Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9427558/Gau-57298.inp" -scrdir="/scratch/9427558/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 57303. 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 28-Mar-2018 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=42-mha-14-ts19-avtz.chk ------------------------------------------------------------------- # opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ---- M019 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.2549 1.2304 0.12811 1 -2.76244 1.45555 -0.81892 1 -1.57778 2.05961 0.36032 1 -3.009 1.18409 0.92158 6 -1.49533 -0.10415 0.0499 6 -0.31911 -0.04562 -0.97744 1 -0.20048 -1.01505 -1.47376 1 -0.46171 0.71228 -1.75702 6 0.93206 0.22271 -0.12681 1 0.37542 -0.07327 0.96861 6 1.48912 1.62859 -0.06107 1 0.70205 2.32662 0.23664 1 1.86261 1.92505 -1.05193 1 2.31076 1.70049 0.65508 6 -2.46136 -1.25673 -0.25516 1 -1.92463 -2.21125 -0.2614 1 -2.9406 -1.11483 -1.2325 1 -3.24792 -1.30982 0.506 8 -0.86397 -0.37992 1.30708 8 1.85747 -0.77287 -0.4558 8 3.06488 -0.6227 0.34884 1 3.0637 -1.48678 0.80125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5376 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5628 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4336 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5366 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.2639 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5137 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.3985 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0958 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.4587 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9754 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2643 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3732 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.2558 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.6928 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2503 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.887 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.8845 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.5517 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 109.8722 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.7933 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.6091 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8845 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 110.2533 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.2884 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.8013 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 107.6737 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.4906 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 112.2566 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 94.6055 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 119.0722 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 106.5154 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.9957 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 109.1845 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 115.3338 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.8695 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.6496 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.4965 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5268 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.7209 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.5144 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.3207 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.7776 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4979 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.758 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.2722 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.1385 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 110.1618 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 99.4191 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 65.2594 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -60.0423 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) -179.0056 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -55.5433 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.1549 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 60.1916 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -174.7157 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 59.9826 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -58.9808 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -145.2811 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -24.5421 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 98.1578 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -20.6673 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 100.0718 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -137.2284 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 95.8204 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -143.4406 