Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9104478/Gau-29239.inp" -scrdir="/scratch/9104478/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 29244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=72gb %nprocshared=24 Will use up to 24 processors via shared memory. %chk=c5t-oh-avtz-r30.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.04402 1.79403 -0.42036 6 -1.04583 1.41362 -0.65526 1 -0.9672 1.28991 -1.74154 1 -0.29683 2.14091 -0.33171 6 -0.80715 0.0866 0.05822 6 0.49114 -0.63061 -0.35329 1 0.38555 -1.68709 -0.07185 1 0.57723 -0.61008 -1.44943 6 1.79929 -0.1118 0.26725 1 1.71427 -0.13017 1.35882 6 2.99279 -0.97669 -0.1454 1 2.86252 -2.01543 0.18029 1 3.91266 -0.58586 0.30179 1 3.11553 -0.98341 -1.23751 6 -0.99476 0.19497 1.56928 1 -2.01855 0.50788 1.79362 1 -0.30957 0.94306 1.98054 1 -0.80658 -0.7648 2.06412 8 -1.83674 -0.89772 -0.45384 8 -3.0814 -0.51218 -0.25427 8 2.04244 1.27129 -0.02948 1 2.26768 1.35347 -0.97086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.093 estimate D2E/DX2 ! ! R4 R(2,5) 1.5255 estimate D2E/DX2 ! ! R5 R(5,6) 1.5392 estimate D2E/DX2 ! ! R6 R(5,15) 1.5265 estimate D2E/DX2 ! ! R7 R(5,19) 1.5137 estimate D2E/DX2 ! ! R8 R(6,7) 1.0984 estimate D2E/DX2 ! ! R9 R(6,8) 1.0997 estimate D2E/DX2 ! ! R10 R(6,9) 1.538 estimate D2E/DX2 ! ! R11 R(9,10) 1.095 estimate D2E/DX2 ! ! R12 R(9,11) 1.5306 estimate D2E/DX2 ! ! R13 R(9,21) 1.4353 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0949 estimate D2E/DX2 ! ! R16 R(11,14) 1.099 estimate D2E/DX2 ! ! R17 R(15,16) 1.0938 estimate D2E/DX2 ! ! R18 R(15,17) 1.0947 estimate D2E/DX2 ! ! R19 R(15,18) 1.0961 estimate D2E/DX2 ! ! R20 R(19,20) 1.3182 estimate D2E/DX2 ! ! R21 R(21,22) 0.9714 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5153 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.293 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1764 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6206 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7388 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4621 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.3473 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.4571 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.5208 estimate D2E/DX2 ! ! A10 A(6,5,15) 113.6644 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.386 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.3037 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.3723 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.8936 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.8951 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3126 estimate D2E/DX2 ! ! A17 A(7,6,9) 107.6276 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2247 estimate D2E/DX2 ! ! A19 A(6,9,10) 109.2988 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.3358 estimate D2E/DX2 ! ! A21 A(6,9,21) 112.6892 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.651 estimate D2E/DX2 ! ! A23 A(10,9,21) 103.6152 estimate D2E/DX2 ! ! A24 A(11,9,21) 110.8964 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.2612 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.0764 estimate D2E/DX2 ! ! A27 A(9,11,14) 111.0045 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.4627 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.6185 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.3134 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.7772 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.0889 estimate D2E/DX2 ! ! A33 A(5,15,18) 111.3224 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.2595 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.5783 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.7441 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.6307 estimate D2E/DX2 ! ! A38 A(9,21,22) 108.7314 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 172.105 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -56.3084 estimate D2E/DX2 ! ! D3 D(1,2,5,19) 61.5956 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 52.0458 estimate D2E/DX2 ! ! D5 D(3,2,5,15) -176.3675 estimate D2E/DX2 ! ! D6 D(3,2,5,19) -58.4636 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -67.6843 estimate D2E/DX2 ! ! D8 D(4,2,5,15) 63.9023 estimate D2E/DX2 ! ! D9 D(4,2,5,19) -178.1937 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -160.2619 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -45.545 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 78.7761 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 68.7367 estimate D2E/DX2 ! ! D14 D(15,5,6,8) -176.5464 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -52.2253 estimate D2E/DX2 ! ! D16 D(19,5,6,7) -45.4978 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 69.219 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -166.4599 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 60.4693 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -58.6111 estimate D2E/DX2 ! ! D21 D(2,5,15,18) -179.2787 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -167.6034 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 73.3162 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -47.3514 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -57.5629 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -176.6433 estimate D2E/DX2 ! ! D27 D(19,5,15,18) 62.6891 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -58.8416 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -178.6689 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 62.3509 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 55.7545 estimate D2E/DX2 ! ! D32 D(5,6,9,11) 175.7911 estimate D2E/DX2 ! ! D33 D(5,6,9,21) -58.8742 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -65.0729 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 54.9636 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -179.7017 estimate D2E/DX2 ! ! D37 D(8,6,9,10) 179.9075 estimate D2E/DX2 ! ! D38 D(8,6,9,11) -60.0559 estimate D2E/DX2 ! ! D39 D(8,6,9,21) 65.2788 estimate D2E/DX2 ! ! D40 D(6,9,11,12) -60.0986 estimate D2E/DX2 ! ! D41 D(6,9,11,13) 179.6357 estimate D2E/DX2 ! ! D42 D(6,9,11,14) 59.7228 estimate D2E/DX2 ! ! D43 D(10,9,11,12) 60.3203 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -59.9455 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -179.8583 estimate D2E/DX2 ! ! D46 D(21,9,11,12) 173.574 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 53.3083 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -66.6046 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -70.6771 estimate D2E/DX2 ! ! D50 D(10,9,21,22) 171.2992 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 54.8958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044024 1.794033 -0.420363 2 6 0 -1.045828 1.413622 -0.655259 3 1 0 -0.967195 1.289912 -1.741540 4 1 0 -0.296834 2.140909 -0.331714 5 6 0 -0.807149 0.086596 0.058217 6 6 0 0.491140 -0.630610 -0.353293 7 1 0 0.385553 -1.687087 -0.071852 8 1 0 0.577233 -0.610079 -1.449426 9 6 0 1.799291 -0.111799 0.267245 10 1 0 1.714272 -0.130174 1.358818 11 6 0 2.992792 -0.976693 -0.145400 12 1 0 2.862515 -2.015427 0.180291 13 1 0 3.912660 -0.585855 0.301791 14 1 0 3.115528 -0.983414 -1.237514 15 6 0 -0.994760 0.194967 1.569284 16 1 0 -2.018548 0.507879 1.793616 17 1 0 -0.309567 0.943062 1.980539 18 1 0 -0.806583 -0.764803 2.064115 19 8 0 -1.836741 -0.897724 -0.453843 20 8 0 -3.081398 -0.512180 -0.254265 21 8 0 2.042440 1.271289 -0.029475 22 1 0 2.267675 1.353470 -0.970861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093748 0.000000 3 H 1.777416 1.096127 0.000000 4 H 1.783495 1.092987 1.777973 0.000000 5 C 2.161999 1.525455 2.170878 2.152364 0.000000 6 C 3.508625 2.575333 2.782512 2.881438 1.539246 7 H 4.259401 3.464623 3.671554 3.897016 2.141356 8 H 3.702663 2.713005 2.465878 3.095353 2.162142 9 C 4.344660 3.357473 3.695058 3.134834 2.622324 10 H 4.581795 3.749395 4.338102 3.472789 2.845367 11 C 5.755175 4.720595 4.833907 4.536055 3.951151 12 H 6.240745 5.266086 5.411597 5.245833 4.230820 13 H 6.455034 5.431432 5.613082 5.055335 4.773690 14 H 5.916327 4.837529 4.700072 4.714455 4.267462 15 C 2.759830 2.536990 3.487294 2.808484 1.526521 16 H 2.560575 2.786314 3.770179 3.185610 2.157910 17 H 3.081692 2.776858 3.795610 2.604134 2.162509 18 H 3.775120 3.492530 4.327893 3.800395 2.179107 19 O 2.699934 2.451210 2.683286 3.408742 1.513655 20 O 2.534236 2.830734 3.151091 3.846905 2.372422 21 O 4.138266 3.154245 3.462574 2.513919 3.087288 22 H 4.368969 3.329043 3.326014 2.757766 3.481166 6 7 8 9 10 6 C 0.000000 7 H 1.098409 0.000000 8 H 1.099700 1.759090 0.000000 9 C 1.538015 2.143636 2.165333 0.000000 10 H 2.162825 2.497256 3.067475 1.095033 0.000000 11 C 2.534020 2.703288 2.769443 1.530608 2.147994 12 H 2.797472 2.511319 3.139028 2.182156 2.502312 13 H 3.483954 3.713867 3.767283 2.166160 2.481504 14 H 2.791725 3.050686 2.574340 2.180938 3.071234 15 C 2.566277 2.853194 3.497409 3.097762 2.736579 16 H 3.493409 3.752006 4.301771 4.158089 3.811838 17 H 2.926491 3.407812 3.868245 2.914685 2.373667 18 H 2.746990 2.614221 3.779399 3.231986 2.693494 19 O 2.345312 2.389059 2.627013 3.789245 4.060119 20 O 3.575872 3.665164 3.850140 4.924774 5.074093 21 O 2.475603 3.391026 2.775363 1.435304 1.999788 22 H 2.733869 3.687219 2.634795 1.974665 2.816888 11 12 13 14 15 11 C 0.000000 12 H 1.096364 0.000000 13 H 1.094939 1.777988 0.000000 14 H 1.099010 1.771789 1.778464 0.000000 15 C 4.495943 4.657651 5.128254 5.114799 0.000000 16 H 5.574699 5.726663 6.212972 6.145766 1.093792 17 H 4.371573 4.696345 4.794057 5.079218 1.094653 18 H 4.400239 4.309888 5.040740 5.131423 1.096096 19 O 4.840017 4.871796 5.807225 5.014624 2.448663 20 O 6.092898 6.146437 7.016514 6.292117 2.859973 21 O 2.443365 3.393969 2.656397 2.773907 3.597094 22 H 2.576207 3.609495 2.843695 2.500197 4.293943 16 17 18 19 20 16 H 0.000000 17 H 1.773398 0.000000 18 H 1.778131 1.780678 0.000000 19 O 2.657037 3.412766 2.723785 0.000000 20 O 2.522694 3.846443 3.257835 1.318198 0.000000 21 O 4.516423 3.111242 4.079917 4.464611 5.430010 22 H 5.170016 3.939717 4.811364 4.709715 5.710231 21 22 21 O 0.000000 22 H 0.971438 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.044024 1.794033 -0.420363 2 6 0 -1.045828 1.413622 -0.655259 3 1 0 -0.967195 1.289912 -1.741540 4 1 0 -0.296834 2.140909 -0.331714 5 6 0 -0.807149 0.086596 0.058217 6 6 0 0.491140 -0.630610 -0.353293 7 1 0 0.385553 -1.687087 -0.071852 8 1 0 0.577233 -0.610079 -1.449426 9 6 0 1.799291 -0.111799 0.267245 10 1 0 1.714272 -0.130174 1.358818 11 6 0 2.992792 -0.976693 -0.145400 12 1 0 2.862515 -2.015427 0.180291 13 1 0 3.912660 -0.585855 0.301791 14 1 0 3.115528 -0.983414 -1.237514 15 6 0 -0.994760 0.194967 1.569284 16 1 0 -2.018548 0.507879 1.793616 17 1 0 -0.309567 0.943062 1.980539 18 1 0 -0.806583 -0.764803 2.064115 19 8 0 -1.836741 -0.897724 -0.453843 20 8 0 -3.081398 -0.512180 -0.254265 21 8 0 2.042440 1.271289 -0.029475 22 1 0 2.267675 1.353470 -0.970861 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0068304 0.8868155 0.8256586 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 499.1275750894 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 = 499.1124610932 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.90D-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) = -462.048728487 A.U. after 19 cycles NFock= 19 Conv=0.48D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36151 -19.31681 -19.26441 -10.36664 -10.35577 Alpha occ. eigenvalues -- -10.30101 -10.29092 -10.28671 -10.28096 -1.28279 Alpha occ. eigenvalues -- -1.13337 -0.98613 -0.89339 -0.86433 -0.80107 Alpha occ. eigenvalues -- -0.79836 -0.71856 -0.66608 -0.59867 -0.59145 Alpha occ. eigenvalues -- -0.59092 -0.57512 -0.55040 -0.52724 -0.52393 Alpha occ. eigenvalues -- -0.51864 -0.48443 -0.48090 -0.47476 -0.46733 Alpha occ. eigenvalues -- -0.45572 -0.43680 -0.42890 -0.41491 -0.37414 Alpha occ. eigenvalues -- -0.36012 -0.35852 Alpha virt. eigenvalues -- 0.02559 0.03411 0.03712 0.04160 0.05073 Alpha virt. eigenvalues -- 0.05287 0.05694 0.05896 0.06606 0.07440 Alpha virt. eigenvalues -- 0.07703 0.08120 0.09403 0.10269 0.10336 Alpha virt. eigenvalues -- 0.11004 0.11374 0.11485 0.11937 0.12205 Alpha virt. eigenvalues -- 0.13079 0.13280 0.13579 0.14000 0.14265 Alpha virt. eigenvalues -- 0.14525 0.14998 0.15481 0.15806 0.16763 Alpha virt. eigenvalues -- 0.16932 0.17723 0.18207 0.18581 0.18855 Alpha virt. eigenvalues -- 0.19277 0.19466 0.20447 0.20959 0.21397 Alpha virt. eigenvalues -- 0.21829 0.22162 0.22945 0.23188 0.23432 Alpha virt. eigenvalues -- 0.24192 0.24988 0.25192 0.25502 0.25896 Alpha virt. eigenvalues -- 0.26391 0.27065 0.27567 0.27977 0.28687 Alpha virt. eigenvalues -- 0.29107 0.29721 0.29942 0.30531 0.30949 Alpha virt. eigenvalues -- 0.31253 0.31632 0.31789 0.32569 0.33442 Alpha virt. eigenvalues -- 0.33585 0.34013 0.34685 0.35030 0.35305 Alpha virt. eigenvalues -- 0.35639 0.36202 0.36840 0.37606 0.37953 Alpha virt. eigenvalues -- 0.38056 0.38391 0.38877 0.39152 0.40010 Alpha virt. eigenvalues -- 0.40286 0.40784 0.41045 0.41467 0.41831 Alpha virt. eigenvalues -- 0.42040 0.42910 0.43345 0.43526 0.43935 Alpha virt. eigenvalues -- 0.43994 0.44656 0.45027 0.45883 0.46206 Alpha virt. eigenvalues -- 0.46589 0.47463 0.47556 0.47872 0.48223 Alpha virt. eigenvalues -- 0.48608 0.49320 0.49879 0.50300 0.50870 Alpha virt. eigenvalues -- 0.51314 0.51782 0.52632 0.52891 0.53098 Alpha virt. eigenvalues -- 0.53577 0.54066 0.54855 0.55488 0.56003 Alpha virt. eigenvalues -- 0.56184 0.56564 0.57356 0.57761 0.59112 Alpha virt. eigenvalues -- 0.59284 0.59835 0.60411 0.60823 0.61332 Alpha virt. eigenvalues -- 0.62665 0.62780 0.63274 0.63837 0.64130 Alpha virt. eigenvalues -- 0.64931 0.65603 0.67009 0.67630 0.67975 Alpha virt. eigenvalues -- 0.68882 0.69365 0.69926 0.70199 0.71110 Alpha virt. eigenvalues -- 0.71377 0.72570 0.72980 0.73799 0.74045 Alpha virt. eigenvalues -- 0.75175 0.75780 0.76327 0.77061 0.77474 Alpha virt. eigenvalues -- 0.77598 0.79121 0.79768 0.79823 0.80353 Alpha virt. eigenvalues -- 0.81030 0.81363 0.82342 0.83273 0.83813 Alpha virt. eigenvalues -- 0.84055 0.85263 0.86314 0.86595 0.86758 Alpha virt. eigenvalues -- 0.87176 0.87864 0.88099 0.88563 0.89371 Alpha virt. eigenvalues -- 0.89965 0.90394 0.91036 0.91055 0.91954 Alpha virt. eigenvalues -- 0.92895 0.92943 0.93566 0.94183 0.94852 Alpha virt. eigenvalues -- 0.95160 0.95659 0.96339 0.96586 0.97061 Alpha virt. eigenvalues -- 0.97981 0.99017 0.99724 1.00039 1.00825 Alpha virt. eigenvalues -- 1.01188 1.02002 1.02585 1.03525 1.03939 Alpha virt. eigenvalues -- 1.04400 1.04843 1.05813 1.07055 1.07196 Alpha virt. eigenvalues -- 1.07726 1.08702 1.08935 1.09319 1.10201 Alpha virt. eigenvalues -- 1.10392 1.11454 1.12182 1.12645 1.13040 Alpha virt. eigenvalues -- 1.13891 1.14672 1.15597 1.15747 1.16185 Alpha virt. eigenvalues -- 1.16921 1.17949 1.19314 1.19812 1.19929 Alpha virt. eigenvalues -- 1.20950 1.21699 1.22148 1.23090 1.23735 Alpha virt. eigenvalues -- 1.24219 1.25136 1.25626 1.26918 1.27168 Alpha virt. eigenvalues -- 1.28295 1.28679 1.30127 1.30751 1.31462 Alpha virt. eigenvalues -- 1.32245 1.33127 1.33636 1.34672 1.34958 Alpha virt. eigenvalues -- 1.35986 1.36620 1.37066 1.37606 1.37954 Alpha virt. eigenvalues -- 1.38761 1.40036 1.40344 1.41182 1.41770 Alpha virt. eigenvalues -- 1.42130 1.42632 1.43515 1.44328 1.45662 Alpha virt. eigenvalues -- 1.47057 1.47286 1.47701 1.47936 1.49815 Alpha virt. eigenvalues -- 1.50288 1.50640 1.52009 1.53667 1.54059 Alpha virt. eigenvalues -- 1.54656 1.55452 1.55719 1.56860 1.57051 Alpha virt. eigenvalues -- 1.57951 1.58579 1.58780 1.59837 1.59917 Alpha virt. eigenvalues -- 1.60612 1.60855 1.61395 1.62606 1.62985 Alpha virt. eigenvalues -- 1.63564 1.63983 1.64662 1.66025 1.66603 Alpha virt. eigenvalues -- 1.66886 1.67536 1.67843 1.68045 1.69283 Alpha virt. eigenvalues -- 1.69712 1.70565 1.71368 1.72160 1.72794 Alpha virt. eigenvalues -- 1.73854 1.74254 1.75139 1.75550 1.76183 Alpha virt. eigenvalues -- 1.77273 1.77966 1.79004 1.79380 1.80048 Alpha virt. eigenvalues -- 1.81464 1.81595 1.82372 1.82591 1.84011 Alpha virt. eigenvalues -- 1.84866 1.85449 1.86063 1.87837 1.87983 Alpha virt. eigenvalues -- 1.88570 1.89485 1.90363 1.90906 1.91355 Alpha virt. eigenvalues -- 1.92785 1.93224 1.94498 1.95336 1.96761 Alpha virt. eigenvalues -- 1.97295 1.98969 1.99625 2.00956 2.01131 Alpha virt. eigenvalues -- 2.02256 2.02834 2.03466 2.05003 2.05360 Alpha virt. eigenvalues -- 2.05964 2.07856 2.08489 2.09393 2.09922 Alpha virt. eigenvalues -- 2.10417 2.11233 2.11853 2.14285 2.14563 Alpha virt. eigenvalues -- 2.15459 2.17212 2.18470 2.18829 2.19704 Alpha virt. eigenvalues -- 2.20648 2.21018 2.21855 2.22324 2.24104 Alpha virt. eigenvalues -- 2.24704 2.25159 2.26430 2.27756 2.28425 Alpha virt. eigenvalues -- 2.28590 2.30599 2.31521 2.32676 2.33168 Alpha virt. eigenvalues -- 2.35857 2.36057 2.36654 2.38520 2.39114 Alpha virt. eigenvalues -- 2.40456 2.42887 2.43653 2.45798 2.47393 Alpha virt. eigenvalues -- 2.48282 2.51153 2.51984 2.52507 2.54131 Alpha virt. eigenvalues -- 2.56042 2.57214 2.58463 2.59653 2.61814 Alpha virt. eigenvalues -- 2.63926 2.66183 2.68030 2.68662 2.69050 Alpha virt. eigenvalues -- 2.71383 2.72304 2.74965 2.76346 2.78107 Alpha virt. eigenvalues -- 2.80082 2.81940 2.82621 2.87932 2.89193 Alpha virt. eigenvalues -- 2.91364 2.92302 2.96361 2.97406 3.00010 Alpha virt. eigenvalues -- 3.01224 3.01581 3.02836 3.04766 3.07805 Alpha virt. eigenvalues -- 3.12394 3.13045 3.15322 3.18164 3.21299 Alpha virt. eigenvalues -- 3.22279 3.23354 3.27110 3.27916 3.28321 Alpha virt. eigenvalues -- 3.30870 3.31716 3.34005 3.34218 3.34628 Alpha virt. eigenvalues -- 3.36298 3.37752 3.40871 3.42179 3.42983 Alpha virt. eigenvalues -- 3.44258 3.45472 3.46116 3.47601 3.48639 Alpha virt. eigenvalues -- 3.50490 3.50864 3.52094 3.52749 3.54298 Alpha virt. eigenvalues -- 3.55600 3.56584 3.57142 3.57631 3.58799 Alpha virt. eigenvalues -- 3.59274 3.59939 3.62292 3.63120 3.64087 Alpha virt. eigenvalues -- 3.64175 3.65680 3.66565 3.66831 3.67957 Alpha virt. eigenvalues -- 3.69552 3.70666 3.71734 3.72851 3.73487 Alpha virt. eigenvalues -- 3.75292 3.75607 3.77393 3.78128 3.79237 Alpha virt. eigenvalues -- 3.80611 3.81455 3.82395 3.83670 3.84717 Alpha virt. eigenvalues -- 3.85510 3.87013 3.88125 3.90060 3.90810 Alpha virt. eigenvalues -- 3.91420 3.92526 3.92944 3.93701 3.95510 Alpha virt. eigenvalues -- 3.97291 3.98208 3.98427 3.99056 4.01163 Alpha virt. eigenvalues -- 4.02409 4.03041 4.03531 4.06101 4.06592 Alpha virt. eigenvalues -- 4.06801 4.08424 4.08640 4.10150 4.10589 Alpha virt. eigenvalues -- 4.14136 4.14833 4.15993 4.16930 4.18403 Alpha virt. eigenvalues -- 4.20130 4.20912 4.22412 4.23580 4.24750 Alpha virt. eigenvalues -- 4.28146 4.28921 4.29614 4.32834 4.34871 Alpha virt. eigenvalues -- 4.36734 4.38082 4.38436 4.39453 4.40431 Alpha virt. eigenvalues -- 4.42643 4.43867 4.44840 4.47070 4.48237 Alpha virt. eigenvalues -- 4.49136 4.50024 4.51288 4.52108 4.53710 Alpha virt. eigenvalues -- 4.54923 4.55312 4.57619 4.58380 4.60158 Alpha virt. eigenvalues -- 4.61802 4.63177 4.64296 4.64981 4.66568 Alpha virt. eigenvalues -- 4.67381 4.67991 4.68957 4.70849 4.71438 Alpha virt. eigenvalues -- 4.72531 4.75476 4.76119 4.77362 4.79011 Alpha virt. eigenvalues -- 4.80647 4.81580 4.82143 4.83470 4.85884 Alpha virt. eigenvalues -- 4.87489 4.88548 4.89629 4.91293 4.92238 Alpha virt. eigenvalues -- 4.92841 4.95204 4.96696 4.99703 5.00937 Alpha virt. eigenvalues -- 5.02199 5.03709 5.04942 5.06028 5.08559 Alpha virt. eigenvalues -- 5.08908 5.09985 5.10888 5.13148 5.15174 Alpha virt. eigenvalues -- 5.16308 5.17666 5.18877 5.20436 5.21136 Alpha virt. eigenvalues -- 5.21794 5.23269 5.25316 5.26288 5.27617 Alpha virt. eigenvalues -- 5.28560 5.30020 5.30899 5.34007 5.36092 Alpha virt. eigenvalues -- 5.36802 5.37275 5.39697 5.41371 5.43944 Alpha virt. eigenvalues -- 5.45731 5.47867 5.49771 5.50543 5.51786 Alpha virt. eigenvalues -- 5.53235 5.56499 5.57638 5.59570 5.60117 Alpha virt. eigenvalues -- 5.62708 5.66504 5.69036 5.74938 5.78842 Alpha virt. eigenvalues -- 5.80374 5.82513 5.85533 5.86255 5.88558 Alpha virt. eigenvalues -- 5.90706 5.90957 5.93884 5.95253 5.97498 Alpha virt. eigenvalues -- 5.98129 6.01045 6.02333 6.05642 6.06935 Alpha virt. eigenvalues -- 6.08601 6.13034 6.25489 6.28340 6.29699 Alpha virt. eigenvalues -- 6.33194 6.39973 6.42108 6.45973 6.50417 Alpha virt. eigenvalues -- 6.51682 6.53712 6.56122 6.60813 6.62169 Alpha virt. eigenvalues -- 6.64599 6.65073 6.66764 6.67290 6.69149 Alpha virt. eigenvalues -- 6.71237 6.75530 6.76063 6.80414 6.82936 Alpha virt. eigenvalues -- 6.85115 6.90298 6.96516 6.99011 7.03618 Alpha virt. eigenvalues -- 7.04797 7.12822 7.16561 7.17564 7.18236 Alpha virt. eigenvalues -- 7.23692 7.31337 7.33059 7.38965 7.50004 Alpha virt. eigenvalues -- 7.50566 7.60062 7.82936 7.88320 7.97368 Alpha virt. eigenvalues -- 8.23525 8.37828 13.52300 15.20973 16.30264 Alpha virt. eigenvalues -- 17.35863 17.49353 17.62940 17.74492 18.60981 Alpha virt. eigenvalues -- 19.71279 Beta occ. eigenvalues -- -19.35255 -19.29991 -19.26441 -10.36698 -10.35579 Beta occ. eigenvalues -- -10.30101 -10.29092 -10.28653 -10.28080 -1.25365 Beta occ. eigenvalues -- -1.13336 -0.96489 -0.88249 -0.85374 -0.79995 Beta occ. eigenvalues -- -0.79755 -0.71667 -0.65879 -0.59514 -0.58451 Beta occ. eigenvalues -- -0.58179 -0.54601 -0.54146 -0.52373 -0.52092 Beta occ. eigenvalues -- -0.49974 -0.48193 -0.47716 -0.46726 -0.45950 Beta occ. eigenvalues -- -0.45358 -0.43061 -0.42133 -0.41407 -0.37298 Beta occ. eigenvalues -- -0.34039 Beta virt. eigenvalues -- -0.02637 0.02559 0.03418 0.03731 0.04163 Beta virt. eigenvalues -- 0.05117 0.05308 0.05697 0.05915 0.06591 Beta virt. eigenvalues -- 0.07486 0.07716 0.08162 0.09452 0.10306 Beta virt. eigenvalues -- 0.10337 0.11024 0.11385 0.11489 0.11945 Beta virt. eigenvalues -- 0.12290 0.13110 0.13482 0.13628 0.14053 Beta virt. eigenvalues -- 0.14283 0.14528 0.15034 0.15572 0.15819 Beta virt. eigenvalues -- 0.16852 0.17013 0.17789 0.18225 0.18661 Beta virt. eigenvalues -- 0.19026 0.19386 0.19518 0.20631 0.20963 Beta virt. eigenvalues -- 0.21411 0.21880 0.22397 0.23000 0.23435 Beta virt. eigenvalues -- 0.23715 0.24295 0.25023 0.25348 0.25565 Beta virt. eigenvalues -- 0.25954 0.26487 0.27164 0.27793 0.28025 Beta virt. eigenvalues -- 0.28860 0.29168 0.29872 0.30023 0.30570 Beta virt. eigenvalues -- 0.30965 0.31370 0.31736 0.31832 0.32619 Beta virt. eigenvalues -- 0.33478 0.33623 0.34023 0.34762 0.35078 Beta virt. eigenvalues -- 0.35323 0.35641 0.36270 0.36848 0.37602 Beta virt. eigenvalues -- 0.38000 0.38058 0.38439 0.38915 0.39165 Beta virt. eigenvalues -- 0.40025 0.40335 0.40801 0.41049 0.41471 Beta virt. eigenvalues -- 0.41868 0.42077 0.42939 0.43365 0.43558 Beta virt. eigenvalues -- 0.43950 0.44039 0.44672 0.45047 0.45940 Beta virt. eigenvalues -- 0.46210 0.46614 0.47481 0.47610 0.47873 Beta virt. eigenvalues -- 0.48244 0.48641 0.49335 0.49912 0.50326 Beta virt. eigenvalues -- 0.50877 0.51331 0.51791 0.52653 0.52897 Beta virt. eigenvalues -- 0.53120 0.53598 0.54088 0.54867 0.55488 Beta virt. eigenvalues -- 0.56054 0.56214 0.56607 0.57359 0.57755 Beta virt. eigenvalues -- 0.59141 0.59293 0.59901 0.60444 0.60863 Beta virt. eigenvalues -- 0.61371 0.62698 0.62820 0.63315 0.63869 Beta virt. eigenvalues -- 0.64148 0.64972 0.65625 0.67067 0.67716 Beta virt. eigenvalues -- 0.68011 0.68960 0.69503 0.70066 0.70394 Beta virt. eigenvalues -- 0.71147 0.71419 0.72634 0.72994 0.73857 Beta virt. eigenvalues -- 0.74090 0.75241 0.75846 0.76350 0.77152 Beta virt. eigenvalues -- 0.77518 0.77655 0.79278 0.79871 0.80150 Beta virt. eigenvalues -- 0.80452 0.81300 0.81431 0.82392 0.83287 Beta virt. eigenvalues -- 0.83907 0.84096 0.85319 0.86408 0.86663 Beta virt. eigenvalues -- 0.86812 0.87242 0.87991 0.88112 0.88584 Beta virt. eigenvalues -- 0.89417 0.89994 0.90442 0.91077 0.91167 Beta virt. eigenvalues -- 0.92095 0.92974 0.93043 0.93595 0.94260 Beta virt. eigenvalues -- 0.94958 0.95217 0.95689 0.96392 0.96617 Beta virt. eigenvalues -- 0.97099 0.97999 0.99046 0.99789 1.00095 Beta virt. eigenvalues -- 1.00891 1.01276 1.02051 1.02675 1.03600 Beta virt. eigenvalues -- 1.04007 1.04428 1.05011 1.05904 1.07087 Beta virt. eigenvalues -- 1.07244 1.07781 1.08736 1.09061 1.09395 Beta virt. eigenvalues -- 1.10340 1.10408 1.11464 1.12248 1.12682 Beta virt. eigenvalues -- 1.13061 1.13907 1.14829 1.15628 1.15791 Beta virt. eigenvalues -- 1.16204 1.16965 1.18008 1.19347 1.19838 Beta virt. eigenvalues -- 1.19983 1.21061 1.21724 1.22159 1.23139 Beta virt. eigenvalues -- 1.23769 1.24245 1.25159 1.25655 1.26965 Beta virt. eigenvalues -- 1.27190 1.28336 1.28724 1.30153 1.30818 Beta virt. eigenvalues -- 1.31510 1.32278 1.33155 1.33673 1.34725 Beta virt. eigenvalues -- 1.35047 1.36025 1.36687 1.37095 1.37657 Beta virt. eigenvalues -- 1.38008 1.38798 1.40091 1.40378 1.41197 Beta virt. eigenvalues -- 1.41820 1.42181 1.43143 1.43553 1.44357 Beta virt. eigenvalues -- 1.45752 1.47207 1.47353 1.47753 1.48033 Beta virt. eigenvalues -- 1.49849 1.50314 1.50794 1.52050 1.53722 Beta virt. eigenvalues -- 1.54146 1.54772 1.55490 1.55771 1.56983 Beta virt. eigenvalues -- 1.57145 1.57987 1.58615 1.58873 1.59924 Beta virt. eigenvalues -- 1.59940 1.60716 1.60912 1.61508 1.62750 Beta virt. eigenvalues -- 1.63084 1.63663 1.64197 1.64730 1.66066 Beta virt. eigenvalues -- 1.66662 1.66941 1.67566 1.67862 1.68069 Beta virt. eigenvalues -- 1.69371 1.69864 1.70636 1.71496 1.72191 Beta virt. eigenvalues -- 1.72902 1.73888 1.74389 1.75158 1.75705 Beta virt. eigenvalues -- 1.76265 1.77336 1.78013 1.79079 1.79424 Beta virt. eigenvalues -- 1.80092 1.81549 1.81681 1.82486 1.82695 Beta virt. eigenvalues -- 1.84033 1.84970 1.85496 1.86119 1.87907 Beta virt. eigenvalues -- 1.88200 1.88626 1.89568 1.90523 1.90921 Beta virt. eigenvalues -- 1.91469 1.92896 1.93301 1.94584 1.95426 Beta virt. eigenvalues -- 1.96863 1.97456 1.99154 1.99776 2.01072 Beta virt. eigenvalues -- 2.01242 2.02438 2.03000 2.03527 2.05137 Beta virt. eigenvalues -- 2.05488 2.06122 2.07984 2.08717 2.09598 Beta virt. eigenvalues -- 2.10097 2.10596 2.11774 2.11929 2.14630 Beta virt. eigenvalues -- 2.14696 2.16107 2.17373 2.18678 2.19711 Beta virt. eigenvalues -- 2.20058 2.21078 2.21566 2.22417 2.22587 Beta virt. eigenvalues -- 2.24411 2.24832 2.25392 2.26854 2.27974 Beta virt. eigenvalues -- 2.28699 2.29031 2.30781 2.31979 2.32789 Beta virt. eigenvalues -- 2.33331 2.35993 2.36160 2.36875 2.38802 Beta virt. eigenvalues -- 2.39423 2.40734 2.43175 2.43875 2.45968 Beta virt. eigenvalues -- 2.47573 2.48458 2.51217 2.52365 2.52825 Beta virt. eigenvalues -- 2.54212 2.56379 2.57378 2.58677 2.59950 Beta virt. eigenvalues -- 2.62254 2.64378 2.66543 2.68301 2.68996 Beta virt. eigenvalues -- 2.69450 2.71638 2.72420 2.75287 2.76564 Beta virt. eigenvalues -- 2.78382 2.80234 2.82002 2.82837 2.88112 Beta virt. eigenvalues -- 2.89286 2.91634 2.92406 2.96566 2.97591 Beta virt. eigenvalues -- 3.00113 3.01514 3.01764 3.03051 3.04999 Beta virt. eigenvalues -- 3.08002 3.12549 3.13282 3.15621 3.18397 Beta virt. eigenvalues -- 3.21678 3.22352 3.24016 3.27459 3.28238 Beta virt. eigenvalues -- 3.28429 3.30969 3.31822 3.34170 3.34526 Beta virt. eigenvalues -- 3.34999 3.36399 3.37826 3.41062 3.42480 Beta virt. eigenvalues -- 3.43017 3.44376 3.45626 3.46193 3.47756 Beta virt. eigenvalues -- 3.48662 3.50516 3.50975 3.52170 3.52854 Beta virt. eigenvalues -- 3.54339 3.55648 3.56639 3.57188 3.57656 Beta virt. eigenvalues -- 3.58920 3.59334 3.59984 3.62309 3.63136 Beta virt. eigenvalues -- 3.64120 3.64265 3.65728 3.66636 3.66888 Beta virt. eigenvalues -- 3.67997 3.69587 3.70703 3.71787 3.72868 Beta virt. eigenvalues -- 3.73554 3.75366 3.75660 3.77465 3.78169 Beta virt. eigenvalues -- 3.79322 3.80635 3.81481 3.82448 3.83738 Beta virt. eigenvalues -- 3.84763 3.85553 3.87033 3.88163 3.90108 Beta virt. eigenvalues -- 3.90847 3.91465 3.92586 3.93015 3.93738 Beta virt. eigenvalues -- 3.95554 3.97354 3.98294 3.98531 3.99107 Beta virt. eigenvalues -- 4.01228 4.02435 4.03091 4.03596 4.06120 Beta virt. eigenvalues -- 4.06698 4.06890 4.08528 4.08713 4.10225 Beta virt. eigenvalues -- 4.10644 4.14158 4.14914 4.16061 4.17013 Beta virt. eigenvalues -- 4.18491 4.20197 4.21241 4.22494 4.23635 Beta virt. eigenvalues -- 4.24788 4.28200 4.28977 4.29667 4.32874 Beta virt. eigenvalues -- 4.34914 4.36809 4.38236 4.38806 4.39489 Beta virt. eigenvalues -- 4.41025 4.42657 4.44412 4.45022 4.47132 Beta virt. eigenvalues -- 4.48277 4.49283 4.50093 4.51412 4.52164 Beta virt. eigenvalues -- 4.53803 4.54992 4.56119 4.57659 4.58445 Beta virt. eigenvalues -- 4.60342 4.61898 4.63345 4.65025 4.65668 Beta virt. eigenvalues -- 4.66619 4.67486 4.68423 4.69090 4.71294 Beta virt. eigenvalues -- 4.71893 4.72828 4.75776 4.76461 4.77409 Beta virt. eigenvalues -- 4.79514 4.80705 4.81742 4.82301 4.83619 Beta virt. eigenvalues -- 4.86333 4.87625 4.88597 4.90061 4.91319 Beta virt. eigenvalues -- 4.92315 4.93048 4.95590 4.96869 4.99760 Beta virt. eigenvalues -- 5.01030 5.02326 5.03775 5.05024 5.06120 Beta virt. eigenvalues -- 5.08590 5.08980 5.10043 5.10920 5.13209 Beta virt. eigenvalues -- 5.15258 5.16400 5.17709 5.18974 5.20459 Beta virt. eigenvalues -- 5.21215 5.21817 5.23322 5.25404 5.26460 Beta virt. eigenvalues -- 5.27654 5.28592 5.30062 5.30976 5.34029 Beta virt. eigenvalues -- 5.36098 5.36840 5.37290 5.39740 5.41399 Beta virt. eigenvalues -- 5.43968 5.45752 5.47958 5.49817 5.50561 Beta virt. eigenvalues -- 5.51828 5.53313 5.56531 5.57684 5.59623 Beta virt. eigenvalues -- 5.60162 5.62861 5.66549 5.69182 5.75741 Beta virt. eigenvalues -- 5.78907 5.80494 5.82647 5.85599 5.86449 Beta virt. eigenvalues -- 5.88723 5.90844 5.91132 5.93917 5.95381 Beta virt. eigenvalues -- 5.98025 5.98240 6.01762 6.02823 6.06596 Beta virt. eigenvalues -- 6.07208 6.09344 6.13925 6.27751 6.30867 Beta virt. eigenvalues -- 6.33186 6.35015 6.40411 6.42560 6.46644 Beta virt. eigenvalues -- 6.51381 6.53766 6.54472 6.56231 6.62099 Beta virt. eigenvalues -- 6.63021 6.66058 6.66795 6.67442 6.67752 Beta virt. eigenvalues -- 6.69416 6.71480 6.76075 6.77040 6.83717 Beta virt. eigenvalues -- 6.86030 6.89209 6.91809 6.99054 7.01250 Beta virt. eigenvalues -- 7.03725 7.06853 7.12903 7.17762 7.19416 Beta virt. eigenvalues -- 7.20923 7.24710 7.31378 7.35999 7.40526 Beta virt. eigenvalues -- 7.50144 7.53352 7.60340 7.83958 7.88487 Beta virt. eigenvalues -- 7.98546 8.23532 8.38830 13.55151 15.22373 Beta virt. eigenvalues -- 16.30266 17.35868 17.49357 17.62937 17.74522 Beta virt. eigenvalues -- 18.60989 19.71300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398163 0.504413 0.010729 -0.017647 -0.108739 -0.009021 2 C 0.504413 6.970392 0.560825 0.275888 -0.573554 -0.218376 3 H 0.010729 0.560825 0.418366 -0.020033 -0.149947 -0.057422 4 H -0.017647 0.275888 -0.020033 0.361771 0.071513 0.006986 5 C -0.108739 -0.573554 -0.149947 0.071513 7.379808 -0.501473 6 C -0.009021 -0.218376 -0.057422 0.006986 -0.501473 6.527551 7 H 0.001154 0.038612 0.007518 0.001494 -0.100495 0.414242 8 H -0.009332 -0.143952 -0.047259 0.011569 -0.147021 0.402111 9 C 0.007030 0.014468 0.009031 -0.015305 0.058492 -0.017076 10 H 0.000284 -0.010613 -0.000197 0.002605 0.053826 -0.071798 11 C 0.000886 0.010637 -0.000441 -0.000368 -0.054896 0.053787 12 H 0.000063 0.002066 0.000027 0.000052 -0.000377 -0.023449 13 H -0.000037 0.000232 0.000137 0.000209 0.001152 0.003141 14 H 0.000242 0.004776 0.000607 -0.000039 -0.004553 -0.011787 15 C -0.036248 -0.100458 -0.003125 -0.016397 -0.783317 -0.039089 16 H -0.015217 -0.078925 -0.007104 0.000816 -0.176392 0.028666 17 H -0.002048 -0.017975 -0.001410 0.001144 0.095741 0.007099 18 H -0.000028 0.016882 0.001510 -0.002353 -0.133712 -0.044114 19 O 0.007009 0.111786 0.034236 -0.004888 -0.430466 -0.035540 20 O 0.006590 0.061277 0.010585 -0.000174 -0.217056 -0.016897 21 O -0.003738 -0.027159 -0.007078 0.015507 -0.037919 0.014257 22 H 0.001356 0.007293 0.002059 -0.004487 0.015846 0.035514 7 8 9 10 11 12 1 H 0.001154 -0.009332 0.007030 0.000284 0.000886 0.000063 2 C 0.038612 -0.143952 0.014468 -0.010613 0.010637 0.002066 3 H 0.007518 -0.047259 0.009031 -0.000197 -0.000441 0.000027 4 H 0.001494 0.011569 -0.015305 0.002605 -0.000368 0.000052 5 C -0.100495 -0.147021 0.058492 0.053826 -0.054896 -0.000377 6 C 0.414242 0.402111 -0.017076 -0.071798 0.053787 -0.023449 7 H 0.617355 -0.148262 0.003004 0.023208 0.005004 -0.001587 8 H -0.148262 0.791207 -0.068204 0.004545 -0.046626 -0.013494 9 C 0.003004 -0.068204 5.602339 0.406542 -0.305968 -0.010103 10 H 0.023208 0.004545 0.406542 0.520039 -0.159335 -0.009977 11 C 0.005004 -0.046626 -0.305968 -0.159335 6.443229 0.420719 12 H -0.001587 -0.013494 -0.010103 -0.009977 0.420719 0.354088 13 H 0.002515 -0.000348 -0.037389 -0.007352 0.445026 -0.005567 14 H 0.000033 -0.011765 -0.059038 -0.007152 0.414535 0.010517 15 C -0.083393 0.061863 -0.030760 -0.015074 0.000614 0.002870 16 H -0.004854 0.008116 -0.000689 0.006597 -0.001479 -0.000191 17 H -0.000153 0.007659 -0.010384 -0.022820 0.001260 0.000201 18 H -0.027777 0.005292 -0.002330 -0.005337 0.003087 0.001674 19 O 0.013234 -0.001237 -0.016656 -0.002906 0.002606 0.000580 20 O -0.002340 -0.004179 0.000137 -0.000525 -0.000005 -0.000030 21 O -0.008525 0.024019 -0.225305 -0.033493 0.013852 -0.000267 22 H 0.001399 -0.020664 -0.024816 -0.019961 0.038841 0.001525 13 14 15 16 17 18 1 H -0.000037 0.000242 -0.036248 -0.015217 -0.002048 -0.000028 2 C 0.000232 0.004776 -0.100458 -0.078925 -0.017975 0.016882 3 H 0.000137 0.000607 -0.003125 -0.007104 -0.001410 0.001510 4 H 0.000209 -0.000039 -0.016397 0.000816 0.001144 -0.002353 5 C 0.001152 -0.004553 -0.783317 -0.176392 0.095741 -0.133712 6 C 0.003141 -0.011787 -0.039089 0.028666 0.007099 -0.044114 7 H 0.002515 0.000033 -0.083393 -0.004854 -0.000153 -0.027777 8 H -0.000348 -0.011765 0.061863 0.008116 0.007659 0.005292 9 C -0.037389 -0.059038 -0.030760 -0.000689 -0.010384 -0.002330 10 H -0.007352 -0.007152 -0.015074 0.006597 -0.022820 -0.005337 11 C 0.445026 0.414535 0.000614 -0.001479 0.001260 0.003087 12 H -0.005567 0.010517 0.002870 -0.000191 0.000201 0.001674 13 H 0.372002 -0.006133 -0.001310 -0.000013 0.000021 -0.000511 14 H -0.006133 0.376694 0.000946 -0.000254 -0.000250 0.000478 15 C -0.001310 0.000946 6.885247 0.570982 0.272945 0.479121 16 H -0.000013 -0.000254 0.570982 0.480612 -0.039960 -0.004816 17 H 0.000021 -0.000250 0.272945 -0.039960 0.417869 -0.022652 18 H -0.000511 0.000478 0.479121 -0.004816 -0.022652 0.412030 19 O 0.000089 0.000972 0.125523 0.017880 -0.005150 0.033908 20 O 0.000028 -0.000090 0.074179 -0.011055 0.001479 0.008181 21 O -0.022476 0.014909 0.009605 0.002917 0.003702 0.000551 22 H 0.007487 0.008746 0.000096 -0.000296 -0.000288 0.000566 19 20 21 22 1 H 0.007009 0.006590 -0.003738 0.001356 2 C 0.111786 0.061277 -0.027159 0.007293 3 H 0.034236 0.010585 -0.007078 0.002059 4 H -0.004888 -0.000174 0.015507 -0.004487 5 C -0.430466 -0.217056 -0.037919 0.015846 6 C -0.035540 -0.016897 0.014257 0.035514 7 H 0.013234 -0.002340 -0.008525 0.001399 8 H -0.001237 -0.004179 0.024019 -0.020664 9 C -0.016656 0.000137 -0.225305 -0.024816 10 H -0.002906 -0.000525 -0.033493 -0.019961 11 C 0.002606 -0.000005 0.013852 0.038841 12 H 0.000580 -0.000030 -0.000267 0.001525 13 H 0.000089 0.000028 -0.022476 0.007487 14 H 0.000972 -0.000090 0.014909 0.008746 15 C 0.125523 0.074179 0.009605 0.000096 16 H 0.017880 -0.011055 0.002917 -0.000296 17 H -0.005150 0.001479 0.003702 -0.000288 18 H 0.033908 0.008181 0.000551 0.000566 19 O 8.717472 -0.251564 -0.000698 -0.000246 20 O -0.251564 8.768223 -0.000186 -0.000049 21 O -0.000698 -0.000186 8.805263 0.166671 22 H -0.000246 -0.000049 0.166671 0.671887 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005327 -0.011741 -0.001361 0.003352 0.005168 -0.000218 2 C -0.011741 -0.056548 -0.014758 0.017209 0.056518 -0.011605 3 H -0.001361 -0.014758 0.000412 0.001308 0.006855 0.002495 4 H 0.003352 0.017209 0.001308 -0.004562 -0.004580 -0.003045 5 C 0.005168 0.056518 0.006855 -0.004580 -0.111425 -0.027955 6 C -0.000218 -0.011605 0.002495 -0.003045 -0.027955 0.047447 7 H -0.000388 -0.003718 -0.000306 0.000559 -0.002743 -0.003417 8 H 0.001413 0.008533 0.002679 -0.003621 -0.031679 0.004556 9 C -0.000425 -0.004260 -0.000679 0.000728 -0.007389 -0.009096 10 H -0.000213 0.001228 -0.000157 0.000937 -0.006902 -0.000957 11 C -0.000004 -0.000215 -0.000247 0.000188 0.003728 0.003887 12 H -0.000030 -0.000067 -0.000033 0.000070 -0.000502 -0.002083 13 H -0.000001 -0.000085 -0.000016 -0.000004 0.000075 0.000465 14 H -0.000003 -0.000089 0.000002 -0.000009 0.000280 -0.000073 15 C 0.007033 0.038664 0.004705 -0.007006 0.074161 -0.006238 16 H 0.001565 0.011080 0.000697 -0.000812 0.015518 -0.002187 17 H -0.000435 -0.008969 -0.000210 -0.000489 -0.009244 0.000106 18 H 0.000308 0.002904 0.000083 -0.000163 0.001471 0.002967 19 O -0.001799 -0.031153 0.000504 -0.000446 0.022639 0.032775 20 O -0.000768 0.002839 -0.003761 0.002000 0.008453 -0.007504 21 O 0.000284 0.002285 0.000673 -0.001055 -0.001727 -0.000491 22 H -0.000072 -0.000966 -0.000175 0.000238 0.000475 0.000596 7 8 9 10 11 12 1 H -0.000388 0.001413 -0.000425 -0.000213 -0.000004 -0.000030 2 C -0.003718 0.008533 -0.004260 0.001228 -0.000215 -0.000067 3 H -0.000306 0.002679 -0.000679 -0.000157 -0.000247 -0.000033 4 H 0.000559 -0.003621 0.000728 0.000937 0.000188 0.000070 5 C -0.002743 -0.031679 -0.007389 -0.006902 0.003728 -0.000502 6 C -0.003417 0.004556 -0.009096 -0.000957 0.003887 -0.002083 7 H 0.008684 -0.011670 0.002203 0.002578 -0.000911 0.002171 8 H -0.011670 0.035227 0.008795 -0.003712 -0.003398 -0.003747 9 C 0.002203 0.008795 0.000646 -0.004384 -0.001946 0.001678 10 H 0.002578 -0.003712 -0.004384 0.010566 0.000342 0.001914 11 C -0.000911 -0.003398 -0.001946 0.000342 0.000974 -0.000873 12 H 0.002171 -0.003747 0.001678 0.001914 -0.000873 0.002545 13 H -0.000258 0.000418 0.000232 -0.000716 -0.000212 -0.000593 14 H -0.000333 -0.000358 0.000004 0.000474 0.000317 0.000097 15 C 0.005929 -0.008567 0.007248 0.000866 -0.000708 -0.000060 16 H 0.000782 -0.001080 0.000456 0.000132 0.000105 0.000065 17 H -0.001347 0.002216 0.000037 -0.002380 -0.000283 -0.000253 18 H 0.000381 -0.001569 0.001044 0.002081 -0.000034 0.000124 19 O 0.000773 0.003699 0.001902 0.001215 -0.000232 0.000198 20 O 0.000506 -0.000072 0.000134 -0.000098 -0.000043 -0.000022 21 O -0.000980 0.002372 0.002310 -0.002304 -0.000432 -0.000636 22 H 0.000012 0.000377 -0.001082 -0.000015 0.000049 0.000059 13 14 15 16 17 18 1 H -0.000001 -0.000003 0.007033 0.001565 -0.000435 0.000308 2 C -0.000085 -0.000089 0.038664 0.011080 -0.008969 0.002904 3 H -0.000016 0.000002 0.004705 0.000697 -0.000210 0.000083 4 H -0.000004 -0.000009 -0.007006 -0.000812 -0.000489 -0.000163 5 C 0.000075 0.000280 0.074161 0.015518 -0.009244 0.001471 6 C 0.000465 -0.000073 -0.006238 -0.002187 0.000106 0.002967 7 H -0.000258 -0.000333 0.005929 0.000782 -0.001347 0.000381 8 H 0.000418 -0.000358 -0.008567 -0.001080 0.002216 -0.001569 9 C 0.000232 0.000004 0.007248 0.000456 0.000037 0.001044 10 H -0.000716 0.000474 0.000866 0.000132 -0.002380 0.002081 11 C -0.000212 0.000317 -0.000708 0.000105 -0.000283 -0.000034 12 H -0.000593 0.000097 -0.000060 0.000065 -0.000253 0.000124 13 H 0.000695 -0.000333 0.000047 0.000001 0.000002 0.000019 14 H -0.000333 0.000503 -0.000240 0.000005 -0.000016 -0.000037 15 C 0.000047 -0.000240 -0.073932 -0.020806 0.019589 -0.009729 16 H 0.000001 0.000005 -0.020806 -0.012705 0.005666 0.000865 17 H 0.000002 -0.000016 0.019589 0.005666 -0.001674 -0.003734 18 H 0.000019 -0.000037 -0.009729 0.000865 -0.003734 0.004231 19 O -0.000008 -0.000013 -0.029171 -0.003093 -0.001750 0.004266 20 O -0.000002 -0.000023 -0.002720 0.000067 0.002339 -0.004538 21 O 0.000360 -0.000120 -0.002335 -0.000353 0.001115 -0.000382 22 H -0.000091 0.000033 