigenvalues --- 0.13784 0.15917 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16669 Eigenvalues --- 0.21931 0.21935 0.22072 0.25000 0.27829 Eigenvalues --- 0.28880 0.29096 0.29305 0.29860 0.33867 Eigenvalues --- 0.33933 0.33942 0.34007 0.34169 0.34186 Eigenvalues --- 0.34232 0.34324 0.34337 0.34358 0.34444 Eigenvalues --- 0.34468 0.36421 0.39089 0.53912 0.60762 RFO step: Lambda=-2.69795446D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02919449 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00015227 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07318 -0.00314 0.00000 -0.00915 -0.00915 2.06403 R2 2.07017 -0.00314 0.00000 -0.00912 -0.00912 2.06105 R3 2.06787 -0.00312 0.00000 -0.00901 -0.00901 2.05885 R4 2.90253 -0.00659 0.00000 -0.02262 -0.02262 2.87992 R5 2.92513 -0.00781 0.00000 -0.02778 -0.02778 2.89735 R6 2.89371 -0.00644 0.00000 -0.02177 -0.02177 2.87194 R7 2.72810 -0.00945 0.00000 -0.02402 -0.02402 2.70408 R8 2.07555 -0.00317 0.00000 -0.00928 -0.00928 2.06627 R9 2.07443 -0.00286 0.00000 -0.00838 -0.00838 2.06605 R10 2.89804 -0.00685 0.00000 -0.02334 -0.02334 2.87470 R11 2.07045 -0.00316 0.00000 -0.00917 -0.00917 2.06129 R12 2.07428 -0.00331 0.00000 -0.00966 -0.00966 2.06462 R13 2.88244 -0.00672 0.00000 -0.02229 -0.02229 2.86015 R14 2.06548 -0.00288 0.00000 -0.00830 -0.00830 2.05718 R15 2.06766 -0.00341 0.00000 -0.00985 -0.00985 2.05781 R16 2.76729 -0.00918 0.00000 -0.02502 -0.02502 2.74227 R17 2.06940 -0.00307 0.00000 -0.00889 -0.00889 2.06050 R18 2.06587 -0.00281 0.00000 -0.00810 -0.00810 2.05778 R19 2.06730 -0.00309 0.00000 -0.00892 -0.00892 2.05838 R20 1.82812 -0.00868 0.00000 -0.01601 -0.01601 1.81210 R21 2.50342 -0.02087 0.00000 -0.03420 -0.03420 2.46923 A1 1.87794 0.00070 0.00000 0.00393 0.00392 1.88186 A2 1.89083 0.00061 0.00000 0.00414 0.00414 1.89496 A3 1.93593 -0.00068 0.00000 -0.00418 -0.00418 1.93175 A4 1.89340 0.00060 0.00000 0.00371 0.00370 1.89710 A5 1.94161 -0.00073 0.00000 -0.00468 -0.00469 1.93692 A6 1.92252 -0.00042 0.00000 -0.00240 -0.00240 1.92012 A7 1.91371 -0.00007 0.00000 -0.00299 -0.00300 1.91072 A8 1.92773 0.00031 0.00000 0.00116 0.00113 1.92887 A9 1.91112 -0.00005 0.00000 0.00253 0.00252 1.91364 A10 1.96386 -0.00061 0.00000 -0.00619 -0.00620 1.95766 A11 1.91537 0.00013 0.00000 0.00110 0.00111 1.91649 A12 1.83014 0.00032 0.00000 0.00495 0.00494 1.83508 A13 1.90011 0.00063 0.00000 0.00109 0.00108 1.90118 A14 1.88212 0.00046 0.00000 0.00085 0.00085 1.88297 A15 2.00498 -0.00214 0.00000 -0.01142 -0.01143 1.99355 A16 1.84790 -0.00012 0.00000 0.00561 0.00559 1.85350 A17 1.91495 0.00055 0.00000 0.00120 0.00118 1.91613 A18 1.90708 0.00077 0.00000 0.00402 0.00401 1.91109 A19 1.91862 0.00050 0.00000 0.00026 0.00024 1.91887 A20 1.92853 0.00023 0.00000 -0.00026 -0.00025 1.92828 A21 1.98978 -0.00197 0.00000 -0.01019 -0.01019 1.97959 A22 1.86011 -0.00015 0.00000 0.00416 0.00414 1.86425 A23 1.90479 0.00058 0.00000 0.00150 0.00147 1.90626 A24 1.85674 0.00091 0.00000 0.00561 0.00560 1.86235 A25 1.97592 -0.00039 0.00000 -0.00506 -0.00506 1.97086 A26 1.94209 0.00002 0.00000 0.00035 0.00035 1.94244 A27 1.93723 -0.00092 0.00000 -0.00418 -0.00418 1.93304 A28 1.92415 0.00016 0.00000 0.00190 0.00189 1.92604 A29 1.86373 0.00057 0.00000 0.00182 0.00180 1.86553 A30 1.81226 0.00066 0.00000 0.00614 0.00614 1.81840 A31 1.93352 -0.00064 0.00000 -0.00437 -0.00437 1.92915 A32 1.93806 -0.00057 0.00000 -0.00365 -0.00366 1.93440 A33 1.91870 -0.00031 0.00000 -0.00135 -0.00135 1.91735 A34 1.89788 0.00052 0.00000 0.00209 0.00208 1.89996 A35 1.89408 0.00051 0.00000 0.00340 0.00340 1.89748 A36 1.88024 0.00055 0.00000 0.00430 0.00430 1.88454 A37 1.89843 -0.00195 0.00000 -0.01196 -0.01196 1.88647 A38 1.96259 -0.00350 0.00000 -0.01385 -0.01385 1.94874 D1 0.99748 0.00019 0.00000 0.00188 0.00189 0.99937 D2 -3.11182 -0.00042 0.00000 -0.00727 -0.00728 -3.11909 D3 -1.10493 0.00011 0.00000 0.00081 0.00081 -1.10412 D4 -1.09219 0.00024 0.00000 0.00281 0.00281 -1.08939 D5 1.08170 -0.00037 0.00000 -0.00635 -0.00636 1.07534 D6 3.08858 0.00016 0.00000 0.00173 0.00173 3.09031 D7 3.09078 0.00024 0.00000 0.00280 0.00280 3.09358 D8 -1.01851 -0.00037 0.00000 -0.00636 -0.00636 -1.02487 D9 0.98837 0.00016 0.00000 0.00173 0.00173 0.99010 D10 1.01946 0.00014 0.00000 -0.01592 -0.01591 1.00355 D11 -0.97783 -0.00028 0.00000 -0.02349 -0.02348 -1.00131 D12 -3.10877 -0.00018 0.00000 -0.02166 -0.02166 -3.13043 D13 -1.13331 0.00022 0.00000 -0.01090 -0.01090 -1.14421 D14 -3.13060 -0.00020 0.00000 -0.01847 -0.01847 3.13411 D15 1.02165 -0.00009 0.00000 -0.01664 -0.01665 1.00500 D16 3.11929 0.00011 0.00000 -0.01398 -0.01399 3.10530 D17 1.12199 -0.00031 0.00000 -0.02156 -0.02156 1.10044 D18 -1.00894 -0.00021 0.00000 -0.01973 -0.01973 -1.02868 D19 -1.13750 0.00010 0.00000 -0.00049 -0.00048 -1.13798 D20 3.03481 0.00026 0.00000 0.00228 0.00228 3.03709 D21 0.95583 0.00014 0.00000 0.00010 0.00010 0.95593 D22 1.00742 -0.00020 0.00000 -0.00792 -0.00791 0.99951 D23 -1.10345 -0.00004 0.00000 -0.00516 -0.00516 -1.10860 D24 3.10075 -0.00017 0.00000 -0.00733 -0.00733 3.09342 D25 3.08842 -0.00017 0.00000 -0.00682 -0.00683 3.08159 D26 0.97755 -0.00001 0.00000 -0.00406 -0.00407 0.97348 D27 -1.10144 -0.00014 0.00000 -0.00624 -0.00624 -1.10768 D28 0.96613 -0.00009 0.00000 0.00442 0.00442 0.97054 D29 -1.13527 -0.00005 0.00000 0.00584 0.00584 -1.12943 D30 3.03466 0.00042 0.00000 0.00974 0.00974 3.04439 D31 0.85221 0.00017 0.00000 0.00294 0.00293 0.85514 D32 -1.19603 -0.00010 0.00000 -0.00215 -0.00215 -1.19818 D33 2.99723 -0.00010 0.00000 -0.00223 -0.00224 2.99499 D34 2.99923 -0.00013 0.00000 -0.00299 -0.00300 2.99624 D35 0.95100 -0.00039 0.00000 -0.00808 -0.00808 0.94292 D36 -1.13893 -0.00040 0.00000 -0.00817 -0.00817 -1.14710 D37 -1.26517 0.00047 0.00000 0.00669 0.00669 -1.25848 D38 2.96978 0.00021 0.00000 0.00160 0.00161 2.97139 D39 0.87986 0.00020 0.00000 0.00151 0.00152 0.88138 D40 0.89499 -0.00002 0.00000 0.00199 0.00199 0.89699 D41 3.07354 -0.00009 0.00000 0.00090 0.00089 3.07444 D42 -1.20069 0.00017 0.00000 0.00614 0.00612 -1.19456 D43 3.04754 -0.00032 0.00000 -0.00375 -0.00374 3.04380 D44 -1.05709 -0.00039 0.00000 -0.00484 -0.00484 -1.06194 D45 0.95186 -0.00013 0.00000 0.00040 0.00039 0.95225 D46 -1.23495 0.00026 0.00000 0.00471 0.00473 -1.23022 D47 0.94360 0.00019 0.00000 0.00362 0.00363 0.94722 D48 2.95255 0.00046 0.00000 0.00885 0.00886 2.96141 D49 1.68193 -0.00035 0.00000 -0.01606 -0.01606 1.66588 D50 -0.47926 0.00032 0.00000 -0.00842 -0.00841 -0.48767 D51 -2.51292 -0.00040 0.00000 -0.01417 -0.01418 -2.52710 Item Value Threshold Converged? Maximum Force 0.020870 0.000450 NO RMS Force 0.003126 0.000300 NO Maximum Displacement 0.133586 0.001800 NO RMS Displacement 0.029138 0.001200 NO Predicted change in Energy=-1.365079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.811348 -2.260576 0.223690 2 6 0 2.324408 -1.346073 0.529361 3 1 0 2.354721 -1.328747 1.619464 4 1 0 3.345970 -1.378611 0.152055 5 6 0 1.605795 -0.117796 -0.016042 6 6 0 0.150543 -0.120617 0.466634 7 1 0 0.139429 -0.145084 1.559728 8 1 0 -0.311103 -1.054884 0.135956 9 6 0 -0.674177 1.057017 -0.030498 10 1 0 -0.546051 1.172681 -1.107540 11 1 0 -0.330411 1.986110 0.430237 12 6 0 -2.149273 0.934529 0.285491 13 1 0 -2.341573 0.719086 1.335101 14 1 0 -2.695358 1.824088 -0.024795 15 6 0 2.340388 1.150828 0.384779 16 1 0 2.312279 1.283408 1.466694 17 1 0 1.892853 2.023444 -0.088525 18 1 0 3.380515 1.092259 0.066707 19 8 0 1.642250 -0.134767 -1.446413 20 1 0 1.265466 -0.964837 -1.743992 21 8 0 -2.752308 -0.138927 -0.482535 22 8 0 -2.799643 -1.252304 0.199747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092237 0.000000 3 H 1.764014 1.090662 0.000000 4 H 1.771457 1.089499 1.771539 0.000000 5 C 2.165925 1.523986 2.168449 2.155487 0.000000 6 C 2.719691 2.496270 2.765320 3.448517 1.533213 7 H 3.009255 2.697807 2.512398 3.712821 2.152678 8 H 2.442578 2.680574 3.063073 3.671409 2.139096 9 C 4.153176 3.883272 4.193861 4.703956 2.564892 10 H 4.372272 4.154889 4.701933 4.821152 2.736264 11 H 4.760686 4.261611 4.428597 4.991444 2.893869 12 C 5.089109 5.027369 5.214199 5.963734 3.911374 13 H 5.230714 5.165798 5.131243 6.176413 4.255311 14 H 6.087415 5.962806 6.176346 6.840044 4.719206 15 C 3.455938 2.501134 2.770008 2.731926 1.519767 16 H 3.788907 2.791578 2.616963 3.143746 2.158935 17 H 4.296155 3.452776 3.790479 3.707211 2.161612 18 H 3.705190 2.697196 3.053617 2.472585 2.149584 19 O 2.708672 2.415840 3.366423 2.646680 1.430937 20 H 2.418408 2.536697 3.554116 2.845119 1.954255 21 O 5.082038 5.315466 5.649409 6.255280 4.383050 22 O 4.720002 5.135497 5.346859 6.147096 4.554289 6 7 8 9 10 6 C 0.000000 7 H 1.093424 0.000000 8 H 1.093307 1.748668 0.000000 9 C 1.521225 2.153096 2.149339 0.000000 10 H 2.153111 3.052983 2.561938 1.090786 0.000000 11 H 2.161236 2.457333 3.055261 1.092550 1.752976 12 C 2.536789 2.833267 2.712746 1.513526 2.137188 13 H 2.769472 2.636782 2.950885 2.181574 3.065313 14 H 3.481743 3.797943 3.741522 2.161851 2.493228 15 C 2.533514 2.811425 3.457959 3.044480 3.249466 16 H 2.764871 2.602022 3.757739 3.348396 3.848246 17 H 2.817950 3.239405 3.792613 2.743536 2.776769 18 H 3.473288 3.776872 4.271189 4.056010 4.099176 19 O 2.425931 3.360872 2.676957 2.964962 2.571559 20 H 2.615842 3.585319 2.455174 3.284231 2.873264 21 O 3.054145 3.540201 2.679737 2.439928 2.641688 22 O 3.171047 3.422518 2.497173 3.146996 3.559245 11 12 13 14 15 11 H 0.000000 12 C 2.105952 0.000000 13 H 2.543404 1.088613 0.000000 14 H 2.413769 1.088945 1.787599 0.000000 15 C 2.798738 4.495965 4.796903 5.097036 0.000000 16 H 2.924354 4.628435 4.689788 5.252933 1.090371 17 H 2.283289 4.202905 4.653861 4.592982 1.088928 18 H 3.834331 5.536362 5.872850 6.120472 1.089249 19 O 3.451279 4.303317 4.933227 4.967188 2.343803 20 H 3.997772 4.403048 5.032607 5.140220 3.187971 21 O 3.348809 1.451145 2.051509 2.016481 5.324590 22 O 4.078916 2.283106 2.320611 3.086338 5.677076 16 17 18 19 20 16 H 0.000000 17 H 1.772647 0.000000 18 H 1.771336 1.761914 0.000000 19 O 3.308528 2.562135 2.610879 0.000000 20 H 4.056960 3.473328 3.461749 0.958924 0.000000 21 O 5.610043 5.138931 6.279252 4.499025 4.291376 22 O 5.845232 5.730021 6.611280 4.867150 4.515071 21 22 21 O 0.000000 22 O 1.306660 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 1.812886 2.252796 -0.240336 2 6 0 2.322340 1.333928 -0.538868 3 1 0 2.353336 1.308417 -1.628791 4 1 0 3.343767 1.365000 -0.161074 5 6 0 1.598232 0.112721 0.015077 6 6 0 0.143340 0.118035 -0.468660 7 1 0 0.133086 0.134465 -1.561912 8 1 0 -0.314635 1.056636 -0.145230 9 6 0 -0.686629 -1.052446 0.036565 10 1 0 -0.559733 -1.160676 1.114525 11 1 0 -0.346421 -1.986344 -0.417042 12 6 0 -2.160982 -0.926155 -0.281388 13 1 0 -2.351654 -0.717679 -1.332701 14 1 0 -2.710987 -1.811113 0.035069 15 6 0 2.327806 -1.161880 -0.375825 16 1 0 2.299894 -1.302338 -1.456751 17 1 0 1.876308 -2.029101 0.103591 18 1 0 3.367947 -1.105294 -0.057441 19 8 0 1.633767 0.140115 1.445310 20 1 0 1.260241 0.973925 1.736473 21 8 0 -2.760067 0.155453 0.478246 22 8 0 -2.802285 1.263943 -0.212280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8948955 0.8052064 0.7409411 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 491.0693516971 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 = 491.0546708931 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003763 0.000176 0.001847 Ang= 0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045789045 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069618 -0.000120367 0.000072404 2 6 0.000679905 -0.000311229 0.000316250 3 1 0.000087448 -0.000141096 -0.000073910 4 1 0.000091524 -0.000271220 0.000093066 5 6 0.000460987 0.000329291 -0.002058719 6 6 0.000053438 0.000332634 0.000310152 7 1 -0.000249342 -0.000211656 -0.000062854 8 1 0.000098944 0.000024667 0.000206877 9 6 -0.000451984 0.000500414 0.000571892 10 1 0.000074946 0.000136376 -0.000060599 11 1 0.000031620 -0.000210214 -0.000090366 12 6 -0.001736639 -0.000410422 -0.002734111 13 1 -0.000042376 0.000312428 0.000117027 14 1 0.000017831 0.000495264 0.000369196 15 6 0.000455881 0.000414405 0.000463543 16 1 0.000081593 0.000212178 0.000002841 17 1 0.000380119 0.000013317 0.000053557 18 1 0.000080651 0.000230131 0.000136703 19 8 -0.000302627 -0.001166302 0.001218304 20 1 0.000076260 0.000341134 -0.000754043 21 8 0.000831537 -0.002491910 0.005081297 22 8 -0.000789333 0.001992176 -0.003178507 ------------------------------------------------------------------- Cartesian Forces: Max 0.005081297 RMS 0.001027443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004690246 RMS 0.000737056 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-03 DEPred=-1.37D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2795D-01 Trust test= 9.31D-01 RLast= 1.09D-01 DXMaxT set to 3.28D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00290 0.00322 0.00352 0.00431 Eigenvalues --- 0.00842 0.01114 0.03309 0.03481 0.04320 Eigenvalues --- 0.04752 0.04836 0.04983 0.05418 0.05522 Eigenvalues --- 0.05564 0.05585 0.05682 0.05924 0.06462 Eigenvalues --- 0.08463 0.08563 0.11641 0.12285 0.12374 Eigenvalues --- 0.13765 0.15907 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16216 0.16623 Eigenvalues --- 0.21930 0.22040 0.22223 0.24644 0.28147 Eigenvalues --- 0.28964 0.29211 0.29660 0.32126 0.33884 Eigenvalues --- 0.33937 0.33950 0.34050 0.34175 0.34207 Eigenvalues --- 0.34260 0.34323 0.34348 0.34418 0.34456 Eigenvalues --- 0.35530 0.36767 0.38981 0.53216 0.56517 RFO step: Lambda=-2.10540647D-04 EMin= 2.30982636D-03 Quartic linear search produced a step of -0.06500. Iteration 1 RMS(Cart)= 0.01476439 RMS(Int)= 0.00011710 Iteration 2 RMS(Cart)= 0.00012843 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00005 0.00059 -0.00118 -0.00059 2.06344 R2 2.06105 -0.00007 0.00059 -0.00151 -0.00092 2.06014 R3 2.05885 0.00006 0.00059 -0.00112 -0.00054 2.05832 R4 2.87992 0.00126 0.00147 0.00083 0.00230 2.88221 R5 2.89735 0.00222 0.00181 0.00344 0.00525 2.90260 R6 2.87194 0.00138 0.00142 0.00128 0.00269 2.87464 R7 2.70408 -0.00046 0.00156 -0.00454 -0.00298 2.70110 R8 2.06627 -0.00006 0.00060 -0.00148 -0.00088 2.06539 R9 2.06605 -0.00013 0.00054 -0.00155 -0.00100 2.06505 R10 2.87470 0.00134 0.00152 0.00095 0.00247 2.87717 R11 2.06129 0.00008 0.00060 -0.00109 -0.00049 2.06079 R12 2.06462 -0.00021 0.00063 -0.00196 -0.00133 2.06329 R13 2.86015 0.00161 0.00145 0.00184 0.00329 2.86344 R14 2.05718 0.00006 0.00054 -0.00103 -0.00049 2.05669 R15 2.05781 0.00029 0.00064 -0.00062 0.00002 2.05782 R16 2.74227 -0.00065 0.00163 -0.00526 -0.00364 2.73863 R17 2.06050 0.00003 0.00058 -0.00120 -0.00062 2.05988 R18 2.05778 -0.00017 0.00053 -0.00162 -0.00109 2.05668 R19 2.05838 0.00002 0.00058 -0.00121 -0.00063 2.05775 R20 1.81210 -0.00009 0.00104 -0.00244 -0.00140 1.81070 R21 2.46923 -0.00333 0.00222 -0.00999 -0.00777 2.46146 A1 1.88186 -0.00016 -0.00025 -0.00066 -0.00092 1.88094 A2 1.89496 -0.00023 -0.00027 -0.00072 -0.00099 1.89397 A3 1.93175 0.00010 0.00027 -0.00015 0.00012 1.93187 A4 1.89710 -0.00023 -0.00024 -0.00054 -0.00078 1.89633 A5 1.93692 0.00014 0.00030 0.00011 0.00041 1.93733 A6 1.92012 0.00036 0.00016 0.00189 0.00204 1.92217 A7 1.91072 0.00007 0.00019 -0.00118 -0.00099 1.90973 A8 1.92887 -0.00041 -0.00007 -0.00328 -0.00335 1.92552 A9 1.91364 -0.00005 -0.00016 -0.00104 -0.00120 1.91244 A10 1.95766 0.00026 0.00040 0.00129 0.00169 1.95935 A11 1.91649 -0.00009 -0.00007 0.00104 0.00096 1.91745 A12 1.83508 0.00022 -0.00032 0.00331 0.00298 1.83807 A13 1.90118 -0.00031 -0.00007 0.00072 0.00064 1.90182 A14 1.88297 -0.00057 -0.00006 -0.00265 -0.00271 1.88027 A15 1.99355 0.00157 0.00074 0.00619 0.00693 2.00048 A16 1.85350 0.00011 -0.00036 -0.00283 -0.00320 1.85030 A17 1.91613 -0.00053 -0.00008 -0.00117 -0.00126 1.91487 A18 1.91109 -0.00036 -0.00026 -0.00092 -0.00117 1.90992 A19 1.91887 -0.00036 -0.00002 -0.00034 -0.00036 1.91851 A20 1.92828 -0.00054 0.00002 -0.00337 -0.00335 1.92493 A21 1.97959 0.00148 0.00066 0.00565 0.00631 1.98590 A22 1.86425 0.00018 -0.00027 -0.00134 -0.00161 1.86264 A23 1.90626 -0.00046 -0.00010 -0.00036 -0.00046 1.90580 A24 1.86235 -0.00038 -0.00036 -0.00065 -0.00101 1.86134 A25 1.97086 -0.00024 0.00033 -0.00225 -0.00194 1.96892 A26 1.94244 -0.00043 -0.00002 -0.00303 -0.00307 1.93937 A27 1.93304 0.00119 0.00027 0.00587 0.00614 1.93919 A28 1.92604 -0.00006 -0.00012 -0.00401 -0.00415 1.92189 A29 1.86553 -0.00031 -0.00012 0.00113 0.00102 1.86655 A30 1.81840 -0.00012 -0.00040 0.00295 0.00255 1.82096 A31 1.92915 0.00021 0.00028 0.00073 0.00101 1.93016 A32 1.93440 0.00031 0.00024 0.00130 0.00154 1.93594 A33 1.91735 0.00027 0.00009 0.00116 0.00125 1.91860 A34 1.89996 -0.00023 -0.00014 -0.00064 -0.00078 1.89918 A35 1.89748 -0.00025 -0.00022 -0.00108 -0.00130 1.89618 A36 1.88454 -0.00033 -0.00028 -0.00159 -0.00187 1.88267 A37 1.88647 0.00149 0.00078 0.00693 0.00771 1.89418 A38 1.94874 0.00469 0.00090 0.01552 0.01643 1.96516 D1 0.99937 -0.00009 -0.00012 -0.00456 -0.00468 0.99469 D2 -3.11909 0.00000 0.00047 -0.00597 -0.00550 -3.12459 D3 -1.10412 0.00000 -0.00005 -0.00445 -0.00450 -1.10862 D4 -1.08939 -0.00005 -0.00018 -0.00370 -0.00388 -1.09327 D5 1.07534 0.00004 0.00041 -0.00511 -0.00470 1.07065 D6 3.09031 0.00004 -0.00011 -0.00359 -0.00370 3.08661 D7 3.09358 -0.00009 -0.00018 -0.00433 -0.00452 3.08907 D8 -1.02487 0.00001 0.00041 -0.00575 -0.00533 -1.03021 D9 0.99010 0.00001 -0.00011 -0.00423 -0.00434 0.98576 D10 1.00355 -0.00025 0.00103 -0.01416 -0.01313 0.99042 D11 -1.00131 0.00008 0.00153 -0.00980 -0.00828 -1.00959 D12 -3.13043 -0.00007 0.00141 -0.01078 -0.00937 -3.13980 D13 -1.14421 0.00004 0.00071 -0.01000 -0.00929 -1.15350 D14 3.13411 0.00038 0.00120 -0.00564 -0.00444 3.12968 D15 1.00500 0.00022 0.00108 -0.00662 -0.00553 0.99947 D16 3.10530 -0.00032 0.00091 -0.01554 -0.01463 3.09067 D17 1.10044 0.00001 0.00140 -0.01118 -0.00978 1.09066 D18 -1.02868 -0.00015 0.00128 -0.01216 -0.01087 -1.03955 D19 -1.13798 -0.00007 0.00003 -0.01517 -0.01514 -1.15312 D20 3.03709 -0.00013 -0.00015 -0.01571 -0.01586 3.02123 D21 0.95593 -0.00008 -0.00001 -0.01530 -0.01531 0.94062 D22 0.99951 -0.00010 0.00051 -0.01816 -0.01764 0.98187 D23 -1.10860 -0.00016 0.00034 -0.01870 -0.01837 -1.12697 D24 3.09342 -0.00011 0.00048 -0.01829 -0.01781 3.07561 D25 3.08159 0.00007 0.00044 -0.01416 -0.01371 3.06788 D26 0.97348 0.00001 0.00026 -0.01470 -0.01443 0.95904 D27 -1.10768 0.00005 0.00041 -0.01429 -0.01388 -1.12156 D28 0.97054 0.00018 -0.00029 0.00627 0.00599 0.97653 D29 -1.12943 0.00018 -0.00038 0.00774 0.00736 -1.12208 D30 3.04439 -0.00020 -0.00063 0.00373 0.00309 3.04749 D31 0.85514 -0.00026 -0.00019 -0.00813 -0.00831 0.84683 D32 -1.19818 0.00006 0.00014 -0.00424 -0.00410 -1.20228 D33 2.99499 -0.00008 0.00015 -0.00484 -0.00469 2.99031 D34 2.99624 0.00005 0.00019 -0.00365 -0.00345 2.99278 D35 0.94292 0.00037 0.00053 0.00024 0.00076 0.94368 D36 -1.14710 0.00024 0.00053 -0.00036 0.00017 -1.14692 D37 -1.25848 -0.00033 -0.00043 -0.00826 -0.00870 -1.26717 D38 2.97139 -0.00001 -0.00010 -0.00437 -0.00448 2.96691 D39 0.88138 -0.00015 -0.00010 -0.00497 -0.00507 0.87631 D40 0.89699 0.00018 -0.00013 -0.00238 -0.00251 0.89447 D41 3.07444 -0.00042 -0.00006 -0.01183 -0.01188 3.06256 D42 -1.19456 -0.00010 -0.00040 -0.00644 -0.00684 -1.20140 D43 3.04380 0.00041 0.00024 0.00086 0.00110 3.04490 D44 -1.06194 -0.00019 0.00031 -0.00859 -0.00826 -1.07020 D45 0.95225 0.00013 -0.00003 -0.00320 -0.00322 0.94902 D46 -1.23022 0.00020 -0.00031 -0.00122 -0.00154 -1.23176 D47 0.94722 -0.00040 -0.00024 -0.01067 -0.01090 0.93632 D48 2.96141 -0.00008 -0.00058 -0.00528 -0.00586 2.95555 D49 1.66588 0.00014 0.00104 0.00525 0.00629 1.67216 D50 -0.48767 -0.00009 0.00055 0.00368 0.00422 -0.48345 D51 -2.52710 0.00017 0.00092 0.00635 0.00728 -2.51982 Item Value Threshold Converged? Maximum Force 0.004690 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.066116 0.001800 NO RMS Displacement 0.014761 0.001200 NO Predicted change in Energy=-1.110627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.816755 -2.259616 0.238817 2 6 0 2.331478 -1.343024 0.534152 3 1 0 2.365998 -1.317035 1.623472 4 1 0 3.351527 -1.381318 0.154124 5 6 0 1.610736 -0.118075 -0.019268 6 6 0 0.153364 -0.120544 0.465839 7 1 0 0.142671 -0.151777 1.558297 8 1 0 -0.306599 -1.054263 0.133030 9 6 0 -0.679652 1.056623 -0.022487 10 1 0 -0.550333 1.182606 -1.097964 11 1 0 -0.338208 1.982104 0.445519 12 6 0 -2.156969 0.931350 0.290354 13 1 0 -2.348892 0.706961 1.337886 14 1 0 -2.698163 1.828727 -0.005688 15 6 0 2.347786 1.152351 0.376710 16 1 0 2.307051 1.298553 1.456133 17 1 0 1.913041 2.022229 -0.111977 18 1 0 3.391538 1.085683 0.073612 19 8 0 1.647068 -0.145871 -1.447897 20 1 0 1.267567 -0.973623 -1.746088 21 8 0 -2.767065 -0.128496 -0.487303 22 8 0 -2.834630 -1.253318 0.166028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.091926 0.000000 3 H 1.762780 1.090177 0.000000 4 H 1.770340 1.089214 1.770419 0.000000 5 C 2.166852 1.525202 2.169452 2.157822 0.000000 6 C 2.719198 2.498661 2.769018 3.451806 1.535991 7 H 2.997761 2.694220 2.511028 3.712173 2.155241 8 H 2.443910 2.683976 3.071358 3.672777 2.139115 9 C 4.159059 3.890380 4.197550 4.714356 2.574064 10 H 4.386226 4.165027 4.707378 4.833833 2.743279 11 H 4.762224 4.265156 4.425452 5.001166 2.902613 12 C 5.096606 5.037695 5.223952 5.975827 3.923360 13 H 5.230788 5.172455 5.138902 6.185222 4.266287 14 H 6.095803 5.970655 6.180268 6.850451 4.728302 15 C 3.455796 2.500390 2.766336 2.734322 1.521192 16 H 3.792468 2.797959 2.621599 3.157192 2.160671 17 H 4.297269 3.452173 3.790467 3.704616 2.163536 18 H 3.701115 2.689692 3.037573 2.468638 2.151492 19 O 2.709560 2.414562 3.364787 2.645369 1.429361 20 H 2.428010 2.543198 3.560676 2.849545 1.957455 21 O 5.106890 5.339811 5.675943 6.278388 4.402761 22 O 4.759550 5.179983 5.401364 6.187492 4.591774 6 7 8 9 10 6 C 0.000000 7 H 1.092957 0.000000 8 H 1.092776 1.745770 0.000000 9 C 1.522531 2.152980 2.149232 0.000000 10 H 2.153803 3.052303 2.564827 1.090525 0.000000 11 H 2.159440 2.454173 3.052568 1.091846 1.751153 12 C 2.544584 2.840631 2.718691 1.515265 2.138184 13 H 2.776061 2.644597 2.953735 2.181569 3.065032 14 H 3.486144 3.799840 3.748394 2.161207 2.494737 15 C 2.538443 2.821246 3.460388 3.055144 3.251872 16 H 2.762768 2.607381 3.757327 3.341443 3.834254 17 H 2.832280 3.263484 3.801530 2.768115 2.783047 18 H 3.477729 3.780309 4.273068 4.072428 4.113434 19 O 2.427793 3.361614 2.672325 2.981847 2.591501 20 H 2.619506 3.586054 2.452669 3.299146 2.893812 21 O 3.072042 3.556906 2.701065 2.444965 2.646846 22 O 3.209543 3.466428 2.536070 3.164695 3.570631 11 12 13 14 15 11 H 0.000000 12 C 2.106193 0.000000 13 H 2.542667 1.088352 0.000000 14 H 2.407592 1.088953 1.784809 0.000000 15 C 2.812079 4.510999 4.814666 5.105420 0.000000 16 H 2.913070 4.628320 4.694866 5.241200 1.090040 17 H 2.319598 4.232832 4.690001 4.616486 1.088350 18 H 3.853945 5.554883 5.890191 6.135378 1.088913 19 O 3.471977 4.318867 4.945261 4.985984 2.346396 20 H 4.014720 4.416272 5.041234 5.158408 3.192633 21 O 3.350244 1.449221 2.050408 2.016785 5.343106 22 O 4.096118 2.290732 2.334927 3.089839 5.717434 16 17 18 19 20 16 H 0.000000 17 H 1.771417 0.000000 18 H 1.769969 1.759976 0.000000 19 O 3.309883 2.560485 2.622001 0.000000 20 H 4.061715 3.473051 3.473226 0.958181 0.000000 21 O 5.617834 5.164289 6.302162 4.517478 4.310108 22 O 5.883306 5.774675 6.651663 4.890481 4.534582 21 22 21 O 0.000000 22 O 1.302548 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 1.822106 2.248455 -0.283797 2 6 0 2.333986 1.324074 -0.559117 3 1 0 2.371453 1.275992 -1.647588 4 1 0 3.353111 1.366003 -0.177000 5 6 0 1.606806 0.113382 0.016796 6 6 0 0.150819 0.111812 -0.472459 7 1 0 0.143311 0.121053 -1.565351 8 1 0 -0.306337 1.053857 -0.159860 9 6 0 -0.688260 -1.051979 0.037087 10 1 0 -0.562459 -1.156761 1.115252 11 1 0 -0.349209 -1.988046 -0.411190 12 6 0 -2.164182 -0.927219 -0.282470 13 1 0 -2.352272 -0.723241 -1.334860 14 1 0 -2.709787 -1.816305 0.030034 15 6 0 2.339877 -1.167664 -0.351377 16 1 0 2.301582 -1.335438 -1.427747 17 1 0 1.900291 -2.025793 0.153485 18 1 0 3.383035 -1.099011 -0.046678 19 8 0 1.639247 0.169833 1.444673 20 1 0 1.262224 1.004918 1.725029 21 8 0 -2.772212 0.150487 0.471911 22 8 0 -2.833450 1.262165 -0.204146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8973190 0.7971563 0.7341086 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 490.1481004820 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 = 490.1334356929 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.60D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005409 0.000170 -0.000695 Ang= 0.63 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) = -462.045891682 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000081637 -0.000273694 -0.000042386 2 6 0.000004011 -0.000233428 0.000345411 3 1 0.000081300 -0.000064987 0.000273213 4 1 0.000177263 0.000001071 -0.000109081 5 6 0.000012424 -0.000017913 -0.000978506 6 6 -0.000144862 0.000072715 0.000112477 7 1 -0.000007583 -0.000020432 0.000272826 8 1 -0.000178286 -0.000395751 -0.000092207 9 6 0.000227791 -0.000042490 0.000090603 10 1 0.000036635 0.000049140 -0.000378000 11 1 0.000075513 0.000336100 0.000086810 12 6 -0.000366692 -0.000838076 -0.000530851 13 1 0.000002710 0.000013079 0.000541195 14 1 -0.000137058 0.000147293 -0.000040371 15 6 -0.000076759 0.000032229 0.000029086 16 1 -0.000008418 0.000032695 0.000220315 17 1 -0.000160010 0.000274741 -0.000150308 18 1 0.000274847 0.000051281 -0.000033611 19 8 0.000113227 0.000601810 0.000546009 20 1 -0.000253838 -0.000388850 -0.000254562 21 8 0.000222047 0.000117943 0.000136672 22 8 0.000187374 0.000545525 -0.000044736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978506 RMS 0.000277266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712054 RMS 0.000202227 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-04 DEPred=-1.11D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 5.5155D-01 2.1123D-01 Trust test= 9.24D-01 RLast= 7.04D-02 DXMaxT set to 3.