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -20.7407 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.2301 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 62.2877 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -57.5351 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.4167 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -63.0656 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.1116 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -57.0683 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.5505 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 62.6267 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 15.0796 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -100.8518 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 126.6563 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -102.6893 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 141.3793 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) 8.8874 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 138.4456 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 22.5142 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -109.9777 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 53.4851 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -65.7104 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 174.0903 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -53.9765 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -173.172 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 66.6287 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -177.9749 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 62.8296 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -57.3697 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -177.8439 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) -76.7839 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 47.6391 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 120.0937 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 118 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254895 1.230400 0.128106 2 1 0 -2.762442 1.455549 -0.818915 3 1 0 -1.577778 2.059609 0.360322 4 1 0 -3.008998 1.184090 0.921582 5 6 0 -1.495328 -0.104148 0.049898 6 6 0 -0.319113 -0.045615 -0.977444 7 1 0 -0.200479 -1.015053 -1.473763 8 1 0 -0.461706 0.712275 -1.757024 9 6 0 0.932058 0.222710 -0.126813 10 1 0 0.375419 -0.073268 0.968611 11 6 0 1.489122 1.628591 -0.061070 12 1 0 0.702051 2.326620 0.236637 13 1 0 1.862612 1.925049 -1.051927 14 1 0 2.310762 1.700489 0.655075 15 6 0 -2.461359 -1.256733 -0.255156 16 1 0 -1.924629 -2.211250 -0.261402 17 1 0 -2.940598 -1.114834 -1.232496 18 1 0 -3.247925 -1.309824 0.506002 19 8 0 -0.863968 -0.379918 1.307080 20 8 0 1.857474 -0.772869 -0.455802 21 8 0 3.064882 -0.622701 0.348836 22 1 0 3.063695 -1.486779 0.801250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097791 0.000000 3 H 1.095445 1.777334 0.000000 4 H 1.095637 1.778710 1.769163 0.000000 5 C 1.537555 2.189308 2.187466 2.170389 0.000000 6 C 2.568600 2.872017 2.793890 3.514819 1.562799 7 H 3.439283 3.618889 3.835931 4.296706 2.197254 8 H 2.652866 2.593432 2.746649 3.726424 2.236043 9 C 3.352177 3.955784 3.148138 4.189905 2.455660 10 H 3.053613 3.921569 2.955361 3.610739 2.084390 11 C 3.769882 4.322045 3.125576 4.625610 3.452773 12 H 3.155473 3.725006 2.298742 3.942893 3.282069 13 H 4.339226 4.654659 3.721403 5.308139 4.075220 14 H 4.619946 5.288671 3.916196 5.351405 4.255499 15 C 2.524945 2.786566 3.486783 2.764460 1.534512 16 H 3.479331 3.802390 4.329790 3.755481 2.172806 17 H 2.796703 2.609532 3.804134 3.151156 2.180556 18 H 2.753480 3.104575 3.763468 2.539567 2.175611 19 O 2.432649 3.390132 2.712410 2.682514 1.433587 20 O 4.611465 5.142113 4.526582 5.423046 3.456038 21 O 5.637618 6.296068 5.361829 6.362747 4.599323 22 H 6.010290 6.725035 5.857863 6.635181 4.822954 6 7 8 9 10 6 C 0.000000 7 H 1.095544 0.000000 8 H 1.096574 1.769785 0.000000 9 C 1.536555 2.151504 2.199964 0.000000 10 H 2.066463 2.680263 2.957523 1.263884 0.000000 11 C 2.629148 3.440829 2.742558 1.513652 2.279671 12 H 2.853816 3.860933 2.816935 2.147426 2.530205 13 H 2.940916 3.616419 2.714855 2.149354 3.207427 14 H 3.553905 4.267605 3.805439 2.167027 2.643874 15 C 2.564708 2.579727 3.182957 3.704120 3.308399 16 H 2.789332 2.423510 3.595000 3.755388 3.372554 17 H 2.842616 2.752529 3.123838 4.243704 4.114086 18 H 3.518064 3.645996 4.119853 4.496818 3.856384 19 O 2.372272 2.928601 3.277718 2.375904 1.320862 20 O 2.353410 2.308694 3.045887 1.398501 2.171378 21 O 3.680145 3.760105 4.318985 2.343054 2.814109 22 H 4.084617 4.006625 4.879452 2.885746 3.041850 11 12 13 14 15 11 C 0.000000 12 H 1.093323 0.000000 13 H 1.099627 1.780044 0.000000 14 H 1.092303 1.776255 1.779079 0.000000 15 C 4.895821 4.805147 5.427274 5.687427 0.000000 16 H 5.141810 5.266854 5.663664 5.837822 1.095089 17 H 5.340509 5.222150 5.687207 6.250260 1.097724 18 H 5.603166 5.375741 6.245729 6.323228 