0.000500 -0.000001 0.000049 0.000036 19 20 21 22 1 H -0.001799 -0.000768 0.000284 -0.000072 2 C -0.031153 0.002839 0.002285 -0.000966 3 H 0.000504 -0.003761 0.000673 -0.000175 4 H -0.000446 0.002000 -0.001055 0.000238 5 C 0.022639 0.008453 -0.001727 0.000475 6 C 0.032775 -0.007504 -0.000491 0.000596 7 H 0.000773 0.000506 -0.000980 0.000012 8 H 0.003699 -0.000072 0.002372 0.000377 9 C 0.001902 0.000134 0.002310 -0.001082 10 H 0.001215 -0.000098 -0.002304 -0.000015 11 C -0.000232 -0.000043 -0.000432 0.000049 12 H 0.000198 -0.000022 -0.000636 0.000059 13 H -0.000008 -0.000002 0.000360 -0.000091 14 H -0.000013 -0.000023 -0.000120 0.000033 15 C -0.029171 -0.002720 -0.002335 0.000500 16 H -0.003093 0.000067 -0.000353 -0.000001 17 H -0.001750 0.002339 0.001115 0.000049 18 H 0.004266 -0.004538 -0.000382 0.000036 19 O 0.456558 -0.165886 0.000153 0.000009 20 O -0.165886 0.881360 -0.000037 -0.000023 21 O 0.000153 -0.000037 0.000716 0.000408 22 H 0.000009 -0.000023 0.000408 -0.000365 Mulliken charges and spin densities: 1 2 1 H 0.264136 -0.003663 2 C -1.408535 -0.002914 3 H 0.238386 -0.001288 4 H 0.332137 0.000798 5 C 1.743537 -0.008804 6 C -0.447314 0.020425 7 H 0.248615 -0.001495 8 H 0.345963 0.000813 9 C 0.722979 -0.001843 10 H 0.348896 0.000500 11 C -1.284965 0.000051 12 H 0.270661 0.000022 13 H 0.249099 -0.000009 14 H 0.267606 0.000067 15 C -1.374821 -0.002771 16 H 0.224661 -0.004034 17 H 0.313970 0.000336 18 H 0.280351 0.000593 19 O -0.315945 0.291141 20 O -0.426528 0.712198 21 O -0.704407 -0.000177 22 H 0.111519 0.000051 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.573876 -0.007067 5 C 1.743537 -0.008804 6 C 0.147264 0.019744 9 C 1.071875 -0.001342 11 C -0.497599 0.000132 15 C -0.555839 -0.005875 19 O -0.315945 0.291141 20 O -0.426528 0.712198 21 O -0.592888 -0.000126 Electronic spatial extent (au): = 1504.1900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0027 Y= 0.0196 Z= -0.1946 Tot= 3.0090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.0429 YY= -57.8611 ZZ= -52.9277 XY= -5.7665 XZ= -4.3463 YZ= -2.9879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7657 YY= 0.4161 ZZ= 5.3496 XY= -5.7665 XZ= -4.3463 YZ= -2.9879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.0499 YYY= -2.7271 ZZZ= -4.9458 XYY= -3.3336 XXY= 4.6247 XXZ= -1.9179 XZZ= 1.1765 YZZ= 2.8131 YYZ= -1.8887 XYZ= -3.2021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1385.5801 YYYY= -346.7403 ZZZZ= -249.7578 XXXY= -13.1249 XXXZ= -21.0288 YYYX= 12.6310 YYYZ= -7.1099 ZZZX= -0.1315 ZZZY= -2.1190 XXYY= -288.2878 XXZZ= -248.5394 YYZZ= -97.9718 XXYZ= -16.3357 YYXZ= -7.1993 ZZXY= 12.0183 N-N= 4.991124610932D+02 E-N=-2.078146018018D+03 KE= 4.590003278877D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00014 -0.62569 -0.22326 -0.20871 2 C(13) 0.00189 2.12160 0.75704 0.70769 3 H(1) -0.00021 -0.96016 -0.34261 -0.32028 4 H(1) -0.00044 -1.95713 -0.69835 -0.65283 5 C(13) -0.00880 -9.89488 -3.53074 -3.30058 6 C(13) -0.00100 -1.12480 -0.40136 -0.37519 7 H(1) -0.00018 -0.79169 -0.28249 -0.26408 8 H(1) -0.00002 -0.08010 -0.02858 -0.02672 9 C(13) -0.00083 -0.93251 -0.33274 -0.31105 10 H(1) 0.00006 0.28619 0.10212 0.09546 11 C(13) -0.00007 -0.08052 -0.02873 -0.02686 12 H(1) 0.00000 0.00937 0.00334 0.00313 13 H(1) -0.00002 -0.08037 -0.02868 -0.02681 14 H(1) 0.00000 -0.00307 -0.00109 -0.00102 15 C(13) 0.00247 2.77969 0.99186 0.92721 16 H(1) -0.00021 -0.92245 -0.32915 -0.30770 17 H(1) -0.00036 -1.60234 -0.57176 -0.53448 18 H(1) -0.00020 -0.87870 -0.31354 -0.29310 19 O(17) 0.03942 -23.89327 -8.52571 -7.96994 20 O(17) 0.03891 -23.58435 -8.41548 -7.86689 21 O(17) 0.00005 -0.02751 -0.00982 -0.00918 22 H(1) 0.00000 -0.00323 -0.00115 -0.00108 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004018 0.012460 -0.008441 2 Atom -0.004110 0.016578 -0.012469 3 Atom -0.000987 0.002465 -0.001477 4 Atom 0.000847 0.002493 -0.003340 5 Atom 0.006335 -0.001843 -0.004493 6 Atom 0.009127 -0.004573 -0.004554 7 Atom 0.009175 -0.004065 -0.005110 8 Atom 0.007170 -0.004281 -0.002890 9 Atom 0.002065 -0.000970 -0.001094 10 Atom 0.002306 -0.001343 -0.000963 11 Atom 0.001599 -0.000841 -0.000758 12 Atom 0.001514 -0.000724 -0.000790 13 Atom 0.001031 -0.000531 -0.000501 14 Atom 0.001491 -0.000758 -0.000733 15 Atom -0.004215 -0.009369 0.013584 16 Atom -0.003761 -0.003238 0.006999 17 Atom 0.000728 -0.001032 0.000304 18 Atom -0.000550 -0.004721 0.005271 19 Atom -0.830154 -0.283859 1.114013 20 Atom -1.527926 -0.535669 2.063596 21 Atom 0.001652 -0.000413 -0.001239 22 Atom 0.001487 -0.000541 -0.000946 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006527 -0.000539 -0.000070 2 Atom 0.001637 0.000782 -0.005376 3 Atom 0.005624 -0.003860 -0.005293 4 Atom 0.004298 0.000531 0.000305 5 Atom 0.007199 0.003798 0.001930 6 Atom 0.001330 0.000752 -0.001043 7 Atom -0.004720 0.001324 -0.000652 8 Atom 0.000551 -0.003918 -0.000213 9 Atom 0.000165 -0.000072 -0.000111 10 Atom 0.000531 0.001428 0.000203 11 Atom 0.000034 0.000151 -0.000033 12 Atom -0.000571 0.000228 -0.000057 13 Atom 0.000026 0.000152 -0.000009 14 Atom -0.000109 -0.000339 0.000000 15 Atom 0.001331 -0.000174 0.011218 16 Atom 0.003157 0.006240 0.009508 17 Atom 0.003025 0.003184 0.002883 18 Atom -0.000177 0.006647 -0.000471 19 Atom 0.045184 0.025673 -0.991414 20 Atom 0.008570 0.010315 -1.845507 21 Atom 0.001520 0.000235 0.000110 22 Atom 0.001054 -0.000300 -0.000119 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0085 -4.561 -1.628 -1.521 0.2020 -0.0595 0.9776 1 H(1) Bbb -0.0062 -3.301 -1.178 -1.101 0.9225 -0.3237 -0.2104 Bcc 0.0147 7.862 2.805 2.622 0.3290 0.9443 -0.0105 Baa -0.0136 -1.818 -0.649 -0.607 -0.1122 0.1804 0.9772 2 C(13) Bbb -0.0041 -0.549 -0.196 -0.183 0.9914 -0.0467 0.1225 Bcc 0.0176 2.367 0.845 0.790 0.0677 0.9825 -0.1737 Baa -0.0052 -2.761 -0.985 -0.921 -0.4384 0.7072 0.5548 3 H(1) Bbb -0.0051 -2.721 -0.971 -0.908 0.7344 -0.0740 0.6746 Bcc 0.0103 5.482 1.956 1.829 0.5181 0.7032 -0.4869 Baa -0.0034 -1.834 -0.655 -0.612 -0.2543 0.1351 0.9576 4 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.7276 -0.6256 0.2815 Bcc 0.0061 3.244 1.158 1.082 0.6371 0.7683 0.0608 Baa -0.0061 -0.824 -0.294 -0.275 -0.5465 0.7383 0.3954 5 C(13) Bbb -0.0055 -0.739 -0.264 -0.247 0.0030 -0.4704 0.8824 Bcc 0.0116 1.563 0.558 0.521 0.8375 0.4834 0.2549 Baa -0.0058 -0.772 -0.275 -0.258 -0.0991 0.7192 0.6877 6 C(13) Bbb -0.0035 -0.474 -0.169 -0.158 0.0293 -0.6886 0.7245 Bcc 0.0093 1.246 0.445 0.416 0.9946 0.0919 0.0471 Baa -0.0057 -3.032 -1.082 -1.011 0.2359 0.8661 0.4406 7 H(1) Bbb -0.0051 -2.741 -0.978 -0.914 -0.2133 -0.3962 0.8930 Bcc 0.0108 5.773 2.060 1.926 0.9481 -0.3047 0.0913 Baa -0.0043 -2.302 -0.821 -0.768 0.0493 0.9590 0.2792 8 H(1) Bbb -0.0042 -2.256 -0.805 -0.753 0.3241 -0.2798 0.9037 Bcc 0.0085 4.558 1.627 1.521 0.9447 0.0460 -0.3246 Baa -0.0012 -0.156 -0.056 -0.052 -0.0068 0.5099 0.8602 9 C(13) Bbb -0.0009 -0.123 -0.044 -0.041 -0.0599 0.8585 -0.5094 Bcc 0.0021 0.279 0.099 0.093 0.9982 0.0550 -0.0247 Baa -0.0015 -0.800 -0.285 -0.267 -0.3455 -0.0447 0.9373 10 H(1) Bbb -0.0014 -0.757 -0.270 -0.253 -0.1396 0.9902 -0.0042 Bcc 0.0029 1.557 0.555 0.519 0.9280 0.1323 0.3484 Baa -0.0009 -0.115 -0.041 -0.038 -0.0357 0.9286 0.3693 11 C(13) Bbb -0.0008 -0.101 -0.036 -0.034 -0.0542 -0.3707 0.9272 Bcc 0.0016 0.216 0.077 0.072 0.9979 0.0131 0.0635 Baa -0.0009 -0.460 -0.164 -0.153 0.2300 0.9724 0.0397 12 H(1) Bbb -0.0008 -0.433 -0.155 -0.145 -0.1014 -0.0166 0.9947 Bcc 0.0017 0.893 0.319 0.298 0.9679 -0.2328 0.0948 Baa -0.0005 -0.287 -0.102 -0.096 -0.0596 0.8843 0.4631 13 H(1) Bbb -0.0005 -0.272 -0.097 -0.091 -0.0788 -0.4667 0.8809 Bcc 0.0010 0.558 0.199 0.186 0.9951 0.0161 0.0975 Baa -0.0008 -0.423 -0.151 -0.141 0.1514 0.4749 0.8669 14 H(1) Bbb -0.0008 -0.402 -0.144 -0.134 -0.0294 0.8788 -0.4763 Bcc 0.0015 0.825 0.294 0.275 0.9880 -0.0466 -0.1471 Baa -0.0141 -1.894 -0.676 -0.632 -0.1301 0.9187 -0.3729 15 C(13) Bbb -0.0040 -0.543 -0.194 -0.181 0.9914 0.1147 -0.0632 Bcc 0.0182 2.437 0.870 0.813 0.0153 0.3779 0.9257 Baa -0.0090 -4.801 -1.713 -1.601 0.1614 0.8194 -0.5500 16 H(1) Bbb -0.0062 -3.331 -1.189 -1.111 0.9247 -0.3203 -0.2058 Bcc 0.0152 8.132 2.902 2.712 0.3448 0.4754 0.8094 Baa -0.0035 -1.850 -0.660 -0.617 -0.3382 0.8633 -0.3745 17 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 -0.6996 0.0355 0.7137 Bcc 0.0061 3.276 1.169 1.093 0.6294 0.5034 0.5920 Baa -0.0050 -2.642 -0.943 -0.881 0.7362 -0.4564 -0.4997 18 H(1) Bbb -0.0047 -2.498 -0.891 -0.833 0.3989 0.8891 -0.2243 Bcc 0.0096 5.140 1.834 1.715 0.5467 -0.0342 0.8367 Baa -0.8684 62.838 22.422 20.961 0.8051 -0.5263 -0.2736 19 O(17) Bbb -0.7597 54.970 19.615 18.336 0.5932 0.7149 0.3702 Bcc 1.6281 -117.808 -42.037 -39.297 0.0008 -0.4603 0.8878 Baa -1.5319 110.846 39.553 36.974 0.9525 -0.2698 -0.1412 20 O(17) Bbb -1.4893 107.763 38.453 35.946 0.3045 0.8456 0.4384 Bcc 3.0212 -218.609 -78.005 -72.920 0.0011 -0.4606 0.8876 Baa -0.0013 0.091 0.033 0.030 -0.1902 0.2165 0.9576 21 O(17) Bbb -0.0012 0.088 0.031 0.029 -0.4317 0.8576 -0.2796 Bcc 0.0025 -0.179 -0.064 -0.060 0.8817 0.4666 0.0697 Baa -0.0010 -0.530 -0.189 -0.177 -0.3884 0.7706 -0.5054 22 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 -0.1119 0.5049 0.8559 Bcc 0.0020 1.052 0.375 0.351 0.9147 0.3890 -0.1099 --------------------------------------------------------------------------------- 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 0.003235124 -0.001669315 -0.000295141 2 6 0.000604912 -0.001189802 0.000296174 3 1 -0.000039701 -0.000128943 0.003950410 4 1 -0.002167812 -0.002800480 -0.000671930 5 6 -0.004370340 -0.003333248 -0.001473243 6 6 0.000245480 0.000487084 0.000546465 7 1 0.000357842 0.003707499 -0.000495438 8 1 -0.000148679 0.000547905 0.003562073 9 6 0.000411645 0.004673593 -0.001817356 10 1 -0.000209354 -0.000550189 -0.002997514 11 6 -0.000709564 0.000161724 0.000107870 12 1 -0.000108237 0.003994489 -0.000991071 13 1 -0.003628145 -0.001112669 -0.001478194 14 1 -0.001097329 0.000534939 0.003751174 15 6 0.000495558 -0.000121867 -0.001069904 16 1 0.003334229 -0.000893093 -0.001381709 17 1 -0.001851493 -0.002327905 -0.002047396 18 1 -0.000313065 0.003107312 -0.002356476 19 8 -0.012739778 0.010872311 0.005569018 20 8 0.020781340 -0.004881599 -0.002512190 21 8 0.001267572 -0.007058259 -0.009889674 22 1 -0.003350205 -0.002019487 0.011694051 ------------------------------------------------------------------- Cartesian Forces: Max 0.020781340 RMS 0.004449389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021429783 RMS 0.003410452 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 0.00247 0.00263 0.00361 0.00415 Eigenvalues --- 0.00429 0.01225 0.03061 0.03462 0.04006 Eigenvalues --- 0.04681 0.04688 0.05516 0.05575 0.05603 Eigenvalues --- 0.05678 0.05755 0.05772 0.06340 0.07094 Eigenvalues --- 0.07354 0.08985 0.12681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16282 0.17065 Eigenvalues --- 0.17197 0.20333 0.21995 0.25000 0.28586 Eigenvalues --- 0.28695 0.29367 0.29747 0.29847 0.30986 Eigenvalues --- 0.33715 0.33792 0.33859 0.34087 0.34114 Eigenvalues --- 0.34118 0.34237 0.34248 0.34280 0.34378 Eigenvalues --- 0.34383 0.34470 0.40237 0.53084 0.62382 RFO step: Lambda=-3.27090482D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03279476 RMS(Int)= 0.00015063 Iteration 2 RMS(Cart)= 0.00022559 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06688 -0.00360 0.00000 -0.01036 -0.01036 2.05652 R2 2.07138 -0.00390 0.00000 -0.01133 -0.01133 2.06005 R3 2.06545 -0.00355 0.00000 -0.01019 -0.01019 2.05525 R4 2.88269 -0.00682 0.00000 -0.02261 -0.02261 2.86008 R5 2.90875 -0.00798 0.00000 -0.02760 -0.02760 2.88116 R6 2.88471 -0.00701 0.00000 -0.02330 -0.02330 2.86140 R7 2.86039 -0.01040 0.00000 -0.03321 -0.03321 2.82718 R8 2.07569 -0.00373 0.00000 -0.01090 -0.01090 2.06479 R9 2.07813 -0.00355 0.00000 -0.01043 -0.01043 2.06770 R10 2.90643 -0.00743 0.00000 -0.02561 -0.02561 2.88082 R11 2.06931 -0.00296 0.00000 -0.00857 -0.00857 2.06074 R12 2.89243 -0.00672 0.00000 -0.02263 -0.02263 2.86980 R13 2.71233 -0.00947 0.00000 -0.02336 -0.02336 2.68897 R14 2.07183 -0.00407 0.00000 -0.01181 -0.01181 2.06002 R15 2.06913 -0.00405 0.00000 -0.01171 -0.01171 2.05742 R16 2.07683 -0.00385 0.00000 -0.01130 -0.01130 2.06553 R17 2.06697 -0.00366 0.00000 -0.01054 -0.01054 2.05642 R18 2.06860 -0.00352 0.00000 -0.01017 -0.01017 2.05843 R19 2.07132 -0.00384 0.00000 -0.01115 -0.01115 2.06018 R20 2.49103 -0.02143 0.00000 -0.03417 -0.03417 2.45686 R21 1.83575 -0.01228 0.00000 -0.02299 -0.02299 1.81276 A1 1.89395 0.00072 0.00000 0.00520 0.00520 1.89915 A2 1.90752 0.00060 0.00000 0.00325 0.00324 1.91076 A3 1.92294 -0.00060 0.00000 -0.00346 -0.00346 1.91948 A4 1.89579 0.00061 0.00000 0.00333 0.00332 1.89911 A5 1.93276 -0.00059 0.00000 -0.00339 -0.00340 1.92936 A6 1.91047 -0.00069 0.00000 -0.00468 -0.00469 1.90578 A7 1.99574 -0.00015 0.00000 -0.00424 -0.00428 1.99146 A8 1.96275 0.00022 0.00000 -0.00180 -0.00186 1.96089 A9 1.87659 -0.00005 0.00000 0.00386 0.00387 1.88046 A10 1.98382 -0.00056 0.00000 -0.00671 -0.00675 1.97707 A11 1.75207 0.00041 0.00000 0.00611 0.00614 1.75820 A12 1.87280 0.00020 0.00000 0.00536 0.00538 1.87818 A13 1.87400 0.00090 0.00000 0.00409 0.00408 1.87808 A14 1.90055 0.00081 0.00000 0.00150 0.00146 1.90201 A15 2.04020 -0.00292 0.00000 -0.01540 -0.01542 2.02478 A16 1.85550 -0.00012 0.00000 0.00793 0.00791 1.86341 A17 1.87846 0.00071 0.00000 0.00252 0.00252 1.88098 A18 1.90633 0.00083 0.00000 0.00155 0.00151 1.90784 A19 1.90762 0.00016 0.00000 0.00073 0.00076 1.90838 A20 1.94318 -0.00082 0.00000 -0.00745 -0.00747 1.93570 A21 1.96680 -0.00031 0.00000 -0.00510 -0.00513 1.96167 A22 1.89632 0.00030 0.00000 0.00433 0.00432 1.90064 A23 1.80843 0.00029 0.00000 0.00901 0.00901 1.81743 A24 1.93551 0.00049 0.00000 0.00006 0.00000 1.93551 A25 1.94187 -0.00063 0.00000 -0.00386 -0.00387 1.93801 A26 1.92120 -0.00027 0.00000 -0.00121 -0.00122 1.91998 A27 1.93739 -0.00101 0.00000 -0.00660 -0.00661 1.93078 A28 1.89303 0.00057 0.00000 0.00430 0.00430 1.89733 A29 1.87830 0.00077 0.00000 0.00396 0.00394 1.88224 A30 1.89043 0.00065 0.00000 0.00395 0.00394 1.89437 A31 1.91597 -0.00054 0.00000 -0.00270 -0.00271 1.91327 A32 1.92141 -0.00092 0.00000 -0.00629 -0.00630 1.91511 A33 1.94294 -0.00071 0.00000 -0.00432 -0.00433 1.93861 A34 1.88948 0.00072 0.00000 0.00428 0.00427 1.89375 A35 1.89505 0.00080 0.00000 0.00617 0.00617 1.90122 A36 1.89794 0.00073 0.00000 0.00332 0.00330 1.90124 A37 1.98323 -0.00414 0.00000 -0.01634 -0.01634 1.96689 A38 1.89772 -0.00192 0.00000 -0.01173 -0.01173 1.88599 D1 3.00380 0.00045 0.00000 0.00976 0.00976 3.01356 D2 -0.98277 -0.00029 0.00000 -0.00580 -0.00580 -0.98857 D3 1.07505 0.00006 0.00000 0.00219 0.00219 1.07724 D4 0.90837 0.00032 0.00000 0.00769 0.00770 0.91607 D5 -3.07819 -0.00041 0.00000 -0.00786 -0.00786 -3.08606 D6 -1.02038 -0.00007 0.00000 0.00013 0.00013 -1.02025 D7 -1.18131 0.00038 0.00000 0.00867 0.00867 -1.17265 D8 1.11531 -0.00036 0.00000 -0.00689 -0.00689 1.10842 D9 -3.11007 -0.00001 0.00000 0.00110 0.00110 -3.10897 D10 -2.79710 -0.00045 0.00000 -0.00098 -0.00097 -2.79807 D11 -0.79491 0.00028 0.00000 0.01118 0.01119 -0.78372 D12 1.37490 -0.00013 0.00000 0.00284 0.00286 1.37777 D13 1.19968 -0.00008 0.00000 0.01237 0.01235 1.21203 D14 -3.08132 0.00065 0.00000 0.02453 0.02452 -3.05680 D15 -0.91150 0.00024 0.00000 0.01620 0.01619 -0.89532 D16 -0.79409 -0.00033 0.00000 0.00537 0.00537 -0.78872 D17 1.20810 0.00040 0.00000 0.01753 0.01753 1.22563 D18 -2.90527 -0.00001 0.00000 0.00920 0.00921 -2.89607 D19 1.05539 0.00017 0.00000 0.00523 0.00523 1.06061 D20 -1.02296 0.00019 0.00000 0.00550 0.00550 -1.01745 D21 -3.12900 0.00036 0.00000 0.00838 0.00837 -3.12064 D22 -2.92523 -0.00036 0.00000 -0.00900 -0.00899 -2.93422 D23 1.27961 -0.00034 0.00000 -0.00873 -0.00872 1.27089 D24 -0.82644 -0.00017 0.00000 -0.00585 -0.00585 -0.83229 D25 -1.00466 -0.00003 0.00000 -0.00187 -0.00187 -1.00654 D26 -3.08301 -0.00001 0.00000 -0.00160 -0.00160 -3.08460 D27 1.09413 0.00016 0.00000 0.00128 0.00127 1.09540 D28 -1.02698 -0.00012 0.00000 -0.00244 -0.00244 -1.02942 D29 -3.11836 -0.00013 0.00000 -0.00208 -0.00208 -3.12044 D30 1.08823 0.00023 0.00000 0.00056 0.00055 1.08878 D31 0.97310 0.00024 0.00000 0.01545 0.01545 0.98855 D32 3.06813 0.00020 0.00000 0.01663 0.01661 3.08475 D33 -1.02755 -0.00004 0.00000 0.00688 0.00689 -1.02066 D34 -1.13574 0.00047 0.00000 0.01850 0.01849 -1.11724 D35 0.95930 0.00043 0.00000 0.01967 0.01966 0.97896 D36 -3.13639 0.00019 0.00000 0.00992 0.00993 -3.12645 D37 3.13998 -0.00019 0.00000 0.00703 0.00703 -3.13618 D38 -1.04817 -0.00024 0.00000 0.00820 0.00819 -1.03998 D39 1.13933 -0.00047 0.00000 -0.00155 -0.00153 1.13780 D40 -1.04892 -0.00009 0.00000 -0.00140 -0.00140 -1.05032 D41 3.13523 -0.00021 0.00000 -0.00348 -0.00348 3.13176 D42 1.04236 -0.00021 0.00000 -0.00338 -0.00338 1.03898 D43 1.05279 -0.00021 0.00000 -0.00229 -0.00230 1.05048 D44 -1.04625 -0.00034 0.00000 -0.00438 -0.00438 -1.05063 D45 -3.13912 -0.00033 0.00000 -0.00428 -0.00428 3.13979 D46 3.02944 0.00056 0.00000 0.01094 0.01094 3.04037 D47 0.93040 0.00044 0.00000 0.00886 0.00886 0.93926 D48 -1.16247 0.00045 0.00000 0.00896 0.00896 -1.15351 D49 -1.23355 0.00062 0.00000 0.02120 0.02120 -1.21235 D50 2.98973 0.00041 0.00000 0.01743 0.01745 3.00718 D51 0.95811 -0.00032 0.00000 0.00743 0.00742 0.96554 Item Value Threshold Converged? Maximum Force 0.021430 0.000450 NO RMS Force 0.003410 0.000300 NO Maximum Displacement 0.116549 0.001800 NO RMS Displacement 0.032775 0.001200 NO Predicted change in Energy=-1.658125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.010415 1.782234 -0.419428 2 6 0 -1.022085 1.394723 -0.658920 3 1 0 -0.947640 1.264645 -1.738698 4 1 0 -0.265656 2.107503 -0.338583 5 6 0 -0.797054 0.077414 0.051508 6 6 0 0.486933 -0.637509 -0.354448 7 1 0 0.381902 -1.688907 -0.076257 8 1 0 0.581762 -0.607287 -1.444091 9 6 0 1.771758 -0.114927 0.278099 10 1 0 1.679878 -0.149991 1.364154 11 6 0 2.963971 -0.956538 -0.142106 12 1 0 2.838807 -1.994381 0.167028 13 1 0 3.874006 -0.564977 0.309419 14 1 0 3.081308 -0.942545 -1.228732 15 6 0 -0.967547 0.195637 1.551417 16 1 0 -1.981624 0.517739 1.779678 17 1 0 -0.272763 0.937507 1.943104 18 1 0 -0.780380 -0.758924 2.043671 19 8 0 -1.824032 -0.890114 -0.445942 20 8 0 -3.040578 -0.483162 -0.234507 21 8 0 1.995920 1.260953 -0.007341 22 1 0 2.206000 1.340801 -0.939915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088264 0.000000 3 H 1.771402 1.090130 0.000000 4 H 1.776660 1.087592 1.770829 0.000000 5 C 2.144863 1.513489 2.153377 2.134435 0.000000 6 C 3.477948 2.549471 2.755419 2.846354 1.524643 7 H 4.229630 3.437942 3.640723 3.860165 2.127476 8 H 3.671393 2.682696 2.435158 3.051286 2.146338 9 C 4.288426 3.310982 3.655929 3.077425 2.585949 10 H 4.531327 3.712084 4.304966 3.432301 2.812462 11 C 5.685270 4.656625 4.773202 4.456168 3.905362 12 H 6.174278 5.203335 5.346983 5.169021 4.186307 13 H 6.377070 5.361884 5.548925 4.969794 4.722074 14 H 5.831384 4.756610 4.622140 4.614903 4.209635 15 C 2.736621 2.515227 3.459484 2.778485 1.514190 16 H 2.536897 2.763436 3.742455 3.155777 2.140949 17 H 3.051976 2.746099 3.757412 2.564183 2.143077 18 H 3.746642 3.464190 4.292916 3.762509 2.160660 19 O 2.678971 2.430835 2.661253 3.380202 1.496079 20 O 2.495486 2.789425 3.114131 3.797706 2.330118 21 O 4.061068 3.090437 3.414990 2.437436 3.033963 22 H 4.271291 3.240740 3.254120 2.656786 3.405495 6 7 8 9 10 6 C 0.000000 7 H 1.092639 0.000000 8 H 1.094179 1.755226 0.000000 9 C 1.524462 2.129479 2.150453 0.000000 10 H 2.148112 2.475437 3.049790 1.090498 0.000000 11 C 2.506509 2.684730 2.737163 1.518635 2.137341 12 H 2.764842 2.487746 3.100643 2.164088 2.485558 13 H 3.452281 3.688733 3.730342 2.150109 2.469590 14 H 2.754669 3.028538 2.531108 2.161114 3.052081 15 C 2.538102 2.832285 3.466715 3.036705 2.676450 16 H 3.461628 3.728275 4.269581 4.091807 3.745013 17 H 2.887310 3.377049 3.819646 2.839001 2.308819 18 H 2.715106 2.590341 3.747387 3.169446 2.624008 19 O 2.326530 2.375055 2.619951 3.748981 4.012682 20 O 3.532922 3.632112 3.820975 4.853549 4.994940 21 O 2.449833 3.363254 2.748529 1.422944 1.992898 22 H 2.685456 3.640380 2.585998 1.947118 2.794279 11 12 13 14 15 11 C 0.000000 12 H 1.090114 0.000000 13 H 1.088742 1.770623 0.000000 14 H 1.093032 1.764458 1.771111 0.000000 15 C 4.433098 4.604458 5.055860 5.041618 0.000000 16 H 5.506873 5.669915 6.133705 6.067639 1.088212 17 H 4.290915 4.629501 4.703411 4.984469 1.089273 18 H 4.340142 4.259889 4.970770 5.065074 1.090198 19 O 4.798094 4.830860 5.757076 4.967683 2.429375 20 O 6.023888 6.083764 6.936427 6.219084 2.819175 21 O 2.423334 3.367204 2.638477 2.743222 3.513796 22 H 2.547310 3.570603 2.824016 2.462367 4.193987 16 17 18 19 20 16 H 0.000000 17 H 1.767235 0.000000 18 H 1.772723 1.773603 0.000000 19 O 2.638232 3.384402 2.702701 0.000000 20 O 2.485986 3.797511 3.220967 1.300115 0.000000 21 O 4.423422 3.009282 3.999300 4.405848 5.334778 22 H 5.060614 3.823442 4.714774 4.632726 5.599198 21 22 21 O 0.000000 22 H 0.959272 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.014957 1.776613 -0.422915 2 6 0 -1.026428 1.390295 -0.663515 3 1 0 -0.953831 1.258148 -1.743168 4 1 0 -0.270602 2.105009 -0.346079 5 6 0 -0.797795 0.074819 0.049154 6 6 0 0.486627 -0.638747 -0.357813 7 1 0 0.383920 -1.689754 -0.077286 8 1 0 0.579318 -0.610580 -1.447695 9 6 0 1.771770 -0.112697 0.271205 10 1 0 1.682031 -0.145708 1.357503 11 6 0 2.964607 -0.953136 -0.149576 12 1 0 2.841802 -1.990558 0.161905 13 1 0 3.874837 -0.559111 0.299405 14 1 0 3.079839 -0.941154 -1.236452 15 6 0 -0.965616 0.195803 1.549143 16 1 0 -1.979801 0.516645 1.778696 17 1 0 -0.271347 0.939647 1.937989 18 1 0 -0.775882 -0.757436 2.042975 19 8 0 -1.824076 -0.895462 -0.444359 20 8 0 -3.040905 -0.490148 -0.231416 21 8 0 1.993042 1.262977 -0.017459 22 1 0 2.201199 1.341285 -0.950594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0748555 0.9110630 0.8484552 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 504.7995529008 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 = 504.7842688014 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000885 -0.000894 -0.000539 Ang= 0.16 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) = -462.050245401 A.U. after 16 cycles NFock= 16 Conv=0.32D-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 0.000133036 0.000214254 -0.000171803 2 6 -0.000142775 0.001162771 -0.000339124 3 1 -0.000087141 0.000176838 -0.000126281 4 1 -0.000551246 -0.000059684 -0.000164768 5 6 -0.001805038 -0.003785973 -0.001876058 6 6 0.000453690 -0.000067277 0.000570471 7 1 -0.000061958 0.000034019 -0.000210801 8 1 0.000314196 -0.000187736 -0.000072322 9 6 0.000781889 0.001848611 -0.000601106 10 1 0.000013365 -0.000544406 -0.000022291 11 6 0.000854078 -0.000399447 0.000647290 12 1 0.000151307 0.000003673 -0.000107970 13 1 0.000240985 -0.000234501 -0.000146740 14 1 0.000022459 0.000025088 -0.000015374 15 6 -0.000097633 0.000419730 0.001061767 16 1 0.000192438 0.000033861 0.000246098 17 1 -0.000350572 -0.000066364 0.000101924 18 1 -0.000012010 0.000032393 0.000222311 19 8 -0.003456300 0.004830872 0.002455867 20 8 0.002496454 -0.002815882 -0.001416990 21 8 0.001116884 -0.001404928 -0.000257630 22 1 -0.000206107 0.000784086 0.000223530 ------------------------------------------------------------------- Cartesian Forces: Max 0.004830872 RMS 0.001187372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081594 RMS 0.000894017 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= -1.52D-03 DEPred=-1.66D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.0454D-01 3.5577D-01 Trust test= 9.15D-01 RLast= 1.19D-01 DXMaxT set to 3.56D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00245 0.00264 0.00361 0.00415 Eigenvalues --- 0.00429 0.01221 0.03156 0.03541 0.04129 Eigenvalues --- 0.04684 0.04757 0.05563 0.05623 0.05637 Eigenvalues --- 0.05712 0.05800 0.05818 0.06276 0.07053 Eigenvalues --- 0.07300 0.08820 0.12569 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16185 0.16238 0.16935 Eigenvalues --- 0.17131 0.20264 0.22129 0.24749 0.28607 Eigenvalues --- 0.28888 0.29512 0.29801 0.30038 0.32794 Eigenvalues --- 0.33738 0.33822 0.33925 0.34094 0.34116 Eigenvalues --- 0.34187 0.34241 0.34260 0.34342 0.34381 Eigenvalues --- 0.34435 0.36952 0.40241 0.52467 0.58489 RFO step: Lambda=-3.57881347D-04 EMin= 2.29987532D-03 Quartic linear search produced a step of -0.07749. Iteration 1 RMS(Cart)= 0.03751852 RMS(Int)= 0.00043556 Iteration 2 RMS(Cart)= 0.00066938 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05652 -0.00008 0.00080 -0.00213 -0.00133 2.05520 R2 2.06005 0.00010 0.00088 -0.00182 -0.00094 2.05910 R3 2.05525 -0.00047 0.00079 -0.00313 -0.00234 2.05291 R4 2.86008 0.00177 0.00175 0.00130 0.00305 2.86313 R5 2.88116 0.00317 0.00214 0.00510 0.00724 2.88840 R6 2.86140 0.00168 0.00181 0.00090 0.00271 2.86411 R7 2.82718 -0.00099 0.00257 -0.00907 -0.00649 2.82068 R8 2.06479 -0.00008 0.00084 -0.00223 -0.00138 2.06341 R9 2.06770 0.00009 0.00081 -0.00166 -0.00086 2.06684 R10 2.88082 0.00242 0.00198 0.00302 0.00501 2.88582 R11 2.06074 -0.00001 0.00066 -0.00159 -0.00093 2.05981 R12 2.86980 0.00123 0.00175 -0.00033 0.00143 2.87123 R13 2.68897 -0.00045 0.00181 -0.00532 -0.00351 2.68546 R14 2.06002 -0.00005 0.00092 -0.00231 -0.00140 2.05862 R15 2.05742 0.00006 0.00091 -0.00201 -0.00110 2.05632 R16 2.06553 0.00002 0.00088 -0.00203 -0.00116 2.06438 R17 2.05642 -0.00012 0.00082 -0.00226 -0.00144 2.05498 R18 2.05843 -0.00023 0.00079 -0.00250 -0.00171 2.05672 R19 2.06018 0.00007 0.00086 -0.00186 -0.00100 2.05918 R20 2.45686 -0.00345 0.00265 -0.01134 -0.00869 2.44817 R21 1.81276 -0.00020 0.00178 -0.00455 -0.00277 1.80999 A1 1.89915 -0.00027 -0.00040 -0.00071 -0.00111 1.89804 A2 1.91076 -0.00035 -0.00025 -0.00184 -0.00210 1.90867 A3 1.91948 0.00029 0.00027 0.00073 0.00099 1.92047 A4 1.89911 -0.00018 -0.00026 0.00016 -0.00010 1.89901 A5 1.92936 0.00020 0.00026 0.00070 0.00096 1.93032 A6 1.90578 0.00030 0.00036 0.00092 0.00129 1.90707 A7 1.99146 0.00021 0.00033 0.00086 0.00120 1.99265 A8 1.96089 -0.00016 0.00014 -0.00233 -0.00219 1.95870 A9 1.88046 -0.00020 -0.00030 -0.00151 -0.00181 1.87865 A10 1.97707 -0.00003 0.00052 -0.00068 -0.00016 1.97691 A11 1.75820 0.00017 -0.00048 0.00381 0.00333 1.76153 A12 1.87818 0.00003 -0.00042 0.00047 0.00005 1.87823 A13 1.87808 -0.00112 -0.00032 -0.00493 -0.00523 1.87285 A14 1.90201 -0.00082 -0.00011 0.00064 0.00050 1.90251 A15 2.02478 0.00354 0.00120 0.01375 0.01494 2.03972 A16 1.86341 0.00042 -0.00061 -0.00313 -0.00376 1.85965 A17 1.88098 -0.00104 -0.00020 -0.00523 -0.00541 1.87556 A18 1.90784 -0.00118 -0.00012 -0.00248 -0.00266 1.90518 A19 1.90838 -0.00037 -0.00006 -0.00430 -0.00438 1.90400 A20 1.93570 0.00009 0.00058 -0.00023 0.00033 1.93604 A21 1.96167 0.00096 0.00040 0.00756 0.00796 1.96963 A22 1.90064 -0.00015 -0.00034 -0.00544 -0.00578 1.89486 A23 1.81743 0.00007 -0.00070 0.00297 0.00228 1.81971 A24 1.93551 -0.00064 0.00000 -0.00092 -0.00093 1.93458 A25 1.93801 0.00018 0.00030 0.00035 0.00065 1.93866 A26 1.91998 0.00050 0.00009 0.00292 0.00301 1.92299 A27 1.93078 -0.00014 0.00051 -0.00239 -0.00188 1.92890 A28 1.89733 -0.00028 -0.00033 -0.00014 -0.00047 1.89686 A29 1.88224 -0.00008 -0.00031 -0.00028 -0.00058 1.88165 A30 1.89437 -0.00020 -0.00031 -0.00052 -0.00082 1.89355 A31 1.91327 0.00029 0.00021 0.00101 0.00122 1.91449 A32 1.91511 0.00021 0.00049 -0.00015 0.00034 1.91545 A33 1.93861 0.00023 0.00034 0.00081 0.00115 1.93976 A34 1.89375 -0.00033 -0.00033 -0.00175 -0.00208 1.89167 A35 1.90122 -0.00023 -0.00048 0.00014 -0.00034 1.90087 A36 1.90124 -0.00018 -0.00026 -0.00013 -0.00038 1.90086 A37 1.96689 0.00508 0.00127 0.01569 0.01695 1.98385 A38 1.88599 0.00141 0.00091 0.00593 0.00684 1.89283 D1 3.01356 0.00005 -0.00076 -0.00176 -0.00251 3.01104 D2 -0.98857 0.00005 0.00045 -0.00414 -0.00369 -0.99226 D3 1.07724 -0.00014 -0.00017 -0.00590 -0.00607 1.07117 D4 0.91607 0.00008 -0.00060 -0.00179 -0.00239 0.91368 D5 -3.08606 0.00008 0.00061 -0.00418 -0.00357 -3.08963 D6 -1.02025 -0.00011 -0.00001 -0.00593 -0.00594 -1.02619 D7 -1.17265 -0.00001 -0.00067 -0.00300 -0.00368 -1.17632 D8 1.10842 -0.00001 0.00053 -0.00539 -0.00486 1.10356 D9 -3.10897 -0.00020 -0.00009 -0.00714 -0.00723 -3.11619 D10 -2.79807 0.00035 0.00008 0.04958 0.04965 -2.74842 D11 -0.78372 -0.00017 -0.00087 0.04361 0.04273 -0.74098 D12 1.37777 0.00021 -0.00022 0.05101 0.05080 1.42857 D13 1.21203 0.00042 -0.00096 0.05279 0.05184 1.26387 D14 -3.05680 -0.00011 -0.00190 0.04682 0.04492 -3.01188 D15 -0.89532 0.00027 -0.00125 0.05422 0.05299 -0.84233 D16 -0.78872 0.00030 -0.00042 0.05039 0.04998 -0.73874 D17 1.22563 -0.00022 -0.00136 0.04442 0.04306 1.26869 D18 -2.89607 0.00016 -0.00071 0.05182 0.05113 -2.84494 D19 1.06061 -0.00017 -0.00040 0.00341 0.00300 1.06362 D20 -1.01745 -0.00007 -0.00043 0.00503 0.00460 -1.01286 D21 -3.12064 -0.00012 -0.00065 0.00476 0.00411 -3.11652 D22 -2.93422 -0.00005 0.00070 0.00184 0.00253 -2.93169 D23 1.27089 0.00005 0.00068 0.00345 0.00413 1.27502 D24 -0.83229 0.00000 0.00045 0.00319 0.00364 -0.82864 D25 -1.00654 0.00015 0.00015 0.00633 0.00647 -1.00006 D26 -3.08460 0.00025 0.00012 0.00794 0.00807 -3.07654 D27 1.09540 0.00020 -0.00010 0.00768 0.00758 1.10298 D28 -1.02942 0.00015 0.00019 -0.00767 -0.00749 -1.03691 D29 -3.12044 -0.00008 0.00016 -0.00985 -0.00969 -3.13013 D30 1.08878 -0.00014 -0.00004 -0.01105 -0.01109 1.07769 D31 0.98855 0.00009 -0.00120 0.00272 0.00151 0.99006 D32 3.08475 -0.00027 -0.00129 -0.00695 -0.00824 3.07651 D33 -1.02066 -0.00033 -0.00053 -0.00266 -0.00319 -1.02385 D34 -1.11724 -0.00002 -0.00143 0.00397 0.00254 -1.11470 D35 0.97896 -0.00039 -0.00152 -0.00570 -0.00721 0.97174 D36 -3.12645 -0.00044 -0.00077 -0.00141 -0.00216 -3.12862 D37 -3.13618 0.00067 -0.00054 0.01181 0.01125 -3.12493 D38 -1.03998 0.00031 -0.00063 0.00214 0.00150 -1.03848 D39 1.13780 0.00025 0.00012 0.00643 0.00655 1.14435 D40 -1.05032 0.00051 0.00011 0.00997 0.01007 -1.04024 D41 3.13176 0.00042 0.00027 0.00799 0.00825 3.14001 D42 1.03898 0.00043 0.00026 0.00827 0.00853 1.04752 D43 1.05048 0.00002 0.00018 0.00101 0.00119 1.05167 D44 -1.05063 -0.00008 0.00034 -0.00097 -0.00063 -1.05126 D45 3.13979 -0.00006 0.00033 -0.00069 -0.00036 3.13943 D46 3.04037 -0.00033 -0.00085 0.00097 0.00013 3.04050 D47 0.93926 -0.00042 -0.00069 -0.00101 -0.00169 0.93757 D48 -1.15351 -0.00041 -0.00069 -0.00072 -0.00141 -1.15492 D49 -1.21235 0.00005 -0.00164 0.01276 0.01113 -1.20122 D50 3.00718 -0.00004 -0.00135 0.01227 0.01091 3.01809 D51 0.96554 0.00040 -0.00058 0.01743 0.01687 0.98240 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.118205 0.001800 NO RMS Displacement 0.037545 0.001200 NO Predicted change in Energy=-1.906873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.047515 1.764307 -0.436086 2 6 0 -1.055644 1.390139 -0.678949 3 1 0 -0.988872 1.249074 -1.757344 4 1 0 -0.310894 2.120073 -0.374479 5 6 0 -0.801541 0.084339 0.046212 6 6 0 0.492036 -0.618411 -0.364924 7 1 0 0.380386 -1.675792 -0.116445 8 1 0 0.597289 -0.563295 -1.452178 9 6 0 1.781889 -0.127740 0.288982 10 1 0 1.682055 -0.199112 1.372057 11 6 0 2.966412 -0.974794 -0.144551 12 1 0 2.822022 -2.019363 0.128877 13 1 0 3.878423 -0.613981 0.326768 14 1 0 3.094509 -0.927738 -1.228415 15 6 0 -0.956675 0.222707 1.547510 16 1 0 -1.972688 0.529734 1.784154 17 1 0 -0.272803 0.983388 1.919304 18 1 0 -0.745631 -0.719336 2.052875 19 8 0 -1.820202 -0.899989 -0.424330 20 8 0 -3.041894 -0.530021 -0.203085 21 8 0 2.031779 1.250728 0.050521 22 1 0 2.240031 1.364977 -0.877363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087562 0.000000 3 H 1.769721 1.089630 0.000000 4 H 1.773759 1.086351 1.769352 0.000000 5 C 2.146475 1.515104 2.155114 2.135867 0.000000 6 C 3.483063 2.555034 2.760330 2.853783 1.528474 7 H 4.222695 3.431986 3.622466 3.866916 2.126375 8 H 3.666765 2.673196 2.427698 3.030956 2.149728 9 C 4.332424 3.360423 3.709472 3.142066 2.603464 10 H 4.586294 3.771915 4.361680 3.521484 2.829569 11 C 5.720763 4.696320 4.815700 4.513513 3.918625 12 H 6.192555 5.226240 5.363155 5.215693 4.190777 13 H 6.430781 5.419685 5.612937 5.051452 4.740087 14 H 5.857927 4.785210 4.657497 4.649206 4.222343 15 C 2.738817 2.515912 3.460712 2.776882 1.515621 16 H 2.541503 2.765527 3.745337 3.154431 2.142522 17 H 3.050787 2.743940 3.755141 2.560263 2.143905 18 H 3.749442 3.465380 4.295530 3.760757 2.162340 19 O 2.674001 2.427769 2.662050 3.376576 1.492642 20 O 2.511378 2.803328 3.129824 3.809296 2.336400 21 O 4.140192 3.175491 3.520329 2.534660 3.064015 22 H 4.328654 3.301739 3.348674 2.707449 3.426980 6 7 8 9 10 6 C 0.000000 7 H 1.091908 0.000000 8 H 1.093726 1.751821 0.000000 9 C 1.527112 2.127215 2.150494 0.000000 10 H 2.146872 2.467906 3.047236 1.090006 0.000000 11 C 2.509603 2.679499 2.737145 1.519390 2.133390 12 H 2.763212 2.477864 3.093430 2.164659 2.481600 13 H 3.456309 3.682409 3.732701 2.152513 2.467544 14 H 2.759377 3.026966 2.533574 2.159968 3.047683 15 C 2.542371 2.856707 3.468534 3.034211 2.677986 16 H 3.465781 3.743471 4.274732 4.094466 3.749425 17 H 2.892825 3.412062 3.810010 2.848563 2.349310 18 H 2.718043 2.624628 3.756751 3.138417 2.574453 19 O 2.330078 2.353562 2.648414 3.752364 3.998004 20 O 3.538738 3.610028 3.847725 4.865474 4.990618 21 O 2.457047 3.364446 2.757997 1.421085 1.992687 22 H 2.692937 3.644661 2.597547 1.948964 2.795998 11 12 13 14 15 11 C 0.000000 12 H 1.089374 0.000000 13 H 1.088160 1.769249 0.000000 14 H 1.092421 1.762990 1.769621 0.000000 15 C 4.437081 4.617137 5.056523 5.043944 0.000000 16 H 5.511643 5.676890 6.137390 6.072584 1.087450 17 H 4.311205 4.669057 4.724451 4.989922 1.088369 18 H 4.321250 4.256758 4.936843 5.055390 1.089669 19 O 4.795367 4.807212 5.755022 4.980131 2.427813 20 O 6.025030 6.059196 6.941079 6.234174 2.824769 21 O 2.421681 3.365133 2.638853 2.740581 3.496950 22 H 2.557180 3.578406 2.837347 2.471824 4.171777 16 17 18 19 20 16 H 0.000000 17 H 1.764561 0.000000 18 H 1.771456 1.772196 0.000000 19 O 2.635291 3.381445 2.706267 0.000000 20 O 2.493070 3.803000 3.224596 1.295514 0.000000 21 O 4.422790 2.979080 3.950264 4.437209 5.383079 22 H 5.052554 3.779059 4.673846 4.671274 5.651938 21 22 21 O 0.000000 22 H 0.957805 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.054672 1.752218 -0.493134 2 6 0 -1.063546 1.371519 -0.728781 3 1 0 -1.001329 1.197644 -1.802648 4 1 0 -0.318102 2.110940 -0.449984 5 6 0 -0.805196 0.088648 0.034789 6 6 0 0.487183 -0.625400 -0.360336 7 1 0 0.377508 -1.674782 -0.079211 8 1 0 0.587676 -0.603429 -1.449214 9 6 0 1.779441 -0.114072 0.272659 10 1 0 1.684363 -0.152417 1.357833 11 6 0 2.962792 -0.973120 -0.139971 12 1 0 2.820475 -2.008958 0.165842 13 1 0 3.876531 -0.597434 0.316135 14 1 0 3.086151 -0.959084 -1.225314 15 6 0 -0.953939 0.272675 1.531826 16 1 0 -1.969176 0.586057 1.763412 17 1 0 -0.269107 1.044841 1.877241 18 1 0 -0.739908 -0.653349 2.064787 19 8 0 -1.825051 -0.910314 -0.401042 20 8 0 -3.046086 -0.534638 -0.185873 21 8 0 2.027127 1.256651 -0.008856 22 1 0 2.231259 1.342668 -0.940694 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0621088 0.9049246 0.8413446 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 503.8549608463 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 = 503.8397154977 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.014901 -0.001444 -0.000252 Ang= 1.72 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050352245 A.U. after 17 cycles NFock= 17 Conv=0.24D-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 -0.000324722 0.000358673 0.000164863 2 6 0.000493365 -0.000246511 -0.000349615 3 1 -0.000049853 -0.000024613 -0.000395688 4 1 0.000640628 0.000650346 0.000294362 5 6 -0.000848569 -0.001265028 0.000028510 6 6 0.000248403 0.000158656 -0.000114869 7 1 -0.000090855 -0.000415070 0.000042905 8 1 0.000117509 -0.000071495 -0.000465708 9 6 -0.000072673 0.000940083 0.000189737 10 1 -0.000229663 0.000093841 0.000453840 11 6 0.000006342 -0.000402943 -0.000199470 12 1 0.000044991 -0.000452735 0.000062578 13 1 0.000275602 0.000170946 0.000156905 14 1 0.000202995 -0.000048293 -0.000476016 15 6 0.000155137 0.000358494 0.000353063 16 1 -0.000448755 0.000031479 0.000124323 17 1 0.000382347 0.000197194 0.000135067 18 1 -0.000014598 -0.000321114 0.000261784 19 8 0.000381000 -0.000129195 -0.000088940 20 8 0.000086077 0.000305111 -0.000029546 21 8 -0.001026161 -0.000243826 0.001033658 22 1 0.000071452 0.000356003 -0.001181744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265028 RMS 0.000416752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139873 RMS 0.000431062 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= -1.07D-04 DEPred=-1.91D-04 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.9834D-01 4.6696D-01 Trust test= 5.60D-01 RLast= 1.56D-01 DXMaxT set to 4.67D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00249 0.00328 0.00361 0.00417 Eigenvalues --- 0.00437 0.01177 0.03159 0.03417 0.04145 Eigenvalues --- 0.04723 0.04815 0.05561 0.05610 0.05630 Eigenvalues --- 0.05702 0.05798 0.05802 0.06295 0.06996 Eigenvalues --- 0.07362 0.08963 0.12644 0.15694 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16072 0.16319 0.17091 Eigenvalues --- 0.17414 0.20340 0.22932 0.26168 0.28330 Eigenvalues --- 0.28825 0.29493 0.29803 0.30433 0.33733 Eigenvalues --- 0.33817 0.33892 0.34004 0.34095 0.34116 Eigenvalues --- 0.34206 0.34247 0.34284 0.34360 0.34381 Eigenvalues --- 0.35937 0.36581 0.40273 0.53043 0.56082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.23163354D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70488 0.29512 Iteration 1 RMS(Cart)= 0.02717892 RMS(Int)= 0.00027840 Iteration 2 RMS(Cart)= 0.00044985 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05520 0.00046 0.00039 0.00005 0.00045 2.05564 R2 2.05910 0.00039 0.00028 0.00015 0.00043 2.05953 R3 2.05291 0.00096 0.00069 0.00045 0.00114 2.05404 R4 2.86313 0.00065 -0.00090 0.00310 0.00220 2.86533 R5 2.88840 -0.00029 -0.00214 0.00336 0.00123 2.88962 R6 2.86411 0.00088 -0.00080 0.00343 0.00263 2.86674 R7 2.82068 -0.00040 0.00192 -0.00488 -0.00296 2.81772 R8 2.06341 0.00042 0.00041 -0.00004 0.00037 2.06378 R9 2.06684 0.00047 0.00025 0.00037 0.00063 2.06747 R10 2.88582 -0.00046 -0.00148 0.00166 0.00018 2.88600 R11 2.05981 0.00047 0.00027 0.00032 0.00060 2.06041 R12 2.87123 0.00095 -0.00042 0.00288 0.00246 2.87369 R13 2.68546 -0.00003 0.00104 -0.00227 -0.00123 2.68423 R14 2.05862 0.00044 0.00041 -0.00001 0.00040 2.05902 R15 2.05632 0.00036 0.00032 -0.00002 0.00031 2.05663 R16 2.06438 0.00049 0.00034 0.00024 0.00058 2.06496 R17 2.05498 0.00046 0.00042 -0.00001 0.00041 2.05539 R18 2.05672 0.00042 0.00050 -0.00023 0.00028 2.05700 R19 2.05918 0.00040 0.00030 0.00013 0.00042 2.05960 R20 2.44817 0.00000 0.00257 -0.00531 -0.00275 2.44542 R21 1.80999 0.00120 0.00082 -0.00024 0.00057 1.81056 A1 1.89804 -0.00006 0.00033 -0.00051 -0.00018 1.89786 A2 1.90867 -0.00013 0.00062 -0.00215 -0.00153 1.90713 A3 1.92047 0.00019 -0.00029 0.00134 0.00104 1.92151 A4 1.89901 0.00001 0.00003 0.00003 0.00006 1.89907 A5 1.93032 0.00006 -0.00028 0.00100 0.00071 1.93104 A6 1.90707 -0.00007 -0.00038 0.00024 -0.00014 1.90693 A7 1.99265 -0.00086 -0.00035 -0.00525 -0.00561 1.98704 A8 1.95870 0.00013 0.00065 -0.00229 -0.00166 1.95704 A9 1.87865 0.00023 0.00054 0.00136 0.00191 1.88056 A10 1.97691 0.00036 0.00005 0.00000 0.00002 1.97694 A11 1.76153 0.00025 -0.00098 0.00483 0.00385 1.76538 A12 1.87823 -0.00007 -0.00001 0.00286 0.00285 1.88107 A13 1.87285 0.00069 0.00154 0.00145 0.00298 1.87584 A14 1.90251 0.00063 -0.00015 -0.00049 -0.00064 1.90187 A15 2.03972 -0.00214 -0.00441 0.00147 -0.00294 2.03678 A16 1.85965 -0.00034 0.00111 -0.00130 -0.00018 1.85947 A17 1.87556 0.00084 0.00160 0.00214 0.00374 1.87930 A18 1.90518 0.00044 0.00078 -0.00337 -0.00258 1.90261 A19 1.90400 0.00014 0.00129 -0.00240 -0.00111 1.90289 A20 1.93604 0.00016 -0.00010 0.00080 0.00071 1.93675 A21 1.96963 -0.00100 -0.00235 -0.00030 -0.00265 1.96698 A22 1.89486 -0.00005 