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.00289 0.00321 0.00350 0.00434 Eigenvalues --- 0.00847 0.01105 0.03266 0.03457 0.04305 Eigenvalues --- 0.04745 0.04835 0.04945 0.05383 0.05520 Eigenvalues --- 0.05552 0.05573 0.05670 0.05990 0.06548 Eigenvalues --- 0.08531 0.08635 0.11633 0.12340 0.12420 Eigenvalues --- 0.13808 0.15815 0.15919 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16082 0.16633 Eigenvalues --- 0.21933 0.22040 0.22723 0.26675 0.28284 Eigenvalues --- 0.29130 0.29313 0.29527 0.30862 0.33881 Eigenvalues --- 0.33938 0.33977 0.34047 0.34179 0.34218 Eigenvalues --- 0.34262 0.34323 0.34348 0.34419 0.34477 Eigenvalues --- 0.35333 0.37895 0.39436 0.53373 0.54697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.12948145D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93305 0.06695 Iteration 1 RMS(Cart)= 0.00432781 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 0.00028 0.00004 0.00066 0.00070 2.06414 R2 2.06014 0.00027 0.00006 0.00060 0.00067 2.06080 R3 2.05832 0.00020 0.00004 0.00047 0.00050 2.05882 R4 2.88221 0.00071 -0.00015 0.00258 0.00243 2.88464 R5 2.90260 0.00013 -0.00035 0.00113 0.00078 2.90339 R6 2.87464 0.00036 -0.00018 0.00149 0.00131 2.87595 R7 2.70110 -0.00030 0.00020 -0.00115 -0.00095 2.70015 R8 2.06539 0.00027 0.00006 0.00061 0.00067 2.06606 R9 2.06505 0.00044 0.00007 0.00105 0.00112 2.06617 R10 2.87717 0.00016 -0.00017 0.00082 0.00065 2.87782 R11 2.06079 0.00038 0.00003 0.00096 0.00099 2.06178 R12 2.06329 0.00034 0.00009 0.00074 0.00083 2.06412 R13 2.86344 0.00010 -0.00022 0.00076 0.00054 2.86398 R14 2.05669 0.00052 0.00003 0.00131 0.00135 2.05803 R15 2.05782 0.00020 0.00000 0.00053 0.00053 2.05835 R16 2.73863 -0.00070 0.00024 -0.00233 -0.00208 2.73655 R17 2.05988 0.00022 0.00004 0.00051 0.00055 2.06043 R18 2.05668 0.00035 0.00007 0.00078 0.00086 2.05754 R19 2.05775 0.00027 0.00004 0.00063 0.00067 2.05842 R20 1.81070 0.00052 0.00009 0.00067 0.00076 1.81146 R21 2.46146 -0.00050 0.00052 -0.00189 -0.00137 2.46009 A1 1.88094 -0.00008 0.00006 -0.00027 -0.00021 1.88073 A2 1.89397 -0.00003 0.00007 -0.00054 -0.00048 1.89349 A3 1.93187 0.00009 -0.00001 0.00059 0.00058 1.93245 A4 1.89633 -0.00003 0.00005 -0.00038 -0.00033 1.89600 A5 1.93733 0.00014 -0.00003 0.00099 0.00097 1.93830 A6 1.92217 -0.00009 -0.00014 -0.00043 -0.00056 1.92160 A7 1.90973 -0.00003 0.00007 -0.00010 -0.00003 1.90969 A8 1.92552 0.00011 0.00022 0.00038 0.00060 1.92612 A9 1.91244 0.00013 0.00008 0.00196 0.00204 1.91448 A10 1.95935 -0.00012 -0.00011 -0.00150 -0.00162 1.95773 A11 1.91745 -0.00001 -0.00006 -0.00037 -0.00044 1.91701 A12 1.83807 -0.00007 -0.00020 -0.00028 -0.00048 1.83758 A13 1.90182 0.00013 -0.00004 0.00055 0.00050 1.90232 A14 1.88027 0.00012 0.00018 -0.00001 0.00017 1.88044 A15 2.00048 -0.00040 -0.00046 -0.00084 -0.00130 1.99918 A16 1.85030 -0.00008 0.00021 -0.00040 -0.00018 1.85012 A17 1.91487 0.00013 0.00008 0.00039 0.00047 1.91535 A18 1.90992 0.00012 0.00008 0.00033 0.00041 1.91033 A19 1.91851 0.00008 0.00002 -0.00022 -0.00020 1.91831 A20 1.92493 0.00017 0.00022 0.00099 0.00122 1.92615 A21 1.98590 -0.00036 -0.00042 -0.00076 -0.00118 1.98472 A22 1.86264 -0.00007 0.00011 -0.00022 -0.00011 1.86253 A23 1.90580 0.00010 0.00003 -0.00025 -0.00022 1.90558 A24 1.86134 0.00009 0.00007 0.00051 0.00058 1.86191 A25 1.96892 -0.00007 0.00013 -0.00104 -0.00091 1.96801 A26 1.93937 0.00015 0.00021 0.00038 0.00059 1.93996 A27 1.93919 -0.00032 -0.00041 -0.00050 -0.00091 1.93827 A28 1.92189 -0.00004 0.00028 -0.00068 -0.00040 1.92149 A29 1.86655 0.00023 -0.00007 0.00132 0.00125 1.86780 A30 1.82096 0.00007 -0.00017 0.00067 0.00050 1.82146 A31 1.93016 -0.00002 -0.00007 -0.00004 -0.00011 1.93006 A32 1.93594 -0.00004 -0.00010 -0.00007 -0.00017 1.93576 A33 1.91860 0.00013 -0.00008 0.00104 0.00096 1.91956 A34 1.89918 0.00000 0.00005 -0.00033 -0.00027 1.89891 A35 1.89618 -0.00005 0.00009 -0.00037 -0.00028 1.89590 A36 1.88267 -0.00003 0.00013 -0.00027 -0.00014 1.88252 A37 1.89418 0.00018 -0.00052 0.00208 0.00157 1.89575 A38 1.96516 -0.00069 -0.00110 -0.00028 -0.00138 1.96379 D1 0.99469 0.00007 0.00031 -0.00315 -0.00284 0.99185 D2 -3.12459 -0.00004 0.00037 -0.00486 -0.00449 -3.12908 D3 -1.10862 0.00002 0.00030 -0.00385 -0.00354 -1.11217 D4 -1.09327 0.00002 0.00026 -0.00384 -0.00358 -1.09685 D5 1.07065 -0.00008 0.00031 -0.00555 -0.00524 1.06541 D6 3.08661 -0.00003 0.00025 -0.00454 -0.00429 3.08232 D7 3.08907 0.00003 0.00030 -0.00373 -0.00342 3.08564 D8 -1.03021 -0.00007 0.00036 -0.00544 -0.00508 -1.03529 D9 0.98576 -0.00002 0.00029 -0.00442 -0.00413 0.98163 D10 0.99042 0.00000 0.00088 0.00233 0.00321 0.99362 D11 -1.00959 -0.00004 0.00055 0.00252 0.00307 -1.00652 D12 -3.13980 -0.00002 0.00063 0.00266 0.00329 -3.13651 D13 -1.15350 -0.00004 0.00062 0.00294 0.00356 -1.14994 D14 3.12968 -0.00008 0.00030 0.00314 0.00343 3.13311 D15 0.99947 -0.00006 0.00037 0.00327 0.00364 1.00311 D16 3.09067 0.00013 0.00098 0.00445 0.00543 3.09609 D17 1.09066 0.00009 0.00065 0.00464 0.00530 1.09596 D18 -1.03955 0.00011 0.00073 0.00478 0.00551 -1.03404 D19 -1.15312 0.00006 0.00101 -0.00121 -0.00019 -1.15332 D20 3.02123 0.00009 0.00106 -0.00072 0.00034 3.02157 D21 0.94062 0.00007 0.00102 -0.00102 0.00001 0.94063 D22 0.98187 0.00001 0.00118 -0.00211 -0.00093 0.98094 D23 -1.12697 0.00005 0.00123 -0.00163 -0.00040 -1.12737 D24 3.07561 0.00003 0.00119 -0.00192 -0.00073 3.07488 D25 3.06788 -0.00011 0.00092 -0.00356 -0.00264 3.06524 D26 0.95904 -0.00008 0.00097 -0.00308 -0.00211 0.95693 D27 -1.12156 -0.00010 0.00093 -0.00337 -0.00244 -1.12400 D28 0.97653 0.00000 -0.00040 0.00402 0.00362 0.98015 D29 -1.12208 -0.00004 -0.00049 0.00315 0.00265 -1.11942 D30 3.04749 0.00016 -0.00021 0.00530 0.00510 3.05258 D31 0.84683 0.00004 0.00056 -0.00097 -0.00042 0.84641 D32 -1.20228 -0.00003 0.00027 -0.00116 -0.00089 -1.20317 D33 2.99031 -0.00002 0.00031 -0.00202 -0.00170 2.98860 D34 2.99278 0.00001 0.00023 -0.00056 -0.00033 2.99246 D35 0.94368 -0.00005 -0.00005 -0.00075 -0.00080 0.94288 D36 -1.14692 -0.00005 -0.00001 -0.00160 -0.00162 -1.14854 D37 -1.26717 0.00007 0.00058 -0.00063 -0.00005 -1.26722 D38 2.96691 0.00000 0.00030 -0.00082 -0.00052 2.96639 D39 0.87631 0.00001 0.00034 -0.00167 -0.00133 0.87497 D40 0.89447 0.00006 0.00017 0.00366 0.00383 0.89830 D41 3.06256 0.00007 0.00080 0.00228 0.00307 3.06563 D42 -1.20140 0.00005 0.00046 0.00304 0.00349 -1.19791 D43 3.04490 -0.00001 -0.00007 0.00264 0.00257 3.04747 D44 -1.07020 -0.00001 0.00055 0.00126 0.00181 -1.06839 D45 0.94902 -0.00002 0.00022 0.00202 0.00224 0.95126 D46 -1.23176 0.00000 0.00010 0.00253 0.00263 -1.22913 D47 0.93632 0.00001 0.00073 0.00114 0.00187 0.93820 D48 2.95555 -0.00001 0.00039 0.00190 0.00230 2.95785 D49 1.67216 -0.00010 -0.00042 -0.00325 -0.00367 1.66849 D50 -0.48345 0.00004 -0.00028 -0.00253 -0.00281 -0.48626 D51 -2.51982 -0.00005 -0.00049 -0.00265 -0.00314 -2.52296 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.018713 0.001800 NO RMS Displacement 0.004329 0.001200 NO Predicted change in Energy=-8.558893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.813754 -2.261879 0.239719 2 6 0 2.330911 -1.345555 0.533002 3 1 0 2.369909 -1.319807 1.622529 4 1 0 3.349709 -1.385813 0.149079 5 6 0 1.610350 -0.118334 -0.019156 6 6 0 0.152928 -0.119942 0.467114 7 1 0 0.142453 -0.148961 1.559992 8 1 0 -0.307638 -1.054770 0.136311 9 6 0 -0.679180 1.057074 -0.024198 10 1 0 -0.549238 1.180446 -1.100434 11 1 0 -0.338232 1.984302 0.441733 12 6 0 -2.156928 0.931256 0.287770 13 1 0 -2.348804 0.711784 1.337091 14 1 0 -2.699651 1.826616 -0.012578 15 6 0 2.347306 1.152204 0.379299 16 1 0 2.305656 1.296872 1.459186 17 1 0 1.912206 2.023021 -0.108407 18 1 0 3.391764 1.087064 0.077027 19 8 0 1.644985 -0.141727 -1.447400 20 1 0 1.261687 -0.966829 -1.749353 21 8 0 -2.763149 -0.132554 -0.485436 22 8 0 -2.824727 -1.254241 0.172413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092298 0.000000 3 H 1.763228 1.090529 0.000000 4 H 1.770555 1.089480 1.770711 0.000000 5 C 2.168681 1.526486 2.171542 2.158744 0.000000 6 C 2.719917 2.500016 2.773025 3.452968 1.536405 7 H 3.000132 2.697387 2.517211 3.715773 2.156239 8 H 2.442972 2.684001 3.073817 3.672321 2.140038 9 C 4.159305 3.891497 4.202168 4.714835 2.573627 10 H 4.385127 4.164619 4.710330 4.832055 2.742227 11 H 4.764652 4.268561 4.432318 5.004422 2.903527 12 C 5.095560 5.038324 5.228874 5.975876 3.922783 13 H 5.231996 5.174837 5.145395 6.187433 4.266544 14 H 6.095102 5.972176 6.186598 6.851320 4.728529 15 C 3.458341 2.502537 2.767122 2.738493 1.521886 16 H 3.793913 2.800157 2.622559 3.162788 2.161424 17 H 4.300146 3.454566 3.792114 3.708485 2.164367 18 H 3.705672 2.692761 3.037399 2.474285 2.153061 19 O 2.714756 2.416959 3.367173 2.646239 1.428856 20 H 2.436871 2.548689 3.566839 2.852968 1.958339 21 O 5.099796 5.334608 5.674626 6.272185 4.398308 22 O 4.747144 5.169039 5.393643 6.175882 4.582237 6 7 8 9 10 6 C 0.000000 7 H 1.093313 0.000000 8 H 1.093369 1.746407 0.000000 9 C 1.522877 2.153893 2.150277 0.000000 10 H 2.154356 3.053461 2.565949 1.091050 0.000000 11 H 2.160955 2.456089 3.054534 1.092287 1.751853 12 C 2.544133 2.841227 2.717924 1.515551 2.138661 13 H 2.776200 2.645170 2.954478 2.181737 3.065878 14 H 3.486603 3.801767 3.747836 2.162090 2.495043 15 C 2.537984 2.819299 3.460998 3.054747 3.252749 16 H 2.761486 2.603852 3.756265 3.341732 3.836096 17 H 2.831708 3.260841 3.802682 2.766844 2.784377 18 H 3.478375 3.779546 4.275107 4.072312 4.114198 19 O 2.427360 3.361854 2.674795 2.977309 2.585177 20 H 2.619026 3.587946 2.454841 3.292311 2.882939 21 O 3.067738 3.553388 2.695660 2.443539 2.646430 22 O 3.199986 3.457047 2.525239 3.159780 3.567309 11 12 13 14 15 11 H 0.000000 12 C 2.107194 0.000000 13 H 2.542315 1.089064 0.000000 14 H 2.409889 1.089232 1.785372 0.000000 15 C 2.812189 4.510579 4.812981 5.106876 0.000000 16 H 2.915118 4.628234 4.692678 5.244027 1.090330 17 H 2.317030 4.231638 4.686684 4.617032 1.088803 18 H 3.853689 5.554878 5.889203 6.136799 1.089267 19 O 3.467273 4.314702 4.942896 4.980859 2.346134 20 H 4.008713 4.409028 5.037810 5.148973 3.193748 21 O 3.349769 1.448118 2.050902 2.016426 5.339956 22 O 4.091865 2.288157 2.334146 3.088940 5.708214 16 17 18 19 20 16 H 0.000000 17 H 1.771847 0.000000 18 H 1.770314 1.760537 0.000000 19 O 3.309728 2.559383 2.623937 0.000000 20 H 4.063119 3.472043 3.477264 0.958585 0.000000 21 O 5.614054 5.162132 6.299745 4.511885 4.300327 22 O 5.872376 5.766961 6.643461 4.882603 4.524884 21 22 21 O 0.000000 22 O 1.301821 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 1.817917 2.251563 -0.276657 2 6 0 2.332213 1.328450 -0.553203 3 1 0 2.373937 1.284327 -1.642040 4 1 0 3.350162 1.371149 -0.167298 5 6 0 1.605384 0.113459 0.017475 6 6 0 0.149246 0.112620 -0.472631 7 1 0 0.141722 0.123394 -1.565864 8 1 0 -0.308484 1.054641 -0.158729 9 6 0 -0.688772 -1.052756 0.036074 10 1 0 -0.562112 -1.158613 1.114564 11 1 0 -0.350279 -1.988973 -0.413382 12 6 0 -2.165198 -0.926408 -0.281884 13 1 0 -2.353482 -0.723773 -1.335235 14 1 0 -2.712228 -1.814494 0.031945 15 6 0 2.338352 -1.166433 -0.357721 16 1 0 2.298933 -1.328982 -1.435146 17 1 0 1.898554 -2.027265 0.143316 18 1 0 3.382270 -1.100323 -0.053802 19 8 0 1.636404 0.160605 1.445216 20 1 0 1.255584 0.992132 1.732311 21 8 0 -2.769221 0.152546 0.471813 22 8 0 -2.824664 1.263303 -0.204858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8947189 0.7989334 0.7354938 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 490.2837875046 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 = 490.2691210007 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001613 0.000074 0.000227 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045899999 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021580 -0.000006224 -0.000032575 2 6 -0.000058799 0.000016313 0.000003589 3 1 -0.000015339 0.000044551 0.000018535 4 1 0.000047015 0.000033686 -0.000035545 5 6 -0.000039261 0.000034601 -0.000321819 6 6 -0.000054089 -0.000045953 0.000083659 7 1 0.000011044 -0.000009911 0.000027901 8 1 -0.000019484 -0.000020615 -0.000006952 9 6 0.000144458 0.000039756 -0.000033046 10 1 0.000011447 0.000010444 -0.000019701 11 1 0.000008408 0.000020061 0.000014929 12 6 -0.000150543 -0.000215838 -0.000068027 13 1 0.000006136 0.000033770 0.000062604 14 1 -0.000002794 0.000034871 -0.000008191 15 6 0.000005122 -0.000028425 0.000036977 16 1 0.000002534 -0.000012903 0.000034589 17 1 -0.000039124 0.000000012 -0.000039287 18 1 0.000050127 0.000001535 -0.000005755 19 8 0.000172792 0.000049103 0.000240799 20 1 -0.000084350 -0.000088103 0.000004107 21 8 0.000045752 0.000429817 -0.000141314 22 8 -0.000019472 -0.000320548 0.000184521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429817 RMS 0.000102700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371771 RMS 0.000054324 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= -8.32D-06 DEPred=-8.56D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.5155D-01 6.9213D-02 Trust test= 9.72D-01 RLast= 2.31D-02 DXMaxT set to 3.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00294 0.00321 0.00350 0.00436 Eigenvalues --- 0.00845 0.01066 0.03280 0.03476 0.04222 Eigenvalues --- 0.04749 0.04837 0.04937 0.05355 0.05510 Eigenvalues --- 0.05552 0.05574 0.05664 0.05992 0.06841 Eigenvalues --- 0.08523 0.08622 0.11586 0.12331 0.12415 Eigenvalues --- 0.13761 0.15673 0.15927 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16547 0.16623 Eigenvalues --- 0.21825 0.21985 0.22559 0.26607 0.28063 Eigenvalues --- 0.29008 0.29250 0.29548 0.30550 0.33828 Eigenvalues --- 0.33930 0.33970 0.34003 0.34083 0.34180 Eigenvalues --- 0.34238 0.34279 0.34340 0.34351 0.34440 Eigenvalues --- 0.34657 0.37813 0.39008 0.53445 0.58702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.80398859D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96780 0.02818 0.00401 Iteration 1 RMS(Cart)= 0.00294938 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06414 0.00002 -0.00002 0.00016 0.00014 2.06428 R2 2.06080 0.00002 -0.00002 0.00014 0.00012 2.06092 R3 2.05882 0.00006 -0.00001 0.00022 0.00021 2.05903 R4 2.88464 -0.00011 -0.00009 -0.00002 -0.00011 2.88453 R5 2.90339 0.00005 -0.00005 0.00034 0.00030 2.90368 R6 2.87595 -0.00001 -0.00005 0.00016 0.00011 2.87606 R7 2.70015 -0.00024 0.00004 -0.00074 -0.00069 2.69945 R8 2.06606 0.00003 -0.00002 0.00016 0.00015 2.06621 R9 2.06617 0.00003 -0.00003 0.00022 0.00019 2.06636 R10 2.87782 0.00000 -0.00003 0.00012 0.00009 2.87791 R11 2.06178 0.00002 -0.00003 0.00019 0.00016 2.06195 R12 2.06412 0.00003 -0.00002 0.00017 0.00015 2.06427 R13 2.86398 0.00013 -0.00003 0.00053 0.00050 2.86448 R14 2.05803 0.00005 -0.00004 0.00032 0.00028 2.05831 R15 2.05835 0.00003 -0.00002 0.00016 0.00015 2.05850 R16 2.73655 -0.00011 0.00008 -0.00059 -0.00051 2.73604 R17 2.06043 0.00003 -0.00002 0.00016 0.00015 2.06057 R18 2.05754 0.00003 -0.00002 0.00020 0.00018 2.05772 R19 2.05842 0.00005 -0.00002 0.00022 0.00020 2.05862 R20 1.81146 0.00011 -0.00002 0.00029 0.00027 1.81173 R21 2.46009 0.00037 0.00008 0.00035 0.00043 2.46052 A1 1.88073 0.00004 0.00001 0.00031 0.00032 1.88105 A2 1.89349 0.00003 0.00002 0.00011 0.00013 1.89363 A3 1.93245 -0.00002 -0.00002 0.00003 0.00001 1.93246 A4 1.89600 0.00004 0.00001 0.00011 0.00013 1.89612 A5 1.93830 -0.00005 -0.00003 -0.00018 -0.00021 1.93809 A6 1.92160 -0.00004 0.00001 -0.00037 -0.00036 1.92125 A7 1.90969 -0.00001 0.00001 -0.00022 -0.00021 1.90948 A8 1.92612 0.00000 -0.00001 -0.00024 -0.00024 1.92588 A9 1.91448 -0.00004 -0.00006 -0.00009 -0.00015 1.91433 A10 1.95773 -0.00002 0.00005 -0.00029 -0.00025 1.95749 A11 1.91701 0.00006 0.00001 0.00068 0.00069 1.91770 A12 1.83758 0.00001 0.00000 0.00019 0.00019 1.83778 A13 1.90232 0.00001 -0.00002 -0.00007 -0.00008 1.90224 A14 1.88044 0.00003 0.00001 0.00026 0.00026 1.88070 A15 1.99918 -0.00007 0.00001 -0.00045 -0.00043 1.99874 A16 1.85012 -0.00001 0.00002 -0.00001 0.00000 1.85012 A17 1.91535 0.00002 -0.00001 0.00000 -0.00001 1.91534 A18 1.91033 0.00003 -0.00001 0.00031 0.00030 1.91062 A19 1.91831 0.00001 0.00001 0.00009 0.00009 1.91840 A20 1.92615 0.00000 -0.00003 0.00001 -0.00002 1.92613 A21 1.98472 -0.00001 0.00001 -0.00013 -0.00012 1.98460 A22 1.86253 0.00000 0.00001 -0.00006 -0.00005 1.86248 A23 1.90558 0.00001 0.00001 0.00012 0.00013 1.90571 A24 1.86191 0.00000 -0.00001 -0.00003 -0.00004 1.86187 A25 1.96801 -0.00002 0.00004 -0.00021 -0.00017 1.96784 A26 1.93996 -0.00003 -0.00001 -0.00028 -0.00029 1.93967 A27 1.93827 0.00004 0.00000 0.00021 0.00022 1.93849 A28 1.92149 0.00000 0.00003 -0.00027 -0.00024 1.92125 A29 1.86780 0.00002 -0.00004 0.00064 0.00060 1.86840 A30 1.82146 -0.00002 -0.00003 -0.00005 -0.00008 1.82138 A31 1.93006 -0.00001 0.00000 -0.00005 -0.00005 1.93000 A32 1.93576 -0.00006 0.00000 -0.00041 -0.00041 1.93536 A33 1.91956 0.00003 -0.00004 0.00031 0.00027 1.91984 A34 1.89891 0.00003 0.00001 0.00014 0.00015 1.89905 A35 1.89590 0.00000 0.00001 -0.00004 -0.00002 1.89588 A36 1.88252 0.00002 0.00001 0.00006 0.00007 1.88259 A37 1.89575 -0.00007 -0.00008 -0.00016 -0.00024 1.89550 A38 1.96379 0.00001 -0.00002 0.00003 0.00001 1.96380 D1 0.99185 0.00003 0.00011 0.00095 0.00106 0.99291 D2 -3.12908 0.00000 0.00017 0.00028 0.00044 -3.12864 D3 -1.11217 -0.00001 0.00013 0.00032 0.00045 -1.11172 D4 -1.09685 0.00002 0.00013 0.00066 0.00079 -1.09606 D5 1.06541 -0.00001 0.00019 -0.00002 0.00017 1.06558 D6 3.08232 -0.00002 0.00015 0.00002 0.00017 3.08250 D7 3.08564 0.00003 0.00013 0.00088 0.00100 3.08665 D8 -1.03529 0.00000 0.00018 0.00020 0.00038 -1.03490 D9 0.98163 -0.00001 0.00015 0.00024 0.00039 0.98202 D10 0.99362 0.00000 -0.00005 -0.00437 -0.00442 0.98920 D11 -1.00652 -0.00001 -0.00007 -0.00445 -0.00452 -1.01104 D12 -3.13651 -0.00002 -0.00007 -0.00474 -0.00481 -3.14132 D13 -1.14994 0.00001 -0.00008 -0.00371 -0.00379 -1.15373 D14 3.13311 0.00001 -0.00009 -0.00380 -0.00389 3.12922 D15 1.00311 0.00000 -0.00010 -0.00408 -0.00418 0.99894 D16 3.09609 -0.00002 -0.00012 -0.00420 -0.00431 3.09178 D17 1.09596 -0.00003 -0.00013 -0.00428 -0.00441 1.09154 D18 -1.03404 -0.00004 -0.00013 -0.00457 -0.00470 -1.03874 D19 -1.15332 -0.00001 0.00007 -0.00014 -0.00007 -1.15338 D20 3.02157 0.00000 0.00005 0.00000 0.00005 3.02162 D21 0.94063 0.00000 0.00006 -0.00001 0.00005 0.94068 D22 0.98094 -0.00003 0.00010 -0.00079 -0.00069 0.98025 D23 -1.12737 -0.00003 0.00009 -0.00065 -0.00057 -1.12794 D24 3.07488 -0.00003 0.00009 -0.00067 -0.00057 3.07431 D25 3.06524 0.00003 0.00014 -0.00002 0.00012 3.06536 D26 0.95693 0.00004 0.00013 0.00012 0.00025 0.95718 D27 -1.12400 0.00004 0.00013 0.00011 0.00024 -1.12376 D28 0.98015 0.00002 -0.00014 0.00252 0.00238 0.98253 D29 -1.11942 0.00003 -0.00011 0.00242 0.00231 -1.11712 D30 3.05258 0.00002 -0.00018 0.00230 0.00212 3.05471 D31 0.84641 0.00001 0.00005 -0.00004 0.00001 0.84642 D32 -1.20317 0.00001 0.00005 -0.00003 0.00002 -1.20315 D33 2.98860 0.00002 0.00007 0.00009 0.00017 2.98877 D34 2.99246 -0.00001 0.00002 -0.00045 -0.00043 2.99203 D35 0.94288 -0.00001 0.00002 -0.00044 -0.00042 0.94246 D36 -1.14854 -0.00001 0.00005 -0.00032 -0.00027 -1.14880 D37 -1.26722 0.00000 0.00004 -0.00029 -0.00026 -1.26748 D38 2.96639 0.00000 0.00003 -0.00028 -0.00025 2.96614 D39 0.87497 0.00001 0.00006 -0.00016 -0.00010 0.87488 D40 0.89830 0.00002 -0.00011 0.00029 0.00017 0.89847 D41 3.06563 -0.00002 -0.00005 -0.00044 -0.00049 3.06514 D42 -1.19791 -0.00002 -0.00009 -0.00054 -0.00063 -1.19854 D43 3.04747 0.00002 -0.00009 0.00040 0.00031 3.04778 D44 -1.06839 -0.00001 -0.00003 -0.00032 -0.00035 -1.06874 D45 0.95126 -0.00002 -0.00006 -0.00043 -0.00049 0.95077 D46 -1.22913 0.00003 -0.00008 0.00038 0.00030 -1.22883 D47 0.93820 -0.00001 -0.00002 -0.00034 -0.00036 0.93784 D48 2.95785 -0.00002 -0.00005 -0.00045 -0.00050 2.95734 D49 1.66849 0.00001 0.00009 -0.00024 -0.00015 1.66835 D50 -0.48626 0.00000 0.00007 -0.00054 -0.00047 -0.48673 D51 -2.52296 -0.00001 0.00007 -0.00050 -0.00042 -2.52339 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009636 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-8.293527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.816189 -2.262276 0.241992 2 6 0 2.331858 -1.344794 0.534543 3 1 0 2.369820 -1.317129 1.624123 4 1 0 3.351128 -1.383952 0.151447 5 6 0 1.610278 -0.119346 -0.020060 6 6 0 0.152674 -0.121673 0.466159 7 1 0 0.142210 -0.153257 1.559043 8 1 0 -0.308459 -1.055551 0.133137 9 6 0 -0.678415 1.057285 -0.022352 10 1 0 -0.548119 1.183439 -1.098310 11 1 0 -0.336847 1.983099 0.446119 12 6 0 -2.156547 0.931715 0.289188 13 1 0 -2.348550 0.709872 1.338143 14 1 0 -2.698292 1.828605 -0.008632 15 6 0 2.345767 1.152534 0.377044 16 1 0 2.303132 1.298757 1.456763 17 1 0 1.909802 2.022032 -0.112453 18 1 0 3.390639 1.088235 0.075636 19 8 0 1.646014 -0.145178 -1.447868 20 1 0 1.261855 -0.970505 -1.748562 21 8 0 -2.763782 -0.128894 -0.487111 22 8 0 -2.826286 -1.252795 0.167314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092371 0.000000 3 H 1.763546 1.090592 0.000000 4 H 1.770788 1.089590 1.770933 0.000000 5 C 2.168691 1.526428 2.171388 2.158518 0.000000 6 C 2.720242 2.499909 2.772316 3.452898 1.536563 7 H 2.997464 2.695166 2.514176 3.713905 2.156373 8 H 2.445846 2.686273 3.076466 3.674338 2.140445 9 C 4.160819 3.891255 4.200055 4.714559 2.573439 10 H 4.388544 4.165626 4.709443 4.832962 2.741998 11 H 4.764498 4.266693 4.427781 5.002501 2.903256 12 C 5.097689 5.038697 5.227557 5.976267 3.922924 13 H 5.232615 5.174325 5.143300 6.186976 4.266689 14 H 6.097430 5.972261 6.184439 6.851396 4.728469 15 C 3.458268 2.502328 2.766770 2.737774 1.521944 16 H 3.793908 2.799942 2.622082 3.162131 2.161497 17 H 4.299963 3.454308 3.791742 3.707801 2.164197 18 H 3.705737 2.692813 3.037377 2.473665 2.153391 19 O 2.714164 2.416487 3.366674 2.645710 1.428488 20 H 2.436855 2.549032 3.566895 2.854126 1.957955 21 O 5.104806 5.337390 5.676538 6.274954 4.398936 22 O 4.751547 5.172018 5.396846 6.178826 4.582894 6 7 8 9 10 6 C 0.000000 7 H 1.093390 0.000000 8 H 1.093469 1.746552 0.000000 9 C 1.522923 2.153985 2.150609 0.000000 10 H 2.154528 3.053659 2.566510 1.091135 0.000000 11 H 2.161041 2.456036 3.054858 1.092367 1.751957 12 C 2.544296 2.841474 2.718273 1.515816 2.139055 13 H 2.776318 2.645311 2.954780 2.181969 3.066287 14 H 3.486691 3.801819 3.748300 2.162180 2.495371 15 C 2.537952 2.820971 3.461220 3.051929 3.248415 16 H 2.761049 2.605455 3.757015 3.337022 3.830317 17 H 2.831565 3.263459 3.801646 2.763643 2.777864 18 H 3.478621 3.780753 4.275798 4.070351 4.111086 19 O 2.427780 3.361994 2.673634 2.980098 2.588752 20 H 2.618356 3.586328 2.452327 3.294902 2.887613 21 O 3.068304 3.554170 2.696667 2.443722 2.646686 22 O 3.200460 3.458014 2.525772 3.160030 3.567504 11 12 13 14 15 11 H 0.000000 12 C 2.107450 0.000000 13 H 2.542393 1.089213 0.000000 14 H 2.409790 1.089310 1.785409 0.000000 15 C 2.809097 4.508581 4.812096 5.103758 0.000000 16 H 2.908473 4.624574 4.690309 5.238546 1.090408 17 H 2.315372 4.229102 4.686102 4.613320 1.088898 18 H 3.851258 5.553501 5.888579 6.134356 1.089375 19 O 3.471093 4.317005 4.944644 4.983995 2.346064 20 H 4.012013 4.410933 5.038495 5.152196 3.193800 21 O 3.349843 1.447849 2.051218 2.016192 5.338194 22 O 4.092194 2.288119 2.334767 3.089072 5.707865 16 17 18 19 20 16 H 0.000000 17 H 1.772082 0.000000 18 H 1.770452 1.760747 0.000000 19 O 3.309627 2.559241 2.624136 0.000000 20 H 4.062993 3.471594 3.478194 0.958728 0.000000 21 O 5.611636 5.158414 6.298808 4.513271 4.301781 22 O 5.872310 5.764832 6.643717 4.882324 4.523622 21 22 21 O 0.000000 22 O 1.302049 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 1.821955 2.250228 -0.283996 2 6 0 2.334241 1.325055 -0.557658 3 1 0 2.375169 1.276632 -1.646406 4 1 0 3.352588 1.366828 -0.172391 5 6 0 1.605480 0.113588 0.017876 6 6 0 0.149287 0.113329 -0.472562 7 1 0 0.142071 0.124301 -1.565874 8 1 0 -0.308503 1.055413 -0.158586 9 6 0 -0.688582 -1.052410 0.035694 10 1 0 -0.561920 -1.158797 1.114218 11 1 0 -0.349932 -1.988450 -0.414209 12 6 0 -2.165231 -0.926055 -0.282485 13 1 0 -2.353236 -0.723208 -1.335999 14 1 0 -2.711926 -1.814693 0.030634 15 6 0 2.336254 -1.168888 -0.352986 16 1 0 2.296015 -1.335295 -1.429870 17 1 0 1.894920 -2.026996 0.151568 18 1 0 3.380550 -1.103639 -0.049791 19 8 0 1.637279 0.166237 1.445039 20 1 0 1.256056 0.998830 1.728968 21 8 0 -2.769800 0.151775 0.471866 22 8 0 -2.825292 1.263380 -0.203847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8950514 0.7987411 0.7353643 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 490.2658921074 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 = 490.2512231128 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001004 -0.000020 0.000130 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045900592 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004801 0.000025246 -0.000001997 2 6 0.000011386 -0.000015923 0.000014749 3 1 -0.000001642 0.000006462 -0.000027399 4 1 -0.000018706 -0.000003886 -0.000001581 5 6 0.000006075 -0.000002794 -0.000049712 6 6 -0.000006315 0.000013116 0.000026937 7 1 0.000007882 0.000007507 -0.000030953 8 1 0.000018416 0.000031153 0.000004667 9 6 0.000016886 -0.000002042 -0.000010377 10 1 -0.000012245 -0.000009608 0.000018426 11 1 -0.000018445 -0.000040707 0.000001222 12 6 -0.000046923 -0.000037966 -0.000021963 13 1 0.000017460 0.000010310 -0.000042976 14 1 0.000013592 -0.000000071 0.000005643 15 6 0.000004132 0.000017181 0.000009949 16 1 0.000001845 -0.000006133 -0.000017230 17 1 0.000022974 -0.000028599 0.000006302 18 1 -0.000025837 -0.000012644 0.000006165 19 8 0.000008042 -0.000031138 0.000055315 20 1 -0.000017761 0.000042776 0.000017845 21 8 0.000018163 0.000194101 -0.000052046 22 8 -0.000003781 -0.000156340 0.000089013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194101 RMS 0.000039026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181378 RMS 0.000024761 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= -5.93D-07 DEPred=-8.29D-07 R= 7.16D-01 Trust test= 7.16D-01 RLast= 1.40D-02 DXMaxT set to 3.28D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00282 0.00313 0.00340 0.00378 0.00437 Eigenvalues --- 0.00803 0.00910 0.03363 0.03477 0.04296 Eigenvalues --- 0.04753 0.04817 0.04990 0.05318 0.05508 Eigenvalues --- 0.05569 0.05590 0.05664 0.06017 0.06809 Eigenvalues --- 0.08523 0.08614 0.11497 0.12334 0.12414 Eigenvalues --- 0.13712 0.15762 0.15970 0.15997 0.16000 Eigenvalues --- 0.16000 0.16028 0.16133 0.16553 0.16621 Eigenvalues --- 0.21954 0.22140 0.23026 0.26603 0.26926 Eigenvalues --- 0.28721 0.29236 0.29502 0.30510 0.33863 Eigenvalues --- 0.33914 0.33948 0.34047 0.34139 0.34196 Eigenvalues --- 0.34243 0.34287 0.34342 0.34370 0.34445 Eigenvalues --- 0.35895 0.37491 0.38693 0.51975 0.57405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.34131770D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85204 0.16956 -0.02121 -0.00040 Iteration 1 RMS(Cart)= 0.00172773 