1.095840 19 O 3.382747 3.305089 4.279255 3.851248 2.400217 20 O 2.461403 3.379542 2.762997 2.749003 4.350483 21 O 2.778373 3.780748 3.146207 2.461644 5.595189 22 H 3.595609 4.520859 4.064165 3.278254 5.629843 16 17 18 19 20 16 H 0.000000 17 H 1.782511 0.000000 18 H 1.775553 1.776189 0.000000 19 O 2.634182 3.361836 2.681362 0.000000 20 O 4.051053 4.872544 5.222881 3.266253 0.000000 21 O 5.271726 6.229655 6.352037 4.051301 1.458707 22 H 5.151453 6.350276 6.320999 4.111878 1.882768 21 22 21 O 0.000000 22 H 0.975352 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 6 0 -2.254895 1.230400 0.128106 2 1 0 -2.762442 1.455549 -0.818915 3 1 0 -1.577778 2.059609 0.360322 4 1 0 -3.008998 1.184090 0.921582 5 6 0 -1.495328 -0.104148 0.049898 6 6 0 -0.319113 -0.045615 -0.977444 7 1 0 -0.200479 -1.015053 -1.473763 8 1 0 -0.461706 0.712275 -1.757024 9 6 0 0.932058 0.222710 -0.126813 10 1 0 0.375419 -0.073268 0.968611 11 6 0 1.489122 1.628591 -0.061070 12 1 0 0.702051 2.326620 0.236637 13 1 0 1.862612 1.925049 -1.051927 14 1 0 2.310762 1.700489 0.655075 15 6 0 -2.461359 -1.256733 -0.255156 16 1 0 -1.924629 -2.211250 -0.261402 17 1 0 -2.940598 -1.114834 -1.232496 18 1 0 -3.247925 -1.309824 0.506002 19 8 0 -0.863968 -0.379918 1.307080 20 8 0 1.857474 -0.772869 -0.455802 21 8 0 3.064882 -0.622701 0.348836 22 1 0 3.063695 -1.486779 0.801250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8647842 0.9451267 0.8469763 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 501.0777904779 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 = 501.0637628092 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.24D-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) = -461.987941438 A.U. after 20 cycles NFock= 20 Conv=0.48D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7593 S= 0.5046 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7593, 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 0.11006575D+03 **** Warning!!: The largest beta MO coefficient is 0.10908902D+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 nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 1.77D-01 1.54D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.28D-03 2.38D-02. 63 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.63D-04 3.05D-03. 63 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.29D-06 2.46D-04. 63 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.06D-08 2.55D-05. 63 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 8.54D-10 2.30D-06. 63 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-11 2.39D-07. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.35D-13 2.57D-08. 16 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-14 6.34D-09. 15 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 2.76D-14 9.61D-09. 6 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 4.66D-15 3.60D-09. 6 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.68D-14 8.15D-09. 5 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 5.79D-15 3.73D-09. 5 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 9.12D-15 4.66D-09. 5 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 8.57D-15 4.58D-09. 5 vectors produced by pass 15 Test12= 7.16D-14 1.45D-09 XBig12= 8.61D-15 6.64D-09. 5 vectors produced by pass 16 Test12= 7.16D-14 1.45D-09 XBig12= 1.62D-14 5.70D-09. 5 vectors produced by pass 17 Test12= 7.16D-14 1.45D-09 XBig12= 1.32D-14 4.94D-09. 5 vectors produced by pass 18 Test12= 7.16D-14 1.45D-09 XBig12= 1.51D-14 6.48D-09. 5 vectors produced by pass 19 Test12= 7.16D-14 1.45D-09 XBig12= 2.46D-14 7.43D-09. 5 vectors produced by pass 20 Test12= 7.16D-14 1.45D-09 XBig12= 8.02D-15 4.56D-09. 5 vectors produced by pass 21 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-14 6.16D-09. 5 vectors produced by pass 22 Test12= 7.16D-14 1.45D-09 XBig12= 1.37D-14 6.98D-09. 5 vectors produced by pass 23 Test12= 7.16D-14 1.45D-09 XBig12= 1.38D-14 5.84D-09. 5 vectors produced by pass 24 Test12= 7.16D-14 1.45D-09 XBig12= 7.55D-15 4.86D-09. 5 vectors produced by pass 25 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-14 5.23D-09. 5 vectors produced by pass 26 Test12= 7.16D-14 1.45D-09 XBig12= 9.23D-15 3.84D-09. 5 vectors produced by pass 27 Test12= 7.16D-14 1.45D-09 XBig12= 1.42D-14 6.45D-09. 4 vectors produced by pass 28 Test12= 7.16D-14 1.45D-09 XBig12= 7.59D-15 5.57D-09. 4 vectors produced by pass 29 Test12= 7.16D-14 1.45D-09 XBig12= 1.38D-14 5.77D-09. 4 vectors produced by pass 30 Test12= 7.16D-14 1.45D-09 XBig12= 2.53D-14 9.02D-09. 4 vectors produced by pass 31 Test12= 7.16D-14 1.45D-09 XBig12= 1.41D-14 4.82D-09. 4 vectors produced by pass 32 Test12= 7.16D-14 1.45D-09 XBig12= 2.09D-14 8.00D-09. 4 vectors produced by pass 33 Test12= 7.16D-14 1.45D-09 XBig12= 1.05D-14 5.60D-09. 4 vectors produced by pass 34 Test12= 7.16D-14 1.45D-09 XBig12= 7.06D-15 3.45D-09. 3 vectors produced by pass 35 Test12= 7.16D-14 1.45D-09 XBig12= 5.37D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 646 with 69 vectors. 