0.00171 -0.00119 0.00052 1.89537 A23 1.81971 -0.00001 -0.00067 0.00051 -0.00017 1.81955 A24 1.93458 0.00077 0.00028 0.00239 0.00267 1.93725 A25 1.93866 0.00016 -0.00019 0.00114 0.00095 1.93960 A26 1.92299 -0.00015 -0.00089 0.00092 0.00004 1.92303 A27 1.92890 0.00022 0.00055 -0.00014 0.00041 1.92931 A28 1.89686 -0.00002 0.00014 -0.00048 -0.00034 1.89652 A29 1.88165 -0.00014 0.00017 -0.00056 -0.00039 1.88127 A30 1.89355 -0.00007 0.00024 -0.00097 -0.00073 1.89282 A31 1.91449 0.00002 -0.00036 0.00085 0.00049 1.91497 A32 1.91545 -0.00005 -0.00010 0.00005 -0.00005 1.91540 A33 1.93976 0.00011 -0.00034 0.00094 0.00060 1.94036 A34 1.89167 0.00008 0.00061 -0.00049 0.00013 1.89180 A35 1.90087 -0.00011 0.00010 -0.00086 -0.00076 1.90012 A36 1.90086 -0.00005 0.00011 -0.00054 -0.00043 1.90043 A37 1.98385 -0.00067 -0.00500 0.00797 0.00297 1.98682 A38 1.89283 0.00033 -0.00202 0.00534 0.00332 1.89615 D1 3.01104 0.00015 0.00074 0.00923 0.00996 3.02101 D2 -0.99226 0.00001 0.00109 0.00222 0.00332 -0.98894 D3 1.07117 0.00015 0.00179 0.00526 0.00705 1.07823 D4 0.91368 0.00008 0.00071 0.00836 0.00906 0.92274 D5 -3.08963 -0.00007 0.00105 0.00135 0.00241 -3.08722 D6 -1.02619 0.00007 0.00175 0.00439 0.00615 -1.02005 D7 -1.17632 0.00007 0.00109 0.00755 0.00863 -1.16769 D8 1.10356 -0.00008 0.00143 0.00055 0.00198 1.10554 D9 -3.11619 0.00006 0.00213 0.00359 0.00572 -3.11047 D10 -2.74842 -0.00029 -0.01465 -0.01420 -0.02884 -2.77726 D11 -0.74098 -0.00001 -0.01261 -0.01521 -0.02781 -0.76880 D12 1.42857 -0.00050 -0.01499 -0.01907 -0.03407 1.39450 D13 1.26387 -0.00002 -0.01530 -0.00595 -0.02125 1.24262 D14 -3.01188 0.00026 -0.01326 -0.00696 -0.02022 -3.03210 D15 -0.84233 -0.00023 -0.01564 -0.01083 -0.02647 -0.86880 D16 -0.73874 -0.00023 -0.01475 -0.01199 -0.02674 -0.76548 D17 1.26869 0.00006 -0.01271 -0.01300 -0.02571 1.24298 D18 -2.84494 -0.00044 -0.01509 -0.01687 -0.03196 -2.87691 D19 1.06362 0.00038 -0.00089 0.00252 0.00163 1.06525 D20 -1.01286 0.00030 -0.00136 0.00257 0.00121 -1.01164 D21 -3.11652 0.00033 -0.00121 0.00261 0.00139 -3.11513 D22 -2.93169 -0.00039 -0.00075 -0.00708 -0.00783 -2.93952 D23 1.27502 -0.00046 -0.00122 -0.00703 -0.00825 1.26677 D24 -0.82864 -0.00044 -0.00108 -0.00699 -0.00807 -0.83671 D25 -1.00006 0.00006 -0.00191 0.00036 -0.00155 -1.00162 D26 -3.07654 -0.00002 -0.00238 0.00041 -0.00197 -3.07851 D27 1.10298 0.00001 -0.00224 0.00045 -0.00179 1.10119 D28 -1.03691 -0.00021 0.00221 0.02910 0.03131 -1.00559 D29 -3.13013 0.00054 0.00286 0.03215 0.03501 -3.09512 D30 1.07769 0.00004 0.00327 0.02875 0.03202 1.10971 D31 0.99006 0.00008 -0.00045 0.03062 0.03017 1.02023 D32 3.07651 0.00020 0.00243 0.02811 0.03054 3.10705 D33 -1.02385 0.00059 0.00094 0.03168 0.03261 -0.99124 D34 -1.11470 -0.00005 -0.00075 0.02610 0.02535 -1.08936 D35 0.97174 0.00007 0.00213 0.02359 0.02572 0.99746 D36 -3.12862 0.00045 0.00064 0.02716 0.02779 -3.10083 D37 -3.12493 -0.00032 -0.00332 0.02821 0.02490 -3.10003 D38 -1.03848 -0.00020 -0.00044 0.02570 0.02527 -1.01321 D39 1.14435 0.00018 -0.00193 0.02927 0.02734 1.17169 D40 -1.04024 -0.00031 -0.00297 0.00399 0.00102 -1.03922 D41 3.14001 -0.00029 -0.00244 0.00323 0.00080 3.14081 D42 1.04752 -0.00024 -0.00252 0.00394 0.00142 1.04894 D43 1.05167 -0.00008 -0.00035 0.00076 0.00041 1.05208 D44 -1.05126 -0.00005 0.00019 0.00000 0.00019 -1.05107 D45 3.13943 -0.00001 0.00011 0.00071 0.00081 3.14024 D46 3.04050 0.00030 -0.00004 0.00198 0.00194 3.04244 D47 0.93757 0.00033 0.00050 0.00122 0.00172 0.93929 D48 -1.15492 0.00037 0.00042 0.00192 0.00234 -1.15258 D49 -1.20122 -0.00001 -0.00328 0.01258 0.00929 -1.19193 D50 3.01809 0.00034 -0.00322 0.01530 0.01208 3.03018 D51 0.98240 0.00004 -0.00498 0.01528 0.01030 0.99270 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.101355 0.001800 NO RMS Displacement 0.027183 0.001200 NO Predicted change in Energy=-7.226433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.015801 1.778819 -0.437260 2 6 0 -1.029929 1.385099 -0.674630 3 1 0 -0.960169 1.242461 -1.752859 4 1 0 -0.273498 2.102198 -0.366328 5 6 0 -0.803116 0.074665 0.053646 6 6 0 0.488334 -0.639614 -0.346578 7 1 0 0.378281 -1.692067 -0.076540 8 1 0 0.590345 -0.606451 -1.435365 9 6 0 1.779773 -0.130186 0.289840 10 1 0 1.694360 -0.202876 1.374377 11 6 0 2.972104 -0.960241 -0.159439 12 1 0 2.847404 -2.007373 0.114716 13 1 0 3.884740 -0.586118 0.300532 14 1 0 3.086532 -0.910722 -1.245030 15 6 0 -0.967581 0.219213 1.554775 16 1 0 -1.980576 0.542518 1.783545 17 1 0 -0.274459 0.969963 1.930036 18 1 0 -0.775252 -0.724701 2.064580 19 8 0 -1.829360 -0.895159 -0.425482 20 8 0 -3.047871 -0.495489 -0.252027 21 8 0 2.001812 1.251853 0.048390 22 1 0 2.186397 1.374105 -0.883787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087798 0.000000 3 H 1.769983 1.089857 0.000000 4 H 1.773478 1.086953 1.770065 0.000000 5 C 2.148426 1.516267 2.156819 2.137232 0.000000 6 C 3.482490 2.551902 2.760071 2.845753 1.529123 7 H 4.231879 3.436527 3.634962 3.860730 2.129317 8 H 3.671202 2.677737 2.433798 3.037408 2.150071 9 C 4.310378 3.334774 3.682942 3.103227 2.601743 10 H 4.579786 3.760564 4.349152 3.495123 2.838793 11 C 5.697266 4.667152 4.780550 4.467132 3.920296 12 H 6.187948 5.212067 5.342927 5.182664 4.202964 13 H 6.399504 5.384293 5.570750 4.996268 4.740631 14 H 5.824081 4.747778 4.611927 4.597782 4.217452 15 C 2.738493 2.516630 3.462302 2.778133 1.517014 16 H 2.541980 2.767002 3.746639 3.157320 2.144260 17 H 3.048051 2.743603 3.756084 2.560322 2.145199 18 H 3.750437 3.466899 4.298460 3.761971 2.164167 19 O 2.680497 2.429144 2.662113 3.377625 1.491073 20 O 2.504388 2.790573 3.103460 3.802392 2.336117 21 O 4.081025 3.119610 3.466687 2.464166 3.041943 22 H 4.245191 3.223138 3.267031 2.617053 3.391830 6 7 8 9 10 6 C 0.000000 7 H 1.092103 0.000000 8 H 1.094058 1.752124 0.000000 9 C 1.527207 2.130232 2.148930 0.000000 10 H 2.146375 2.460673 3.045714 1.090321 0.000000 11 C 2.511361 2.696361 2.725056 1.520689 2.135140 12 H 2.765641 2.496511 3.075655 2.166642 2.484445 13 H 3.457917 3.696020 3.723814 2.153805 2.469369 14 H 2.762489 3.051310 2.521856 2.161638 3.049669 15 C 2.544095 2.850530 3.471281 3.044684 2.701228 16 H 3.468484 3.743994 4.276815 4.101696 3.772026 17 H 2.890600 3.396884 3.815612 2.849639 2.358083 18 H 2.723522 2.617408 3.758783 3.167224 2.616805 19 O 2.333074 2.372867 2.637838 3.758019 4.016883 20 O 3.540404 3.633334 3.827430 4.871675 5.021909 21 O 2.454437 3.364242 2.765333 1.420433 1.992236 22 H 2.688322 3.649979 2.602734 1.950804 2.797906 11 12 13 14 15 11 C 0.000000 12 H 1.089586 0.000000 13 H 1.088322 1.769339 0.000000 14 H 1.092727 1.763161 1.769538 0.000000 15 C 4.455420 4.646027 5.076092 5.054848 0.000000 16 H 5.528337 5.709319 6.154274 6.079453 1.087667 17 H 4.316454 4.680379 4.730287 4.991421 1.088515 18 H 4.363991 4.309392 4.984637 5.089351 1.089892 19 O 4.809269 4.837453 5.768322 4.983763 2.430206 20 O 6.038599 6.097095 6.955188 6.228112 2.846566 21 O 2.424463 3.367786 2.643318 2.743407 3.486092 22 H 2.567331 3.587246 2.851221 2.482171 4.150655 16 17 18 19 20 16 H 0.000000 17 H 1.764937 0.000000 18 H 1.771335 1.772226 0.000000 19 O 2.639996 3.383026 2.709355 0.000000 20 O 2.521930 3.821095 3.253306 1.294061 0.000000 21 O 4.401515 2.966726 3.960287 4.417250 5.351893 22 H 5.016957 3.759886 4.676454 4.635289 5.593931 21 22 21 O 0.000000 22 H 0.958109 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.024053 1.754813 -0.508330 2 6 0 -1.038524 1.354015 -0.735046 3 1 0 -0.975049 1.165997 -1.806685 4 1 0 -0.282298 2.085549 -0.462195 5 6 0 -0.803350 0.076232 0.046637 6 6 0 0.487676 -0.650923 -0.331140 7 1 0 0.382388 -1.691276 -0.016068 8 1 0 0.582821 -0.663660 -1.420979 9 6 0 1.781546 -0.111542 0.274935 10 1 0 1.703087 -0.138432 1.362097 11 6 0 2.973490 -0.956711 -0.146320 12 1 0 2.853565 -1.991612 0.172732 13 1 0 3.887866 -0.561000 0.291601 14 1 0 3.081023 -0.952937 -1.233736 15 6 0 -0.958907 0.283827 1.541307 16 1 0 -1.971404 0.613836 1.762587 17 1 0 -0.265670 1.051651 1.880031 18 1 0 -0.760648 -0.637118 2.089412 19 8 0 -1.829705 -0.915758 -0.384468 20 8 0 -3.048281 -0.512345 -0.220387 21 8 0 1.998028 1.259610 -0.026245 22 1 0 2.176457 1.342739 -0.963915 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0681561 0.9061895 0.8440773 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 504.1458625191 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 = 504.1305727015 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004587 0.000507 -0.000273 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050384343 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000235560 0.000105487 -0.000026255 2 6 0.000063596 0.000268854 0.000043551 3 1 -0.000075800 -0.000122122 -0.000281116 4 1 0.000059611 0.000111041 0.000174533 5 6 -0.000182525 0.000304320 -0.000190486 6 6 -0.000313364 -0.000119079 -0.000363226 7 1 0.000049685 -0.000326170 0.000064567 8 1 -0.000223915 -0.000018535 -0.000332838 9 6 -0.000281029 0.000282119 0.000348119 10 1 -0.000090430 0.000158379 0.000352275 11 6 -0.000257489 0.000018612 -0.000180059 12 1 -0.000090617 -0.000286319 0.000091477 13 1 0.000160039 0.000158156 0.000168261 14 1 0.000075148 0.000018836 -0.000251486 15 6 0.000045824 -0.000156162 -0.000154092 16 1 -0.000450083 0.000063696 0.000011484 17 1 0.000269802 0.000176474 0.000041538 18 1 0.000011556 -0.000250397 0.000100406 19 8 0.002119142 -0.001230525 -0.000441960 20 8 -0.001047439 0.000898736 0.000730431 21 8 0.000328717 -0.000068490 0.001005284 22 1 0.000065129 0.000013088 -0.000910406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119142 RMS 0.000440147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734936 RMS 0.000298463 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= -3.21D-05 DEPred=-7.23D-05 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.35D-01 DXMaxT set to 4.67D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.00260 0.00359 0.00410 0.00417 Eigenvalues --- 0.00501 0.01094 0.03196 0.03675 0.04164 Eigenvalues --- 0.04727 0.04822 0.05555 0.05607 0.05625 Eigenvalues --- 0.05702 0.05785 0.05796 0.06303 0.07225 Eigenvalues --- 0.07587 0.08957 0.12732 0.15409 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16017 0.16131 0.16277 0.17079 Eigenvalues --- 0.18186 0.20478 0.23839 0.25750 0.27780 Eigenvalues --- 0.28976 0.29539 0.29931 0.30391 0.33730 Eigenvalues --- 0.33814 0.33897 0.34094 0.34116 0.34150 Eigenvalues --- 0.34220 0.34257 0.34325 0.34377 0.34623 Eigenvalues --- 0.34977 0.38010 0.40476 0.53736 0.56995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.87536351D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55742 0.32061 0.12197 Iteration 1 RMS(Cart)= 0.01170446 RMS(Int)= 0.00019224 Iteration 2 RMS(Cart)= 0.00020371 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 0.00025 -0.00004 0.00065 0.00062 2.05626 R2 2.05953 0.00029 -0.00007 0.00074 0.00067 2.06020 R3 2.05404 0.00016 -0.00022 0.00091 0.00069 2.05473 R4 2.86533 0.00039 -0.00134 0.00251 0.00116 2.86649 R5 2.88962 -0.00041 -0.00143 0.00081 -0.00061 2.88901 R6 2.86674 0.00000 -0.00149 0.00210 0.00061 2.86735 R7 2.81772 -0.00061 0.00210 -0.00315 -0.00104 2.81668 R8 2.06378 0.00033 0.00000 0.00073 0.00073 2.06451 R9 2.06747 0.00031 -0.00017 0.00091 0.00074 2.06821 R10 2.88600 0.00028 -0.00069 0.00119 0.00050 2.88650 R11 2.06041 0.00035 -0.00015 0.00092 0.00077 2.06117 R12 2.87369 0.00001 -0.00126 0.00192 0.00065 2.87434 R13 2.68423 -0.00001 0.00097 -0.00087 0.00010 2.68433 R14 2.05902 0.00031 -0.00001 0.00073 0.00072 2.05974 R15 2.05663 0.00026 0.00000 0.00061 0.00061 2.05724 R16 2.06496 0.00026 -0.00012 0.00078 0.00067 2.06562 R17 2.05539 0.00044 -0.00001 0.00091 0.00091 2.05630 R18 2.05700 0.00031 0.00009 0.00061 0.00069 2.05769 R19 2.05960 0.00027 -0.00006 0.00070 0.00063 2.06023 R20 2.44542 0.00136 0.00228 -0.00101 0.00127 2.44669 R21 1.81056 0.00090 0.00008 0.00124 0.00133 1.81189 A1 1.89786 -0.00004 0.00022 -0.00058 -0.00037 1.89749 A2 1.90713 -0.00002 0.00093 -0.00128 -0.00035 1.90678 A3 1.92151 0.00009 -0.00058 0.00094 0.00035 1.92187 A4 1.89907 0.00013 -0.00002 0.00066 0.00064 1.89972 A5 1.93104 -0.00009 -0.00043 0.00028 -0.00015 1.93088 A6 1.90693 -0.00006 -0.00009 -0.00004 -0.00013 1.90680 A7 1.98704 0.00029 0.00234 -0.00180 0.00054 1.98758 A8 1.95704 -0.00010 0.00100 -0.00083 0.00018 1.95722 A9 1.88056 0.00022 -0.00062 0.00221 0.00158 1.88214 A10 1.97694 -0.00006 0.00001 -0.00028 -0.00026 1.97668 A11 1.76538 -0.00026 -0.00211 0.00097 -0.00114 1.76424 A12 1.88107 -0.00011 -0.00127 0.00025 -0.00102 1.88006 A13 1.87584 0.00008 -0.00068 0.00044 -0.00024 1.87559 A14 1.90187 -0.00001 0.00022 0.00044 0.00067 1.90254 A15 2.03678 -0.00029 -0.00052 -0.00139 -0.00190 2.03487 A16 1.85947 -0.00006 0.00054 -0.00058 -0.00004 1.85943 A17 1.87930 -0.00010 -0.00099 0.00039 -0.00061 1.87869 A18 1.90261 0.00038 0.00146 0.00072 0.00219 1.90480 A19 1.90289 0.00003 0.00102 -0.00085 0.00018 1.90307 A20 1.93675 -0.00044 -0.00035 -0.00068 -0.00103 1.93571 A21 1.96698 0.00052 0.00020 0.00041 0.00061 1.96759 A22 1.89537 0.00020 0.00048 0.00016 0.00064 1.89601 A23 1.81955 -0.00013 -0.00020 -0.00011 -0.00031 1.81924 A24 1.93725 -0.00015 -0.00107 0.00106 -0.00001 1.93724 A25 1.93960 -0.00006 -0.00050 0.00050 0.00000 1.93960 A26 1.92303 -0.00016 -0.00038 -0.00033 -0.00072 1.92231 A27 1.92931 0.00009 0.00005 0.00056 0.00061 1.92992 A28 1.89652 0.00009 0.00021 -0.00014 0.00007 1.89659 A29 1.88127 0.00001 0.00024 -0.00013 0.00011 1.88138 A30 1.89282 0.00003 0.00042 -0.00048 -0.00006 1.89276 A31 1.91497 -0.00010 -0.00036 0.00009 -0.00027 1.91470 A32 1.91540 -0.00008 -0.00002 -0.00014 -0.00015 1.91524 A33 1.94036 -0.00001 -0.00041 0.00040 0.00000 1.94036 A34 1.89180 0.00012 0.00020 0.00045 0.00065 1.89245 A35 1.90012 0.00003 0.00038 -0.00063 -0.00025 1.89987 A36 1.90043 0.00005 0.00024 -0.00018 0.00005 1.90049 A37 1.98682 -0.00173 -0.00338 -0.00029 -0.00367 1.98315 A38 1.89615 -0.00021 -0.00230 0.00208 -0.00023 1.89592 D1 3.02101 -0.00007 -0.00410 0.00341 -0.00069 3.02032 D2 -0.98894 0.00001 -0.00102 0.00061 -0.00041 -0.98935 D3 1.07823 -0.00004 -0.00238 0.00184 -0.00054 1.07768 D4 0.92274 -0.00001 -0.00372 0.00335 -0.00037 0.92237 D5 -3.08722 0.00007 -0.00063 0.00055 -0.00008 -3.08730 D6 -1.02005 0.00001 -0.00200 0.00178 -0.00022 -1.02027 D7 -1.16769 -0.00008 -0.00337 0.00238 -0.00099 -1.16868 D8 1.10554 0.00001 -0.00029 -0.00041 -0.00070 1.10484 D9 -3.11047 -0.00005 -0.00165 0.00081 -0.00084 -3.11131 D10 -2.77726 -0.00006 0.00671 -0.00134 0.00536 -2.77190 D11 -0.76880 -0.00009 0.00710 -0.00156 0.00553 -0.76326 D12 1.39450 0.00020 0.00888 -0.00126 0.00761 1.40212 D13 1.24262 -0.00013 0.00308 0.00177 0.00485 1.24747 D14 -3.03210 -0.00016 0.00347 0.00155 0.00502 -3.02708 D15 -0.86880 0.00013 0.00525 0.00185 0.00710 -0.86170 D16 -0.76548 0.00017 0.00574 0.00104 0.00678 -0.75870 D17 1.24298 0.00014 0.00613 0.00082 0.00695 1.24993 D18 -2.87691 0.00043 0.00791 0.00112 0.00903 -2.86787 D19 1.06525 -0.00002 -0.00109 -0.00017 -0.00126 1.06399 D20 -1.01164 -0.00006 -0.00110 -0.00069 -0.00179 -1.01343 D21 -3.11513 -0.00006 -0.00112 -0.00063 -0.00175 -3.11688 D22 -2.93952 0.00024 0.00316 -0.00372 -0.00056 -2.94009 D23 1.26677 0.00020 0.00315 -0.00425 -0.00110 1.26567 D24 -0.83671 0.00020 0.00313 -0.00419 -0.00106 -0.83777 D25 -1.00162 -0.00016 -0.00010 -0.00255 -0.00265 -1.00427 D26 -3.07851 -0.00020 -0.00011 -0.00308 -0.00319 -3.08170 D27 1.10119 -0.00020 -0.00013 -0.00302 -0.00315 1.09804 D28 -1.00559 -0.00009 -0.01295 -0.02703 -0.03998 -1.04557 D29 -3.09512 -0.00039 -0.01431 -0.02637 -0.04068 -3.13580 D30 1.10971 -0.00015 -0.01282 -0.02662 -0.03944 1.07027 D31 1.02023 -0.00011 -0.01354 0.00217 -0.01136 1.00887 D32 3.10705 -0.00012 -0.01251 0.00141 -0.01110 3.09595 D33 -0.99124 -0.00027 -0.01404 0.00260 -0.01145 -1.00269 D34 -1.08936 0.00005 -0.01153 0.00223 -0.00930 -1.09866 D35 0.99746 0.00004 -0.01050 0.00146 -0.00904 0.98842 D36 -3.10083 -0.00011 -0.01203 0.00265 -0.00939 -3.11021 D37 -3.10003 -0.00002 -0.01239 0.00233 -0.01007 -3.11009 D38 -1.01321 -0.00003 -0.01137 0.00156 -0.00980 -1.02301 D39 1.17169 -0.00018 -0.01290 0.00275 -0.01015 1.16154 D40 -1.03922 0.00010 -0.00168 0.00322 0.00154 -1.03768 D41 3.14081 0.00014 -0.00136 0.00329 0.00193 -3.14044 D42 1.04894 0.00014 -0.00167 0.00375 0.00208 1.05101 D43 1.05208 -0.00001 -0.00033 0.00186 0.00154 1.05362 D44 -1.05107 0.00003 -0.00001 0.00193 0.00193 -1.04914 D45 3.14024 0.00003 -0.00032 0.00239 0.00208 -3.14087 D46 3.04244 -0.00013 -0.00087 0.00240 0.00152 3.04397 D47 0.93929 -0.00009 -0.00056 0.00247 0.00191 0.94121 D48 -1.15258 -0.00009 -0.00086 0.00293 0.00206 -1.15052 D49 -1.19193 0.00023 -0.00547 0.00974 0.00427 -1.18766 D50 3.03018 0.00001 -0.00668 0.01061 0.00394 3.03411 D51 0.99270 -0.00008 -0.00662 0.00998 0.00337 0.99607 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.081759 0.001800 NO RMS Displacement 0.011728 0.001200 NO Predicted change in Energy=-2.911008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.020270 1.780675 -0.438296 2 6 0 -1.033570 1.389350 -0.677672 3 1 0 -0.965190 1.248931 -1.756639 4 1 0 -0.278272 2.107783 -0.368415 5 6 0 -0.802634 0.077350 0.047762 6 6 0 0.489021 -0.633974 -0.355812 7 1 0 0.378681 -1.688461 -0.092335 8 1 0 0.592678 -0.594111 -1.444610 9 6 0 1.778161 -0.128221 0.288780 10 1 0 1.685162 -0.198788 1.373241 11 6 0 2.969838 -0.964265 -0.152227 12 1 0 2.838094 -2.011132 0.121159 13 1 0 3.880835 -0.594135 0.314929 14 1 0 3.093002 -0.915302 -1.237242 15 6 0 -0.964851 0.218160 1.549815 16 1 0 -1.978283 0.540131 1.780802 17 1 0 -0.271142 0.968527 1.925819 18 1 0 -0.771271 -0.727216 2.057146 19 8 0 -1.826455 -0.894894 -0.429929 20 8 0 -3.044659 -0.516214 -0.208762 21 8 0 2.007797 1.252576 0.047017 22 1 0 2.195801 1.373127 -0.885420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088124 0.000000 3 H 1.770303 1.090211 0.000000 4 H 1.773821 1.087318 1.771059 0.000000 5 C 2.149466 1.516882 2.157519 2.137947 0.000000 6 C 3.483371 2.552590 2.760865 2.847126 1.528799 7 H 4.231969 3.436567 3.633753 3.862548 2.129136 8 H 3.671481 2.677124 2.433334 3.035948 2.150565 9 C 4.312841 3.338095 3.688666 3.108140 2.600163 10 H 4.574949 3.757649 4.349298 3.494095 2.832362 11 C 5.702430 4.673635 4.791327 4.475984 3.918737 12 H 6.188254 5.214517 5.349682 5.188148 4.197862 13 H 6.405474 5.391738 5.583210 5.006544 4.738897 14 H 5.835422 4.759531 4.628455 4.610791 4.220494 15 C 2.740063 2.517560 3.463398 2.778789 1.517335 16 H 2.542658 2.767264 3.747298 3.157009 2.144702 17 H 3.050914 2.745279 3.757768 2.561535 2.145642 18 H 3.751900 3.468124 4.299735 3.763458 2.164702 19 O 2.682593 2.430599 2.664193 3.378864 1.490522 20 O 2.525422 2.809898 3.136216 3.816247 2.333409 21 O 4.091422 3.129504 3.477332 2.475898 3.046257 22 H 4.259257 3.236087 3.281205 2.632119 3.397128 6 7 8 9 10 6 C 0.000000 7 H 1.092491 0.000000 8 H 1.094447 1.752725 0.000000 9 C 1.527471 2.130292 2.151061 0.000000 10 H 2.147036 2.464535 3.047964 1.090726 0.000000 11 C 2.510974 2.691123 2.730963 1.521036 2.136211 12 H 2.764454 2.489660 3.082446 2.167235 2.486273 13 H 3.457728 3.691679 3.729337 2.153833 2.469272 14 H 2.763473 3.045673 2.529384 2.162649 3.051234 15 C 2.543873 2.852532 3.471637 3.038800 2.688418 16 H 3.468607 3.745737 4.277807 4.096791 3.759380 17 H 2.889931 3.399236 3.814160 2.842955 2.344161 18 H 2.723857 2.620430 3.760369 3.159987 2.604040 19 O 2.331308 2.367771 2.640502 3.754675 4.008420 20 O 3.538698 3.620355 3.842344 4.863915 4.997469 21 O 2.455204 3.364987 2.763651 1.420487 1.992340 22 H 2.687385 3.647497 2.598600 1.951209 2.798789 11 12 13 14 15 11 C 0.000000 12 H 1.089967 0.000000 13 H 1.088644 1.769954 0.000000 14 H 1.093081 1.763824 1.770047 0.000000 15 C 4.447117 4.633918 5.066107 5.051594 0.000000 16 H 5.521205 5.697442 6.145291 6.078224 1.088147 17 H 4.307889 4.669316 4.719723 4.987107 1.088882 18 H 4.351254 4.292319 4.969418 5.081435 1.090227 19 O 4.804826 4.827805 5.763542 4.985301 2.429122 20 O 6.031427 6.078684 6.945702 6.236018 2.820904 21 O 2.424790 3.368483 2.643934 2.743481 3.487844 22 H 2.569067 3.588726 2.854872 2.483074 4.153799 16 17 18 19 20 16 H 0.000000 17 H 1.766037 0.000000 18 H 1.771839 1.772829 0.000000 19 O 2.640015 3.382438 2.706856 0.000000 20 O 2.492265 3.801748 3.216700 1.294733 0.000000 21 O 4.404818 2.967178 3.960229 4.420474 5.359230 22 H 5.022510 3.761991 4.676928 4.640036 5.611585 21 22 21 O 0.000000 22 H 0.958811 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.024618 1.767626 -0.496843 2 6 0 -1.038279 1.370132 -0.727380 3 1 0 -0.973096 1.197283 -1.801826 4 1 0 -0.282734 2.098239 -0.442294 5 6 0 -0.803816 0.080823 0.036582 6 6 0 0.487283 -0.641208 -0.349373 7 1 0 0.378792 -1.687363 -0.053861 8 1 0 0.587536 -0.634122 -1.439196 9 6 0 1.777911 -0.115093 0.275644 10 1 0 1.688333 -0.152989 1.362025 11 6 0 2.969040 -0.963004 -0.143653 12 1 0 2.839168 -2.001263 0.161602 13 1 0 3.881112 -0.578139 0.309281 14 1 0 3.088802 -0.946691 -1.230030 15 6 0 -0.961530 0.266745 1.534202 16 1 0 -1.974558 0.594639 1.758529 17 1 0 -0.267398 1.028730 1.885233 18 1 0 -0.765455 -0.662722 2.069218 19 8 0 -1.828154 -0.906299 -0.408364 20 8 0 -3.046039 -0.522200 -0.194926 21 8 0 2.005445 1.257985 -0.008381 22 1 0 2.190449 1.350514 -0.944612 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0653231 0.9070894 0.8439190 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 504.1245953539 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 = 504.1093106488 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005245 0.000357 0.000389 Ang= -0.60 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050406226 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000177947 -0.000009457 0.000047641 2 6 -0.000084028 -0.000115616 -0.000073570 3 1 -0.000023470 -0.000054313 -0.000041032 4 1 -0.000041513 -0.000012370 0.000066935 5 6 -0.000111468 -0.000155820 0.000380978 6 6 -0.000013387 -0.000056850 -0.000155524 7 1 0.000043802 -0.000022144 0.000017937 8 1 -0.000049540 -0.000001869 -0.000050044 9 6 -0.000081301 -0.000016615 0.000030184 10 1 -0.000026116 0.000055374 0.000000376 11 6 -0.000068892 0.000054894 -0.000050830 12 1 -0.000049221 -0.000032829 0.000039158 13 1 0.000041353 0.000047875 0.000031386 14 1 -0.000001725 0.000027697 -0.000014827 15 6 0.000093172 0.000214952 0.000023856 16 1 0.000032637 -0.000039216 -0.000024823 17 1 0.000065353 0.000012258 -0.000028168 18 1 0.000006771 -0.000075509 -0.000031222 19 8 0.001174156 -0.000328426 -0.000283144 20 8 -0.000894310 0.000579131 0.000028383 21 8 0.000234597 0.000007001 0.000295511 22 1 -0.000068924 -0.000078146 -0.000209161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174156 RMS 0.000223327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015959 RMS 0.000144311 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.19D-05 DEPred=-2.91D-05 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 7.8533D-01 2.3820D-01 Trust test= 7.52D-01 RLast= 7.94D-02 DXMaxT set to 4.67D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00256 0.00338 0.00360 0.00413 0.00454 Eigenvalues --- 0.00710 0.00955 0.03162 0.03776 0.04168 Eigenvalues --- 0.04727 0.04824 0.05550 0.05608 0.05621 Eigenvalues --- 0.05696 0.05749 0.05796 0.06294 0.07402 Eigenvalues --- 0.08074 0.08945 0.12692 0.15598 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16167 0.16968 0.17256 Eigenvalues --- 0.18336 0.19974 0.23799 0.25079 0.26331 Eigenvalues --- 0.28735 0.29519 0.29912 0.30917 0.33375 Eigenvalues --- 0.33752 0.33825 0.33936 0.34095 0.34116 Eigenvalues --- 0.34195 0.34243 0.34264 0.34341 0.34528 Eigenvalues --- 0.34963 0.36875 0.40284 0.52306 0.59330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.15805611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54665 0.22927 0.13771 0.08637 Iteration 1 RMS(Cart)= 0.00649056 RMS(Int)= 0.00004809 Iteration 2 RMS(Cart)= 0.00005572 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 0.00017 -0.00026 0.00092 0.00065 2.05691 R2 2.06020 0.00005 -0.00032 0.00082 0.00050 2.06070 R3 2.05473 -0.00002 -0.00037 0.00083 0.00046 2.05519 R4 2.86649 -0.00012 -0.00128 0.00216 0.00087 2.86736 R5 2.88901 -0.00001 -0.00062 0.00058 -0.00004 2.88897 R6 2.86735 -0.00007 -0.00110 0.00175 0.00065 2.86800 R7 2.81668 -0.00027 0.00170 -0.00353 -0.00183 2.81485 R8 2.06451 0.00002 -0.00030 0.00077 0.00048 2.06499 R9 2.06821 0.00004 -0.00040 0.00097 0.00057 2.06878 R10 2.88650 0.00005 -0.00070 0.00126 0.00056 2.88706 R11 2.06117 0.00000 -0.00040 0.00091 0.00051 2.06169 R12 2.87434 -0.00012 -0.00097 0.00150 0.00053 2.87487 R13 2.68433 -0.00006 0.00053 -0.00088 -0.00035 2.68398 R14 2.05974 0.00005 -0.00030 0.00081 0.00051 2.06025 R15 2.05724 0.00006 -0.00025 0.00072 0.00047 2.05771 R16 2.06562 0.00002 -0.00033 0.00080 0.00046 2.06609 R17 2.05630 -0.00005 -0.00038 0.00086 0.00048 2.05678 R18 2.05769 0.00004 -0.00023 0.00069 0.00046 2.05815 R19 2.06023 0.00005 -0.00030 0.00078 0.00048 2.06071 R20 2.44669 0.00102 0.00079 0.00017 0.00096 2.44766 R21 1.81189 0.00018 -0.00049 0.00145 0.00096 1.81285 A1 1.89749 0.00004 0.00030 -0.00060 -0.00030 1.89720 A2 1.90678 0.00004 0.00068 -0.00110 -0.00042 1.90637 A3 1.92187 -0.00009 -0.00048 0.00044 -0.00004 1.92182 A4 1.89972 0.00007 -0.00030 0.00115 0.00085 1.90057 A5 1.93088 -0.00004 -0.00017 0.00011 -0.00007 1.93082 A6 1.90680 -0.00001 -0.00002 -0.00001 -0.00003 1.90677 A7 1.98758 0.00025 0.00091 -0.00061 0.00030 1.98788 A8 1.95722 -0.00004 0.00048 -0.00069 -0.00021 1.95701 A9 1.88214 -0.00031 -0.00099 0.00031 -0.00068 1.88146 A10 1.97668 -0.00016 0.00013 -0.00032 -0.00019 1.97649 A11 1.76424 -0.00002 -0.00063 0.00040 -0.00024 1.76400 A12 1.88006 0.00028 -0.00018 0.00123 0.00105 1.88111 A13 1.87559 0.00000 -0.00011 -0.00007 -0.00018 1.87542 A14 1.90254 -0.00002 -0.00020 0.00075 0.00055 1.90309 A15 2.03487 0.00002 0.00023 -0.00129 -0.00106 2.03381 A16 1.85943 0.00000 0.00038 -0.00056 -0.00018 1.85925 A17 1.87869 -0.00006 -0.00009 -0.00049 -0.00059 1.87810 A18 1.90480 0.00005 -0.00019 0.00165 0.00147 1.90626 A19 1.90307 0.00000 0.00055 -0.00059 -0.00004 1.90303 A20 1.93571 -0.00009 0.00028 -0.00113 -0.00085 1.93487 A21 1.96759 0.00018 -0.00037 0.00121 0.00084 1.96844 A22 1.89601 0.00006 0.00009 0.00026 0.00036 1.89637 A23 1.81924 -0.00003 -0.00002 -0.00013 -0.00014 1.81909 A24 1.93724 -0.00011 -0.00051 0.00039 -0.00012 1.93711 A25 1.93960 -0.00006 -0.00027 0.00020 -0.00007 1.93953 A26 1.92231 -0.00002 0.00006 -0.00050 -0.00045 1.92186 A27 1.92992 -0.00001 -0.00021 0.00055 0.00034 1.93027 A28 1.89659 0.00004 0.00009 0.00003 0.00012 1.89671 A29 1.88138 0.00004 0.00009 0.00010 0.00019 1.88157 A30 1.89276 0.00001 0.00026 -0.00039 -0.00012 1.89264 A31 1.91470 0.00001 -0.00009 0.00008 -0.00001 1.91469 A32 1.91524 -0.00005 0.00005 -0.00031 -0.00025 1.91499 A33 1.94036 -0.00008 -0.00023 -0.00001 -0.00024 1.94011 A34 1.89245 0.00005 -0.00014 0.00081 0.00066 1.89312 A35 1.89987 0.00003 0.00031 -0.00052 -0.00021 1.89966 A36 1.90049 0.00005 0.00011 -0.00002 0.00008 1.90057 A37 1.98315 -0.00048 -0.00047 -0.00195 -0.00242 1.98073 A38 1.89592 -0.00021 -0.00123 0.00103 -0.00021 1.89572 D1 3.02032 -0.00004 -0.00170 -0.00005 -0.00175 3.01857 D2 -0.98935 -0.00008 -0.00024 -0.00169 -0.00193 -0.99128 D3 1.07768 0.00005 -0.00081 -0.00039 -0.00120 1.07648 D4 0.92237 0.00000 -0.00166 0.00035 -0.00131 0.92106 D5 -3.08730 -0.00004 -0.00019 -0.00129 -0.00149 -3.08879 D6 -1.02027 0.00009 -0.00077 0.00000 -0.00076 -1.02103 D7 -1.16868 -0.00005 -0.00117 -0.00113 -0.00230 -1.17098 D8 1.10484 -0.00010 0.00029 -0.00278 -0.00249 1.10236 D9 -3.11131 0.00003 -0.00028 -0.00148 -0.00176 -3.11307 D10 -2.77190 0.00008 -0.00026 0.00355 0.00330 -2.76860 D11 -0.76326 0.00008 0.00003 0.00323 0.00327 -0.76000 D12 1.40212 0.00015 -0.00021 0.00511 0.00490 1.40702 D13 1.24747 0.00006 -0.00191 0.00540 0.00349 1.25096 D14 -3.02708 0.00006 -0.00162 0.00509 0.00346 -3.02362 D15 -0.86170 0.00013 -0.00186 0.00696 0.00510 -0.85661 D16 -0.75870 -0.00019 -0.00140 0.00388 0.00248 -0.75622 D17 1.24993 -0.00019 -0.00111 0.00356 0.00246 1.25239 D18 -2.86787 -0.00012 -0.00135 0.00544 0.00409 -2.86378 D19 1.06399 -0.00012 -0.00006 -0.00166 -0.00171 1.06228 D20 -1.01343 -0.00015 0.00014 -0.00251 -0.00236 -1.01580 D21 -3.11688 -0.00013 0.00013 -0.00227 -0.00214 -3.11902 D22 -2.94009 0.00005 0.00179 -0.00344 -0.00164 -2.94173 D23 1.26567 0.00001 0.00199 -0.00429 -0.00230 1.26338 D24 -0.83777 0.00003 0.00197 -0.00405 -0.00207 -0.83985 D25 -1.00427 0.00010 0.00099 -0.00241 -0.00142 -1.00569 D26 -3.08170 0.00007 0.00119 -0.00326 -0.00207 -3.08376 D27 1.09804 0.00009 0.00117 -0.00302 -0.00184 1.09620 D28 -1.04557 0.00026 0.01175 0.01353 0.02528 -1.02029 D29 -3.13580 0.00012 0.01144 0.01389 0.02533 -3.11047 D30 1.07027 0.00020 0.01166 0.01357 0.02523 1.09550 D31 1.00887 -0.00002 -0.00174 -0.00668 -0.00842 1.00045 D32 3.09595 -0.00001 -0.00110 -0.00743 -0.00853 3.08742 D33 -1.00269 -0.00009 -0.00184 -0.00686 -0.00871 -1.01139 D34 -1.09866 0.00000 -0.00168 -0.00535 -0.00703 -1.10569 D35 0.98842 0.00002 -0.00104 -0.00609 -0.00713 0.98129 D36 -3.11021 -0.00007 -0.00178 -0.00553 -0.00732 -3.11753 D37 -3.11009 0.00000 -0.00199 -0.00527 -0.00726 -3.11735 D38 -1.02301 0.00002 -0.00135 -0.00602 -0.00736 -1.03038 D39 1.16154 -0.00006 -0.00209 -0.00545 -0.00754 1.15399 D40 -1.03768 0.00003 -0.00180 0.00329 0.00149 -1.03619 D41 -3.14044 0.00004 -0.00177 0.00345 0.00169 -3.13876 D42 1.05101 0.00004 -0.00200 0.00391 0.00191 1.05292 D43 1.05362 0.00001 -0.00089 0.00205 0.00115 1.05477 D44 -1.04914 0.00001 -0.00086 0.00221 0.00135 -1.04779 D45 -3.14087 0.00002 -0.00109 0.00266 0.00157 -3.13930 D46 3.04397 -0.00005 -0.00114 0.00225 0.00112 3.04508 D47 0.94121 -0.00005 -0.00111 0.00242 0.00131 0.94252 D48 -1.15052 -0.00004 -0.00134 0.00287 0.00153 -1.14898 D49 -1.18766 0.00010 -0.00498 0.01203 0.00705 -1.18061 D50 3.03411 0.00003 -0.00543 0.01219 0.00675 3.04087 D51 0.99607 0.00003 -0.00529 0.01177 0.00648 1.00254 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.034509 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-1.179026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.027270 1.776098 -0.434372 2 6 0 -1.039335 1.388201 -0.675797 3 1 0 -0.972853 1.248212 -1.755205 4 1 0 -0.286129 2.109456 -0.367148 5 6 0 -0.802445 0.076354 0.048961 6 6 0 0.489616 -0.631860 -0.358685 7 1 0 0.381137 -1.687438 -0.097770 8 1 0 0.591929 -0.589188 -1.447808 9 6 0 1.778185 -0.126090 0.287739 10 1 0 1.682231 -0.193114 1.372439 11 6 0 2.969028 -0.966447 -0.148263 12 1 0 2.833487 -2.012653 0.126876 13 1 0 3.879613 -0.597620 0.321298 14 1 0 3.096051 -0.919823 -1.233184 15 6 0 -0.959870 0.217012 1.551888 16 1 0 -1.973044 0.538201 1.786263 17 1 0 -0.264844 0.967683 1.925552 18 1 0 -0.764155 -0.728661 2.058398 19 8 0 -1.824538 -0.897429 -0.426268 20 8 0 -3.042881 -0.505512 -0.227023 21 8 0 2.011885 1.253236 0.042572 22 1 0 2.196674 1.371276 -0.891351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088469 0.000000 3 H 1.770609 1.090476 0.000000 4 H 1.774039 1.087562 1.772013 0.000000 5 C 2.150101 1.517344 2.158079 2.138511 0.000000 6 C 3.484064 2.553213 2.761114 2.848976 1.528778 7 H 4.231998 3.436773 3.632963 3.864481 2.129169 8 H 3.671761 2.677142 2.432915 3.036691 2.151172 9 C 4.315234 3.340643 3.691955 3.112544 2.599547 10 H 4.571953 3.755363 4.348454 3.493198 2.828042 11 C 5.706698 4.678636 4.798479 4.483875 3.917951 12 H 6.188424 5.216209 5.353848 5.193058 4.194046 13 H 6.410681 5.397567 5.591546 5.015538 4.738150 14 H 5.844185 4.768550 4.639920 4.622304 4.223095 15 C 2.741408 2.518050 3.464160 2.778123 1.517681 16 H 2.542940 2.766957 3.747864 3.154632 2.145186 17 H 3.054327 2.746577 3.758715 2.561361 2.145944 18 H 3.752755 3.468811 4.300598 3.763866 2.165029 19 O 2.681214 2.429591 2.663684 3.378099 1.489554 20 O 2.506033 2.793160 3.113824 3.802285 2.331156 21 O 4.100687 3.137549 3.484349 2.486333 3.050499 22 H 4.267834 3.243224 3.287444 2.642728 3.399370 6 7 8 9 10 6 C 0.000000 7 H 1.092744 0.000000 8 H 1.094750 1.753051 0.000000 9 C 1.527769 2.130297 2.152622 0.000000 10 H 2.147469 2.467259 3.049496 1.090997 0.000000 11 C 2.510720 2.686924 2.735277 1.521317 2.136920 12 H 2.763348 2.483999 3.087145 2.167639 2.487477 13 H 3.457691 3.688177 3.733453 2.153942 2.469212 14 H 2.764267 3.041241 2.534957 2.163328 3.052255 15 C 2.543989 2.854225 3.472206 3.035248 2.679758 16 H 3.469083 3.747695 4.278938 4.093724 3.750615 17 H 2.888856 3.400117 3.812803 2.837735 2.333342 18 H 2.724629 2.622977 3.761901 3.156235 2.596566 19 O 2.330322 2.365804 2.641566 3.752916 4.003604 20 O 3.537206 3.624577 3.835253 4.863292 4.998256 21 O 2.455992 3.365501 2.762613 1.420303 1.992271 22 H 2.685206 3.644403 2.593890 1.951278 2.799412 11 12 13 14 15 11 C 0.000000 12 H 1.090239 0.000000 13 H 1.088891 1.770450 0.000000 14 H 1.093326 1.764363 1.770367 0.000000 15 C 4.441545 4.625107 5.059502 5.049703 0.000000 16 H 5.516379 5.688863 6.139202 6.077714 1.088401 17 H 4.301104 4.660182 4.711722 4.983563 1.089125 18 H 4.343104 4.280472 4.959764 5.076637 1.090483 19 O 4.802117 4.821503 5.760736 4.986362 2.429554 20 O 6.030068 6.076876 6.944786 6.234620 2.832931 21 O 2.424775 3.368704 2.644194 2.743201 3.490433 22 H 2.571703 3.590723 2.859957 2.484927 4.155178 16 17 18 19 20 16 H 0.000000 17 H 1.766863 0.000000 18 H 1.772120 1.773286 0.000000 19 O 2.641662 3.382654 2.706744 0.000000 20 O 2.507430 3.810692 3.235048 1.295244 0.000000 21 O 4.408105 2.968274 3.962053 4.423044 5.358781 22 H 5.024955 3.762565 4.677313 4.640417 5.605051 21 22 21 O 0.000000 22 H 0.959319 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.035353 1.760044 -0.487169 2 6 0 -1.047803 1.367070 -0.721862 3 1 0 -0.986504 1.194683 -1.796879 4 1 0 -0.294637 2.098869 -0.439014 5 6 0 -0.804320 0.078202 0.040940 6 6 0 0.487216 -0.639335 -0.351792 7 1 0 0.382406 -1.686773 -0.058572 8 1 0 0.583891 -0.629364 -1.442219 9 6 0 1.777933 -0.111617 0.272419 10 1 0 1.687650 -0.146049 1.359129 11 6 0 2.968403 -0.962301 -0.144144 12 1 0 2.836583 -1.999998 0.163150 13 1 0 3.880545 -0.577585 0.309369 14 1 0 3.089799 -0.948203 -1.230618 15 6 0 -0.954407 0.263861 1.539727 16 1 0 -1.967085 0.589892 1.769516 17 1 0 -0.259154 1.026907 1.886971 18 1 0 -0.754021 -0.665677 2.073541 19 8 0 -1.826658 -0.911595 -0.399400 20 8 0 -3.044836 -0.516352 -0.205802 21 8 0 2.007325 1.260154 -0.015479 22 1 0 2.187097 1.350315 -0.953480 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0646086 0.9069645 0.8441091 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 504.1030014854 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 = 504.0877194137 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000615 -0.000353 Ang= -0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050412413 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000158317 -0.000090853 -0.000014217 2 6 0.000064979 0.000038533 0.000109518 3 1 0.000021631 -0.000011739 0.000150058 4 1 -0.000075542 -0.000121889 -0.000056459 5 6 0.000084935 0.000207912 -0.000138124 6 6 0.000126223 0.000008979 0.000100509 7 1 0.000020161 0.000130839 -0.000007469 8 1 0.000013112 0.000042015 0.000189645 9 6 0.000026701 -0.000362622 -0.000136901 10 1 0.000050522 -0.000018741 -0.000221342 11 6 0.000058873 0.000071360 0.000043414 12 1 -0.000004812 0.000140629 -0.000003506 13 1 -0.000060723 -0.000031294 -0.000068757 14 1 -0.000058430 0.000026135 0.000151080 15 6 -0.000083695 0.000017946 -0.000062322 16 1 0.000124621 -0.000037211 -0.000070958 17 1 -0.000136634 -0.000070069 -0.000046178 18 1 -0.000008715 0.000078197 -0.000086874 19 8 0.000471880 -0.000030975 0.000001855 20 8 -0.000776658 0.000002426 0.000111547 21 8 0.000146760 0.000135726 -0.000240336 22 1 -0.000163503 -0.000125304 0.000295817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776658 RMS 0.000158506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749102 RMS 0.000130478 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= -6.19D-06 DEPred=-1.18D-05 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 7.8533D-01 1.5942D-01 Trust test= 5.25D-01 RLast= 5.31D-02 DXMaxT set to 4.67D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00256 0.00359 0.00396 0.00417 0.00469 Eigenvalues --- 0.00775 0.00799 0.03276 0.03771 0.04200 Eigenvalues --- 0.04740 0.04838 0.05553 0.05601 0.05624 Eigenvalues --- 0.05709 0.05767 0.05796 0.06320 0.07398 Eigenvalues --- 0.08243 0.08935 0.12661 0.15840 0.15965 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16041 0.16351 0.16974 0.17219 Eigenvalues --- 0.18938 0.20660 0.24532 0.25898 0.27582 Eigenvalues --- 0.29220 0.29639 0.30009 0.31052 0.33741 Eigenvalues --- 0.33809 0.33886 0.33947 0.34095 0.34119 Eigenvalues --- 0.34202 0.34260 0.34336 0.34518 0.34636 Eigenvalues --- 0.35758 0.37188 0.40364 0.51158 0.62390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.01088063D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59642 0.27148 0.06742 0.03545 0.02923 Iteration 1 RMS(Cart)= 0.00296396 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000675 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05691 -0.00018 -0.00033 0.00008 -0.00025 2.05666 R2 2.06070 -0.00015 -0.00029 0.00005 -0.00024 2.06046 R3 2.05519 -0.00015 -0.00028 0.00000 -0.00028 2.05491 R4 2.86736 -0.00028 -0.00074 0.00006 -0.00067 2.86669 R5 2.88897 0.00010 -0.00019 0.00035 0.00016 2.88913 R6 2.86800 -0.00025 -0.00059 -0.00002 -0.00061 2.86739 R7 2.81485 0.00019 0.00126 -0.00079 0.00047 2.81532 R8 2.06499 -0.00013 -0.00027 0.00005 -0.00022 2.06476 R9 2.06878 -0.00019 -0.00034 0.00002 -0.00032 2.06845 R10 2.88706 -0.00014 -0.00045 0.00018 -0.00027 2.88679 R11 2.06169 -0.00022 -0.00032 -0.00008 -0.00040 2.06129 R12 2.87487 -0.00020 -0.00050 -0.00002 -0.00052 2.87435 R13 2.68398 0.00000 0.00031 -0.00024 0.00007 2.68406 R14 2.06025 -0.00013 -0.00029 0.00007 -0.00022 2.06003 R15 2.05771 -0.00009 -0.00026 0.00012 -0.00014 2.05757 R16 2.06609 -0.00016 -0.00028 0.00000 -0.00028 2.06581 R17 2.05678 -0.00014 -0.00030 0.00003 -0.00027 2.05651 R18 2.05815 -0.00015 -0.00024 0.00000 -0.00024 2.05790 R19 2.06071 -0.00011 -0.00028 0.00010 -0.00018 2.06053 R20 2.44766 0.00075 -0.00013 0.00116 0.00104 2.44869 R21 1.81285 -0.00034 -0.00052 0.00019 -0.00033 1.81252 A1 1.89720 0.00005 0.00021 0.00000 0.00021 1.89741 A2 1.90637 0.00004 0.00037 -0.00010 0.00028 1.90665 A3 1.92182 -0.00003 -0.00013 -0.00009 -0.00021 1.92161 A4 1.90057 0.00001 -0.00043 0.00045 0.00002 1.90059 A5 1.93082 -0.00004 -0.00003 -0.00020 -0.00023 1.93059 A6 1.90677 -0.00001 0.00000 -0.00006 -0.00005 1.90671 A7 1.98788 -0.00011 0.00013 -0.00009 0.00005 1.98793 A8 1.95701 -0.00003 0.00023 -0.00040 -0.00016 1.95685 A9 1.88146 0.00012 0.00000 0.00003 0.00003 1.88149 A10 1.97649 0.00014 0.00011 0.00030 0.00041 1.97690 A11 1.76400 0.00002 -0.00010 0.00020 0.00010 1.76411 A12 1.88111 -0.00013 -0.00047 0.00002 -0.00046 1.88065 A13 1.87542 -0.00005 0.00006 0.00017 0.00023 1.87565 A14 1.90309 -0.00011 -0.00028 -0.00033 -0.00061 1.90247 A15 2.03381 0.00030 0.00043 0.00044 0.00087 2.03469 A16 1.85925 0.00006 0.00020 -0.00008 0.00011 1.85937 A17 1.87810 -0.00007 0.00023 -0.00018 0.00005 1.87816 A18 1.90626 -0.00014 -0.00064 -0.00004 -0.00068 1.90558 A19 1.90303 0.00001 0.00019 0.00019 0.00038 1.90341 A20 1.93487 0.00014 0.00042 -0.00009 0.00033 1.93520 A21 1.96844 -0.00009 -0.00048 0.00028 -0.00020 1.96823 A22 1.89637 -0.00006 -0.00009 -0.00001 -0.00010 1.89626 A23 1.81909 0.00004 0.00004 -0.00005 -0.00001 1.81908 A24 1.93711 -0.00004 -0.00009 -0.00030 -0.00040 1.93672 A25 1.93953 -0.00004 -0.00005 -0.00016 -0.00022 1.93931 A26 1.92186 0.00005 0.00019 0.00002 0.00020 1.92206 A27 1.93027 -0.00008 -0.00019 -0.00013 -0.00032 1.92995 A28 1.89671 0.00001 -0.00002 0.00014 0.00012 1.89683 A29 1.88157 0.00005 -0.00005 0.00023 0.00018 1.88175 A30 1.89264 0.00001 0.00013 -0.00009 0.00004 1.89268 A31 1.91469 -0.00006 -0.00003 -0.00026 -0.00028 1.91441 A32 1.91499 0.00004 0.00012 0.00004 0.00016 1.91514 A33 1.94011 -0.00005 0.00003 -0.00026 -0.00023 1.93988 A34 1.89312 