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00002 -0.00001 0.00000 0.00000 2.06428 R2 2.06092 -0.00003 0.00000 -0.00001 -0.00002 2.06090 R3 2.05903 -0.00002 -0.00002 0.00006 0.00004 2.05907 R4 2.88453 -0.00002 0.00007 -0.00012 -0.00005 2.88448 R5 2.90368 -0.00001 -0.00003 0.00011 0.00008 2.90377 R6 2.87606 -0.00002 0.00001 -0.00002 0.00000 2.87605 R7 2.69945 -0.00007 0.00008 -0.00051 -0.00043 2.69902 R8 2.06621 -0.00003 -0.00001 -0.00001 -0.00002 2.06619 R9 2.06636 -0.00004 0.00000 0.00000 0.00000 2.06635 R10 2.87791 -0.00003 0.00000 -0.00005 -0.00004 2.87786 R11 2.06195 -0.00002 0.00000 0.00002 0.00002 2.06197 R12 2.06427 -0.00004 -0.00001 -0.00003 -0.00004 2.06424 R13 2.86448 0.00000 -0.00006 0.00022 0.00016 2.86464 R14 2.05831 -0.00005 -0.00001 0.00002 0.00001 2.05832 R15 2.05850 -0.00001 -0.00001 0.00004 0.00003 2.05853 R16 2.73604 -0.00005 0.00003 -0.00038 -0.00036 2.73568 R17 2.06057 -0.00002 -0.00001 0.00002 0.00001 2.06059 R18 2.05772 -0.00003 -0.00001 0.00000 -0.00001 2.05771 R19 2.05862 -0.00003 -0.00002 0.00003 0.00002 2.05864 R20 1.81173 -0.00004 -0.00002 0.00007 0.00004 1.81178 R21 2.46052 0.00018 -0.00010 0.00043 0.00034 2.46085 A1 1.88105 0.00001 -0.00005 0.00023 0.00018 1.88123 A2 1.89363 0.00000 -0.00003 0.00006 0.00003 1.89365 A3 1.93246 -0.00001 0.00001 -0.00008 -0.00007 1.93238 A4 1.89612 0.00001 -0.00003 0.00011 0.00009 1.89621 A5 1.93809 -0.00001 0.00005 -0.00012 -0.00007 1.93801 A6 1.92125 0.00000 0.00004 -0.00018 -0.00013 1.92111 A7 1.90948 -0.00001 0.00003 -0.00016 -0.00013 1.90935 A8 1.92588 -0.00002 0.00005 -0.00017 -0.00013 1.92575 A9 1.91433 0.00001 0.00007 -0.00009 -0.00003 1.91430 A10 1.95749 0.00003 0.00000 0.00009 0.00009 1.95758 A11 1.91770 -0.00002 -0.00011 0.00021 0.00010 1.91780 A12 1.83778 0.00000 -0.00004 0.00013 0.00009 1.83787 A13 1.90224 -0.00002 0.00002 0.00003 0.00005 1.90229 A14 1.88070 -0.00002 -0.00004 -0.00010 -0.00014 1.88056 A15 1.99874 0.00005 0.00004 -0.00003 0.00001 1.99875 A16 1.85012 0.00001 -0.00001 0.00003 0.00003 1.85015 A17 1.91534 0.00000 0.00001 0.00018 0.00019 1.91553 A18 1.91062 -0.00003 -0.00004 -0.00011 -0.00015 1.91048 A19 1.91840 0.00000 -0.00002 0.00006 0.00005 1.91845 A20 1.92613 -0.00001 0.00003 -0.00006 -0.00003 1.92610 A21 1.98460 0.00002 -0.00001 -0.00003 -0.00003 1.98457 A22 1.86248 0.00001 0.00000 0.00011 0.00011 1.86259 A23 1.90571 -0.00001 -0.00002 -0.00002 -0.00004 1.90567 A24 1.86187 -0.00001 0.00002 -0.00007 -0.00005 1.86182 A25 1.96784 -0.00002 0.00000 -0.00021 -0.00021 1.96764 A26 1.93967 -0.00001 0.00005 -0.00016 -0.00010 1.93957 A27 1.93849 0.00002 -0.00005 0.00018 0.00013 1.93862 A28 1.92125 0.00001 0.00002 -0.00011 -0.00008 1.92117 A29 1.86840 0.00000 -0.00006 0.00027 0.00021 1.86861 A30 1.82138 0.00000 0.00002 0.00006 0.00008 1.82146 A31 1.93000 0.00000 0.00001 -0.00001 0.00000 1.93000 A32 1.93536 0.00001 0.00006 -0.00016 -0.00010 1.93526 A33 1.91984 -0.00002 -0.00002 0.00000 -0.00002 1.91982 A34 1.89905 0.00000 -0.00003 0.00015 0.00012 1.89918 A35 1.89588 0.00001 0.00000 -0.00001 -0.00001 1.89586 A36 1.88259 0.00000 -0.00001 0.00003 0.00001 1.88261 A37 1.89550 -0.00001 0.00007 -0.00020 -0.00013 1.89538 A38 1.96380 0.00000 -0.00002 0.00000 -0.00003 1.96377 D1 0.99291 -0.00001 -0.00022 -0.00008 -0.00030 0.99261 D2 -3.12864 0.00001 -0.00016 -0.00019 -0.00036 -3.12900 D3 -1.11172 0.00001 -0.00014 -0.00019 -0.00034 -1.11205 D4 -1.09606 -0.00001 -0.00020 -0.00023 -0.00043 -1.09649 D5 1.06558 0.00001 -0.00014 -0.00035 -0.00049 1.06509 D6 3.08250 0.00000 -0.00012 -0.00034 -0.00046 3.08203 D7 3.08665 -0.00002 -0.00022 -0.00018 -0.00041 3.08624 D8 -1.03490 0.00000 -0.00017 -0.00029 -0.00046 -1.03537 D9 0.98202 0.00000 -0.00015 -0.00029 -0.00044 0.98158 D10 0.98920 0.00000 0.00072 0.00167 0.00238 0.99159 D11 -1.01104 0.00001 0.00073 0.00166 0.00240 -1.00864 D12 -3.14132 0.00002 0.00078 0.00191 0.00268 -3.13864 D13 -1.15373 0.00001 0.00063 0.00194 0.00257 -1.15115 D14 3.12922 0.00001 0.00065 0.00194 0.00259 3.13181 D15 0.99894 0.00003 0.00069 0.00218 0.00287 1.00181 D16 3.09178 0.00000 0.00075 0.00159 0.00234 3.09412 D17 1.09154 0.00000 0.00076 0.00159 0.00235 1.09389 D18 -1.03874 0.00002 0.00081 0.00183 0.00264 -1.03610 D19 -1.15338 0.00000 0.00000 -0.00071 -0.00071 -1.15410 D20 3.02162 -0.00001 -0.00001 -0.00079 -0.00080 3.02082 D21 0.94068 0.00000 -0.00001 -0.00073 -0.00074 0.93993 D22 0.98025 0.00000 0.00007 -0.00098 -0.00090 0.97934 D23 -1.12794 -0.00001 0.00007 -0.00106 -0.00099 -1.12892 D24 3.07431 0.00000 0.00006 -0.00099 -0.00093 3.07337 D25 3.06536 0.00000 -0.00008 -0.00059 -0.00067 3.06469 D26 0.95718 -0.00001 -0.00009 -0.00067 -0.00075 0.95642 D27 -1.12376 -0.00001 -0.00009 -0.00060 -0.00070 -1.12446 D28 0.98253 0.00002 -0.00027 0.00256 0.00229 0.98482 D29 -1.11712 0.00003 -0.00028 0.00268 0.00240 -1.11472 D30 3.05471 0.00001 -0.00020 0.00238 0.00218 3.05689 D31 0.84642 -0.00001 -0.00001 -0.00086 -0.00087 0.84554 D32 -1.20315 -0.00001 -0.00002 -0.00100 -0.00102 -1.20417 D33 2.98877 -0.00001 -0.00006 -0.00085 -0.00091 2.98786 D34 2.99203 0.00001 0.00005 -0.00070 -0.00064 2.99138 D35 0.94246 0.00000 0.00004 -0.00084 -0.00079 0.94167 D36 -1.14880 0.00000 0.00000 -0.00069 -0.00069 -1.14949 D37 -1.26748 0.00001 0.00003 -0.00062 -0.00058 -1.26806 D38 2.96614 0.00000 0.00002 -0.00076 -0.00073 2.96541 D39 0.87488 0.00000 -0.00002 -0.00061 -0.00063 0.87425 D40 0.89847 0.00000 0.00006 0.00011 0.00017 0.89864 D41 3.06514 -0.00001 0.00013 -0.00031 -0.00018 3.06496 D42 -1.19854 0.00000 0.00017 -0.00023 -0.00006 -1.19860 D43 3.04778 0.00000 0.00001 0.00016 0.00017 3.04795 D44 -1.06874 -0.00001 0.00009 -0.00026 -0.00017 -1.06891 D45 0.95077 0.00000 0.00012 -0.00017 -0.00005 0.95072 D46 -1.22883 0.00000 0.00001 0.00024 0.00026 -1.22857 D47 0.93784 0.00000 0.00009 -0.00018 -0.00009 0.93775 D48 2.95734 0.00001 0.00012 -0.00009 0.00003 2.95737 D49 1.66835 -0.00001 -0.00005 -0.00063 -0.00068 1.66766 D50 -0.48673 0.00000 0.00001 -0.00066 -0.00065 -0.48738 D51 -2.52339 -0.00001 0.00000 -0.00068 -0.00069 -2.52407 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005564 0.001800 NO RMS Displacement 0.001728 0.001200 NO Predicted change in Energy=-3.061616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.814711 -2.261967 0.240882 2 6 0 2.331322 -1.345096 0.533682 3 1 0 2.370045 -1.317954 1.623239 4 1 0 3.350290 -1.384756 0.149777 5 6 0 1.610366 -0.118796 -0.019769 6 6 0 0.152928 -0.120670 0.467094 7 1 0 0.142882 -0.150603 1.560018 8 1 0 -0.308030 -1.055185 0.135627 9 6 0 -0.678707 1.057147 -0.023165 10 1 0 -0.548255 1.181997 -1.099267 11 1 0 -0.337866 1.983722 0.444288 12 6 0 -2.156926 0.931060 0.288175 13 1 0 -2.348850 0.710616 1.337444 14 1 0 -2.699032 1.827361 -0.010820 15 6 0 2.346931 1.152210 0.378135 16 1 0 2.304127 1.297966 1.457917 17 1 0 1.911900 2.022266 -0.111192 18 1 0 3.391838 1.087045 0.077007 19 8 0 1.645611 -0.143636 -1.447377 20 1 0 1.258910 -0.967651 -1.748481 21 8 0 -2.763415 -0.130697 -0.486786 22 8 0 -2.824713 -1.254152 0.168872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092369 0.000000 3 H 1.763652 1.090583 0.000000 4 H 1.770819 1.089610 1.770998 0.000000 5 C 2.168612 1.526400 2.171306 2.158410 0.000000 6 C 2.719898 2.499810 2.772322 3.452785 1.536608 7 H 2.998831 2.696191 2.515345 3.714751 2.156444 8 H 2.444061 2.684898 3.074756 3.673163 2.140378 9 C 4.159732 3.891160 4.200790 4.714405 2.573462 10 H 4.386399 4.164694 4.709380 4.831871 2.741718 11 H 4.764539 4.267737 4.429872 5.003586 2.903711 12 C 5.096229 5.038405 5.228185 5.975916 3.922947 13 H 5.232011 5.174553 5.144390 6.187191 4.266772 14 H 6.095887 5.972053 6.185361 6.851115 4.728479 15 C 3.458135 2.502193 2.766320 2.737713 1.521943 16 H 3.793919 2.800129 2.621967 3.162702 2.161498 17 H 4.299774 3.454114 3.791466 3.707407 2.164123 18 H 3.705410 2.692314 3.036266 2.473221 2.153384 19 O 2.714063 2.416257 3.366380 2.645223 1.428259 20 H 2.437567 2.549666 3.567328 2.855035 1.957683 21 O 5.102064 5.335960 5.675755 6.273377 4.398660 22 O 4.748171 5.169724 5.394883 6.176413 4.581980 6 7 8 9 10 6 C 0.000000 7 H 1.093381 0.000000 8 H 1.093468 1.746562 0.000000 9 C 1.522900 2.154098 2.150479 0.000000 10 H 2.154549 3.053734 2.566642 1.091146 0.000000 11 H 2.160986 2.455874 3.054687 1.092349 1.752024 12 C 2.544322 2.841953 2.717876 1.515902 2.139109 13 H 2.776228 2.645745 2.954211 2.181907 3.066253 14 H 3.486675 3.802151 3.747987 2.162196 2.495406 15 C 2.538066 2.819929 3.461245 3.053615 3.250492 16 H 2.760781 2.603796 3.756212 3.338996 3.832586 17 H 2.832061 3.262473 3.802594 2.765945 2.781134 18 H 3.478689 3.779790 4.275700 4.071888 4.113024 19 O 2.427721 3.361944 2.674610 2.978711 2.586800 20 H 2.617125 3.585980 2.452107 3.291031 2.882414 21 O 3.068395 3.554767 2.696477 2.443752 2.646740 22 O 3.200010 3.458284 2.524754 3.159798 3.567248 11 12 13 14 15 11 H 0.000000 12 C 2.107474 0.000000 13 H 2.542161 1.089218 0.000000 14 H 2.409704 1.089327 1.785375 0.000000 15 C 2.811391 4.510180 4.813069 5.105766 0.000000 16 H 2.911671 4.626435 4.691448 5.241092 1.090416 17 H 2.317648 4.231498 4.687534 4.616141 1.088894 18 H 3.853520 5.554971 5.889474 6.136324 1.089383 19 O 3.469615 4.315831 4.943754 4.982414 2.345967 20 H 4.008558 4.406927 5.035420 5.147511 3.193759 21 O 3.349769 1.447661 2.051216 2.016105 5.339436 22 O 4.091954 2.288083 2.335020 3.089306 5.707912 16 17 18 19 20 16 H 0.000000 17 H 1.772162 0.000000 18 H 1.770456 1.760759 0.000000 19 O 3.309470 2.558795 2.624430 0.000000 20 H 4.062818 3.470838 3.479018 0.958750 0.000000 21 O 5.612747 5.160901 6.299834 4.512473 4.297845 22 O 5.871962 5.766182 6.643429 4.881527 4.520432 21 22 21 O 0.000000 22 O 1.302228 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 1.819426 2.250755 -0.280767 2 6 0 2.333028 1.326613 -0.555440 3 1 0 2.374766 1.279629 -1.644211 4 1 0 3.351046 1.368986 -0.169312 5 6 0 1.605351 0.113508 0.017935 6 6 0 0.149339 0.112617 -0.473176 7 1 0 0.142557 0.122840 -1.566487 8 1 0 -0.308649 1.054868 -0.159997 9 6 0 -0.688631 -1.052697 0.035816 10 1 0 -0.561794 -1.158623 1.114377 11 1 0 -0.350335 -1.988970 -0.413824 12 6 0 -2.165408 -0.926139 -0.282105 13 1 0 -2.353392 -0.723897 -1.335745 14 1 0 -2.712122 -1.814641 0.031425 15 6 0 2.337722 -1.167517 -0.354782 16 1 0 2.297409 -1.332580 -1.431878 17 1 0 1.897645 -2.026783 0.148891 18 1 0 3.382024 -1.101248 -0.051802 19 8 0 1.636600 0.163992 1.444960 20 1 0 1.252493 0.994906 1.729995 21 8 0 -2.769665 0.151947 0.471768 22 8 0 -2.824370 1.263617 -0.204246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8950469 0.7988977 0.7354710 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 490.2816405976 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 = 490.2669714267 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000411 0.000040 -0.000078 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045900908 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015136 0.000020935 0.000008312 2 6 0.000027804 -0.000020149 0.000008661 3 1 -0.000000479 -0.000010476 -0.000020172 4 1 -0.000027950 -0.000009433 0.000014322 5 6 0.000002561 0.000003173 0.000074932 6 6 0.000007517 -0.000001002 -0.000018859 7 1 0.000004830 0.000004157 -0.000033783 8 1 0.000010941 0.000024022 0.000007891 9 6 -0.000011981 0.000006105 0.000003774 10 1 -0.000007111 -0.000005752 0.000036087 11 1 -0.000007412 -0.000020001 -0.000008332 12 6 0.000014842 0.000036901 0.000030652 13 1 0.000004248 0.000000275 -0.000047987 14 1 0.000013436 -0.000013192 0.000001943 15 6 -0.000014299 0.000025537 0.000007787 16 1 0.000004940 -0.000003305 -0.000028204 17 1 0.000010766 -0.000014047 0.000017116 18 1 -0.000030083 -0.000004678 0.000002379 19 8 -0.000015556 -0.000069092 -0.000064076 20 1 0.000006540 0.000053047 0.000003251 21 8 -0.000009560 0.000023353 -0.000010826 22 8 0.000000868 -0.000026379 0.000015134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074932 RMS 0.000023300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060729 RMS 0.000014967 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= -3.16D-07 DEPred=-3.06D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.44D-03 DXMaxT set to 3.28D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00280 0.00309 0.00340 0.00430 0.00477 Eigenvalues --- 0.00625 0.00876 0.03463 0.03514 0.04296 Eigenvalues --- 0.04753 0.04844 0.04996 0.05347 0.05513 Eigenvalues --- 0.05569 0.05583 0.05664 0.06029 0.06989 Eigenvalues --- 0.08519 0.08610 0.11530 0.12333 0.12416 Eigenvalues --- 0.13767 0.15836 0.15988 0.15998 0.16000 Eigenvalues --- 0.16010 0.16037 0.16435 0.16597 0.16903 Eigenvalues --- 0.22031 0.22107 0.23034 0.26738 0.27830 Eigenvalues --- 0.28717 0.29237 0.29693 0.31210 0.33889 Eigenvalues --- 0.33945 0.34008 0.34055 0.34192 0.34216 Eigenvalues --- 0.34243 0.34338 0.34350 0.34425 0.34474 Eigenvalues --- 0.36502 0.37579 0.40637 0.51497 0.55198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.45143754D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89238 0.11397 -0.02015 0.01268 0.00113 Iteration 1 RMS(Cart)= 0.00046126 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00003 -0.00001 -0.00006 -0.00007 2.06421 R2 2.06090 -0.00002 -0.00001 -0.00004 -0.00005 2.06086 R3 2.05907 -0.00003 -0.00001 -0.00005 -0.00006 2.05900 R4 2.88448 0.00002 -0.00003 0.00011 0.00008 2.88456 R5 2.90377 -0.00003 -0.00002 -0.00003 -0.00005 2.90371 R6 2.87605 -0.00001 -0.00002 0.00001 -0.00001 2.87604 R7 2.69902 0.00006 0.00006 -0.00001 0.00005 2.69907 R8 2.06619 -0.00003 -0.00001 -0.00008 -0.00008 2.06611 R9 2.06635 -0.00003 -0.00001 -0.00005 -0.00006 2.06629 R10 2.87786 -0.00001 -0.00001 -0.00002 -0.00003 2.87783 R11 2.06197 -0.00004 -0.00001 -0.00007 -0.00008 2.06189 R12 2.06424 -0.00002 -0.00001 -0.00005 -0.00006 2.06418 R13 2.86464 -0.00003 -0.00003 -0.00001 -0.00003 2.86461 R14 2.05832 -0.00005 -0.00002 -0.00009 -0.00011 2.05822 R15 2.05853 -0.00002 -0.00001 -0.00003 -0.00004 2.05849 R16 2.73568 0.00001 0.00007 -0.00012 -0.00006 2.73563 R17 2.06059 -0.00003 -0.00001 -0.00006 -0.00006 2.06052 R18 2.05771 -0.00002 -0.00001 -0.00004 -0.00005 2.05766 R19 2.05864 -0.00003 -0.00001 -0.00006 -0.00007 2.05857 R20 1.81178 -0.00005 -0.00001 -0.00005 -0.00006 1.81171 R21 2.46085 0.00003 -0.00001 0.00012 0.00012 2.46097 A1 1.88123 -0.00001 -0.00001 0.00000 -0.00002 1.88121 A2 1.89365 -0.00001 0.00001 -0.00005 -0.00005 1.89360 A3 1.93238 0.00000 0.00000 -0.00002 -0.00002 1.93236 A4 1.89621 -0.00001 0.00000 0.00000 0.00000 1.89621 A5 1.93801 0.00001 -0.00001 0.00005 0.00005 1.93806 A6 1.92111 0.00001 0.00002 0.00002 0.00004 1.92115 A7 1.90935 0.00001 0.00001 0.00003 0.00005 1.90940 A8 1.92575 0.00001 0.00001 0.00004 0.00005 1.92580 A9 1.91430 0.00000 -0.00002 0.00006 0.00003 1.91434 A10 1.95758 -0.00002 0.00001 -0.00013 -0.00012 1.95746 A11 1.91780 0.00000 0.00000 -0.00005 -0.00005 1.91775 A12 1.83787 0.00001 -0.00001 0.00004 0.00004 1.83791 A13 1.90229 -0.00001 -0.00001 -0.00007 -0.00009 1.90221 A14 1.88056 0.00000 0.00002 0.00000 0.00002 1.88058 A15 1.99875 0.00001 0.00001 0.00004 0.00005 1.99880 A16 1.85015 0.00000 0.00000 0.00002 0.00002 1.85017 A17 1.91553 -0.00001 -0.00003 -0.00002 -0.00005 1.91548 A18 1.91048 0.00000 0.00001 0.00003 0.00004 1.91052 A19 1.91845 -0.00001 0.00000 0.00000 0.00000 1.91845 A20 1.92610 -0.00001 -0.00001 -0.00002 -0.00003 1.92607 A21 1.98457 0.00003 0.00001 0.00008 0.00009 1.98466 A22 1.86259 0.00001 -0.00001 0.00003 0.00002 1.86262 A23 1.90567 -0.00001 0.00001 -0.00006 -0.00005 1.90563 A24 1.86182 -0.00001 0.00000 -0.00004 -0.00005 1.86177 A25 1.96764 0.00000 0.00004 -0.00006 -0.00003 1.96761 A26 1.93957 0.00000 0.00000 -0.00002 -0.00002 1.93955 A27 1.93862 0.00001 -0.00001 0.00005 0.00005 1.93867 A28 1.92117 0.00000 0.00002 0.00001 0.00003 1.92119 A29 1.86861 -0.00001 -0.00004 -0.00001 -0.00005 1.86856 A30 1.82146 0.00000 -0.00002 0.00004 0.00002 1.82148 A31 1.93000 0.00000 0.00000 0.00002 0.00002 1.93002 A32 1.93526 0.00001 0.00001 0.00003 0.00004 1.93530 A33 1.91982 -0.00001 -0.00001 -0.00006 -0.00007 1.91975 A34 1.89918 -0.00001 -0.00001 0.00001 0.00000 1.89918 A35 1.89586 0.00000 0.00001 -0.00001 0.00000 1.89586 A36 1.88261 0.00000 0.00000 0.00000 0.00001 1.88261 A37 1.89538 0.00002 -0.00002 0.00012 0.00010 1.89548 A38 1.96377 0.00000 0.00000 -0.00002 -0.00001 1.96376 D1 0.99261 0.00000 0.00008 0.00007 0.00015 0.99276 D2 -3.12900 -0.00001 0.00011 -0.00004 0.00007 -3.12893 D3 -1.11205 0.00000 0.00009 0.00007 0.00016 -1.11189 D4 -1.09649 0.00001 0.00011 0.00005 0.00016 -1.09633 D5 1.06509 0.00000 0.00013 -0.00006 0.00007 1.06516 D6 3.08203 0.00001 0.00011 0.00005 0.00017 3.08220 D7 3.08624 0.00000 0.00010 0.00000 0.00010 3.08635 D8 -1.03537 -0.00001 0.00013 -0.00011 0.00002 -1.03534 D9 0.98158 0.00000 0.00011 0.00000 0.00012 0.98169 D10 0.99159 0.00000 -0.00031 -0.00026 -0.00058 0.99101 D11 -1.00864 0.00000 -0.00032 -0.00025 -0.00057 -1.00921 D12 -3.13864 -0.00001 -0.00035 -0.00032 -0.00067 -3.13931 D13 -1.15115 0.00000 -0.00034 -0.00025 -0.00059 -1.15175 D14 3.13181 0.00000 -0.00035 -0.00024 -0.00059 3.13122 D15 1.00181 -0.00001 -0.00038 -0.00031 -0.00069 1.00112 D16 3.09412 0.00000 -0.00034 -0.00020 -0.00054 3.09358 D17 1.09389 0.00000 -0.00034 -0.00019 -0.00053 1.09336 D18 -1.03610 -0.00001 -0.00038 -0.00026 -0.00063 -1.03674 D19 -1.15410 0.00000 0.00010 0.00037 0.00047 -1.15363 D20 3.02082 0.00000 0.00010 0.00032 0.00042 3.02124 D21 0.93993 0.00000 0.00010 0.00034 0.00043 0.94037 D22 0.97934 0.00001 0.00013 0.00036 0.00048 0.97983 D23 -1.12892 0.00001 0.00013 0.00031 0.00044 -1.12849 D24 3.07337 0.00001 0.00013 0.00032 0.00045 3.07382 D25 3.06469 0.00000 0.00012 0.00026 0.00038 3.06507 D26 0.95642 0.00000 0.00013 0.00021 0.00034 0.95676 D27 -1.12446 0.00000 0.00013 0.00022 0.00035 -1.12411 D28 0.98482 0.00001 -0.00029 0.00146 0.00117 0.98599 D29 -1.11472 0.00000 -0.00029 0.00141 0.00112 -1.11360 D30 3.05689 0.00002 -0.00030 0.00156 0.00127 3.05815 D31 0.84554 0.00000 0.00011 -0.00010 0.00001 0.84555 D32 -1.20417 0.00001 0.00013 -0.00013 0.00000 -1.20417 D33 2.98786 0.00000 0.00013 -0.00012 0.00001 2.98787 D34 2.99138 0.00000 0.00008 -0.00018 -0.00011 2.99128 D35 0.94167 0.00000 0.00009 -0.00021 -0.00012 0.94155 D36 -1.14949 0.00000 0.00009 -0.00020 -0.00010 -1.14959 D37 -1.26806 0.00000 0.00007 -0.00016 -0.00009 -1.26815 D38 2.96541 0.00000 0.00009 -0.00019 -0.00010 2.96531 D39 0.87425 0.00000 0.00009 -0.00017 -0.00008 0.87417 D40 0.89864 0.00000 -0.00007 -0.00004 -0.00011 0.89853 D41 3.06496 0.00000 -0.00001 -0.00010 -0.00011 3.06485 D42 -1.19860 0.00000 -0.00004 -0.00002 -0.00006 -1.19866 D43 3.04795 0.00000 -0.00005 -0.00003 -0.00008 3.04787 D44 -1.06891 0.00000 0.00000 -0.00008 -0.00008 -1.06899 D45 0.95072 0.00000 -0.00002 -0.00001 -0.00003 0.95068 D46 -1.22857 0.00000 -0.00006 -0.00004 -0.00010 -1.22867 D47 0.93775 0.00000 -0.00001 -0.00009 -0.00010 0.93765 D48 2.95737 0.00000 -0.00003 -0.00002 -0.00005 2.95732 D49 1.66766 0.00000 0.00012 -0.00054 -0.00042 1.66724 D50 -0.48738 0.00000 0.00010 -0.00049 -0.00039 -0.48777 D51 -2.52407 0.00000 0.00011 -0.00051 -0.00040 -2.52448 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-6.132491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0896 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5264 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5366 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5219 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4283 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0935 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5229 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0911 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0923 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5159 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4477 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0904 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0894 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9588 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3022 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.7864 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4982 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7174 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6449 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.0401 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.0716 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3979 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.3373 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.6816 -DE/DX = 0.0 ! ! A10 A(6,5,15) 112.161 -DE/DX = 0.0 ! ! A11 A(6,5,19) 109.8819 -DE/DX = 0.0 ! ! A12 A(15,5,19) 105.3021 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.9934 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.7482 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.5199 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.0059 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7518 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.4622 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.919 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3575 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.7073 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7187 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1869 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.6744 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.7373 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1291 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.0749 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0748 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.0634 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.3619 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.5808 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.882 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.9976 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8147 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.625 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8655 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.597 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.5156 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 56.8724 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.2784 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -63.716 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -62.824 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 61.0252 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 176.5876 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 176.8287 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -59.3221 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 56.2403 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 56.8137 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -57.7908 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -179.8306 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -65.9563 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 179.4393 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 57.3995 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 177.2799 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 62.6754 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -59.3644 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -66.1249 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 173.0802 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 53.8542 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 56.1123 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -64.6826 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 176.0914 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 175.594 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 54.7991 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -64.4269 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 56.426 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -63.8685 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 175.1468 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 48.4461 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -68.994 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) 171.1915 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 171.3936 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 53.9535 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -65.861 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -72.6547 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 169.9053 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 50.0907 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 51.4882 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 175.6093 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -68.6746 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 174.6348 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -61.2441 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 54.472 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -70.3922 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 53.729 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 169.4451 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 95.5501 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -27.9248 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -144.6188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.814711 -2.261967 0.240882 2 6 0 2.331322 -1.345096 0.533682 3 1 0 2.370045 -1.317954 1.623239 4 1 0 3.350290 -1.384756 0.149777 5 6 0 1.610366 -0.118796 -0.019769 6 6 0 0.152928 -0.120670 0.467094 7 1 0 0.142882 -0.150603 1.560018 8 1 0 -0.308030 -1.055185 0.135627 9 6 0 -0.678707 1.057147 -0.023165 10 1 0 -0.548255 1.181997 -1.099267 11 1 0 -0.337866 1.983722 0.444288 12 6 0 -2.156926 0.931060 0.288175 13 1 0 -2.348850 0.710616 1.337444 14 1 0 -2.699032 1.827361 -0.010820 15 6 0 2.346931 1.152210 0.378135 16 1 0 2.304127 1.297966 1.457917 17 1 0 1.911900 2.022266 -0.111192 18 1 0 3.391838 1.087045 0.077007 19 8 0 1.645611 -0.143636 -1.447377 20 1 0 1.258910 -0.967651 -1.748481 21 8 0 -2.763415 -0.130697 -0.486786 22 8 0 -2.824713 -1.254152 0.168872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092369 0.000000 3 H 1.763652 1.090583 0.000000 4 H 1.770819 1.089610 1.770998 0.000000 5 C 2.168612 1.526400 2.171306 2.158410 0.000000 6 C 2.719898 2.499810 2.772322 3.452785 1.536608 7 H 