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 -- -19.34621 -19.32864 -19.25311 -10.37289 -10.34617 Alpha occ. eigenvalues -- -10.29973 -10.29362 -10.27461 -10.27378 -1.24728 Alpha occ. eigenvalues -- -1.10190 -1.04713 -0.88881 -0.86320 -0.80554 Alpha occ. eigenvalues -- -0.78637 -0.70144 -0.63918 -0.63127 -0.61752 Alpha occ. eigenvalues -- -0.57816 -0.55012 -0.53679 -0.52081 -0.51793 Alpha occ. eigenvalues -- -0.50098 -0.49256 -0.48048 -0.45868 -0.44942 Alpha occ. eigenvalues -- -0.43995 -0.43260 -0.42544 -0.41125 -0.39230 Alpha occ. eigenvalues -- -0.34955 -0.31759 Alpha virt. eigenvalues -- 0.02951 0.03377 0.03732 0.04135 0.04933 Alpha virt. eigenvalues -- 0.05432 0.05686 0.06244 0.06333 0.07221 Alpha virt. eigenvalues -- 0.07575 0.07884 0.08375 0.08684 0.10399 Alpha virt. eigenvalues -- 0.11212 0.11618 0.11891 0.12095 0.12310 Alpha virt. eigenvalues -- 0.12780 0.13209 0.13664 0.14146 0.14194 Alpha virt. eigenvalues -- 0.14626 0.15179 0.15512 0.16074 0.16529 Alpha virt. eigenvalues -- 0.16884 0.17264 0.17913 0.17997 0.18457 Alpha virt. eigenvalues -- 0.18876 0.19273 0.20153 0.20850 0.21746 Alpha virt. eigenvalues -- 0.21791 0.22274 0.23302 0.23674 0.24053 Alpha virt. eigenvalues -- 0.24152 0.24369 0.25096 0.25630 0.25863 Alpha virt. eigenvalues -- 0.27345 0.27679 0.27959 0.28438 0.29104 Alpha virt. eigenvalues -- 0.29215 0.29648 0.30524 0.31381 0.31419 Alpha virt. eigenvalues -- 0.32086 0.32437 0.32599 0.33507 0.34096 Alpha virt. eigenvalues -- 0.34304 0.34657 0.35168 0.35569 0.36172 Alpha virt. eigenvalues -- 0.36717 0.37053 0.37166 0.37654 0.37862 Alpha virt. eigenvalues -- 0.38098 0.38275 0.39590 0.40018 0.40398 Alpha virt. eigenvalues -- 0.40741 0.40965 0.41165 0.41503 0.41947 Alpha virt. eigenvalues -- 0.42188 0.42703 0.42968 0.43225 0.43659 Alpha virt. eigenvalues -- 0.44022 0.44614 0.44904 0.45687 0.46036 Alpha virt. eigenvalues -- 0.46234 0.46786 0.47286 0.47941 0.48632 Alpha virt. eigenvalues -- 0.49400 0.49523 0.49794 0.50392 0.51098 Alpha virt. eigenvalues -- 0.51888 0.52101 0.52896 0.53379 0.53735 Alpha virt. eigenvalues -- 0.53891 0.54733 0.55703 0.55855 0.56470 Alpha virt. eigenvalues -- 0.56892 0.57611 0.58083 0.58555 0.58769 Alpha virt. eigenvalues -- 0.59584 0.59990 0.60470 0.61869 0.62046 Alpha virt. eigenvalues -- 0.62498 0.62924 0.64426 0.64712 0.65323 Alpha virt. eigenvalues -- 0.65966 0.66486 0.66832 0.67554 0.68375 Alpha virt. eigenvalues -- 0.69001 0.69658 0.69861 0.71585 0.72136 Alpha virt. eigenvalues -- 0.72422 0.72784 0.73595 0.74077 0.74377 Alpha virt. eigenvalues -- 0.75477 0.75846 0.77148 0.77762 0.78283 Alpha virt. eigenvalues -- 0.78369 0.79432 0.79761 0.80160 0.81730 Alpha virt. eigenvalues -- 0.81778 0.82696 0.82738 0.83420 0.83737 Alpha virt. eigenvalues -- 0.84030 0.84920 0.85419 0.85736 0.86894 Alpha virt. eigenvalues -- 0.87278 0.87816 0.88151 0.88647 0.89032 Alpha virt. eigenvalues -- 0.89248 0.90248 0.90599 0.91076 0.91718 Alpha virt. eigenvalues -- 0.92518 0.93379 0.93462 0.94061 0.94690 Alpha virt. eigenvalues -- 0.95349 0.96243 0.96415 0.97390 0.97775 Alpha virt. eigenvalues -- 0.98120 0.98464 0.98832 1.00236 1.00644 Alpha virt. eigenvalues -- 1.01586 1.02038 1.02220 1.03057 1.03508 Alpha virt. eigenvalues -- 1.04361 1.04742 1.05782 1.06794 1.07103 Alpha virt. eigenvalues -- 1.08160 1.08534 1.09251 1.09452 1.10675 Alpha virt. eigenvalues -- 1.11017 1.11914 1.12254 1.13489 1.13966 Alpha virt. eigenvalues -- 1.14408 1.15438 1.15579 1.15929 1.16142 Alpha virt. eigenvalues -- 1.17029 1.17717 1.18205 1.18789 1.19783 Alpha virt. eigenvalues -- 1.20402 1.21054 1.22442 1.22940 1.23760 Alpha virt. eigenvalues -- 1.24164 1.25095 1.25993 1.26634 1.27506 Alpha virt. eigenvalues -- 1.27885 1.28435 1.29355 1.31084 1.31291 Alpha virt. eigenvalues -- 1.32544 1.33416 1.34058 1.34272 1.35114 Alpha virt. eigenvalues -- 1.35759 1.36302 1.36842 1.37878 1.38584 Alpha virt. eigenvalues -- 1.39490 1.40567 1.41012 1.41844 1.42698 Alpha virt. eigenvalues -- 1.43107 1.43726 1.44080 1.44659 1.46065 Alpha virt. eigenvalues -- 1.46788 1.47184 1.47738 1.48566 1.48844 Alpha virt. eigenvalues -- 1.50210 1.50490 1.51277 1.51745 1.53225 Alpha virt. eigenvalues -- 1.54017 1.54941 1.55510 1.56340 1.56941 Alpha virt. eigenvalues -- 1.57064 1.57934 1.58403 1.58642 1.58925 Alpha virt. eigenvalues -- 1.59708 1.60739 1.61709 1.62163 1.63098 Alpha virt. eigenvalues -- 1.63689 1.63754 1.63961 1.65326 1.65587 Alpha virt. eigenvalues -- 1.66559 1.67087 1.68210 1.68516 1.69040 Alpha virt. eigenvalues -- 1.69401 1.69840 1.71343 1.72187 1.72777 Alpha virt. eigenvalues -- 1.73823 1.74151 1.74894 1.75116 1.75793 Alpha virt. eigenvalues -- 1.76000 1.76418 1.77850 1.78600 1.79353 Alpha virt. eigenvalues -- 1.80007 1.81728 1.82126 1.83327 1.83886 Alpha virt. eigenvalues -- 1.84674 1.85293 1.86042 1.86260 1.87207 Alpha virt. eigenvalues -- 1.88559 1.90035 1.90301 1.90989 1.91788 Alpha virt. eigenvalues -- 1.92597 1.93557 1.94674 1.95940 1.96333 Alpha virt. eigenvalues -- 1.99094 1.99489 1.99827 2.00217 2.02175 Alpha