0.00000 -0.00030 0.00027 -0.00003 1.89309 A35 1.89966 0.00005 0.00018 -0.00003 0.00015 1.89980 A36 1.90057 0.00003 0.00000 0.00025 0.00025 1.90081 A37 1.98073 0.00052 0.00077 0.00012 0.00089 1.98162 A38 1.89572 -0.00018 -0.00030 -0.00063 -0.00093 1.89479 D1 3.01857 -0.00001 0.00023 -0.00056 -0.00033 3.01824 D2 -0.99128 0.00006 0.00073 -0.00059 0.00014 -0.99114 D3 1.07648 -0.00005 0.00028 -0.00078 -0.00050 1.07598 D4 0.92106 -0.00001 0.00006 -0.00037 -0.00031 0.92075 D5 -3.08879 0.00005 0.00056 -0.00040 0.00016 -3.08863 D6 -1.02103 -0.00005 0.00011 -0.00059 -0.00048 -1.02151 D7 -1.17098 0.00001 0.00061 -0.00076 -0.00016 -1.17113 D8 1.10236 0.00007 0.00111 -0.00079 0.00031 1.10267 D9 -3.11307 -0.00003 0.00066 -0.00098 -0.00032 -3.11339 D10 -2.76860 -0.00003 -0.00162 -0.00090 -0.00253 -2.77113 D11 -0.76000 -0.00004 -0.00150 -0.00108 -0.00258 -0.76258 D12 1.40702 -0.00010 -0.00227 -0.00109 -0.00336 1.40366 D13 1.25096 -0.00001 -0.00219 -0.00052 -0.00271 1.24825 D14 -3.02362 -0.00002 -0.00207 -0.00070 -0.00277 -3.02639 D15 -0.85661 -0.00008 -0.00283 -0.00071 -0.00354 -0.86015 D16 -0.75622 0.00007 -0.00163 -0.00078 -0.00241 -0.75863 D17 1.25239 0.00006 -0.00151 -0.00096 -0.00247 1.24992 D18 -2.86378 0.00001 -0.00227 -0.00097 -0.00324 -2.86702 D19 1.06228 0.00005 0.00066 0.00057 0.00123 1.06351 D20 -1.01580 0.00006 0.00098 0.00036 0.00134 -1.01446 D21 -3.11902 0.00003 0.00088 0.00020 0.00108 -3.11794 D22 -2.94173 -0.00002 0.00117 0.00034 0.00151 -2.94022 D23 1.26338 0.00000 0.00148 0.00014 0.00162 1.26500 D24 -0.83985 -0.00003 0.00139 -0.00003 0.00137 -0.83848 D25 -1.00569 0.00000 0.00083 0.00075 0.00158 -1.00410 D26 -3.08376 0.00002 0.00115 0.00054 0.00169 -3.08207 D27 1.09620 -0.00001 0.00105 0.00038 0.00143 1.09763 D28 -1.02029 -0.00008 -0.00673 -0.00019 -0.00691 -1.02721 D29 -3.11047 -0.00001 -0.00683 -0.00020 -0.00703 -3.11750 D30 1.09550 -0.00012 -0.00672 -0.00063 -0.00735 1.08815 D31 1.00045 0.00005 0.00290 0.00079 0.00369 1.00414 D32 3.08742 0.00007 0.00317 0.00084 0.00401 3.09143 D33 -1.01139 0.00006 0.00301 0.00058 0.00359 -1.00781 D34 -1.10569 -0.00002 0.00235 0.00042 0.00277 -1.10292 D35 0.98129 0.00000 0.00262 0.00046 0.00308 0.98437 D36 -3.11753 -0.00002 0.00246 0.00020 0.00266 -3.11487 D37 -3.11735 0.00001 0.00232 0.00063 0.00295 -3.11440 D38 -1.03038 0.00003 0.00259 0.00068 0.00327 -1.02711 D39 1.15399 0.00002 0.00243 0.00042 0.00285 1.15684 D40 -1.03619 -0.00004 -0.00117 -0.00057 -0.00173 -1.03792 D41 -3.13876 -0.00005 -0.00123 -0.00065 -0.00188 -3.14063 D42 1.05292 -0.00005 -0.00139 -0.00047 -0.00185 1.05107 D43 1.05477 0.00002 -0.00073 -0.00040 -0.00113 1.05364 D44 -1.04779 0.00001 -0.00079 -0.00048 -0.00127 -1.04907 D45 -3.13930 0.00001 -0.00095 -0.00030 -0.00125 -3.14055 D46 3.04508 0.00001 -0.00078 -0.00063 -0.00142 3.04367 D47 0.94252 0.00000 -0.00084 -0.00072 -0.00156 0.94096 D48 -1.14898 0.00000 -0.00100 -0.00054 -0.00154 -1.15052 D49 -1.18061 0.00002 -0.00434 0.00677 0.00244 -1.17817 D50 3.04087 0.00003 -0.00435 0.00644 0.00210 3.04296 D51 1.00254 0.00010 -0.00422 0.00663 0.00241 1.00496 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.009572 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-3.433387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.024263 1.777269 -0.435855 2 6 0 -1.036313 1.388700 -0.675531 3 1 0 -0.967788 1.248762 -1.754688 4 1 0 -0.282985 2.108916 -0.365282 5 6 0 -0.802230 0.076698 0.049109 6 6 0 0.489771 -0.632981 -0.356485 7 1 0 0.380850 -1.687941 -0.093754 8 1 0 0.592102 -0.592137 -1.445504 9 6 0 1.778942 -0.126870 0.288129 10 1 0 1.685171 -0.194469 1.372772 11 6 0 2.969758 -0.965505 -0.150299 12 1 0 2.836275 -2.011610 0.125770 13 1 0 3.881015 -0.595160 0.316585 14 1 0 3.093670 -0.919139 -1.235443 15 6 0 -0.962736 0.217202 1.551398 16 1 0 -1.976413 0.538054 1.783386 17 1 0 -0.268906 0.968016 1.926619 18 1 0 -0.767909 -0.728507 2.057976 19 8 0 -1.824922 -0.895909 -0.428016 20 8 0 -3.043968 -0.507025 -0.223628 21 8 0 2.011229 1.252773 0.043181 22 1 0 2.192124 1.370755 -0.891331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088336 0.000000 3 H 1.770531 1.090348 0.000000 4 H 1.773983 1.087413 1.771798 0.000000 5 C 2.149535 1.516987 2.157505 2.138047 0.000000 6 C 3.483672 2.553021 2.760508 2.848724 1.528861 7 H 4.231936 3.436937 3.633421 3.864004 2.129328 8 H 3.671354 2.677370 2.432644 3.037818 2.150667 9 C 4.314425 3.339349 3.689171 3.110824 2.600196 10 H 4.573706 3.756121 4.347656 3.492857 2.830685 11 C 5.704788 4.676190 4.793882 4.480918 3.918398 12 H 6.188365 5.215470 5.351359 5.191305 4.195906 13 H 6.408346 5.394451 5.585795 5.011573 4.738746 14 H 5.839794 4.764072 4.633017 4.618235 4.221350 15 C 2.740405 2.517346 3.463285 2.777463 1.517358 16 H 2.542238 2.766525 3.747052 3.154691 2.144591 17 H 3.052450 2.745373 3.757562 2.560207 2.145676 18 H 3.751871 3.467949 4.299529 3.762752 2.164504 19 O 2.680612 2.429528 2.663522 3.377939 1.489802 20 O 2.510545 2.797976 3.120490 3.806079 2.332490 21 O 4.097531 3.134092 3.479495 2.482587 3.049383 22 H 4.260356 3.235691 3.278004 2.635863 3.394874 6 7 8 9 10 6 C 0.000000 7 H 1.092626 0.000000 8 H 1.094579 1.752894 0.000000 9 C 1.527625 2.130126 2.151870 0.000000 10 H 2.147464 2.466254 3.048872 1.090786 0.000000 11 C 2.510662 2.688411 2.733168 1.521043 2.136447 12 H 2.763923 2.486375 3.085469 2.167155 2.486374 13 H 3.457599 3.689675 3.731209 2.153791 2.469375 14 H 2.763104 3.042022 2.531580 2.162746 3.051525 15 C 2.544131 2.853300 3.471882 3.038261 2.685665 16 H 3.468779 3.746384 4.277888 4.096414 3.756646 17 H 2.889869 3.399735 3.814003 2.842025 2.340200 18 H 2.724060 2.621089 3.760664 3.159237 2.602365 19 O 2.330676 2.367378 2.639993 3.753947 4.006945 20 O 3.538478 3.625026 3.836825 4.864861 5.001094 21 O 2.455735 3.365216 2.762932 1.420342 1.992143 22 H 2.683100 3.643139 2.592321 1.950570 2.798766 11 12 13 14 15 11 C 0.000000 12 H 1.090123 0.000000 13 H 1.088819 1.770374 0.000000 14 H 1.093180 1.764270 1.770217 0.000000 15 C 4.445119 4.629526 5.064249 5.050959 0.000000 16 H 5.519460 5.693017 6.143707 6.078032 1.088257 17 H 4.305931 4.665124 4.717793 4.986673 1.088996 18 H 4.347736 4.286014 4.966157 5.078853 1.090388 19 O 4.803221 4.824752 5.762170 4.984479 2.429086 20 O 6.031624 6.079730 6.946581 6.234117 2.829620 21 O 2.424247 3.368044 2.643049 2.742947 3.491646 22 H 2.571372 3.590240 2.859412 2.484917 4.153402 16 17 18 19 20 16 H 0.000000 17 H 1.766625 0.000000 18 H 1.772021 1.773259 0.000000 19 O 2.639980 3.382264 2.706558 0.000000 20 O 2.501992 3.807923 3.230359 1.295793 0.000000 21 O 4.409129 2.971101 3.963392 4.422094 5.359393 22 H 5.022370 3.762939 4.676228 4.635633 5.602549 21 22 21 O 0.000000 22 H 0.959143 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.031726 1.761282 -0.491033 2 6 0 -1.044057 1.367445 -0.723151 3 1 0 -0.980051 1.194635 -1.797813 4 1 0 -0.290836 2.098271 -0.438515 5 6 0 -0.804055 0.078714 0.040277 6 6 0 0.487581 -0.640582 -0.349214 7 1 0 0.381999 -1.687202 -0.053801 8 1 0 0.584977 -0.632932 -1.439424 9 6 0 1.778568 -0.112486 0.273766 10 1 0 1.689768 -0.146996 1.360384 11 6 0 2.969140 -0.961878 -0.144136 12 1 0 2.839037 -1.999287 0.164450 13 1 0 3.881704 -0.575654 0.307066 14 1 0 3.088122 -0.948549 -1.230740 15 6 0 -0.958158 0.264880 1.538265 16 1 0 -1.971448 0.590746 1.764889 17 1 0 -0.264207 1.028167 1.887174 18 1 0 -0.759135 -0.664487 2.072693 19 8 0 -1.826862 -0.910014 -0.402208 20 8 0 -3.045782 -0.517386 -0.204328 21 8 0 2.006928 1.259446 -0.014377 22 1 0 2.183417 1.349083 -0.952871 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0657694 0.9067826 0.8439272 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 504.1021399738 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 = 504.0868554181 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000171 0.000268 0.000085 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050416293 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049099 -0.000043068 -0.000004299 2 6 0.000020846 0.000014104 0.000005427 3 1 0.000005466 0.000013608 0.000051331 4 1 -0.000047284 -0.000037766 -0.000029733 5 6 -0.000022684 0.000053354 0.000008899 6 6 0.000020375 -0.000006805 0.000040204 7 1 0.000005046 0.000057962 -0.000006274 8 1 0.000004428 0.000011139 0.000054998 9 6 -0.000031210 -0.000135932 -0.000029073 10 1 -0.000023542 -0.000006616 -0.000057800 11 6 0.000033634 -0.000007794 0.000022407 12 1 0.000009191 0.000049281 -0.000007132 13 1 -0.000045360 -0.000014152 -0.000028418 14 1 -0.000016915 0.000007726 0.000059062 15 6 0.000021745 -0.000001521 0.000011604 16 1 0.000065084 -0.000013065 -0.000020565 17 1 -0.000038591 -0.000037393 -0.000013156 18 1 -0.000000346 0.000041542 -0.000025923 19 8 0.000103559 -0.000024696 -0.000022971 20 8 -0.000142657 0.000008509 0.000002593 21 8 0.000125678 0.000084129 -0.000127012 22 1 -0.000095563 -0.000012545 0.000115831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142657 RMS 0.000049962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137740 RMS 0.000033780 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.88D-06 DEPred=-3.43D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 7.8533D-01 5.8884D-02 Trust test= 1.13D+00 RLast= 1.96D-02 DXMaxT set to 4.67D-01 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.00358 0.00392 0.00420 0.00478 Eigenvalues --- 0.00594 0.00819 0.03276 0.03763 0.04218 Eigenvalues --- 0.04744 0.04837 0.05556 0.05610 0.05627 Eigenvalues --- 0.05713 0.05766 0.05799 0.06424 0.07419 Eigenvalues --- 0.08213 0.08943 0.12702 0.15764 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16015 0.16049 0.16524 0.17005 0.17542 Eigenvalues --- 0.19285 0.20649 0.24186 0.25736 0.27387 Eigenvalues --- 0.29060 0.29592 0.30002 0.31122 0.33747 Eigenvalues --- 0.33821 0.33887 0.34060 0.34096 0.34119 Eigenvalues --- 0.34229 0.34271 0.34356 0.34478 0.34560 Eigenvalues --- 0.34883 0.37505 0.40269 0.52777 0.57168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.70094846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29851 -0.22059 -0.07935 -0.00080 0.00222 Iteration 1 RMS(Cart)= 0.00140232 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.00006 -0.00003 -0.00015 -0.00017 2.05649 R2 2.06046 -0.00005 -0.00004 -0.00011 -0.00014 2.06032 R3 2.05491 -0.00007 -0.00005 -0.00014 -0.00019 2.05472 R4 2.86669 -0.00006 -0.00014 0.00004 -0.00010 2.86659 R5 2.88913 -0.00003 0.00004 -0.00015 -0.00011 2.88902 R6 2.86739 -0.00005 -0.00014 0.00000 -0.00014 2.86725 R7 2.81532 0.00004 0.00001 -0.00029 -0.00029 2.81503 R8 2.06476 -0.00006 -0.00003 -0.00013 -0.00017 2.06460 R9 2.06845 -0.00005 -0.00005 -0.00009 -0.00014 2.06831 R10 2.88679 -0.00007 -0.00004 -0.00023 -0.00026 2.88653 R11 2.06129 -0.00005 -0.00008 -0.00008 -0.00016 2.06112 R12 2.87435 -0.00005 -0.00012 0.00000 -0.00012 2.87424 R13 2.68406 0.00008 0.00000 0.00011 0.00011 2.68417 R14 2.06003 -0.00005 -0.00003 -0.00010 -0.00013 2.05991 R15 2.05757 -0.00006 -0.00001 -0.00015 -0.00015 2.05742 R16 2.06581 -0.00006 -0.00005 -0.00014 -0.00019 2.06562 R17 2.05651 -0.00007 -0.00005 -0.00015 -0.00019 2.05631 R18 2.05790 -0.00005 -0.00004 -0.00013 -0.00017 2.05774 R19 2.06053 -0.00005 -0.00002 -0.00010 -0.00012 2.06041 R20 2.44869 0.00014 0.00039 0.00010 0.00049 2.44919 R21 1.81252 -0.00013 -0.00003 -0.00018 -0.00021 1.81231 A1 1.89741 0.00001 0.00004 -0.00003 0.00001 1.89742 A2 1.90665 0.00001 0.00005 -0.00007 -0.00002 1.90663 A3 1.92161 -0.00004 -0.00007 -0.00021 -0.00028 1.92134 A4 1.90059 -0.00001 0.00007 0.00001 0.00008 1.90067 A5 1.93059 0.00001 -0.00007 0.00012 0.00004 1.93063 A6 1.90671 0.00002 -0.00002 0.00018 0.00016 1.90688 A7 1.98793 0.00002 0.00005 -0.00013 -0.00008 1.98785 A8 1.95685 0.00001 -0.00006 0.00004 -0.00002 1.95682 A9 1.88149 -0.00001 -0.00005 0.00028 0.00023 1.88172 A10 1.97690 -0.00003 0.00011 -0.00041 -0.00030 1.97660 A11 1.76411 -0.00001 0.00001 -0.00009 -0.00009 1.76402 A12 1.88065 0.00002 -0.00006 0.00038 0.00032 1.88097 A13 1.87565 -0.00002 0.00005 -0.00006 -0.00001 1.87564 A14 1.90247 -0.00001 -0.00014 0.00005 -0.00009 1.90238 A15 2.03469 0.00006 0.00019 0.00005 0.00024 2.03492 A16 1.85937 0.00001 0.00002 0.00003 0.00005 1.85942 A17 1.87816 -0.00001 -0.00004 -0.00002 -0.00006 1.87810 A18 1.90558 -0.00003 -0.00009 -0.00006 -0.00014 1.90544 A19 1.90341 -0.00001 0.00011 -0.00028 -0.00017 1.90324 A20 1.93520 0.00003 0.00003 0.00003 0.00006 1.93526 A21 1.96823 -0.00001 0.00001 0.00008 0.00009 1.96832 A22 1.89626 -0.00001 -0.00001 -0.00004 -0.00004 1.89622 A23 1.81908 0.00001 -0.00001 0.00010 0.00009 1.81917 A24 1.93672 -0.00001 -0.00013 0.00010 -0.00004 1.93668 A25 1.93931 0.00000 -0.00007 0.00012 0.00004 1.93936 A26 1.92206 0.00000 0.00003 -0.00006 -0.00003 1.92203 A27 1.92995 -0.00002 -0.00007 -0.00010 -0.00017 1.92977 A28 1.89683 0.00000 0.00005 0.00002 0.00007 1.89690 A29 1.88175 0.00001 0.00007 0.00007 0.00014 1.88189 A30 1.89268 0.00001 0.00001 -0.00005 -0.00004 1.89264 A31 1.91441 -0.00001 -0.00009 -0.00005 -0.00013 1.91428 A32 1.91514 0.00001 0.00003 0.00002 0.00005 1.91519 A33 1.93988 -0.00001 -0.00009 0.00001 -0.00008 1.93980 A34 1.89309 0.00000 0.00004 0.00003 0.00007 1.89316 A35 1.89980 0.00001 0.00003 0.00004 0.00007 1.89988 A36 1.90081 0.00000 0.00008 -0.00006 0.00003 1.90084 A37 1.98162 0.00010 0.00008 0.00025 0.00033 1.98195 A38 1.89479 -0.00001 -0.00030 0.00015 -0.00015 1.89464 D1 3.01824 0.00000 -0.00026 -0.00037 -0.00062 3.01762 D2 -0.99114 -0.00002 -0.00012 -0.00103 -0.00114 -0.99228 D3 1.07598 0.00001 -0.00026 -0.00036 -0.00061 1.07537 D4 0.92075 0.00000 -0.00021 -0.00027 -0.00049 0.92026 D5 -3.08863 -0.00001 -0.00007 -0.00094 -0.00101 -3.08964 D6 -1.02151 0.00001 -0.00022 -0.00026 -0.00048 -1.02198 D7 -1.17113 0.00000 -0.00024 -0.00047 -0.00072 -1.17185 D8 1.10267 -0.00002 -0.00010 -0.00113 -0.00124 1.10144 D9 -3.11339 0.00001 -0.00024 -0.00046 -0.00071 -3.11410 D10 -2.77113 0.00000 -0.00044 -0.00053 -0.00097 -2.77210 D11 -0.76258 0.00000 -0.00046 -0.00049 -0.00096 -0.76353 D12 1.40366 0.00000 -0.00055 -0.00049 -0.00104 1.40262 D13 1.24825 0.00000 -0.00050 -0.00008 -0.00058 1.24767 D14 -3.02639 0.00000 -0.00052 -0.00005 -0.00057 -3.02696 D15 -0.86015 0.00000 -0.00061 -0.00005 -0.00066 -0.86080 D16 -0.75863 0.00000 -0.00048 -0.00031 -0.00078 -0.75941 D17 1.24992 0.00000 -0.00050 -0.00027 -0.00077 1.24915 D18 -2.86702 -0.00001 -0.00059 -0.00027 -0.00086 -2.86788 D19 1.06351 0.00000 0.00023 -0.00004 0.00019 1.06371 D20 -1.01446 0.00000 0.00022 -0.00006 0.00016 -1.01430 D21 -3.11794 0.00000 0.00016 -0.00001 0.00015 -3.11779 D22 -2.94022 0.00000 0.00034 -0.00055 -0.00021 -2.94043 D23 1.26500 0.00001 0.00033 -0.00057 -0.00024 1.26476 D24 -0.83848 0.00001 0.00027 -0.00052 -0.00026 -0.83874 D25 -1.00410 -0.00001 0.00037 -0.00065 -0.00028 -1.00438 D26 -3.08207 -0.00001 0.00035 -0.00067 -0.00032 -3.08239 D27 1.09763 -0.00001 0.00029 -0.00062 -0.00033 1.09730 D28 -1.02721 0.00000 -0.00011 -0.00042 -0.00052 -1.02773 D29 -3.11750 -0.00001 -0.00014 -0.00034 -0.00049 -3.11799 D30 1.08815 0.00002 -0.00024 0.00001 -0.00024 1.08791 D31 1.00414 0.00000 0.00040 -0.00110 -0.00071 1.00343 D32 3.09143 0.00000 0.00048 -0.00130 -0.00082 3.09061 D33 -1.00781 0.00000 0.00034 -0.00109 -0.00076 -1.00856 D34 -1.10292 0.00000 0.00024 -0.00104 -0.00081 -1.10373 D35 0.98437 0.00000 0.00032 -0.00124 -0.00092 0.98344 D36 -3.11487 0.00000 0.00018 -0.00103 -0.00086 -3.11573 D37 -3.11440 0.00000 0.00028 -0.00104 -0.00076 -3.11516 D38 -1.02711 0.00000 0.00036 -0.00124 -0.00088 -1.02799 D39 1.15684 0.00000 0.00022 -0.00103 -0.00082 1.15602 D40 -1.03792 0.00000 -0.00041 -0.00020 -0.00061 -1.03853 D41 -3.14063 0.00000 -0.00043 -0.00026 -0.00070 -3.14133 D42 1.05107 0.00000 -0.00041 -0.00010 -0.00051 1.05056 D43 1.05364 0.00000 -0.00025 -0.00055 -0.00080 1.05284 D44 -1.04907 -0.00001 -0.00028 -0.00061 -0.00089 -1.04996 D45 -3.14055 0.00000 -0.00026 -0.00045 -0.00070 -3.14125 D46 3.04367 0.00000 -0.00034 -0.00039 -0.00074 3.04293 D47 0.94096 0.00000 -0.00037 -0.00046 -0.00083 0.94013 D48 -1.15052 0.00000 -0.00035 -0.00029 -0.00064 -1.15117 D49 -1.17817 0.00003 0.00125 0.00548 0.00673 -1.17144 D50 3.04296 0.00004 0.00112 0.00571 0.00683 3.04979 D51 1.00496 0.00005 0.00120 0.00565 0.00685 1.01180 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.009673 0.001800 NO RMS Displacement 0.001401 0.001200 NO Predicted change in Energy=-5.867955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023831 1.777206 -0.435837 2 6 0 -1.035615 1.389202 -0.674921 3 1 0 -0.966122 1.250013 -1.754037 4 1 0 -0.282902 2.109399 -0.363497 5 6 0 -0.802097 0.076797 0.049065 6 6 0 0.489961 -0.632743 -0.356376 7 1 0 0.381203 -1.687576 -0.093437 8 1 0 0.592191 -0.592059 -1.445334 9 6 0 1.779146 -0.126525 0.287796 10 1 0 1.685157 -0.193244 1.372389 11 6 0 2.969707 -0.965907 -0.149682 12 1 0 2.836198 -2.011547 0.127873 13 1 0 3.881044 -0.594960 0.316380 14 1 0 3.093279 -0.920917 -1.234823 15 6 0 -0.962587 0.216664 1.551342 16 1 0 -1.976134 0.537604 1.783296 17 1 0 -0.268649 0.967065 1.926931 18 1 0 -0.768017 -0.729306 2.057394 19 8 0 -1.824474 -0.895520 -0.428853 20 8 0 -3.043996 -0.507298 -0.224391 21 8 0 2.012006 1.252875 0.041690 22 1 0 2.187006 1.370670 -0.893856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088246 0.000000 3 H 1.770405 1.090272 0.000000 4 H 1.773815 1.087312 1.771704 0.000000 5 C 2.149222 1.516935 2.157433 2.138046 0.000000 6 C 3.483292 2.552864 2.760146 2.848984 1.528805 7 H 4.231565 3.436868 3.633498 3.864064 2.129206 8 H 3.670977 2.677440 2.432461 3.038756 2.150496 9 C 4.313985 3.338732 3.687876 3.110559 2.600221 10 H 4.572630 3.754759 4.345896 3.491235 2.830290 11 C 5.704558 4.676005 4.793225 4.481372 3.918321 12 H 6.188077 5.215411 5.351354 5.191572 4.195782 13 H 6.407851 5.393804 5.584404 5.011411 4.738621 14 H 5.839783 4.764232 4.632629 4.619591 4.221108 15 C 2.740512 2.517226 3.463142 2.776873 1.517286 16 H 2.542330 2.766338 3.747049 3.153775 2.144356 17 H 3.052812 2.745190 3.757133 2.559529 2.145583 18 H 3.751782 3.467741 4.299297 3.762219 2.164336 19 O 2.680160 2.429568 2.663868 3.377907 1.489651 20 O 2.510858 2.798800 3.121782 3.806586 2.332822 21 O 4.097674 3.133706 3.477627 2.482823 3.049982 22 H 4.255138 3.230103 3.270578 2.632004 3.390861 6 7 8 9 10 6 C 0.000000 7 H 1.092538 0.000000 8 H 1.094503 1.752797 0.000000 9 C 1.527485 2.129898 2.151586 0.000000 10 H 2.147156 2.466165 3.048473 1.090700 0.000000 11 C 2.510550 2.687810 2.733324 1.520982 2.136300 12 H 2.764132 2.486149 3.086340 2.167081 2.485948 13 H 3.457379 3.689261 3.730979 2.153654 2.469504 14 H 2.762603 3.040705 2.531384 2.162492 3.051208 15 C 2.543772 2.852578 3.471517 3.038327 2.685256 16 H 3.468361 3.745743 4.277438 4.096305 3.756066 17 H 2.889354 3.398723 3.813670 2.841860 2.339058 18 H 2.723622 2.620126 3.760067 3.159566 2.602817 19 O 2.330432 2.367460 2.639240 3.753800 4.006891 20 O 3.538646 3.625217 3.836632 4.865185 5.001323 21 O 2.455735 3.365120 2.762408 1.420401 1.992197 22 H 2.680020 3.640668 2.588410 1.950447 2.798846 11 12 13 14 15 11 C 0.000000 12 H 1.090056 0.000000 13 H 1.088738 1.770298 0.000000 14 H 1.093081 1.764229 1.770044 0.000000 15 C 4.444648 4.628386 5.064053 5.050431 0.000000 16 H 5.518903 5.691847 6.143376 6.077439 1.088155 17 H 4.305305 4.663562 4.717388 4.986354 1.088908 18 H 4.347153 4.284572 4.966180 5.077894 1.090323 19 O 4.802818 4.824658 5.761826 4.983425 2.429192 20 O 6.031628 6.079765 6.946676 6.233634 2.830126 21 O 2.424213 3.367962 2.642585 2.742993 3.492991 22 H 2.574103 3.592321 2.863239 2.487762 4.150983 16 17 18 19 20 16 H 0.000000 17 H 1.766514 0.000000 18 H 1.771930 1.773151 0.000000 19 O 2.640160 3.382238 2.706502 0.000000 20 O 2.502591 3.808476 3.230466 1.296054 0.000000 21 O 4.410222 2.972744 3.964925 4.422170 5.360240 22 H 5.019250 3.761645 4.674605 4.630746 5.598065 21 22 21 O 0.000000 22 H 0.959034 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.031488 1.761666 -0.489106 2 6 0 -1.043571 1.368600 -0.721051 3 1 0 -0.978656 1.197499 -1.795856 4 1 0 -0.290931 2.099173 -0.434623 5 6 0 -0.804124 0.078762 0.040576 6 6 0 0.487537 -0.640069 -0.349472 7 1 0 0.382112 -1.686818 -0.054783 8 1 0 0.584778 -0.631608 -1.439614 9 6 0 1.778577 -0.112461 0.273469 10 1 0 1.689610 -0.147060 1.359984 11 6 0 2.968862 -0.962223 -0.144277 12 1 0 2.838734 -1.999393 0.164862 13 1 0 3.881532 -0.575842 0.306383 14 1 0 3.087453 -0.949302 -1.230829 15 6 0 -0.958130 0.262957 1.538745 16 1 0 -1.971273 0.588728 1.765673 17 1 0 -0.264036 1.025518 1.888679 18 1 0 -0.759357 -0.667167 2.071816 19 8 0 -1.826661 -0.909285 -0.403541 20 8 0 -3.046038 -0.517471 -0.205155 21 8 0 2.007518 1.259447 -0.014615 22 1 0 2.178062 1.349688 -0.954039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0655219 0.9068093 0.8439273 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 504.1091753695 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 = 504.0938874209 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000456 -0.000005 0.000023 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) = -462.050417104 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 -0.000009369 -0.000001324 -0.000001824 2 6 -0.000033955 -0.000037179 0.000010215 3 1 0.000005485 0.000010136 0.000000560 4 1 -0.000004086 0.000001014 -0.000007532 5 6 0.000053512 0.000075929 0.000026030 6 6 0.000011720 -0.000006063 0.000010030 7 1 -0.000000991 0.000004692 -0.000005796 8 1 0.000005944 -0.000006361 -0.000007423 9 6 -0.000022543 -0.000078445 0.000004175 10 1 -0.000004154 0.000016290 0.000001310 11 6 0.000014769 0.000012672 -0.000001131 12 1 0.000002273 0.000003957 0.000001919 13 1 -0.000008584 0.000001358 -0.000003212 14 1 0.000004054 -0.000002871 0.000001802 15 6 -0.000018136 -0.000031153 -0.000019420 16 1 0.000001216 0.000007213 0.000015729 17 1 -0.000008093 0.000002924 0.000003012 18 1 0.000001735 0.000008899 0.000000126 19 8 -0.000125496 -0.000005986 -0.000008628 20 8 0.000113429 -0.000011521 -0.000012865 21 8 0.000062163 0.000027739 -0.000010652 22 1 -0.000040892 0.000008082 0.000003576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125496 RMS 0.000029607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111628 RMS 0.000016202 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.11D-07 DEPred=-5.87D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.28D-02 DXMaxT set to 4.67D-01 ITU= 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00226 0.00309 0.00361 0.00418 0.00420 Eigenvalues --- 0.00486 0.00808 0.03258 0.03868 0.04220 Eigenvalues --- 0.04753 0.04852 0.05557 0.05623 0.05628 Eigenvalues --- 0.05713 0.05768 0.05800 0.06593 0.07472 Eigenvalues --- 0.08273 0.08947 0.12709 0.15686 0.15990 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16045 0.16138 0.16719 0.17018 0.17628 Eigenvalues --- 0.19116 0.20477 0.23874 0.25918 0.28445 Eigenvalues --- 0.29328 0.29687 0.29964 0.31336 0.33746 Eigenvalues --- 0.33831 0.33891 0.34051 0.34096 0.34120 Eigenvalues --- 0.34229 0.34272 0.34363 0.34523 0.34676 Eigenvalues --- 0.35331 0.37367 0.40444 0.52755 0.69795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.40058892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32759 -0.16969 -0.08130 -0.06716 -0.00944 Iteration 1 RMS(Cart)= 0.00151838 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05649 0.00001 -0.00004 0.00002 -0.00002 2.05646 R2 2.06032 0.00000 -0.00004 0.00000 -0.00004 2.06027 R3 2.05472 0.00000 -0.00007 0.00000 -0.00007 2.05465 R4 2.86659 -0.00002 -0.00006 0.00002 -0.00004 2.86655 R5 2.88902 0.00003 -0.00002 0.00015 0.00013 2.88915 R6 2.86725 0.00000 -0.00009 0.00007 -0.00002 2.86724 R7 2.81503 0.00003 -0.00017 -0.00012 -0.00029 2.81474 R8 2.06460 -0.00001 -0.00005 -0.00002 -0.00007 2.06453 R9 2.06831 0.00001 -0.00005 0.00004 -0.00001 2.06830 R10 2.88653 0.00000 -0.00008 -0.00001 -0.00009 2.88644 R11 2.06112 0.00000 -0.00007 0.00001 -0.00006 2.06107 R12 2.87424 0.00000 -0.00007 0.00007 0.00000 2.87424 R13 2.68417 0.00004 0.00002 0.00006 0.00008 2.68425 R14 2.05991 0.00000 -0.00003 -0.00001 -0.00004 2.05987 R15 2.05742 -0.00001 -0.00003 -0.00004 -0.00007 2.05735 R16 2.06562 0.00000 -0.00006 -0.00001 -0.00007 2.06555 R17 2.05631 0.00000 -0.00006 0.00003 -0.00003 2.05628 R18 2.05774 0.00000 -0.00005 -0.00001 -0.00007 2.05767 R19 2.06041 -0.00001 -0.00003 -0.00003 -0.00005 2.06036 R20 2.44919 -0.00011 0.00041 -0.00029 0.00012 2.44931 R21 1.81231 -0.00001 -0.00003 -0.00002 -0.00006 1.81225 A1 1.89742 0.00000 0.00001 -0.00004 -0.00003 1.89739 A2 1.90663 0.00000 0.00000 -0.00006 -0.00006 1.90657 A3 1.92134 0.00000 -0.00012 0.00001 -0.00011 1.92122 A4 1.90067 -0.00001 0.00010 -0.00008 0.00002 1.90069 A5 1.93063 0.00001 -0.00003 0.00010 0.00007 1.93070 A6 1.90688 0.00001 0.00004 0.00006 0.00011 1.90698 A7 1.98785 0.00002 0.00001 0.00022 0.00023 1.98808 A8 1.95682 0.00000 -0.00005 0.00001 -0.00003 1.95679 A9 1.88172 -0.00002 0.00004 -0.00020 -0.00016 1.88156 A10 1.97660 0.00000 -0.00005 0.00012 0.00007 1.97667 A11 1.76402 0.00000 -0.00004 -0.00006 -0.00010 1.76392 A12 1.88097 0.00000 0.00010 -0.00015 -0.00004 1.88093 A13 1.87564 -0.00001 0.00002 -0.00004 -0.00003 1.87561 A14 1.90238 0.00000 -0.00008 0.00002 -0.00005 1.90233 A15 2.03492 0.00004 0.00012 0.00021 0.00032 2.03525 A16 1.85942 0.00000 0.00002 -0.00013 -0.00011 1.85931 A17 1.87810 -0.00001 -0.00006 0.00003 -0.00004 1.87807 A18 1.90544 -0.00002 -0.00002 -0.00011 -0.00013 1.90531 A19 1.90324 0.00000 0.00000 0.00010 0.00010 1.90335 A20 1.93526 0.00001 0.00000 0.00007 0.00007 1.93533 A21 1.96832 0.00000 0.00007 -0.00004 0.00002 1.96834 A22 1.89622 0.00000 0.00000 0.00005 0.00006 1.89628 A23 1.81917 0.00000 0.00001 -0.00011 -0.00010 1.81907 A24 1.93668 -0.00001 -0.00008 -0.00007 -0.00015 1.93653 A25 1.93936 0.00000 -0.00003 0.00002 -0.00001 1.93935 A26 1.92203 -0.00001 -0.00002 -0.00008 -0.00010 1.92193 A27 1.92977 0.00001 -0.00008 0.00009 0.00001 1.92978 A28 1.89690 0.00000 0.00005 -0.00001 0.00004 1.89694 A29 1.88189 0.00000 0.00009 0.00002 0.00011 1.88200 A30 1.89264 0.00000 -0.00002 -0.00003 -0.00005 1.89259 A31 1.91428 0.00002 -0.00009 0.00015 0.00006 1.91434 A32 1.91519 0.00000 0.00002 -0.00002 0.00000 1.91519 A33 1.93980 0.00000 -0.00008 0.00005 -0.00003 1.93977 A34 1.89316 -0.00001 0.00008 -0.00013 -0.00005 1.89310 A35 1.89988 -0.00001 0.00003 -0.00002 0.00001 1.89988 A36 1.90084 0.00000 0.00005 -0.00004 0.00001 1.90085 A37 1.98195 -0.00006 0.00003 -0.00023 -0.00021 1.98174 A38 1.89464 0.00001 -0.00021 0.00014 -0.00008 1.89457 D1 3.01762 -0.00001 -0.00040 -0.00070 -0.00109 3.01652 D2 -0.99228 0.00000 -0.00050 -0.00032 -0.00082 -0.99310 D3 1.07537 0.00000 -0.00038 -0.00062 -0.00099 1.07437 D4 0.92026 -0.00001 -0.00031 -0.00072 -0.00103 0.91923 D5 -3.08964 0.00000 -0.00042 -0.00034 -0.00076 -3.09039 D6 -1.02198 0.00000 -0.00029 -0.00064 -0.00093 -1.02291 D7 -1.17185 -0.00001 -0.00044 -0.00072 -0.00116 -1.17301 D8 1.10144 0.00001 -0.00055 -0.00034 -0.00089 1.10055 D9 -3.11410 0.00000 -0.00042 -0.00064 -0.00106 -3.11516 D10 -2.77210 0.00001 -0.00041 -0.00051 -0.00093 -2.77302 D11 -0.76353 0.00001 -0.00042 -0.00068 -0.00110 -0.76463 D12 1.40262 0.00001 -0.00042 -0.00065 -0.00108 1.40154 D13 1.24767 0.00000 -0.00031 -0.00085 -0.00115 1.24651 D14 -3.02696 -0.00001 -0.00031 -0.00101 -0.00132 -3.02828 D15 -0.86080 -0.00001 -0.00032 -0.00099 -0.00130 -0.86211 D16 -0.75941 0.00000 -0.00038 -0.00069 -0.00108 -0.76049 D17 1.24915 -0.00001 -0.00039 -0.00086 -0.00125 1.24790 D18 -2.86788 -0.00001 -0.00039 -0.00083 -0.00123 -2.86911 D19 1.06371 -0.00002 0.00012 -0.00019 -0.00007 1.06363 D20 -1.01430 -0.00002 0.00007 -0.00011 -0.00005 -1.01434 D21 -3.11779 -0.00001 0.00004 -0.00008 -0.00004 -3.11783 D22 -2.94043 0.00001 0.00004 0.00024 0.00028 -2.94015 D23 1.26476 0.00001 -0.00001 0.00032 0.00031 1.26506 D24 -0.83874 0.00001 -0.00004 0.00035 0.00031 -0.83843 D25 -1.00438 0.00000 0.00002 0.00014 0.00017 -1.00422 D26 -3.08239 0.00001 -0.00002 0.00022 0.00020 -3.08219 D27 1.09730 0.00001 -0.00005 0.00025 0.00020 1.09750 D28 -1.02773 0.00002 0.00030 -0.00018 0.00012 -1.02762 D29 -3.11799 0.00000 0.00029 -0.00031 -0.00003 -3.11801 D30 1.08791 0.00000 0.00032 -0.00036 -0.00004 1.08787 D31 1.00343 -0.00001 -0.00040 -0.00015 -0.00055 1.00288 D32 3.09061 0.00000 -0.00040 0.00002 -0.00038 3.09023 D33 -1.00856 0.00000 -0.00046 -0.00005 -0.00051 -1.00907 D34 -1.10373 -0.00001 -0.00045 -0.00025 -0.00071 -1.10443 D35 0.98344 0.00000 -0.00045 -0.00008 -0.00053 0.98291 D36 -3.11573 -0.00001 -0.00051 -0.00015 -0.00066 -3.11639 D37 -3.11516 0.00000 -0.00043 -0.00006 -0.00049 -3.11565 D38 -1.02799 0.00001 -0.00043 0.00012 -0.00031 -1.02830 D39 1.15602 0.00000 -0.00049 0.00004 -0.00045 1.15558 D40 -1.03853 -0.00001 -0.00034 -0.00045 -0.00079 -1.03932 D41 -3.14133 0.00000 -0.00038 -0.00039 -0.00077 3.14109 D42 1.05056 0.00000 -0.00029 -0.00035 -0.00065 1.04991 D43 1.05284 0.00000 -0.00034 -0.00025 -0.00059 1.05226 D44 -1.04996 0.00001 -0.00037 -0.00019 -0.00056 -1.05052 D45 -3.14125 0.00001 -0.00029 -0.00016 -0.00044 3.14149 D46 3.04293 -0.00001 -0.00037 -0.00039 -0.00075 3.04218 D47 0.94013 0.00000 -0.00040 -0.00033 -0.00073 0.93940 D48 -1.15117 0.00000 -0.00032 -0.00030 -0.00061 -1.15178 D49 -1.17144 0.00002 0.00317 0.00369 0.00686 -1.16458 D50 3.04979 0.00002 0.00312 0.00366 0.00678 3.05657 D51 1.01180 0.00003 0.00315 0.00369 0.00684 1.01865 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009664 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-3.072788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023827 1.776950 -0.436039 2 6 0 -1.035111 1.389702 -0.674222 3 1 0 -0.964298 1.251300 -1.753330 4 1 0 -0.283263 2.110159 -0.361436 5 6 0 -0.801821 0.076971 0.049204 6 6 0 0.490332 -0.632686 -0.355996 7 1 0 0.381631 -1.687375 -0.092603 8 1 0 0.592384 -0.592581 -1.444988 9 6 0 1.779744 -0.126328 0.287494 10 1 0 1.685977 -0.191907 1.372146 11 6 0 2.970038 -0.966365 -0.149453 12 1 0 2.836672 -2.011577 0.129702 13 1 0 3.881562 -0.594703 0.315589 14 1 0 3.093071 -0.922853 -1.234679 15 6 0 -0.963121 0.216096 1.551453 16 1 0 -1.976774 0.536875 1.783082 17 1 0 -0.269458 0.966339 1.927765 18 1 0 -0.768751 -0.730094 2.057111 19 8 0 -1.823971 -0.894882 -0.429662 20 8 0 -3.043520 -0.506375 -0.225486 21 8 0 2.013084 1.252797 0.040064 22 1 0 2.181892 1.370430 -0.896607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088233 0.000000 3 H 1.770358 1.090249 0.000000 4 H 1.773741 1.087276 1.771670 0.000000 5 C 2.149114 1.516915 2.157446 2.138079 0.000000 6 C 3.483353 2.553095 2.760053 2.849855 1.528874 7 H 4.231516 3.437126 3.633916 3.864662 2.129221 8 H 3.671133 2.678108 2.432741 3.040665 2.150515 9 C 4.314293 3.338661 3.686813 3.111106 2.600498 10 H 4.572590 3.754122 4.344583 3.490376 2.830479 11 C 5.704962 4.676286 4.792646 4.482622 3.918537 12 H 6.188493 5.215908 5.351593 5.192679 4.196086 13 H 6.408065 5.393631 5.583055 5.012026 4.738795 14 H 5.840326 4.764862 4.632297 4.621833 4.221159 15 C 2.740709 2.517173 3.463125 2.776477 1.517276 16 H 2.542538 2.766294 3.747228 3.153119 2.144379 17 H 3.053272 2.745140 3.756922 2.559093 2.145548 18 H 3.751837 3.467659 4.299258 3.761928 2.164287 19 O 2.679305 2.429286 2.664063 3.377678 1.489497 20 O 2.509518 2.798245 3.122002 3.805752 2.332587 21 O 4.098544 3.133758 3.475783 2.483844 3.050629 22 H 4.250347 3.224738 3.262924 2.628801 3.386759 6 7 8 9 10 6 C 0.000000 7 H 1.092502 0.000000 8 H 1.094499 1.752694 0.000000 9 C 1.527436 2.129803 2.151444 0.000000 10 H 2.147168 2.466421 3.048398 1.090671 0.000000 11 C 2.510566 2.687552 2.733379 1.520981 2.136320 12 H 2.764517 2.486313 3.087074 2.167062 2.485752 13 H 3.457298 3.689182 3.730727 2.153555 2.469646 14 H 2.762342 3.039858 2.531155 2.162473 3.051185 15 C 2.543878 2.852101 3.471630 3.039434 2.686325 16 H 3.468449 3.745338 4.277462 4.097322 3.757091 17 H 2.889589 3.398235 3.814245 2.843175 2.339653 18 H 2.723575 2.619358 3.759826 3.160839 2.604710 19 O 2.330273 2.367770 2.638379 3.753898 4.007546 20 O 3.538516 3.625476 3.835937 4.865333 5.001946 21 O 2.455745 3.365092 2.762098 1.420442 1.992137 22 H 2.676959 3.638341 2.584698 1.950411 2.798941 11 12 13 14 15 11 C 0.000000 12 H 1.090037 0.000000 13 H 1.088703 1.770277 0.000000 14 H 1.093044 1.764255 1.769952 0.000000 15 C 4.445339 4.628427 5.065147 5.050983 0.000000 16 H 5.519544 5.691883 6.144436 6.077912 1.088137 17 H 4.306334 4.663589 4.718785 4.987655 1.088873 18 H 4.347791 4.284411 4.967559 5.078061 1.090296 19 O 4.802723 4.825089 5.761824 4.982583 2.429023 20 O 6.031604 6.080169 6.946749 6.232951 2.829758 21 O 2.424120 3.367858 2.642040 2.743136 3.495260 22 H 2.576824 3.594442 2.867061 2.490720 4.149288 16 17 18 19 20 16 H 0.000000 17 H 1.766437 0.000000 18 H 1.771897 1.773107 0.000000 19 O 2.639984 3.382029 2.706415 0.000000 20 O 2.502132 3.807991 3.230305 1.296120 0.000000 21 O 4.412439 2.975814 3.967233 4.422234 5.360452 22 H 5.016976 3.761580 4.673643 4.625647 5.592650 21 22 21 O 0.000000 22 H 0.959003 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032153 1.761244 -0.487629 2 6 0 -1.043646 1.369363 -0.719001 3 1 0 -0.977353 1.199955 -1.793966 4 1 0 -0.292027 2.100158 -0.430597 5 6 0 -0.804166 0.078606 0.041015 6 6 0 0.487752 -0.639736 -0.349357 7 1 0 0.382604 -1.686592 -0.055085 8 1 0 0.584836 -0.630933 -1.439506 9 6 0 1.778891 -0.112245 0.273360 10 1 0 1.690129 -0.146619 1.359869 11 6 0 2.969102 -0.962047 -0.144514 12 1 0 2.839339 -1.999026 0.165352 13 1 0 3.881861 -0.575157 0.305442 14 1 0 3.087176 -0.949684 -1.231092 15 6 0 -0.959051 0.260786 1.539330 16 1 0 -1.972375 0.585982 1.766187 17 1 0 -0.265399 1.023069 1.890636 18 1 0 -0.760291 -0.669967 2.071249 19 8 0 -1.826262 -0.908856 -0.404901 20 8 0 -3.045755 -0.517190 -0.206509 21 8 0 2.008017 1.259636 -0.014904 22 1 0 2.172365 1.350482 -0.955342 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0654478 0.9067491 0.8438939 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 504.1081694125 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 = 504.0928802656 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000444 0.000037 -0.000050 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) = -462.050417437 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.000009758 0.000005778 0.000001013 2 6 -0.000014798 -0.000029218 0.000012336 3 1 0.000006166 0.000006167 -0.000017168 4 1 0.000012061 0.000020174 -0.000001346 5 6 0.000091834 0.000066425 0.000026868 6 6 -0.000003823 0.000014662 0.000018258 7 1 -0.000009639 -0.000014993 -0.000002101 8 1 -0.000000568 -0.000003181 -0.000021448 9 6 -0.000017242 -0.000012787 0.000003950 10 1 -0.000003466 0.000010883 0.000022248 11 6 -0.000003816 0.000005290 -0.000003169 12 1 0.000002032 -0.000016104 0.000002333 13 1 0.000005242 0.000006191 0.000007652 14 1 0.000005513 -0.000002769 -0.000013203 15 6 0.000008298 -0.000029816 -0.000022648 16 1 -0.000008504 0.000010403 0.000011884 17 1 0.000014157 0.000014870 0.000013776 18 1 0.000005542 -0.000004743 0.000009094 19 8 -0.000224278 -0.000012022 -0.000007126 20 8 0.000142251 -0.000060905 -0.000032574 21 8 0.000006768 0.000012284 0.000022132 22 1 -0.000003971 0.000013412 -0.000030761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224278 RMS 0.000038697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156621 RMS 0.000021343 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.33D-07 DEPred=-3.07D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.30D-02 DXMaxT set to 4.67D-01 ITU= 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00187 0.00307 0.00361 0.00409 0.00423 Eigenvalues --- 0.00506 0.00806 0.03314 0.03867 0.04217 Eigenvalues --- 0.04747 0.04853 0.05556 0.05626 0.05628 Eigenvalues --- 0.05717 0.05769 0.05798 0.06706 0.07495 Eigenvalues --- 0.08303 0.08984 0.12701 0.15620 0.15986 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.16023 Eigenvalues --- 0.16047 0.16148 0.16632 0.16988 0.17603 Eigenvalues --- 0.19120 0.20759 0.23713 0.26389 0.29011 Eigenvalues --- 0.29425 0.29731 0.29987 0.32652 0.33741 Eigenvalues --- 0.33830 0.33895 0.34048 0.34095 0.34120 Eigenvalues --- 0.34227 0.34275 0.34453 0.34523 0.34771 Eigenvalues --- 0.36361 0.37878 0.40556 0.52717 0.72237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.96927964D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07639 0.09552 -0.29442 0.09074 0.03176 Iteration 1 RMS(Cart)= 0.00070374 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05646 0.00001 -0.00002 0.00004 0.00002 2.05648 R2 2.06027 0.00002 -0.00001 0.00004 0.00003 2.06030 R3 2.05465 0.00002 -0.00002 0.00006 0.00004 2.05469 R4 2.86655 0.00001 0.00004 -0.00006 -0.00003 2.86653 R5 2.88915 -0.00003 -0.00003 -0.00003 -0.00005 2.88910 R6 2.86724 0.00001 0.00003 -0.00005 -0.00002 2.86722 R7 2.81474 0.00012 -0.00007 0.00039 0.00032 2.81506 R8 2.06453 0.00002 -0.00002 0.00004 0.00002 2.06455 R9 2.06830 0.00002 0.00000 0.00005 0.00004 2.06835 R10 2.88644 0.00000 -0.00004 0.00000 -0.00004 2.88640 R11 2.06107 0.00002 0.00000 0.00003 0.00003 2.06110 R12 2.87424 0.00001 0.00003 -0.00001 0.00001 2.87425 R13 2.68425 0.00003 0.00003 0.00004 0.00007 2.68431 R14 2.05987 0.00002 -0.00001 0.00005 0.00003 2.05990 R15 2.05735 0.00001 -0.00003 0.00004 0.00001 2.05736 R16 2.06555 0.00001 -0.00002 0.00003 0.00001 2.06556 R17 2.05628 0.00001 -0.00002 0.00004 0.00002 2.05630 R18 2.05767 0.00002 -0.00002 0.00006 0.00005 2.05772 R19 2.06036 0.00001 -0.00002 0.00003 0.00001 2.06037 R20 2.44931 -0.00016 -0.00006 -0.00009 -0.00016 2.44915 R21 1.81225 0.00003 -0.00003 0.00006 0.00003 1.81228 A1 1.89739 0.00000 -0.00002 0.00002 0.00000 1.89739 A2 1.90657 -0.00001 -0.00003 0.00000 -0.00003 1.90654 A3 1.92122 0.00000 -0.00003 0.00002 0.00000 1.92122 A4 1.90069 -0.00001 -0.00001 -0.00006 -0.00008 1.90061 A5 1.93070 0.00001 0.00004 0.00000 0.00004 1.93074 A6 1.90698 0.00001 0.00004 0.00002 0.00007 1.90705 A7 1.98808 0.00001 -0.00001 0.00011 0.00010 1.98817 A8 1.95679 0.00001 0.00002 0.00001 0.00003 1.95682 A9 1.88156 -0.00001 0.00005 -0.00006 -0.00001 1.88154 A10 1.97667 -0.00002 -0.00009 -0.00004 -0.00013 1.97653 A11 1.76392 0.00000 -0.00003 -0.00002 -0.00004 1.76387 A12 1.88093 0.00001 0.00007 -0.00002 0.00005 1.88098 A13 1.87561 0.00000 -0.00003 -0.00003 -0.00006 1.87555 A14 1.90233 0.00001 0.00004 -0.00002 0.00002 1.90235 A15 2.03525 -0.00003 -0.00001 -0.00002 -0.00002 2.03522 A16 1.85931 -0.00001 -0.00001 -0.00003 -0.00004 1.85927 A17 1.87807 0.00002 0.00000 0.00008 0.00008 1.87814 A18 1.90531 0.00001 0.00000 0.00002 0.00002 1.90533 A19 1.90335 0.00000 -0.00007 0.00016 0.00009 1.90344 A20 1.93533 0.00000 0.00000 0.00003 0.00003 1.93536 A21 1.96834 0.00000 0.00001 -0.00005 -0.00004 1.96830 A22 1.89628 0.00000 0.00000 0.00003 0.00003 1.89631 A23 1.81907 0.00000 0.00001 -0.00010 -0.00009 1.81898 A24 1.93653 0.00001 0.00003 -0.00007 -0.00003 1.93650 A25 1.93935 0.00000 0.00004 -0.00003 0.00000 1.93935 A26 1.92193 -0.00001 -0.00002 -0.00005 -0.00007 1.92186 A27 1.92978 0.00001 0.00000 0.00005 0.00005 1.92984 A28 1.89694 0.00000 0.00000 0.00000 0.00000 1.89693 A29 1.88200 -0.00001 0.00000 0.00001 0.00002 1.88202 A30 1.89259 0.00000 -0.00001 0.00001 0.00000 1.89259 A31 1.91434 0.00001 0.00002 0.00007 0.00008 1.91442 A32 1.91519 0.00000 0.00000 0.00001 0.00000 1.91520 A33 1.93977 0.00000 0.00002 -0.00001 0.00001 1.93978 A34 1.89310 -0.00001 -0.00001 -0.00007 -0.00008 1.89302 A35 1.89988 0.00000 0.00000 0.00002 0.00002 1.89991 A36 1.90085 -0.00001 -0.00003 -0.00002 -0.00005 1.90080 A37 1.98174 0.00004 0.00001 0.00014 0.00015 1.98189 A38 1.89457 0.00001 0.00009 -0.00009 0.00000 1.89456 D1 3.01652 0.00000 -0.00009 -0.00028 -0.00038 3.01614 D2 -0.99310 -0.00001 -0.00022 -0.00023 -0.00045 -0.99355 D3 1.07437 0.00000 -0.00008 -0.00029 -0.00037 1.07400 D4 0.91923 0.00000 -0.00008 -0.00032 -0.00041 0.91883 D5 -3.09039 -0.00001 -0.00020 -0.00027 -0.00047 -3.09087 D6 -1.02291 0.00000 -0.00007 -0.00033 -0.00040 -1.02331 D7 -1.17301 0.00001 -0.00012 -0.00026 -0.00038 -1.17339 D8 1.10055 -0.00001 -0.00024 -0.00021 -0.00045 1.10010 D9 -3.11516 0.00000 -0.00011 -0.00026 -0.00037 -3.11553 D10 -2.77302 0.00000 -0.00003 -0.00030 -0.00033 -2.77336 D11 -0.76463 0.00000 -0.00004 -0.00037 -0.00040 -0.76503 D12 1.40154 0.00000 -0.00001 -0.00036 -0.00037 1.40118 D13 1.24651 0.00000 0.00003 -0.00038 -0.00035 1.24616 D14 -3.02828 0.00000 0.00003 -0.00045 -0.00042 -3.02870 D15 -0.86211 0.00000 0.00006 -0.00044 -0.00038 -0.86249 D16 -0.76049 0.00000 0.00000 -0.00033 -0.00033 -0.76082 D17 1.24790 0.00000 0.00000 -0.00040 -0.00040 1.24750 D18 -2.86911 0.00000 0.00003 -0.00039 -0.00037 -2.86947 D19 1.06363 0.00000 -0.00007 -0.00008 -0.00015 1.06348 D20 -1.01434 0.00000 -0.00007 -0.00004 -0.00011 -1.01445 D21 -3.11783 0.00000 -0.00004 -0.00002 -0.00006 -3.11789 D22 -2.94015 0.00000 -0.00015 0.00004 -0.00010 -2.94025 D23 1.26506 0.00000 -0.00014 0.00009 -0.00006 1.26501 D24 -0.83843 0.00001 -0.00012 0.00011 -0.00001 -0.83844 D25 -1.00422 -0.00001 -0.00018 -0.00001 -0.00019 -1.00441 D26 -3.08219 0.00000 -0.00018 0.00004 -0.00014 -3.08234 D27 1.09750 0.00000 -0.00016 0.00006 -0.00010 1.09740 D28 -1.02762 0.00000 -0.00004 0.00007 0.00003 -1.02759 D29 -3.11801 -0.00001 -0.00003 -0.00003 -0.00006 -3.11807 D30 1.08787 0.00001 0.00006 0.00004 0.00009 1.08797 D31 1.00288 -0.00001 -0.00035 -0.00048 -0.00083 1.00205 D32 3.09023 -0.00001 -0.00039 -0.00032 -0.00071 3.08952 D33 -1.00907 0.00000 -0.00033 -0.00042 -0.00075 -1.00983 D34 -1.10443 0.00000 -0.00031 -0.00048 -0.00079 -1.10523 D35 0.98291 0.00000 -0.00035 -0.00032 -0.00067 0.98224 D36 -3.11639 0.00000 -0.00029 -0.00043 -0.00072 -3.11711 D37 -3.11565 -0.00001 -0.00030 -0.00049 -0.00079 -3.11645 D38 -1.02830 0.00000 -0.00034 -0.00033 -0.00067 -1.02898 D39 1.15558 0.00000 -0.00028 -0.00044 -0.00072 1.15486 D40 -1.03932 0.00000 0.00000 -0.00023 -0.00023 -1.03955 D41 3.14109 0.00000 0.00000 -0.00018 -0.00018 3.14091 D42 1.04991 0.00000 0.00003 -0.00020 -0.00017 1.04974 D43 1.05226 0.00000 -0.00008 0.00001 -0.00007 1.05218 D44 -1.05052 0.00000 -0.00008 0.00006 -0.00002 -1.05055 D45 3.14149 0.00000 -0.00005 0.00004 -0.00001 3.14147 D46 3.04218 0.00000 -0.00005 -0.00014 -0.00018 3.04200 D47 0.93940 0.00000 -0.00005 -0.00008 -0.00013 0.93927 D48 -1.15178 0.00000 -0.00002 -0.00010 -0.00012 -1.15190 D49 -1.16458 0.00001 0.00116 0.00091 0.00207 -1.16251 D50 3.05657 0.00001 0.00122 0.00081 0.00204 3.05861 D51 1.01865 0.00001 0.00120 0.00087 0.00206 1.02071 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002939 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-7.359229D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023951 1.776958 -0.435838 2 6 0 -1.035060 1.390015 -0.673826 3 1 0 -0.963817 1.252092 -1.752982 4 1 0 -0.283493 2.110576 -0.360537 5 6 0 -0.801744 0.077067 0.049169 6 6 0 0.490389 -0.632511 -0.356128 7 1 0 0.381703 -1.687203 -0.092698 8 1 0 0.592338 -0.592476 -1.445156 9 6 0 1.779800 -0.126036 0.287228 10 1 0 1.685901 -0.190757 1.371936 11 6 0 2.970012 -0.966584 -0.148980 12 1 0 2.836503 -2.011567 0.131026 13 1 0 3.881517 -0.594630 0.315877 14 1 0 3.093183 -0.923959 -1.234231 15 6 0 -0.962980 0.215668 1.551465 16 1 0 -1.976570 0.536513 1.783330 17 1 0 -0.269215 0.965721 1.928036 18 1 0 -0.768646 -0.730710 2.056793 19 8 0 -1.823963 -0.894764 -0.430115 20 8 0 -3.043518 -0.506532 -0.225976 21 8 0 2.013472 1.252903 0.038878 22 1 0 2.180612 1.370110 -0.898162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.770378 1.090264 0.000000 4 H 1.773744 1.087296 1.771649 0.000000 5 C 2.149105 1.516902 2.157475 2.138131 0.000000 6 C 3.483360 2.553143 2.760008 2.850165 1.528847 7 H 4.231469 3.437179 3.634065 3.864887 2.129160 8 H 3.671227 2.678366 2.432860 3.041376 2.150525 9 C 4.314248 3.338484 3.686344 3.111143 2.600440 10 H 4.571974 3.753347 4.343723 3.489428 2.830162 11 C 5.705171 4.676497 4.792740 4.483187 3.918496 12 H 6.188560 5.216086 5.351952 5.193080 4.195942 13 H 6.408124 5.393612 5.582815 5.012283 4.738695 14 H 5.841014 4.765598 4.632877 4.623168 4.221329 15 C 2.740922 2.517182 3.463169 2.776352 1.517267 16 H 2.542764 2.766319 3.747428 3.152832 2.144439 17 H 3.053703 2.745220 3.756910 2.558997 2.145561 18 H 3.751986 3.467669 4.299300 3.761883 2.164290 19 O 2.679202 2.429398 2.664360 3.377863 1.489665 20 O 2.509558 2.798457 3.122444 3.805929 2.332776 21 O 4.098875 3.133735 3.474912 2.484187 3.050924 22 H 4.249426 3.223549 3.260687 2.628525 3.385829 6 7 8 9 10 6 C 0.000000 7 H 1.092513 0.000000 8 H 1.094522 1.752694 0.000000 9 C 1.527418 2.129850 2.151462 0.000000 10 H 2.147231 2.466868 3.048486 1.090687 0.000000 11 C 2.510586 2.687341 2.733745 1.520987 2.136360 12 H 2.764664 2.486223 3.087790 2.167083 2.485779 13 H 3.457278 3.689085 3.730943 2.153512 2.469636 14 H 2.762344 3.039369 2.531521 2.162520 3.051252 15 C 2.543737 2.851730 3.471577 3.039391 2.685886 16 H 3.468397 3.745109 4.277501 4.097268 3.756575 17 H 2.889420 3.397803 3.814273 2.843000 2.338625 18 H 2.723417 2.618872 3.759658 3.160944 2.604876 19 O 2.330338 2.367863 2.638218 3.754016 4.007763 20 O 3.538546 3.625450 3.835783 4.865444 5.002044 21 O 2.455727 3.365146 2.761775 1.420476 1.992109 22 H 2.676032 3.637583 2.583324 1.950450 2.798999 11 12 13 14 15 11 C 0.000000 12 H 1.090054 0.000000 13 H 1.088707 1.770293 0.000000 14 H 1.093050 1.764285 1.769961 0.000000 15 C 4.444959 4.627558 5.064821 5.050872 0.000000 16 H 5.519220 5.691089 6.144109 6.077914 1.088148 17 H 4.305855 4.662508 4.718297 4.987639 1.088897 18 H 4.347255 4.283255 4.967224 5.077588 1.090300 19 O 4.802748 4.825150 5.761865 4.982547 2.429199 20 O 6.031593 6.080068 6.946759 6.232970 2.830107 21 O 2.424125 3.367883 2.641911 2.743230 3.496147 22 H 2.577706 3.595159 2.868305 2.491683 4.149166 16 17 18 19 20 16 H 0.000000 17 H 1.766414 0.000000 18 H 1.771925 1.773101 0.000000 19 O 2.640299 3.382236 2.706533 0.000000 20 O 2.502725 3.808419 3.230531 1.296036 0.000000 21 O 4.413248 2.976920 3.968234 4.422481 5.360868 22 H 5.016716 3.761992 4.673685 4.624429 5.591525 21 22 21 O 0.000000 22 H 0.959020 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032306 1.761617 -0.486026 2 6 0 -1.043638 1.370177 -0.717500 3 1 0 -0.976949 1.201963 -1.792642 4 1 0 -0.292272 2.100878 -0.428124 5 6 0 -0.804148 0.078677 0.041224 6 6 0 0.487721 -0.639361 -0.349759 7 1 0 0.382569 -1.686413 -0.056147 8 1 0 0.584676 -0.629903 -1.439937 9 6 0 1.778887 -0.112206 0.273141 10 1 0 1.690017 -0.146445 1.359662 11 6 0 2.968989 -0.962248 -0.144576 12 1 0 2.839067 -1.999179 0.165444 13 1 0 3.881748 -0.575396 0.305423 14 1 0 3.087177 -0.950050 -1.231149 15 6 0 -0.958926 0.259337 1.539725 16 1 0 -1.972172 0.584481 1.767058 17 1 0 -0.265143 1.021184 1.891788 18 1 0 -0.760214 -0.671974 2.070693 19 8 0 -1.826351 -0.908451 -0.405745 20 8 0 -3.045835 -0.517162 -0.207091 21 8 0 2.008370 1.259651 -0.015128 22 1 0 2.171027 1.350682 -0.955859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0651536 0.9067195 0.8438578 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 504.0998392540 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 = 504.0845495561 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000011 0.000014 Ang= -0.04 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) = -462.050417537 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.000006516 0.000003117 0.000000554 2 6 -0.000013205 -0.000020371 0.000002309 3 1 0.000001642 0.000003533 -0.000008445 4 1 0.000004590 0.000008697 0.000000525 5 6 0.000059764 0.000046872 0.000019459 6 6 -0.000012933 -0.000000904 0.000007201 7 1 -0.000003478 -0.000007908 -0.000002450 8 1 0.000003401 -0.000002313 -0.000008755 9 6 -0.000003222 0.000010438 0.000000563 10 1 -0.000000765 -0.000000735 0.000007691 11 6 -0.000000830 -0.000002204 -0.000000122 12 1 0.000002320 -0.000007280 0.000000116 13 1 0.000004012 0.000003292 0.000002775 14 1 0.000002626 -0.000000307 -0.000006318 15 6 -0.000006847 -0.000017547 -0.000012485 16 1 -0.000007058 0.000003565 0.000006221 17 1 0.000003695 0.000006552 0.000005034 18 1 0.000002015 -0.000002903 0.000006280 19 8 -0.000120277 -0.000010763 -0.000003332 20 8 0.000094502 -0.000023497 -0.000011044 21 8 -0.000004760 0.000001458 0.000009903 22 1 0.000001323 0.000009208 -0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120277 RMS 0.000022393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097076 RMS 0.000011270 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.00D-07 DEPred=-7.36D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.58D-03 DXMaxT set to 4.67D-01 ITU= 0 0 0 1 1 1 0 1 1 0 Eigenvalues --- 0.00192 0.00309 0.00360 0.00415 0.00434 Eigenvalues --- 0.00505 0.00808 0.03352 0.03741 0.04244 Eigenvalues --- 0.04756 0.04929 0.05557 0.05611 0.05627 Eigenvalues --- 0.05712 0.05762 0.05799 0.06842 0.07489 Eigenvalues --- 0.08318 0.09007 0.12636 0.15504 0.15978 Eigenvalues --- 0.15998 0.16000 0.16000 0.16006 0.16025 Eigenvalues --- 0.16053 0.16112 0.16660 0.16877 0.17443 Eigenvalues --- 0.19180 0.20950 0.22777 0.26018 0.28963 Eigenvalues --- 0.29569 0.29971 0.30626 0.32812 0.33736 Eigenvalues --- 0.33833 0.33898 0.34078 0.34096 0.34121 Eigenvalues --- 0.34227 0.34281 0.34489 0.34524 0.34989 Eigenvalues --- 0.35246 0.37407 0.40920 0.52559 0.57096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.26830685D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50545 -0.39641 -0.28981 0.18941 -0.00864 Iteration 1 RMS(Cart)= 0.00025896 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 0.00001 0.00003 -0.00002 0.00002 2.05649 R2 2.06030 0.00001 0.00003 -0.00001 0.00003 2.06033 R3 2.05469 0.00001 0.00004 -0.00001 0.00003 2.05472 R4 2.86653 0.00000 -0.00001 -0.00003 -0.00003 2.86650 R5 2.88910 -0.00001 0.00001 -0.00007 -0.00006 2.88904 R6 2.86722 0.00000 0.00001 -0.00003 -0.00002 2.86720 R7 2.81506 0.00004 0.00018 0.00012 0.00030 2.81536 R8 2.06455 0.00001 0.00003 -0.00001 0.00002 2.06457 R9 2.06835 0.00001 0.00004 -0.00002 0.00003 2.06837 R10 2.88640 0.00000 0.00002 -0.00004 -0.00002 2.88638 R11 2.06110 0.00001 0.00003 -0.00002 0.00002 2.06112 R12 2.87425 0.00001 0.00002 0.00001 0.00003 2.87428 R13 2.68431 0.00001 0.00002 0.00003 0.00005 2.68437 R14 2.05990 0.00001 0.00003 -0.00001 0.00003 2.05993 R15 2.05736 0.00001 0.00002 -0.00001 0.00001 2.05737 R16 2.06556 0.00001 0.00003 -0.00002 0.00001 2.06558 R17 2.05630 0.00001 0.00004 -0.00002 0.00002 2.05633 R18 2.05772 0.00001 0.00004 -0.00001 0.00003 2.05775 R19 2.06037 0.00001 0.00002 -0.00001 0.00001 2.06038 R20 2.44915 -0.00010 -0.00015 -0.00006 -0.00021 2.44895 R21 1.81228 0.00002 0.00004 -0.00001 0.00003 1.81231 A1 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A2 1.90654 0.00000 -0.00002 -0.00001 -0.00002 1.90652 A3 1.92122 0.00000 0.00003 -0.00003 0.00000 1.92122 A4 1.90061 -0.00001 -0.00005 -0.00002 -0.00007 1.90054 A5 1.93074 0.00001 0.00002 0.00004 0.00005 1.93080 A6 1.90705 0.00000 0.00002 0.00002 0.00004 1.90709 A7 1.98817 0.00000 0.00009 0.00004 0.00013 1.98830 A8 1.95682 0.00000 0.00002 0.00005 0.00007 1.95689 A9 1.88154 0.00000 -0.00007 -0.00004 -0.00010 1.88144 A10 1.97653 0.00000 0.00000 0.00003 0.00003 1.97656 A11 1.76387 0.00000 -0.00002 -0.00006 -0.00007 1.76380 A12 1.88098 0.00000 -0.00004 -0.00005 -0.00009 1.88089 A13 1.87555 0.00000 -0.00003 0.00002 -0.00001 1.87554 A14 1.90235 0.00001 0.00002 0.00001 0.00003 1.90238 A15 2.03522 -0.00001 -0.00001 -0.00002 -0.00003 2.03519 A16 1.85927 0.00000 -0.00004 0.00001 -0.00004 1.85924 A17 1.87814 0.00001 0.00004 0.00005 0.00009 1.87823 A18 1.90533 0.00000 0.00002 -0.00006 -0.00004 1.90530 A19 1.90344 0.00000 0.00009 -0.00008 0.00001 1.90345 A20 1.93536 0.00000 0.00002 0.00000 0.00001 1.93538 A21 1.96830 0.00000 -0.00003 0.00000 -0.00003 1.96827 A22 1.89631 0.00000 0.00003 -0.00006 -0.00003 1.89628 A23 1.81898 0.00000 -0.00007 0.00006 -0.00001 1.81897 A24 1.93650 0.00001 -0.00003 0.00007 0.00004 1.93654 A25 1.93935 0.00000 -0.00001 0.00003 0.00003 1.93938 A26 1.92186 0.00000 -0.00004 0.00001 -0.00003 1.92183 A27 1.92984 0.00000 0.00006 -0.00003 0.00002 1.92986 A28 1.89693 0.00000 -0.00001 0.00000 -0.00001 1.89692 A29 1.88202 0.00000 0.00000 -0.00001 -0.00001 1.88201 A30 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A31 1.91442 0.00000 0.00007 -0.00002 0.00005 1.91447 A32 1.91520 0.00000 -0.00001 0.00001 0.00001 1.91520 A33 1.93978 0.00001 0.00002 0.00003 0.00004 1.93983 A34 1.89302 0.00000 -0.00006 -0.00001 -0.00007 1.89295 A35 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A36 1.90080 0.00000 -0.00002 -0.00001 -0.00003 1.90077 A37 1.98189 -0.00002 0.00000 -0.00004 -0.00004 1.98185 A38 1.89456 0.00001 0.00001 0.00005 0.00006 1.89462 D1 3.01614 0.00000 -0.00020 -0.00016 -0.00036 3.01579 D2 -0.99355 0.00000 -0.00011 -0.00003 -0.00014 -0.99369 D3 1.07400 0.00000 -0.00019 -0.00009 -0.00027 1.07373 D4 0.91883 0.00000 -0.00023 -0.00016 -0.00039 0.91844 D5 -3.09087 0.00000 -0.00014 -0.00003 -0.00017 -3.09104 D6 -1.02331 0.00000 -0.00022 -0.00009 -0.00031 -1.02362 D7 -1.17339 0.00000 -0.00019 -0.00017 -0.00036 -1.17375 D8 1.10010 0.00000 -0.00010 -0.00004 -0.00014 1.09996 D9 -3.11553 0.00000 -0.00018 -0.00010 -0.00028 -3.11581 D10 -2.77336 0.00000 -0.00012 0.00010 -0.00002 -2.77337 D11 -0.76503 0.00000 -0.00017 0.00012 -0.00006 -0.76509 D12 1.40118 0.00000 -0.00014 0.00004 -0.00011 1.40107 D13 1.24616 0.00000 -0.00022 -0.00004 -0.00026 1.24590 D14 -3.02870 0.00000 -0.00028 -0.00002 -0.00030 -3.02900 D15 -0.86249 0.00000 -0.00025 -0.00010 -0.00035 -0.86284 D16 -0.76082 0.00000 -0.00016 0.00004 -0.00013 -0.76095 D17 1.24750 0.00000 -0.00022 0.00006 -0.00016 1.24734 D18 -2.86947 0.00000 -0.00019 -0.00003 -0.00022 -2.86969 D19 1.06348 -0.00001 -0.00011 0.00001 -0.00010 1.06338 D20 -1.01445 0.00000 -0.00008 0.00004 -0.00004 -1.01449 D21 -3.11789 0.00000 -0.00005 0.00002 -0.00003 -3.11793 D22 -2.94025 0.00000 0.00003 0.00014 0.00017 -2.94008 D23 1.26501 0.00000 0.00006 0.00017 0.00023 1.26523 D24 -0.83844 0.00000 0.00009 0.00015 0.00024 -0.83820 D25 -1.00441 0.00000 -0.00001 0.00006 0.00005 -1.00436 D26 -3.08234 0.00000 0.00002 0.00008 0.00010 -3.08223 D27 1.09740 0.00000 0.00004 0.00007 0.00011 1.09752 D28 -1.02759 0.00000 0.00006 -0.00009 -0.00002 -1.02761 D29 -3.11807 0.00000 0.00000 -0.00009 -0.00009 -3.11816 D30 1.08797 0.00000 0.00002 -0.00007 -0.00005 1.08791 D31 1.00205 0.00000 -0.00032 0.00016 -0.00016 1.00189 D32 3.08952 0.00000 -0.00021 0.00003 -0.00018 3.08934 D33 -1.00983 0.00000 -0.00027 0.00013 -0.00014 -1.00997 D34 -1.10523 0.00000 -0.00031 0.00011 -0.00019 -1.10542 D35 0.98224 0.00000 -0.00020 -0.00001 -0.00021 0.98203 D36 -3.11711 0.00000 -0.00026 0.00009 -0.00017 -3.11728 D37 -3.11645 0.00000 -0.00029 0.00011 -0.00018 -3.11663 D38 -1.02898 0.00000 -0.00019 -0.00001 -0.00020 -1.02918 D39 1.15486 0.00000 -0.00024 0.00008 -0.00016 1.15470 D40 -1.03955 0.00000 -0.00011 0.00009 -0.00002 -1.03957 D41 3.14091 0.00000 -0.00006 0.00006 0.00000 3.14090 D42 1.04974 0.00000 -0.00008 0.00008 0.00000 1.04974 D43 1.05218 0.00000 0.00003 -0.00005 -0.00002 1.05217 D44 -1.05055 0.00000 0.00008 -0.00008 0.00000 -1.05055 D45 3.14147 0.00000 0.00006 -0.00006 0.00000 3.14148 D46 3.04200 0.00000 -0.00005 0.00004 -0.00002 3.04198 D47 0.93927 0.00000 -0.00001 0.00001 0.00000 0.93926 D48 -1.15190 0.00000 -0.00003 0.00003 0.00000 -1.15190 D49 -1.16251 0.00000 0.00060 -0.00003 0.00057 -1.16193 D50 3.05861 0.00000 0.00055 0.00003 0.00058 3.05919 D51 1.02071 0.00000 0.00057 0.00003 0.00060 1.02131 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.483437D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5288 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0945 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5274 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.521 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4205 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.093 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0903 -DE/DX = 0.0 ! ! R20 R(19,20) 1.296 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7127 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.2366 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0777 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.897 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6234 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.266 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.914 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1178 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8045 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.247 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.0625 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.7725 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4611 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9968 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6097 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5284 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6095 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1676 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0591 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8881 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.7754 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.6506 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.2199 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.9531 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1168 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1145 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5715 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6862 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8319 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4373 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6882 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.7327 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1414 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4623 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8566 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.908 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.554 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.5505 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 172.8123 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -56.9263 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 61.5359 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 52.645 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -177.0936 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -58.6313 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -67.2304 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 63.031 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -178.5067 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -158.9016 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -43.8332 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 80.2814 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 71.3999 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -173.5317 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -49.417 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -43.5917 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 71.4767 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -164.4087 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.933 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.1236 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -178.6421 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.4639 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.4795 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.039 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -57.5483 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -176.6049 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 62.8766 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.8764 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.6522 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.3359 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.4135 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 177.0166 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -57.8588 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -63.3247 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.2784 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.5971 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.5593 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -58.9561 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 66.1684 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.5618 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.9607 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.1457 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.2856 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1919 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9932 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.2935 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.816 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.9989 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.6069 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 175.2454 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 58.4823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023951 1.776958 -0.435838 2 6 0 -1.035060 1.390015 -0.673826 3 1 0 -0.963817 1.252092 -1.752982 4 1 0 -0.283493 2.110576 -0.360537 5 6 0 -0.801744 0.077067 0.049169 6 6 0 0.490389 -0.632511 -0.356128 7 1 0 0.381703 -1.687203 -0.092698 8 1 0 0.592338 -0.592476 -1.445156 9 6 0 1.779800 -0.126036 0.287228 10 1 0 1.685901 -0.190757 1.371936 11 6 0 2.970012 -0.966584 -0.148980 12 1 0 2.836503 -2.011567 0.131026 13 1 0 3.881517 -0.594630 0.315877 14 1 0 3.093183 -0.923959 -1.234231 15 6 0 -0.962980 0.215668 1.551465 16 1 0 -1.976570 0.536513 1.783330 17 1 0 -0.269215 0.965721 1.928036 18 1 0 -0.768646 -0.730710 2.056793 19 8 0 -1.823963 -0.894764 -0.430115 20 8 0 -3.043518 -0.506532 -0.225976 21 8 0 2.013472 1.252903 0.038878 22 1 0 2.180612 1.370110 -0.898162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.770378 1.090264 0.000000 4 H 1.773744 1.087296 1.771649 0.000000 5 C 2.149105 1.516902 2.157475 2.138131 0.000000 6 C 3.483360 2.553143 2.760008 2.850165 1.528847 7 H 4.231469 3.437179 3.634065 3.864887 2.129160 8 H 3.671227 2.678366 2.432860 3.041376 2.150525 9 C 4.314248 3.338484 3.686344 3.111143 2.600440 10 H 4.571974 3.753347 4.343723 3.489428 2.830162 11 C 5.705171 4.676497 4.792740 4.483187 3.918496 12 H 6.188560 5.216086 5.351952 5.193080 4.195942 13 H 6.408124 5.393612 5.582815 5.012283 4.738695 14 H 5.841014 4.765598 4.632877 4.623168 4.221329 15 C 2.740922 2.517182 3.463169 2.776352 1.517267 16 H 2.542764 2.766319 3.747428 3.152832 2.144439 17 H 3.053703 2.745220 3.756910 2.558997 2.145561 18 H 3.751986 3.467669 4.299300 3.761883 2.164290 19 O 2.679202 2.429398 2.664360 3.377863 1.489665 20 O 2.509558 2.798457 3.122444 3.805929 2.332776 21 O 4.098875 3.133735 3.474912 2.484187 3.050924 22 H 4.249426 3.223549 3.260687 2.628525 3.385829 6 7 8 9 10 6 C 0.000000 7 H 1.092513 0.000000 8 H 1.094522 1.752694 0.000000 9 C 1.527418 2.129850 2.151462 0.000000 10 H 2.147231 2.466868 3.048486 1.090687 0.000000 11 C 2.510586 2.687341 2.733745 1.520987 2.136360 12 H 2.764664 2.486223 3.087790 2.167083 2.485779 13 H 3.457278 3.689085 3.730943 2.153512 2.469636 14 H 2.762344 3.039369 2.531521 2.162520 3.051252 15 C 2.543737 2.851730 3.471577 3.039391 2.685886 16 H 3.468397 3.745109 4.277501 4.097268 3.756575 17 H 2.889420 3.397803 3.814273 2.843000 2.338625 18 H 2.723417 2.618872 3.759658 3.160944 2.604876 19 O 2.330338 2.367863 2.638218 3.754016 4.007763 20 O 3.538546 3.625450 3.835783 4.865444 5.002044 21 O 2.455727 3.365146 2.761775 1.420476 1.992109 22 H 2.676032 3.637583 2.583324 1.950450 2.798999 11 12 13 14 15 11 C 0.000000 12 H 1.090054 0.000000 13 H 1.088707 1.770293 0.000000 14 H 1.093050 1.764285 1.769961 0.000000 15 C 4.444959 4.627558 5.064821 5.050872 0.000000 16 H 5.519220 5.691089 6.144109 6.077914 1.088148 17 H 4.305855 4.662508 4.718297 4.987639 1.088897 18 H 4.347255 4.283255 4.967224 5.077588 1.090300 19 O 4.802748 4.825150 5.761865 4.982547 2.429199 20 O 6.031593 6.080068 6.946759 6.232970 2.830107 21 O 2.424125 3.367883 2.641911 2.743230 3.496147 22 H 2.577706 3.595159 2.868305 2.491683 4.149166 16 17 18 19 20 16 H 0.000000 17 H 1.766414 0.000000 18 H 1.771925 1.773101 0.000000 19 O 2.640299 3.382236 2.706533 0.000000 20 O 2.502725 3.808419 3.230531 1.296036 0.000000 21 O 4.413248 2.976920 3.968234 4.422481 5.360868 22 H 5.016716 3.761992 4.673685 4.624429 5.591525 21 22 21 O 0.000000 22 H 0.959020 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032306 1.761617 -0.486026 2 6 0 -1.043638 1.370177 -0.717500 3 1 0 -0.976949 1.201963 -1.792642 4 1 0 -0.292272 2.100878 -0.428124 5 6 0 -0.804148 0.078677 0.041224 6 6 0 0.487721 -0.639361 -0.349759 7 1 0 0.382569 -1.686413 -0.056147 8 1 0 0.584676 -0.629903 -1.439937 9 6 0 1.778887 -0.112206 0.273141 10 1 0 1.690017 -0.146445 1.359662 11 6 0 2.968989 -0.962248 -0.144576 12 1 0 2.839067 -1.999179 0.165444 13 1 0 3.881748 -0.575396 0.305423 14 1 0 3.087177 -0.950050 -1.231149 15 6 0 -0.958926 0.259337 1.539725 16 1 0 -1.972172 0.584481 1.767058 17 1 0 -0.265143 1.021184 1.891788 18 1 0 -0.760214 -0.671974 2.070693 19 8 0 -1.826351 -0.908451 -0.405745 20 8 0 -3.045835 -0.517162 -0.207091 21 8 0 2.008370 1.259651 -0.015128 22 1 0 2.171027 1.350682 -0.955859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0651536 0.9067195 0.8438578 ********************************************************************** 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 -- -19.36367 -19.31454 -19.26357 -10.36203 -10.35175 Alpha occ. eigenvalues -- -10.29724 -10.28668 -10.28318 -10.27843 -1.30026 Alpha occ. eigenvalues -- -1.14092 -0.99124 -0.89548 -0.86654 -0.80350 Alpha occ. eigenvalues -- -0.80003 -0.72083 -0.67029 -0.60427 -0.59826 Alpha occ. eigenvalues -- -0.59585 -0.57998 -0.55402 -0.52938 -0.52688 Alpha occ. eigenvalues -- -0.52064 -0.48688 -0.48253 -0.47630 -0.46750 Alpha occ. eigenvalues -- -0.45717 -0.43754 -0.42785 -0.41531 -0.37382 Alpha occ. eigenvalues -- -0.35722 -0.35652 Alpha virt. eigenvalues -- 0.02582 0.03422 0.03722 0.04171 0.05085 Alpha virt. eigenvalues -- 0.05303 0.05681 0.05925 0.06597 0.07456 Alpha virt. eigenvalues -- 0.07760 0.08114 0.09491 0.10256 0.10342 Alpha virt. eigenvalues -- 0.10998 0.11347 0.11500 0.11953 0.12331 Alpha virt. eigenvalues -- 0.13063 0.13482 0.13647 0.14082 0.14319 Alpha virt. eigenvalues -- 0.14600 0.15054 0.15550 0.15895 0.16924 Alpha virt. eigenvalues -- 0.17105 0.17739 0.18310 0.18786 0.19127 Alpha virt. eigenvalues -- 0.19411 0.19688 0.20741 0.21061 0.21488 Alpha virt. eigenvalues -- 0.22084 0.22474 0.23060 0.23593 0.23727 Alpha virt. eigenvalues -- 0.24364 0.25135 0.25337 0.25709 0.26028 Alpha virt. eigenvalues -- 0.26500 0.27152 0.27772 0.28159 0.28926 Alpha virt. eigenvalues -- 0.29214 0.30029 0.30049 0.30690 0.30928 Alpha virt. eigenvalues -- 0.31463 0.31864 0.31980 0.32808 0.33596 Alpha virt. eigenvalues -- 0.33853 0.34133 0.34852 0.35224 0.35433 Alpha virt. eigenvalues -- 0.35858 0.36528 0.36948 0.37735 0.38193 Alpha virt. eigenvalues -- 0.38289 0.38717 0.39139 0.39490 0.40259 Alpha virt. eigenvalues -- 0.40608 0.41008 0.41267 0.41730 0.42104 Alpha virt. eigenvalues -- 0.42311 0.43153 0.43511 0.43734 0.44134 Alpha virt. eigenvalues -- 0.44280 0.44812 0.45359 0.46085 0.46576 Alpha virt. eigenvalues -- 0.46801 0.47771 0.47938 0.48143 0.48484 Alpha virt. eigenvalues -- 0.48783 0.49405 0.50173 0.50480 0.51044 Alpha virt. eigenvalues -- 0.51600 0.52158 0.52852 0.53081 0.53455 Alpha virt. eigenvalues -- 0.53888 0.54240 0.55115 0.55618 0.56113 Alpha virt. eigenvalues -- 0.56554 0.56752 0.57661 0.57903 0.59349 Alpha virt. eigenvalues -- 0.59663 0.60172 0.60618 0.60988 0.61508 Alpha virt. eigenvalues -- 0.62909 0.63024 0.63799 0.64003 0.64433 Alpha virt. eigenvalues -- 0.65346 0.66017 0.67232 0.67801 0.68138 Alpha virt. eigenvalues -- 0.68992 0.69557 0.70241 0.70473 0.71374 Alpha virt. eigenvalues -- 0.71684 0.72991 0.73279 0.73810 0.74193 Alpha virt. eigenvalues -- 0.75608 0.75861 0.76578 0.77041 0.77918 Alpha virt. eigenvalues -- 0.78051 0.79094 0.79839 0.80025 0.80424 Alpha virt. eigenvalues -- 0.81251 0.81520 0.82504 0.83605 0.84060 Alpha virt. eigenvalues -- 0.84202 0.85567 0.86407 0.86805 0.87153 Alpha virt. eigenvalues -- 0.87476 0.88324 0.88494 0.88879 0.89670 Alpha virt. eigenvalues -- 0.90218 0.90859 0.91253 0.91675 0.92497 Alpha virt. eigenvalues -- 0.93160 0.93283 0.93867 0.94376 0.95025 Alpha virt. eigenvalues -- 0.95537 0.96075 0.96616 0.96918 0.97252 Alpha virt. eigenvalues -- 0.98666 0.99512 1.00093 1.00380 1.01347 Alpha virt. eigenvalues -- 1.01448 1.02334 1.02987 1.03961 1.04115 Alpha virt. eigenvalues -- 1.04818 1.05492 1.05994 1.07334 1.07508 Alpha virt. eigenvalues -- 1.08220 1.09218 1.09379 1.09750 1.10518 Alpha virt. eigenvalues -- 1.11405 1.12092 1.12585 1.13231 1.13458 Alpha virt. eigenvalues -- 1.14159 1.15451 1.15968 1.16240 1.16649 Alpha virt. eigenvalues -- 1.17349 1.18246 1.19891 1.20223 1.20966 Alpha virt. eigenvalues -- 1.21584 1.22369 1.23163 1.23837 1.24393 Alpha virt. eigenvalues -- 1.24636 1.25779 1.26459 1.27424 1.27887 Alpha virt. eigenvalues -- 1.28685 1.29142 1.30670 1.31366 1.32169 Alpha virt. eigenvalues -- 1.33302 1.33593 1.33948 1.35219 1.35259 Alpha virt. eigenvalues -- 1.36934 1.37611 1.37909 1.38325 1.38739 Alpha virt. eigenvalues -- 1.39530 1.40908 1.41183 1.42039 1.42236 Alpha virt. eigenvalues -- 1.42998 1.43463 1.44287 1.45096 1.46579 Alpha virt. eigenvalues -- 1.46957 1.48228 1.48559 1.48748 1.50280 Alpha virt. eigenvalues -- 1.50849 1.51227 1.52610 1.53614 1.54797 Alpha virt. eigenvalues -- 1.55580 1.55839 1.56639 1.57272 1.57487 Alpha virt. eigenvalues -- 1.58572 1.58987 1.59249 1.60523 1.60624 Alpha virt. eigenvalues -- 1.60963 1.61527 1.62282 1.63113 1.63337 Alpha virt. eigenvalues -- 1.63645 1.64413 1.65262 1.66754 1.66974 Alpha virt. eigenvalues -- 1.67513 1.68240 1.68587 1.68893 1.69560 Alpha virt. eigenvalues -- 1.70729 1.71451 1.71573 1.73121 1.73275 Alpha virt. eigenvalues -- 1.74428 1.75167 1.75864 1.76535 1.77047 Alpha virt. eigenvalues -- 1.78070 1.78754 1.79567 1.80798 1.81031 Alpha virt. eigenvalues -- 1.81743 1.82434 1.83117 1.83753 1.84917 Alpha virt. eigenvalues -- 1.85884 1.86337 1.86905 1.88463 1.89176 Alpha virt. eigenvalues -- 1.89389 1.90451 1.91272 1.91846 1.92413 Alpha virt. eigenvalues -- 1.93511 1.94353 1.95371 1.96118 1.97609 Alpha virt. eigenvalues -- 1.98775 1.99884 2.00321 2.02026 2.02420 Alpha virt. eigenvalues -- 2.02768 2.03791 2.04513 2.05680 2.06057 Alpha virt. eigenvalues -- 2.06958 2.08584 2.08937 2.10456 2.10879 Alpha virt. eigenvalues -- 2.11476 2.11937 2.12480 2.15253 2.15772 Alpha virt. eigenvalues -- 2.16295 2.18269 2.19637 2.20007 2.21300 Alpha virt. eigenvalues -- 2.21651 2.22053 2.22740 2.23808 2.24898 Alpha virt. eigenvalues -- 2.25679 2.26107 2.27359 2.28980 2.29673 Alpha virt. eigenvalues -- 2.29851 2.31484 2.32540 2.33916 2.34398 Alpha virt. eigenvalues -- 2.36653 2.37091 2.37422 2.40126 2.40749 Alpha virt. eigenvalues -- 2.41643 2.44214 2.44543 2.46533 2.48364 Alpha virt. eigenvalues -- 2.49005 2.52333 2.53052 2.54143 2.55107 Alpha virt. eigenvalues -- 2.57035 2.58481 2.59875 2.60604 2.62468 Alpha virt. eigenvalues -- 2.64873 2.67486 2.69419 2.70162 2.70924 Alpha virt. eigenvalues -- 2.72476 2.74097 2.76110 2.78505 2.79725 Alpha virt. eigenvalues -- 2.81616 2.83993 2.84360 2.89693 2.90634 Alpha virt. eigenvalues -- 2.93319 2.94182 2.96796 2.98400 3.01137 Alpha virt. eigenvalues -- 3.02398 3.03043 3.04746 3.05914 3.08960 Alpha virt. eigenvalues -- 3.13569 3.14374 3.16780 3.18361 3.21818 Alpha virt. eigenvalues -- 3.23515 3.24813 3.27620 3.28644 3.29598 Alpha virt. eigenvalues -- 3.31905 3.32207 3.34703 3.34968 3.35884 Alpha virt. eigenvalues -- 3.37111 3.38629 3.41903 3.43268 3.43515 Alpha virt. eigenvalues -- 3.44907 3.46768 3.46903 3.49205 3.50104 Alpha virt. eigenvalues -- 3.51633 3.51671 3.53704 3.54705 3.55268 Alpha virt. eigenvalues -- 3.56144 3.57654 3.57799 3.58442 3.59991 Alpha virt. eigenvalues -- 3.60108 3.60669 3.63304 3.63858 3.64762 Alpha virt. eigenvalues -- 3.65344 3.67539 3.67544 3.68208 3.69092 Alpha virt. eigenvalues -- 3.71105 3.72392 3.72928 3.74370 3.75369 Alpha virt. eigenvalues -- 3.76520 3.76686 3.77949 3.79140 3.80108 Alpha virt. eigenvalues -- 3.81251 3.82411 3.83500 3.84579 3.85755 Alpha virt. eigenvalues -- 3.87396 3.88082 3.89935 3.91349 3.92320 Alpha virt. eigenvalues -- 3.92615 3.93704 3.94836 3.95209 3.97569 Alpha virt. eigenvalues -- 3.98742 3.99489 4.00134 4.00755 4.02328 Alpha virt. eigenvalues -- 4.03832 4.04465 4.05323 4.07589 4.08081 Alpha virt. eigenvalues -- 4.08577 4.09857 4.10310 4.11529 4.12679 Alpha virt. eigenvalues -- 4.15081 4.16550 4.18347 4.19007 4.20574 Alpha virt. eigenvalues -- 4.21797 4.23319 4.24788 4.24967 4.27124 Alpha virt. eigenvalues -- 4.30010 4.31430 4.31669 4.35058 4.37605 Alpha virt. eigenvalues -- 4.38589 4.39472 4.39732 4.40971 4.41777 Alpha virt. eigenvalues -- 4.43922 4.45322 4.47026 4.48892 4.50265 Alpha virt. eigenvalues -- 4.51582 4.51877 4.53716 4.54032 4.54663 Alpha virt. eigenvalues -- 4.57032 4.57412 4.59306 4.59875 4.62053 Alpha virt. eigenvalues -- 4.63667 4.65112 4.66709 4.68166 4.68583 Alpha virt. eigenvalues -- 4.69346 4.69733 4.71069 4.73011 4.73850 Alpha virt. eigenvalues -- 4.74338 4.77504 4.78680 4.79409 4.81105 Alpha virt. eigenvalues -- 4.83004 4.84005 4.84644 4.86016 4.89037 Alpha virt. eigenvalues -- 4.89200 4.91089 4.92225 4.93717 4.94447 Alpha virt. eigenvalues -- 4.95559 4.97914 4.98808 5.01485 5.03266 Alpha virt. eigenvalues -- 5.04714 5.05961 5.07449 5.08632 5.10950 Alpha virt. eigenvalues -- 5.11585 5.12396 5.13233 5.15449 5.17961 Alpha virt. eigenvalues -- 5.18029 5.19743 5.21011 5.22448 5.23121 Alpha virt. eigenvalues -- 5.24731 5.26508 5.27915 5.28549 5.29608 Alpha virt. eigenvalues -- 5.30276 5.32558 5.33353 5.37497 5.38420 Alpha virt. eigenvalues -- 5.39479 5.39952 5.42636 5.44427 5.47704 Alpha virt. eigenvalues -- 5.48290 5.49910 5.53168 5.53560 5.54664 Alpha virt. eigenvalues -- 5.55871 5.59715 5.60572 5.62741 5.64081 Alpha virt. eigenvalues -- 5.65389 5.70016 5.71890 5.78663 5.82178 Alpha virt. eigenvalues -- 5.83510 5.85160 5.88748 5.89400 5.91256 Alpha virt. eigenvalues -- 5.93228 5.93978 5.97076 5.98286 6.00758 Alpha virt. eigenvalues -- 6.01479 6.03034 6.05519 6.07441 6.10798 Alpha virt. eigenvalues -- 6.11186 6.14951 6.25903 6.29033 6.30369 Alpha virt. eigenvalues -- 6.34679 6.41206 6.43068 6.48226 6.50903 Alpha virt. eigenvalues -- 6.52305 6.54581 6.57515 6.61839 6.63929 Alpha virt. eigenvalues -- 6.65717 6.66483 6.67820 6.68743 6.70601 Alpha virt. eigenvalues -- 6.72342 6.76638 6.77941 6.81790 6.84895 Alpha virt. eigenvalues -- 6.86473 6.93605 6.98824 7.02624 7.06850 Alpha virt. eigenvalues -- 7.07640 7.16843 7.18872 7.20554 7.22514 Alpha virt. eigenvalues -- 7.28645 7.33224 7.36391 7.42554 7.52392 Alpha virt. eigenvalues -- 7.53238 7.61796 7.86007 7.90860 8.02151 Alpha virt. eigenvalues -- 8.28465 8.42188 13.77551 15.57952 16.65225 Alpha virt. eigenvalues -- 17.60390 17.78302 17.91344 17.97457 18.89306 Alpha virt. eigenvalues -- 19.92464 Beta occ. eigenvalues -- -19.35458 -19.29782 -19.26357 -10.36237 -10.35177 Beta occ. eigenvalues -- -10.29724 -10.28668 -10.28299 -10.27826 -1.27147 Beta occ. eigenvalues -- -1.14092 -0.97107 -0.88533 -0.85532 -0.80222 Beta occ. eigenvalues -- -0.79912 -0.71890 -0.66172 -0.60085 -0.58886 Beta occ. eigenvalues -- -0.58552 -0.54904 -0.54654 -0.52600 -0.52420 Beta occ. eigenvalues -- -0.50292 -0.48437 -0.47975 -0.46758 -0.46170 Beta occ. eigenvalues -- -0.45571 -0.43018 -0.42204 -0.41423 -0.37278 Beta occ. eigenvalues -- -0.33896 Beta virt. eigenvalues -- -0.02335 0.02584 0.03431 0.03744 0.04175 Beta virt. eigenvalues -- 0.05133 0.05327 0.05687 0.05945 0.06584 Beta virt. eigenvalues -- 0.07508 0.07773 0.08161 0.09542 0.10294 Beta virt. eigenvalues -- 0.10352 0.11018 0.11360 0.11505 0.11962 Beta virt. eigenvalues -- 0.12381 0.13098 0.13558 0.13744 0.14138 Beta virt. eigenvalues -- 0.14346 0.14616 0.15093 0.15634 0.15911 Beta virt. eigenvalues -- 0.16956 0.17210 0.17815 0.18324 0.18850 Beta virt. eigenvalues -- 0.19258 0.19499 0.19814 0.20920 0.21081 Beta virt. eigenvalues -- 0.21486 0.22126 0.22590 0.23069 0.23634 Beta virt. eigenvalues -- 0.24136 0.24648 0.25149 0.25517 0.25768 Beta virt. eigenvalues -- 0.26119 0.26594 0.27243 0.28071 0.28246 Beta virt. eigenvalues -- 0.29057 0.29302 0.30072 0.30245 0.30728 Beta virt. eigenvalues -- 0.30950 0.31625 0.31953 0.32076 0.32868 Beta virt. eigenvalues -- 0.33635 0.33894 0.34153 0.34955 0.35288 Beta virt. eigenvalues -- 0.35455 0.35862 0.36599 0.36957 0.37735 Beta virt. eigenvalues -- 0.38211 0.38326 0.38783 0.39172 0.39513 Beta virt. eigenvalues -- 0.40275 0.40655 0.41032 0.41279 0.41738 Beta virt. eigenvalues -- 0.42128 0.42359 0.43180 0.43550 0.43759 Beta virt. eigenvalues -- 0.44152 0.44332 0.44829 0.45380 0.46167 Beta virt. eigenvalues -- 0.46568 0.46840 0.47781 0.48007 0.48145 Beta virt. eigenvalues -- 0.48507 0.48820 0.49426 0.50198 0.50508 Beta virt. eigenvalues -- 0.51053 0.51616 0.52165 0.52877 0.53085 Beta virt. eigenvalues -- 0.53481 0.53906 0.54260 0.55131 0.55620 Beta virt. eigenvalues -- 0.56155 0.56605 0.56791 0.57664 0.57902 Beta virt. eigenvalues -- 0.59374 0.59690 0.60227 0.60656 0.61044 Beta virt. eigenvalues -- 0.61548 0.62948 0.63056 0.63831 0.64034 Beta virt. eigenvalues -- 0.64459 0.65386 0.66039 0.67298 0.67891 Beta virt. eigenvalues -- 0.68176 0.69061 0.69782 0.70385 0.70632 Beta virt. eigenvalues -- 0.71399 0.71712 0.73038 0.73304 0.73860 Beta virt. eigenvalues -- 0.74238 0.75699 0.75899 0.76601 0.77110 Beta virt. eigenvalues -- 0.78000 0.78092 0.79288 0.80017 0.80204 Beta virt. eigenvalues -- 0.80559 0.81489 0.81611 0.82517 0.83634 Beta virt. eigenvalues -- 0.84111 0.84258 0.85627 0.86522 0.86873 Beta virt. eigenvalues -- 0.87208 0.87537 0.88382 0.88535 0.88883 Beta virt. eigenvalues -- 0.89750 0.90251 0.90905 0.91325 0.91756 Beta virt. eigenvalues -- 0.92637 0.93260 0.93380 0.93936 0.94413 Beta virt. eigenvalues -- 0.95105 0.95649 0.96095 0.96650 0.96942 Beta virt. eigenvalues -- 0.97296 0.98698 0.99537 1.00141 1.00476 Beta virt. eigenvalues -- 1.01394 1.01532 1.02392 1.03081 1.04019 Beta virt. eigenvalues -- 1.04194 1.04831 1.05660 1.06072 1.07397 Beta virt. eigenvalues -- 1.07551 1.08254 1.09258 1.09498 1.09837 Beta virt. eigenvalues -- 1.10630 1.11450 1.12102 1.12624 1.13241 Beta virt. eigenvalues -- 1.13480 1.14187 1.15612 1.15985 1.16306 Beta virt. eigenvalues -- 1.16667 1.17393 1.18315 1.19920 1.20244 Beta virt. eigenvalues -- 1.21007 1.21694 1.22415 1.23175 1.23870 Beta virt. eigenvalues -- 1.24426 1.24683 1.25803 1.26487 1.27482 Beta virt. eigenvalues -- 1.27895 1.28729 1.29189 1.30694 1.31433 Beta virt. eigenvalues -- 1.32212 1.33339 1.33631 1.33984 1.35280 Beta virt. eigenvalues -- 1.35368 1.36944 1.37674 1.37944 1.38358 Beta virt. eigenvalues -- 1.38833 1.39560 1.40961 1.41225 1.42059 Beta virt. eigenvalues -- 1.42369 1.43218 1.43733 1.44312 1.45146 Beta virt. eigenvalues -- 1.46759 1.47038 1.48291 1.48591 1.48812 Beta virt. eigenvalues -- 1.50316 1.50948 1.51298 1.52668 1.53657 Beta virt. eigenvalues -- 1.54872 1.55745 1.55882 1.56673 1.57443 Beta virt. eigenvalues -- 1.57535 1.58630 1.59029 1.59315 1.60572 Beta virt. eigenvalues -- 1.60718 1.61070 1.61587 1.62405 1.63356 Beta virt. eigenvalues -- 1.63440 1.63684 1.64555 1.65345 1.66790 Beta virt. eigenvalues -- 1.67055 1.67575 1.68251 1.68599 1.68924 Beta virt. eigenvalues -- 1.69669 1.70844 1.71573 1.71674 1.73179 Beta virt. eigenvalues -- 1.73374 1.74458 1.75275 1.75907 1.76681 Beta virt. eigenvalues -- 1.77111 1.78144 1.78825 1.79631 1.80818 