2.998831 2.696191 2.515345 3.714751 2.156444 8 H 2.444061 2.684898 3.074756 3.673163 2.140378 9 C 4.159732 3.891160 4.200790 4.714405 2.573462 10 H 4.386399 4.164694 4.709380 4.831871 2.741718 11 H 4.764539 4.267737 4.429872 5.003586 2.903711 12 C 5.096229 5.038405 5.228185 5.975916 3.922947 13 H 5.232011 5.174553 5.144390 6.187191 4.266772 14 H 6.095887 5.972053 6.185361 6.851115 4.728479 15 C 3.458135 2.502193 2.766320 2.737713 1.521943 16 H 3.793919 2.800129 2.621967 3.162702 2.161498 17 H 4.299774 3.454114 3.791466 3.707407 2.164123 18 H 3.705410 2.692314 3.036266 2.473221 2.153384 19 O 2.714063 2.416257 3.366380 2.645223 1.428259 20 H 2.437567 2.549666 3.567328 2.855035 1.957683 21 O 5.102064 5.335960 5.675755 6.273377 4.398660 22 O 4.748171 5.169724 5.394883 6.176413 4.581980 6 7 8 9 10 6 C 0.000000 7 H 1.093381 0.000000 8 H 1.093468 1.746562 0.000000 9 C 1.522900 2.154098 2.150479 0.000000 10 H 2.154549 3.053734 2.566642 1.091146 0.000000 11 H 2.160986 2.455874 3.054687 1.092349 1.752024 12 C 2.544322 2.841953 2.717876 1.515902 2.139109 13 H 2.776228 2.645745 2.954211 2.181907 3.066253 14 H 3.486675 3.802151 3.747987 2.162196 2.495406 15 C 2.538066 2.819929 3.461245 3.053615 3.250492 16 H 2.760781 2.603796 3.756212 3.338996 3.832586 17 H 2.832061 3.262473 3.802594 2.765945 2.781134 18 H 3.478689 3.779790 4.275700 4.071888 4.113024 19 O 2.427721 3.361944 2.674610 2.978711 2.586800 20 H 2.617125 3.585980 2.452107 3.291031 2.882414 21 O 3.068395 3.554767 2.696477 2.443752 2.646740 22 O 3.200010 3.458284 2.524754 3.159798 3.567248 11 12 13 14 15 11 H 0.000000 12 C 2.107474 0.000000 13 H 2.542161 1.089218 0.000000 14 H 2.409704 1.089327 1.785375 0.000000 15 C 2.811391 4.510180 4.813069 5.105766 0.000000 16 H 2.911671 4.626435 4.691448 5.241092 1.090416 17 H 2.317648 4.231498 4.687534 4.616141 1.088894 18 H 3.853520 5.554971 5.889474 6.136324 1.089383 19 O 3.469615 4.315831 4.943754 4.982414 2.345967 20 H 4.008558 4.406927 5.035420 5.147511 3.193759 21 O 3.349769 1.447661 2.051216 2.016105 5.339436 22 O 4.091954 2.288083 2.335020 3.089306 5.707912 16 17 18 19 20 16 H 0.000000 17 H 1.772162 0.000000 18 H 1.770456 1.760759 0.000000 19 O 3.309470 2.558795 2.624430 0.000000 20 H 4.062818 3.470838 3.479018 0.958750 0.000000 21 O 5.612747 5.160901 6.299834 4.512473 4.297845 22 O 5.871962 5.766182 6.643429 4.881527 4.520432 21 22 21 O 0.000000 22 O 1.302228 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 1.819426 2.250755 -0.280767 2 6 0 2.333028 1.326613 -0.555440 3 1 0 2.374766 1.279629 -1.644211 4 1 0 3.351046 1.368986 -0.169312 5 6 0 1.605351 0.113508 0.017935 6 6 0 0.149339 0.112617 -0.473176 7 1 0 0.142557 0.122840 -1.566487 8 1 0 -0.308649 1.054868 -0.159997 9 6 0 -0.688631 -1.052697 0.035816 10 1 0 -0.561794 -1.158623 1.114377 11 1 0 -0.350335 -1.988970 -0.413824 12 6 0 -2.165408 -0.926139 -0.282105 13 1 0 -2.353392 -0.723897 -1.335745 14 1 0 -2.712122 -1.814641 0.031425 15 6 0 2.337722 -1.167517 -0.354782 16 1 0 2.297409 -1.332580 -1.431878 17 1 0 1.897645 -2.026783 0.148891 18 1 0 3.382024 -1.101248 -0.051802 19 8 0 1.636600 0.163992 1.444960 20 1 0 1.252493 0.994906 1.729995 21 8 0 -2.769665 0.151947 0.471768 22 8 0 -2.824370 1.263617 -0.204246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8950469 0.7988977 0.7354710 ********************************************************************** 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 -- -19.37415 -19.32129 -19.25231 -10.35234 -10.34939 Alpha occ. eigenvalues -- -10.29736 -10.28786 -10.27768 -10.27521 -1.30755 Alpha occ. eigenvalues -- -1.13076 -0.99019 -0.91209 -0.86493 -0.79709 Alpha occ. eigenvalues -- -0.78336 -0.71195 -0.67055 -0.62365 -0.61222 Alpha occ. eigenvalues -- -0.59033 -0.57438 -0.55881 -0.54619 -0.52212 Alpha occ. eigenvalues -- -0.50410 -0.49481 -0.47505 -0.47021 -0.45645 Alpha occ. eigenvalues -- -0.44900 -0.43086 -0.43019 -0.40519 -0.36832 Alpha occ. eigenvalues -- -0.36712 -0.35573 Alpha virt. eigenvalues -- 0.02761 0.03214 0.03875 0.04017 0.05079 Alpha virt. eigenvalues -- 0.05515 0.05608 0.05962 0.06468 0.07637 Alpha virt. eigenvalues -- 0.07883 0.08324 0.08776 0.10199 0.10795 Alpha virt. eigenvalues -- 0.11029 0.11540 0.11618 0.12000 0.12421 Alpha virt. eigenvalues -- 0.12727 0.13307 0.13573 0.14068 0.14507 Alpha virt. eigenvalues -- 0.14691 0.15012 0.15614 0.15794 0.16538 Alpha virt. eigenvalues -- 0.17172 0.17640 0.18163 0.18490 0.18877 Alpha virt. eigenvalues -- 0.19573 0.20236 0.20587 0.20755 0.22066 Alpha virt. eigenvalues -- 0.22371 0.22879 0.23313 0.23472 0.23621 Alpha virt. eigenvalues -- 0.24224 0.25110 0.25482 0.25750 0.26290 Alpha virt. eigenvalues -- 0.26349 0.27046 0.27580 0.27934 0.28616 Alpha virt. eigenvalues -- 0.28956 0.29334 0.29927 0.30340 0.31202 Alpha virt. eigenvalues -- 0.31395 0.31625 0.31724 0.32681 0.33519 Alpha virt. eigenvalues -- 0.34257 0.34405 0.34623 0.35044 0.35743 Alpha virt. eigenvalues -- 0.35838 0.36569 0.37219 0.37470 0.37629 Alpha virt. eigenvalues -- 0.38246 0.38439 0.39133 0.39239 0.39862 Alpha virt. eigenvalues -- 0.40190 0.40411 0.40916 0.41305 0.41610 Alpha virt. eigenvalues -- 0.42671 0.43027 0.43162 0.43477 0.44032 Alpha virt. eigenvalues -- 0.44485 0.45086 0.45507 0.45865 0.46291 Alpha virt. eigenvalues -- 0.46687 0.47282 0.48146 0.48283 0.49059 Alpha virt. eigenvalues -- 0.49311 0.49881 0.50090 0.50828 0.51542 Alpha virt. eigenvalues -- 0.51913 0.52132 0.52765 0.53082 0.53921 Alpha virt. eigenvalues -- 0.54305 0.54882 0.55233 0.55457 0.55982 Alpha virt. eigenvalues -- 0.56323 0.57225 0.57676 0.58422 0.58691 Alpha virt. eigenvalues -- 0.59016 0.60054 0.60245 0.60565 0.61526 Alpha virt. eigenvalues -- 0.61574 0.62395 0.62740 0.63481 0.64012 Alpha virt. eigenvalues -- 0.64298 0.64675 0.65276 0.67165 0.68374 Alpha virt. eigenvalues -- 0.69230 0.69890 0.70483 0.70834 0.71849 Alpha virt. eigenvalues -- 0.72540 0.73227 0.73718 0.74182 0.75503 Alpha virt. eigenvalues -- 0.75908 0.76481 0.76647 0.77475 0.77811 Alpha virt. eigenvalues -- 0.78645 0.79016 0.79737 0.80073 0.80703 Alpha virt. eigenvalues -- 0.81972 0.82287 0.82802 0.83435 0.83539 Alpha virt. eigenvalues -- 0.84175 0.84922 0.85546 0.86186 0.86994 Alpha virt. eigenvalues -- 0.87477 0.88223 0.88317 0.88932 0.89534 Alpha virt. eigenvalues -- 0.90529 0.90812 0.91511 0.92042 0.92565 Alpha virt. eigenvalues -- 0.92746 0.93323 0.94268 0.94597 0.95613 Alpha virt. eigenvalues -- 0.95940 0.96246 0.96592 0.96995 0.97758 Alpha virt. eigenvalues -- 0.98317 0.98937 0.99839 1.00055 1.00860 Alpha virt. eigenvalues -- 1.01345 1.02028 1.02479 1.03161 1.04128 Alpha virt. eigenvalues -- 1.04602 1.05091 1.05477 1.06342 1.06852 Alpha virt. eigenvalues -- 1.07666 1.08207 1.09339 1.10007 1.10239 Alpha virt. eigenvalues -- 1.11127 1.11621 1.11841 1.12444 1.12988 Alpha virt. eigenvalues -- 1.13328 1.14326 1.15236 1.16095 1.16399 Alpha virt. eigenvalues -- 1.16916 1.17374 1.18743 1.19372 1.19865 Alpha virt. eigenvalues -- 1.20405 1.20993 1.21684 1.22171 1.22355 Alpha virt. eigenvalues -- 1.23477 1.23695 1.25247 1.25484 1.26654 Alpha virt. eigenvalues -- 1.27224 1.28456 1.29624 1.29688 1.30805 Alpha virt. eigenvalues -- 1.31505 1.32538 1.33376 1.34831 1.35313 Alpha virt. eigenvalues -- 1.36033 1.36600 1.37694 1.38327 1.38520 Alpha virt. eigenvalues -- 1.38943 1.39631 1.40812 1.41268 1.42372 Alpha virt. eigenvalues -- 1.42591 1.43330 1.44102 1.45720 1.46408 Alpha virt. eigenvalues -- 1.47187 1.47490 1.49321 1.49678 1.50096 Alpha virt. eigenvalues -- 1.50372 1.51963 1.52658 1.52892 1.53060 Alpha virt. eigenvalues -- 1.53787 1.53919 1.55069 1.55743 1.56796 Alpha virt. eigenvalues -- 1.57968 1.58509 1.59006 1.59295 1.59699 Alpha virt. eigenvalues -- 1.60222 1.60846 1.61043 1.61746 1.62275 Alpha virt. eigenvalues -- 1.63151 1.63679 1.64457 1.65228 1.66003 Alpha virt. eigenvalues -- 1.66386 1.66718 1.67686 1.68314 1.69375 Alpha virt. eigenvalues -- 1.69943 1.70578 1.71117 1.71724 1.72737 Alpha virt. eigenvalues -- 1.72915 1.74285 1.74528 1.75839 1.76809 Alpha virt. eigenvalues -- 1.77378 1.78147 1.78556 1.78787 1.80163 Alpha virt. eigenvalues -- 1.80900 1.81727 1.82498 1.83781 1.84472 Alpha virt. eigenvalues -- 1.85100 1.86188 1.86907 1.87475 1.88577 Alpha virt. eigenvalues -- 1.88982 1.89394 1.91186 1.91464 1.92407 Alpha virt. eigenvalues -- 1.93709 1.94654 1.95166 1.95716 1.96143 Alpha virt. eigenvalues -- 1.97114 1.98758 1.99540 2.00567 2.01321 Alpha virt. eigenvalues -- 2.02226 2.02779 2.04342 2.05338 2.06095 Alpha virt. eigenvalues -- 2.06764 2.07141 2.07641 2.08726 2.09394 Alpha virt. eigenvalues -- 2.11250 2.12244 2.12993 2.13801 2.14972 Alpha virt. eigenvalues -- 2.15952 2.16820 2.17369 2.18127 2.18600 Alpha virt. eigenvalues -- 2.20441 2.21483 2.21952 2.23299 2.23687 Alpha virt. eigenvalues -- 2.24145 2.24981 2.25715 2.27282 2.27640 Alpha virt. eigenvalues -- 2.29390 2.31039 2.32499 2.33286 2.35499 Alpha virt. eigenvalues -- 2.35633 2.37870 2.39509 2.39889 2.40173 Alpha virt. eigenvalues -- 2.41967 2.43104 2.44929 2.45126 2.47128 Alpha virt. eigenvalues -- 2.47743 2.48575 2.50293 2.51137 2.53105 Alpha virt. eigenvalues -- 2.54498 2.56524 2.57856 2.58480 2.60836 Alpha virt. eigenvalues -- 2.62711 2.65245 2.66189 2.67958 2.69211 Alpha virt. eigenvalues -- 2.71093 2.73927 2.75548 2.77319 2.78210 Alpha virt. eigenvalues -- 2.80711 2.81919 2.84069 2.86498 2.89234 Alpha virt. eigenvalues -- 2.90372 2.92807 2.94274 2.95258 2.97472 Alpha virt. eigenvalues -- 2.98631 3.00006 3.01683 3.05121 3.07300 Alpha virt. eigenvalues -- 3.09667 3.09916 3.12840 3.17349 3.19736 Alpha virt. eigenvalues -- 3.20652 3.25444 3.27318 3.28217 3.29851 Alpha virt. eigenvalues -- 3.31169 3.31753 3.32756 3.34910 3.35659 Alpha virt. eigenvalues -- 3.36738 3.37370 3.39015 3.41005 3.41912 Alpha virt. eigenvalues -- 3.44163 3.44844 3.46216 3.46720 3.47837 Alpha virt. eigenvalues -- 3.48663 3.51206 3.52014 3.52696 3.53341 Alpha virt. eigenvalues -- 3.54407 3.56060 3.57858 3.57995 3.59202 Alpha virt. eigenvalues -- 3.60756 3.62397 3.62645 3.62842 3.64261 Alpha virt. eigenvalues -- 3.65023 3.66040 3.67528 3.68278 3.69375 Alpha virt. eigenvalues -- 3.70155 3.71772 3.72452 3.73431 3.75013 Alpha virt. eigenvalues -- 3.75223 3.76714 3.77393 3.78242 3.79053 Alpha virt. eigenvalues -- 3.80466 3.81652 3.81730 3.84457 3.85067 Alpha virt. eigenvalues -- 3.85773 3.87547 3.88589 3.89363 3.90936 Alpha virt. eigenvalues -- 3.92535 3.93472 3.94438 3.95286 3.96198 Alpha virt. eigenvalues -- 3.96856 3.97994 3.99626 4.01338 4.03486 Alpha virt. eigenvalues -- 4.03909 4.05371 4.06663 4.07460 4.08242 Alpha virt. eigenvalues -- 4.08644 4.10048 4.11000 4.12951 4.13974 Alpha virt. eigenvalues -- 4.14217 4.16729 4.17253 4.17924 4.19194 Alpha virt. eigenvalues -- 4.20429 4.21851 4.24037 4.25784 4.26912 Alpha virt. eigenvalues -- 4.27592 4.29697 4.30382 4.32901 4.35385 Alpha virt. eigenvalues -- 4.35988 4.38196 4.39832 4.40562 4.41233 Alpha virt. eigenvalues -- 4.41263 4.42703 4.43685 4.44018 4.47671 Alpha virt. eigenvalues -- 4.48111 4.49839 4.50676 4.51790 4.53368 Alpha virt. eigenvalues -- 4.54696 4.56884 4.57300 4.58318 4.59327 Alpha virt. eigenvalues -- 4.61822 4.62646 4.63947 4.64248 4.65295 Alpha virt. eigenvalues -- 4.67958 4.68391 4.70075 4.71653 4.73237 Alpha virt. eigenvalues -- 4.75246 4.76328 4.77080 4.79736 4.82095 Alpha virt. eigenvalues -- 4.84122 4.85705 4.86855 4.87814 4.88066 Alpha virt. eigenvalues -- 4.88826 4.89857 4.92847 4.94416 4.95670 Alpha virt. eigenvalues -- 4.97058 4.99927 5.01131 5.02156 5.04784 Alpha virt. eigenvalues -- 5.05348 5.06349 5.08479 5.08712 5.09416 Alpha virt. eigenvalues -- 5.11010 5.12393 5.14426 5.15688 5.16960 Alpha virt. eigenvalues -- 5.17274 5.19200 5.21271 5.21569 5.23426 Alpha virt. eigenvalues -- 5.24732 5.26057 5.27695 5.28406 5.31714 Alpha virt. eigenvalues -- 5.32420 5.33565 5.34453 5.36868 5.38891 Alpha virt. eigenvalues -- 5.39125 5.41109 5.42640 5.43715 5.45243 Alpha virt. eigenvalues -- 5.46980 5.50270 5.51200 5.53722 5.55075 Alpha virt. eigenvalues -- 5.56577 5.59771 5.61132 5.63636 5.64970 Alpha virt. eigenvalues -- 5.67913 5.68457 5.69961 5.75737 5.78349 Alpha virt. eigenvalues -- 5.82362 5.84468 5.88143 5.89033 5.89925 Alpha virt. eigenvalues -- 5.91210 5.92214 5.94856 5.95697 5.97882 Alpha virt. eigenvalues -- 6.01591 6.03297 6.05528 6.06993 6.09849 Alpha virt. eigenvalues -- 6.13907 6.15897 6.18224 6.19159 6.24947 Alpha virt. eigenvalues -- 6.31900 6.32846 6.39440 6.44337 6.49292 Alpha virt. eigenvalues -- 6.53864 6.54099 6.58131 6.58266 6.59649 Alpha virt. eigenvalues -- 6.60320 6.63476 6.64781 6.68755 6.69849 Alpha virt. eigenvalues -- 6.72168 6.73985 6.79519 6.80784 6.81200 Alpha virt. eigenvalues -- 6.83632 6.88412 6.93337 6.98150 7.06471 Alpha virt. eigenvalues -- 7.07239 7.13014 7.16049 7.19808 7.21374 Alpha virt. eigenvalues -- 7.23927 7.26364 7.34884 7.37548 7.46263 Alpha virt. eigenvalues -- 7.56001 7.67131 7.78352 7.87267 7.96414 Alpha virt. eigenvalues -- 8.26094 8.31695 13.41730 14.74727 16.82231 Alpha virt. eigenvalues -- 17.35985 17.74816 17.80666 18.11862 18.48418 Alpha virt. eigenvalues -- 19.38775 Beta occ. eigenvalues -- -19.36506 -19.30459 -19.25231 -10.35263 -10.34936 Beta occ. eigenvalues -- -10.29703 -10.28784 -10.27768 -10.27521 -1.27909 Beta occ. eigenvalues -- -1.13075 -0.96200 -0.90822 -0.85838 -0.79707 Beta occ. eigenvalues -- -0.77659 -0.70708 -0.67038 -0.60482 -0.60230 Beta occ. eigenvalues -- -0.57094 -0.56732 -0.55643 -0.52780 -0.51748 Beta occ. eigenvalues -- -0.50044 -0.48180 -0.47233 -0.45961 -0.44911 Beta occ. eigenvalues -- -0.44561 -0.42904 -0.42630 -0.40415 -0.36210 Beta occ. eigenvalues -- -0.34834 Beta virt. eigenvalues -- -0.03069 0.02810 0.03249 0.03899 0.04027 Beta virt. eigenvalues -- 0.05091 0.05548 0.05640 0.05981 0.06500 Beta virt. eigenvalues -- 0.07716 0.07892 0.08333 0.08794 0.10216 Beta virt. eigenvalues -- 0.10813 0.11057 0.11595 0.11662 0.12020 Beta virt. eigenvalues -- 0.12442 0.12792 0.13305 0.13616 0.14201 Beta virt. eigenvalues -- 0.14534 0.14790 0.15136 0.15697 0.15880 Beta virt. eigenvalues -- 0.16582 0.17226 0.17657 0.18267 0.18533 Beta virt. eigenvalues -- 0.18877 0.19662 0.20330 0.20687 0.21025 Beta virt. eigenvalues -- 0.22134 0.22567 0.23009 0.23369 0.23571 Beta virt. eigenvalues -- 0.23754 0.24260 0.25173 0.25580 0.25893 Beta virt. eigenvalues -- 0.26351 0.26718 0.27122 0.27573 0.28008 Beta virt. eigenvalues -- 0.28657 0.28975 0.29370 0.30011 0.30398 Beta virt. eigenvalues -- 0.31385 0.31428 0.31699 0.31857 0.32761 Beta virt. eigenvalues -- 0.33584 0.34329 0.34415 0.34647 0.35125 Beta virt. eigenvalues -- 0.35849 0.35867 0.36595 0.37260 0.37510 Beta virt. eigenvalues -- 0.37666 0.38258 0.38449 0.39147 0.39274 Beta virt. eigenvalues -- 0.39997 0.40207 0.40429 0.40921 0.41373 Beta virt. eigenvalues -- 0.41624 0.42764 0.43033 0.43180 0.43492 Beta virt. eigenvalues -- 0.44041 0.44490 0.45109 0.45544 0.45881 Beta virt. eigenvalues -- 0.46323 0.46724 0.47351 0.48165 0.48326 Beta virt. eigenvalues -- 0.49109 0.49329 0.49891 0.50117 0.50899 Beta virt. eigenvalues -- 0.51578 0.51918 0.52159 0.52843 0.53111 Beta virt. eigenvalues -- 0.53965 0.54375 0.54940 0.55240 0.55493 Beta virt. eigenvalues -- 0.55994 0.56341 0.57238 0.57738 0.58596 Beta virt. eigenvalues -- 0.58715 0.59038 0.60116 0.60297 0.60617 Beta virt. eigenvalues -- 0.61557 0.61622 0.62413 0.62762 0.63535 Beta virt. eigenvalues -- 0.64066 0.64349 0.64707 0.65390 0.67272 Beta virt. eigenvalues -- 0.68470 0.69273 0.69929 0.70497 0.70880 Beta virt. eigenvalues -- 0.71864 0.72563 0.73256 0.73789 0.74260 Beta virt. eigenvalues -- 0.75548 0.75996 0.76509 0.76750 0.77517 Beta virt. eigenvalues -- 0.77829 0.78735 0.79102 0.79803 0.80116 Beta virt. eigenvalues -- 0.80771 0.82013 0.82453 0.82901 0.83508 Beta virt. eigenvalues -- 0.83664 0.84210 0.85045 0.85612 0.86252 Beta virt. eigenvalues -- 0.87044 0.87506 0.88293 0.88422 0.89011 Beta virt. eigenvalues -- 0.89629 0.90575 0.90891 0.91541 0.92096 Beta virt. eigenvalues -- 0.92603 0.92825 0.93391 0.94322 0.94833 Beta virt. eigenvalues -- 0.95665 0.95979 0.96306 0.96687 0.97073 Beta virt. eigenvalues -- 0.97831 0.98436 0.98991 1.00045 1.00078 Beta virt. eigenvalues -- 1.01045 1.01444 1.02078 1.02560 1.03243 Beta virt. eigenvalues -- 1.04206 1.04732 1.05190 1.05557 1.06467 Beta virt. eigenvalues -- 1.06970 1.07811 1.08255 1.09376 1.10032 Beta virt. eigenvalues -- 1.10433 1.11179 1.11731 1.11898 1.12512 Beta virt. eigenvalues -- 1.13023 1.13427 1.14350 1.15290 1.16148 Beta virt. eigenvalues -- 1.16468 1.16957 1.17400 1.18780 1.19397 Beta virt. eigenvalues -- 1.19875 1.20430 1.21037 1.21726 1.22193 Beta virt. eigenvalues -- 1.22378 1.23494 1.23836 1.25316 1.25514 Beta virt. eigenvalues -- 1.26738 1.27270 1.28605 1.29711 1.29733 Beta virt. eigenvalues -- 1.30832 1.31577 1.32569 1.33417 1.34877 Beta virt. eigenvalues -- 1.35327 1.36167 1.36774 1.37772 1.38355 Beta virt. eigenvalues -- 1.38571 1.39030 1.39669 1.40888 1.41297 Beta virt. eigenvalues -- 1.42415 1.42653 1.43419 1.44131 1.45772 Beta virt. eigenvalues -- 1.46433 1.47193 1.47545 1.49371 1.49710 Beta virt. eigenvalues -- 1.50198 1.50411 1.52073 1.52761 1.52939 Beta virt. eigenvalues -- 1.53086 1.53857 1.54090 1.55118 1.55940 Beta virt. eigenvalues -- 1.56834 1.57988 1.58561 1.59034 1.59374 Beta virt. eigenvalues -- 1.59752 1.60335 1.60971 1.61124 1.61821 Beta virt. eigenvalues -- 1.62335 1.63185 1.63720 1.64538 1.65310 Beta virt. eigenvalues -- 1.66062 1.66434 1.66746 1.67770 1.68422 Beta virt. eigenvalues -- 1.69453 1.69972 1.70638 1.71237 1.71749 Beta virt. eigenvalues -- 1.72802 1.72984 1.74343 1.74571 1.75876 Beta virt. eigenvalues -- 1.76862 1.77416 1.78188 1.78670 1.78828 Beta virt. eigenvalues -- 1.80205 1.80935 1.81782 1.82591 1.83914 Beta virt. eigenvalues -- 1.84539 1.85163 1.86363 1.86954 1.87600 Beta virt. eigenvalues -- 1.88632 1.89048 1.89438 1.91211 1.91494 Beta virt. eigenvalues -- 1.92555 1.93727 1.94770 1.95226 1.95805 Beta virt. eigenvalues -- 1.96326 1.97433 1.98936 1.99707 2.00713 Beta virt. eigenvalues -- 2.01544 2.02359 2.02871 2.04460 2.05426 Beta virt. eigenvalues -- 2.06297 2.06818 2.07260 2.07945 2.09051 Beta virt. eigenvalues -- 2.09657 2.11659 2.12483 2.13106 2.14214 Beta virt. eigenvalues -- 2.15467 2.16072 2.17282 2.17730 2.18227 Beta virt. eigenvalues -- 2.19033 2.20725 2.21694 2.22127 2.23520 Beta virt. eigenvalues -- 2.23995 2.24318 2.25310 2.25911 2.27859 Beta virt. eigenvalues -- 2.28234 2.29520 2.31310 2.32660 2.33457 Beta virt. eigenvalues -- 2.35864 2.36152 2.38154 2.39833 2.40000 Beta virt. eigenvalues -- 2.40392 2.42143 2.43427 2.45210 2.45508 Beta virt. eigenvalues -- 2.47281 2.48072 2.48853 2.50583 2.51740 Beta virt. eigenvalues -- 2.53248 2.54704 2.56929 2.58061 2.58755 Beta virt. eigenvalues -- 2.61031 2.62864 2.65364 2.66397 2.68091 Beta virt. eigenvalues -- 2.69606 2.71215 2.74172 2.75963 2.77766 Beta virt. eigenvalues -- 2.78377 2.81068 2.82009 2.84551 2.86839 Beta virt. eigenvalues -- 2.89458 2.90477 2.93015 2.94346 2.95708 Beta virt. eigenvalues -- 2.97791 2.98672 3.00437 3.01913 3.05353 Beta virt. eigenvalues -- 3.07367 3.09703 3.09985 3.12909 3.17761 Beta virt. eigenvalues -- 3.20057 3.20901 3.25507 3.27402 3.29067 Beta virt. eigenvalues -- 3.29916 3.31328 3.31912 3.33343 3.35222 Beta virt. eigenvalues -- 3.36233 3.36780 3.37603 3.39165 3.41044 Beta virt. eigenvalues -- 3.41972 3.44219 3.44957 3.46255 3.46868 Beta virt. eigenvalues -- 3.47864 3.48695 3.51253 3.52110 3.52746 Beta virt. eigenvalues -- 3.53398 3.54439 3.56090 3.57909 3.58014 Beta virt. eigenvalues -- 3.59243 3.60790 3.62413 3.62709 3.62921 Beta virt. eigenvalues -- 3.64277 3.65067 3.66123 3.67558 3.68299 Beta virt. eigenvalues -- 3.69443 3.70207 3.71808 3.72500 3.73456 Beta virt. eigenvalues -- 3.75038 3.75255 3.76734 3.77455 3.78328 Beta virt. eigenvalues -- 3.79105 3.80536 3.81688 3.81749 3.84492 Beta virt. eigenvalues -- 3.85164 3.85858 3.87583 3.88639 3.89472 Beta virt. eigenvalues -- 3.90966 3.92586 3.93504 3.94462 3.95304 Beta virt. eigenvalues -- 3.96259 3.96905 3.98041 3.99681 4.01436 Beta virt. eigenvalues -- 4.03640 4.04043 4.05434 4.06731 4.07549 Beta virt. eigenvalues -- 4.08353 4.08736 4.10094 4.11082 4.13060 Beta virt. eigenvalues -- 4.14059 4.14307 4.16784 4.17324 4.18048 Beta virt. eigenvalues -- 4.19451 4.20498 4.22110 4.24089 4.25833 Beta virt. eigenvalues -- 4.27004 4.27896 4.29816 4.30430 4.33167 Beta virt. eigenvalues -- 4.35522 4.36089 4.38272 4.39892 4.40775 Beta virt. eigenvalues -- 4.41288 4.41361 4.43303 4.43983 4.44719 Beta virt. eigenvalues -- 4.47764 4.48350 4.50187 4.51174 4.51919 Beta virt. eigenvalues -- 4.53702 4.55060 4.56976 4.57444 4.58757 Beta virt. eigenvalues -- 4.59694 4.62065 4.62810 4.64007 4.64681 Beta virt. eigenvalues -- 4.65492 4.67992 4.68492 4.70166 4.72556 Beta virt. eigenvalues -- 4.73280 4.75292 4.76411 4.77442 4.79860 Beta virt. eigenvalues -- 4.82225 4.84628 4.85810 4.86888 4.87895 Beta virt. eigenvalues -- 4.88248 4.88869 4.89888 4.92962 4.94497 Beta virt. eigenvalues -- 4.95713 4.97126 5.00015 5.01218 5.02238 Beta virt. eigenvalues -- 5.04939 5.05488 5.06493 5.08547 5.08821 Beta virt. eigenvalues -- 5.09488 5.11150 5.12433 5.14480 5.15775 Beta virt. eigenvalues -- 5.17001 5.17287 5.19278 5.21370 5.21599 Beta virt. eigenvalues -- 5.23492 5.24803 5.26121 5.27728 5.28460 Beta virt. eigenvalues -- 5.31763 5.32461 5.33598 5.34483 5.36905 Beta virt. eigenvalues -- 5.38938 5.39201 5.41185 5.42669 5.43741 Beta virt. eigenvalues -- 5.45284 5.47015 5.50296 5.51247 5.53781 Beta virt. eigenvalues -- 5.55113 5.56700 5.59874 5.61143 5.63721 Beta virt. eigenvalues -- 5.65230 5.67998 5.68566 5.70456 5.75836 Beta virt. eigenvalues -- 5.78463 5.82477 5.84578 5.88583 5.89922 Beta virt. eigenvalues -- 5.90436 5.91657 5.92382 5.94910 5.96349 Beta virt. eigenvalues -- 5.98188 6.01771 6.03349 6.06337 6.07149 Beta virt. eigenvalues -- 6.09960 6.14568 6.16270 6.19360 6.20813 Beta virt. eigenvalues -- 6.28546 6.33134 6.35079 6.40246 6.46265 Beta virt. eigenvalues -- 6.49552 6.54775 6.56662 6.58449 6.58863 Beta virt. eigenvalues -- 6.60503 6.61373 6.63588 6.66240 6.69075 Beta virt. eigenvalues -- 6.71225 6.72580 6.74377 6.81113 6.83611 Beta virt. eigenvalues -- 6.84836 6.86817 6.89982 6.96410 7.01343 Beta virt. eigenvalues -- 7.06501 7.07290 7.17213 7.18189 7.20057 Beta virt. eigenvalues -- 7.22651 7.25606 7.27348 7.36469 7.37599 Beta virt. eigenvalues -- 7.49223 7.56100 7.67146 7.79287 7.88616 Beta virt. eigenvalues -- 7.96423 8.27135 8.31696 13.44501 14.76248 Beta virt. eigenvalues -- 16.82234 17.35994 17.74823 17.80674 18.11873 Beta virt. eigenvalues -- 18.48430 19.38778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364436 0.460471 0.021230 0.001014 -0.041148 -0.028787 2 C 0.460471 6.957544 0.452155 0.432521 -0.312655 -0.032907 3 H 0.021230 0.452155 0.356250 -0.002768 -0.024551 -0.024121 4 H 0.001014 0.432521 -0.002768 0.391082 -0.001749 -0.000406 5 C -0.041148 -0.312655 -0.024551 -0.001749 5.982565 -0.187619 6 C -0.028787 -0.032907 -0.024121 -0.000406 -0.187619 6.380014 7 H -0.011373 -0.039251 -0.027834 -0.000893 -0.064640 0.197392 8 H -0.030479 -0.115447 -0.002392 -0.006276 -0.187002 0.354553 9 C 0.003334 -0.013669 0.003728 -0.001036 0.091802 -0.010532 10 H 0.000886 0.006731 0.000818 -0.000073 0.028558 -0.026270 11 H 0.000411 0.003281 0.002041 -0.000180 0.007502 -0.043859 12 C 0.002758 -0.002985 -0.000080 -0.000486 -0.092130 0.005549 13 H -0.000123 0.000986 0.000497 -0.000070 0.002902 -0.023394 14 H -0.000107 0.000931 -0.000077 0.000055 -0.012167 0.013803 15 C -0.003323 -0.157820 -0.011726 -0.043499 -0.701807 -0.062626 16 H -0.003931 -0.041736 -0.002678 -0.000939 -0.073947 -0.003883 17 H 0.001259 0.019321 0.001880 -0.005057 -0.054563 -0.058414 18 H -0.001089 -0.042174 -0.005584 -0.008564 -0.103382 0.024613 19 O 0.001832 0.018456 -0.005278 -0.015354 -0.640889 0.125883 20 H 0.004418 0.000736 -0.003270 0.009946 0.045205 -0.000226 21 O 0.000630 -0.003143 -0.000136 -0.000114 0.008896 0.060830 22 O -0.001218 0.000295 0.000008 0.000294 -0.014446 0.076347 7 8 9 10 11 12 1 H -0.011373 -0.030479 0.003334 0.000886 0.000411 0.002758 2 C -0.039251 -0.115447 -0.013669 0.006731 0.003281 -0.002985 3 H -0.027834 -0.002392 0.003728 0.000818 0.002041 -0.000080 4 H -0.000893 -0.006276 -0.001036 -0.000073 -0.000180 -0.000486 5 C -0.064640 -0.187002 0.091802 0.028558 0.007502 -0.092130 6 C 0.197392 0.354553 -0.010532 -0.026270 -0.043859 0.005549 7 H 0.780481 0.042087 -0.092527 0.001907 -0.038609 -0.029001 8 H 0.042087 0.574328 -0.093690 -0.019398 -0.004177 0.022283 9 C -0.092527 -0.093690 5.941417 0.391756 0.466690 -0.187746 10 H 0.001907 -0.019398 0.391756 0.445062 -0.008009 -0.048774 11 H -0.038609 -0.004177 0.466690 -0.008009 0.469275 -0.035939 12 C -0.029001 0.022283 -0.187746 -0.048774 -0.035939 6.059309 13 H -0.005804 0.004504 0.011456 0.019073 0.000842 0.353684 14 H 0.005003 0.009603 -0.074147 -0.037760 -0.027659 0.388084 15 C 0.005170 0.060582 -0.040842 -0.017941 -0.021495 -0.008524 16 H -0.005284 0.008430 -0.001169 -0.001926 -0.000148 -0.000051 17 H 0.003586 0.000681 0.005651 -0.000976 -0.003999 -0.006834 18 H 0.003535 0.003958 -0.001464 -0.000997 0.000183 -0.000051 19 O 0.010568 0.035297 0.007845 -0.013356 0.013668 0.003564 20 H -0.001445 -0.000942 0.005984 -0.000964 -0.000624 0.005023 21 O -0.008438 -0.047547 0.045834 -0.004603 0.012882 -0.094077 22 O -0.020028 -0.049459 -0.035172 -0.000208 -0.006325 -0.007290 13 14 15 16 17 18 1 H -0.000123 -0.000107 -0.003323 -0.003931 0.001259 -0.001089 2 C 0.000986 0.000931 -0.157820 -0.041736 0.019321 -0.042174 3 H 0.000497 -0.000077 -0.011726 -0.002678 0.001880 -0.005584 4 H -0.000070 0.000055 -0.043499 -0.000939 -0.005057 -0.008564 5 C 0.002902 -0.012167 -0.701807 -0.073947 -0.054563 -0.103382 6 C -0.023394 0.013803 -0.062626 -0.003883 -0.058414 0.024613 7 H -0.005804 0.005003 0.005170 -0.005284 0.003586 0.003535 8 H 0.004504 0.009603 0.060582 0.008430 0.000681 0.003958 9 C 0.011456 -0.074147 -0.040842 -0.001169 0.005651 -0.001464 10 H 0.019073 -0.037760 -0.017941 -0.001926 -0.000976 -0.000997 11 H 0.000842 -0.027659 -0.021495 -0.000148 -0.003999 0.000183 12 C 0.353684 0.388084 -0.008524 -0.000051 -0.006834 -0.000051 13 H 0.439346 -0.078523 0.000399 0.000385 0.000362 -0.000277 14 H -0.078523 0.511873 0.001321 -0.000281 0.000054 -0.000020 15 C 0.000399 0.001321 6.985515 0.441992 0.406652 