virt. eigenvalues -- 2.02663 2.03277 2.03661 2.04996 2.05906 Alpha virt. eigenvalues -- 2.07400 2.07682 2.08732 2.08925 2.10152 Alpha virt. eigenvalues -- 2.10989 2.11216 2.12345 2.14893 2.15173 Alpha virt. eigenvalues -- 2.15405 2.16017 2.16883 2.17241 2.19243 Alpha virt. eigenvalues -- 2.20158 2.20952 2.21744 2.22903 2.23544 Alpha virt. eigenvalues -- 2.25253 2.26517 2.28034 2.29047 2.30726 Alpha virt. eigenvalues -- 2.31236 2.32629 2.34066 2.34553 2.35480 Alpha virt. eigenvalues -- 2.36129 2.37441 2.38679 2.40443 2.41448 Alpha virt. eigenvalues -- 2.43449 2.44108 2.45370 2.47281 2.47546 Alpha virt. eigenvalues -- 2.50278 2.51058 2.53950 2.55623 2.56566 Alpha virt. eigenvalues -- 2.58233 2.59574 2.62325 2.63096 2.66695 Alpha virt. eigenvalues -- 2.67528 2.69047 2.69289 2.71065 2.72416 Alpha virt. eigenvalues -- 2.74352 2.75788 2.78662 2.81034 2.82634 Alpha virt. eigenvalues -- 2.84846 2.85622 2.87704 2.89096 2.92560 Alpha virt. eigenvalues -- 2.94304 2.96069 2.97519 2.97759 3.02638 Alpha virt. eigenvalues -- 3.03731 3.05706 3.06683 3.07582 3.09274 Alpha virt. eigenvalues -- 3.11698 3.12510 3.16406 3.17152 3.18912 Alpha virt. eigenvalues -- 3.22930 3.24019 3.25250 3.26746 3.28475 Alpha virt. eigenvalues -- 3.29007 3.32036 3.33234 3.34527 3.36582 Alpha virt. eigenvalues -- 3.37323 3.37870 3.39875 3.41850 3.43155 Alpha virt. eigenvalues -- 3.44810 3.45696 3.47149 3.47569 3.48191 Alpha virt. eigenvalues -- 3.48926 3.50146 3.51401 3.52540 3.53175 Alpha virt. eigenvalues -- 3.53358 3.55630 3.55943 3.57057 3.57389 Alpha virt. eigenvalues -- 3.58588 3.59402 3.60360 3.61117 3.62475 Alpha virt. eigenvalues -- 3.63370 3.65378 3.66277 3.67178 3.68955 Alpha virt. eigenvalues -- 3.70154 3.70607 3.71803 3.72049 3.73939 Alpha virt. eigenvalues -- 3.75095 3.76246 3.76441 3.78363 3.79619 Alpha virt. eigenvalues -- 3.80134 3.82603 3.82877 3.83386 3.84155 Alpha virt. eigenvalues -- 3.85853 3.86316 3.88839 3.89985 3.91661 Alpha virt. eigenvalues -- 3.92417 3.92890 3.93980 3.94697 3.95286 Alpha virt. eigenvalues -- 3.98724 3.99025 4.00558 4.01239 4.01630 Alpha virt. eigenvalues -- 4.02150 4.03491 4.04629 4.04962 4.05085 Alpha virt. eigenvalues -- 4.06599 4.08191 4.09462 4.10068 4.11712 Alpha virt. eigenvalues -- 4.13704 4.14955 4.15270 4.15636 4.18442 Alpha virt. eigenvalues -- 4.19740 4.20588 4.22094 4.23694 4.25773 Alpha virt. eigenvalues -- 4.26451 4.27113 4.28897 4.30361 4.31631 Alpha virt. eigenvalues -- 4.32155 4.33220 4.34941 4.36530 4.37827 Alpha virt. eigenvalues -- 4.39622 4.40536 4.41579 4.43335 4.44147 Alpha virt. eigenvalues -- 4.45295 4.47939 4.49151 4.49805 4.51010 Alpha virt. eigenvalues -- 4.52434 4.55298 4.55912 4.56672 4.58201 Alpha virt. eigenvalues -- 4.59085 4.61280 4.62229 4.63938 4.65273 Alpha virt. eigenvalues -- 4.65459 4.66535 4.67730 4.68928 4.69668 Alpha virt. eigenvalues -- 4.71100 4.71283 4.72803 4.74760 4.76048 Alpha virt. eigenvalues -- 4.78062 4.78748 4.80277 4.82367 4.84969 Alpha virt. eigenvalues -- 4.86675 4.89920 4.90050 4.91846 4.93070 Alpha virt. eigenvalues -- 4.95931 4.97143 4.98044 4.99319 4.99905 Alpha virt. eigenvalues -- 4.99971 5.02351 5.03059 5.04655 5.05647 Alpha virt. eigenvalues -- 5.07185 5.09234 5.10259 5.10640 5.11992 Alpha virt. eigenvalues -- 5.12976 5.13109 5.15799 5.17394 5.18753 Alpha virt. eigenvalues -- 5.20128 5.20935 5.21961 5.23365 5.25930 Alpha virt. eigenvalues -- 5.26547 5.27983 5.31452 5.33576 5.35443 Alpha virt. eigenvalues -- 5.37113 5.38272 5.40158 5.40549 5.43681 Alpha virt. eigenvalues -- 5.45466 5.46559 5.48049 5.50264 5.50407 Alpha virt. eigenvalues -- 5.52582 5.55233 5.57162 5.58284 5.59750 Alpha virt. eigenvalues -- 5.60565 5.65439 5.67586 5.74087 5.76775 Alpha virt. eigenvalues -- 5.80417 5.82141 5.83127 5.85935 5.89597 Alpha virt. eigenvalues -- 5.92268 5.93672 5.95473 5.97686 5.98613 Alpha virt. eigenvalues -- 6.03623 6.05156 6.07395 6.10444 6.11022 Alpha virt. eigenvalues -- 6.13921 6.18089 6.25171 6.30738 6.38147 Alpha virt. eigenvalues -- 6.39412 6.41941 6.49091 6.54841 6.56320 Alpha virt. eigenvalues -- 6.57212 6.58684 6.61089 6.63018 6.65208 Alpha virt. eigenvalues -- 6.68668 6.73797 6.75171 6.76927 6.77070 Alpha virt. eigenvalues -- 6.80281 6.82858 6.83188 6.86701 6.88538 Alpha virt. eigenvalues -- 6.91909 6.92590 6.97227 6.99341 7.07407 Alpha virt. eigenvalues -- 7.09488 7.13317 7.15979 7.18896 7.20840 Alpha virt. eigenvalues -- 7.23696 7.33275 7.46097 7.53820 7.54865 Alpha virt. eigenvalues -- 7.57440 7.68159 7.72428 7.83077 7.99066 Alpha virt. eigenvalues -- 8.15047 8.32831 14.80092 15.35688 15.73127 Alpha virt. eigenvalues -- 17.02767 17.72885 17.77948 18.67233 19.33761 Alpha virt. eigenvalues -- 19.42290 Beta occ. eigenvalues -- -19.34340 -19.32855 -19.23990 -10.36677 -10.34647 Beta occ. eigenvalues -- -10.29972 -10.29338 -10.27438 -10.27378 -1.24292 Beta occ. eigenvalues -- -1.07273 -1.04058 -0.87940 -0.85672 -0.80318 Beta occ. eigenvalues -- -0.78589 -0.69065 -0.62824 -0.62401 -0.60402 Beta occ. eigenvalues -- -0.57036 -0.54574 -0.52709 -0.51771 -0.51457 Beta occ. eigenvalues -- -0.49374 -0.48886 -0.47919 -0.45053 -0.44738 Beta occ. eigenvalues -- -0.43098 -0.42392 -0.41587 -0.40353 -0.36431 Beta occ. eigenvalues -- -0.33636 Beta virt. eigenvalues -- -0.04938 0.03061 0.03438 0.03813 0.04207 Beta virt. eigenvalues -- 0.05001 0.05485 0.05786 0.06289 0.06393 Beta virt. eigenvalues -- 0.07284 0.07737 0.07955 0.08476 0.08740 Beta virt. eigenvalues -- 0.10532 0.11283 0.11666 0.11970 0.12162 Beta virt. eigenvalues -- 0.12378 0.12828 0.13280 0.13706 0.14204 Beta virt. eigenvalues -- 0.14270 0.14710 0.15230 0.15563 0.16200 Beta virt. eigenvalues -- 0.16589 0.16975 0.17336 0.17953 0.18098 Beta virt. eigenvalues -- 0.18532 0.18965 0.19397 0.20327 0.20999 Beta virt. eigenvalues -- 0.21811 0.21941 0.22399 0.23421 0.23800 Beta virt. eigenvalues -- 0.24189 0.24319 0.24573 0.25168 0.25738 Beta virt. eigenvalues -- 0.26056 0.27453 0.27782 0.28200 0.28556 Beta virt. eigenvalues -- 0.29341 0.29674 0.29747 0.30614 0.31448 Beta virt. eigenvalues -- 0.31581 0.32195 0.32648 0.32722 0.33623 Beta virt. eigenvalues -- 0.34183 0.34493 0.34735 0.35313 0.35893 Beta virt. eigenvalues -- 0.36208 0.36787 0.37128 0.37312 0.37756 Beta virt. eigenvalues -- 0.37980 0.38176 0.38441 0.39639 0.40151 Beta virt. eigenvalues -- 0.40483 0.40826 0.41108 0.41347 0.41616 Beta virt. eigenvalues -- 0.42023 0.42277 0.42775 0.43178 0.43461 Beta virt. eigenvalues -- 0.43931 0.44080 0.44785 0.45024 0.45756 Beta virt. eigenvalues -- 0.46181 0.46422 0.46890 0.47406 0.48042 Beta virt. eigenvalues -- 0.49009 0.49474 0.49593 0.49865 0.50465 Beta virt. eigenvalues -- 0.51194 0.51951 0.52154 0.53017 0.53495 Beta virt. eigenvalues -- 0.53840 0.54013 0.54821 0.55817 0.55960 Beta virt. eigenvalues -- 0.56535 0.57003 0.57750 0.58186 0.58647 Beta virt. eigenvalues -- 0.58972 0.59723 0.60076 0.60519 0.61987 Beta virt. eigenvalues -- 0.62201 0.62573 0.63012 0.64550 0.64826 Beta virt. eigenvalues -- 0.65399 0.66127 0.66603 0.66966 0.67683 Beta virt. eigenvalues -- 0.68458 0.69085 0.69698 0.70089 0.71679 Beta virt. eigenvalues -- 0.72272 0.72503 0.72979 0.73660 0.74110 Beta virt. eigenvalues -- 0.74438 0.75572 0.75891 0.77219 0.77860 Beta virt. eigenvalues -- 0.78365 0.78479 0.79466 0.79834 0.80227 Beta virt. eigenvalues -- 0.81779 0.81819 0.82750 0.82864 0.83519 Beta virt. eigenvalues -- 0.83820 0.84098 0.85041 0.85501 0.85794 Beta virt. eigenvalues -- 0.86943 0.87320 0.87884 0.88221 0.88695 Beta virt. eigenvalues -- 0.89148 0.89351 0.90301 0.90646 0.91158 Beta virt. eigenvalues -- 0.91793 0.92589 0.93424 0.93537 0.94160 Beta virt. eigenvalues -- 0.94730 0.95416 0.96323 0.96579 0.97442 Beta virt. eigenvalues -- 0.97934 0.98301 0.98528 0.98925 1.00353 Beta virt. eigenvalues -- 1.00686 1.01690 1.02099 1.02314 1.03111 Beta virt. eigenvalues -- 1.03619 1.04457 1.04787 1.05836 1.06921 Beta virt. eigenvalues -- 1.07208 1.08205 1.08562 1.09293 1.09514 Beta virt. eigenvalues -- 1.10733 1.11124 1.11987 1.12307 1.13546 Beta virt. eigenvalues -- 1.14058 1.14427 1.15599 1.15637 1.16118 Beta virt. eigenvalues -- 1.16188 1.17092 1.17743 1.18292 1.18843 Beta virt. eigenvalues -- 1.19833 1.20537 1.21123 1.22481 1.23012 Beta virt. eigenvalues -- 1.23812 1.24227 1.25162 1.26169 1.26741 Beta virt. eigenvalues -- 1.27543 1.27997 1.28604 1.29482 1.31174 Beta virt. eigenvalues -- 1.31351 1.32622 1.33570 1.34181 1.34396 Beta virt. eigenvalues -- 1.35211 1.35789 1.36447 1.36927 1.37924 Beta virt. eigenvalues -- 1.38655 1.39540 1.40616 1.41122 1.41930 Beta virt. eigenvalues -- 1.42797 1.43214 1.43796 1.44114 1.44779 Beta virt. eigenvalues -- 1.46201 1.46863 1.47268 1.47826 1.48674 Beta virt. eigenvalues -- 1.49018 1.50308 1.50642 1.51381 1.51871 Beta virt. eigenvalues -- 1.53350 1.54102 1.54980 1.55597 1.56382 Beta virt. eigenvalues -- 1.56995 1.57178 1.57998 1.58512 1.58719 Beta virt. eigenvalues -- 1.58990 1.59885 1.60855 1.61781 1.62314 Beta virt. eigenvalues -- 1.63233 1.63782 1.63822 1.64082 1.65446 Beta virt. eigenvalues -- 1.65616 1.66633 1.67232 1.68342 1.68575 Beta virt. eigenvalues -- 1.69125 1.69524 1.69924 1.71463 1.72289 Beta virt. eigenvalues -- 1.72922 1.74080 1.74260 1.74973 1.75269 Beta virt. eigenvalues -- 1.75890 1.76101 1.76570 1.77949 1.78888 Beta virt. eigenvalues -- 1.79440 1.80161 1.81820 1.82231 1.83435 Beta virt. eigenvalues -- 1.83977 1.84781 1.85404 1.86136 1.86672 Beta virt. eigenvalues -- 1.87308 1.88714 1.90120 1.90604 1.91117 Beta virt. eigenvalues -- 1.91932 1.92741 1.93821 1.94800 1.96066 Beta virt. eigenvalues -- 1.96486 1.99305 1.99675 1.99976 2.00327 Beta virt. eigenvalues -- 2.02417 2.02792 2.03414 2.03759 2.05151 Beta virt. eigenvalues -- 2.06075 2.07501 2.07953 2.08904 2.09062 Beta virt. eigenvalues -- 2.10380 2.11204 2.11489 2.12452 2.15009 Beta virt. eigenvalues -- 2.15316 2.15528 2.16090 2.16980 2.17451 Beta virt. eigenvalues -- 2.19316 2.20256 2.21063 2.21911 2.23055 Beta virt. eigenvalues -- 2.23650 2.25467 2.26672 2.28194 2.29202 Beta virt. eigenvalues -- 2.30877 2.31428 