Beta virt. eigenvalues -- 1.81075 1.81804 1.82534 1.83243 1.83882 Beta virt. eigenvalues -- 1.84935 1.85937 1.86448 1.86957 1.88643 Beta virt. eigenvalues -- 1.89277 1.89437 1.90563 1.91431 1.91874 Beta virt. eigenvalues -- 1.92530 1.93613 1.94402 1.95462 1.96225 Beta virt. eigenvalues -- 1.97697 1.99019 2.00082 2.00461 2.02074 Beta virt. eigenvalues -- 2.02583 2.02971 2.03958 2.04543 2.05815 Beta virt. eigenvalues -- 2.06214 2.07102 2.08739 2.09209 2.10652 Beta virt. eigenvalues -- 2.11026 2.11560 2.12391 2.12620 2.15424 Beta virt. eigenvalues -- 2.16087 2.16861 2.18364 2.19990 2.21022 Beta virt. eigenvalues -- 2.21343 2.22171 2.22588 2.23264 2.24112 Beta virt. eigenvalues -- 2.25166 2.25912 2.26354 2.27638 2.29208 Beta virt. eigenvalues -- 2.29925 2.30188 2.31742 2.33091 2.34063 Beta virt. eigenvalues -- 2.34496 2.36760 2.37281 2.37601 2.40408 Beta virt. eigenvalues -- 2.40956 2.41932 2.44553 2.44712 2.46700 Beta virt. eigenvalues -- 2.48506 2.49205 2.52423 2.53430 2.54334 Beta virt. eigenvalues -- 2.55330 2.57372 2.58634 2.60122 2.60882 Beta virt. eigenvalues -- 2.63020 2.65329 2.67717 2.69614 2.70579 Beta virt. eigenvalues -- 2.71223 2.72718 2.74250 2.76422 2.78763 Beta virt. eigenvalues -- 2.79985 2.81750 2.84242 2.84411 2.89872 Beta virt. eigenvalues -- 2.90711 2.93495 2.94399 2.97068 2.98569 Beta virt. eigenvalues -- 3.01331 3.02736 3.03222 3.04944 3.06127 Beta virt. eigenvalues -- 3.09172 3.13723 3.14582 3.17106 3.18512 Beta virt. eigenvalues -- 3.22216 3.23595 3.25548 3.27732 3.29002 Beta virt. eigenvalues -- 3.29702 3.31960 3.32392 3.34853 3.35167 Beta virt. eigenvalues -- 3.36401 3.37226 3.38699 3.42075 3.43509 Beta virt. eigenvalues -- 3.43572 3.45010 3.46835 3.46993 3.49234 Beta virt. eigenvalues -- 3.50397 3.51669 3.51810 3.53849 3.54814 Beta virt. eigenvalues -- 3.55327 3.56171 3.57745 3.57848 3.58478 Beta virt. eigenvalues -- 3.60048 3.60200 3.60737 3.63325 3.63876 Beta virt. eigenvalues -- 3.64815 3.65434 3.67577 3.67595 3.68271 Beta virt. eigenvalues -- 3.69127 3.71146 3.72437 3.72990 3.74401 Beta virt. eigenvalues -- 3.75417 3.76609 3.76764 3.77967 3.79230 Beta virt. eigenvalues -- 3.80224 3.81279 3.82444 3.83561 3.84658 Beta virt. eigenvalues -- 3.85814 3.87438 3.88111 3.89972 3.91408 Beta virt. eigenvalues -- 3.92419 3.92651 3.93730 3.94914 3.95259 Beta virt. eigenvalues -- 3.97620 3.98806 3.99588 4.00166 4.00853 Beta virt. eigenvalues -- 4.02392 4.03855 4.04537 4.05387 4.07645 Beta virt. eigenvalues -- 4.08172 4.08650 4.09962 4.10381 4.11606 Beta virt. eigenvalues -- 4.12723 4.15109 4.16597 4.18501 4.19066 Beta virt. eigenvalues -- 4.20701 4.21856 4.23579 4.24818 4.25094 Beta virt. eigenvalues -- 4.27161 4.30072 4.31488 4.31719 4.35105 Beta virt. eigenvalues -- 4.37669 4.38765 4.39620 4.40023 4.41394 Beta virt. eigenvalues -- 4.42193 4.43950 4.45679 4.47173 4.48957 Beta virt. eigenvalues -- 4.50315 4.51721 4.51936 4.53739 4.54131 Beta virt. eigenvalues -- 4.54739 4.57140 4.58052 4.59391 4.59972 Beta virt. eigenvalues -- 4.62155 4.63785 4.65300 4.67778 4.68286 Beta virt. eigenvalues -- 4.68599 4.69763 4.70105 4.71224 4.73424 Beta virt. eigenvalues -- 4.73993 4.74746 4.77662 4.79118 4.79490 Beta virt. eigenvalues -- 4.81872 4.83033 4.84096 4.84912 4.86220 Beta virt. eigenvalues -- 4.89193 4.89454 4.91229 4.92666 4.93825 Beta virt. eigenvalues -- 4.94519 4.95652 4.98500 4.98879 5.01559 Beta virt. eigenvalues -- 5.03355 5.04883 5.06003 5.07522 5.08754 Beta virt. eigenvalues -- 5.10972 5.11656 5.12444 5.13305 5.15509 Beta virt. eigenvalues -- 5.18009 5.18163 5.19822 5.21095 5.22478 Beta virt. eigenvalues -- 5.23189 5.24767 5.26573 5.28041 5.28649 Beta virt. eigenvalues -- 5.29681 5.30301 5.32636 5.33433 5.37522 Beta virt. eigenvalues -- 5.38452 5.39490 5.39988 5.42680 5.44454 Beta virt. eigenvalues -- 5.47729 5.48326 5.50003 5.53215 5.53583 Beta virt. eigenvalues -- 5.54705 5.55948 5.59763 5.60605 5.62796 Beta virt. eigenvalues -- 5.64135 5.65483 5.70045 5.72085 5.79502 Beta virt. eigenvalues -- 5.82247 5.83620 5.85270 5.88797 5.89584 Beta virt. eigenvalues -- 5.91457 5.93430 5.94174 5.97128 5.98409 Beta virt. eigenvalues -- 6.01066 6.01819 6.04132 6.06513 6.08246 Beta virt. eigenvalues -- 6.11113 6.11336 6.15680 6.27929 6.31675 Beta virt. eigenvalues -- 6.33844 6.36473 6.41561 6.43467 6.48834 Beta virt. eigenvalues -- 6.51753 6.54357 6.55299 6.57679 6.63038 Beta virt. eigenvalues -- 6.64664 6.67538 6.68040 6.68351 6.69185 Beta virt. eigenvalues -- 6.70965 6.72615 6.77090 6.79130 6.85541 Beta virt. eigenvalues -- 6.87358 6.90647 6.95132 7.02654 7.03571 Beta virt. eigenvalues -- 7.07301 7.09419 7.16935 7.19168 7.22328 Beta virt. eigenvalues -- 7.26054 7.29722 7.33271 7.39283 7.44019 Beta virt. eigenvalues -- 7.52649 7.55830 7.62116 7.86925 7.91090 Beta virt. eigenvalues -- 8.03371 8.28471 8.43211 13.80357 15.59345 Beta virt. eigenvalues -- 16.65227 17.60396 17.78310 17.91345 17.97479 Beta virt. eigenvalues -- 18.89315 19.92492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402029 0.522665 0.014759 -0.019659 -0.112064 -0.012684 2 C 0.522665 7.013523 0.570728 0.260215 -0.573332 -0.213220 3 H 0.014759 0.570728 0.425014 -0.023096 -0.156989 -0.053786 4 H -0.019659 0.260215 -0.023096 0.366255 0.084346 0.005775 5 C -0.112064 -0.573332 -0.156989 0.084346 7.556394 -0.612403 6 C -0.012684 -0.213220 -0.053786 0.005775 -0.612403 6.667547 7 H -0.000137 0.037866 0.008595 0.001614 -0.118660 0.423751 8 H -0.009858 -0.158716 -0.054170 0.013934 -0.158678 0.377803 9 C 0.005752 0.002196 0.006514 -0.015965 0.061828 -0.029425 10 H -0.000183 -0.015836 -0.000647 0.002891 0.066924 -0.075298 11 C 0.000839 0.012022 -0.000322 -0.000755 -0.045543 0.058379 12 H 0.000107 0.002168 0.000027 0.000059 0.000287 -0.024857 13 H -0.000046 0.000604 0.000194 0.000299 0.000415 0.002739 14 H 0.000210 0.005518 0.000775 -0.000075 -0.002803 -0.011556 15 C -0.038783 -0.109376 -0.005396 -0.017891 -0.830507 -0.016089 16 H -0.020088 -0.090272 -0.008196 0.000945 -0.205695 0.034954 17 H -0.001665 -0.014205 -0.001445 0.001162 0.103421 0.002850 18 H 0.000809 0.018722 0.001639 -0.003229 -0.126472 -0.043725 19 O 0.005602 0.109909 0.034048 -0.004688 -0.480459 -0.023548 20 O 0.009093 0.060090 0.011374 -0.000906 -0.223529 -0.017102 21 O -0.003542 -0.028601 -0.007008 0.017477 -0.043745 0.008176 22 H 0.001960 0.008077 0.002231 -0.006035 0.015710 0.032401 7 8 9 10 11 12 1 H -0.000137 -0.009858 0.005752 -0.000183 0.000839 0.000107 2 C 0.037866 -0.158716 0.002196 -0.015836 0.012022 0.002168 3 H 0.008595 -0.054170 0.006514 -0.000647 -0.000322 0.000027 4 H 0.001614 0.013934 -0.015965 0.002891 -0.000755 0.000059 5 C -0.118660 -0.158678 0.061828 0.066924 -0.045543 0.000287 6 C 0.423751 0.377803 -0.029425 -0.075298 0.058379 -0.024857 7 H 0.643534 -0.164710 -0.014044 0.019052 0.010164 -0.003398 8 H -0.164710 0.845005 -0.056243 0.006957 -0.055148 -0.014617 9 C -0.014044 -0.056243 5.684368 0.408355 -0.392473 -0.001178 10 H 0.019052 0.006957 0.408355 0.532506 -0.174608 -0.008552 11 C 0.010164 -0.055148 -0.392473 -0.174608 6.553166 0.417341 12 H -0.003398 -0.014617 -0.001178 -0.008552 0.417341 0.357520 13 H 0.003891 -0.002000 -0.048292 -0.010171 0.459943 -0.007153 14 H 0.000898 -0.014117 -0.071264 -0.008509 0.423458 0.008846 15 C -0.083754 0.068875 -0.026048 -0.018115 -0.003520 0.003066 16 H -0.003268 0.009066 0.000472 0.008345 -0.001451 -0.000242 17 H 0.001090 0.008621 -0.012736 -0.023363 0.000008 0.000099 18 H -0.031576 0.006330 0.000099 -0.006878 0.003265 0.001798 19 O 0.024169 0.000539 -0.022325 -0.003646 0.002047 0.000722 20 O -0.003649 -0.004257 0.000343 -0.000661 -0.000128 -0.000037 21 O -0.008223 0.022939 -0.274924 -0.036201 0.029062 -0.000325 22 H 0.001654 -0.020880 -0.017701 -0.021211 0.039517 0.001002 13 14 15 16 17 18 1 H -0.000046 0.000210 -0.038783 -0.020088 -0.001665 0.000809 2 C 0.000604 0.005518 -0.109376 -0.090272 -0.014205 0.018722 3 H 0.000194 0.000775 -0.005396 -0.008196 -0.001445 0.001639 4 H 0.000299 -0.000075 -0.017891 0.000945 0.001162 -0.003229 5 C 0.000415 -0.002803 -0.830507 -0.205695 0.103421 -0.126472 6 C 0.002739 -0.011556 -0.016089 0.034954 0.002850 -0.043725 7 H 0.003891 0.000898 -0.083754 -0.003268 0.001090 -0.031576 8 H -0.002000 -0.014117 0.068875 0.009066 0.008621 0.006330 9 C -0.048292 -0.071264 -0.026048 0.000472 -0.012736 0.000099 10 H -0.010171 -0.008509 -0.018115 0.008345 -0.023363 -0.006878 11 C 0.459943 0.423458 -0.003520 -0.001451 0.000008 0.003265 12 H -0.007153 0.008846 0.003066 -0.000242 0.000099 0.001798 13 H 0.378503 -0.002768 -0.001304 0.000022 -0.000088 -0.000607 14 H -0.002768 0.378910 0.000327 -0.000286 -0.000257 0.000507 15 C -0.001304 0.000327 6.903885 0.590129 0.266687 0.474678 16 H 0.000022 -0.000286 0.590129 0.517874 -0.050420 -0.014764 17 H -0.000088 -0.000257 0.266687 -0.050420 0.431189 -0.018744 18 H -0.000607 0.000507 0.474678 -0.014764 -0.018744 0.424369 19 O 0.000088 0.000919 0.127887 0.022955 -0.005541 0.031305 20 O 0.000031 -0.000108 0.075613 -0.013470 0.001932 0.009452 21 O -0.022027 0.015406 0.007904 0.003159 0.005950 -0.000393 22 H 0.008442 0.008053 0.000615 -0.000410 -0.000241 0.000770 19 20 21 22 1 H 0.005602 0.009093 -0.003542 0.001960 2 C 0.109909 0.060090 -0.028601 0.008077 3 H 0.034048 0.011374 -0.007008 0.002231 4 H -0.004688 -0.000906 0.017477 -0.006035 5 C -0.480459 -0.223529 -0.043745 0.015710 6 C -0.023548 -0.017102 0.008176 0.032401 7 H 0.024169 -0.003649 -0.008223 0.001654 8 H 0.000539 -0.004257 0.022939 -0.020880 9 C -0.022325 0.000343 -0.274924 -0.017701 10 H -0.003646 -0.000661 -0.036201 -0.021211 11 C 0.002047 -0.000128 0.029062 0.039517 12 H 0.000722 -0.000037 -0.000325 0.001002 13 H 0.000088 0.000031 -0.022027 0.008442 14 H 0.000919 -0.000108 0.015406 0.008053 15 C 0.127887 0.075613 0.007904 0.000615 16 H 0.022955 -0.013470 0.003159 -0.000410 17 H -0.005541 0.001932 0.005950 -0.000241 18 H 0.031305 0.009452 -0.000393 0.000770 19 O 8.804412 -0.306679 0.000538 -0.000428 20 O -0.306679 8.846171 -0.000200 -0.000060 21 O 0.000538 -0.000200 8.877963 0.151416 22 H -0.000428 -0.000060 0.151416 0.696026 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005922 -0.012027 -0.001700 0.003961 0.005468 -0.001118 2 C -0.012027 -0.061618 -0.015371 0.017096 0.063382 -0.016729 3 H -0.001700 -0.015371 0.000152 0.001689 0.006966 0.002346 4 H 0.003961 0.017096 0.001689 -0.005419 -0.004367 -0.002432 5 C 0.005468 0.063382 0.006966 -0.004367 -0.107345 -0.034722 6 C -0.001118 -0.016729 0.002346 -0.002432 -0.034722 0.059810 7 H -0.000378 -0.004158 -0.000324 0.000474 -0.001225 -0.004919 8 H 0.001450 0.009424 0.003221 -0.003873 -0.040585 0.005705 9 C -0.000301 -0.002673 -0.000694 0.000639 -0.008754 -0.011976 10 H -0.000150 0.002049 -0.000067 0.000921 -0.007392 -0.002416 11 C 0.000035 0.000019 -0.000239 0.000165 0.004242 0.004756 12 H -0.000028 -0.000049 -0.000032 0.000073 -0.000325 -0.002590 13 H 0.000000 -0.000126 -0.000024 -0.000016 0.000102 0.000926 14 H -0.000008 -0.000101 0.000005 0.000001 0.000408 -0.000083 15 C 0.007617 0.042197 0.005061 -0.007171 0.078874 -0.004607 16 H 0.002093 0.012503 0.000858 -0.001110 0.018885 -0.002308 17 H -0.000793 -0.009827 -0.000300 -0.000178 -0.011169 0.000358 18 H 0.000368 0.002403 0.000075 -0.000244 0.000606 0.003320 19 O -0.002615 -0.032411 0.000468 -0.000276 0.020031 0.037375 20 O 0.000156 0.003252 -0.003861 0.001961 0.007908 -0.009488 21 O 0.000264 0.001834 0.000641 -0.001091 -0.001944 0.000102 22 H -0.000095 -0.000928 -0.000190 0.000315 0.000275 0.000503 7 8 9 10 11 12 1 H -0.000378 0.001450 -0.000301 -0.000150 0.000035 -0.000028 2 C -0.004158 0.009424 -0.002673 0.002049 0.000019 -0.000049 3 H -0.000324 0.003221 -0.000694 -0.000067 -0.000239 -0.000032 4 H 0.000474 -0.003873 0.000639 0.000921 0.000165 0.000073 5 C -0.001225 -0.040585 -0.008754 -0.007392 0.004242 -0.000325 6 C -0.004919 0.005705 -0.011976 -0.002416 0.004756 -0.002590 7 H 0.008202 -0.011880 0.002818 0.003393 -0.001049 0.002236 8 H -0.011880 0.044502 0.009374 -0.006278 -0.004335 -0.004522 9 C 0.002818 0.009374 0.002110 -0.003142 -0.002545 0.002273 10 H 0.003393 -0.006278 -0.003142 0.014039 0.000362 0.002503 11 C -0.001049 -0.004335 -0.002545 0.000362 0.001351 -0.000990 12 H 0.002236 -0.004522 0.002273 0.002503 -0.000990 0.002715 13 H -0.000265 0.000651 -0.000276 -0.000816 -0.000169 -0.000723 14 H -0.000231 -0.001017 0.000178 0.000674 0.000341 0.000291 15 C 0.006121 -0.009256 0.006318 -0.000455 -0.000814 -0.000162 16 H 0.000877 -0.001264 0.000410 -0.000093 0.000104 0.000066 17 H -0.001379 0.002909 -0.000499 -0.002752 -0.000385 -0.000300 18 H 0.000084 -0.001684 0.001490 0.002292 -0.000010 0.000126 19 O -0.000138 0.004692 0.002363 0.001466 -0.000216 0.000231 20 O 0.000841 -0.000166 0.000063 -0.000164 -0.000061 -0.000029 21 O -0.001174 0.003314 0.002264 -0.003453 -0.000511 -0.000777 22 H 0.000022 0.000572 -0.001195 0.000001 0.000036 0.000058 13 14 15 16 17 18 1 H 0.000000 -0.000008 0.007617 0.002093 -0.000793 0.000368 2 C -0.000126 -0.000101 0.042197 0.012503 -0.009827 0.002403 3 H -0.000024 0.000005 0.005061 0.000858 -0.000300 0.000075 4 H -0.000016 0.000001 -0.007171 -0.001110 -0.000178 -0.000244 5 C 0.000102 0.000408 0.078874 0.018885 -0.011169 0.000606 6 C 0.000926 -0.000083 -0.004607 -0.002308 0.000358 0.003320 7 H -0.000265 -0.000231 0.006121 0.000877 -0.001379 0.000084 8 H 0.000651 -0.001017 -0.009256 -0.001264 0.002909 -0.001684 9 C -0.000276 0.000178 0.006318 0.000410 -0.000499 0.001490 10 H -0.000816 0.000674 -0.000455 -0.000093 -0.002752 0.002292 11 C -0.000169 0.000341 -0.000814 0.000104 -0.000385 -0.000010 12 H -0.000723 0.000291 -0.000162 0.000066 -0.000300 0.000126 13 H 0.000743 -0.000485 0.000074 0.000000 0.000003 0.000033 14 H -0.000485 0.000611 -0.000245 0.000010 -0.000028 -0.000039 15 C 0.000074 -0.000245 -0.079880 -0.024272 0.021843 -0.008414 16 H 0.000000 0.000010 -0.024272 -0.015193 0.007013 0.001096 17 H 0.000003 -0.000028 0.021843 0.007013 -0.002307 -0.004063 18 H 0.000033 -0.000039 -0.008414 0.001096 -0.004063 0.004070 19 O -0.000006 -0.000009 -0.030064 -0.003769 -0.001805 0.004329 20 O -0.000004 -0.000027 -0.002643 0.000460 0.002557 -0.004607 21 O 0.000487 -0.000215 -0.002344 -0.000385 0.001501 -0.000461 22 H -0.000122 0.000050 0.000615 -0.000001 0.000059 0.000052 19 20 21 22 1 H -0.002615 0.000156 0.000264 -0.000095 2 C -0.032411 0.003252 0.001834 -0.000928 3 H 0.000468 -0.003861 0.000641 -0.000190 4 H -0.000276 0.001961 -0.001091 0.000315 5 C 0.020031 0.007908 -0.001944 0.000275 6 C 0.037375 -0.009488 0.000102 0.000503 7 H -0.000138 0.000841 -0.001174 0.000022 8 H 0.004692 -0.000166 0.003314 0.000572 9 C 0.002363 0.000063 0.002264 -0.001195 10 H 0.001466 -0.000164 -0.003453 0.000001 11 C -0.000216 -0.000061 -0.000511 0.000036 12 H 0.000231 -0.000029 -0.000777 0.000058 13 H -0.000006 -0.000004 0.000487 -0.000122 14 H -0.000009 -0.000027 -0.000215 0.000050 15 C -0.030064 -0.002643 -0.002344 0.000615 16 H -0.003769 0.000460 -0.000385 -0.000001 17 H -0.001805 0.002557 0.001501 0.000059 18 H 0.004329 -0.004607 -0.000461 0.000052 19 O 0.471422 -0.176579 0.000083 0.000022 20 O -0.176579 0.887220 -0.000044 -0.000025 21 O 0.000083 -0.000044 0.001197 0.000459 22 H 0.000022 -0.000025 0.000459 -0.000406 Mulliken charges and spin densities: 1 2 1 H 0.254882 -0.003722 2 C -1.420745 -0.001860 3 H 0.235157 -0.001319 4 H 0.337326 0.001119 5 C 1.801552 -0.010680 6 C -0.480683 0.021814 7 H 0.255142 -0.002051 8 H 0.353324 0.000953 9 C 0.812689 -0.001756 10 H 0.358849 0.000521 11 C -1.335262 0.000085 12 H 0.267316 0.000043 13 H 0.239286 -0.000013 14 H 0.267916 0.000081 15 C -1.368883 -0.001610 16 H 0.220642 -0.004019 17 H 0.305697 0.000458 18 H 0.272647 0.000820 19 O -0.317827 0.294592 20 O -0.443315 0.706719 21 O -0.714800 -0.000252 22 H 0.099090 0.000079 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.593381 -0.005782 5 C 1.801552 -0.010680 6 C 0.127784 0.020715 9 C 1.171538 -0.001235 11 C -0.560745 0.000196 15 C -0.569897 -0.004352 19 O -0.317827 0.294592 20 O -0.443315 0.706719 21 O -0.615710 -0.000173 Electronic spatial extent (au): = 1474.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8803 Y= 0.0423 Z= -0.3116 Tot= 2.8974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3601 YY= -57.7746 ZZ= -52.8574 XY= -5.6668 XZ= -3.8853 YZ= -2.9259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0294 YY= 0.5561 ZZ= 5.4733 XY= -5.6668 XZ= -3.8853 YZ= -2.9259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0469 YYY= -2.5874 ZZZ= -4.6333 XYY= -3.3774 XXY= 4.4230 XXZ= -1.8438 XZZ= 0.7364 YZZ= 2.4953 YYZ= -1.8121 XYZ= -3.3609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.2797 YYYY= -340.1062 ZZZZ= -246.6772 XXXY= -13.6701 XXXZ= -16.5559 YYYX= 12.7658 YYYZ= -7.0557 ZZZX= -0.0623 ZZZY= -2.2160 XXYY= -282.8528 XXZZ= -243.5039 YYZZ= -96.5382 XXYZ= -14.6845 YYXZ= -6.9915 ZZXY= 11.9550 N-N= 5.040845495561D+02 E-N=-2.088261489880D+03 KE= 4.593290179946D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00015 -0.68147 -0.24317 -0.22731 2 C(13) 0.00226 2.53703 0.90528 0.84626 3 H(1) -0.00023 -1.01172 -0.36101 -0.33747 4 H(1) -0.00043 -1.93195 -0.68937 -0.64443 5 C(13) -0.00931 -10.46853 -3.73543 -3.49192 6 C(13) -0.00101 -1.13868 -0.40631 -0.37982 7 H(1) -0.00019 -0.84386 -0.30111 -0.28148 8 H(1) -0.00002 -0.08888 -0.03171 -0.02965 9 C(13) -0.00078 -0.87277 -0.31143 -0.29113 10 H(1) 0.00007 0.30414 0.10853 0.10145 11 C(13) -0.00006 -0.07257 -0.02589 -0.02421 12 H(1) 0.00000 0.00827 0.00295 0.00276 13 H(1) -0.00002 -0.07605 -0.02714 -0.02537 14 H(1) 0.00000 -0.00401 -0.00143 -0.00134 15 C(13) 0.00294 3.30744 1.18018 1.10324 16 H(1) -0.00021 -0.94265 -0.33636 -0.31443 17 H(1) -0.00035 -1.58133 -0.56426 -0.52748 18 H(1) -0.00021 -0.94781 -0.33820 -0.31615 19 O(17) 0.03946 -23.91973 -8.53515 -7.97876 20 O(17) 0.04011 -24.31649 -8.67673 -8.11111 21 O(17) 0.00004 -0.02264 -0.00808 -0.00755 22 H(1) 0.00000 -0.00516 -0.00184 -0.00172 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004121 0.012753 -0.008632 2 Atom -0.004735 0.017463 -0.012728 3 Atom -0.001247 0.002033 -0.000785 4 Atom 0.000879 0.002638 -0.003516 5 Atom 0.007354 -0.001582 -0.005772 6 Atom 0.009475 -0.004741 -0.004734 7 Atom 0.009515 -0.004209 -0.005306 8 Atom 0.007076 -0.004284 -0.002792 9 Atom 0.002267 -0.001080 -0.001186 10 Atom 0.002449 -0.001425 -0.001024 11 Atom 0.001666 -0.000870 -0.000796 12 Atom 0.001575 -0.000749 -0.000826 13 Atom 0.001070 -0.000549 -0.000521 14 Atom 0.001530 -0.000783 -0.000747 15 Atom -0.005000 -0.009007 0.014006 16 Atom -0.003607 -0.002481 0.006089 17 Atom 0.000842 -0.000792 -0.000050 18 Atom -0.000484 -0.004816 0.005300 19 Atom -0.836228 -0.376110 1.212338 20 Atom -1.518004 -0.683752 2.201755 21 Atom 0.001726 -0.000449 -0.001277 22 Atom 0.001562 -0.000556 -0.001006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006524 -0.000931 -0.001096 2 Atom 0.001207 0.000767 -0.007345 3 Atom 0.005481 -0.004194 -0.005694 4 Atom 0.004482 0.000364 0.000007 5 Atom 0.009050 0.004099 0.002395 6 Atom 0.001343 0.000487 -0.001027 7 Atom -0.004943 0.001190 -0.000611 8 Atom 0.000506 -0.004087 -0.000182 9 Atom 0.000220 -0.000050 -0.000105 10 Atom 0.000547 0.001485 0.000212 11 Atom 0.000025 0.000128 -0.000027 12 Atom -0.000593 0.000210 -0.000052 13 Atom 0.000031 0.000147 -0.000008 14 Atom -0.000099 -0.000372 0.000001 15 Atom 0.001373 -0.000415 0.013121 16 Atom 0.003557 0.006281 0.010109 17 Atom 0.003382 0.003109 0.003011 18 Atom 0.000086 0.006884 -0.000134 19 Atom 0.027565 0.050162 -0.942709 20 Atom -0.014040 0.063195 -1.711183 21 Atom 0.001574 0.000229 0.000108 22 Atom 0.001147 -0.000345 -0.000145 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.706 -1.679 -1.570 0.2149 -0.0154 0.9765 1 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.9213 -0.3285 -0.2079 Bcc 0.0151 8.034 2.867 2.680 0.3240 0.9444 -0.0564 Baa -0.0145 -1.949 -0.696 -0.650 -0.1037 0.2263 0.9685 2 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 0.9937 -0.0175 0.1105 Bcc 0.0192 2.576 0.919 0.859 0.0420 0.9739 -0.2231 Baa -0.0053 -2.847 -1.016 -0.950 0.7079 -0.6784 -0.1965 3 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 0.4933 0.2758 0.8250 Bcc 0.0105 5.620 2.005 1.874 0.5055 0.6809 -0.5299 Baa -0.0036 -1.930 -0.689 -0.644 -0.2648 0.1887 0.9457 4 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.7251 -0.6076 0.3242 Bcc 0.0063 3.378 1.205 1.127 0.6358 0.7715 0.0241 Baa -0.0073 -0.973 -0.347 -0.325 -0.5624 0.7572 0.3322 5 C(13) Bbb -0.0069 -0.920 -0.328 -0.307 -0.0056 -0.4053 0.9142 Bcc 0.0141 1.894 0.676 0.632 0.8269 0.5123 0.2321 Baa -0.0059 -0.788 -0.281 -0.263 -0.0850 0.7223 0.6864 6 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.0429 -0.6856 0.7267 Bcc 0.0096 1.290 0.460 0.430 0.9955 0.0912 0.0273 Baa -0.0059 -3.147 -1.123 -1.050 0.2512 0.8801 0.4028 7 H(1) Bbb -0.0053 -2.837 -1.012 -0.946 -0.1938 -0.3620 0.9118 Bcc 0.0112 5.984 2.135 1.996 0.9483 -0.3071 0.0796 Baa -0.0043 -2.298 -0.820 -0.766 -0.0419 0.9991 0.0071 8 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 0.3387 0.0076 0.9409 Bcc 0.0086 4.573 1.632 1.525 0.9400 0.0418 -0.3387 Baa -0.0013 -0.168 -0.060 -0.056 -0.0218 0.5406 0.8410 9 C(13) Bbb -0.0010 -0.138 -0.049 -0.046 -0.0642 0.8387 -0.5408 Bcc 0.0023 0.306 0.109 0.102 0.9977 0.0658 -0.0164 Baa -0.0016 -0.839 -0.300 -0.280 -0.3274 -0.1322 0.9356 10 H(1) Bbb -0.0015 -0.800 -0.286 -0.267 -0.1664 0.9827 0.0807 Bcc 0.0031 1.640 0.585 0.547 0.9301 0.1293 0.3437 Baa -0.0009 -0.118 -0.042 -0.039 -0.0263 0.9399 0.3403 11 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.0453 -0.3412 0.9389 Bcc 0.0017 0.224 0.080 0.075 0.9986 0.0093 0.0515 Baa -0.0009 -0.476 -0.170 -0.159 0.2309 0.9724 0.0337 12 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 -0.0896 -0.0132 0.9959 Bcc 0.0017 0.926 0.330 0.309 0.9688 -0.2330 0.0841 Baa -0.0006 -0.296 -0.106 -0.099 -0.0577 0.8893 0.4537 13 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.0728 -0.4570 0.8865 Bcc 0.0011 0.578 0.206 0.193 0.9957 0.0182 0.0911 Baa -0.0008 -0.434 -0.155 -0.145 0.1574 0.4725 0.8672 14 H(1) Bbb -0.0008 -0.416 -0.148 -0.139 -0.0385 0.8804 -0.4727 Bcc 0.0016 0.850 0.303 0.284 0.9868 -0.0410 -0.1568 Baa -0.0152 -2.033 -0.725 -0.678 -0.1387 0.9024 -0.4080 15 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 0.9903 0.1232 -0.0641 Bcc 0.0200 2.677 0.955 0.893 0.0076 0.4130 0.9107 Baa -0.0093 -4.937 -1.762 -1.647 0.1507 0.7960 -0.5862 16 H(1) Bbb -0.0062 -3.332 -1.189 -1.112 0.9235 -0.3250 -0.2039 Bcc 0.0155 8.269 2.951 2.758 0.3528 0.5106 0.7841 Baa -0.0036 -1.947 -0.695 -0.649 -0.3654 0.8447 -0.3911 17 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.6789 0.0457 0.7329 Bcc 0.0064 3.410 1.217 1.137 0.6369 0.5333 0.5567 Baa -0.0051 -2.736 -0.976 -0.913 0.7531 -0.4245 -0.5026 18 H(1) Bbb -0.0047 -2.533 -0.904 -0.845 0.3557 0.9054 -0.2317 Bcc 0.0099 5.269 1.880 1.758 0.5535 -0.0043 0.8329 Baa -0.8731 63.175 22.543 21.073 0.7851 -0.5570 -0.2707 19 O(17) Bbb -0.7782 56.308 20.092 18.782 0.6192 0.7156 0.3233 Bcc 1.6513 -119.483 -42.635 -39.855 0.0136 -0.4214 0.9068 Baa -1.5233 110.223 39.330 36.767 0.9535 -0.2674 -0.1390 20 O(17) Bbb -1.4748 106.718 38.080 35.597 0.3010 0.8665 0.3981 Bcc 2.9981 -216.942 -77.410 -72.364 0.0140 -0.4215 0.9067 Baa -0.0013 0.094 0.034 0.031 -0.2419 0.3321 0.9117 21 O(17) Bbb -0.0013 0.092 0.033 0.031 -0.4006 0.8216 -0.4056 Bcc 0.0026 -0.186 -0.066 -0.062 0.8837 0.4634 0.0657 Baa -0.0011 -0.566 -0.202 -0.189 -0.4068 0.7948 -0.4504 22 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 -0.0845 0.4582 0.8848 Bcc 0.0021 1.125 0.402 0.375 0.9096 0.3980 -0.1193 --------------------------------------------------------------------------------- 1\1\GINC-NODE146\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.023951 1469,1.7769577983,-0.4358375768\C,-1.035059989,1.3900148532,-0.6738260 441\H,-0.9638172956,1.2520919178,-1.7529818966\H,-0.2834927245,2.11057 6195,-0.360536766\C,-0.8017435374,0.0770671155,0.0491692721\C,0.490389 0906,-0.6325109201,-0.3561277368\H,0.3817030615,-1.6872033175,-0.09269 75539\H,0.5923376707,-0.5924762434,-1.4451555351\C,1.7798001301,-0.126 036048,0.2872284105\H,1.6859010417,-0.1907565845,1.3719364018\C,2.9700 1163,-0.9665839753,-0.1489797916\H,2.8365029656,-2.0115674212,0.131025 68\H,3.8815165116,-0.5946296344,0.3158772288\H,3.0931828876,-0.9239594 183,-1.2342308977\C,-0.9629804472,0.2156677458,1.5514646797\H,-1.97656 9563,0.5365133009,1.7833296825\H,-0.2692152316,0.9657208413,1.92803643 98\H,-0.7686460317,-0.7307101208,2.0567927418\O,-1.8239630794,-0.89476 37711,-0.4301151708\O,-3.0435176222,-0.5065315868,-0.2259763102\O,2.01 34719931,1.252902912,0.0388782076\H,2.1806116859,1.3701103614,-0.89816 2465\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0504175\S2=0.754651\S 2-1=0.\S2A=0.750014\RMSD=7.729e-09\RMSF=2.239e-05\Dipole=1.1337746,0.0 175897,-0.1169614\Quadrupole=-4.4737619,0.5575706,3.9161913,-4.1084039 ,-3.0494388,-2.2869176\PG=C01 [X(C6H13O3)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 3 days 18 hours 27 minutes 55.4 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 16:41:25 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-r30.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.0239511469,1.7769577983,-0.4358375768 C,0,-1.035059989,1.3900148532,-0.6738260441 H,0,-0.9638172956,1.2520919178,-1.7529818966 H,0,-0.2834927245,2.110576195,-0.360536766 C,0,-0.8017435374,0.0770671155,0.0491692721 C,0,0.4903890906,-0.6325109201,-0.3561277368 H,0,0.3817030615,-1.6872033175,-0.0926975539 H,0,0.5923376707,-0.5924762434,-1.4451555351 C,0,1.7798001301,-0.126036048,0.2872284105 H,0,1.6859010417,-0.1907565845,1.3719364018 C,0,2.97001163,-0.9665839753,-0.1489797916 H,0,2.8365029656,-2.0115674212,0.13102568 H,0,3.8815165116,-0.5946296344,0.3158772288 H,0,3.0931828876,-0.9239594183,-1.2342308977 C,0,-0.9629804472,0.2156677458,1.5514646797 H,0,-1.976569563,0.5365133009,1.7833296825 H,0,-0.2692152316,0.9657208413,1.9280364398 H,0,-0.7686460317,-0.7307101208,2.0567927418 O,0,-1.8239630794,-0.8947637711,-0.4301151708 O,0,-3.0435176222,-0.5065315868,-0.2259763102 O,0,2.0134719931,1.252902912,0.0388782076 H,0,2.1806116859,1.3701103614,-0.898162465 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5169 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5288 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5173 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4897 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0945 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5274 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.521 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4205 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.093 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0903 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.296 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.959 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.7127 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.2366 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0777 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.897 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.6234 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.266 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.914 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.1178 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.8045 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.247 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 101.0625 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.7725 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.4611 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.9968 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.6097 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.5284 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 107.6095 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1676 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 109.0591 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.8881 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 112.7754 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.6506 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 104.2199 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 110.9531 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.1168 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.1145 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.5715 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6862 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.8319 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.4373 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.6882 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.7327 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 111.1414 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.4623 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.8566 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.908 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.554 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.5505 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 172.8123 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -56.9263 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) 61.5359 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 52.645 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) -177.0936 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) -58.6313 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -67.2304 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) 63.031 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) -178.5067 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -158.9016 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -43.8332 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 80.2814 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 71.3999 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) -173.5317 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -49.417 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) -43.5917 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 71.4767 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -164.4087 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 60.933 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -58.1236 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) -178.6421 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -168.4639 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 72.4795 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -48.039 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -57.5483 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -176.6049 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 62.8766 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -58.8764 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -178.6522 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 62.3359 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 57.4135 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) 177.0166 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) -57.8588 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -63.3247 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 56.2784 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.5971 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -178.5593 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -58.9561 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) 66.1684 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) -59.5618 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) 179.9607 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) 60.1457 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) 60.2856 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -60.1919 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 179.9932 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) 174.2935 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 53.816 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -65.9989 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -66.6069 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) 175.2454 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 58.4823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.023951 1.776958 -0.435838 2 6 0 -1.035060 1.390015 -0.673826 3 1 0 -0.963817 1.252092 -1.752982 4 1 0 -0.283493 2.110576 -0.360537 5 6 0 -0.801744 0.077067 0.049169 6 6 0 0.490389 -0.632511 -0.356128 7 1 0 0.381703 -1.687203 -0.092698 8 1 0 0.592338 -0.592476 -1.445156 9 6 0 1.779800 -0.126036 0.287228 10 1 0 1.685901 -0.190757 1.371936 11 6 0 2.970012 -0.966584 -0.148980 12 1 0 2.836503 -2.011567 0.131026 13 1 0 3.881517 -0.594630 0.315877 14 1 0 3.093183 -0.923959 -1.234231 15 6 0 -0.962980 0.215668 1.551465 16 1 0 -1.976570 0.536513 1.783330 17 1 0 -0.269215 0.965721 1.928036 18 1 0 -0.768646 -0.730710 2.056793 19 8 0 -1.823963 -0.894764 -0.430115 20 8 0 -3.043518 -0.506532 -0.225976 21 8 0 2.013472 1.252903 0.038878 22 1 0 2.180612 1.370110 -0.898162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088241 0.000000 3 H 1.770378 1.090264 0.000000 4 H 1.773744 1.087296 1.771649 0.000000 5 C 2.149105 1.516902 2.157475 2.138131 0.000000 6 C 3.483360 2.553143 2.760008 2.850165 1.528847 7 H 4.231469 3.437179 3.634065 3.864887 2.129160 8 H 3.671227 2.678366 2.432860 3.041376 2.150525 9 C 4.314248 3.338484 3.686344 3.111143 2.600440 10 H 4.571974 3.753347 4.343723 3.489428 2.830162 11 C 5.705171 4.676497 4.792740 4.483187 3.918496 12 H 6.188560 5.216086 5.351952 5.193080 4.195942 13 H 6.408124 5.393612 5.582815 5.012283 4.738695 14 H 5.841014 4.765598 4.632877 4.623168 4.221329 15 C 2.740922 2.517182 3.463169 2.776352 1.517267 16 H 2.542764 2.766319 3.747428 3.152832 2.144439 17 H 3.053703 2.745220 3.756910 2.558997 2.145561 18 H 3.751986 3.467669 4.299300 3.761883 2.164290 19 O 2.679202 2.429398 2.664360 3.377863 1.489665 20 O 2.509558 2.798457 3.122444 3.805929 2.332776 21 O 4.098875 3.133735 3.474912 2.484187 3.050924 22 H 4.249426 3.223549 3.260687 2.628525 3.385829 6 7 8 9 10 6 C 0.000000 7 H 1.092513 0.000000 8 H 1.094522 1.752694 0.000000 9 C 1.527418 2.129850 2.151462 0.000000 10 H 2.147231 2.466868 3.048486 1.090687 0.000000 11 C 2.510586 2.687341 2.733745 1.520987 2.136360 12 H 2.764664 2.486223 3.087790 2.167083 2.485779 13 H 3.457278 3.689085 3.730943 2.153512 2.469636 14 H 2.762344 3.039369 2.531521 2.162520 3.051252 15 C 2.543737 2.851730 3.471577 3.039391 2.685886 16 H 3.468397 3.745109 4.277501 4.097268 3.756575 17 H 2.889420 3.397803 3.814273 2.843000 2.338625 18 H 2.723417 2.618872 3.759658 3.160944 2.604876 19 O 2.330338 2.367863 2.638218 3.754016 4.007763 20 O 3.538546 3.625450 3.835783 4.865444 5.002044 21 O 2.455727 3.365146 2.761775 1.420476 1.992109 22 H 2.676032 3.637583 2.583324 1.950450 2.798999 11 12 13 14 15 11 C 0.000000 12 H 1.090054 0.000000 13 H 1.088707 1.770293 0.000000 14 H 1.093050 1.764285 1.769961 0.000000 15 C 4.444959 4.627558 5.064821 5.050872 0.000000 16 H 5.519220 5.691089 6.144109 6.077914 1.088148 17 H 4.305855 4.662508 4.718297 4.987639 1.088897 18 H 4.347255 4.283255 4.967224 5.077588 1.090300 19 O 4.802748 4.825150 5.761865 4.982547 2.429199 20 O 6.031593 6.080068 6.946759 6.232970 2.830107 21 O 2.424125 3.367883 2.641911 2.743230 3.496147 22 H 2.577706 3.595159 2.868305 2.491683 4.149166 16 17 18 19 20 16 H 0.000000 17 H 1.766414 0.000000 18 H 1.771925 1.773101 0.000000 19 O 2.640299 3.382236 2.706533 0.000000 20 O 2.502725 3.808419 3.230531 1.296036 0.000000 21 O 4.413248 2.976920 3.968234 4.422481 5.360868 22 H 5.016716 3.761992 4.673685 4.624429 5.591525 21 22 21 O 0.000000 22 H 0.959020 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.032306 1.761617 -0.486026 2 6 0 -1.043638 1.370177 -0.717500 3 1 0 -0.976949 1.201963 -1.792642 4 1 0 -0.292272 2.100878 -0.428124 5 6 0 -0.804148 0.078677 0.041224 6 6 0 0.487721 -0.639361 -0.349759 7 1 0 0.382569 -1.686413 -0.056147 8 1 0 0.584676 -0.629903 -1.439937 9 6 0 1.778887 -0.112206 0.273141 10 1 0 1.690017 -0.146445 1.359662 11 6 0 2.968989 -0.962248 -0.144576 12 1 0 2.839067 -1.999179 0.165444 13 1 0 3.881748 -0.575396 0.305423 14 1 0 3.087177 -0.950050 -1.231149 15 6 0 -0.958926 0.259337 1.539725 16 1 0 -1.972172 0.584481 1.767058 17 1 0 -0.265143 1.021184 1.891788 18 1 0 -0.760214 -0.671974 2.070693 19 8 0 -1.826351 -0.908451 -0.405745 20 8 0 -3.045835 -0.517162 -0.207091 21 8 0 2.008370 1.259651 -0.015128 22 1 0 2.171027 1.350682 -0.955859 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0651536 0.9067195 0.8438578 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 504.0998392540 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 = 504.0845495561 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-r30.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) = -462.050417537 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.11106689D+03 **** Warning!!: The largest beta MO coefficient is 0.11086142D+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= 7.10D+01 1.32D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 9.16D+00 3.63D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.57D-01 1.45D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 2.12D-02 1.90D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.94D-04 1.48D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.60D-06 1.25D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.65D-08 1.00D-05. 