0.518821 16 H 0.000385 -0.000281 0.441992 0.372699 -0.012339 0.014289 17 H 0.000362 0.000054 0.406652 -0.012339 0.411074 -0.015556 18 H -0.000277 -0.000020 0.518821 0.014289 -0.015556 0.400603 19 O 0.000353 -0.000154 0.049544 0.002024 0.043341 -0.003923 20 H 0.000225 0.000309 -0.027833 0.000796 -0.008255 0.000807 21 O -0.081348 0.068532 -0.001187 0.000230 -0.000806 -0.000019 22 O -0.001185 0.002626 -0.001266 0.000064 0.000184 -0.000206 19 20 21 22 1 H 0.001832 0.004418 0.000630 -0.001218 2 C 0.018456 0.000736 -0.003143 0.000295 3 H -0.005278 -0.003270 -0.000136 0.000008 4 H -0.015354 0.009946 -0.000114 0.000294 5 C -0.640889 0.045205 0.008896 -0.014446 6 C 0.125883 -0.000226 0.060830 0.076347 7 H 0.010568 -0.001445 -0.008438 -0.020028 8 H 0.035297 -0.000942 -0.047547 -0.049459 9 C 0.007845 0.005984 0.045834 -0.035172 10 H -0.013356 -0.000964 -0.004603 -0.000208 11 H 0.013668 -0.000624 0.012882 -0.006325 12 C 0.003564 0.005023 -0.094077 -0.007290 13 H 0.000353 0.000225 -0.081348 -0.001185 14 H -0.000154 0.000309 0.068532 0.002626 15 C 0.049544 -0.027833 -0.001187 -0.001266 16 H 0.002024 0.000796 0.000230 0.000064 17 H 0.043341 -0.008255 -0.000806 0.000184 18 H -0.003923 0.000807 -0.000019 -0.000206 19 O 9.145134 0.115757 -0.000747 0.000628 20 H 0.115757 0.731267 -0.001214 -0.000079 21 O -0.000747 -0.001214 8.536117 -0.292623 22 O 0.000628 -0.000079 -0.292623 8.680097 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000093 -0.000297 -0.000253 -0.000095 0.000380 -0.001329 2 C -0.000297 0.001062 0.000247 0.000101 -0.003035 0.003107 3 H -0.000253 0.000247 -0.000197 -0.000149 0.000710 -0.000003 4 H -0.000095 0.000101 -0.000149 -0.000247 0.000285 -0.000451 5 C 0.000380 -0.003035 0.000710 0.000285 0.021845 -0.006656 6 C -0.001329 0.003107 -0.000003 -0.000451 -0.006656 -0.010366 7 H 0.001606 -0.000011 0.000541 -0.000024 -0.001998 0.007918 8 H 0.000250 -0.001601 0.000082 0.000108 0.002461 0.004612 9 C 0.000708 -0.000456 0.000289 0.000040 0.009437 -0.000525 10 H 0.000266 -0.000512 -0.000037 -0.000067 0.002768 -0.005522 11 H 0.000046 -0.000996 -0.000015 -0.000075 0.004654 -0.009888 12 C 0.000214 -0.000563 0.000088 -0.000038 0.002094 -0.007430 13 H 0.000038 0.000265 -0.000007 0.000012 -0.000536 0.002804 14 H 0.000031 0.000199 -0.000011 0.000019 -0.001858 0.004217 15 C -0.000804 0.000394 -0.000899 0.000423 -0.017850 0.011952 16 H -0.000116 -0.000133 -0.000309 0.000024 0.000058 -0.000615 17 H -0.000010 0.000245 0.000044 0.000101 -0.004833 0.005032 18 H -0.000044 0.000032 -0.000187 -0.000094 -0.000328 -0.000390 19 O -0.000299 0.001237 -0.000062 0.000090 -0.003975 0.001293 20 H 0.000240 -0.000560 0.000037 0.000099 0.000944 0.001213 21 O 0.000123 -0.000895 0.000011 -0.000066 0.002992 -0.009659 22 O -0.000731 0.001765 0.000026 0.000097 -0.003351 0.009994 7 8 9 10 11 12 1 H 0.001606 0.000250 0.000708 0.000266 0.000046 0.000214 2 C -0.000011 -0.001601 -0.000456 -0.000512 -0.000996 -0.000563 3 H 0.000541 0.000082 0.000289 -0.000037 -0.000015 0.000088 4 H -0.000024 0.000108 0.000040 -0.000067 -0.000075 -0.000038 5 C -0.001998 0.002461 0.009437 0.002768 0.004654 0.002094 6 C 0.007918 0.004612 -0.000525 -0.005522 -0.009888 -0.007430 7 H 0.006335 -0.006992 -0.008549 0.004662 0.001914 0.005460 8 H -0.006992 0.007381 -0.010704 0.004155 0.002795 0.006250 9 C -0.008549 -0.010704 0.057188 -0.019002 -0.010059 -0.004389 10 H 0.004662 0.004155 -0.019002 0.010433 0.012927 0.003945 11 H 0.001914 0.002795 -0.010059 0.012927 0.017729 -0.000137 12 C 0.005460 0.006250 -0.004389 0.003945 -0.000137 0.009093 13 H -0.002618 -0.003084 0.006853 -0.003475 0.001147 0.000293 14 H -0.002018 -0.003546 0.006448 -0.007502 -0.009439 -0.016017 15 C -0.006362 -0.000274 -0.005346 -0.003391 -0.004574 -0.002711 16 H 0.000413 0.000408 -0.000223 -0.000321 0.000096 0.000033 17 H -0.001507 -0.000410 -0.000349 -0.001855 -0.002567 -0.000860 18 H 0.000225 0.000011 -0.000357 -0.000071 -0.000222 0.000068 19 O 0.000295 -0.000102 -0.001066 -0.001646 -0.001177 -0.000415 20 H -0.000678 -0.000227 -0.000333 0.000127 0.000167 0.000056 21 O 0.003545 0.012487 -0.013972 0.012386 0.003586 -0.027225 22 O -0.001010 -0.014274 0.009245 -0.005657 -0.001926 0.014361 13 14 15 16 17 18 1 H 0.000038 0.000031 -0.000804 -0.000116 -0.000010 -0.000044 2 C 0.000265 0.000199 0.000394 -0.000133 0.000245 0.000032 3 H -0.000007 -0.000011 -0.000899 -0.000309 0.000044 -0.000187 4 H 0.000012 0.000019 0.000423 0.000024 0.000101 -0.000094 5 C -0.000536 -0.001858 -0.017850 0.000058 -0.004833 -0.000328 6 C 0.002804 0.004217 0.011952 -0.000615 0.005032 -0.000390 7 H -0.002618 -0.002018 -0.006362 0.000413 -0.001507 0.000225 8 H -0.003084 -0.003546 -0.000274 0.000408 -0.000410 0.000011 9 C 0.006853 0.006448 -0.005346 -0.000223 -0.000349 -0.000357 10 H -0.003475 -0.007502 -0.003391 -0.000321 -0.001855 -0.000071 11 H 0.001147 -0.009439 -0.004574 0.000096 -0.002567 -0.000222 12 C 0.000293 -0.016017 -0.002711 0.000033 -0.000860 0.000068 13 H -0.003162 0.003515 0.000532 -0.000009 0.000116 0.000007 14 H 0.003515 0.025497 0.000542 0.000055 0.000423 -0.000022 15 C 0.000532 0.000542 0.020041 0.000993 0.002965 0.001611 16 H -0.000009 0.000055 0.000993 -0.000717 0.000793 -0.000680 17 H 0.000116 0.000423 0.002965 0.000793 0.000173 0.001108 18 H 0.000007 -0.000022 0.001611 -0.000680 0.001108 -0.000676 19 O 0.000185 0.000348 0.002739 -0.000064 0.000941 -0.000049 20 H -0.000051 -0.000109 -0.000397 0.000060 -0.000206 0.000076 21 O -0.001286 0.004521 -0.001074 -0.000022 -0.000369 0.000027 22 O -0.005480 -0.001203 0.001420 0.000041 0.000288 -0.000013 19 20 21 22 1 H -0.000299 0.000240 0.000123 -0.000731 2 C 0.001237 -0.000560 -0.000895 0.001765 3 H -0.000062 0.000037 0.000011 0.000026 4 H 0.000090 0.000099 -0.000066 0.000097 5 C -0.003975 0.000944 0.002992 -0.003351 6 C 0.001293 0.001213 -0.009659 0.009994 7 H 0.000295 -0.000678 0.003545 -0.001010 8 H -0.000102 -0.000227 0.012487 -0.014274 9 C -0.001066 -0.000333 -0.013972 0.009245 10 H -0.001646 0.000127 0.012386 -0.005657 11 H -0.001177 0.000167 0.003586 -0.001926 12 C -0.000415 0.000056 -0.027225 0.014361 13 H 0.000185 -0.000051 -0.001286 -0.005480 14 H 0.000348 -0.000109 0.004521 -0.001203 15 C 0.002739 -0.000397 -0.001074 0.001420 16 H -0.000064 0.000060 -0.000022 0.000041 17 H 0.000941 -0.000206 -0.000369 0.000288 18 H -0.000049 0.000076 0.000027 -0.000013 19 O 0.002142 -0.000723 -0.001391 0.000837 20 H -0.000723 0.000023 0.000549 0.000004 21 O -0.001391 0.000549 0.476414 -0.161360 22 O 0.000837 0.000004 -0.161360 0.851261 Mulliken charges and spin densities: 1 2 1 H 0.258898 0.000018 2 C -1.591642 -0.000405 3 H 0.271888 -0.000054 4 H 0.252549 0.000092 5 C 2.345265 0.004210 6 C -0.735942 -0.000693 7 H 0.295397 0.001147 8 H 0.440504 -0.000211 9 C -0.423501 0.014878 10 H 0.286465 0.002610 11 H 0.214249 0.003987 12 C -0.326287 -0.017831 13 H 0.355710 -0.003940 14 H 0.228700 0.004091 15 C -1.370108 -0.000069 16 H 0.307403 -0.000234 17 H 0.272753 -0.000735 18 H 0.216496 0.000033 19 O -0.894191 -0.000862 20 H 0.124379 0.000309 21 O -0.197947 0.299323 22 O -0.331037 0.694337 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.808308 -0.000349 5 C 2.345265 0.004210 6 C -0.000041 0.000242 9 C 0.077213 0.021475 12 C 0.258123 -0.017680 15 C -0.573456 -0.001005 19 O -0.769812 -0.000553 21 O -0.197947 0.299323 22 O -0.331037 0.694337 Electronic spatial extent (au): = 1635.2598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9026 Y= -1.4369 Z= -1.4837 Tot= 2.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4072 YY= -54.4023 ZZ= -57.0254 XY= 7.7305 XZ= -1.4643 YZ= 2.6563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4622 YY= 3.5426 ZZ= 0.9196 XY= 7.7305 XZ= -1.4643 YZ= 2.6563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7117 YYY= 1.5610 ZZZ= 3.0265 XYY= -2.3721 XXY= -15.5786 XXZ= -8.0041 XZZ= -9.0832 YZZ= 5.0440 YYZ= 6.2089 XYZ= 1.7454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8063 YYYY= -384.7337 ZZZZ= -209.0906 XXXY= 39.2583 XXXZ= 9.8203 YYYX= 4.2555 YYYZ= 4.5008 ZZZX= -1.3952 ZZZY= 11.4996 XXYY= -317.7336 XXZZ= -295.8111 YYZZ= -96.7168 XXYZ= 2.8305 YYXZ= 6.0469 ZZXY= 2.9224 N-N= 4.902669714267D+02 E-N=-2.060709604667D+03 KE= 4.593177285859D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01061 0.00379 0.00354 2 C(13) -0.00006 -0.07248 -0.02586 -0.02418 3 H(1) 0.00000 0.01115 0.00398 0.00372 4 H(1) 0.00003 0.11473 0.04094 0.03827 5 C(13) 0.00114 1.28187 0.45740 0.42758 6 C(13) 0.00041 0.46601 0.16628 0.15544 7 H(1) -0.00004 -0.15976 -0.05701 -0.05329 8 H(1) 0.00046 2.04381 0.72928 0.68174 9 C(13) 0.01329 14.93707 5.32992 4.98247 10 H(1) -0.00004 -0.17709 -0.06319 -0.05907 11 H(1) 0.00092 4.10726 1.46557 1.37003 12 C(13) -0.01095 -12.31508 -4.39432 -4.10787 13 H(1) 0.00096 4.27137 1.52413 1.42478 14 H(1) 0.00221 9.88889 3.52860 3.29858 15 C(13) -0.00014 -0.15690 -0.05599 -0.05234 16 H(1) 0.00000 -0.00657 -0.00234 -0.00219 17 H(1) 0.00000 0.00357 0.00127 0.00119 18 H(1) -0.00001 -0.05098 -0.01819 -0.01700 19 O(17) 0.00002 -0.01029 -0.00367 -0.00343 20 H(1) 0.00000 0.00918 0.00328 0.00306 21 O(17) 0.04236 -25.67595 -9.16182 -8.56457 22 O(17) 0.04000 -24.24495 -8.65120 -8.08725 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002303 -0.000961 -0.001342 2 Atom 0.002028 -0.000955 -0.001073 3 Atom 0.001513 -0.000866 -0.000646 4 Atom 0.001245 -0.000594 -0.000650 5 Atom 0.005174 -0.002657 -0.002517 6 Atom 0.008645 -0.003754 -0.004891 7 Atom 0.003511 -0.002576 -0.000935 8 Atom 0.015910 -0.006847 -0.009064 9 Atom 0.024182 -0.008891 -0.015291 10 Atom 0.002715 -0.000713 -0.002002 11 Atom 0.000450 0.002469 -0.002919 12 Atom -0.000437 0.009416 -0.008979 13 Atom -0.008641 0.005908 0.002733 14 Atom -0.008268 0.015450 -0.007182 15 Atom 0.001229 -0.000163 -0.001066 16 Atom 0.001054 -0.000445 -0.000609 17 Atom 0.001210 -0.000224 -0.000986 18 Atom 0.000983 -0.000387 -0.000596 19 Atom 0.002322 -0.001145 -0.001177 20 Atom 0.002562 -0.001646 -0.000917 21 Atom 1.247227 -0.665915 -0.581312 22 Atom 2.284779 -1.242017 -1.042762 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001021 -0.000214 -0.000093 2 Atom 0.000301 -0.000354 -0.000058 3 Atom 0.000173 -0.000813 -0.000098 4 Atom 0.000165 -0.000057 -0.000018 5 Atom -0.000635 0.001131 -0.000007 6 Atom -0.005057 -0.003580 0.001004 7 Atom -0.002022 -0.004027 0.000926 8 Atom -0.000741 -0.001731 -0.000657 9 Atom -0.013628 -0.001459 0.000122 10 Atom -0.006294 0.004319 -0.002823 11 Atom -0.003900 -0.000952 0.001758 12 Atom -0.007916 -0.006183 0.007892 13 Atom -0.004880 -0.004944 0.013220 14 Atom -0.001630 0.000271 0.003052 15 Atom -0.000887 -0.000186 0.000000 16 Atom -0.000769 -0.000591 0.000242 17 Atom -0.001169 0.000025 -0.000046 18 Atom -0.000464 -0.000020 0.000003 19 Atom -0.000484 0.001178 -0.000142 20 Atom 0.000197 0.001839 0.000065 21 Atom 0.558297 0.732522 0.241520 22 Atom 1.015458 1.289240 0.362642 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.728 -0.260 -0.243 -0.0187 0.2692 0.9629 1 H(1) Bbb -0.0012 -0.664 -0.237 -0.222 -0.2814 0.9227 -0.2634 Bcc 0.0026 1.392 0.497 0.464 0.9594 0.2759 -0.0585 Baa -0.0011 -0.150 -0.054 -0.050 0.0931 0.1777 0.9797 2 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 -0.1175 0.9790 -0.1664 Bcc 0.0021 0.282 0.100 0.094 0.9887 0.0996 -0.1120 Baa -0.0009 -0.503 -0.179 -0.168 0.2339 0.5255 0.8180 3 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.2266 0.8477 -0.4797 Bcc 0.0018 0.960 0.342 0.320 0.9455 0.0732 -0.3174 Baa -0.0007 -0.350 -0.125 -0.117 0.0051 0.2715 0.9624 4 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.0939 0.9583 -0.2699 Bcc 0.0013 0.673 0.240 0.224 0.9956 0.0890 -0.0304 Baa -0.0028 -0.373 -0.133 -0.124 0.1509 0.7563 -0.6366 5 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 -0.0572 0.6496 0.7581 Bcc 0.0054 0.723 0.258 0.241 0.9869 -0.0780 0.1413 Baa -0.0059 -0.794 -0.283 -0.265 0.3625 0.4768 0.8008 6 C(13) Bbb -0.0054 -0.722 -0.258 -0.241 0.1528 0.8172 -0.5557 Bcc 0.0113 1.516 0.541 0.506 0.9194 -0.3238 -0.2234 Baa -0.0035 -1.845 -0.658 -0.616 0.5337 0.5341 0.6556 7 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 -0.1046 0.8110 -0.5756 Bcc 0.0064 3.431 1.224 1.145 0.8392 -0.2386 -0.4887 Baa -0.0094 -5.005 -1.786 -1.670 0.0736 0.2703 0.9600 8 H(1) Bbb -0.0067 -3.559 -1.270 -1.187 0.0108 0.9623 -0.2718 Bcc 0.0161 8.564 3.056 2.857 0.9972 -0.0303 -0.0679 Baa -0.0154 -2.070 -0.738 -0.690 0.1049 0.2006 0.9740 9 C(13) Bbb -0.0137 -1.838 -0.656 -0.613 0.3223 0.9197 -0.2241 Bcc 0.0291 3.908 1.394 1.303 0.9408 -0.3374 -0.0318 Baa -0.0056 -2.994 -1.068 -0.999 0.6599 0.7152 -0.2303 10 H(1) Bbb -0.0042 -2.221 -0.792 -0.741 -0.1603 0.4334 0.8868 Bcc 0.0098 5.215 1.861 1.740 0.7340 -0.5483 0.4007 Baa -0.0035 -1.851 -0.661 -0.618 -0.1376 -0.3631 0.9215 11 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.7950 0.5145 0.3214 Bcc 0.0059 3.163 1.129 1.055 -0.5909 0.7768 0.2179 Baa -0.0129 -1.737 -0.620 -0.580 0.3222 -0.2116 0.9227 12 C(13) Bbb -0.0046 -0.615 -0.219 -0.205 0.8182 0.5525 -0.1591 Bcc 0.0175 2.352 0.839 0.785 -0.4761 0.8063 0.3511 Baa -0.0105 -5.597 -1.997 -1.867 0.9304 -0.0182 0.3660 13 H(1) Bbb -0.0089 -4.728 -1.687 -1.577 0.2766 0.6900 -0.6688 Bcc 0.0194 10.325 3.684 3.444 -0.2404 0.7235 0.6471 Baa -0.0086 -4.589 -1.637 -1.531 0.9012 0.1141 -0.4182 14 H(1) Bbb -0.0074 -3.926 -1.401 -1.309 0.4285 -0.0897 0.8991 Bcc 0.0160 8.514 3.038 2.840 -0.0651 0.9894 0.1297 Baa -0.0011 -0.146 -0.052 -0.049 0.1246 0.1190 0.9850 15 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 0.4211 0.8926 -0.1611 Bcc 0.0017 0.224 0.080 0.075 0.8984 -0.4348 -0.0611 Baa -0.0008 -0.426 -0.152 -0.142 0.3346 0.0847 0.9385 16 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.3253 0.9243 -0.1994 Bcc 0.0016 0.835 0.298 0.279 0.8844 -0.3720 -0.2817 Baa -0.0010 -0.530 -0.189 -0.177 0.1026 0.2139 0.9715 17 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.4780 0.8459 -0.2367 Bcc 0.0019 0.995 0.355 0.332 0.8724 -0.4886 0.0155 Baa -0.0006 -0.318 -0.114 -0.106 0.0238 0.0374 0.9990 18 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 0.2926 0.9553 -0.0428 Bcc 0.0011 0.601 0.214 0.200 0.9559 -0.2933 -0.0118 Baa -0.0015 0.111 0.040 0.037 -0.2936 -0.0155 0.9558 19 O(17) Bbb -0.0012 0.088 0.031 0.029 0.1185 0.9916 0.0524 Bcc 0.0027 -0.199 -0.071 -0.066 0.9486 -0.1287 0.2893 Baa -0.0017 -0.915 -0.326 -0.305 -0.3892 0.2917 0.8738 20 H(1) Bbb -0.0016 -0.880 -0.314 -0.293 0.0792 0.9556 -0.2837 Bcc 0.0034 1.794 0.640 0.598 0.9178 0.0412 0.3950 Baa -0.8735 63.203 22.552 21.082 -0.1038 -0.6231 0.7753 21 O(17) Bbb -0.7892 57.106 20.377 19.048 -0.3979 0.7404 0.5418 Bcc 1.6627 -120.308 -42.929 -40.131 0.9116 0.2522 0.3247 Baa -1.5213 110.079 39.279 36.718 -0.1049 0.9080 -0.4055 22 O(17) Bbb -1.4786 106.990 38.177 35.688 -0.3854 0.3388 0.8583 Bcc 2.9999 -217.069 -77.456 -72.406 0.9168 0.2463 0.3145 --------------------------------------------------------------------------------- 1\1\GINC-NODE361\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M021\\0,2\H,1.81471140 85,-2.2619666052,0.2408823743\C,2.3313219136,-1.3450956616,0.533681672 5\H,2.3700450477,-1.3179535287,1.6232393849\H,3.3502895622,-1.38475588 62,0.1497767697\C,1.6103659059,-0.1187956189,-0.0197693844\C,0.1529284 788,-0.120669592,0.4670935345\H,0.1428820287,-0.1506032737,1.560018293 2\H,-0.308030483,-1.0551846518,0.1356273386\C,-0.6787071997,1.05714696 73,-0.0231647332\H,-0.5482545815,1.1819970944,-1.0992665249\H,-0.33786 59261,1.9837216379,0.4442882136\C,-2.1569256028,0.9310595869,0.2881750 944\H,-2.3488502533,0.7106157667,1.3374443923\H,-2.699031686,1.8273611 975,-0.0108198797\C,2.3469305558,1.1522095782,0.3781351721\H,2.3041267 769,1.2979655449,1.457917352\H,1.9119004729,2.0222662469,-0.1111923136 \H,3.3918382587,1.0870450833,0.0770074777\O,1.6456111753,-0.143636256, -1.4473771427\H,1.2589101759,-0.967651343,-1.7484810626\O,-2.763415227 2,-0.1306969415,-0.4867860646\O,-2.8247128012,-1.2541523455,0.16887203 58\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0459009\S2=0.754693\S2- 1=0.\S2A=0.750014\RMSD=8.600e-09\RMSF=2.330e-05\Dipole=0.3557425,0.553 1835,0.5948778\Quadrupole=-3.3714464,2.6101513,0.7612951,-5.747069,0.9 812666,1.9881935\PG=C01 [X(C6H13O3)]\\@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 3 days 9 hours 51 minutes 46.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 12:23:48 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "25-mhhp-r021-avtz.chk" ---- M021 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8147114085,-2.2619666052,0.2408823743 C,0,2.3313219136,-1.3450956616,0.5336816725 H,0,2.3700450477,-1.3179535287,1.6232393849 H,0,3.3502895622,-1.3847558862,0.1497767697 C,0,1.6103659059,-0.1187956189,-0.0197693844 C,0,0.1529284788,-0.120669592,0.4670935345 H,0,0.1428820287,-0.1506032737,1.5600182932 H,0,-0.308030483,-1.0551846518,0.1356273386 C,0,-0.6787071997,1.0571469673,-0.0231647332 H,0,-0.5482545815,1.1819970944,-1.0992665249 H,0,-0.3378659261,1.9837216379,0.4442882136 C,0,-2.1569256028,0.9310595869,0.2881750944 H,0,-2.3488502533,0.7106157667,1.3374443923 H,0,-2.699031686,1.8273611975,-0.0108198797 C,0,2.3469305558,1.1522095782,0.3781351721 H,0,2.3041267769,1.2979655449,1.457917352 H,0,1.9119004729,2.0222662469,-0.1111923136 H,0,3.3918382587,1.0870450833,0.0770074777 O,0,1.6456111753,-0.143636256,-1.4473771427 H,0,1.2589101759,-0.967651343,-1.7484810626 O,0,-2.7634152272,-0.1306969415,-0.4867860646 O,0,-2.8247128012,-1.2541523455,0.1688720358 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0924 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5264 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5366 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5219 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4283 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0935 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5229 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5159 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4477 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0894 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9588 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3022 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.7864 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4982 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7174 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6449 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.0401 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.0716 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3979 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.3373 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.6816 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 112.161 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 109.8819 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 105.3021 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.9934 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.7482 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.5199 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.0059 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.7518 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.4622 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.919 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.3575 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.7073 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7187 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1869 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.6744 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.7373 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1291 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.0749 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.0748 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.0634 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.3619 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.5808 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.882 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.9976 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8147 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.625 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8655 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.597 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.5156 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 56.8724 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.2784 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -63.716 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -62.824 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 61.0252 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 176.5876 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 176.8287 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -59.3221 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 56.2403 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 56.8137 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -57.7908 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -179.8306 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -65.9563 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 179.4393 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 57.3995 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 177.2799 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 62.6754 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -59.3644 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -66.1249 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 173.0802 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 53.8542 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 56.1123 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -64.6826 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 176.0914 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 175.594 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 54.7991 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -64.4269 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 56.426 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -63.8685 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 175.1468 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 48.4461 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -68.994 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) 171.1915 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 171.3936 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 53.9535 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -65.861 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -72.6547 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 169.9053 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 50.0907 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 51.4882 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 175.6093 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -68.6746 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 174.6348 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -61.2441 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 54.472 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -70.3922 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 53.729 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 169.4451 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 95.5501 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -27.9248 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -144.6188 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 1.814711 -2.261967 0.240882 2 6 0 2.331322 -1.345096 0.533682 3 1 0 2.370045 -1.317954 1.623239 4 1 0 3.350290 -1.384756 0.149777 5 6 0 1.610366 -0.118796 -0.019769 6 6 0 0.152928 -0.120670 0.467094 7 1 0 0.142882 -0.150603 1.560018 8 1 0 -0.308030 -1.055185 0.135627 9 6 0 -0.678707 1.057147 -0.023165 10 1 0 -0.548255 1.181997 -1.099267 11 1 0 -0.337866 1.983722 0.444288 12 6 0 -2.156926 0.931060 0.288175 13 1 0 -2.348850 0.710616 1.337444 14 1 0 -2.699032 1.827361 -0.010820 15 6 0 2.346931 1.152210 0.378135 16 1 0 2.304127 1.297966 1.457917 17 1 0 1.911900 2.022266 -0.111192 18 1 0 3.391838 1.087045 0.077007 19 8 0 1.645611 -0.143636 -1.447377 20 1 0 1.258910 -0.967651 -1.748481 21 8 0 -2.763415 -0.130697 -0.486786 22 8 0 -2.824713 -1.254152 0.168872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092369 0.000000 3 H 1.763652 1.090583 0.000000 4 H 1.770819 1.089610 1.770998 0.000000 5 C 2.168612 1.526400 2.171306 2.158410 0.000000 6 C 2.719898 2.499810 2.772322 3.452785 1.536608 7 H 2.998831 2.696191 2.515345 3.714751 2.156444 8 H 2.444061 2.684898 3.074756 3.673163 2.140378 9 C 4.159732 3.891160 4.200790 4.714405 2.573462 10 H 4.386399 4.164694 4.709380 4.831871 2.741718 11 H 4.764539 4.267737 4.429872 5.003586 2.903711 12 C 5.096229 5.038405 5.228185 5.975916 3.922947 13 H 5.232011 5.174553 5.144390 6.187191 4.266772 14 H 6.095887 5.972053 6.185361 6.851115 4.728479 15 C 3.458135 2.502193 2.766320 2.737713 1.521943 16 H 3.793919 2.800129 2.621967 3.162702 2.161498 17 H 4.299774 3.454114 3.791466 3.707407 2.164123 18 H 3.705410 2.692314 3.036266 2.473221 2.153384 19 O 2.714063 2.416257 3.366380 2.645223 1.428259 20 H 2.437567 2.549666 3.567328 2.855035 1.957683 21 O 5.102064 5.335960 5.675755 6.273377 4.398660 22 O 4.748171 5.169724 5.394883 6.176413 4.581980 6 7 8 9 10 6 C 0.000000 7 H 1.093381 0.000000 8 H 1.093468 1.746562 0.000000 9 C 1.522900 2.154098 2.150479 0.000000 10 H 2.154549 3.053734 2.566642 1.091146 0.000000 11 H 2.160986 2.455874 3.054687 1.092349 1.752024 12 C 2.544322 2.841953 2.717876 1.515902 2.139109 13 H 2.776228 2.645745 2.954211 2.181907 3.066253 14 H 3.486675 3.802151 3.747987 2.162196 2.495406 15 C 2.538066 2.819929 3.461245 3.053615 3.250492 16 H 2.760781 2.603796 3.756212 3.338996 3.832586 17 H 2.832061 3.262473 3.802594 2.765945 2.781134 18 H 3.478689 3.779790 4.275700 4.071888 4.113024 19 O 2.427721 3.361944 2.674610 2.978711 2.586800 20 H 2.617125 3.585980 2.452107 3.291031 2.882414 21 O 3.068395 3.554767 2.696477 2.443752 2.646740 22 O 3.200010 3.458284 2.524754 3.159798 3.567248 11 12 13 14 15 11 H 0.000000 12 C 2.107474 0.000000 13 H 2.542161 1.089218 0.000000 14 H 2.409704 1.089327 1.785375 0.000000 15 C 2.811391 4.510180 4.813069 5.105766 0.000000 16 H 2.911671 4.626435 4.691448 5.241092 1.090416 17 H 2.317648 4.231498 4.687534 4.616141 1.088894 18 H 3.853520 5.554971 5.889474 6.136324 1.089383 19 O 3.469615 4.315831 4.943754 4.982414 2.345967 20 H 4.008558 4.406927 5.035420 5.147511 3.193759 21 O 3.349769 1.447661 2.051216 2.016105 5.339436 22 O 4.091954 2.288083 2.335020 3.089306 5.707912 16 17 18 19 20 16 H 0.000000 17 H 1.772162 0.000000 18 H 1.770456 1.760759 0.000000 19 O 3.309470 2.558795 2.624430 0.000000 20 H 4.062818 3.470838 3.479018 0.958750 0.000000 21 O 5.612747 5.160901 6.299834 4.512473 4.297845 22 O 5.871962 5.766182 6.643429 4.881527 4.520432 21 22 21 O 0.000000 22 O 1.302228 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 1.819426 2.250755 -0.280767 2 6 0 2.333028 1.326613 -0.555440 3 1 0 2.374766 1.279629 -1.644211 4 1 0 3.351046 1.368986 -0.169312 5 6 0 1.605351 0.113508 0.017935 6 6 0 0.149339 0.112617 -0.473176 7 1 0 0.142557 0.122840 -1.566487 8 1 0 -0.308649 1.054868 -0.159997 9 6 0 -0.688631 -1.052697 0.035816 10 1 0 -0.561794 -1.158623 1.114377 11 1 0 -0.350335 -1.988970 -0.413824 12 6 0 -2.165408 -0.926139 -0.282105 13 1 0 -2.353392 -0.723897 -1.335745 14 1 0 -2.712122 -1.814641 0.031425 15 6 0 2.337722 -1.167517 -0.354782 16 1 0 2.297409 -1.332580 -1.431878 17 1 0 1.897645 -2.026783 0.148891 18 1 0 3.382024 -1.101248 -0.051802 19 8 0 1.636600 0.163992 1.444960 20 1 0 1.252493 0.994906 1.729995 21 8 0 -2.769665 0.151947 0.471768 22 8 0 -2.824370 1.263617 -0.204246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8950469 0.7988977 0.7354710 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 490.2816405976 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 = 490.2669714267 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.61D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r021-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.045900908 A.U. after 2 cycles NFock= 2 Conv=0.74D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13286449D+03 **** Warning!!: The largest beta MO coefficient is 0.12613891D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.06D+01 1.57D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 8.77D+00 3.14D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 9.44D-01 1.52D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.93D-02 1.34D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.38D-04 1.93D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.29D-06 1.61D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.55D-08 1.06D-05. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.38D-10 8.54D-07. 3 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.33D-12 8.79D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.10D-14 1.47D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 5.71D-15 4.46D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.71D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 88.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37415 -19.32129 -19.25231 -10.35234 -10.34939 Alpha occ. eigenvalues -- -10.29736 -10.28786 -10.27768 -10.27521 -1.30755 Alpha occ. eigenvalues -- -1.13076 -0.99019 -0.91209 -0.86493 -0.79709 Alpha occ. eigenvalues -- -0.78336 -0.71195 -0.67055 -0.62365 -0.61222 Alpha occ. eigenvalues -- -0.59033 -0.57438 -0.55881 -0.54619 -0.52212 Alpha occ. eigenvalues -- -0.50410 -0.49481 -0.47505 -0.47021 -0.45645 Alpha occ. eigenvalues -- -0.44900 -0.43086 -0.43019 -0.40519 -0.36832 Alpha occ. eigenvalues -- -0.36712 -0.35573 Alpha virt. eigenvalues -- 0.02761 0.03214 0.03875 0.04017 0.05079 Alpha virt. eigenvalues -- 0.05515 0.05608 0.05962 0.06468 0.07637 Alpha virt. eigenvalues -- 0.07883 0.08324 0.08776 0.10199 0.10795 Alpha virt. eigenvalues -- 0.11029 0.11540 0.11618 0.12000 0.12421 Alpha virt. eigenvalues -- 0.12727 0.13307 0.13573 0.14068 0.14507 Alpha virt. eigenvalues -- 0.14691 0.15012 0.15614 0.15794 0.16538 Alpha virt. eigenvalues -- 0.17172 0.17640 0.18163 0.18490 0.18877 Alpha virt. eigenvalues -- 0.19573 0.20236 0.20587 0.20755 0.22066 Alpha virt. eigenvalues -- 0.22371 0.22879 0.23313 0.23472 0.23621 Alpha virt. eigenvalues -- 0.24224 0.25110 0.25482 0.25750 0.26290 Alpha virt. eigenvalues -- 0.26349 0.27046 0.27580 0.27934 0.28616 Alpha virt. eigenvalues -- 0.28956 0.29334 0.29927 0.30340 0.31202 Alpha virt. eigenvalues -- 0.31395 0.31625 0.31724 0.32681 0.33519 Alpha virt. eigenvalues -- 0.34257 0.34405 0.34623 0.35044 0.35743 Alpha virt. eigenvalues -- 0.35838 0.36569 0.37219 0.37470 0.37629 Alpha virt. eigenvalues -- 0.38246 0.38439 0.39133 0.39239 0.39862 Alpha virt. eigenvalues -- 0.40190 0.40411 0.40916 0.41305 0.41610 Alpha virt. eigenvalues -- 0.42671 0.43027 0.43162 0.43477 0.44032 Alpha virt. eigenvalues -- 0.44485 0.45086 0.45507 0.45865 0.46291 Alpha virt. eigenvalues -- 0.46687 0.47282 0.48146 0.48283 0.49059 Alpha virt. eigenvalues -- 0.49311 0.49881 0.50090 0.50828 0.51542 Alpha virt. eigenvalues -- 0.51913 0.52132 0.52765 0.53082 0.53921 Alpha virt. eigenvalues -- 0.54305 0.54882 0.55233 0.55457 0.55982 Alpha virt. eigenvalues -- 0.56323 0.57225 0.57676 0.58422 0.58691 Alpha virt. eigenvalues -- 0.59016 0.60054 0.60245 0.60565 0.61526 Alpha virt. eigenvalues -- 0.61574 0.62395 0.62740 0.63481 0.64012 Alpha virt. eigenvalues -- 0.64298 0.64675 0.65276 0.67165 0.68374 Alpha virt. eigenvalues -- 0.69230 0.69890 0.70483 0.70834 0.71849 Alpha virt. eigenvalues -- 0.72540 0.73227 0.73718 0.74182 0.75503 Alpha virt. eigenvalues -- 0.75908 0.76481 0.76647 0.77475 0.77811 Alpha virt. eigenvalues -- 0.78645 0.79016 0.79737 0.80073 0.80703 Alpha virt. eigenvalues -- 0.81972 0.82287 0.82802 0.83435 0.83539 Alpha virt. eigenvalues -- 0.84175 0.84922 0.85546 0.86186 0.86994 Alpha virt. eigenvalues -- 0.87477 0.88223 0.88317 0.88932 0.89534 Alpha virt. eigenvalues -- 0.90529 0.90812 0.91511 0.92042 0.92565 Alpha virt. eigenvalues -- 0.92746 0.93323 0.94268 0.94597 0.95613 Alpha virt. eigenvalues -- 0.95940 0.96246 0.96592 0.96995 0.97758 Alpha virt. eigenvalues -- 0.98317 0.98937 0.99839 1.00055 1.00860 Alpha virt. eigenvalues -- 1.01345 1.02028 1.02479 1.03161 1.04128 Alpha virt. eigenvalues -- 1.04602 1.05091 1.05477 1.06342 1.06852 Alpha virt. eigenvalues -- 1.07666 1.08207 1.09339 1.10007 1.10239 Alpha virt. eigenvalues -- 1.11127 1.11621 1.11841 1.12444 1.12988 Alpha virt. eigenvalues -- 1.13328 1.14326 1.15236 1.16095 1.16399 Alpha virt. eigenvalues -- 1.16916 1.17374 1.18743 1.19372 1.19865 Alpha virt. eigenvalues -- 1.20405 1.20993 1.21684 1.22171 1.22355 Alpha virt. eigenvalues -- 1.23477 1.23695 1.25247 1.25484 1.26654 Alpha virt. eigenvalues -- 1.27224 1.28456 1.29624 1.29688 1.30805 Alpha virt. eigenvalues -- 1.31505 1.32538 1.33376 1.34831 1.35313 Alpha virt. eigenvalues -- 1.36033 1.36600 1.37694 1.38327 1.38520 Alpha virt. eigenvalues -- 1.38943 1.39631 1.40812 1.41268 1.42372 Alpha virt. eigenvalues -- 1.42591 1.43330 1.44102 1.45720 1.46408 Alpha virt. eigenvalues -- 1.47187 1.47490 1.49321 1.49678 1.50096 Alpha virt. eigenvalues -- 1.50372 1.51963 1.52658 1.52892 1.53060 Alpha virt. eigenvalues -- 1.53787 1.53919 1.55069 1.55743 1.56796 Alpha virt. eigenvalues -- 1.57968 1.58509 1.59006 1.59295 1.59699 Alpha virt. eigenvalues -- 1.60222 1.60846 1.61043 1.61746 1.62275 Alpha virt. eigenvalues -- 1.63151 1.63679 1.64457 1.65228 1.66003 Alpha virt. eigenvalues -- 1.66386 1.66718 1.67686 1.68314 1.69375 Alpha virt. eigenvalues -- 1.69943 1.70578 1.71117 1.71724 1.72737 Alpha virt. eigenvalues -- 1.72915 1.74285 1.74528 1.75839 1.76809 Alpha virt. eigenvalues -- 1.77378 1.78147 1.78556 1.78787 1.80163 Alpha virt. eigenvalues -- 1.80900 1.81727 1.82498 1.83781 1.84472 Alpha virt. eigenvalues -- 1.85100 1.86188 1.86907 1.87475 1.88577 Alpha virt. eigenvalues -- 1.88982 1.89394 1.91186 1.91464 1.92407 Alpha virt. eigenvalues -- 1.93709 1.94654 1.95166 1.95716 1.96143 Alpha virt. eigenvalues -- 1.97114 1.98758 1.99540 2.00567 2.01321 Alpha virt. eigenvalues -- 2.02226 2.02779 2.04342 2.05338 2.06095 Alpha virt. eigenvalues -- 2.06764 2.07141 2.07641 2.08726 2.09394 Alpha virt. eigenvalues -- 2.11250 2.12244 2.12993 2.13801 2.14972 Alpha virt. eigenvalues -- 2.15952 2.16820 2.17369 2.18127 2.18600 Alpha virt. eigenvalues -- 2.20441 2.21483 2.21952 2.23299 2.23687 Alpha virt. eigenvalues -- 2.24145 2.24981 2.25715 2.27282 2.27640 Alpha virt. eigenvalues -- 2.29390 2.31039 2.32499 2.33286 2.35499 Alpha virt. eigenvalues -- 2.35633 2.37870 2.39509 2.39889 2.40173 Alpha virt. eigenvalues -- 2.41967 2.43104 2.44929 2.45126 2.47128 Alpha virt. eigenvalues -- 2.47743 2.48575 2.50293 2.51138 2.53105 Alpha virt. eigenvalues -- 2.54498 2.56524 2.57856 2.58480 2.60836 Alpha virt. eigenvalues -- 2.62711 2.65245 2.66189 2.67958 2.69211 Alpha virt. eigenvalues -- 2.71093 2.73927 2.75548 2.77319 2.78209 Alpha virt. eigenvalues -- 2.80711 2.81919 2.84069 2.86498 2.89234 Alpha virt. eigenvalues -- 2.90372 2.92807 2.94274 2.95258 2.97472 Alpha virt. eigenvalues -- 2.98631 3.00006 3.01683 3.05121 3.07300 Alpha virt. eigenvalues -- 3.09667 3.09916 3.12840 3.17349 3.19736 Alpha virt. eigenvalues -- 3.20652 3.25444 3.27318 3.28217 3.29851 Alpha virt. eigenvalues -- 3.31169 3.31753 3.32756 3.34910 3.35659 Alpha virt. eigenvalues -- 3.36738 3.37370 3.39015 3.41005 3.41912 Alpha virt. eigenvalues -- 3.44163 3.44844 3.46216 3.46720 3.47837 Alpha virt. eigenvalues -- 3.48663 3.51206 3.52014 3.52696 3.53341 Alpha virt. eigenvalues -- 3.54407 3.56060 3.57858 3.57995 3.59202 Alpha virt. eigenvalues -- 3.60756 3.62397 3.62645 3.62842 3.64261 Alpha virt. eigenvalues -- 3.65023 3.66040 3.67528 3.68278 3.69375 Alpha virt. eigenvalues -- 3.70155 3.71772 3.72452 3.73431 3.75013 Alpha virt. eigenvalues -- 3.75223 3.76714 3.77393 3.78242 3.79053 Alpha virt. eigenvalues -- 3.80466 3.81652 3.81730 3.84457 3.85067 Alpha virt. eigenvalues -- 3.85773 3.87547 3.88589 3.89363 3.90936 Alpha virt. eigenvalues -- 3.92535 3.93472 3.94438 3.95286 3.96198 Alpha virt. eigenvalues -- 3.96856 3.97994 3.99626 4.01338 4.03486 Alpha virt. eigenvalues -- 4.03909 4.05371 4.06663 4.07460 4.08242 Alpha virt. eigenvalues -- 4.08644 4.10048 4.11000 4.12951 4.13974 Alpha virt. eigenvalues -- 4.14217 4.16729 4.17253 4.17924 4.19194 Alpha virt. eigenvalues -- 4.20429 4.21851 4.24037 4.25784 4.26912 Alpha virt. eigenvalues -- 4.27592 4.29697 4.30382 4.32901 4.35385 Alpha virt. eigenvalues -- 4.35988 4.38196 4.39832 4.40562 4.41233 Alpha virt. eigenvalues -- 4.41263 4.42703 4.43685 4.44018 4.47671 Alpha virt. eigenvalues -- 4.48111 4.49839 4.50676 4.51790 4.53368 Alpha virt. eigenvalues -- 4.54696 4.56884 4.57300 4.58318 4.59327 Alpha virt. eigenvalues -- 4.61822 4.62646 4.63947 4.64248 4.65295 Alpha virt. eigenvalues -- 4.67958 4.68391 4.70075 4.71653 4.73237 Alpha virt. eigenvalues -- 4.75246 4.76328 4.77080 4.79736 4.82095 Alpha virt. eigenvalues -- 4.84122 4.85705 4.86855 4.87814 4.88066 Alpha virt. eigenvalues -- 4.88826 4.89857 4.92847 4.94416 4.95670 Alpha virt. eigenvalues -- 4.97058 4.99927 5.01131 5.02156 5.04784 Alpha virt. eigenvalues -- 5.05348 5.06349 5.08479 5.08712 5.09416 Alpha virt. eigenvalues -- 5.11010 5.12393 5.14426 5.15688 5.16960 Alpha virt. eigenvalues -- 5.17274 5.19200 5.21271 5.21569 5.23426 Alpha virt. eigenvalues -- 5.24732 5.26057 5.27695 5.28406 5.31714 Alpha virt. eigenvalues -- 5.32420 5.33565 5.34453 5.36868 5.38891 Alpha virt. eigenvalues -- 5.39125 5.41109 5.42640 5.43715 5.45243 Alpha virt. eigenvalues -- 5.46980 5.50270 5.51200 5.53722 5.55075 Alpha virt. eigenvalues -- 5.56577 5.59771 5.61132 5.63636 5.64970 Alpha virt. eigenvalues -- 5.67913 5.68457 5.69961 5.75737 5.78349 Alpha virt. eigenvalues -- 5.82362 5.84468 5.88143 5.89033 5.89925 Alpha virt. eigenvalues -- 5.91210 5.92214 5.94856 5.95697 5.97882 Alpha virt. eigenvalues -- 6.01591 6.03297 6.05528 6.06993 6.09849 Alpha virt. eigenvalues -- 6.13907 6.15897 6.18224 6.19159 6.24947 Alpha virt. eigenvalues -- 6.31900 6.32846 6.39440 6.44337 6.49292 Alpha virt. eigenvalues -- 6.53864 6.54099 6.58131 6.58266 6.59649 Alpha virt. eigenvalues -- 6.60320 6.63476 6.64781 6.68755 6.69849 Alpha virt. eigenvalues -- 6.72168 6.73985 6.79519 6.80784 6.81200 Alpha virt. eigenvalues -- 6.83632 6.88412 6.93337 6.98150 7.06471 Alpha virt. eigenvalues -- 7.07239 7.13014 7.16049 7.19808 7.21374 Alpha virt. eigenvalues -- 7.23927 7.26364 7.34884 7.37548 7.46263 Alpha virt. eigenvalues -- 7.56001 7.67131 7.78352 7.87267 7.96414 Alpha virt. eigenvalues -- 8.26094 8.31695 13.41730 14.74727 16.82231 Alpha virt. eigenvalues -- 17.35985 17.74816 17.80666 18.11862 18.48418 Alpha virt. eigenvalues -- 19.38775 Beta occ. eigenvalues -- -19.36506 -19.30459 -19.25231 -10.35263 -10.34936 Beta occ. eigenvalues -- -10.29703 -10.28784 -10.27768 -10.27521 -1.27909 Beta occ. eigenvalues -- -1.13075 -0.96200 -0.90822 -0.85838 -0.79707 Beta occ. eigenvalues -- -0.77659 -0.70708 -0.67038 -0.60482 -0.60230 Beta occ. eigenvalues -- -0.57094 -0.56732 -0.55643 -0.52780 -0.51748 Beta occ. eigenvalues -- -0.50044 -0.48180 -0.47233 -0.45961 -0.44911 Beta occ. eigenvalues -- -0.44561 -0.42904 -0.42630 -0.40415 -0.36210 Beta occ. eigenvalues -- -0.34834 Beta virt. eigenvalues -- -0.03069 0.02810 0.03249 0.03899 0.04027 Beta virt. eigenvalues -- 0.05091 0.05548 0.05640 0.05981 0.06500 Beta virt. eigenvalues -- 0.07716 0.07892 0.08333 0.08794 0.10216 Beta virt. eigenvalues -- 0.10813 0.11057 0.11595 0.11662 0.12020 Beta virt. eigenvalues -- 0.12442 0.12792 0.13305 0.13616 0.14201 Beta virt. eigenvalues -- 0.14534 0.14790 0.15136 0.15697 0.15880 Beta virt. eigenvalues -- 0.16582 0.17226 0.17657 0.18267 0.18533 Beta virt. eigenvalues -- 0.18877 0.19662 0.20330 0.20687 0.21025 Beta virt. eigenvalues -- 0.22134 0.22567 0.23009 0.23369 0.23571 Beta virt. eigenvalues -- 0.23754 0.24260 0.25173 0.25580 0.25893 Beta virt. eigenvalues -- 0.26351 0.26718 0.27122 0.27573 0.28008 Beta virt. eigenvalues -- 0.28657 0.28975 0.29370 0.30011 0.30398 Beta virt. eigenvalues -- 0.31385 0.31428 0.31699 0.31857 0.32761 Beta virt. eigenvalues -- 0.33584 0.34329 0.34415 0.34647 0.35125 Beta virt. eigenvalues -- 0.35849 0.35867 0.36595 0.37260 0.37510 Beta virt. eigenvalues -- 0.37666 0.38258 0.38449 0.39147 0.39274 Beta virt. eigenvalues -- 0.39997 0.40207 0.40429 0.40921 0.41373 Beta virt. eigenvalues -- 0.41624 0.42764 0.43033 0.43180 0.43491 Beta virt. eigenvalues -- 0.44041 0.44490 0.45109 0.45544 0.45881 Beta virt. eigenvalues -- 0.46323 0.46724 0.47351 0.48165 0.48326 Beta virt. eigenvalues -- 0.49109 0.49329 0.49891 0.50117 0.50899 Beta virt. eigenvalues -- 0.51578 0.51918 0.52159 0.52843 0.53111 Beta virt. eigenvalues -- 0.53965 0.54375 0.54940 0.55240 0.55493 Beta virt. eigenvalues -- 0.55994 0.56341 0.57238 0.57738 0.58596 Beta virt. eigenvalues -- 0.58715 0.59038 0.60116 0.60297 0.60617 Beta virt. eigenvalues -- 0.61557 0.61622 0.62413 0.62762 0.63535 Beta virt. eigenvalues -- 0.64066 0.64349 0.64707 0.65390 0.67272 Beta virt. eigenvalues -- 0.68470 0.69273 0.69929 0.70497 0.70880 Beta virt. eigenvalues -- 0.71864 0.72563 0.73256 0.73789 0.74260 Beta virt. eigenvalues -- 0.75548 0.75996 0.76509 0.76750 0.77517 Beta virt. eigenvalues -- 0.77829 0.78735 0.79102 0.79803 0.80116 Beta virt. eigenvalues -- 0.80771 0.82013 0.82453 0.82901 0.83508 Beta virt. eigenvalues -- 0.83664 0.84210 0.85045 0.85612 0.86252 Beta virt. eigenvalues -- 0.87044 0.87506 0.88293 0.88421 0.89011 Beta virt. eigenvalues -- 0.89629 0.90575 0.90891 0.91541 0.92096 Beta virt. eigenvalues -- 0.92603 0.92825 0.93391 0.94322 0.94833 Beta virt. eigenvalues -- 0.95665 0.95979 0.96306 0.96687 0.97073 Beta virt. eigenvalues -- 0.97831 0.98436 0.98991 1.00045 1.00078 Beta virt. eigenvalues -- 1.01045 1.01444 1.02078 1.02560 1.03243 Beta virt. eigenvalues -- 1.04206 1.04732 1.05190 1.05557 1.06467 Beta virt. eigenvalues -- 1.06970 1.07811 1.08255 1.09376 1.10032 Beta virt. eigenvalues -- 1.10433 1.11179 1.11731 1.11898 1.12512 Beta virt. eigenvalues -- 1.13023 1.13427 1.14350 1.15290 1.16148 Beta virt. eigenvalues -- 1.16468 1.16957 1.17400 1.18780 1.19397 Beta virt. eigenvalues -- 1.19875 1.20430 1.21037 1.21726 1.22193 Beta virt. eigenvalues -- 1.22378 1.23494 1.23836 1.25316 1.25514 Beta virt. eigenvalues -- 1.26738 1.27270 1.28606 1.29711 1.29733 Beta virt. eigenvalues -- 1.30832 1.31577 1.32569 1.33417 1.34877 Beta virt. eigenvalues -- 1.35327 1.36167 1.36774 1.37772 1.38355 Beta virt. eigenvalues -- 1.38571 1.39030 1.39669 1.40888 1.41297 Beta virt. eigenvalues -- 1.42415 1.42653 1.43419 1.44131 1.45772 Beta virt. eigenvalues -- 1.46433 1.47193 1.47545 1.49371 1.49710 Beta virt. eigenvalues -- 1.50198 1.50411 1.52073 1.52761 1.52939 Beta virt. eigenvalues -- 1.53086 1.53857 1.54090 1.55118 1.55940 Beta virt. eigenvalues -- 1.56834 1.57988 1.58561 1.59034 1.59374 Beta virt. eigenvalues -- 1.59752 1.60335 1.60971 1.61124 1.61821 Beta virt. eigenvalues -- 1.62335 1.63185 1.63720 1.64538 1.65310 Beta virt. eigenvalues -- 1.66062 1.66434 1.66746 1.67770 1.68422 Beta virt. eigenvalues -- 1.69453 1.69972 1.70638 1.71237 1.71749 Beta virt. eigenvalues -- 1.72802 1.72984 1.74343 1.74571 1.75876 Beta virt. eigenvalues -- 1.76862 1.77416 1.78188 1.78670 1.78828 Beta virt. eigenvalues -- 1.80205 1.80935 1.81782 1.82591 1.83914 Beta virt. eigenvalues -- 1.84539 1.85163 1.86363 1.86954 1.87600 Beta virt. eigenvalues -- 1.88632 1.89048 1.89438 1.91211 1.91494 Beta virt. eigenvalues -- 1.92555 1.93727 1.94770 1.95226 1.95805 Beta virt. eigenvalues -- 1.96326 1.97433 1.98936 1.99707 2.00713 Beta virt. eigenvalues -- 2.01544 2.02359 2.02871 2.04460 2.05426 Beta virt. eigenvalues -- 2.06297 2.06818 2.07260 2.07945 2.09051 Beta virt. eigenvalues -- 2.09657 2.11659 2.12483 2.13106 2.14214 Beta virt. eigenvalues -- 2.15467 2.16072 2.17282 2.17730 2.18227 Beta virt. eigenvalues -- 2.19033 2.20725 2.21694 2.22127 2.23520 Beta virt. eigenvalues -- 2.23995 2.24318 2.25310 2.25911 2.27859 Beta virt. eigenvalues -- 2.28234 2.29520 2.31310 2.32660 2.33457 Beta virt. eigenvalues -- 2.35864 2.36152 2.38154 2.39833 2.40000 Beta virt. eigenvalues -- 2.40392 2.42143 2.43427 2.45210 2.45508 Beta virt. eigenvalues -- 2.47281 2.48072 2.48853 2.50583 2.51740 Beta virt. eigenvalues -- 2.53248 2.54704 2.56929 2.58061 2.58755 Beta virt. eigenvalues -- 2.61031 2.62864 2.65364 2.66397 2.68091 Beta virt. eigenvalues -- 2.69606 2.71215 2.74172 2.75963 2.77766 Beta virt. eigenvalues -- 2.78377 2.81068 2.82009 2.84551 2.86839 Beta virt. eigenvalues -- 2.89458 2.90477 2.93015 2.94346 2.95708 Beta virt. eigenvalues -- 2.97791 2.98672 3.00437 3.01913 3.05353 Beta virt. eigenvalues -- 3.07367 3.09703 3.09985 3.12909 3.17761 Beta virt. eigenvalues -- 3.20057 3.20901 3.25507 3.27402 3.29067 Beta virt. eigenvalues -- 3.29916 3.31328 3.31912 3.33343 3.35222 Beta virt. eigenvalues -- 3.36233 3.36780 3.37603 3.39165 3.41044 Beta virt. eigenvalues -- 3.41972 3.44219 3.44957 3.46255 3.46868 Beta virt. eigenvalues -- 3.47864 3.48695 3.51253 3.52110 3.52746 Beta virt. eigenvalues -- 3.53398 3.54439 3.56090 3.57909 3.58014 Beta virt. eigenvalues -- 3.59243 3.60790 3.62413 3.62709 3.62921 Beta virt. eigenvalues -- 3.64277 3.65067 3.66123 3.67558 3.68299 Beta virt. eigenvalues -- 3.69443 3.70207 3.71808 3.72500 3.73456 Beta virt. eigenvalues -- 3.75038 3.75255 3.76734 3.77455 3.78328 Beta virt. eigenvalues -- 3.79105 3.80536 3.81688 3.81749 3.84492 Beta virt. eigenvalues -- 3.85164 3.85858 3.87583 3.88639 3.89472 Beta virt. eigenvalues -- 3.90966 3.92586 3.93504 3.94462 3.95304 Beta virt. eigenvalues -- 3.96259 3.96905 3.98041 3.99681 4.01436 Beta virt. eigenvalues -- 4.03640 4.04043 4.05434 4.06731 4.07549 Beta virt. eigenvalues -- 4.08353 4.08736 4.10094 4.11082 4.13060 Beta virt. eigenvalues -- 4.14059 4.14307 4.16784 4.17324 4.18048 Beta virt. eigenvalues -- 4.19451 4.20498 4.22110 4.24089 4.25833 Beta virt. eigenvalues -- 4.27004 4.27896 4.29816 4.30430 4.33167 Beta virt. eigenvalues -- 4.35522 4.36089 4.38272 4.39892 4.40775 Beta virt. eigenvalues -- 4.41288 4.41361 4.43303 4.43983 4.44719 Beta virt. eigenvalues -- 4.47764 4.48350 4.50187 4.51174 4.51919 Beta virt. eigenvalues -- 4.53702 4.55060 4.56976 4.57444 4.58757 Beta virt. eigenvalues -- 4.59694 4.62065 4.62810 4.64007 4.64681 Beta virt. eigenvalues -- 4.65492 4.67992 4.68492 4.70166 4.72556 Beta virt. eigenvalues -- 4.73280 4.75292 4.76411 4.77442 4.79860 Beta virt. eigenvalues -- 4.82225 4.84628 4.85810 4.86888 4.87895 Beta virt. eigenvalues -- 4.88248 4.88869 4.89888 4.92962 4.94497 Beta virt. eigenvalues -- 4.95713 4.97126 5.00015 5.01218 5.02238 Beta virt. eigenvalues -- 5.04939 5.05488 5.06493 5.08547 5.08821 Beta virt. eigenvalues -- 5.09488 5.11150 5.12433 5.14480 5.15775 Beta virt. eigenvalues -- 5.17001 5.17287 5.19278 5.21370 5.21599 Beta virt. eigenvalues -- 5.23492 5.24803 5.26121 5.27728 5.28460 Beta virt. eigenvalues -- 5.31762 5.32461 5.33598 5.34483 5.36905 Beta virt. eigenvalues -- 5.38938 5.39201 5.41185 5.42669 5.43741 Beta virt. eigenvalues -- 5.45284 5.47015 5.50296 5.51247 5.53781 Beta virt. eigenvalues -- 5.55113 5.56700 5.59874 5.61143 5.63721 Beta virt. eigenvalues -- 5.65230 5.67998 5.68566 5.70456 5.75836 Beta virt. eigenvalues -- 5.78463 5.82477 5.84578 5.88583 5.89922 Beta virt. eigenvalues -- 5.90436 5.91657 5.92382 5.94910 5.96349 Beta virt. eigenvalues -- 5.98188 6.01771 6.03349 6.06337 6.07149 Beta virt. eigenvalues -- 6.09960 6.14568 6.16270 6.19360 6.20813 Beta virt. eigenvalues -- 6.28546 6.33134 6.35079 6.40246 6.46265 Beta virt. eigenvalues -- 6.49552 6.54775 6.56662 6.58449 6.58863 Beta virt. eigenvalues -- 6.60503 6.61373 6.63588 6.66240 6.69075 Beta virt. eigenvalues -- 6.71225 6.72580 6.74377 6.81113 6.83611 Beta virt. eigenvalues -- 6.84836 6.86817 6.89982 6.96410 7.01343 Beta virt. eigenvalues -- 7.06501 7.07290 7.17213 7.18189 7.20057 Beta virt. eigenvalues -- 7.22651 7.25606 7.27348 7.36469 7.37599 Beta virt. eigenvalues -- 7.49223 7.56100 7.67146 7.79287 7.88616 Beta virt. eigenvalues -- 7.96423 8.27135 8.31696 13.44501 14.76248 Beta virt. eigenvalues -- 16.82234 17.35994 17.74823 17.80674 18.11873 Beta virt. eigenvalues -- 18.48430 19.38778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364436 0.460472 0.021230 0.001014 -0.041148 -0.028787 2 C 0.460472 6.957545 0.452156 0.432521 -0.312658 -0.032906 3 H 0.021230 0.452156 0.356250 -0.002768 -0.024552 -0.024121 4 H 0.001014 0.432521 -0.002768 0.391082 -0.001748 -0.000406 5 C -0.041148 -0.312658 -0.024552 -0.001748 5.982568 -0.187619 6 C -0.028787 -0.032906 -0.024121 -0.000406 -0.187619 6.380014 7 H -0.011373 -0.039251 -0.027834 -0.000893 -0.064640 0.197391 8 H -0.030479 -0.115447 -0.002392 -0.006276 -0.187002 0.354553 9 C 0.003334 -0.013669 0.003728 -0.001036 0.091802 -0.010531 10 H 0.000886 0.006731 0.000818 -0.000073 0.028557 -0.026270 11 H 0.000411 0.003281 0.002041 -0.000180 0.007502 -0.043859 12 C 0.002758 -0.002985 -0.000080 -0.000486 -0.092130 0.005549 13 H -0.000123 0.000986 0.000497 -0.000070 0.002902 -0.023394 14 H -0.000107 0.000931 -0.000077 0.000055 -0.012167 0.013803 15 C -0.003322 -0.157820 -0.011726 -0.043499 -0.701807 -0.062626 16 H -0.003931 -0.041736 -0.002678 -0.000939 -0.073947 -0.003883 17 H 0.001259 0.019321 0.001880 -0.005057 -0.054563 -0.058414 18 H -0.001089 -0.042174 -0.005584 -0.008564 -0.103382 0.024613 19 O 0.001832 0.018456 -0.005278 -0.015354 -0.640889 0.125883 20 H 0.004418 0.000736 -0.003270 0.009946 0.045205 -0.000226 21 O 0.000630 -0.003143 -0.000136 -0.000114 0.008896 0.060830 22 O -0.001218 0.000295 0.000008 0.000294 -0.014446 0.076347 7 8 9 10 11 12 1 H -0.011373 -0.030479 0.003334 0.000886 0.000411 0.002758 2 C -0.039251 -0.115447 -0.013669 0.006731 0.003281 -0.002985 3 H -0.027834 -0.002392 0.003728 0.000818 0.002041 -0.000080 4 H -0.000893 -0.006276 -0.001036 -0.000073 -0.000180 -0.000486 5 C -0.064640 -0.187002 0.091802 0.028557 0.007502 -0.092130 6 C 0.197391 0.354553 -0.010531 -0.026270 -0.043859 0.005549 7 H 0.780481 0.042086 -0.092527 0.001907 -0.038609 -0.029001 8 H 0.042086 0.574329 -0.093690 -0.019398 -0.004177 0.022283 9 C -0.092527 -0.093690 5.941416 0.391756 0.466690 -0.187746 10 H 0.001907 -0.019398 0.391756 0.445062 -0.008009 -0.048774 11 H -0.038609 -0.004177 0.466690 -0.008009 0.469275 -0.035939 12 C -0.029001 0.022283 -0.187746 -0.048774 -0.035939 6.059309 13 H -0.005804 0.004504 0.011456 0.019073 0.000842 0.353684 14 H 0.005003 0.009603 -0.074147 -0.037760 -0.027659 0.388084 15 C 0.005170 0.060582 -0.040842 -0.017941 -0.021495 -0.008524 16 H -0.005284 0.008430 -0.001169 -0.001926 -0.000148 -0.000051 17 H 0.003586 0.000681 0.005651 -0.000976 -0.003999 -0.006834 18 H 0.003535 0.003958 -0.001464 -0.000997 0.000183 -0.000051 19 O 0.010568 0.035297 0.007845 -0.013356 0.013668 0.003564 20 H -0.001445 -0.000942 0.005984 -0.000964 -0.000624 0.005023 21 O -0.008438 -0.047547 0.045833 -0.004603 0.012882 -0.094076 22 O -0.020028 -0.049460 -0.035172 -0.000208 -0.006325 -0.007290 13 14 15 16 17 18 1 H -0.000123 -0.000107 -0.003322 -0.003931 0.001259 -0.001089 2 C 0.000986 0.000931 -0.157820 -0.041736 0.019321 -0.042174 3 H 0.000497 -0.000077 -0.011726 -0.002678 0.001880 -0.005584 4 H -0.000070 0.000055 -0.043499 -0.000939 -0.005057 -0.008564 5 C 0.002902 -0.012167 -0.701807 -0.073947 -0.054563 -0.103382 6 C -0.023394 0.013803 -0.062626 -0.003883 -0.058414 0.024613 7 H -0.005804 0.005003 0.005170 -0.005284 0.003586 0.003535 8 H 0.004504 0.009603 0.060582 0.008430 0.000681 0.003958 9 C 0.011456 -0.074147 -0.040842 -0.001169 0.005651 -0.001464 10 H 0.019073 -0.037760 -0.017941 -0.001926 -0.000976 -0.000997 11 H 0.000842 -0.027659 -0.021495 -0.000148 -0.003999 0.000183 12 C 0.353684 0.388084 -0.008524 -0.000051 -0.006834 -0.000051 13 H 0.439346 -0.078523 0.000399 0.000385 0.000362 -0.000277 14 H -0.078523 0.511873 0.001321 -0.000281 0.000054 -0.000020 15 C 0.000399 0.001321 6.985516 0.441992 0.406652 0.518821 16 H 0.000385 -0.000281 0.441992 0.372699 -0.012339 0.014289 17 H 0.000362 0.000054 0.406652 -0.012339 0.411074 -0.015556 18 H -0.000277 -0.000020 0.518821 0.014289 -0.015556 0.400603 19 O 0.000353 -0.000153 0.049544 0.002024 0.043341 -0.003923 20 H 0.000225 0.000309 -0.027833 0.000796 -0.008255 0.000807 21 O -0.081348 0.068532 -0.001187 0.000230 -0.000806 -0.000019 22 O -0.001185 0.002626 -0.001266 0.000064 0.000184 -0.000206 19 20 21 22 1 H 0.001832 0.004418 0.000630 -0.001218 2 C 0.018456 0.000736 -0.003143 0.000295 3 H -0.005278 -0.003270 -0.000136 0.000008 4 H -0.015354 0.009946 -0.000114 0.000294 5 C -0.640889 0.045205 0.008896 -0.014446 6 C 0.125883 -0.000226 0.060830 0.076347 7 H 0.010568 -0.001445 -0.008438 -0.020028 8 H 0.035297 -0.000942 -0.047547 -0.049460 9 C 0.007845 0.005984 0.045833 -0.035172 10 H -0.013356 -0.000964 -0.004603 -0.000208 11 H 0.013668 -0.000624 0.012882 -0.006325 12 C 0.003564 0.005023 -0.094076 -0.007290 13 H 0.000353 0.000225 -0.081348 -0.001185 14 H -0.000153 0.000309 0.068532 0.002626 15 C 0.049544 -0.027833 -0.001187 -0.001266 16 H 0.002024 0.000796 0.000230 0.000064 17 H 0.043341 -0.008255 -0.000806 0.000184 18 H -0.003923 0.000807 -0.000019 -0.000206 19 O 9.145134 0.115757 -0.000747 0.000628 20 H 0.115757 0.731267 -0.001214 -0.000079 21 O -0.000747 -0.001214 8.536116 -0.292623 22 O 0.000628 -0.000079 -0.292623 8.680097 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000093 -0.000297 -0.000253 -0.000095 0.000380 -0.001329 2 C -0.000297 0.001062 0.000247 0.000101 -0.003035 0.003107 3 H -0.000253 0.000247 -0.000197 -0.000149 0.000710 -0.000003 4 H -0.000095 0.000101 -0.000149 -0.000247 0.000285 -0.000451 5 C 0.000380 -0.003035 0.000710 0.000285 0.021845 -0.006656 6 C -0.001329 0.003107 -0.000003 -0.000451 -0.006656 -0.010366 7 H 0.001606 -0.000011 0.000541 -0.000024 -0.001998 0.007918 8 H 0.000250 -0.001601 0.000082 0.000108 0.002461 0.004612 9 C 0.000708 -0.000456 0.000289 0.000040 0.009437 -0.000525 10 H 0.000266 -0.000512 -0.000037 -0.000067 0.002768 -0.005522 11 H 0.000046 -0.000996 -0.000015 -0.000075 0.004654 -0.009888 12 C 0.000214 -0.000563 0.000088 -0.000038 0.002094 -0.007430 13 H 0.000038 0.000265 -0.000007 0.000012 -0.000536 0.002804 14 H 0.000031 0.000199 -0.000011 0.000019 -0.001858 0.004217 15 C -0.000804 0.000394 -0.000899 0.000423 -0.017849 0.011952 16 H -0.000116 -0.000133 -0.000309 0.000024 0.000058 -0.000615 17 H -0.000010 0.000245 0.000044 0.000101 -0.004833 0.005032 18 H -0.000044 0.000032 -0.000187 -0.000094 -0.000328 -0.000390 19 O -0.000299 0.001237 -0.000062 0.000090 -0.003975 0.001293 20 H 0.000240 -0.000560 0.000037 0.000099 0.000944 0.001213 21 O 0.000123 -0.000895 0.000011 -0.000066 0.002992 -0.009658 22 O -0.000731 0.001765 0.000026 0.000097 -0.003351 0.009994 7 8 9 10 11 12 1 H 0.001606 0.000250 0.000708 0.000266 0.000046 0.000214 2 C -0.000011 -0.001601 -0.000456 -0.000512 -0.000996 -0.000563 3 H 0.000541 0.000082 0.000289 -0.000037 -0.000015 0.000088 4 H -0.000024 0.000108 0.000040 -0.000067 -0.000075 -0.000038 5 C -0.001998 0.002461 0.009437 0.002768 0.004654 0.002094 6 C 0.007918 0.004612 -0.000525 -0.005522 -0.009888 -0.007430 7 H 0.006335 -0.006992 -0.008549 0.004662 0.001914 0.005460 8 H -0.006992 0.007381 -0.010704 0.004155 0.002795 0.006250 9 C -0.008549 -0.010704 0.057188 -0.019002 -0.010059 -0.004389 10 H 0.004662 0.004155 -0.019002 0.010433 0.012927 0.003945 11 H 0.001914 0.002795 -0.010059 0.012927 0.017729 -0.000137 12 C 0.005460 0.006250 -0.004389 0.003945 -0.000137 0.009093 13 H -0.002618 -0.003084 0.006853 -0.003475 0.001147 0.000293 14 H -0.002018 -0.003546 0.006448 -0.007502 -0.009439 -0.016017 15 C -0.006362 -0.000274 -0.005346 -0.003391 -0.004574 -0.002711 16 H 0.000413 0.000408 -0.000223 -0.000321 0.000096 0.000033 17 H -0.001507 -0.000410 -0.000349 -0.001855 -0.002567 -0.000860 18 H 0.000225 0.000011 -0.000357 -0.000071 -0.000222 0.000068 19 O 0.000295 -0.000102 -0.001066 -0.001646 -0.001177 -0.000415 20 H -0.000678 -0.000227 -0.000333 0.000127 0.000167 0.000056 21 O 0.003545 0.012487 -0.013972 0.012386 0.003586 -0.027225 22 O -0.001010 -0.014274 0.009245 -0.005657 -0.001926 0.014361 13 14 15 16 17 18 1 H 0.000038 0.000031 -0.000804 -0.000116 -0.000010 -0.000044 2 C 0.000265 0.000199 0.000394 -0.000133 0.000245 0.000032 3 H -0.000007 -0.000011 -0.000899 -0.000309 0.000044 -0.000187 4 H 0.000012 0.000019 0.000423 0.000024 0.000101 -0.000094 5 C -0.000536 -0.001858 -0.017849 0.000058 -0.004833 -0.000328 6 C 0.002804 0.004217 0.011952 -0.000615 0.005032 -0.000390 7 H -0.002618 -0.002018 -0.006362 0.000413 -0.001507 0.000225 8 H -0.003084 -0.003546 -0.000274 0.000408 -0.000410 0.000011 9 C 0.006853 0.006448 -0.005346 -0.000223 -0.000349 -0.000357 10 H -0.003475 -0.007502 -0.003391 -0.000321 -0.001855 -0.000071 11 H 0.001147 -0.009439 -0.004574 0.000096 -0.002567 -0.000222 12 C 0.000293 -0.016017 -0.002711 0.000033 -0.000860 0.000068 13 H -0.003162 0.003515 0.000532 -0.000009 0.000116 0.000007 14 H 0.003515 0.025497 0.000542 0.000055 0.000423 -0.000022 15 C 0.000532 0.000542 0.020041 0.000993 0.002965 0.001611 16 H -0.000009 0.000055 0.000993 -0.000717 0.000793 -0.000680 17 H 0.000116 0.000423 0.002965 0.000793 0.000173 0.001108 18 H 0.000007 -0.000022 0.001611 -0.000680 0.001108 -0.000676 19 O 0.000185 0.000348 0.002739 -0.000064 0.000941 -0.000049 20 H -0.000051 -0.000109 -0.000397 0.000060 -0.000206 0.000076 21 O -0.001286 0.004521 -0.001074 -0.000022 -0.000369 0.000027 22 O -0.005480 -0.001203 0.001420 0.000041 0.000288 -0.000013 19 20 21 22 1 H -0.000299 0.000240 0.000123 -0.000731 2 C 0.001237 -0.000560 -0.000895 0.001765 3 H -0.000062 0.000037 0.000011 0.000026 4 H 0.000090 0.000099 -0.000066 0.000097 5 C -0.003975 0.000944 0.002992 -0.003351 6 C 0.001293 0.001213 -0.009658 0.009994 7 H 0.000295 -0.000678 0.003545 -0.001010 8 H -0.000102 -0.000227 0.012487 -0.014274 9 C -0.001066 -0.000333 -0.013972 0.009245 10 H -0.001646 0.000127 0.012386 -0.005657 11 H -0.001177 0.000167 0.003586 -0.001926 12 C -0.000415 0.000056 -0.027225 0.014361 13 H 0.000185 -0.000051 -0.001286 -0.005480 14 H 0.000348 -0.000109 0.004521 -0.001203 15 C 0.002739 -0.000397 -0.001074 0.001420 16 H -0.000064 0.000060 -0.000022 0.000041 17 H 0.000941 -0.000206 -0.000369 0.000288 18 H -0.000049 0.000076 0.000027 -0.000013 19 O 0.002142 -0.000723 -0.001391 0.000837 20 H -0.000723 0.000023 0.000549 0.000004 21 O -0.001391 0.000549 0.476415 -0.161360 22 O 0.000837 0.000004 -0.161360 0.851261 Mulliken charges and spin densities: 1 2 1 H 0.258898 0.000018 2 C -1.591643 -0.000405 3 H 0.271888 -0.000054 4 H 0.252549 0.000092 5 C 2.345266 0.004210 6 C -0.735942 -0.000693 7 H 0.295397 0.001147 8 H 0.440504 -0.000211 9 C -0.423501 0.014878 10 H 0.286465 0.002610 11 H 0.214249 0.003987 12 C -0.326288 -0.017831 13 H 0.355710 -0.003940 14 H 0.228700 0.004091 15 C -1.370108 -0.000069 16 H 0.307403 -0.000234 17 H 0.272753 -0.000735 18 H 0.216496 0.000033 19 O -0.894191 -0.000862 20 H 0.124379 0.000309 21 O -0.197947 0.299323 22 O -0.331038 0.694336 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.808308 -0.000349 5 C 2.345266 0.004210 6 C -0.000042 0.000242 9 C 0.077214 0.021475 12 C 0.258123 -0.017680 15 C -0.573456 -0.001005 19 O -0.769812 -0.000553 21 O -0.197947 0.299323 22 O -0.331038 0.694336 APT charges: 1 1 H -0.017460 2 C -0.020768 3 H -0.002202 4 H -0.011431 5 C 0.521939 6 C -0.010277 7 H -0.025576 8 H -0.014786 9 C 0.032811 10 H 0.010915 11 H -0.014266 12 C 0.380698 13 H -0.005043 14 H -0.022118 15 C -0.004741 16 H -0.002183 17 H -0.001813 18 H -0.006849 19 O -0.628034 20 H 0.236511 21 O -0.282875 22 O -0.112453 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.051860 5 C 0.521939 6 C -0.050640 9 C 0.029461 12 C 0.353536 15 C -0.015585 19 O -0.391524 21 O -0.282875 22 O -0.112453 Electronic spatial extent (au): = 1635.2598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9026 Y= -1.4369 Z= -1.4837 Tot= 2.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4072 YY= -54.4023 ZZ= -57.0254 XY= 7.7305 XZ= -1.4643 YZ= 2.6563 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4622 YY= 3.5426 ZZ= 0.9196 XY= 7.7305 XZ= -1.4643 YZ= 2.6563 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7117 YYY= 1.5610 ZZZ= 3.0265 XYY= -2.3721 XXY= -15.5786 XXZ= -8.0041 XZZ= -9.0832 YZZ= 5.0440 YYZ= 6.2089 XYZ= 1.7454 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1506.8063 YYYY= -384.7337 ZZZZ= -209.0906 XXXY= 39.2583 XXXZ= 9.8202 YYYX= 4.2555 YYYZ= 4.5008 ZZZX= -1.3952 ZZZY= 11.4996 XXYY= -317.7336 XXZZ= -295.8111 YYZZ= -96.7168 XXYZ= 2.8305 YYXZ= 6.0469 ZZXY= 2.9224 N-N= 4.902669714267D+02 E-N=-2.060709606498D+03 KE= 4.593177290066D+02 Exact polarizability: 96.245 -1.104 91.802 -0.586 -1.476 78.687 Approx polarizability: 89.637 -2.662 99.768 -0.368 -2.554 91.850 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01061 0.00379 0.00354 2 C(13) -0.00006 -0.07248 -0.02586 -0.02418 3 H(1) 0.00000 0.01115 0.00398 0.00372 4 H(1) 0.00003 0.11473 0.04094 0.03827 5 C(13) 0.00114 1.28187 0.45740 0.42759 6 C(13) 0.00041 0.46601 0.16628 0.15544 7 H(1) -0.00004 -0.15976 -0.05701 -0.05329 8 H(1) 0.00046 2.04381 0.72928 0.68174 9 C(13) 0.01329 14.93709 5.32993 4.98248 10 H(1) -0.00004 -0.17710 -0.06319 -0.05907 11 H(1) 0.00092 4.10726 1.46557 1.37004 12 C(13) -0.01095 -12.31513 -4.39434 -4.10789 13 H(1) 0.00096 4.27138 1.52413 1.42478 14 H(1) 0.00221 9.88894 3.52862 3.29860 15 C(13) -0.00014 -0.15690 -0.05599 -0.05234 16 H(1) 0.00000 -0.00657 -0.00234 -0.00219 17 H(1) 0.00000 0.00357 0.00127 0.00119 18 H(1) -0.00001 -0.05098 -0.01819 -0.01700 19 O(17) 0.00002 -0.01029 -0.00367 -0.00343 20 H(1) 0.00000 0.00918 0.00328 0.00306 21 O(17) 0.04236 -25.67602 -9.16184 -8.56460 22 O(17) 0.04000 -24.24493 -8.65119 -8.08724 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002303 -0.000961 -0.001342 2 Atom 0.002028 -0.000955 -0.001073 3 Atom 0.001513 -0.000866 -0.000646 4 Atom 0.001245 -0.000594 -0.000650 5 Atom 0.005174 -0.002657 -0.002517 6 Atom 0.008645 -0.003754 -0.004891 7 Atom 0.003511 -0.002576 -0.000935 8 Atom 0.015910 -0.006847 -0.009064 9 Atom 0.024182 -0.008891 -0.015291 10 Atom 0.002715 -0.000713 -0.002002 11 Atom 0.000450 0.002469 -0.002919 12 Atom -0.000437 0.009416 -0.008979 13 Atom -0.008641 0.005908 0.002733 14 Atom -0.008268 0.015450 -0.007182 15 Atom 0.001229 -0.000163 -0.001066 16 Atom 0.001054 -0.000445 -0.000609 17 Atom 0.001210 -0.000224 -0.000986 18 Atom 0.000983 -0.000387 -0.000596 19 Atom 0.002322 -0.001145 -0.001177 20 Atom 0.002562 -0.001646 -0.000917 21 Atom 1.247228 -0.665915 -0.581314 22 Atom 2.284780 -1.242016 -1.042764 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001021 -0.000214 -0.000093 2 Atom 0.000301 -0.000354 -0.000058 3 Atom 0.000173 -0.000813 -0.000098 4 Atom 0.000165 -0.000057 -0.000018 5 Atom -0.000635 0.001131 -0.000007 6 Atom -0.005057 -0.003580 0.001004 7 Atom -0.002022 -0.004027 0.000926 8 Atom -0.000741 -0.001731 -0.000657 9 Atom -0.013628 -0.001459 0.000122 10 Atom -0.006294 0.004319 -0.002823 11 Atom -0.003900 -0.000952 0.001758 12 Atom -0.007916 -0.006183 0.007891 13 Atom -0.004880 -0.004944 0.013220 14 Atom -0.001630 0.000271 0.003052 15 Atom -0.000887 -0.000186 0.000000 16 Atom -0.000769 -0.000591 0.000242 17 Atom -0.001169 0.000025 -0.000046 18 Atom -0.000464 -0.000020 0.000003 19 Atom -0.000484 0.001178 -0.000142 20 Atom 0.000197 0.001839 0.000065 21 Atom 0.558298 0.732521 0.241520 22 Atom 1.015458 1.289238 0.362642 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.728 -0.260 -0.243 -0.0187 0.2692 0.9629 1 H(1) Bbb -0.0012 -0.664 -0.237 -0.222 -0.2814 0.9227 -0.2634 Bcc 0.0026 1.392 0.497 0.464 0.9594 0.2759 -0.0585 Baa -0.0011 -0.150 -0.054 -0.050 0.0931 0.1777 0.9797 2 C(13) Bbb -0.0010 -0.132 -0.047 -0.044 -0.1175 0.9790 -0.1664 Bcc 0.0021 0.282 0.100 0.094 0.9887 0.0996 -0.1120 Baa -0.0009 -0.503 -0.179 -0.168 0.2339 0.5255 0.8180 3 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.2266 0.8477 -0.4797 Bcc 0.0018 0.960 0.342 0.320 0.9455 0.0732 -0.3174 Baa -0.0007 -0.350 -0.125 -0.117 0.0051 0.2715 0.9624 4 H(1) Bbb -0.0006 -0.323 -0.115 -0.108 -0.0939 0.9583 -0.2699 Bcc 0.0013 0.673 0.240 0.224 0.9956 0.0890 -0.0304 Baa -0.0028 -0.373 -0.133 -0.124 0.1509 0.7563 -0.6366 5 C(13) Bbb -0.0026 -0.350 -0.125 -0.117 -0.0572 0.6496 0.7581 Bcc 0.0054 0.723 0.258 0.241 0.9869 -0.0780 0.1413 Baa -0.0059 -0.794 -0.283 -0.265 0.3625 0.4768 0.8008 6 C(13) Bbb -0.0054 -0.722 -0.258 -0.241 0.1528 0.8172 -0.5557 Bcc 0.0113 1.516 0.541 0.506 0.9194 -0.3238 -0.2234 Baa -0.0035 -1.845 -0.658 -0.616 0.5337 0.5341 0.6556 7 H(1) Bbb -0.0030 -1.586 -0.566 -0.529 -0.1046 0.8110 -0.5756 Bcc 0.0064 3.431 1.224 1.145 0.8392 -0.2386 -0.4887 Baa -0.0094 -5.005 -1.786 -1.670 0.0736 0.2703 0.9600 8 H(1) Bbb -0.0067 -3.559 -1.270 -1.187 0.0108 0.9623 -0.2718 Bcc 0.0161 8.564 3.056 2.857 0.9972 -0.0303 -0.0679 Baa -0.0154 -2.070 -0.739 -0.690 0.1049 0.2006 0.9740 9 C(13) Bbb -0.0137 -1.838 -0.656 -0.613 0.3223 0.9197 -0.2241 Bcc 0.0291 3.908 1.394 1.303 0.9408 -0.3374 -0.0318 Baa -0.0056 -2.994 -1.068 -0.999 0.6599 0.7152 -0.2303 10 H(1) Bbb -0.0042 -2.221 -0.792 -0.741 -0.1603 0.4334 0.8868 Bcc 0.0098 5.215 1.861 1.740 0.7340 -0.5483 0.4007 Baa -0.0035 -1.851 -0.661 -0.618 -0.1376 -0.3631 0.9215 11 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.7950 0.5145 0.3214 Bcc 0.0059 3.163 1.129 1.055 -0.5909 0.7768 0.2179 Baa -0.0129 -1.737 -0.620 -0.580 0.3222 -0.2116 0.9227 12 C(13) Bbb -0.0046 -0.615 -0.219 -0.205 0.8182 0.5525 -0.1591 Bcc 0.0175 2.352 0.839 0.785 -0.4761 0.8062 0.3511 Baa -0.0105 -5.597 -1.997 -1.867 0.9304 -0.0182 0.3660 13 H(1) Bbb -0.0089 -4.728 -1.687 -1.577 0.2766 0.6900 -0.6688 Bcc 0.0194 10.325 3.684 3.444 -0.2404 0.7235 0.6471 Baa -0.0086 -4.589 -1.637 -1.531 0.9012 0.1141 -0.4182 14 H(1) Bbb -0.0074 -3.926 -1.401 -1.309 0.4285 -0.0897 0.8991 Bcc 0.0160 8.514 3.038 2.840 -0.0651 0.9894 0.1297 Baa -0.0011 -0.146 -0.052 -0.049 0.1246 0.1190 0.9850 15 C(13) Bbb -0.0006 -0.078 -0.028 -0.026 0.4211 0.8926 -0.1611 Bcc 0.0017 0.224 0.080 0.075 0.8984 -0.4348 -0.0611 Baa -0.0008 -0.426 -0.152 -0.142 0.3346 0.0847 0.9385 16 H(1) Bbb -0.0008 -0.410 -0.146 -0.137 0.3253 0.9243 -0.1994 Bcc 0.0016 0.835 0.298 0.279 0.8844 -0.3720 -0.2817 Baa -0.0010 -0.530 -0.189 -0.177 0.1026 0.2139 0.9715 17 H(1) Bbb -0.0009 -0.465 -0.166 -0.155 0.4780 0.8459 -0.2367 Bcc 0.0019 0.995 0.355 0.332 0.8724 -0.4886 0.0155 Baa -0.0006 -0.318 -0.114 -0.106 0.0238 0.0374 0.9990 18 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 0.2926 0.9553 -0.0428 Bcc 0.0011 0.601 0.214 0.200 0.9559 -0.2933 -0.0118 Baa -0.0015 0.111 0.040 0.037 -0.2936 -0.0155 0.9558 19 O(17) Bbb -0.0012 0.088 0.031 0.029 0.1185 0.9916 0.0524 Bcc 0.0027 -0.199 -0.071 -0.066 0.9486 -0.1287 0.2893 Baa -0.0017 -0.915 -0.326 -0.305 -0.3892 0.2917 0.8738 20 H(1) Bbb -0.0016 -0.880 -0.314 -0.293 0.0792 0.9556 -0.2837 Bcc 0.0034 1.794 0.640 0.598 0.9178 0.0412 0.3950 Baa -0.8735 63.203 22.552 21.082 -0.1038 -0.6231 0.7753 21 O(17) Bbb -0.7892 57.106 20.377 19.048 -0.3979 0.7404 0.5418 Bcc 1.6627 -120.308 -42.929 -40.131 0.9116 0.2522 0.3247 Baa -1.5213 110.079 39.279 36.718 -0.1049 0.9080 -0.4055 22 O(17) Bbb -1.4786 106.990 38.177 35.688 -0.3854 0.3388 0.8583 Bcc 2.9999 -217.069 -77.456 -72.406 0.9168 0.2463 0.3145 --------------------------------------------------------------------------------- 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 --- 0.0004 0.0011 0.0012 2.8960 4.5117 9.7542 Low frequencies --- 36.9352 76.3456 79.8542 Diagonal vibrational polarizability: 49.8303642 12.8708463 70.5826248 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 -- 36.8776 76.3441 79.8497 Red. masses -- 4.4628 8.2072 4.2123 Frc consts -- 0.0036 0.0282 0.0158 IR Inten -- 3.3209 3.0825 0.9068 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.22 -0.24 0.04 0.07 0.18 -0.01 -0.14 2 6 -0.03 0.05 0.06 -0.19 0.09 0.01 0.10 -0.07 -0.10 3 1 -0.15 0.17 0.06 -0.23 0.14 0.01 0.05 -0.15 -0.09 4 1 0.01 0.00 -0.04 -0.17 0.15 -0.03 0.12 -0.12 -0.14 5 6 0.02 -0.01 0.02 -0.08 0.02 -0.01 0.03 0.02 0.02 6 6 -0.03 0.05 0.16 -0.09 -0.06 0.01 0.00 0.13 0.13 7 1 -0.13 0.10 0.16 -0.11 -0.13 0.01 -0.07 0.22 0.13 8 1 0.02 0.04 0.24 -0.11 -0.06 -0.05 0.05 0.12 0.24 9 6 0.00 0.04 0.18 -0.06 -0.04 0.10 -0.01 0.10 0.05 10 1 -0.04 0.10 0.19 -0.07 0.05 0.11 -0.14 0.11 0.07 11 1 0.04 0.03 0.24 -0.03 -0.07 0.18 0.09 0.12 0.10 12 6 0.01 -0.03 0.11 -0.06 -0.11 0.06 0.02 0.00 -0.14 13 1 0.05 -0.18 0.08 -0.04 -0.27 0.03 0.15 0.08 -0.14 14 1 0.01 0.01 0.21 -0.05 -0.07 0.18 0.06 -0.09 -0.31 15 6 -0.02 0.03 -0.19 0.00 0.08 -0.07 -0.10 -0.06 0.02 16 1 -0.13 0.14 -0.20 0.02 0.14 -0.08 -0.27 -0.15 0.04 17 1 0.04 -0.02 -0.23 0.05 0.03 -0.12 -0.08 0.02 0.17 18 1 0.02 0.00 -0.30 -0.01 0.13 -0.05 -0.05 -0.10 -0.14 19 8 0.17 -0.15 0.02 -0.06 -0.02 -0.01 0.15 0.08 0.02 20 1 0.24 -0.16 0.14 -0.12 -0.06 0.02 0.26 0.14 0.01 21 8 -0.05 0.07 -0.07 -0.12 -0.04 -0.10 -0.23 -0.16 -0.11 22 8 -0.09 -0.04 -0.25 0.60 0.07 0.02 0.04 -0.01 0.12 4 5 6 A A A Frequencies -- 145.8562 168.8337 235.9118 Red. masses -- 2.3979 3.1475 1.0958 Frc consts -- 0.0301 0.0529 0.0359 IR Inten -- 0.7665 3.0970 5.2876 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.09 0.27 0.03 0.08 -0.21 -0.01 -0.24 2 6 0.02 0.01 0.02 0.19 -0.02 0.09 -0.01 0.02 0.03 3 1 0.01 0.08 0.02 0.31 0.02 0.09 0.29 -0.13 0.05 4 1 0.03 0.01 0.01 0.15 -0.17 0.21 -0.12 0.19 0.30 5 6 0.05 -0.03 -0.03 -0.01 0.04 -0.04 0.00 0.00 -0.01 6 6 0.07 -0.09 -0.11 0.01 0.14 -0.12 0.01 -0.02 -0.02 7 1 0.13 -0.35 -0.11 0.03 0.09 -0.12 0.02 -0.08 -0.02 8 1 0.08 0.01 -0.36 0.03 0.16 -0.15 0.00 -0.01 -0.07 9 6 -0.02 0.08 0.13 0.06 0.14 -0.02 0.01 0.01 0.03 10 1 -0.11 0.35 0.17 0.18 0.19 -0.03 -0.02 0.09 0.05 11 1 -0.02 -0.05 0.41 0.08 0.14 -0.01 0.03 -0.02 0.11 12 6 0.00 0.04 -0.01 0.01 -0.07 0.14 0.02 0.01 -0.01 13 1 0.09 0.06 -0.02 -0.16 -0.28 0.13 0.06 0.04 -0.02 14 1 0.01 0.01 -0.09 0.17 -0.09 0.36 0.00 0.01 -0.05 15 6 0.14 0.02 -0.02 -0.11 -0.02 -0.04 0.00 0.00 -0.02 16 1 0.34 0.12 -0.04 -0.11 0.00 -0.04 -0.39 -0.22 0.02 17 1 0.08 -0.04 -0.17 -0.18 0.01 -0.06 0.24 0.07 0.31 18 1 0.09 0.03 0.18 -0.11 -0.11 -0.03 0.10 0.14 -0.43 19 8 -0.03 -0.05 -0.03 -0.14 -0.02 -0.04 -0.03 -0.03 0.00 20 1 -0.09 -0.07 -0.04 -0.03 0.03 -0.04 0.14 0.05 0.00 21 8 -0.15 -0.02 -0.02 -0.05 -0.04 0.04 0.01 0.00 0.00 22 8 -0.06 0.03 0.07 0.05 -0.08 -0.04 -0.01 0.01 0.01 7 8 9 A A A Frequencies -- 260.6752 283.8435 308.2392 Red. masses -- 1.4043 1.6265 1.0483 Frc consts -- 0.0562 0.0772 0.0587 IR Inten -- 2.3858 8.5693 87.5204 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.02 -0.42 -0.11 -0.01 -0.29 -0.07 -0.01 -0.05 2 6 0.03 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 0.00 0.02 3 1 0.44 -0.27 0.01 0.25 -0.20 -0.01 0.07 -0.02 0.03 4 1 -0.12 0.22 0.34 -0.09 0.09 0.19 -0.04 0.05 0.09 5 6 0.02 -0.01 0.00 -0.04 0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.02 0.03 -0.03 0.02 0.05 -0.01 -0.02 -0.01 7 1 -0.03 0.13 0.03 -0.08 0.00 0.05 0.00 -0.05 -0.01 8 1 0.02 -0.01 0.13 -0.03 0.01 0.06 -0.02 -0.02 -0.03 9 6 -0.03 -0.01 -0.06 0.03 0.01 0.11 0.00 -0.01 0.01 10 1 0.04 -0.14 -0.08 -0.07 0.11 0.13 -0.02 0.03 0.01 11 1 -0.08 0.03 -0.19 0.10 -0.01 0.22 0.00 -0.02 0.04 12 6 -0.07 -0.01 0.05 0.08 0.01 -0.05 0.00 0.00 -0.01 13 1 -0.14 -0.08 0.05 0.20 0.11 -0.06 0.02 0.02 -0.01 14 1 -0.02 -0.01 0.14 0.01 0.01 -0.19 -0.01 0.00 -0.03 15 6 0.08 0.02 0.00 -0.08 0.00 -0.06 -0.02 0.00 -0.01 16 1 0.26 0.12 -0.02 0.14 0.22 -0.10 0.15 0.12 -0.04 17 1 0.02 -0.03 -0.14 -0.26 -0.06 -0.32 -0.15 -0.04 -0.18 18 1 0.03 0.02 0.18 -0.14 -0.14 0.18 -0.07 -0.09 0.18 19 8 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 20 1 -0.07 -0.07 0.02 -0.40 -0.16 0.00 0.81 0.40 -0.03 21 8 -0.08 0.01 0.01 0.10 -0.02 -0.01 0.02 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 354.6991 359.2498 425.5695 Red. masses -- 2.9442 2.3386 3.2633 Frc consts -- 0.2182 0.1778 0.3482 IR Inten -- 13.9245 6.5422 11.8621 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.04 0.19 -0.36 -0.02 0.01 -0.15 -0.04 0.00 2 6 0.13 0.03 0.13 -0.12 0.11 0.04 -0.06 0.01 -0.02 3 1 0.28 0.16 0.13 -0.03 0.15 0.04 -0.14 0.00 -0.02 4 1 0.07 -0.13 0.29 -0.17 0.34 0.13 -0.04 0.14 -0.09 5 6 0.02 0.03 0.02 0.02 0.00 -0.01 0.05 -0.03 0.02 6 6 0.00 -0.15 -0.02 0.05 0.01 -0.10 0.10 -0.06 0.04 7 1 0.10 -0.30 -0.03 0.18 -0.12 -0.10 0.05 0.02 0.04 8 1 -0.10 -0.14 -0.21 0.03 0.05 -0.26 0.06 -0.11 0.13 9 6 -0.07 -0.14 0.01 0.03 0.06 -0.05 0.19 -0.10 0.00 10 1 -0.09 -0.15 0.01 0.06 0.12 -0.04 0.41 -0.37 -0.06 11 1 -0.14 -0.17 0.01 0.01 0.03 0.01 -0.01 -0.02 -0.32 12 6 -0.08 -0.02 -0.01 0.02 0.00 0.01 0.17 0.04 0.11 13 1 -0.04 0.01 -0.01 -0.04 -0.05 0.01 0.25 -0.06 0.07 14 1 -0.15 0.01 -0.04 0.08 -0.01 0.07 0.16 0.05 0.11 15 6 -0.09 0.01 -0.11 -0.13 -0.11 0.08 -0.05 -0.06 -0.07 16 1 -0.22 0.15 -0.12 -0.03 -0.17 0.09 -0.13 0.07 -0.09 17 1 -0.14 0.00 -0.18 -0.37 0.02 0.09 -0.13 -0.08 -0.17 18 1 -0.05 -0.14 -0.21 -0.16 -0.31 0.23 -0.02 -0.23 -0.13 19 8 0.11 0.19 0.01 0.16 -0.03 -0.01 -0.12 0.05 0.03 20 1 -0.21 0.07 -0.08 -0.11 -0.18 0.08 -0.05 0.12 -0.10 21 8 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.16 0.03 -0.07 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.05 0.10 0.03 13 14 15 A A A Frequencies -- 427.6759 478.1480 519.7886 Red. masses -- 2.1764 2.9487 2.7627 Frc consts -- 0.2345 0.3972 0.4398 IR Inten -- 0.3073 5.8176 6.0333 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.26 0.30 0.21 -0.21 0.03 0.08 -0.08 2 6 0.04 0.08 0.08 0.12 0.07 -0.08 0.04 0.07 -0.05 3 1 0.18 0.37 0.07 0.14 -0.08 -0.08 0.01 0.02 -0.05 4 1 -0.02 0.02 0.24 0.13 -0.10 -0.09 0.06 0.11 -0.09 5 6 0.01 -0.02 -0.15 -0.05 0.15 -0.02 0.05 0.04 0.00 6 6 -0.06 0.01 0.07 -0.05 -0.05 -0.03 0.05 -0.04 0.02 7 1 -0.34 0.22 0.07 -0.01 -0.20 -0.03 0.03 -0.09 0.02 8 1 0.01 -0.05 0.36 -0.22 -0.09 -0.17 0.04 -0.02 -0.03 9 6 0.00 -0.06 0.06 0.04 -0.13 0.04 -0.03 -0.02 0.02 10 1 0.00 -0.10 0.06 0.10 -0.18 0.02 0.04 -0.20 -0.01 11 1 0.00 -0.03 0.00 -0.01 -0.11 -0.04 -0.18 0.01 -0.16 12 6 0.02 0.00 0.00 0.04 -0.03 0.03 -0.01 0.17 0.01 13 1 0.11 0.05 -0.01 0.12 -0.09 0.00 0.18 0.63 0.07 14 1 -0.05 0.02 -0.07 -0.04 0.02 0.04 -0.10 0.05 -0.48 15 6 0.04 -0.08 0.07 -0.10 0.14 0.10 -0.02 0.00 0.01 16 1 0.18 -0.32 0.10 -0.01 -0.03 0.13 -0.06 -0.02 0.01 17 1 -0.03 0.03 0.21 -0.18 0.26 0.22 -0.12 0.07 0.04 18 1 0.00 -0.03 0.21 -0.13 0.14 0.20 -0.01 -0.10 -0.01 19 8 -0.02 0.01 -0.17 0.04 -0.17 -0.01 -0.05 -0.04 0.00 20 1 -0.01 0.03 -0.20 0.15 -0.22 0.28 0.03 -0.01 0.03 21 8 -0.01 0.01 -0.01 -0.03 0.02 -0.05 -0.09 -0.01 0.15 22 8 -0.01 0.02 0.00 -0.03 0.07 0.03 0.08 -0.16 -0.11 16 17 18 A A A Frequencies -- 563.8182 764.5957 788.1990 Red. masses -- 2.7603 1.5144 2.7394 Frc consts -- 0.5170 0.5216 1.0027 IR Inten -- 1.4563 2.4523 1.8954 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.12 -0.13 -0.01 -0.05 0.03 -0.05 -0.10 0.07 2 6 0.09 0.17 -0.09 -0.03 -0.05 0.02 -0.05 -0.09 0.04 3 1 -0.04 0.09 -0.10 -0.03 -0.06 0.02 -0.02 -0.05 0.04 4 1 0.13 0.36 -0.23 -0.03 -0.08 0.02 -0.07 -0.13 0.09 5 6 0.17 0.04 0.02 0.01 0.00 0.00 0.02 0.00 0.00 6 6 0.11 -0.03 0.08 0.08 -0.07 -0.03 0.18 -0.05 0.16 7 1 0.04 0.09 0.08 -0.03 0.41 -0.02 0.28 -0.30 0.15 8 1 0.15 -0.04 0.19 0.05 -0.23 0.43 0.28 0.10 -0.13 9 6 -0.08 -0.02 0.00 0.05 -0.04 -0.08 -0.05 0.08 0.03 10 1 -0.27 0.10 0.04 -0.10 0.44 0.00 -0.14 -0.32 0.00 11 1 -0.03 -0.08 0.18 0.05 -0.27 0.42 -0.15 0.17 -0.26 12 6 -0.12 -0.08 -0.04 0.01 0.02 -0.02 -0.03 0.05 -0.01 13 1 -0.27 -0.24 -0.05 -0.14 0.03 0.01 -0.17 -0.17 -0.03 14 1 -0.07 -0.04 0.18 0.06 0.01 0.04 0.14 0.02 0.21 15 6 0.00 -0.07 -0.02 -0.05 0.09 0.03 -0.07 0.14 0.04 16 1 -0.13 -0.04 -0.02 -0.09 0.10 0.03 -0.09 0.11 0.05 17 1 -0.22 0.04 -0.03 -0.10 0.12 0.03 -0.13 0.21 0.09 18 1 0.04 -0.38 -0.08 -0.05 0.03 0.02 -0.08 0.12 0.05 19 8 -0.12 -0.04 0.04 0.01 0.00 -0.03 -0.02 -0.02 -0.17 20 1 0.00 0.04 -0.02 -0.01 -0.02 -0.01 0.02 0.00 -0.16 21 8 0.05 0.00 -0.02 -0.04 0.02 0.05 0.04 -0.04 -0.04 22 8 -0.02 0.02 0.03 0.01 0.00 -0.02 0.00 -0.02 0.02 19 20 21 A A A Frequencies -- 864.5822 897.8340 946.8146 Red. masses -- 2.8652 2.0029 1.5153 Frc consts -- 1.2619 0.9513 0.8003 IR Inten -- 5.4047 1.7857 1.