39 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-10 9.16D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.45D-12 8.93D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.80D-14 8.65D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.75D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 510 with 69 vectors. Isotropic polarizability for W= 0.000000 88.70 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 -- -19.36367 -19.31454 -19.26357 -10.36203 -10.35175 Alpha occ. eigenvalues -- -10.29724 -10.28668 -10.28319 -10.27843 -1.30026 Alpha occ. eigenvalues -- -1.14092 -0.99124 -0.89548 -0.86654 -0.80350 Alpha occ. eigenvalues -- -0.80003 -0.72083 -0.67029 -0.60427 -0.59826 Alpha occ. eigenvalues -- -0.59585 -0.57998 -0.55402 -0.52938 -0.52688 Alpha occ. eigenvalues -- -0.52064 -0.48688 -0.48253 -0.47630 -0.46750 Alpha occ. eigenvalues -- -0.45717 -0.43754 -0.42785 -0.41531 -0.37382 Alpha occ. eigenvalues -- -0.35722 -0.35652 Alpha virt. eigenvalues -- 0.02582 0.03422 0.03722 0.04171 0.05085 Alpha virt. eigenvalues -- 0.05303 0.05681 0.05925 0.06597 0.07456 Alpha virt. eigenvalues -- 0.07760 0.08114 0.09491 0.10256 0.10342 Alpha virt. eigenvalues -- 0.10998 0.11347 0.11500 0.11953 0.12331 Alpha virt. eigenvalues -- 0.13063 0.13482 0.13647 0.14082 0.14319 Alpha virt. eigenvalues -- 0.14600 0.15054 0.15550 0.15895 0.16924 Alpha virt. eigenvalues -- 0.17105 0.17739 0.18310 0.18786 0.19127 Alpha virt. eigenvalues -- 0.19411 0.19688 0.20741 0.21061 0.21488 Alpha virt. eigenvalues -- 0.22084 0.22474 0.23060 0.23593 0.23727 Alpha virt. eigenvalues -- 0.24364 0.25135 0.25337 0.25709 0.26028 Alpha virt. eigenvalues -- 0.26500 0.27152 0.27772 0.28159 0.28926 Alpha virt. eigenvalues -- 0.29214 0.30029 0.30049 0.30690 0.30928 Alpha virt. eigenvalues -- 0.31463 0.31864 0.31980 0.32808 0.33596 Alpha virt. eigenvalues -- 0.33853 0.34133 0.34852 0.35224 0.35433 Alpha virt. eigenvalues -- 0.35858 0.36528 0.36948 0.37735 0.38193 Alpha virt. eigenvalues -- 0.38289 0.38717 0.39139 0.39490 0.40259 Alpha virt. eigenvalues -- 0.40608 0.41008 0.41267 0.41730 0.42104 Alpha virt. eigenvalues -- 0.42311 0.43153 0.43511 0.43734 0.44134 Alpha virt. eigenvalues -- 0.44280 0.44812 0.45359 0.46085 0.46576 Alpha virt. eigenvalues -- 0.46801 0.47771 0.47938 0.48143 0.48484 Alpha virt. eigenvalues -- 0.48783 0.49405 0.50173 0.50480 0.51044 Alpha virt. eigenvalues -- 0.51600 0.52158 0.52852 0.53081 0.53455 Alpha virt. eigenvalues -- 0.53888 0.54240 0.55115 0.55618 0.56113 Alpha virt. eigenvalues -- 0.56554 0.56752 0.57661 0.57903 0.59349 Alpha virt. eigenvalues -- 0.59663 0.60172 0.60618 0.60988 0.61508 Alpha virt. eigenvalues -- 0.62909 0.63024 0.63799 0.64003 0.64433 Alpha virt. eigenvalues -- 0.65346 0.66017 0.67232 0.67801 0.68138 Alpha virt. eigenvalues -- 0.68992 0.69557 0.70241 0.70473 0.71374 Alpha virt. eigenvalues -- 0.71684 0.72991 0.73279 0.73810 0.74193 Alpha virt. eigenvalues -- 0.75608 0.75861 0.76578 0.77041 0.77918 Alpha virt. eigenvalues -- 0.78051 0.79094 0.79839 0.80025 0.80424 Alpha virt. eigenvalues -- 0.81251 0.81520 0.82504 0.83605 0.84060 Alpha virt. eigenvalues -- 0.84202 0.85567 0.86407 0.86805 0.87153 Alpha virt. eigenvalues -- 0.87476 0.88324 0.88494 0.88879 0.89670 Alpha virt. eigenvalues -- 0.90218 0.90859 0.91253 0.91675 0.92497 Alpha virt. eigenvalues -- 0.93160 0.93283 0.93867 0.94376 0.95025 Alpha virt. eigenvalues -- 0.95537 0.96075 0.96616 0.96918 0.97252 Alpha virt. eigenvalues -- 0.98666 0.99512 1.00093 1.00380 1.01347 Alpha virt. eigenvalues -- 1.01448 1.02334 1.02987 1.03961 1.04115 Alpha virt. eigenvalues -- 1.04818 1.05492 1.05994 1.07334 1.07508 Alpha virt. eigenvalues -- 1.08220 1.09218 1.09379 1.09750 1.10518 Alpha virt. eigenvalues -- 1.11405 1.12092 1.12585 1.13231 1.13458 Alpha virt. eigenvalues -- 1.14159 1.15451 1.15968 1.16240 1.16649 Alpha virt. eigenvalues -- 1.17349 1.18246 1.19891 1.20223 1.20966 Alpha virt. eigenvalues -- 1.21584 1.22369 1.23163 1.23837 1.24393 Alpha virt. eigenvalues -- 1.24636 1.25779 1.26459 1.27424 1.27887 Alpha virt. eigenvalues -- 1.28685 1.29142 1.30670 1.31366 1.32169 Alpha virt. eigenvalues -- 1.33302 1.33593 1.33948 1.35219 1.35259 Alpha virt. eigenvalues -- 1.36934 1.37611 1.37909 1.38325 1.38739 Alpha virt. eigenvalues -- 1.39530 1.40908 1.41183 1.42039 1.42236 Alpha virt. eigenvalues -- 1.42998 1.43463 1.44287 1.45096 1.46579 Alpha virt. eigenvalues -- 1.46957 1.48228 1.48559 1.48748 1.50280 Alpha virt. eigenvalues -- 1.50849 1.51227 1.52610 1.53614 1.54797 Alpha virt. eigenvalues -- 1.55580 1.55839 1.56639 1.57272 1.57487 Alpha virt. eigenvalues -- 1.58572 1.58987 1.59249 1.60523 1.60624 Alpha virt. eigenvalues -- 1.60963 1.61527 1.62282 1.63113 1.63337 Alpha virt. eigenvalues -- 1.63645 1.64413 1.65262 1.66754 1.66974 Alpha virt. eigenvalues -- 1.67513 1.68240 1.68587 1.68893 1.69560 Alpha virt. eigenvalues -- 1.70729 1.71451 1.71573 1.73121 1.73275 Alpha virt. eigenvalues -- 1.74428 1.75167 1.75864 1.76535 1.77047 Alpha virt. eigenvalues -- 1.78070 1.78754 1.79567 1.80798 1.81031 Alpha virt. eigenvalues -- 1.81743 1.82434 1.83117 1.83753 1.84917 Alpha virt. eigenvalues -- 1.85884 1.86337 1.86905 1.88463 1.89176 Alpha virt. eigenvalues -- 1.89389 1.90451 1.91272 1.91846 1.92413 Alpha virt. eigenvalues -- 1.93511 1.94353 1.95371 1.96118 1.97609 Alpha virt. eigenvalues -- 1.98775 1.99884 2.00321 2.02026 2.02420 Alpha virt. eigenvalues -- 2.02768 2.03791 2.04513 2.05680 2.06057 Alpha virt. eigenvalues -- 2.06958 2.08584 2.08937 2.10456 2.10879 Alpha virt. eigenvalues -- 2.11476 2.11937 2.12480 2.15253 2.15772 Alpha virt. eigenvalues -- 2.16295 2.18269 2.19637 2.20007 2.21300 Alpha virt. eigenvalues -- 2.21651 2.22053 2.22740 2.23808 2.24898 Alpha virt. eigenvalues -- 2.25679 2.26107 2.27359 2.28980 2.29673 Alpha virt. eigenvalues -- 2.29851 2.31484 2.32540 2.33916 2.34398 Alpha virt. eigenvalues -- 2.36653 2.37091 2.37422 2.40126 2.40749 Alpha virt. eigenvalues -- 2.41643 2.44214 2.44543 2.46533 2.48364 Alpha virt. eigenvalues -- 2.49005 2.52333 2.53052 2.54143 2.55107 Alpha virt. eigenvalues -- 2.57035 2.58481 2.59875 2.60604 2.62468 Alpha virt. eigenvalues -- 2.64873 2.67486 2.69419 2.70162 2.70924 Alpha virt. eigenvalues -- 2.72476 2.74097 2.76110 2.78505 2.79725 Alpha virt. eigenvalues -- 2.81616 2.83993 2.84360 2.89693 2.90634 Alpha virt. eigenvalues -- 2.93319 2.94182 2.96796 2.98400 3.01137 Alpha virt. eigenvalues -- 3.02398 3.03043 3.04746 3.05914 3.08960 Alpha virt. eigenvalues -- 3.13569 3.14374 3.16780 3.18361 3.21818 Alpha virt. eigenvalues -- 3.23515 3.24813 3.27620 3.28644 3.29598 Alpha virt. eigenvalues -- 3.31905 3.32207 3.34703 3.34968 3.35884 Alpha virt. eigenvalues -- 3.37111 3.38629 3.41903 3.43268 3.43515 Alpha virt. eigenvalues -- 3.44907 3.46768 3.46903 3.49205 3.50104 Alpha virt. eigenvalues -- 3.51633 3.51671 3.53704 3.54705 3.55268 Alpha virt. eigenvalues -- 3.56144 3.57654 3.57799 3.58442 3.59991 Alpha virt. eigenvalues -- 3.60108 3.60669 3.63304 3.63858 3.64762 Alpha virt. eigenvalues -- 3.65344 3.67539 3.67544 3.68208 3.69092 Alpha virt. eigenvalues -- 3.71105 3.72392 3.72928 3.74370 3.75369 Alpha virt. eigenvalues -- 3.76520 3.76686 3.77949 3.79140 3.80108 Alpha virt. eigenvalues -- 3.81251 3.82411 3.83500 3.84579 3.85755 Alpha virt. eigenvalues -- 3.87396 3.88082 3.89935 3.91349 3.92320 Alpha virt. eigenvalues -- 3.92615 3.93704 3.94836 3.95209 3.97569 Alpha virt. eigenvalues -- 3.98742 3.99489 4.00134 4.00755 4.02328 Alpha virt. eigenvalues -- 4.03832 4.04465 4.05323 4.07589 4.08081 Alpha virt. eigenvalues -- 4.08577 4.09857 4.10310 4.11529 4.12679 Alpha virt. eigenvalues -- 4.15081 4.16550 4.18347 4.19007 4.20574 Alpha virt. eigenvalues -- 4.21797 4.23319 4.24788 4.24967 4.27124 Alpha virt. eigenvalues -- 4.30010 4.31430 4.31669 4.35058 4.37605 Alpha virt. eigenvalues -- 4.38589 4.39472 4.39732 4.40971 4.41777 Alpha virt. eigenvalues -- 4.43922 4.45322 4.47026 4.48892 4.50265 Alpha virt. eigenvalues -- 4.51582 4.51877 4.53716 4.54032 4.54663 Alpha virt. eigenvalues -- 4.57032 4.57412 4.59306 4.59875 4.62053 Alpha virt. eigenvalues -- 4.63667 4.65112 4.66709 4.68166 4.68583 Alpha virt. eigenvalues -- 4.69346 4.69733 4.71069 4.73011 4.73850 Alpha virt. eigenvalues -- 4.74338 4.77504 4.78680 4.79409 4.81105 Alpha virt. eigenvalues -- 4.83004 4.84005 4.84644 4.86016 4.89037 Alpha virt. eigenvalues -- 4.89200 4.91089 4.92225 4.93717 4.94447 Alpha virt. eigenvalues -- 4.95559 4.97914 4.98808 5.01485 5.03266 Alpha virt. eigenvalues -- 5.04714 5.05961 5.07449 5.08632 5.10950 Alpha virt. eigenvalues -- 5.11585 5.12396 5.13233 5.15449 5.17961 Alpha virt. eigenvalues -- 5.18029 5.19743 5.21011 5.22448 5.23121 Alpha virt. eigenvalues -- 5.24731 5.26508 5.27915 5.28549 5.29608 Alpha virt. eigenvalues -- 5.30276 5.32558 5.33353 5.37497 5.38420 Alpha virt. eigenvalues -- 5.39479 5.39952 5.42636 5.44427 5.47704 Alpha virt. eigenvalues -- 5.48290 5.49910 5.53168 5.53560 5.54664 Alpha virt. eigenvalues -- 5.55871 5.59715 5.60572 5.62741 5.64081 Alpha virt. eigenvalues -- 5.65389 5.70016 5.71890 5.78663 5.82178 Alpha virt. eigenvalues -- 5.83510 5.85160 5.88748 5.89400 5.91256 Alpha virt. eigenvalues -- 5.93228 5.93978 5.97076 5.98286 6.00758 Alpha virt. eigenvalues -- 6.01479 6.03034 6.05519 6.07441 6.10798 Alpha virt. eigenvalues -- 6.11186 6.14951 6.25903 6.29033 6.30369 Alpha virt. eigenvalues -- 6.34679 6.41206 6.43068 6.48226 6.50903 Alpha virt. eigenvalues -- 6.52305 6.54581 6.57515 6.61839 6.63929 Alpha virt. eigenvalues -- 6.65717 6.66483 6.67820 6.68743 6.70601 Alpha virt. eigenvalues -- 6.72342 6.76638 6.77941 6.81790 6.84895 Alpha virt. eigenvalues -- 6.86473 6.93606 6.98824 7.02624 7.06850 Alpha virt. eigenvalues -- 7.07640 7.16843 7.18872 7.20554 7.22514 Alpha virt. eigenvalues -- 7.28645 7.33224 7.36391 7.42554 7.52392 Alpha virt. eigenvalues -- 7.53238 7.61796 7.86007 7.90860 8.02151 Alpha virt. eigenvalues -- 8.28465 8.42188 13.77551 15.57952 16.65225 Alpha virt. eigenvalues -- 17.60390 17.78302 17.91344 17.97457 18.89306 Alpha virt. eigenvalues -- 19.92464 Beta occ. eigenvalues -- -19.35458 -19.29782 -19.26357 -10.36237 -10.35177 Beta occ. eigenvalues -- -10.29724 -10.28668 -10.28299 -10.27826 -1.27147 Beta occ. eigenvalues -- -1.14092 -0.97107 -0.88533 -0.85532 -0.80222 Beta occ. eigenvalues -- -0.79912 -0.71890 -0.66172 -0.60085 -0.58886 Beta occ. eigenvalues -- -0.58552 -0.54904 -0.54654 -0.52600 -0.52420 Beta occ. eigenvalues -- -0.50292 -0.48437 -0.47975 -0.46758 -0.46170 Beta occ. eigenvalues -- -0.45571 -0.43018 -0.42204 -0.41423 -0.37278 Beta occ. eigenvalues -- -0.33896 Beta virt. eigenvalues -- -0.02335 0.02584 0.03431 0.03744 0.04175 Beta virt. eigenvalues -- 0.05133 0.05327 0.05687 0.05945 0.06584 Beta virt. eigenvalues -- 0.07508 0.07773 0.08161 0.09542 0.10294 Beta virt. eigenvalues -- 0.10352 0.11018 0.11360 0.11505 0.11962 Beta virt. eigenvalues -- 0.12381 0.13098 0.13558 0.13744 0.14138 Beta virt. eigenvalues -- 0.14346 0.14616 0.15093 0.15634 0.15911 Beta virt. eigenvalues -- 0.16956 0.17210 0.17815 0.18324 0.18850 Beta virt. eigenvalues -- 0.19258 0.19499 0.19814 0.20920 0.21081 Beta virt. eigenvalues -- 0.21486 0.22126 0.22590 0.23069 0.23634 Beta virt. eigenvalues -- 0.24136 0.24648 0.25149 0.25517 0.25768 Beta virt. eigenvalues -- 0.26119 0.26594 0.27243 0.28071 0.28246 Beta virt. eigenvalues -- 0.29057 0.29302 0.30072 0.30245 0.30728 Beta virt. eigenvalues -- 0.30950 0.31625 0.31953 0.32076 0.32868 Beta virt. eigenvalues -- 0.33635 0.33894 0.34153 0.34955 0.35288 Beta virt. eigenvalues -- 0.35455 0.35862 0.36599 0.36957 0.37735 Beta virt. eigenvalues -- 0.38211 0.38326 0.38783 0.39172 0.39513 Beta virt. eigenvalues -- 0.40275 0.40655 0.41032 0.41279 0.41738 Beta virt. eigenvalues -- 0.42128 0.42359 0.43180 0.43550 0.43759 Beta virt. eigenvalues -- 0.44152 0.44332 0.44829 0.45380 0.46167 Beta virt. eigenvalues -- 0.46568 0.46840 0.47781 0.48007 0.48145 Beta virt. eigenvalues -- 0.48507 0.48820 0.49426 0.50198 0.50508 Beta virt. eigenvalues -- 0.51053 0.51616 0.52165 0.52877 0.53085 Beta virt. eigenvalues -- 0.53481 0.53906 0.54260 0.55131 0.55620 Beta virt. eigenvalues -- 0.56155 0.56605 0.56791 0.57664 0.57902 Beta virt. eigenvalues -- 0.59374 0.59690 0.60227 0.60656 0.61044 Beta virt. eigenvalues -- 0.61548 0.62948 0.63056 0.63831 0.64034 Beta virt. eigenvalues -- 0.64459 0.65386 0.66039 0.67298 0.67891 Beta virt. eigenvalues -- 0.68176 0.69061 0.69782 0.70385 0.70632 Beta virt. eigenvalues -- 0.71399 0.71712 0.73038 0.73304 0.73860 Beta virt. eigenvalues -- 0.74238 0.75699 0.75899 0.76601 0.77110 Beta virt. eigenvalues -- 0.78000 0.78092 0.79288 0.80017 0.80204 Beta virt. eigenvalues -- 0.80559 0.81489 0.81611 0.82517 0.83634 Beta virt. eigenvalues -- 0.84111 0.84258 0.85627 0.86522 0.86873 Beta virt. eigenvalues -- 0.87208 0.87537 0.88382 0.88535 0.88883 Beta virt. eigenvalues -- 0.89750 0.90251 0.90905 0.91325 0.91756 Beta virt. eigenvalues -- 0.92637 0.93260 0.93380 0.93936 0.94413 Beta virt. eigenvalues -- 0.95105 0.95649 0.96095 0.96650 0.96942 Beta virt. eigenvalues -- 0.97296 0.98698 0.99537 1.00141 1.00476 Beta virt. eigenvalues -- 1.01394 1.01532 1.02392 1.03081 1.04019 Beta virt. eigenvalues -- 1.04194 1.04831 1.05660 1.06072 1.07397 Beta virt. eigenvalues -- 1.07551 1.08254 1.09258 1.09498 1.09837 Beta virt. eigenvalues -- 1.10630 1.11450 1.12102 1.12624 1.13241 Beta virt. eigenvalues -- 1.13480 1.14187 1.15612 1.15985 1.16306 Beta virt. eigenvalues -- 1.16667 1.17393 1.18315 1.19920 1.20244 Beta virt. eigenvalues -- 1.21007 1.21694 1.22415 1.23175 1.23870 Beta virt. eigenvalues -- 1.24426 1.24683 1.25803 1.26487 1.27482 Beta virt. eigenvalues -- 1.27895 1.28729 1.29189 1.30694 1.31433 Beta virt. eigenvalues -- 1.32212 1.33339 1.33631 1.33984 1.35280 Beta virt. eigenvalues -- 1.35368 1.36944 1.37675 1.37944 1.38358 Beta virt. eigenvalues -- 1.38833 1.39560 1.40961 1.41225 1.42059 Beta virt. eigenvalues -- 1.42369 1.43218 1.43733 1.44312 1.45146 Beta virt. eigenvalues -- 1.46759 1.47038 1.48291 1.48591 1.48812 Beta virt. eigenvalues -- 1.50316 1.50948 1.51298 1.52668 1.53657 Beta virt. eigenvalues -- 1.54872 1.55745 1.55882 1.56673 1.57443 Beta virt. eigenvalues -- 1.57535 1.58630 1.59029 1.59315 1.60572 Beta virt. eigenvalues -- 1.60718 1.61070 1.61587 1.62405 1.63356 Beta virt. eigenvalues -- 1.63440 1.63684 1.64555 1.65345 1.66790 Beta virt. eigenvalues -- 1.67055 1.67575 1.68251 1.68599 1.68924 Beta virt. eigenvalues -- 1.69669 1.70844 1.71573 1.71674 1.73179 Beta virt. eigenvalues -- 1.73374 1.74458 1.75275 1.75907 1.76681 Beta virt. eigenvalues -- 1.77111 1.78144 1.78825 1.79631 1.80818 Beta virt. eigenvalues -- 1.81075 1.81804 1.82534 1.83243 1.83882 Beta virt. eigenvalues -- 1.84935 1.85937 1.86448 1.86957 1.88643 Beta virt. eigenvalues -- 1.89277 1.89437 1.90563 1.91431 1.91874 Beta virt. eigenvalues -- 1.92530 1.93613 1.94402 1.95462 1.96225 Beta virt. eigenvalues -- 1.97697 1.99019 2.00082 2.00461 2.02074 Beta virt. eigenvalues -- 2.02583 2.02971 2.03958 2.04543 2.05815 Beta virt. eigenvalues -- 2.06214 2.07102 2.08739 2.09209 2.10652 Beta virt. eigenvalues -- 2.11026 2.11560 2.12391 2.12620 2.15424 Beta virt. eigenvalues -- 2.16087 2.16861 2.18364 2.19990 2.21022 Beta virt. eigenvalues -- 2.21343 2.22171 2.22588 2.23264 2.24112 Beta virt. eigenvalues -- 2.25166 2.25912 2.26354 2.27638 2.29208 Beta virt. eigenvalues -- 2.29925 2.30188 2.31742 2.33091 2.34063 Beta virt. eigenvalues -- 2.34496 2.36760 2.37281 2.37601 2.40408 Beta virt. eigenvalues -- 2.40956 2.41932 2.44553 2.44712 2.46700 Beta virt. eigenvalues -- 2.48506 2.49205 2.52423 2.53430 2.54334 Beta virt. eigenvalues -- 2.55330 2.57372 2.58634 2.60122 2.60882 Beta virt. eigenvalues -- 2.63020 2.65329 2.67717 2.69614 2.70579 Beta virt. eigenvalues -- 2.71223 2.72718 2.74250 2.76422 2.78763 Beta virt. eigenvalues -- 2.79985 2.81750 2.84242 2.84411 2.89872 Beta virt. eigenvalues -- 2.90711 2.93495 2.94399 2.97068 2.98569 Beta virt. eigenvalues -- 3.01331 3.02736 3.03222 3.04944 3.06127 Beta virt. eigenvalues -- 3.09172 3.13723 3.14582 3.17106 3.18512 Beta virt. eigenvalues -- 3.22216 3.23595 3.25548 3.27732 3.29002 Beta virt. eigenvalues -- 3.29702 3.31960 3.32392 3.34853 3.35167 Beta virt. eigenvalues -- 3.36401 3.37226 3.38699 3.42075 3.43509 Beta virt. eigenvalues -- 3.43572 3.45010 3.46835 3.46993 3.49234 Beta virt. eigenvalues -- 3.50397 3.51669 3.51810 3.53849 3.54814 Beta virt. eigenvalues -- 3.55327 3.56171 3.57745 3.57848 3.58478 Beta virt. eigenvalues -- 3.60048 3.60200 3.60737 3.63325 3.63876 Beta virt. eigenvalues -- 3.64815 3.65434 3.67577 3.67595 3.68271 Beta virt. eigenvalues -- 3.69127 3.71146 3.72437 3.72990 3.74401 Beta virt. eigenvalues -- 3.75417 3.76609 3.76764 3.77967 3.79230 Beta virt. eigenvalues -- 3.80224 3.81279 3.82444 3.83561 3.84658 Beta virt. eigenvalues -- 3.85814 3.87438 3.88111 3.89972 3.91408 Beta virt. eigenvalues -- 3.92419 3.92651 3.93730 3.94914 3.95259 Beta virt. eigenvalues -- 3.97620 3.98806 3.99588 4.00166 4.00853 Beta virt. eigenvalues -- 4.02392 4.03855 4.04537 4.05387 4.07645 Beta virt. eigenvalues -- 4.08172 4.08650 4.09962 4.10381 4.11606 Beta virt. eigenvalues -- 4.12723 4.15109 4.16597 4.18501 4.19066 Beta virt. eigenvalues -- 4.20701 4.21856 4.23579 4.24818 4.25094 Beta virt. eigenvalues -- 4.27161 4.30072 4.31488 4.31719 4.35105 Beta virt. eigenvalues -- 4.37669 4.38765 4.39620 4.40023 4.41394 Beta virt. eigenvalues -- 4.42193 4.43950 4.45679 4.47173 4.48957 Beta virt. eigenvalues -- 4.50315 4.51721 4.51936 4.53739 4.54131 Beta virt. eigenvalues -- 4.54739 4.57140 4.58052 4.59391 4.59972 Beta virt. eigenvalues -- 4.62155 4.63785 4.65300 4.67778 4.68286 Beta virt. eigenvalues -- 4.68599 4.69763 4.70105 4.71224 4.73424 Beta virt. eigenvalues -- 4.73993 4.74746 4.77662 4.79118 4.79490 Beta virt. eigenvalues -- 4.81872 4.83033 4.84096 4.84912 4.86220 Beta virt. eigenvalues -- 4.89193 4.89454 4.91229 4.92666 4.93825 Beta virt. eigenvalues -- 4.94519 4.95652 4.98500 4.98879 5.01559 Beta virt. eigenvalues -- 5.03355 5.04883 5.06003 5.07522 5.08754 Beta virt. eigenvalues -- 5.10972 5.11656 5.12444 5.13305 5.15509 Beta virt. eigenvalues -- 5.18009 5.18163 5.19822 5.21095 5.22478 Beta virt. eigenvalues -- 5.23189 5.24767 5.26573 5.28041 5.28649 Beta virt. eigenvalues -- 5.29681 5.30301 5.32636 5.33433 5.37522 Beta virt. eigenvalues -- 5.38452 5.39490 5.39988 5.42680 5.44454 Beta virt. eigenvalues -- 5.47729 5.48326 5.50003 5.53215 5.53583 Beta virt. eigenvalues -- 5.54705 5.55948 5.59763 5.60605 5.62796 Beta virt. eigenvalues -- 5.64135 5.65483 5.70045 5.72085 5.79502 Beta virt. eigenvalues -- 5.82247 5.83620 5.85270 5.88797 5.89584 Beta virt. eigenvalues -- 5.91457 5.93430 5.94174 5.97128 5.98409 Beta virt. eigenvalues -- 6.01066 6.01819 6.04132 6.06513 6.08246 Beta virt. eigenvalues -- 6.11113 6.11336 6.15680 6.27929 6.31675 Beta virt. eigenvalues -- 6.33844 6.36473 6.41561 6.43467 6.48834 Beta virt. eigenvalues -- 6.51753 6.54357 6.55299 6.57679 6.63038 Beta virt. eigenvalues -- 6.64664 6.67538 6.68040 6.68351 6.69185 Beta virt. eigenvalues -- 6.70965 6.72615 6.77090 6.79130 6.85541 Beta virt. eigenvalues -- 6.87358 6.90647 6.95132 7.02654 7.03571 Beta virt. eigenvalues -- 7.07301 7.09419 7.16935 7.19168 7.22328 Beta virt. eigenvalues -- 7.26054 7.29722 7.33271 7.39283 7.44019 Beta virt. eigenvalues -- 7.52649 7.55830 7.62116 7.86925 7.91090 Beta virt. eigenvalues -- 8.03371 8.28471 8.43211 13.80357 15.59345 Beta virt. eigenvalues -- 16.65227 17.60396 17.78310 17.91345 17.97479 Beta virt. eigenvalues -- 18.89315 19.92492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.402029 0.522665 0.014759 -0.019659 -0.112064 -0.012684 2 C 0.522665 7.013523 0.570728 0.260215 -0.573332 -0.213220 3 H 0.014759 0.570728 0.425014 -0.023096 -0.156989 -0.053786 4 H -0.019659 0.260215 -0.023096 0.366255 0.084346 0.005775 5 C -0.112064 -0.573332 -0.156989 0.084346 7.556394 -0.612403 6 C -0.012684 -0.213220 -0.053786 0.005775 -0.612403 6.667547 7 H -0.000137 0.037866 0.008595 0.001614 -0.118660 0.423751 8 H -0.009858 -0.158716 -0.054170 0.013934 -0.158678 0.377803 9 C 0.005752 0.002196 0.006514 -0.015966 0.061828 -0.029425 10 H -0.000183 -0.015836 -0.000647 0.002891 0.066924 -0.075298 11 C 0.000839 0.012022 -0.000322 -0.000755 -0.045543 0.058379 12 H 0.000107 0.002168 0.000027 0.000059 0.000287 -0.024857 13 H -0.000046 0.000604 0.000194 0.000299 0.000415 0.002739 14 H 0.000210 0.005518 0.000775 -0.000075 -0.002803 -0.011556 15 C -0.038783 -0.109376 -0.005396 -0.017891 -0.830507 -0.016090 16 H -0.020088 -0.090272 -0.008196 0.000945 -0.205695 0.034954 17 H -0.001665 -0.014205 -0.001445 0.001162 0.103421 0.002850 18 H 0.000809 0.018722 0.001639 -0.003229 -0.126472 -0.043725 19 O 0.005602 0.109909 0.034048 -0.004688 -0.480458 -0.023548 20 O 0.009093 0.060090 0.011374 -0.000906 -0.223529 -0.017102 21 O -0.003542 -0.028601 -0.007008 0.017477 -0.043745 0.008176 22 H 0.001960 0.008077 0.002231 -0.006035 0.015710 0.032401 7 8 9 10 11 12 1 H -0.000137 -0.009858 0.005752 -0.000183 0.000839 0.000107 2 C 0.037866 -0.158716 0.002196 -0.015836 0.012022 0.002168 3 H 0.008595 -0.054170 0.006514 -0.000647 -0.000322 0.000027 4 H 0.001614 0.013934 -0.015966 0.002891 -0.000755 0.000059 5 C -0.118660 -0.158678 0.061828 0.066924 -0.045543 0.000287 6 C 0.423751 0.377803 -0.029425 -0.075298 0.058379 -0.024857 7 H 0.643534 -0.164710 -0.014044 0.019052 0.010164 -0.003398 8 H -0.164710 0.845005 -0.056243 0.006957 -0.055148 -0.014617 9 C -0.014044 -0.056243 5.684369 0.408355 -0.392473 -0.001178 10 H 0.019052 0.006957 0.408355 0.532505 -0.174608 -0.008552 11 C 0.010164 -0.055148 -0.392473 -0.174608 6.553165 0.417341 12 H -0.003398 -0.014617 -0.001178 -0.008552 0.417341 0.357520 13 H 0.003891 -0.002000 -0.048292 -0.010171 0.459943 -0.007153 14 H 0.000898 -0.014117 -0.071264 -0.008509 0.423458 0.008846 15 C -0.083754 0.068875 -0.026048 -0.018115 -0.003520 0.003066 16 H -0.003268 0.009066 0.000472 0.008345 -0.001451 -0.000242 17 H 0.001090 0.008621 -0.012736 -0.023363 0.000008 0.000099 18 H -0.031576 0.006330 0.000099 -0.006878 0.003265 0.001798 19 O 0.024169 0.000539 -0.022325 -0.003646 0.002047 0.000722 20 O -0.003649 -0.004257 0.000343 -0.000661 -0.000128 -0.000037 21 O -0.008223 0.022939 -0.274924 -0.036201 0.029062 -0.000325 22 H 0.001654 -0.020880 -0.017701 -0.021211 0.039517 0.001002 13 14 15 16 17 18 1 H -0.000046 0.000210 -0.038783 -0.020088 -0.001665 0.000809 2 C 0.000604 0.005518 -0.109376 -0.090272 -0.014205 0.018722 3 H 0.000194 0.000775 -0.005396 -0.008196 -0.001445 0.001639 4 H 0.000299 -0.000075 -0.017891 0.000945 0.001162 -0.003229 5 C 0.000415 -0.002803 -0.830507 -0.205695 0.103421 -0.126472 6 C 0.002739 -0.011556 -0.016090 0.034954 0.002850 -0.043725 7 H 0.003891 0.000898 -0.083754 -0.003268 0.001090 -0.031576 8 H -0.002000 -0.014117 0.068875 0.009066 0.008621 0.006330 9 C -0.048292 -0.071264 -0.026048 0.000472 -0.012736 0.000099 10 H -0.010171 -0.008509 -0.018115 0.008345 -0.023363 -0.006878 11 C 0.459943 0.423458 -0.003520 -0.001451 0.000008 0.003265 12 H -0.007153 0.008846 0.003066 -0.000242 0.000099 0.001798 13 H 0.378503 -0.002768 -0.001304 0.000022 -0.000088 -0.000607 14 H -0.002768 0.378910 0.000327 -0.000286 -0.000257 0.000507 15 C -0.001304 0.000327 6.903886 0.590129 0.266687 0.474678 16 H 0.000022 -0.000286 0.590129 0.517874 -0.050420 -0.014764 17 H -0.000088 -0.000257 0.266687 -0.050420 0.431189 -0.018744 18 H -0.000607 0.000507 0.474678 -0.014764 -0.018744 0.424369 19 O 0.000088 0.000919 0.127887 0.022955 -0.005541 0.031305 20 O 0.000031 -0.000108 0.075613 -0.013470 0.001932 0.009452 21 O -0.022027 0.015406 0.007904 0.003159 0.005950 -0.000393 22 H 0.008442 0.008053 0.000614 -0.000410 -0.000241 0.000770 19 20 21 22 1 H 0.005602 0.009093 -0.003542 0.001960 2 C 0.109909 0.060090 -0.028601 0.008077 3 H 0.034048 0.011374 -0.007008 0.002231 4 H -0.004688 -0.000906 0.017477 -0.006035 5 C -0.480458 -0.223529 -0.043745 0.015710 6 C -0.023548 -0.017102 0.008176 0.032401 7 H 0.024169 -0.003649 -0.008223 0.001654 8 H 0.000539 -0.004257 0.022939 -0.020880 9 C -0.022325 0.000343 -0.274924 -0.017701 10 H -0.003646 -0.000661 -0.036201 -0.021211 11 C 0.002047 -0.000128 0.029062 0.039517 12 H 0.000722 -0.000037 -0.000325 0.001002 13 H 0.000088 0.000031 -0.022027 0.008442 14 H 0.000919 -0.000108 0.015406 0.008053 15 C 0.127887 0.075613 0.007904 0.000614 16 H 0.022955 -0.013470 0.003159 -0.000410 17 H -0.005541 0.001932 0.005950 -0.000241 18 H 0.031305 0.009452 -0.000393 0.000770 19 O 8.804411 -0.306679 0.000538 -0.000428 20 O -0.306679 8.846171 -0.000200 -0.000060 21 O 0.000538 -0.000200 8.877963 0.151416 22 H -0.000428 -0.000060 0.151416 0.696025 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005922 -0.012027 -0.001700 0.003961 0.005468 -0.001118 2 C -0.012027 -0.061618 -0.015371 0.017096 0.063382 -0.016729 3 H -0.001700 -0.015371 0.000152 0.001689 0.006966 0.002346 4 H 0.003961 0.017096 0.001689 -0.005419 -0.004367 -0.002432 5 C 0.005468 0.063382 0.006966 -0.004367 -0.107345 -0.034722 6 C -0.001118 -0.016729 0.002346 -0.002432 -0.034722 0.059810 7 H -0.000378 -0.004158 -0.000324 0.000474 -0.001225 -0.004919 8 H 0.001450 0.009424 0.003221 -0.003873 -0.040585 0.005705 9 C -0.000301 -0.002673 -0.000694 0.000639 -0.008754 -0.011976 10 H -0.000150 0.002049 -0.000067 0.000921 -0.007392 -0.002416 11 C 0.000035 0.000019 -0.000239 0.000165 0.004242 0.004756 12 H -0.000028 -0.000049 -0.000032 0.000073 -0.000325 -0.002590 13 H 0.000000 -0.000126 -0.000024 -0.000016 0.000102 0.000926 14 H -0.000008 -0.000101 0.000005 0.000001 0.000408 -0.000083 15 C 0.007617 0.042197 0.005061 -0.007171 0.078874 -0.004607 16 H 0.002093 0.012503 0.000858 -0.001110 0.018885 -0.002308 17 H -0.000793 -0.009827 -0.000300 -0.000178 -0.011169 0.000358 18 H 0.000368 0.002403 0.000075 -0.000244 0.000606 0.003320 19 O -0.002615 -0.032411 0.000468 -0.000276 0.020031 0.037375 20 O 0.000156 0.003252 -0.003861 0.001961 0.007908 -0.009488 21 O 0.000264 0.001834 0.000641 -0.001091 -0.001944 0.000102 22 H -0.000095 -0.000928 -0.000190 0.000315 0.000275 0.000503 7 8 9 10 11 12 1 H -0.000378 0.001450 -0.000301 -0.000150 0.000035 -0.000028 2 C -0.004158 0.009424 -0.002673 0.002049 0.000019 -0.000049 3 H -0.000324 0.003221 -0.000694 -0.000067 -0.000239 -0.000032 4 H 0.000474 -0.003873 0.000639 0.000921 0.000165 0.000073 5 C -0.001225 -0.040585 -0.008754 -0.007392 0.004242 -0.000325 6 C -0.004919 0.005705 -0.011976 -0.002416 0.004756 -0.002590 7 H 0.008202 -0.011880 0.002818 0.003393 -0.001049 0.002236 8 H -0.011880 0.044502 0.009374 -0.006278 -0.004335 -0.004522 9 C 0.002818 0.009374 0.002110 -0.003142 -0.002545 0.002273 10 H 0.003393 -0.006278 -0.003142 0.014039 0.000362 0.002503 11 C -0.001049 -0.004335 -0.002545 0.000362 0.001351 -0.000990 12 H 0.002236 -0.004522 0.002273 0.002503 -0.000990 0.002715 13 H -0.000265 0.000651 -0.000276 -0.000816 -0.000169 -0.000723 14 H -0.000231 -0.001017 0.000178 0.000674 0.000341 0.000291 15 C 0.006121 -0.009256 0.006318 -0.000455 -0.000814 -0.000162 16 H 0.000877 -0.001264 0.000410 -0.000093 0.000104 0.000066 17 H -0.001379 0.002909 -0.000499 -0.002752 -0.000385 -0.000300 18 H 0.000084 -0.001684 0.001490 0.002292 -0.000010 0.000126 19 O -0.000138 0.004692 0.002363 0.001466 -0.000216 0.000231 20 O 0.000841 -0.000166 0.000063 -0.000164 -0.000061 -0.000029 21 O -0.001174 0.003314 0.002264 -0.003453 -0.000511 -0.000777 22 H 0.000022 0.000572 -0.001195 0.000001 0.000036 0.000058 13 14 15 16 17 18 1 H 0.000000 -0.000008 0.007617 0.002093 -0.000793 0.000368 2 C -0.000126 -0.000101 0.042197 0.012503 -0.009827 0.002403 3 H -0.000024 0.000005 0.005061 0.000858 -0.000300 0.000075 4 H -0.000016 0.000001 -0.007171 -0.001110 -0.000178 -0.000244 5 C 0.000102 0.000408 0.078874 0.018885 -0.011169 0.000606 6 C 0.000926 -0.000083 -0.004607 -0.002308 0.000358 0.003320 7 H -0.000265 -0.000231 0.006121 0.000877 -0.001379 0.000084 8 H 0.000651 -0.001017 -0.009256 -0.001264 0.002909 -0.001684 9 C -0.000276 0.000178 0.006318 0.000410 -0.000499 0.001490 10 H -0.000816 0.000674 -0.000455 -0.000093 -0.002752 0.002292 11 C -0.000169 0.000341 -0.000814 0.000104 -0.000385 -0.000010 12 H -0.000723 0.000291 -0.000162 0.000066 -0.000300 0.000126 13 H 0.000743 -0.000485 0.000074 0.000000 0.000003 0.000033 14 H -0.000485 0.000611 -0.000245 0.000010 -0.000028 -0.000039 15 C 0.000074 -0.000245 -0.079880 -0.024272 0.021843 -0.008414 16 H 0.000000 0.000010 -0.024272 -0.015193 0.007013 0.001096 17 H 0.000003 -0.000028 0.021843 0.007013 -0.002307 -0.004063 18 H 0.000033 -0.000039 -0.008414 0.001096 -0.004063 0.004070 19 O -0.000006 -0.000009 -0.030064 -0.003769 -0.001805 0.004329 20 O -0.000004 -0.000027 -0.002643 0.000460 0.002557 -0.004607 21 O 0.000487 -0.000215 -0.002344 -0.000385 0.001501 -0.000461 22 H -0.000122 0.000050 0.000615 -0.000001 0.000059 0.000052 19 20 21 22 1 H -0.002615 0.000156 0.000264 -0.000095 2 C -0.032411 0.003252 0.001834 -0.000928 3 H 0.000468 -0.003861 0.000641 -0.000190 4 H -0.000276 0.001961 -0.001091 0.000315 5 C 0.020031 0.007908 -0.001944 0.000275 6 C 0.037375 -0.009488 0.000102 0.000503 7 H -0.000138 0.000841 -0.001174 0.000022 8 H 0.004692 -0.000166 0.003314 0.000572 9 C 0.002363 0.000063 0.002264 -0.001195 10 H 0.001466 -0.000164 -0.003453 0.000001 11 C -0.000216 -0.000061 -0.000511 0.000036 12 H 0.000231 -0.000029 -0.000777 0.000058 13 H -0.000006 -0.000004 0.000487 -0.000122 14 H -0.000009 -0.000027 -0.000215 0.000050 15 C -0.030064 -0.002643 -0.002344 0.000615 16 H -0.003769 0.000460 -0.000385 -0.000001 17 H -0.001805 0.002557 0.001501 0.000059 18 H 0.004329 -0.004607 -0.000461 0.000052 19 O 0.471422 -0.176579 0.000083 0.000022 20 O -0.176579 0.887220 -0.000044 -0.000025 21 O 0.000083 -0.000044 0.001197 0.000459 22 H 0.000022 -0.000025 0.000459 -0.000406 Mulliken charges and spin densities: 1 2 1 H 0.254882 -0.003722 2 C -1.420745 -0.001860 3 H 0.235157 -0.001319 4 H 0.337326 0.001119 5 C 1.801552 -0.010680 6 C -0.480682 0.021814 7 H 0.255142 -0.002052 8 H 0.353324 0.000953 9 C 0.812689 -0.001756 10 H 0.358849 0.000521 11 C -1.335261 0.000085 12 H 0.267316 0.000043 13 H 0.239286 -0.000013 14 H 0.267915 0.000081 15 C -1.368883 -0.001610 16 H 0.220642 -0.004019 17 H 0.305697 0.000458 18 H 0.272647 0.000820 19 O -0.317827 0.294592 20 O -0.443315 0.706719 21 O -0.714800 -0.000252 22 H 0.099090 0.000079 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.593380 -0.005782 5 C 1.801552 -0.010680 6 C 0.127784 0.020715 9 C 1.171538 -0.001235 11 C -0.560745 0.000196 15 C -0.569897 -0.004352 19 O -0.317827 0.294592 20 O -0.443315 0.706719 21 O -0.615710 -0.000173 APT charges: 1 1 H 0.017185 2 C -0.055085 3 H -0.006145 4 H 0.048061 5 C 0.459328 6 C -0.034080 7 H -0.002101 8 H -0.026251 9 C 0.502727 10 H -0.031731 11 C -0.002652 12 H 0.000581 13 H -0.010482 14 H -0.016598 15 C -0.050249 16 H 0.023029 17 H 0.026147 18 H -0.003507 19 O -0.322986 20 O -0.145822 21 O -0.615332 22 H 0.245963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.004016 5 C 0.459328 6 C -0.062433 9 C 0.470996 11 C -0.029151 15 C -0.004580 19 O -0.322986 20 O -0.145822 21 O -0.369369 Electronic spatial extent (au): = 1474.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8803 Y= 0.0423 Z= -0.3116 Tot= 2.8974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.3601 YY= -57.7746 ZZ= -52.8574 XY= -5.6668 XZ= -3.8853 YZ= -2.9259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0294 YY= 0.5561 ZZ= 5.4733 XY= -5.6668 XZ= -3.8853 YZ= -2.9259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.0469 YYY= -2.5874 ZZZ= -4.6333 XYY= -3.3774 XXY= 4.4230 XXZ= -1.8438 XZZ= 0.7364 YZZ= 2.4953 YYZ= -1.8121 XYZ= -3.3609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.2797 YYYY= -340.1062 ZZZZ= -246.6772 XXXY= -13.6701 XXXZ= -16.5559 YYYX= 12.7658 YYYZ= -7.0557 ZZZX= -0.0623 ZZZY= -2.2160 XXYY= -282.8528 XXZZ= -243.5039 YYZZ= -96.5382 XXYZ= -14.6845 YYXZ= -6.9915 ZZXY= 11.9550 N-N= 5.040845495561D+02 E-N=-2.088261488499D+03 KE= 4.593290171299D+02 Exact polarizability: 104.008 -1.907 82.111 -0.812 -0.769 79.973 Approx polarizability: 100.023 -0.439 91.041 -1.009 0.011 89.959 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00015 -0.68148 -0.24317 -0.22732 2 C(13) 0.00226 2.53704 0.90528 0.84627 3 H(1) -0.00023 -1.01173 -0.36101 -0.33748 4 H(1) -0.00043 -1.93194 -0.68937 -0.64443 5 C(13) -0.00931 -10.46849 -3.73542 -3.49191 6 C(13) -0.00101 -1.13869 -0.40631 -0.37983 7 H(1) -0.00019 -0.84385 -0.30111 -0.28148 8 H(1) -0.00002 -0.08888 -0.03171 -0.02965 9 C(13) -0.00078 -0.87277 -0.31143 -0.29112 10 H(1) 0.00007 0.30414 0.10853 0.10145 11 C(13) -0.00006 -0.07257 -0.02589 -0.02421 12 H(1) 0.00000 0.00827 0.00295 0.00276 13 H(1) -0.00002 -0.07605 -0.02714 -0.02537 14 H(1) 0.00000 -0.00401 -0.00143 -0.00134 15 C(13) 0.00294 3.30745 1.18018 1.10325 16 H(1) -0.00021 -0.94266 -0.33636 -0.31444 17 H(1) -0.00035 -1.58133 -0.56426 -0.52748 18 H(1) -0.00021 -0.94781 -0.33820 -0.31615 19 O(17) 0.03946 -23.91967 -8.53513 -7.97874 20 O(17) 0.04011 -24.31650 -8.67673 -8.11111 21 O(17) 0.00004 -0.02264 -0.00808 -0.00755 22 H(1) 0.00000 -0.00516 -0.00184 -0.00172 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004121 0.012753 -0.008632 2 Atom -0.004735 0.017463 -0.012728 3 Atom -0.001247 0.002033 -0.000785 4 Atom 0.000879 0.002638 -0.003516 5 Atom 0.007354 -0.001582 -0.005772 6 Atom 0.009475 -0.004741 -0.004734 7 Atom 0.009515 -0.004209 -0.005306 8 Atom 0.007076 -0.004284 -0.002792 9 Atom 0.002267 -0.001080 -0.001186 10 Atom 0.002449 -0.001425 -0.001024 11 Atom 0.001666 -0.000870 -0.000796 12 Atom 0.001575 -0.000749 -0.000826 13 Atom 0.001070 -0.000549 -0.000521 14 Atom 0.001530 -0.000783 -0.000747 15 Atom -0.005000 -0.009007 0.014006 16 Atom -0.003607 -0.002481 0.006089 17 Atom 0.000842 -0.000792 -0.000050 18 Atom -0.000484 -0.004816 0.005300 19 Atom -0.836227 -0.376110 1.212337 20 Atom -1.518004 -0.683751 2.201755 21 Atom 0.001726 -0.000449 -0.001277 22 Atom 0.001562 -0.000556 -0.001006 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006524 -0.000931 -0.001096 2 Atom 0.001207 0.000767 -0.007345 3 Atom 0.005481 -0.004194 -0.005694 4 Atom 0.004482 0.000364 0.000007 5 Atom 0.009051 0.004099 0.002395 6 Atom 0.001343 0.000487 -0.001027 7 Atom -0.004943 0.001190 -0.000611 8 Atom 0.000506 -0.004087 -0.000182 9 Atom 0.000220 -0.000050 -0.000105 10 Atom 0.000547 0.001485 0.000212 11 Atom 0.000025 0.000128 -0.000027 12 Atom -0.000593 0.000210 -0.000052 13 Atom 0.000031 0.000147 -0.000008 14 Atom -0.000099 -0.000372 0.000001 15 Atom 0.001373 -0.000415 0.013121 16 Atom 0.003557 0.006281 0.010109 17 Atom 0.003382 0.003109 0.003011 18 Atom 0.000086 0.006884 -0.000134 19 Atom 0.027566 0.050162 -0.942708 20 Atom -0.014040 0.063193 -1.711184 21 Atom 0.001574 0.000229 0.000108 22 Atom 0.001147 -0.000345 -0.000145 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0088 -4.706 -1.679 -1.570 0.2149 -0.0154 0.9765 1 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.9213 -0.3285 -0.2079 Bcc 0.0151 8.034 2.867 2.680 0.3240 0.9444 -0.0564 Baa -0.0145 -1.949 -0.696 -0.650 -0.1037 0.2263 0.9685 2 C(13) Bbb -0.0047 -0.627 -0.224 -0.209 0.9937 -0.0175 0.1105 Bcc 0.0192 2.576 0.919 0.859 0.0420 0.9739 -0.2231 Baa -0.0053 -2.847 -1.016 -0.950 0.7079 -0.6784 -0.1965 3 H(1) Bbb -0.0052 -2.773 -0.989 -0.925 0.4933 0.2758 0.8250 Bcc 0.0105 5.620 2.005 1.874 0.5055 0.6809 -0.5299 Baa -0.0036 -1.930 -0.689 -0.644 -0.2648 0.1887 0.9457 4 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 0.7251 -0.6076 0.3242 Bcc 0.0063 3.378 1.205 1.127 0.6358 0.7715 0.0241 Baa -0.0073 -0.973 -0.347 -0.325 -0.5624 0.7572 0.3322 5 C(13) Bbb -0.0069 -0.920 -0.328 -0.307 -0.0056 -0.4052 0.9142 Bcc 0.0141 1.894 0.676 0.632 0.8269 0.5123 0.2321 Baa -0.0059 -0.788 -0.281 -0.263 -0.0850 0.7223 0.6864 6 C(13) Bbb -0.0037 -0.501 -0.179 -0.167 0.0429 -0.6856 0.7267 Bcc 0.0096 1.290 0.460 0.430 0.9955 0.0912 0.0273 Baa -0.0059 -3.147 -1.123 -1.050 0.2512 0.8801 0.4028 7 H(1) Bbb -0.0053 -2.837 -1.012 -0.946 -0.1938 -0.3620 0.9118 Bcc 0.0112 5.984 2.135 1.996 0.9483 -0.3071 0.0796 Baa -0.0043 -2.298 -0.820 -0.766 -0.0419 0.9991 0.0070 8 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 0.3387 0.0076 0.9409 Bcc 0.0086 4.573 1.632 1.525 0.9400 0.0418 -0.3387 Baa -0.0013 -0.168 -0.060 -0.056 -0.0218 0.5406 0.8410 9 C(13) Bbb -0.0010 -0.138 -0.049 -0.046 -0.0642 0.8387 -0.5408 Bcc 0.0023 0.306 0.109 0.102 0.9977 0.0658 -0.0164 Baa -0.0016 -0.839 -0.300 -0.280 -0.3274 -0.1322 0.9356 10 H(1) Bbb -0.0015 -0.800 -0.286 -0.267 -0.1664 0.9827 0.0807 Bcc 0.0031 1.640 0.585 0.547 0.9301 0.1293 0.3437 Baa -0.0009 -0.118 -0.042 -0.039 -0.0263 0.9399 0.3403 11 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.0453 -0.3412 0.9389 Bcc 0.0017 0.224 0.080 0.075 0.9986 0.0093 0.0515 Baa -0.0009 -0.476 -0.170 -0.159 0.2309 0.9724 0.0337 12 H(1) Bbb -0.0008 -0.450 -0.161 -0.150 -0.0896 -0.0132 0.9959 Bcc 0.0017 0.926 0.330 0.309 0.9688 -0.2330 0.0841 Baa -0.0006 -0.296 -0.106 -0.099 -0.0577 0.8893 0.4537 13 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.0728 -0.4570 0.8865 Bcc 0.0011 0.578 0.206 0.193 0.9957 0.0182 0.0911 Baa -0.0008 -0.434 -0.155 -0.145 0.1574 0.4725 0.8672 14 H(1) Bbb -0.0008 -0.416 -0.148 -0.139 -0.0385 0.8804 -0.4727 Bcc 0.0016 0.850 0.303 0.284 0.9868 -0.0410 -0.1568 Baa -0.0152 -2.033 -0.725 -0.678 -0.1387 0.9024 -0.4080 15 C(13) Bbb -0.0048 -0.644 -0.230 -0.215 0.9903 0.1232 -0.0641 Bcc 0.0200 2.677 0.955 0.893 0.0076 0.4130 0.9107 Baa -0.0093 -4.937 -1.762 -1.647 0.1507 0.7960 -0.5862 16 H(1) Bbb -0.0062 -3.332 -1.189 -1.112 0.9235 -0.3250 -0.2039 Bcc 0.0155 8.269 2.951 2.758 0.3528 0.5106 0.7841 Baa -0.0036 -1.947 -0.695 -0.649 -0.3654 0.8447 -0.3911 17 H(1) Bbb -0.0027 -1.463 -0.522 -0.488 -0.6789 0.0457 0.7329 Bcc 0.0064 3.410 1.217 1.137 0.6369 0.5333 0.5567 Baa -0.0051 -2.736 -0.976 -0.913 0.7531 -0.4245 -0.5026 18 H(1) Bbb -0.0047 -2.533 -0.904 -0.845 0.3557 0.9054 -0.2317 Bcc 0.0099 5.269 1.880 1.758 0.5535 -0.0043 0.8329 Baa -0.8731 63.175 22.542 21.073 0.7851 -0.5570 -0.2707 19 O(17) Bbb -0.7782 56.308 20.092 18.782 0.6192 0.7156 0.3233 Bcc 1.6513 -119.483 -42.635 -39.855 0.0136 -0.4214 0.9068 Baa -1.5233 110.223 39.330 36.767 0.9535 -0.2674 -0.1390 20 O(17) Bbb -1.4748 106.718 38.080 35.597 0.3010 0.8665 0.3981 Bcc 2.9981 -216.942 -77.410 -72.364 0.0140 -0.4215 0.9067 Baa -0.0013 0.094 0.034 0.031 -0.2419 0.3321 0.9117 21 O(17) Bbb -0.0013 0.092 0.033 0.031 -0.4006 0.8216 -0.4056 Bcc 0.0026 -0.186 -0.066 -0.062 0.8837 0.4634 0.0657 Baa -0.0011 -0.566 -0.202 -0.189 -0.4068 0.7948 -0.4504 22 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 -0.0845 0.4582 0.8848 Bcc 0.0021 1.125 0.402 0.375 0.9096 0.3980 -0.1193 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.5516 -0.0009 -0.0007 -0.0003 3.8707 5.0611 Low frequencies --- 47.9858 104.9270 135.5123 Diagonal vibrational polarizability: 61.9306673 13.2224613 28.2361734 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 -- 47.9393 104.9230 135.5105 Red. masses -- 3.6774 4.0182 3.4037 Frc consts -- 0.0050 0.0261 0.0368 IR Inten -- 3.0426 0.8663 0.0658 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.16 0.08 -0.06 -0.10 0.06 -0.09 -0.31 2 6 0.02 0.06 0.17 0.10 -0.08 0.02 0.17 0.02 -0.04 3 1 0.07 0.16 0.16 0.21 -0.12 0.04 0.50 0.09 -0.03 4 1 0.00 0.04 0.27 0.07 -0.08 0.08 0.01 0.07 0.23 5 6 -0.01 -0.01 0.06 0.01 -0.05 0.09 0.02 -0.01 -0.03 6 6 0.00 0.01 0.06 -0.01 -0.12 0.17 0.00 -0.10 0.08 7 1 0.04 0.03 0.13 0.02 -0.07 0.35 -0.01 -0.06 0.23 8 1 -0.04 -0.05 0.06 -0.07 -0.30 0.16 0.01 -0.26 0.08 9 6 0.01 0.09 -0.03 0.03 -0.01 0.00 0.00 -0.01 0.02 10 1 0.01 0.30 -0.02 0.18 -0.03 0.02 0.05 0.00 0.02 11 6 -0.01 -0.03 0.14 0.05 0.10 -0.18 0.04 0.07 -0.03 12 1 -0.03 0.04 0.37 0.17 0.07 -0.22 0.12 0.05 -0.04 13 1 0.00 0.04 0.04 0.07 0.15 -0.28 0.03 0.12 -0.05 14 1 -0.03 -0.27 0.14 -0.10 0.17 -0.20 0.01 0.09 -0.03 15 6 -0.07 -0.15 0.08 -0.04 0.02 0.08 -0.10 -0.03 -0.05 16 1 -0.09 -0.19 0.06 -0.03 0.11 0.02 -0.05 0.14 -0.12 17 1 -0.11 -0.16 0.18 0.00 -0.02 0.09 0.01 -0.17 0.04 18 1 -0.07 -0.19 0.00 -0.14 0.02 0.13 -0.31 -0.09 -0.06 19 8 0.01 0.03 -0.07 -0.01 -0.04 0.11 -0.02 0.10 -0.18 20 8 0.00 0.00 -0.08 0.00 0.15 -0.24 0.00 -0.03 0.23 21 8 0.06 0.02 -0.29 -0.11 0.01 -0.01 -0.10 -0.01 -0.01 22 1 0.00 -0.16 -0.32 -0.24 0.03 -0.04 -0.20 0.00 -0.03 4 5 6 A A A Frequencies -- 160.7896 228.6505 247.5933 Red. masses -- 3.7914 1.3131 1.0634 Frc consts -- 0.0578 0.0404 0.0384 IR Inten -- 4.3334 22.1049 0.6491 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.04 0.15 -0.23 -0.26 -0.26 0.04 0.06 0.07 2 6 0.04 -0.06 -0.01 -0.04 0.03 0.02 0.01 0.00 -0.01 3 1 -0.16 -0.08 -0.02 0.37 0.18 0.03 -0.09 -0.02 -0.01 4 1 0.16 -0.14 -0.14 -0.35 0.21 0.36 0.06 -0.03 -0.08 5 6 0.03 -0.09 -0.05 0.02 0.02 -0.01 0.01 0.00 -0.01 6 6 0.01 -0.09 -0.13 0.00 0.00 -0.04 0.00 0.01 0.00 7 1 0.04 -0.11 -0.18 -0.03 0.00 -0.09 0.00 0.00 -0.03 8 1 0.04 -0.02 -0.12 0.01 0.05 -0.04 0.02 0.03 0.00 9 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.01 0.00 -0.01 0.01 10 1 -0.18 0.00 -0.03 -0.04 -0.03 -0.01 0.01 -0.02 0.01 11 6 0.09 0.11 0.17 0.00 -0.03 0.04 -0.02 -0.01 -0.02 12 1 0.16 0.11 0.19 0.00 -0.01 0.10 0.22 0.10 0.48 13 1 -0.03 0.24 0.30 -0.01 0.01 0.02 0.06 0.30 -0.46 14 1 0.26 0.08 0.19 0.01 -0.09 0.04 -0.36 -0.47 -0.06 15 6 0.17 -0.13 -0.03 0.08 0.04 0.00 0.01 0.00 -0.01 16 1 0.17 -0.21 0.07 0.12 0.14 0.03 0.00 -0.06 0.01 17 1 0.14 -0.09 -0.08 0.17 -0.04 -0.02 -0.02 0.04 -0.02 18 1 0.29 -0.13 -0.07 0.00 0.01 -0.01 0.08 0.01 0.00 19 8 -0.09 0.01 0.03 0.03 -0.01 0.03 0.01 0.01 -0.02 20 8 -0.02 0.21 0.04 0.02 -0.01 -0.04 0.01 0.00 0.00 21 8 -0.16 0.01 -0.03 -0.05 -0.02 0.00 -0.02 0.00 0.04 22 1 -0.01 -0.01 -0.01 -0.46 0.04 -0.06 -0.11 0.04 0.03 7 8 9 A A A Frequencies -- 260.7805 285.0129 288.5315 Red. masses -- 1.9232 1.3321 1.0880 Frc consts -- 0.0771 0.0638 0.0534 IR Inten -- 1.4834 22.7941 84.7405 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.19 0.25 0.10 0.15 0.21 -0.07 -0.11 -0.18 2 6 0.05 0.07 0.05 0.02 0.05 0.04 0.03 0.01 0.01 3 1 -0.20 0.06 0.04 -0.18 0.05 0.03 0.29 0.09 0.02 4 1 0.19 -0.03 -0.09 0.15 -0.05 -0.07 -0.11 