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.12 -0.02 0.18 0.15 0.01 -0.20 -0.23 0.21 2 6 0.02 0.06 -0.04 0.00 0.07 -0.07 0.07 0.01 -0.10 3 1 0.14 0.12 -0.04 0.22 0.22 -0.06 0.15 0.48 -0.11 4 1 -0.01 -0.10 0.05 -0.07 -0.19 0.13 0.00 0.24 0.07 5 6 -0.05 -0.01 -0.03 -0.11 -0.01 -0.02 -0.02 -0.10 -0.01 6 6 -0.06 -0.13 -0.01 0.03 -0.03 0.14 0.03 0.00 -0.02 7 1 -0.20 0.10 -0.01 0.27 -0.25 0.13 0.03 0.08 -0.02 8 1 -0.06 -0.20 0.22 -0.09 0.00 -0.15 0.12 0.02 0.05 9 6 -0.08 0.08 -0.04 0.06 0.01 -0.07 -0.01 0.00 0.01 10 1 -0.06 0.09 -0.04 -0.26 0.06 -0.03 0.09 0.00 0.00 11 1 -0.45 -0.06 -0.02 0.25 -0.01 0.11 -0.02 0.02 -0.03 12 6 0.08 0.24 0.07 0.06 -0.02 -0.08 -0.02 -0.02 0.02 13 1 -0.11 -0.19 0.02 -0.29 -0.07 -0.03 0.09 0.03 0.01 14 1 0.35 0.20 0.42 0.26 -0.06 0.13 -0.09 -0.01 -0.07 15 6 0.01 -0.02 -0.01 -0.02 -0.08 -0.04 -0.09 0.03 0.08 16 1 0.02 -0.05 -0.01 0.20 -0.15 -0.03 -0.08 0.37 0.02 17 1 0.02 -0.03 -0.01 0.20 -0.17 0.00 0.24 -0.26 -0.13 18 1 0.01 0.01 -0.01 -0.07 0.23 0.08 -0.07 0.36 -0.06 19 8 0.01 0.00 0.08 -0.01 0.00 0.02 0.00 -0.01 0.03 20 1 0.00 0.00 0.09 0.02 0.01 0.04 0.01 0.01 -0.02 21 8 0.06 -0.10 -0.11 -0.06 0.05 0.08 0.01 0.00 -0.01 22 8 0.00 -0.06 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 958.4199 984.3875 1003.3742 Red. masses -- 2.1483 2.1782 1.5237 Frc consts -- 1.1627 1.2436 0.9038 IR Inten -- 25.0221 20.8511 5.6424 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 -0.11 0.20 0.24 -0.15 -0.30 -0.25 0.03 2 6 0.07 0.03 0.05 -0.03 0.06 0.02 0.07 -0.06 0.04 3 1 -0.20 -0.19 0.05 0.00 -0.16 0.03 -0.23 -0.06 0.03 4 1 0.16 0.33 -0.21 -0.01 -0.14 -0.03 0.13 0.40 -0.17 5 6 0.01 0.00 0.14 -0.09 0.03 0.08 0.04 0.01 -0.04 6 6 -0.12 -0.01 0.02 0.10 0.07 0.01 -0.02 0.06 0.02 7 1 -0.06 -0.13 0.02 0.43 0.21 0.01 0.01 -0.12 0.02 8 1 -0.28 -0.04 -0.09 -0.01 0.01 0.01 -0.18 0.03 -0.13 9 6 0.00 -0.01 -0.05 0.04 -0.07 0.01 0.05 -0.08 0.00 10 1 -0.16 0.06 -0.02 0.20 0.16 0.02 -0.12 0.01 0.03 11 1 0.04 -0.04 0.06 -0.01 -0.15 0.15 0.09 -0.11 0.11 12 6 0.07 0.04 -0.02 -0.13 0.07 0.09 -0.03 0.09 -0.01 13 1 -0.11 -0.05 0.00 0.08 0.12 0.06 -0.20 -0.03 0.00 14 1 0.20 0.02 0.14 -0.36 0.15 -0.06 -0.01 0.13 0.16 15 6 0.01 -0.05 0.09 -0.02 -0.10 -0.01 -0.06 0.02 -0.07 16 1 -0.18 0.40 0.03 0.14 -0.04 -0.03 0.26 -0.28 -0.03 17 1 0.17 -0.30 -0.21 0.25 -0.27 -0.06 0.07 0.09 0.15 18 1 0.09 -0.05 -0.18 -0.05 0.20 0.02 -0.15 0.31 0.19 19 8 0.01 -0.01 -0.17 0.00 0.00 -0.08 0.00 0.01 0.04 20 1 0.02 -0.05 -0.06 0.02 -0.03 0.04 -0.04 0.04 -0.11 21 8 -0.02 0.01 0.02 0.04 -0.05 -0.08 0.00 -0.02 -0.02 22 8 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 1041.0691 1080.6230 1108.8632 Red. masses -- 1.7077 1.9991 2.0158 Frc consts -- 1.0905 1.3754 1.4603 IR Inten -- 6.9250 5.2186 0.5011 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.16 0.21 0.11 0.18 -0.17 -0.01 -0.02 0.02 2 6 -0.04 -0.06 -0.07 0.01 0.06 0.05 0.03 0.01 -0.02 3 1 0.18 0.29 -0.07 -0.09 -0.23 0.05 0.04 0.10 -0.03 4 1 -0.14 -0.17 0.22 0.07 0.00 -0.12 0.03 0.08 -0.01 5 6 0.03 0.05 -0.02 -0.01 -0.04 -0.03 0.02 -0.07 0.05 6 6 -0.04 0.06 0.03 -0.01 -0.12 -0.03 -0.11 -0.09 0.12 7 1 -0.02 -0.15 0.02 -0.45 -0.12 -0.02 0.22 -0.16 0.11 8 1 -0.14 0.07 -0.15 0.17 -0.10 0.16 -0.23 -0.10 -0.06 9 6 0.11 -0.06 0.01 0.16 0.08 0.07 0.04 0.10 -0.12 10 1 -0.01 0.04 0.03 0.28 -0.10 0.03 0.30 0.39 -0.11 11 1 0.29 -0.03 0.08 0.34 0.27 -0.19 0.22 0.09 0.04 12 6 -0.08 0.10 -0.01 -0.14 0.03 -0.08 -0.05 -0.03 0.10 13 1 -0.27 0.02 0.01 -0.31 -0.02 -0.07 0.17 0.23 0.11 14 1 -0.12 0.17 0.14 -0.06 0.03 0.04 -0.15 -0.08 -0.22 15 6 0.07 0.01 0.05 -0.04 0.00 0.02 0.02 0.06 -0.03 16 1 -0.22 0.19 0.03 -0.01 0.09 0.00 -0.01 -0.14 0.00 17 1 -0.15 0.03 -0.10 0.08 -0.10 -0.04 -0.16 0.23 0.11 18 1 0.16 -0.37 -0.16 -0.04 0.12 0.00 -0.01 -0.11 0.09 19 8 -0.01 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 -0.01 20 1 0.03 -0.05 0.18 -0.02 0.02 -0.08 -0.05 0.08 -0.34 21 8 0.00 -0.02 -0.03 0.01 0.00 0.00 0.02 -0.03 -0.04 22 8 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 28 29 30 A A A Frequencies -- 1142.8764 1202.3883 1232.4861 Red. masses -- 1.7141 1.7910 1.5854 Frc consts -- 1.3191 1.5256 1.4189 IR Inten -- 32.1816 3.7138 17.6201 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.27 0.15 0.00 0.04 -0.06 -0.07 -0.04 -0.05 2 6 0.04 -0.08 -0.01 -0.02 0.00 0.04 0.05 0.01 0.01 3 1 -0.09 0.09 -0.01 -0.08 -0.17 0.05 -0.08 0.02 0.00 4 1 0.00 0.15 0.04 0.01 -0.08 -0.03 0.08 0.18 -0.09 5 6 -0.02 0.16 0.01 0.04 0.04 -0.12 -0.11 -0.04 0.00 6 6 0.02 -0.09 0.02 0.03 0.00 0.04 0.00 -0.04 0.01 7 1 -0.01 0.01 0.03 -0.35 -0.25 0.03 0.00 -0.01 0.01 8 1 -0.18 -0.22 0.12 0.24 0.13 -0.06 0.45 0.15 0.05 9 6 0.02 0.09 0.00 -0.02 -0.01 -0.09 -0.04 -0.01 -0.04 10 1 0.21 0.04 -0.03 -0.40 0.02 -0.04 -0.12 0.04 -0.03 11 1 -0.16 0.06 -0.07 0.25 0.00 0.10 0.43 0.15 -0.01 12 6 -0.04 -0.04 -0.01 0.01 -0.02 0.13 0.05 0.00 0.02 13 1 0.04 0.02 -0.01 -0.08 0.36 0.22 0.18 -0.04 -0.01 14 1 0.06 -0.14 -0.12 0.05 -0.15 -0.19 -0.32 0.27 0.13 15 6 0.01 -0.06 -0.03 -0.03 -0.03 0.04 0.03 0.02 -0.02 16 1 0.12 -0.11 -0.03 -0.01 0.18 0.00 -0.05 -0.09 0.00 17 1 0.10 -0.10 -0.01 0.10 -0.15 -0.08 -0.08 0.09 0.02 18 1 0.00 0.03 -0.01 0.00 0.11 -0.08 0.02 -0.14 0.03 19 8 -0.02 0.03 -0.04 0.00 0.01 0.03 0.00 0.03 -0.02 20 1 0.10 -0.16 0.67 0.03 -0.04 0.20 0.06 -0.09 0.39 21 8 0.01 -0.01 0.01 0.02 -0.07 -0.03 -0.02 0.08 -0.04 22 8 0.00 0.02 -0.01 -0.01 0.07 -0.03 0.00 -0.09 0.05 31 32 33 A A A Frequencies -- 1242.8766 1260.7360 1308.3745 Red. masses -- 2.4201 2.2058 1.9923 Frc consts -- 2.2026 2.0657 2.0094 IR Inten -- 16.3186 50.5990 12.5151 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.03 0.03 0.13 0.01 0.19 -0.02 -0.01 -0.03 2 6 -0.06 -0.01 0.02 -0.05 -0.01 -0.07 0.02 0.00 0.00 3 1 0.02 -0.15 0.03 0.21 0.15 -0.06 -0.02 0.06 -0.01 4 1 -0.08 -0.25 0.08 -0.14 -0.14 0.19 0.01 0.06 -0.01 5 6 0.18 0.09 -0.09 0.14 0.02 0.23 -0.07 -0.01 0.01 6 6 -0.01 -0.02 0.06 -0.02 -0.02 -0.09 0.05 0.02 -0.02 7 1 -0.13 -0.16 0.05 -0.37 0.01 -0.09 -0.11 0.00 -0.02 8 1 -0.25 -0.09 -0.08 0.07 -0.03 0.08 -0.27 -0.15 0.03 9 6 -0.03 0.04 -0.07 -0.01 0.01 0.00 0.07 0.05 0.02 10 1 0.17 0.21 -0.08 -0.32 -0.17 0.02 -0.30 -0.24 0.03 11 1 -0.07 -0.01 0.01 0.32 0.15 -0.05 -0.27 -0.09 0.04 12 6 0.03 -0.03 -0.02 0.03 0.00 0.03 -0.01 -0.07 0.04 13 1 0.35 -0.17 -0.11 -0.07 0.12 0.08 -0.35 0.51 0.22 14 1 -0.34 0.25 0.11 -0.08 0.06 0.02 0.16 -0.23 -0.13 15 6 -0.07 -0.04 0.04 -0.06 -0.01 -0.08 0.03 0.01 0.00 16 1 0.10 0.20 -0.01 0.24 -0.18 -0.05 -0.07 -0.04 0.01 17 1 0.18 -0.20 -0.04 0.16 0.04 0.20 -0.06 0.03 -0.04 18 1 -0.04 0.25 -0.09 -0.14 0.16 0.19 0.03 -0.07 0.00 19 8 -0.01 -0.02 0.03 -0.01 0.00 -0.05 0.01 -0.01 0.01 20 1 -0.03 0.04 -0.14 0.02 -0.02 0.04 -0.02 0.03 -0.15 21 8 -0.02 0.13 -0.04 0.00 0.00 -0.02 0.01 0.13 -0.12 22 8 0.01 -0.13 0.07 0.00 0.00 0.00 0.00 -0.10 0.08 34 35 36 A A A Frequencies -- 1333.6426 1350.7041 1383.9954 Red. masses -- 1.2548 1.3973 1.3505 Frc consts -- 1.3149 1.5020 1.5241 IR Inten -- 20.0796 12.1314 8.7643 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.06 0.00 0.02 0.01 0.03 -0.09 -0.10 0.07 2 6 0.01 -0.01 0.01 -0.02 0.00 0.01 0.03 -0.01 -0.03 3 1 -0.07 -0.01 0.01 0.04 -0.06 0.01 -0.19 0.00 -0.03 4 1 0.00 -0.03 0.01 0.00 -0.04 -0.02 -0.06 -0.01 0.20 5 6 -0.01 0.08 -0.05 0.08 0.01 -0.02 -0.07 0.10 0.04 6 6 0.01 -0.05 -0.04 -0.09 -0.03 0.00 0.04 -0.01 0.01 7 1 0.39 0.33 -0.04 0.37 0.16 0.00 -0.29 -0.08 0.01 8 1 -0.27 -0.23 0.08 0.30 0.17 -0.01 0.26 0.13 -0.04 9 6 -0.05 0.02 0.04 -0.07 -0.06 0.04 -0.03 -0.04 -0.02 10 1 -0.26 -0.19 0.04 0.42 0.11 0.01 0.17 0.10 -0.03 11 1 0.45 0.30 -0.13 0.16 0.05 -0.01 0.08 -0.04 0.06 12 6 0.02 0.01 0.02 0.02 0.01 -0.02 -0.03 0.03 0.01 13 1 -0.02 0.07 0.04 -0.36 0.26 0.10 0.13 -0.11 -0.05 14 1 -0.09 0.09 0.06 0.40 -0.23 -0.03 0.23 -0.16 -0.07 15 6 0.00 -0.01 0.03 -0.03 0.00 0.00 -0.02 0.04 0.02 16 1 0.04 0.00 0.02 0.07 0.04 -0.01 0.16 -0.28 0.05 17 1 0.05 -0.09 -0.08 0.06 -0.03 0.03 0.21 -0.20 -0.17 18 1 0.04 -0.08 -0.10 -0.02 0.05 -0.01 0.06 -0.30 -0.13 19 8 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.04 0.01 20 1 -0.04 0.07 -0.29 0.02 -0.03 0.13 -0.06 0.09 -0.42 21 8 0.00 -0.02 0.00 0.00 0.04 -0.04 0.00 0.02 0.00 22 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 37 38 39 A A A Frequencies -- 1394.8954 1415.7005 1419.3272 Red. masses -- 1.3015 1.4428 1.4146 Frc consts -- 1.4921 1.7037 1.6790 IR Inten -- 6.1344 23.2654 13.5521 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.05 -0.04 -0.30 -0.19 0.24 0.23 0.14 -0.14 2 6 -0.02 -0.01 0.01 0.05 0.11 -0.03 -0.05 -0.07 0.04 3 1 0.08 0.05 0.01 -0.16 -0.45 -0.01 0.20 0.27 0.02 4 1 0.02 0.04 -0.08 -0.02 -0.40 0.18 0.04 0.28 -0.21 5 6 0.02 -0.02 -0.01 0.04 -0.08 -0.01 0.03 0.04 -0.01 6 6 -0.01 0.00 -0.02 -0.06 0.00 -0.01 -0.09 -0.03 0.00 7 1 0.09 0.06 -0.02 0.24 0.02 -0.01 0.25 0.03 0.00 8 1 -0.06 -0.03 0.01 0.03 0.02 0.06 0.32 0.14 0.07 9 6 0.03 -0.02 -0.01 0.07 0.02 0.00 0.10 0.03 -0.01 10 1 -0.28 -0.08 0.02 -0.25 -0.10 0.03 -0.29 -0.08 0.02 11 1 0.21 0.04 0.00 -0.16 -0.06 -0.01 -0.29 -0.11 -0.01 12 6 -0.12 0.06 0.04 -0.02 0.00 0.00 -0.01 -0.02 0.00 13 1 0.53 -0.28 -0.14 0.09 -0.02 -0.02 0.05 0.01 -0.01 14 1 0.49 -0.36 -0.12 -0.02 0.00 0.00 -0.13 0.06 0.02 15 6 0.01 -0.02 -0.01 -0.04 0.07 0.01 -0.04 0.04 0.03 16 1 -0.05 0.11 -0.02 0.12 -0.22 0.05 0.25 -0.19 0.04 17 1 -0.06 0.07 0.07 0.14 -0.10 -0.11 0.15 -0.15 -0.12 18 1 -0.02 0.08 0.05 0.01 -0.18 -0.07 0.05 -0.18 -0.21 19 8 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 20 1 0.01 -0.02 0.09 0.03 -0.04 0.21 -0.01 0.01 -0.04 21 8 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1437.4186 1478.6972 1485.2289 Red. masses -- 1.4342 1.0781 1.0960 Frc consts -- 1.7459 1.3889 1.4244 IR Inten -- 8.6757 0.2933 8.5163 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.08 0.09 -0.04 0.04 -0.23 0.00 0.02 -0.06 2 6 0.04 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 3 1 -0.28 -0.09 -0.03 -0.22 0.17 -0.02 -0.07 0.05 0.00 4 1 -0.09 -0.03 0.29 -0.03 -0.09 0.14 -0.01 -0.02 0.05 5 6 -0.02 0.09 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 6 6 -0.07 -0.05 0.00 0.00 0.05 -0.03 0.01 0.01 0.00 7 1 0.13 0.13 0.00 0.12 -0.39 -0.02 -0.01 -0.08 0.00 8 1 0.41 0.20 -0.04 -0.01 -0.12 0.39 0.00 -0.01 0.06 9 6 0.07 0.02 0.00 0.00 -0.04 0.02 -0.01 0.00 -0.01 10 1 -0.19 -0.02 0.02 -0.08 0.30 0.05 0.06 -0.04 -0.02 11 1 -0.20 -0.08 -0.02 -0.04 0.11 -0.29 0.01 -0.03 0.06 12 6 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.05 13 1 0.02 0.01 0.00 -0.06 -0.05 0.01 0.38 0.56 0.00 14 1 -0.07 0.03 0.01 0.01 -0.03 -0.08 0.18 0.09 0.67 15 6 0.04 -0.10 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 16 1 -0.14 0.34 -0.08 0.34 0.18 -0.04 0.06 0.03 -0.01 17 1 -0.21 0.17 0.20 -0.05 0.13 0.21 0.00 0.02 0.04 18 1 -0.02 0.30 0.10 0.07 -0.06 -0.27 0.01 -0.02 -0.04 19 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.06 -0.26 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1487.8389 1496.2704 1498.4378 Red. masses -- 1.0620 1.0664 1.0846 Frc consts -- 1.3851 1.4067 1.4348 IR Inten -- 1.2868 2.6045 2.0729 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.01 0.31 0.34 0.10 0.24 -0.11 -0.01 -0.18 2 6 -0.02 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 0.01 3 1 0.10 -0.23 0.00 -0.16 -0.20 -0.02 -0.05 0.15 0.00 4 1 -0.04 0.23 0.03 -0.12 0.34 0.27 0.02 -0.15 -0.01 5 6 0.00 0.01 0.00 0.00 -0.02 -0.01 0.02 0.03 0.00 6 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 -0.03 0.03 -0.03 7 1 0.03 -0.13 -0.01 0.09 -0.15 -0.01 0.20 -0.40 -0.03 8 1 0.01 -0.03 0.13 -0.04 -0.07 0.17 0.10 -0.08 0.45 9 6 0.01 -0.04 0.02 -0.02 0.03 -0.02 -0.01 0.02 -0.01 10 1 -0.15 0.42 0.08 0.14 -0.34 -0.07 0.08 -0.20 -0.04 11 1 -0.06 0.14 -0.40 0.12 -0.09 0.33 0.05 -0.07 0.20 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.04 0.09 0.01 -0.02 -0.06 -0.01 0.00 -0.04 -0.01 14 1 0.04 -0.01 0.08 -0.01 0.00 -0.05 -0.01 0.00 -0.03 15 6 0.03 0.01 0.01 0.00 -0.01 0.02 0.03 0.01 -0.01 16 1 -0.23 -0.25 0.06 0.18 -0.05 0.02 -0.40 -0.14 0.03 17 1 -0.15 -0.09 -0.31 -0.23 0.06 -0.08 0.09 -0.14 -0.18 18 1 -0.01 0.22 0.07 0.07 0.14 -0.27 -0.09 0.08 0.35 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 20 1 -0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 -0.06 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1508.0689 1521.1125 3038.2789 Red. masses -- 1.0971 1.0547 1.0484 Frc consts -- 1.4701 1.4378 5.7021 IR Inten -- 5.3665 7.1828 3.4092 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.19 0.34 0.24 0.06 0.23 -0.24 0.42 0.13 2 6 -0.02 0.03 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 3 1 0.52 -0.24 0.03 -0.03 -0.19 0.00 0.01 -0.03 -0.37 4 1 0.15 -0.05 -0.43 -0.06 0.28 0.11 0.31 0.00 0.12 5 6 -0.05 0.04 0.01 -0.01 0.00 -0.04 0.00 0.00 0.00 6 6 0.00 0.01 -0.02 0.00 0.01 0.00 -0.02 0.04 -0.03 7 1 0.03 -0.22 -0.01 0.06 -0.08 0.00 0.00 0.01 0.49 8 1 0.10 -0.02 0.22 -0.03 -0.04 0.09 0.20 -0.42 -0.15 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.06 -0.07 -0.02 -0.02 0.03 0.01 -0.01 0.01 -0.07 11 1 0.01 -0.04 0.09 -0.03 0.01 -0.04 -0.02 0.06 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.00 -0.03 0.00 -0.02 0.01 -0.04 0.00 0.00 0.00 16 1 0.16 0.16 -0.04 -0.11 0.28 -0.06 0.00 0.00 0.00 17 1 -0.07 0.10 0.15 0.47 -0.03 0.34 0.00 0.00 0.00 18 1 0.05 -0.01 -0.14 -0.08 -0.42 0.33 0.00 0.00 0.00 19 8 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.03 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3042.1951 3056.9597 3058.8610 Red. masses -- 1.0480 1.0407 1.0580 Frc consts -- 5.7145 5.7299 5.8324 IR Inten -- 28.3013 7.4049 18.7651 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.41 -0.13 0.04 -0.08 -0.02 0.01 -0.02 -0.01 2 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 0.36 0.00 0.00 0.05 0.00 0.00 0.02 4 1 -0.32 -0.01 -0.12 -0.06 0.00 -0.02 -0.01 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 -0.02 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 7 1 0.00 0.01 0.48 0.00 0.00 0.16 0.00 0.00 -0.16 8 1 0.20 -0.41 -0.15 0.04 -0.08 -0.03 0.01 -0.03 -0.01 9 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.06 0.01 10 1 -0.01 0.01 -0.08 0.02 -0.01 0.18 -0.05 0.03 -0.47 11 1 -0.03 0.08 0.04 0.10 -0.28 -0.14 -0.23 0.62 0.31 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.07 14 1 -0.01 -0.02 0.01 0.03 0.05 -0.02 -0.07 -0.13 0.05 15 6 0.00 0.01 0.00 0.02 -0.04 -0.02 0.01 -0.01 -0.01 16 1 -0.01 -0.02 -0.12 0.03 0.08 0.56 0.01 0.04 0.28 17 1 -0.04 -0.07 0.04 0.20 0.37 -0.23 0.08 0.14 -0.09 18 1 0.09 0.01 0.03 -0.48 -0.04 -0.14 -0.23 -0.02 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3078.0869 3080.4687 3109.3120 Red. masses -- 1.0772 1.0806 1.1017 Frc consts -- 6.0133 6.0417 6.2756 IR Inten -- 27.0931 6.8421 7.7737 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.03 -0.01 0.02 -0.04 -0.01 0.11 -0.20 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 0.02 3 1 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.01 -0.23 4 1 0.01 0.00 0.01 0.01 0.00 0.01 0.10 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 -0.04 0.02 -0.04 -0.05 0.01 -0.01 -0.02 7 1 0.00 -0.01 0.40 0.01 -0.01 0.48 0.00 0.00 0.21 8 1 -0.18 0.38 0.12 -0.21 0.43 0.14 -0.07 0.16 0.05 9 6 0.00 0.00 0.03 0.00 0.00 0.01 0.01 -0.03 -0.07 10 1 -0.05 0.04 -0.39 -0.02 0.01 -0.10 0.08 -0.07 0.68 11 1 0.00 0.00 0.00 0.03 -0.07 -0.03 -0.17 0.45 0.21 12 6 -0.03 -0.02 -0.03 0.03 0.03 0.03 -0.01 -0.01 0.00 13 1 0.08 -0.10 0.50 -0.08 0.10 -0.47 0.00 0.00 0.01 14 1 0.23 0.37 -0.14 -0.25 -0.41 0.15 0.10 0.16 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 17 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.02 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3113.9417 3130.7272 3136.0087 Red. masses -- 1.1002 1.1030 1.1022 Frc consts -- 6.2858 6.3695 6.3866 IR Inten -- 41.9539 0.3117 42.1857 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.54 0.16 0.04 -0.08 -0.04 0.02 -0.05 -0.03 2 6 0.05 -0.04 -0.05 -0.05 0.00 -0.05 -0.04 0.00 -0.05 3 1 -0.01 0.02 0.57 -0.02 0.02 0.42 -0.02 0.02 0.40 4 1 -0.31 -0.02 -0.13 0.57 0.02 0.21 0.49 0.02 0.18 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.04 8 1 -0.06 0.12 0.04 0.00 -0.01 0.00 -0.01 0.02 0.01 9 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.02 0.22 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.06 0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 14 1 0.03 0.06 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 0.04 0.00 0.05 -0.04 0.00 -0.06 16 1 0.00 0.00 -0.01 -0.01 -0.07 -0.45 0.02 0.08 0.53 17 1 0.01 0.02 -0.01 0.03 0.05 -0.02 -0.06 -0.10 0.05 18 1 -0.03 0.00 -0.01 -0.46 -0.03 -0.13 0.48 0.03 0.13 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3140.7693 3143.4916 3877.2664 Red. masses -- 1.1020 1.1099 1.0661 Frc consts -- 6.4048 6.4616 9.4428 IR Inten -- 24.8099 11.5960 18.8248 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.05 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.02 -0.02 0.16 0.00 0.00 0.00 11 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.06 -0.07 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 0.13 -0.13 0.68 0.00 0.00 0.00 14 1 0.01 0.02 -0.01 -0.35 -0.56 0.20 0.00 0.00 0.00 15 6 -0.06 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 -0.05 -0.27 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.34 0.66 -0.39 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.43 0.02 0.14 0.03 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 -0.86 -0.31 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 623.389282259.039062453.85787 X 0.99975 0.02120 -0.00736 Y -0.02113 0.99973 0.00938 Z 0.00756 -0.00923 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13894 0.03834 0.03530 Rotational constants (GHZ): 2.89505 0.79890 0.73547 Zero-point vibrational energy 501065.4 (Joules/Mol) 119.75749 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.06 109.84 114.89 209.85 242.91 (Kelvin) 339.42 375.05 408.39 443.49 510.33 516.88 612.30 615.33 687.95 747.86 811.21 1100.08 1134.04 1243.94 1291.78 1362.25 1378.95 1416.31 1443.63 1497.86 1554.77 1595.40 1644.34 1729.97 1773.27 1788.22 1813.92 1882.46 1918.81 1943.36 1991.26 2006.94 2036.87 2042.09 2068.12 2127.51 2136.91 2140.67 2152.80 2155.92 2169.77 2188.54 4371.40 4377.03 4398.28 4401.01 4428.67 4432.10 4473.60 4480.26 4504.41 4512.01 4518.86 4522.78 5578.51 Zero-point correction= 0.190846 (Hartree/Particle) Thermal correction to Energy= 0.201808 Thermal correction to Enthalpy= 0.202752 Thermal correction to Gibbs Free Energy= 0.153295 Sum of electronic and zero-point Energies= -461.855055 Sum of electronic and thermal Energies= -461.844093 Sum of electronic and thermal Enthalpies= -461.843149 Sum of electronic and thermal Free Energies= -461.892605 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.636 39.509 104.090 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.626 Vibrational 124.859 33.548 32.517 Vibration 1 0.594 1.982 5.420 Vibration 2 0.599 1.965 3.983 Vibration 3 0.600 1.963 3.895 Vibration 4 0.617 1.907 2.726 Vibration 5 0.625 1.881 2.448 Vibration 6 0.655 1.786 1.834 Vibration 7 0.669 1.745 1.657 Vibration 8 0.682 1.704 1.510 Vibration 9 0.698 1.658 1.372 Vibration 10 0.731 1.566 1.145 Vibration 11 0.734 1.556 1.125 Vibration 12 0.787 1.415 0.873 Vibration 13 0.789 1.410 0.866 Vibration 14 0.835 1.299 0.715 Vibration 15 0.875 1.206 0.610 Vibration 16 0.920 1.110 0.516 Q Log10(Q) Ln(Q) Total Bot 0.308430D-70 -70.510844 -162.357218 Total V=0 0.187027D+18 17.271904 39.770028 Vib (Bot) 0.384023D-84 -84.415642 -194.374200 Vib (Bot) 1 0.561186D+01 0.749107 1.724882 Vib (Bot) 2 0.269906D+01 0.431213 0.992905 Vib (Bot) 3 0.257920D+01 0.411485 0.947480 Vib (Bot) 4 0.139184D+01 0.143589 0.330626 Vib (Bot) 5 0.119409D+01 0.077037 0.177384 Vib (Bot) 6 0.832699D+00 -0.079512 -0.183083 Vib (Bot) 7 0.744862D+00 -0.127924 -0.294556 Vib (Bot) 8 0.675971D+00 -0.170072 -0.391606 Vib (Bot) 9 0.614087D+00 -0.211770 -0.487618 Vib (Bot) 10 0.518565D+00 -0.285197 -0.656691 Vib (Bot) 11 0.510459D+00 -0.292039 -0.672446 Vib (Bot) 12 0.410836D+00 -0.386331 -0.889561 Vib (Bot) 13 0.408146D+00 -0.389184 -0.896130 Vib (Bot) 14 0.350335D+00 -0.455516 -1.048865 Vib (Bot) 15 0.310598D+00 -0.507802 -1.169257 Vib (Bot) 16 0.274635D+00 -0.561245 -1.292314 Vib (V=0) 0.232865D+04 3.367105 7.753046 Vib (V=0) 1 0.613409D+01 0.787750 1.813861 Vib (V=0) 2 0.324499D+01 0.511213 1.177111 Vib (V=0) 3 0.312722D+01 0.495158 1.140144 Vib (V=0) 4 0.197892D+01 0.296429 0.682553 Vib (V=0) 5 0.179455D+01 0.253955 0.584752 Vib (V=0) 6 0.147128D+01 0.167696 0.386134 Vib (V=0) 7 0.139712D+01 0.145233 0.334411 Vib (V=0) 8 0.134080D+01 0.127362 0.293263 Vib (V=0) 9 0.129190D+01 0.111228 0.256113 Vib (V=0) 10 0.122035D+01 0.086486 0.199141 Vib (V=0) 11 0.121454D+01 0.084412 0.194366 Vib (V=0) 12 0.114714D+01 0.059615 0.137269 Vib (V=0) 13 0.114543D+01 0.058970 0.135782 Vib (V=0) 14 0.111052D+01 0.045526 0.104828 Vib (V=0) 15 0.108862D+01 0.036875 0.084909 Vib (V=0) 16 0.107046D+01 0.029570 0.068088 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.665446D+06 5.823113 13.408212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015135 0.000020940 0.000008312 2 6 0.000027762 -0.000020147 0.000008667 3 1 -0.000000482 -0.000010473 -0.000020171 4 1 -0.000027939 -0.000009432 0.000014319 5 6 0.000002593 0.000003190 0.000074926 6 6 0.000007514 -0.000000989 -0.000018863 7 1 0.000004830 0.000004154 -0.000033750 8 1 0.000010934 0.000024009 0.000007887 9 6 -0.000012000 0.000006082 0.000003776 10 1 -0.000007106 -0.000005746 0.000036063 11 1 -0.000007404 -0.000019976 -0.000008322 12 6 0.000014858 0.000036870 0.000030648 13 1 0.000004240 0.000000273 -0.000047971 14 1 0.000013435 -0.000013183 0.000001939 15 6 -0.000014313 0.000025512 0.000007779 16 1 0.000004938 -0.000003304 -0.000028189 17 1 0.000010758 -0.000014028 0.000017108 18 1 -0.000030060 -0.000004681 0.000002372 19 8 -0.000015568 -0.000069098 -0.000064083 20 1 0.000006539 0.000053047 0.000003247 21 8 -0.000009510 0.000023316 -0.000010835 22 8 0.000000845 -0.000026338 0.000015142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074926 RMS 0.000023293 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060741 RMS 0.000014962 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 --- 0.00162 0.00227 0.00277 0.00299 0.00339 Eigenvalues --- 0.00365 0.00472 0.03295 0.03688 0.03824 Eigenvalues --- 0.03897 0.04318 0.04441 0.04503 0.04557 Eigenvalues --- 0.04592 0.04627 0.06036 0.06718 0.06916 Eigenvalues --- 0.07337 0.07664 0.09332 0.10227 0.12149 Eigenvalues --- 0.12236 0.12541 0.12836 0.12976 0.13811 Eigenvalues --- 0.14308 0.14968 0.16353 0.18171 0.19138 Eigenvalues --- 0.20146 0.22460 0.22819 0.25890 0.27729 Eigenvalues --- 0.28350 0.29364 0.30406 0.32280 0.32980 Eigenvalues --- 0.33290 0.33558 0.33631 0.33722 0.34066 Eigenvalues --- 0.34162 0.34242 0.34371 0.34550 0.34858 Eigenvalues --- 0.34921 0.35609 0.37112 0.54009 0.54122 Angle between quadratic step and forces= 78.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086432 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06428 -0.00003 0.00000 -0.00009 -0.00009 2.06419 R2 2.06090 -0.00002 0.00000 -0.00005 -0.00005 2.06085 R3 2.05907 -0.00003 0.00000 -0.00010 -0.00010 2.05897 R4 2.88448 0.00002 0.00000 0.00007 0.00007 2.88454 R5 2.90377 -0.00003 0.00000 -0.00012 -0.00012 2.90365 R6 2.87605 -0.00001 0.00000 -0.00005 -0.00005 2.87600 R7 2.69902 0.00006 0.00000 0.00020 0.00020 2.69922 R8 2.06619 -0.00003 0.00000 -0.00010 -0.00010 2.06610 R9 2.06635 -0.00003 0.00000 -0.00007 -0.00007 2.06628 R10 2.87786 -0.00001 0.00000 -0.00003 -0.00003 2.87783 R11 2.06197 -0.00004 0.00000 -0.00009 -0.00009 2.06188 R12 2.06424 -0.00002 0.00000 -0.00007 -0.00007 2.06417 R13 2.86464 -0.00003 0.00000 -0.00009 -0.00009 2.86455 R14 2.05832 -0.00005 0.00000 -0.00013 -0.00013 2.05819 R15 2.05853 -0.00002 0.00000 -0.00006 -0.00006 2.05847 R16 2.73568 0.00001 0.00000 0.00004 0.00004 2.73573 R17 2.06059 -0.00003 0.00000 -0.00008 -0.00008 2.06051 R18 2.05771 -0.00002 0.00000 -0.00008 -0.00008 2.05763 R19 2.05864 -0.00003 0.00000 -0.00008 -0.00008 2.05856 R20 1.81178 -0.00005 0.00000 -0.00009 -0.00009 1.81169 R21 2.46085 0.00003 0.00000 0.00007 0.00007 2.46092 A1 1.88123 -0.00001 0.00000 -0.00001 -0.00001 1.88122 A2 1.89365 -0.00001 0.00000 -0.00009 -0.00009 1.89356 A3 1.93238 0.00000 0.00000 -0.00005 -0.00005 1.93233 A4 1.89621 -0.00001 0.00000 0.00001 0.00001 1.89622 A5 1.93801 0.00001 0.00000 0.00008 0.00008 1.93810 A6 1.92111 0.00001 0.00000 0.00006 0.00006 1.92117 A7 1.90935 0.00001 0.00000 0.00008 0.00008 1.90943 A8 1.92575 0.00001 0.00000 0.00006 0.00006 1.92581 A9 1.91430 0.00000 0.00000 -0.00005 -0.00005 1.91425 A10 1.95758 -0.00002 0.00000 -0.00002 -0.00002 1.95756 A11 1.91780 0.00000 0.00000 -0.00005 -0.00005 1.91775 A12 1.83787 0.00001 0.00000 -0.00003 -0.00003 1.83784 A13 1.90229 -0.00001 0.00000 -0.00009 -0.00009 1.90220 A14 1.88056 0.00000 0.00000 0.00003 0.00003 1.88059 A15 1.99875 0.00001 0.00000 0.00013 0.00013 1.99888 A16 1.85015 0.00000 0.00000 -0.00005 -0.00005 1.85010 A17 1.91553 -0.00001 0.00000 -0.00009 -0.00009 1.91544 A18 1.91048 0.00000 0.00000 0.00006 0.00006 1.91053 A19 1.91845 -0.00001 0.00000 0.00002 0.00002 1.91847 A20 1.92610 -0.00001 0.00000 -0.00005 -0.00005 1.92605 A21 1.98457 0.00003 0.00000 0.00017 0.00017 1.98473 A22 1.86259 0.00001 0.00000 -0.00001 -0.00001 1.86258 A23 1.90567 -0.00001 0.00000 -0.00009 -0.00009 1.90559 A24 1.86182 -0.00001 0.00000 -0.00005 -0.00005 1.86177 A25 1.96764 0.00000 0.00000 0.00006 0.00006 1.96769 A26 1.93957 0.00000 0.00000 -0.00004 -0.00004 1.93952 A27 1.93862 0.00001 0.00000 0.00008 0.00008 1.93870 A28 1.92117 0.00000 0.00000 0.00006 0.00006 1.92123 A29 1.86861 -0.00001 0.00000 -0.00010 -0.00010 1.86851 A30 1.82146 0.00000 0.00000 -0.00006 -0.00006 1.82140 A31 1.93000 0.00000 0.00000 0.00000 0.00000 1.93000 A32 1.93526 0.00001 0.00000 0.00014 0.00014 1.93540 A33 1.91982 -0.00001 0.00000 -0.00013 -0.00013 1.91969 A34 1.89918 -0.00001 0.00000 0.00000 0.00000 1.89918 A35 1.89586 0.00000 0.00000 -0.00002 -0.00002 1.89585 A36 1.88261 0.00000 0.00000 0.00000 0.00000 1.88261 A37 1.89538 0.00002 0.00000 0.00008 0.00008 1.89545 A38 1.96377 0.00000 0.00000 -0.00005 -0.00005 1.96372 D1 0.99261 0.00000 0.00000 0.00024 0.00024 0.99285 D2 -3.12900 -0.00001 0.00000 0.00032 0.00032 -3.12868 D3 -1.11205 0.00000 0.00000 0.00029 0.00029 -1.11176 D4 -1.09649 0.00001 0.00000 0.00024 0.00024 -1.09625 D5 1.06509 0.00000 0.00000 0.00031 0.00031 1.06540 D6 3.08203 0.00001 0.00000 0.00029 0.00029 3.08232 D7 3.08624 0.00000 0.00000 0.00014 0.00014 3.08638 D8 -1.03537 -0.00001 0.00000 0.00021 0.00021 -1.03515 D9 0.98158 0.00000 0.00000 0.00018 0.00018 0.98176 D10 0.99159 0.00000 0.00000 -0.00062 -0.00062 0.99097 D11 -1.00864 0.00000 0.00000 -0.00053 -0.00053 -1.00917 D12 -3.13864 -0.00001 0.00000 -0.00071 -0.00071 -3.13935 D13 -1.15115 0.00000 0.00000 -0.00075 -0.00075 -1.15190 D14 3.13181 0.00000 0.00000 -0.00066 -0.00066 3.13115 D15 1.00181 -0.00001 0.00000 -0.00084 -0.00084 1.00097 D16 3.09412 0.00000 0.00000 -0.00067 -0.00067 3.09345 D17 1.09389 0.00000 0.00000 -0.00058 -0.00058 1.09331 D18 -1.03610 -0.00001 0.00000 -0.00076 -0.00076 -1.03687 D19 -1.15410 0.00000 0.00000 0.00103 0.00103 -1.15307 D20 3.02082 0.00000 0.00000 0.00093 0.00093 3.02175 D21 0.93993 0.00000 0.00000 0.00092 0.00092 0.94085 D22 0.97934 0.00001 0.00000 0.00116 0.00116 0.98050 D23 -1.12892 0.00001 0.00000 0.00107 0.00107 -1.12786 D24 3.07337 0.00001 0.00000 0.00106 0.00106 3.07443 D25 3.06469 0.00000 0.00000 0.00107 0.00107 3.06576 D26 0.95642 0.00000 0.00000 0.00098 0.00098 0.95740 D27 -1.12446 0.00000 0.00000 0.00097 0.00097 -1.12350 D28 0.98482 0.00001 0.00000 0.00333 0.00333 0.98815 D29 -1.11472 0.00000 0.00000 0.00330 0.00330 -1.11141 D30 3.05689 0.00002 0.00000 0.00337 0.00337 3.06025 D31 0.84554 0.00000 0.00000 -0.00030 -0.00030 0.84525 D32 -1.20417 0.00001 0.00000 -0.00026 -0.00026 -1.20444 D33 2.98786 0.00000 0.00000 -0.00027 -0.00027 2.98758 D34 2.99138 0.00000 0.00000 -0.00040 -0.00040 2.99099 D35 0.94167 0.00000 0.00000 -0.00036 -0.00036 0.94131 D36 -1.14949 0.00000 0.00000 -0.00037 -0.00037 -1.14986 D37 -1.26806 0.00000 0.00000 -0.00047 -0.00047 -1.26854 D38 2.96541 0.00000 0.00000 -0.00044 -0.00044 2.96497 D39 0.87425 0.00000 0.00000 -0.00045 -0.00045 0.87380 D40 0.89864 0.00000 0.00000 -0.00032 -0.00032 0.89832 D41 3.06496 0.00000 0.00000 -0.00023 -0.00023 3.06473 D42 -1.19860 0.00000 0.00000 -0.00029 -0.00029 -1.19889 D43 3.04795 0.00000 0.00000 -0.00024 -0.00024 3.04771 D44 -1.06891 0.00000 0.00000 -0.00015 -0.00015 -1.06906 D45 0.95072 0.00000 0.00000 -0.00021 -0.00021 0.95051 D46 -1.22857 0.00000 0.00000 -0.00032 -0.00032 -1.22890 D47 0.93775 0.00000 0.00000 -0.00024 -0.00024 0.93751 D48 2.95737 0.00000 0.00000 -0.00029 -0.00029 2.95708 D49 1.66766 0.00000 0.00000 -0.00098 -0.00098 1.66668 D50 -0.48738 0.00000 0.00000 -0.00104 -0.00104 -0.48841 D51 -2.52407 0.00000 0.00000 -0.00103 -0.00103 -2.52511 Item Value Threshold Converged? 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 6 days 13 hours 32 minutes 14.0 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 03:46:36 2018.