0.07 0.21 5 6 0.03 0.04 0.02 0.01 0.02 0.01 0.00 0.00 0.00 6 6 -0.02 -0.04 0.03 -0.02 -0.01 -0.02 -0.02 -0.02 -0.01 7 1 -0.09 -0.02 0.07 -0.04 -0.02 -0.05 -0.02 -0.01 0.01 8 1 -0.03 -0.08 0.03 -0.03 0.02 -0.02 -0.02 -0.02 -0.01 9 6 -0.04 -0.05 0.01 -0.03 -0.03 -0.02 -0.02 0.00 -0.01 10 1 -0.03 -0.03 0.01 -0.04 -0.04 -0.02 -0.04 -0.01 -0.01 11 6 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 12 1 -0.08 -0.05 -0.14 0.05 0.02 0.05 0.02 0.03 0.04 13 1 -0.05 -0.10 0.12 -0.02 0.06 0.01 -0.01 0.05 -0.07 14 1 0.05 0.12 0.01 0.01 -0.02 0.01 -0.07 -0.05 -0.02 15 6 0.05 0.08 0.02 0.02 0.05 0.00 0.03 0.01 0.00 16 1 -0.06 -0.29 0.05 0.16 0.52 -0.03 -0.02 -0.16 0.03 17 1 -0.22 0.38 -0.10 0.35 -0.28 0.06 -0.10 0.15 -0.04 18 1 0.45 0.21 0.10 -0.45 -0.06 -0.02 0.21 0.07 0.03 19 8 0.07 0.04 -0.06 0.04 0.00 0.01 0.00 0.00 0.02 20 8 0.04 -0.09 -0.03 0.02 -0.06 -0.03 -0.01 -0.02 -0.01 21 8 -0.13 -0.04 -0.03 -0.08 -0.02 -0.02 -0.04 0.00 0.00 22 1 -0.28 -0.05 -0.06 0.32 -0.07 0.05 0.80 -0.10 0.13 10 11 12 A A A Frequencies -- 313.1874 342.6587 358.3044 Red. masses -- 2.7786 2.4437 3.8292 Frc consts -- 0.1606 0.1691 0.2896 IR Inten -- 0.2446 6.0529 1.4370 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.07 0.16 0.26 0.22 -0.05 -0.11 -0.11 -0.04 2 6 -0.14 0.04 0.07 0.21 0.03 0.04 -0.07 -0.02 -0.04 3 1 -0.20 0.12 0.05 0.33 0.12 0.04 -0.08 -0.08 -0.03 4 1 -0.20 0.10 0.08 0.32 -0.14 0.20 -0.14 0.08 -0.10 5 6 -0.02 0.02 0.00 -0.01 -0.02 0.01 0.07 0.03 0.01 6 6 0.01 -0.04 -0.01 -0.02 0.03 -0.14 0.04 0.05 -0.07 7 1 -0.06 -0.04 -0.04 0.04 -0.02 -0.33 -0.02 0.00 -0.27 8 1 -0.02 -0.02 -0.01 -0.05 0.25 -0.14 0.04 0.25 -0.07 9 6 0.08 -0.12 -0.02 -0.03 -0.01 -0.07 -0.01 -0.05 -0.01 10 1 0.07 -0.13 -0.02 -0.11 -0.04 -0.07 -0.04 -0.06 -0.01 11 6 0.24 0.06 0.01 0.02 0.02 0.02 -0.01 -0.05 -0.01 12 1 0.51 0.05 0.07 0.07 0.03 0.07 -0.04 -0.05 -0.02 13 1 0.13 0.34 0.01 -0.03 0.11 0.05 0.00 -0.09 0.00 14 1 0.27 0.05 0.01 0.08 -0.02 0.02 0.00 -0.05 -0.01 15 6 -0.09 0.09 -0.01 -0.11 0.04 -0.01 -0.23 -0.05 0.00 16 1 -0.14 0.01 -0.09 -0.17 -0.04 -0.15 -0.33 -0.19 -0.26 17 1 -0.19 0.21 -0.05 -0.23 0.14 0.02 -0.42 0.00 0.25 18 1 -0.02 0.17 0.09 -0.09 0.10 0.07 -0.28 -0.07 -0.02 19 8 -0.05 0.03 -0.03 -0.04 -0.07 0.13 0.16 -0.01 0.08 20 8 -0.06 0.00 0.00 -0.06 -0.06 0.00 0.22 0.14 0.07 21 8 0.05 -0.11 -0.02 0.04 0.00 0.01 -0.14 -0.04 -0.03 22 1 0.08 -0.12 -0.01 -0.27 0.09 -0.04 0.12 -0.08 0.01 13 14 15 A A A Frequencies -- 411.3205 449.0020 474.0325 Red. masses -- 2.6030 2.5721 2.5447 Frc consts -- 0.2595 0.3055 0.3369 IR Inten -- 0.4050 2.7374 11.9775 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.13 0.35 0.02 0.19 0.16 0.01 0.00 0.01 2 6 -0.03 -0.05 0.17 -0.02 0.18 -0.01 0.00 -0.01 0.02 3 1 -0.10 0.22 0.13 -0.10 0.41 -0.05 0.04 0.06 0.01 4 1 -0.03 -0.11 0.31 0.03 0.09 0.10 0.01 -0.05 0.09 5 6 0.02 -0.15 -0.05 0.01 0.06 -0.15 -0.02 -0.04 -0.03 6 6 0.05 -0.07 -0.02 0.00 -0.06 0.06 -0.02 0.03 0.01 7 1 0.16 -0.06 0.05 -0.09 0.05 0.42 -0.04 -0.03 -0.21 8 1 0.06 -0.13 -0.02 0.06 -0.44 0.06 0.14 0.25 0.03 9 6 0.01 0.06 -0.02 0.01 0.01 0.02 -0.11 -0.03 0.17 10 1 -0.01 0.06 -0.02 0.03 0.02 0.02 -0.12 0.05 0.17 11 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.11 0.16 -0.01 12 1 -0.20 -0.01 0.02 0.01 0.00 0.00 0.19 0.06 -0.21 13 1 0.00 -0.16 -0.02 0.01 0.00 -0.04 -0.11 0.31 -0.15 14 1 -0.07 -0.08 -0.01 -0.04 0.01 -0.01 -0.34 0.42 -0.03 15 6 -0.02 0.12 -0.10 -0.01 -0.08 -0.17 0.03 0.00 -0.04 16 1 -0.02 0.25 -0.25 -0.04 -0.19 -0.15 0.05 0.05 0.00 17 1 -0.01 0.21 -0.31 -0.06 -0.11 -0.01 0.06 0.00 -0.11 18 1 -0.08 0.28 0.20 0.02 -0.17 -0.33 0.03 0.02 0.00 19 8 -0.02 -0.09 -0.07 0.00 -0.07 0.15 0.03 -0.04 -0.01 20 8 0.05 0.09 0.04 0.01 0.00 0.01 0.06 0.03 0.02 21 8 0.01 0.07 0.02 0.02 0.00 0.02 0.10 -0.13 -0.06 22 1 0.03 0.12 0.03 -0.02 0.00 0.01 -0.07 -0.37 -0.12 16 17 18 A A A Frequencies -- 496.3314 625.7330 768.9757 Red. masses -- 2.7518 2.8680 4.8581 Frc consts -- 0.3994 0.6616 1.6926 IR Inten -- 23.3901 0.0681 3.1087 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 0.04 -0.08 -0.36 0.19 0.03 -0.15 0.07 2 6 0.02 0.02 0.00 0.01 -0.05 0.03 0.01 -0.22 0.12 3 1 0.01 0.08 0.00 -0.19 -0.10 0.02 0.08 -0.22 0.13 4 1 0.04 -0.01 0.03 -0.19 0.22 -0.15 0.07 -0.33 0.21 5 6 0.02 0.00 -0.03 0.22 0.03 0.01 -0.14 -0.05 -0.02 6 6 0.14 0.09 0.05 0.11 -0.13 -0.09 -0.10 0.07 0.07 7 1 0.10 -0.01 -0.34 0.12 -0.11 -0.03 -0.10 0.03 -0.06 8 1 0.37 0.47 0.07 0.14 -0.15 -0.09 -0.10 0.18 0.07 9 6 0.14 0.01 0.18 -0.03 0.02 0.02 0.00 0.00 0.01 10 1 0.25 0.08 0.19 -0.15 0.04 0.01 0.12 0.01 0.02 11 6 0.05 -0.08 -0.03 -0.10 0.05 0.01 0.05 -0.03 -0.02 12 1 -0.08 -0.09 -0.13 -0.10 0.04 -0.04 0.09 -0.03 0.01 13 1 0.20 -0.30 -0.14 -0.04 0.01 -0.07 0.00 0.01 0.04 14 1 -0.13 0.01 -0.05 -0.22 0.10 0.00 0.13 -0.05 -0.01 15 6 0.01 0.00 -0.05 0.00 0.00 -0.01 -0.01 -0.04 -0.28 16 1 0.01 0.00 -0.05 -0.11 -0.06 -0.40 0.03 -0.04 -0.13 17 1 0.01 0.00 -0.05 -0.18 0.03 0.29 0.07 -0.04 -0.44 18 1 0.01 0.00 -0.05 -0.20 -0.02 0.01 0.10 -0.04 -0.31 19 8 -0.09 -0.03 0.01 -0.02 0.15 0.07 0.13 0.28 0.13 20 8 -0.11 -0.02 0.00 -0.11 -0.07 -0.03 -0.01 -0.05 -0.02 21 8 -0.14 0.00 -0.06 0.04 0.00 0.00 -0.01 0.02 0.00 22 1 0.04 -0.20 -0.05 -0.03 -0.02 -0.01 0.02 0.01 0.00 19 20 21 A A A Frequencies -- 803.0631 886.9810 902.2835 Red. masses -- 3.4382 2.7395 1.5675 Frc consts -- 1.3064 1.2699 0.7519 IR Inten -- 11.8603 6.8653 0.5695 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.26 0.13 0.02 0.16 -0.06 -0.03 -0.11 0.04 2 6 0.06 -0.10 0.09 -0.04 0.01 -0.02 0.02 0.07 -0.03 3 1 -0.01 -0.24 0.10 0.05 0.11 -0.03 -0.11 0.04 -0.03 4 1 -0.04 0.06 -0.07 0.07 -0.15 0.10 -0.10 0.24 -0.13 5 6 0.18 0.12 0.05 -0.07 -0.06 -0.03 0.03 -0.02 0.04 6 6 -0.03 0.25 0.10 0.20 0.08 0.01 -0.04 -0.10 0.12 7 1 -0.12 0.32 0.32 0.40 0.12 0.23 -0.01 -0.25 -0.42 8 1 -0.15 0.02 0.09 0.24 -0.16 0.01 -0.01 0.46 0.13 9 6 -0.03 -0.02 -0.08 0.06 0.04 -0.11 0.02 -0.02 -0.05 10 1 0.06 -0.12 -0.08 0.15 -0.16 -0.10 0.30 -0.04 -0.02 11 6 -0.04 0.01 -0.02 -0.11 0.11 -0.02 -0.06 0.05 -0.03 12 1 0.05 0.04 0.11 -0.34 0.22 0.24 -0.17 0.13 0.18 13 1 -0.21 0.20 0.17 -0.20 0.07 0.20 -0.19 0.08 0.20 14 1 0.22 -0.06 0.01 0.16 -0.15 0.01 0.24 -0.15 0.00 15 6 0.06 0.01 -0.12 -0.04 -0.01 0.04 -0.01 -0.02 -0.05 16 1 -0.01 -0.06 -0.33 0.01 0.04 0.17 0.01 0.01 0.00 17 1 -0.06 0.00 0.13 0.04 0.00 -0.13 0.03 -0.01 -0.14 18 1 -0.05 -0.06 -0.20 0.04 0.04 0.11 0.05 0.01 -0.03 19 8 -0.08 -0.12 -0.06 0.03 0.06 0.03 -0.01 -0.01 0.00 20 8 -0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 21 8 -0.03 -0.09 0.01 -0.03 -0.18 0.03 0.02 0.01 0.00 22 1 0.00 0.00 0.03 0.00 -0.03 0.05 0.03 0.11 0.01 22 23 24 A A A Frequencies -- 957.6509 963.0750 1017.0794 Red. masses -- 1.4379 1.6702 1.3179 Frc consts -- 0.7770 0.9127 0.8032 IR Inten -- 0.2755 3.8908 5.4919 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.12 0.27 -0.02 0.08 -0.13 -0.01 -0.30 0.16 2 6 0.00 -0.11 -0.03 -0.01 0.00 0.05 0.08 0.00 0.01 3 1 -0.04 0.34 -0.10 0.07 -0.25 0.09 -0.15 -0.03 0.00 4 1 0.03 -0.27 0.30 0.02 0.02 -0.09 -0.13 0.25 -0.11 5 6 0.00 0.05 -0.07 -0.01 0.05 0.05 0.00 0.03 0.02 6 6 -0.02 -0.03 0.01 -0.07 -0.04 -0.06 0.05 0.00 0.00 7 1 -0.12 -0.05 -0.11 -0.23 -0.02 -0.04 0.20 -0.01 0.02 8 1 0.04 0.07 0.01 -0.22 -0.06 -0.07 -0.12 0.01 -0.02 9 6 0.02 -0.01 0.00 0.10 0.05 0.01 -0.01 0.02 -0.04 10 1 0.11 -0.01 0.01 0.01 -0.01 0.00 -0.19 0.07 -0.05 11 6 -0.01 0.03 -0.01 0.04 0.13 0.03 0.01 -0.02 0.04 12 1 -0.14 0.07 0.07 -0.54 0.21 0.09 0.08 -0.07 -0.12 13 1 0.00 -0.04 0.04 0.34 -0.39 -0.14 0.08 -0.02 -0.12 14 1 0.04 -0.07 0.00 -0.23 -0.11 0.00 -0.19 0.13 0.02 15 6 0.00 0.11 0.05 0.00 0.00 -0.05 -0.11 0.03 -0.03 16 1 -0.05 -0.17 0.25 0.01 0.01 -0.03 0.03 0.04 0.54 17 1 0.00 -0.09 0.45 0.01 0.00 -0.06 0.18 -0.12 -0.26 18 1 0.04 -0.15 -0.41 0.02 -0.01 -0.07 0.24 -0.04 -0.26 19 8 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.00 -0.02 0.01 20 8 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.03 0.00 22 1 0.00 0.00 0.00 -0.03 -0.10 0.01 0.01 0.10 0.02 25 26 27 A A A Frequencies -- 1022.5463 1064.9540 1098.5378 Red. masses -- 1.8602 1.5871 1.8903 Frc consts -- 1.1460 1.0605 1.3440 IR Inten -- 4.4500 32.3307 11.5141 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.37 0.33 0.02 0.21 -0.05 0.04 -0.04 0.12 2 6 0.08 0.00 -0.10 -0.05 0.01 -0.04 0.00 -0.04 -0.04 3 1 -0.24 0.43 -0.18 0.06 0.15 -0.05 -0.01 0.18 -0.07 4 1 -0.16 0.18 0.06 0.06 -0.15 0.11 0.01 -0.12 0.13 5 6 0.02 -0.10 -0.06 0.00 -0.04 0.06 0.04 0.03 -0.03 6 6 -0.11 0.08 0.02 0.01 -0.02 0.09 -0.02 0.04 -0.01 7 1 0.00 0.09 0.07 0.23 -0.09 -0.11 -0.45 0.08 0.00 8 1 -0.21 0.05 0.01 -0.19 0.24 0.07 -0.05 -0.05 -0.01 9 6 -0.02 0.08 0.02 0.00 0.06 -0.10 0.15 -0.14 -0.05 10 1 -0.05 0.03 0.02 -0.17 0.26 -0.11 0.21 0.00 -0.04 11 6 0.07 0.01 -0.01 0.02 -0.02 0.07 -0.08 0.03 0.10 12 1 -0.12 0.04 0.02 0.10 -0.10 -0.19 0.00 -0.03 -0.09 13 1 0.18 -0.18 -0.06 0.15 -0.03 -0.19 -0.05 0.13 -0.06 14 1 0.03 -0.11 -0.02 -0.30 0.21 0.03 -0.35 0.28 0.07 15 6 0.02 -0.06 0.06 0.07 0.02 -0.03 -0.03 -0.07 0.03 16 1 0.01 0.07 -0.13 -0.02 -0.09 -0.26 0.03 0.13 0.01 17 1 -0.04 0.06 -0.07 -0.07 0.02 0.21 0.02 0.03 -0.27 18 1 -0.08 0.09 0.35 -0.09 -0.05 -0.10 0.03 0.10 0.31 19 8 0.01 0.03 0.02 0.00 0.01 -0.01 0.00 0.01 0.01 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 -0.06 0.01 -0.01 -0.08 0.01 -0.01 0.04 -0.02 22 1 -0.01 -0.13 0.01 0.04 0.40 0.07 0.04 0.37 0.02 28 29 30 A A A Frequencies -- 1150.6663 1167.8083 1191.4263 Red. masses -- 1.6580 1.9429 2.2969 Frc consts -- 1.2934 1.5611 1.9210 IR Inten -- 46.8341 20.6779 56.5829 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.16 0.06 -0.04 -0.15 -0.03 0.05 0.19 0.03 2 6 -0.05 -0.01 -0.07 0.06 0.05 0.01 -0.05 -0.02 -0.04 3 1 0.04 0.31 -0.11 -0.14 -0.06 0.01 0.09 0.20 -0.06 4 1 0.04 -0.18 0.17 -0.11 0.27 -0.15 0.04 -0.17 0.13 5 6 0.06 0.00 0.12 -0.11 -0.12 0.03 0.10 0.04 0.09 6 6 0.06 0.02 0.03 -0.04 0.04 -0.05 -0.05 -0.06 -0.10 7 1 0.24 0.01 0.05 0.27 0.03 0.07 0.04 -0.04 -0.02 8 1 -0.42 0.05 -0.01 -0.39 -0.12 -0.09 -0.43 -0.07 -0.13 9 6 -0.03 -0.11 0.00 0.15 -0.04 0.02 0.11 0.19 0.08 10 1 -0.29 -0.39 -0.03 0.23 -0.22 0.02 0.26 0.19 0.09 11 6 0.01 0.04 0.00 -0.07 -0.01 0.04 -0.07 -0.08 -0.03 12 1 -0.14 0.06 0.02 0.08 -0.03 -0.01 0.31 -0.09 0.04 13 1 0.07 -0.11 0.00 -0.13 0.16 0.03 -0.25 0.25 0.09 14 1 -0.07 -0.08 -0.01 -0.11 0.18 0.04 0.24 0.11 0.00 15 6 -0.02 -0.02 -0.05 0.06 0.07 -0.02 -0.05 -0.02 -0.03 16 1 0.01 0.02 0.01 -0.06 -0.19 -0.15 0.02 0.08 0.10 17 1 0.05 -0.03 -0.14 -0.06 0.00 0.34 0.07 -0.04 -0.20 18 1 0.06 -0.01 -0.06 -0.12 -0.11 -0.25 0.12 0.02 -0.01 19 8 0.00 0.01 -0.01 0.03 0.00 -0.01 -0.04 0.01 0.00 20 8 -0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 -0.01 21 8 0.01 0.09 -0.01 -0.02 0.03 0.00 -0.03 -0.06 0.03 22 1 -0.05 -0.41 -0.08 -0.02 -0.19 -0.03 -0.02 -0.19 0.02 31 32 33 A A A Frequencies -- 1273.8308 1293.7537 1311.7354 Red. masses -- 6.3327 1.9152 3.4170 Frc consts -- 6.0543 1.8887 3.4641 IR Inten -- 1.6679 4.2284 21.3042 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.14 -0.15 0.05 0.07 0.05 0.08 -0.24 0.31 2 6 -0.05 0.03 0.02 0.01 0.01 -0.05 0.07 -0.07 -0.06 3 1 0.12 -0.07 0.04 -0.08 0.22 -0.09 -0.18 0.08 -0.07 4 1 0.09 -0.06 -0.09 -0.10 0.10 0.03 -0.14 0.01 0.29 5 6 0.14 -0.10 -0.06 -0.01 -0.09 0.19 -0.22 0.27 0.13 6 6 0.00 0.01 0.02 0.00 0.04 -0.09 0.04 -0.08 -0.05 7 1 -0.51 0.04 -0.06 -0.17 0.11 0.15 0.25 -0.09 -0.03 8 1 -0.39 0.05 -0.02 0.25 -0.20 -0.05 0.24 -0.06 -0.03 9 6 0.00 0.04 0.03 -0.05 -0.07 0.10 0.01 0.03 -0.01 10 1 -0.09 0.14 0.02 0.08 0.34 0.12 0.04 0.03 -0.01 11 6 0.00 -0.01 -0.03 0.02 0.03 -0.05 -0.02 -0.01 0.00 12 1 0.02 0.01 0.04 -0.09 0.08 0.11 0.06 -0.02 -0.01 13 1 -0.04 0.03 0.03 -0.01 -0.08 0.10 -0.02 0.01 -0.02 14 1 0.08 -0.02 -0.01 0.09 -0.12 -0.04 0.05 0.01 0.01 15 6 -0.05 0.03 0.01 -0.01 0.03 -0.04 0.07 -0.08 -0.02 16 1 -0.02 -0.04 0.21 -0.04 -0.08 -0.06 0.05 0.12 -0.39 17 1 0.10 -0.10 0.02 0.08 -0.05 -0.06 -0.18 0.22 -0.19 18 1 0.11 0.01 -0.08 0.03 -0.08 -0.25 -0.16 -0.03 0.13 19 8 0.38 -0.11 -0.05 0.00 0.00 -0.01 0.11 -0.08 -0.04 20 8 -0.38 0.12 0.06 0.00 0.00 0.00 -0.08 0.05 0.02 21 8 0.00 -0.01 0.00 0.01 -0.02 -0.04 0.00 0.00 0.01 22 1 0.00 0.03 0.01 0.08 0.59 0.05 -0.01 -0.12 0.00 34 35 36 A A A Frequencies -- 1337.3201 1350.9063 1408.2826 Red. masses -- 1.3729 1.3766 1.3506 Frc consts -- 1.4466 1.4802 1.5782 IR Inten -- 3.3713 8.5290 21.3343 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 0.01 -0.05 -0.10 0.03 0.12 0.36 -0.22 2 6 -0.02 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.10 0.06 3 1 0.05 0.04 -0.01 0.08 -0.15 0.04 -0.01 0.36 -0.02 4 1 0.01 -0.02 0.00 0.12 -0.14 0.03 -0.21 0.28 -0.30 5 6 0.06 -0.02 0.04 0.03 0.06 -0.08 0.01 0.03 -0.06 6 6 -0.09 0.01 -0.03 -0.07 0.00 -0.02 -0.02 -0.01 0.01 7 1 0.23 0.01 0.06 0.73 -0.05 0.08 0.16 -0.02 0.00 8 1 0.42 -0.05 0.02 -0.27 0.04 -0.03 -0.04 0.04 0.01 9 6 -0.07 0.02 -0.06 -0.01 -0.08 0.08 0.02 -0.01 0.01 10 1 0.68 -0.26 -0.01 0.18 0.11 0.11 -0.11 -0.03 0.00 11 6 0.01 0.00 0.08 0.01 0.03 -0.02 0.01 0.00 -0.01 12 1 0.03 -0.08 -0.17 -0.02 0.05 0.08 -0.03 0.02 0.05 13 1 0.15 -0.05 -0.16 0.00 -0.11 0.11 -0.03 0.01 0.05 14 1 -0.12 0.02 0.05 -0.03 -0.06 -0.02 -0.03 0.03 -0.01 15 6 -0.03 0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.10 16 1 -0.05 -0.03 -0.05 0.03 0.07 0.06 -0.11 0.00 -0.34 17 1 0.11 -0.07 -0.09 -0.04 0.02 0.02 0.14 0.08 -0.36 18 1 0.10 -0.02 -0.09 0.02 0.04 0.11 0.04 -0.19 -0.27 19 8 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.01 22 1 -0.02 -0.17 -0.02 0.04 0.39 0.02 0.01 0.05 0.00 37 38 39 A A A Frequencies -- 1410.2989 1416.6004 1422.6282 Red. masses -- 1.4427 1.2771 1.2723 Frc consts -- 1.6907 1.5099 1.5171 IR Inten -- 14.7599 11.8255 29.6854 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.17 -0.13 0.00 0.01 0.01 0.12 0.31 -0.08 2 6 0.02 -0.05 0.03 0.00 0.00 0.00 0.00 -0.07 0.02 3 1 -0.08 0.18 -0.02 0.01 0.00 0.00 0.00 0.23 -0.03 4 1 -0.14 0.17 -0.12 0.00 0.00 0.00 -0.20 0.22 -0.14 5 6 -0.04 0.02 -0.03 0.01 -0.01 0.00 0.01 0.01 0.02 6 6 0.13 -0.01 -0.01 -0.03 0.00 0.00 -0.07 -0.01 -0.01 7 1 -0.21 0.03 -0.01 0.01 0.00 0.04 0.15 0.00 0.11 8 1 -0.50 0.02 -0.06 0.12 0.05 0.02 0.28 0.09 0.03 9 6 -0.11 0.00 0.01 0.06 0.01 0.02 0.04 0.01 0.01 10 1 0.53 -0.02 0.07 -0.25 -0.27 -0.02 -0.17 -0.20 -0.01 11 6 -0.01 0.03 0.03 -0.12 0.07 0.02 0.01 -0.02 -0.01 12 1 0.15 -0.05 -0.15 0.52 -0.06 -0.12 -0.10 0.03 0.09 13 1 0.11 -0.16 -0.06 0.22 -0.42 -0.21 -0.05 0.08 0.03 14 1 0.05 -0.17 0.03 0.42 -0.24 0.07 -0.06 0.12 -0.01 15 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.10 16 1 0.06 0.03 0.13 -0.01 -0.02 0.00 0.13 0.06 0.37 17 1 -0.12 0.02 0.17 0.01 0.00 -0.02 -0.17 -0.06 0.36 18 1 -0.06 0.08 0.16 -0.01 -0.01 -0.01 -0.02 0.20 0.31 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 22 1 0.01 0.10 0.01 0.01 0.16 0.00 0.01 0.07 0.00 40 41 42 A A A Frequencies -- 1431.3689 1481.7026 1488.2372 Red. masses -- 1.2453 1.0808 1.0451 Frc consts -- 1.5033 1.3980 1.3639 IR Inten -- 29.1462 0.2756 0.3973 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.07 -0.04 -0.07 -0.08 -0.20 0.04 0.16 -0.19 2 6 0.00 -0.02 0.01 0.01 0.01 0.01 0.03 0.00 -0.01 3 1 0.02 0.11 -0.01 -0.20 0.03 -0.01 -0.38 -0.18 0.00 4 1 -0.03 0.06 -0.09 0.08 -0.08 0.06 -0.16 0.04 0.36 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.03 0.02 0.00 0.00 -0.06 -0.05 0.00 0.00 0.01 7 1 0.14 -0.01 -0.05 -0.05 0.14 0.60 0.02 -0.02 -0.06 8 1 0.08 -0.09 0.01 0.03 0.61 -0.02 -0.03 -0.05 0.00 9 6 0.03 -0.09 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.79 -0.04 -0.01 0.07 0.00 -0.03 0.02 0.00 11 6 -0.03 0.04 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 12 1 0.09 -0.02 -0.14 -0.04 -0.05 -0.20 0.05 0.01 0.06 13 1 0.04 -0.09 -0.03 -0.07 0.11 0.06 0.00 -0.06 0.05 14 1 0.09 -0.20 0.01 -0.06 -0.20 0.00 -0.03 0.02 -0.01 15 6 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.04 0.00 0.00 16 1 0.04 0.06 0.09 -0.03 -0.07 -0.02 -0.06 0.11 -0.30 17 1 -0.06 0.00 0.09 0.06 -0.03 -0.04 0.21 -0.32 0.23 18 1 0.02 0.03 0.03 -0.03 0.00 0.01 0.48 0.17 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.05 -0.42 -0.01 -0.02 -0.04 0.00 0.01 -0.01 0.00 43 44 45 A A A Frequencies -- 1495.7061 1499.8162 1503.0557 Red. masses -- 1.0481 1.0607 1.0512 Frc consts -- 1.3815 1.4058 1.3993 IR Inten -- 1.2879 7.2361 6.0666 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 0.27 0.39 0.04 0.05 0.08 -0.05 -0.09 -0.05 2 6 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.23 -0.29 0.04 0.04 -0.06 0.01 0.00 0.09 -0.01 4 1 -0.28 0.19 0.16 -0.06 0.04 0.03 0.08 -0.05 -0.08 5 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.03 0.05 0.19 -0.06 -0.01 -0.05 8 1 -0.04 0.01 0.00 -0.01 0.20 -0.01 0.07 -0.04 0.01 9 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.01 0.03 -0.02 10 1 -0.03 0.01 0.00 0.10 0.13 -0.02 0.01 -0.07 -0.03 11 6 0.01 0.02 0.00 -0.02 -0.02 -0.03 0.02 0.03 -0.03 12 1 0.02 -0.06 -0.23 0.18 0.13 0.53 0.40 0.00 0.07 13 1 -0.10 0.06 0.17 0.12 -0.33 -0.02 -0.14 -0.33 0.58 14 1 -0.15 -0.28 -0.02 0.03 0.49 -0.01 -0.52 -0.14 -0.08 15 6 0.01 0.03 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 1 -0.11 -0.34 0.02 -0.08 -0.27 0.03 0.04 0.10 0.02 17 1 0.20 -0.12 -0.10 0.15 -0.08 -0.08 -0.07 0.05 0.03 18 1 -0.18 0.05 0.14 -0.17 0.04 0.11 0.03 -0.02 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.01 -0.12 -0.01 -0.01 -0.04 0.00 46 47 48 A A A Frequencies -- 1513.2332 1520.5403 3035.6929 Red. masses -- 1.0710 1.0617 1.0601 Frc consts -- 1.4449 1.4463 5.7561 IR Inten -- 7.4845 8.7092 7.5013 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.25 -0.10 0.11 0.06 0.41 -0.02 0.01 0.01 2 6 0.02 0.01 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 3 1 -0.30 -0.28 0.01 0.40 -0.13 0.03 0.00 -0.01 -0.05 4 1 -0.21 0.06 0.43 -0.10 0.13 -0.12 0.01 0.01 0.01 5 6 0.05 -0.03 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.02 -0.02 -0.02 0.00 -0.04 -0.06 7 1 0.01 0.01 0.02 -0.07 0.06 0.22 0.05 0.45 -0.14 8 1 0.01 0.02 0.01 -0.03 0.23 -0.01 -0.07 -0.02 0.81 9 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 10 1 0.04 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.02 0.01 0.05 0.01 0.02 0.07 -0.02 -0.15 0.05 13 1 0.01 -0.04 0.01 0.02 -0.03 -0.02 0.11 0.05 0.06 14 1 -0.02 0.05 0.00 0.02 0.07 0.00 0.02 0.01 -0.24 15 6 0.02 -0.02 0.02 -0.02 -0.03 0.02 0.00 0.00 0.00 16 1 0.13 0.21 0.22 0.09 0.44 -0.16 -0.02 0.01 0.00 17 1 -0.32 0.36 -0.13 -0.18 0.06 0.18 0.01 0.02 0.01 18 1 -0.20 -0.20 -0.24 0.37 -0.05 -0.18 0.01 -0.02 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3040.8850 3059.3631 3063.3176 Red. masses -- 1.0425 1.0362 1.0374 Frc consts -- 5.6800 5.7140 5.7356 IR Inten -- 24.3040 18.8037 4.6088 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.20 0.08 0.05 0.42 -0.16 -0.11 2 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 -0.04 3 1 0.00 0.00 -0.02 0.02 -0.05 -0.30 -0.04 0.11 0.64 4 1 0.01 0.01 0.00 0.14 0.13 0.06 -0.29 -0.28 -0.12 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 0.01 0.13 -0.04 0.00 0.00 0.00 0.00 0.05 -0.01 8 1 -0.02 -0.01 0.27 0.00 0.00 0.02 -0.01 0.00 0.05 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.11 -0.01 0.00 0.06 0.00 0.00 0.02 11 6 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.42 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.33 -0.15 -0.17 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 -0.07 -0.01 0.73 0.00 0.00 0.00 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.02 16 1 -0.01 0.00 0.00 0.41 -0.13 -0.08 0.19 -0.06 -0.04 17 1 0.00 0.01 0.00 -0.31 -0.34 -0.15 -0.14 -0.16 -0.07 18 1 0.00 -0.01 0.00 -0.11 0.53 -0.29 -0.05 0.25 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3080.2777 3093.0170 3118.7670 Red. masses -- 1.0873 1.0971 1.0975 Frc consts -- 6.0782 6.1837 6.2898 IR Inten -- 5.4912 15.2814 42.5229 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 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 0.00 0.00 0.00 0.01 4 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.03 -0.01 -0.05 0.05 0.00 -0.01 0.01 7 1 0.05 0.52 -0.15 0.06 0.63 -0.17 0.02 0.15 -0.04 8 1 0.02 0.00 -0.20 0.04 0.00 -0.43 0.01 0.00 -0.12 9 6 0.01 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.03 10 1 -0.07 -0.02 0.78 0.04 0.01 -0.49 0.03 0.01 -0.34 11 6 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.04 0.07 12 1 0.02 0.12 -0.04 -0.04 -0.24 0.07 0.08 0.60 -0.17 13 1 -0.12 -0.05 -0.06 0.12 0.06 0.05 -0.28 -0.13 -0.12 14 1 0.00 0.00 -0.05 -0.02 0.00 0.20 0.06 0.00 -0.57 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.01 17 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.05 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3138.9882 3141.3347 3142.4033 Red. masses -- 1.1020 1.1026 1.1008 Frc consts -- 6.3977 6.4105 6.4043 IR Inten -- 11.0028 16.8300 20.3846 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.07 -0.04 0.10 -0.04 -0.02 -0.56 0.21 0.12 2 6 -0.01 0.02 0.02 -0.01 0.01 0.01 0.03 -0.04 -0.07 3 1 0.01 -0.04 -0.23 0.01 -0.02 -0.12 -0.03 0.10 0.61 4 1 -0.10 -0.10 -0.04 -0.04 -0.04 -0.01 0.22 0.20 0.07 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 0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.03 11 6 0.00 0.00 0.00 -0.06 -0.07 -0.02 -0.01 -0.01 0.00 12 1 0.00 -0.03 0.01 0.06 0.51 -0.16 0.01 0.08 -0.02 13 1 -0.05 -0.02 -0.02 0.68 0.28 0.34 0.11 0.05 0.06 14 1 0.00 0.00 -0.01 -0.02 -0.01 0.11 0.00 0.00 0.03 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 -0.28 0.07 0.06 -0.01 0.00 0.00 -0.07 0.01 0.02 17 1 0.39 0.41 0.19 0.00 0.00 0.00 0.16 0.17 0.08 18 1 -0.12 0.56 -0.32 0.00 0.01 0.00 -0.04 0.19 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3152.3368 3162.9503 3872.1678 Red. masses -- 1.1023 1.1022 1.0660 Frc consts -- 6.4540 6.4970 9.4173 IR Inten -- 6.3217 3.9063 21.9377 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.03 0.02 0.50 -0.20 -0.12 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.08 -0.03 -0.02 0.00 0.00 0.00 3 1 0.01 -0.01 -0.06 -0.02 0.01 0.11 0.00 0.00 0.00 4 1 -0.11 -0.11 -0.04 0.55 0.54 0.21 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 16 1 0.75 -0.24 -0.17 0.12 -0.04 -0.03 0.00 0.00 0.00 17 1 0.33 0.38 0.17 0.08 0.09 0.04 0.00 0.00 0.00 18 1 0.01 -0.14 0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.11 0.98 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 588.793061990.407312138.67938 X 0.99917 -0.03940 -0.01071 Y 0.03886 0.99815 -0.04678 Z 0.01254 0.04633 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14710 0.04352 0.04050 Rotational constants (GHZ): 3.06515 0.90672 0.84386 Zero-point vibrational energy 499356.4 (Joules/Mol) 119.34904 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.97 150.96 194.97 231.34 328.98 (Kelvin) 356.23 375.20 410.07 415.13 450.61 493.01 515.52 591.80 646.01 682.03 714.11 900.29 1106.38 1155.43 1276.17 1298.18 1377.84 1385.65 1463.35 1471.21 1532.23 1580.55 1655.55 1680.21 1714.19 1832.76 1861.42 1887.29 1924.10 1943.65 2026.20 2029.10 2038.17 2046.84 2059.42 2131.84 2141.24 2151.98 2157.90 2162.56 2177.20 2187.72 4367.68 4375.15 4401.74 4407.43 4431.83 4450.16 4487.20 4516.30 4519.67 4521.21 4535.50 4550.77 5571.18 Zero-point correction= 0.190195 (Hartree/Particle) Thermal correction to Energy= 0.201206 Thermal correction to Enthalpy= 0.202151 Thermal correction to Gibbs Free Energy= 0.153646 Sum of electronic and zero-point Energies= -461.860223 Sum of electronic and thermal Energies= -461.849211 Sum of electronic and thermal Enthalpies= -461.848267 Sum of electronic and thermal Free Energies= -461.896771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.259 40.473 102.086 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.307 Vibrational 124.481 34.512 30.832 Vibration 1 0.595 1.978 4.901 Vibration 2 0.605 1.945 3.361 Vibration 3 0.613 1.918 2.866 Vibration 4 0.622 1.890 2.540 Vibration 5 0.651 1.797 1.890 Vibration 6 0.661 1.767 1.748 Vibration 7 0.669 1.744 1.657 Vibration 8 0.683 1.701 1.503 Vibration 9 0.685 1.695 1.483 Vibration 10 0.701 1.649 1.345 Vibration 11 0.722 1.590 1.200 Vibration 12 0.733 1.558 1.129 Vibration 13 0.775 1.446 0.922 Vibration 14 0.808 1.363 0.799 Vibration 15 0.831 1.308 0.726 Vibration 16 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.212724D-70 -70.672183 -162.728715 Total V=0 0.647389D+17 16.811165 38.709138 Vib (Bot) 0.310999D-84 -84.507240 -194.585112 Vib (Bot) 1 0.431302D+01 0.634782 1.461639 Vib (Bot) 2 0.195408D+01 0.290942 0.669919 Vib (Bot) 3 0.150231D+01 0.176758 0.407001 Vib (Bot) 4 0.125702D+01 0.099344 0.228747 Vib (Bot) 5 0.861902D+00 -0.064542 -0.148613 Vib (Bot) 6 0.789171D+00 -0.102829 -0.236773 Vib (Bot) 7 0.744523D+00 -0.128122 -0.295011 Vib (Bot) 8 0.672776D+00 -0.172130 -0.396343 Vib (Bot) 9 0.663311D+00 -0.178283 -0.410511 Vib (Bot) 10 0.602648D+00 -0.219936 -0.506422 Vib (Bot) 11 0.540982D+00 -0.266817 -0.614369 Vib (Bot) 12 0.512127D+00 -0.290623 -0.669183 Vib (Bot) 13 0.429707D+00 -0.366828 -0.844652 Vib (Bot) 14 0.382239D+00 -0.417665 -0.961709 Vib (Bot) 15 0.354617D+00 -0.450240 -1.036716 Vib (Bot) 16 0.332213D+00 -0.478584 -1.101980 Vib (V=0) 0.946471D+03 2.976107 6.852741 Vib (V=0) 1 0.484191D+01 0.685017 1.577309 Vib (V=0) 2 0.251703D+01 0.400889 0.923081 Vib (V=0) 3 0.208333D+01 0.318757 0.733966 Vib (V=0) 4 0.185282D+01 0.267832 0.616706 Vib (V=0) 5 0.149643D+01 0.175057 0.403083 Vib (V=0) 6 0.143423D+01 0.156620 0.360630 Vib (V=0) 7 0.139684D+01 0.145145 0.334210 Vib (V=0) 8 0.133823D+01 0.126530 0.291347 Vib (V=0) 9 0.133065D+01 0.124064 0.285669 Vib (V=0) 10 0.128306D+01 0.108247 0.249249 Vib (V=0) 11 0.123666D+01 0.092249 0.212411 Vib (V=0) 12 0.121573D+01 0.084838 0.195347 Vib (V=0) 13 0.115928D+01 0.064188 0.147798 Vib (V=0) 14 0.112937D+01 0.052836 0.121660 Vib (V=0) 15 0.111299D+01 0.046490 0.107048 Vib (V=0) 16 0.110030D+01 0.041513 0.095587 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.566724D+06 5.753372 13.247628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006509 0.000003115 0.000000553 2 6 -0.000013214 -0.000020381 0.000002287 3 1 0.000001641 0.000003530 -0.000008433 4 1 0.000004597 0.000008706 0.000000529 5 6 0.000059719 0.000046903 0.000019456 6 6 -0.000012979 -0.000000934 0.000007213 7 1 -0.000003479 -0.000007896 -0.000002454 8 1 0.000003408 -0.000002311 -0.000008760 9 6 -0.000003186 0.000010415 0.000000569 10 1 -0.000000771 -0.000000724 0.000007712 11 6 -0.000000756 -0.000002245 -0.000000121 12 1 0.000002316 -0.000007249 0.000000111 13 1 0.000003970 0.000003283 0.000002762 14 1 0.000002613 -0.000000305 -0.000006302 15 6 -0.000006836 -0.000017560 -0.000012510 16 1 -0.000007079 0.000003571 0.000006230 17 1 0.000003708 0.000006569 0.000005049 18 1 0.000002016 -0.000002916 0.000006288 19 8 -0.000120274 -0.000010790 -0.000003330 20 8 0.000094543 -0.000023477 -0.000011057 21 8 -0.000004773 0.000001471 0.000009899 22 1 0.000001327 0.000009225 -0.000015693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120274 RMS 0.000022396 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097110 RMS 0.000011274 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 --- 0.00189 0.00207 0.00287 0.00309 0.00384 Eigenvalues --- 0.00459 0.00763 0.03413 0.03765 0.04023 Eigenvalues --- 0.04251 0.04481 0.04494 0.04499 0.04562 Eigenvalues --- 0.04618 0.04705 0.05550 0.06713 0.07003 Eigenvalues --- 0.07179 0.07718 0.11073 0.12297 0.12354 Eigenvalues --- 0.12636 0.13325 0.13401 0.13832 0.14364 Eigenvalues --- 0.14724 0.14882 0.16310 0.17992 0.18627 Eigenvalues --- 0.19841 0.20649 0.21232 0.23321 0.27317 Eigenvalues --- 0.29039 0.29577 0.31842 0.32933 0.33069 Eigenvalues --- 0.33529 0.33724 0.33903 0.34069 0.34180 Eigenvalues --- 0.34323 0.34566 0.34732 0.34978 0.35066 Eigenvalues --- 0.35583 0.37547 0.37682 0.53570 0.53991 Angle between quadratic step and forces= 71.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020540 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 0.00001 0.00000 0.00002 0.00002 2.05650 R2 2.06030 0.00001 0.00000 0.00002 0.00002 2.06032 R3 2.05469 0.00001 0.00000 0.00003 0.00003 2.05473 R4 2.86653 0.00000 0.00000 -0.00004 -0.00004 2.86649 R5 2.88910 -0.00001 0.00000 -0.00008 -0.00008 2.88903 R6 2.86722 0.00000 0.00000 -0.00002 -0.00002 2.86720 R7 2.81506 0.00004 0.00000 0.00038 0.00038 2.81543 R8 2.06455 0.00001 0.00000 0.00002 0.00002 2.06457 R9 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R10 2.88640 0.00000 0.00000 0.00001 0.00001 2.88641 R11 2.06110 0.00001 0.00000 0.00002 0.00002 2.06112 R12 2.87425 0.00001 0.00000 0.00004 0.00004 2.87429 R13 2.68431 0.00001 0.00000 0.00001 0.00001 2.68432 R14 2.05990 0.00001 0.00000 0.00002 0.00002 2.05993 R15 2.05736 0.00000 0.00000 0.00001 0.00001 2.05737 R16 2.06556 0.00001 0.00000 0.00002 0.00002 2.06558 R17 2.05630 0.00001 0.00000 0.00003 0.00003 2.05633 R18 2.05772 0.00001 0.00000 0.00003 0.00003 2.05775 R19 2.06037 0.00001 0.00000 0.00001 0.00001 2.06038 R20 2.44915 -0.00010 0.00000 -0.00022 -0.00022 2.44893 R21 1.81228 0.00002 0.00000 0.00003 0.00003 1.81231 A1 1.89739 0.00000 0.00000 0.00000 0.00000 1.89740 A2 1.90654 0.00000 0.00000 -0.00004 -0.00004 1.90650 A3 1.92122 0.00000 0.00000 0.00000 0.00000 1.92122 A4 1.90061 -0.00001 0.00000 -0.00006 -0.00006 1.90055 A5 1.93074 0.00001 0.00000 0.00006 0.00006 1.93080 A6 1.90705 0.00000 0.00000 0.00004 0.00004 1.90709 A7 1.98817 0.00000 0.00000 0.00014 0.00014 1.98831 A8 1.95682 0.00000 0.00000 0.00007 0.00007 1.95689 A9 1.88154 0.00000 0.00000 -0.00012 -0.00012 1.88142 A10 1.97653 0.00000 0.00000 0.00005 0.00005 1.97659 A11 1.76387 0.00000 0.00000 -0.00006 -0.00006 1.76381 A12 1.88098 0.00000 0.00000 -0.00012 -0.00012 1.88087 A13 1.87555 0.00000 0.00000 0.00000 0.00000 1.87555 A14 1.90235 0.00001 0.00000 0.00004 0.00004 1.90240 A15 2.03522 -0.00001 0.00000 -0.00006 -0.00006 2.03516 A16 1.85927 0.00000 0.00000 -0.00003 -0.00003 1.85924 A17 1.87814 0.00001 0.00000 0.00008 0.00008 1.87822 A18 1.90533 0.00000 0.00000 -0.00002 -0.00002 1.90531 A19 1.90344 0.00000 0.00000 0.00000 0.00000 1.90344 A20 1.93536 0.00000 0.00000 0.00001 0.00001 1.93537 A21 1.96830 0.00000 0.00000 -0.00003 -0.00003 1.96827 A22 1.89631 0.00000 0.00000 -0.00002 -0.00002 1.89629 A23 1.81898 0.00000 0.00000 0.00000 0.00000 1.81898 A24 1.93650 0.00001 0.00000 0.00004 0.00004 1.93654 A25 1.93935 0.00000 0.00000 0.00001 0.00001 1.93937 A26 1.92186 0.00000 0.00000 -0.00001 -0.00001 1.92185 A27 1.92984 0.00000 0.00000 0.00002 0.00002 1.92986 A28 1.89693 0.00000 0.00000 -0.00001 -0.00001 1.89692 A29 1.88202 0.00000 0.00000 -0.00001 -0.00001 1.88201 A30 1.89259 0.00000 0.00000 -0.00001 -0.00001 1.89258 A31 1.91442 0.00000 0.00000 0.00004 0.00004 1.91446 A32 1.91520 0.00000 0.00000 0.00001 0.00001 1.91520 A33 1.93978 0.00001 0.00000 0.00004 0.00004 1.93983 A34 1.89302 0.00000 0.00000 -0.00006 -0.00006 1.89297 A35 1.89991 0.00000 0.00000 0.00000 0.00000 1.89991 A36 1.90080 0.00000 0.00000 -0.00003 -0.00003 1.90077 A37 1.98189 -0.00002 0.00000 -0.00003 -0.00003 1.98186 A38 1.89456 0.00001 0.00000 0.00006 0.00006 1.89462 D1 3.01614 0.00000 0.00000 -0.00042 -0.00042 3.01572 D2 -0.99355 0.00000 0.00000 -0.00016 -0.00016 -0.99371 D3 1.07400 0.00000 0.00000 -0.00034 -0.00034 1.07366 D4 0.91883 0.00000 0.00000 -0.00046 -0.00046 0.91837 D5 -3.09087 0.00000 0.00000 -0.00020 -0.00020 -3.09106 D6 -1.02331 0.00000 0.00000 -0.00038 -0.00038 -1.02369 D7 -1.17339 0.00000 0.00000 -0.00045 -0.00045 -1.17384 D8 1.10010 0.00000 0.00000 -0.00019 -0.00019 1.09991 D9 -3.11553 0.00000 0.00000 -0.00037 -0.00037 -3.11590 D10 -2.77336 0.00000 0.00000 0.00002 0.00002 -2.77334 D11 -0.76503 0.00000 0.00000 0.00000 0.00000 -0.76503 D12 1.40118 0.00000 0.00000 -0.00004 -0.00004 1.40114 D13 1.24616 0.00000 0.00000 -0.00026 -0.00026 1.24591 D14 -3.02870 0.00000 0.00000 -0.00027 -0.00027 -3.02897 D15 -0.86249 0.00000 0.00000 -0.00031 -0.00031 -0.86280 D16 -0.76082 0.00000 0.00000 -0.00011 -0.00011 -0.76093 D17 1.24750 0.00000 0.00000 -0.00012 -0.00012 1.24738 D18 -2.86947 0.00000 0.00000 -0.00016 -0.00016 -2.86964 D19 1.06348 -0.00001 0.00000 -0.00013 -0.00013 1.06335 D20 -1.01445 0.00000 0.00000 -0.00009 -0.00009 -1.01454 D21 -3.11789 0.00000 0.00000 -0.00008 -0.00008 -3.11797 D22 -2.94025 0.00000 0.00000 0.00017 0.00017 -2.94008 D23 1.26501 0.00000 0.00000 0.00021 0.00021 1.26522 D24 -0.83844 0.00000 0.00000 0.00022 0.00022 -0.83822 D25 -1.00441 0.00000 0.00000 0.00005 0.00005 -1.00435 D26 -3.08234 0.00000 0.00000 0.00010 0.00010 -3.08224 D27 1.09740 0.00000 0.00000 0.00011 0.00011 1.09751 D28 -1.02759 0.00000 0.00000 -0.00004 -0.00004 -1.02762 D29 -3.11807 0.00000 0.00000 -0.00011 -0.00011 -3.11818 D30 1.08797 0.00000 0.00000 -0.00009 -0.00009 1.08788 D31 1.00205 0.00000 0.00000 -0.00009 -0.00009 1.00197 D32 3.08952 0.00000 0.00000 -0.00010 -0.00010 3.08942 D33 -1.00983 0.00000 0.00000 -0.00007 -0.00007 -1.00990 D34 -1.10523 0.00000 0.00000 -0.00010 -0.00010 -1.10533 D35 0.98224 0.00000 0.00000 -0.00012 -0.00012 0.98212 D36 -3.11711 0.00000 0.00000 -0.00008 -0.00008 -3.11719 D37 -3.11645 0.00000 0.00000 -0.00010 -0.00010 -3.11654 D38 -1.02898 0.00000 0.00000 -0.00011 -0.00011 -1.02909 D39 1.15486 0.00000 0.00000 -0.00008 -0.00008 1.15478 D40 -1.03955 0.00000 0.00000 0.00003 0.00003 -1.03952 D41 3.14091 0.00000 0.00000 0.00005 0.00005 3.14095 D42 1.04974 0.00000 0.00000 0.00005 0.00005 1.04979 D43 1.05218 0.00000 0.00000 0.00003 0.00003 1.05221 D44 -1.05055 0.00000 0.00000 0.00004 0.00004 -1.05051 D45 3.14147 0.00000 0.00000 0.00004 0.00004 3.14151 D46 3.04200 0.00000 0.00000 0.00004 0.00004 3.04203 D47 0.93927 0.00000 0.00000 0.00005 0.00005 0.93932 D48 -1.15190 0.00000 0.00000 0.00005 0.00005 -1.15185 D49 -1.16251 0.00000 0.00000 0.00040 0.00040 -1.16210 D50 3.05861 0.00000 0.00000 0.00042 0.00042 3.05903 D51 1.02071 0.00000 0.00000 0.00042 0.00042 1.02113 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-2.995143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5288 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5173 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0945 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5274 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0907 -DE/DX = 0.0 ! ! R12 R(9,11) 1.521 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4205 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0901 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.093 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0881 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0889 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0903 -DE/DX = 0.0 ! ! R20 R(19,20) 1.296 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.7127 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.2366 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0777 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.897 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.6234 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.266 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.914 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.1178 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.8045 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.247 -DE/DX = 0.0 ! ! A11 A(6,5,19) 101.0625 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.7725 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.4611 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.9968 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.6097 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.5284 -DE/DX = 0.0 ! ! A17 A(7,6,9) 107.6095 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1676 -DE/DX = 0.0 ! ! A19 A(6,9,10) 109.0591 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.8881 -DE/DX = 0.0 ! ! A21 A(6,9,21) 112.7754 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.6506 -DE/DX = 0.0 ! ! A23 A(10,9,21) 104.2199 -DE/DX = 0.0 ! ! A24 A(11,9,21) 110.9531 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1168 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.1145 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.5715 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6862 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.8319 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.4373 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.6882 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.7327 -DE/DX = 0.0 ! ! A33 A(5,15,18) 111.1414 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.4623 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.8566 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.908 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.554 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.5505 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 172.8123 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -56.9263 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) 61.5359 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 52.645 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) -177.0936 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) -58.6313 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -67.2304 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) 63.031 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) -178.5067 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -158.9016 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -43.8332 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 80.2814 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 71.3999 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) -173.5317 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -49.417 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) -43.5917 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 71.4767 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -164.4087 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 60.933 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -58.1236 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) -178.6421 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -168.4639 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 72.4795 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -48.039 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -57.5483 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -176.6049 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 62.8766 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -58.8764 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -178.6522 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 62.3359 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 57.4135 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) 177.0166 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) -57.8588 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -63.3247 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 56.2784 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.5971 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -178.5593 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -58.9561 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) 66.1684 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) -59.5618 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) 179.9607 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) 60.1457 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) 60.2856 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -60.1919 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 179.9932 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) 174.2935 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 53.816 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -65.9989 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -66.6069 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) 175.2454 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 3 days 20 hours 28 minutes 56.4 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 20:32:49 2018.