2.32765 2.34254 2.34686 Beta virt. eigenvalues -- 2.35605 2.36415 2.37612 2.38909 2.40685 Beta virt. eigenvalues -- 2.41594 2.43602 2.44438 2.45519 2.47568 Beta virt. eigenvalues -- 2.47851 2.50515 2.51444 2.54212 2.55956 Beta virt. eigenvalues -- 2.56874 2.58627 2.59991 2.62499 2.63442 Beta virt. eigenvalues -- 2.66835 2.67823 2.69426 2.69616 2.71457 Beta virt. eigenvalues -- 2.72861 2.74684 2.76354 2.79081 2.81325 Beta virt. eigenvalues -- 2.83088 2.85126 2.86300 2.87995 2.89395 Beta virt. eigenvalues -- 2.92864 2.94590 2.96373 2.98063 2.98310 Beta virt. eigenvalues -- 3.02927 3.04145 3.05970 3.07092 3.07950 Beta virt. eigenvalues -- 3.09785 3.12011 3.12688 3.16626 3.17342 Beta virt. eigenvalues -- 3.19389 3.23282 3.24232 3.25681 3.27014 Beta virt. eigenvalues -- 3.28688 3.29259 3.32173 3.33414 3.34742 Beta virt. eigenvalues -- 3.36806 3.37491 3.38077 3.40174 3.42006 Beta virt. eigenvalues -- 3.43338 3.44977 3.45862 3.47318 3.48121 Beta virt. eigenvalues -- 3.48328 3.49130 3.50343 3.51465 3.52689 Beta virt. eigenvalues -- 3.53382 3.53630 3.55700 3.56101 3.57191 Beta virt. eigenvalues -- 3.57598 3.58793 3.59537 3.60671 3.61298 Beta virt. eigenvalues -- 3.62741 3.63539 3.65637 3.66376 3.67285 Beta virt. eigenvalues -- 3.69140 3.70426 3.70898 3.72113 3.72324 Beta virt. eigenvalues -- 3.74087 3.75331 3.76382 3.76603 3.78578 Beta virt. eigenvalues -- 3.79880 3.80318 3.82748 3.83097 3.83694 Beta virt. eigenvalues -- 3.84296 3.86203 3.86704 3.89018 3.90124 Beta virt. eigenvalues -- 3.92077 3.92631 3.93097 3.94278 3.94889 Beta virt. eigenvalues -- 3.95460 3.99061 3.99189 4.00718 4.01610 Beta virt. eigenvalues -- 4.01975 4.02371 4.03742 4.04778 4.05152 Beta virt. eigenvalues -- 4.05364 4.06846 4.08607 4.09698 4.10167 Beta virt. eigenvalues -- 4.11831 4.13944 4.15140 4.15446 4.15970 Beta virt. eigenvalues -- 4.18672 4.20036 4.20769 4.22296 4.23951 Beta virt. eigenvalues -- 4.25999 4.26969 4.27215 4.29111 4.30595 Beta virt. eigenvalues -- 4.31886 4.32546 4.33651 4.35173 4.36986 Beta virt. eigenvalues -- 4.38138 4.40214 4.40800 4.41764 4.43536 Beta virt. eigenvalues -- 4.44360 4.45475 4.48104 4.49218 4.49970 Beta virt. eigenvalues -- 4.51103 4.52591 4.55469 4.56203 4.56915 Beta virt. eigenvalues -- 4.58376 4.59180 4.61482 4.62373 4.64098 Beta virt. eigenvalues -- 4.65517 4.65763 4.66673 4.67969 4.69119 Beta virt. eigenvalues -- 4.69855 4.71266 4.71378 4.73031 4.74920 Beta virt. eigenvalues -- 4.76163 4.78116 4.78960 4.80434 4.82651 Beta virt. eigenvalues -- 4.85175 4.86803 4.90092 4.90263 4.92027 Beta virt. eigenvalues -- 4.93271 4.96264 4.97348 4.98200 4.99661 Beta virt. eigenvalues -- 5.00109 5.00190 5.02544 5.03193 5.04938 Beta virt. eigenvalues -- 5.05820 5.07285 5.09695 5.10396 5.10793 Beta virt. eigenvalues -- 5.12153 5.13094 5.13269 5.15878 5.17526 Beta virt. eigenvalues -- 5.18823 5.20246 5.21094 5.22100 5.23512 Beta virt. eigenvalues -- 5.26107 5.26707 5.28196 5.31594 5.33733 Beta virt. eigenvalues -- 5.35662 5.37253 5.38363 5.40211 5.40630 Beta virt. eigenvalues -- 5.43772 5.45592 5.46759 5.48229 5.50338 Beta virt. eigenvalues -- 5.50601 5.52741 5.55317 5.57233 5.58434 Beta virt. eigenvalues -- 5.59951 5.60746 5.65624 5.67987 5.74201 Beta virt. eigenvalues -- 5.77187 5.80536 5.82215 5.83260 5.86027 Beta virt. eigenvalues -- 5.89719 5.92346 5.93965 5.95628 5.97844 Beta virt. eigenvalues -- 5.99331 6.04276 6.05456 6.07914 6.10860 Beta virt. eigenvalues -- 6.11156 6.14170 6.18706 6.25462 6.30996 Beta virt. eigenvalues -- 6.39196 6.39667 6.42267 6.49212 6.55011 Beta virt. eigenvalues -- 6.56502 6.57290 6.58990 6.61514 6.63156 Beta virt. eigenvalues -- 6.65542 6.69030 6.74016 6.76737 6.77642 Beta virt. eigenvalues -- 6.78890 6.80757 6.83957 6.84678 6.87850 Beta virt. eigenvalues -- 6.89408 6.92304 6.93759 6.97624 6.99952 Beta virt. eigenvalues -- 7.07808 7.10131 7.15689 7.17188 7.19974 Beta virt. eigenvalues -- 7.23416 7.26731 7.34201 7.46627 7.56090 Beta virt. eigenvalues -- 7.56700 7.57950 7.68640 7.76005 7.83407 Beta virt. eigenvalues -- 8.03369 8.15453 8.33027 14.80498 15.36431 Beta virt. eigenvalues -- 15.73924 17.03161 17.72952 17.78034 18.67424 Beta virt. eigenvalues -- 19.33874 19.42571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.691968 0.403545 0.347027 0.495841 -0.281582 -0.045194 2 H 0.403545 0.363209 -0.038567 0.023680 0.022982 0.000976 3 H 0.347027 -0.038567 0.463634 -0.033208 -0.119990 -0.051876 4 H 0.495841 0.023680 -0.033208 0.358629 -0.056001 0.012496 5 C -0.281582 0.022982 -0.119990 -0.056001 5.696464 -0.112277 6 C -0.045194 0.000976 -0.051876 0.012496 -0.112277 6.422857 7 H 0.036413 0.002609 0.002037 0.003646 -0.006953 0.494136 8 H -0.017861 -0.000434 0.000199 -0.001814 0.016161 0.226273 9 C -0.062196 0.003517 -0.026172 0.003773 0.108332 -0.422799 10 H -0.015378 0.000368 -0.004447 0.001947 0.040006 -0.038327 11 C -0.035626 -0.004747 0.006960 -0.002617 -0.047840 0.070974 12 H -0.002797 0.000613 -0.008214 0.001077 0.016162 -0.022798 13 H -0.001300 -0.001219 -0.000296 0.000010 -0.005157 -0.009732 14 H -0.005536 -0.000514 -0.001796 -0.000672 -0.001732 -0.000336 15 C -0.137892 -0.037989 0.026486 -0.045432 -0.622355 0.044867 16 H -0.001437 0.000929 0.000888 -0.002667 -0.070435 -0.041126 17 H -0.004748 -0.003583 0.002242 -0.000889 -0.033149 -0.008186 18 H -0.036043 -0.004587 0.001517 -0.008792 -0.039669 -0.000092 19 O 0.128478 -0.001065 0.045379 -0.002277 -0.518171 0.053127 20 O 0.007096 0.001209 -0.000587 0.000243 0.064112 0.026587 21 O 0.000273 -0.000171 0.000521 0.000007 0.005672 0.005801 22 H 0.000939 -0.000011 0.000364 0.000026 -0.001615 -0.003475 7 8 9 10 11 12 1 C 0.036413 -0.017861 -0.062196 -0.015378 -0.035626 -0.002797 2 H 0.002609 -0.000434 0.003517 0.000368 -0.004747 0.000613 3 H 0.002037 0.000199 -0.026172 -0.004447 0.006960 -0.008214 4 H 0.003646 -0.001814 0.003773 0.001947 -0.002617 0.001077 5 C -0.006953 0.016161 0.108332 0.040006 -0.047840 0.016162 6 C 0.494136 0.226273 -0.422799 -0.038327 0.070974 -0.022798 7 H 0.509972 -0.066195 -0.110089 -0.023352 0.012196 0.003515 8 H -0.066195 0.468923 0.058833 0.012121 -0.048515 -0.009421 9 C -0.110089 0.058833 6.681683 0.181829 -0.337799 0.075956 10 H -0.023352 0.012121 0.181829 0.653666 -0.123571 -0.026590 11 C 0.012196 -0.048515 -0.337799 -0.123571 6.291750 0.237245 12 H 0.003515 -0.009421 0.075956 -0.026590 0.237245 0.421442 13 H -0.002235 -0.007154 -0.029546 0.004486 0.439554 -0.033267 14 H -0.003815 -0.000036 -0.063073 -0.024163 0.493606 -0.033241 15 C -0.057905 0.019869 -0.061625 -0.031281 0.005964 -0.006740 16 H -0.025682 0.006365 0.010799 -0.004538 -0.003707 -0.000720 17 H -0.001327 -0.001758 0.006139 -0.000726 0.001858 -0.000047 18 H -0.001852 0.001287 0.000442 -0.003073 0.001050 -0.000084 19 O -0.010106 0.008780 -0.184402 0.066633 0.016583 0.007004 20 O 0.079664 -0.029482 -0.439657 0.002094 0.057022 -0.006669 21 O -0.015088 0.005753 -0.167478 0.015378 0.001239 0.006000 22 H -0.001633 0.000940 -0.008521 0.026393 -0.003567 -0.002442 13 14 15 16 17 18 1 C -0.001300 -0.005536 -0.137892 -0.001437 -0.004748 -0.036043 2 H -0.001219 -0.000514 -0.037989 0.000929 -0.003583 -0.004587 3 H -0.000296 -0.001796 0.026486 0.000888 0.002242 0.001517 4 H 0.000010 -0.000672 -0.045432 -0.002667 -0.000889 -0.008792 5 C -0.005157 -0.001732 -0.622355 -0.070435 -0.033149 -0.039669 6 C -0.009732 -0.000336 0.044867 -0.041126 -0.008186 -0.000092 7 H -0.002235 -0.003815 -0.057905 -0.025682 -0.001327 -0.001852 8 H -0.007154 -0.000036 0.019869 0.006365 -0.001758 0.001287 9 C -0.029546 -0.063073 -0.061625 0.010799 0.006139 0.000442 10 H 0.004486 -0.024163 -0.031281 -0.004538 -0.000726 -0.003073 11 C 0.439554 0.493606 0.005964 -0.003707 0.001858 0.001050 12 H -0.033267 -0.033241 -0.006740 -0.000720 -0.000047 -0.000084 13 H 0.394300 0.021145 -0.000412 -0.000361 0.000194 0.000026 14 H 0.021145 0.385372 0.004507 0.000280 0.000223 0.000294 15 C -0.000412 0.004507 7.068564 0.441365 0.384297 0.469802 16 H -0.000361 0.000280 0.441365 0.366748 -0.005095 0.006172 17 H 0.000194 0.000223 0.384297 -0.005095 0.363059 0.001745 18 H 0.000026 0.000294 0.469802 0.006172 0.001745 0.350810 19 O 0.000395 -0.006025 0.020707 0.031955 -0.001586 -0.000331 20 O 0.000893 0.010720 -0.008444 -0.000182 -0.001891 -0.000880 21 O -0.011473 -0.016676 0.001852 -0.000006 0.000131 0.000047 22 H 0.001340 0.001000 -0.000176 0.000137 -0.000012 -0.000050 19 20 21 22 1 C 0.128478 0.007096 0.000273 0.000939 2 H -0.001065 0.001209 -0.000171 -0.000011 3 H 0.045379 -0.000587 0.000521 0.000364 4 H -0.002277 0.000243 0.000007 0.000026 5 C -0.518171 0.064112 0.005672 -0.001615 6 C 0.053127 0.026587 0.005801 -0.003475 7 H -0.010106 0.079664 -0.015088 -0.001633 8 H 0.008780 -0.029482 0.005753 0.000940 9 C -0.184402 -0.439657 -0.167478 -0.008521 10 H 0.066633 0.002094 0.015378 0.026393 11 C 0.016583 0.057022 0.001239 -0.003567 12 H 0.007004 -0.006669 0.006000 -0.002442 13 H 0.000395 0.000893 -0.011473 0.001340 14 H -0.006025 0.010720 -0.016676 0.001000 15 C 0.020707 -0.008444 0.001852 -0.000176 16 H 0.031955 -0.000182 -0.000006 0.000137 17 H -0.001586 -0.001891 0.000131 -0.000012 18 H -0.000331 -0.000880 0.000047 -0.000050 19 O 9.314771 -0.005597 0.012952 0.001841 20 O -0.005597 8.825878 -0.106188 0.018753 21 O 0.012952 -0.106188 8.388544 0.190539 22 H 0.001841 0.018753 0.190539 0.604898 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000864 -0.003634 -0.000326 0.002364 -0.006363 0.004049 2 H -0.003634 0.002885 -0.001292 -0.000706 0.001846 0.001096 3 H -0.000326 -0.001292 0.001851 0.001972 -0.002070 -0.002435 4 H 0.002364 -0.000706 0.001972 0.000442 -0.004756 -0.000035 5 C -0.006363 0.001846 -0.002070 -0.004756 0.020196 -0.041558 6 C 0.004049 0.001096 -0.002435 -0.000035 -0.041558 0.093200 7 H 0.001135 0.000133 -0.000187 0.000190 -0.015293 0.019547 8 H -0.001094 -0.000202 0.000578 -0.000055 0.017710 -0.026398 9 C -0.012988 -0.000678 0.001402 0.000179 0.078506 -0.148732 10 H 0.002201 -0.000035 0.000748 0.000006 -0.013762 0.015479 11 C 0.002136 0.000037 0.000373 -0.000085 -0.008473 0.017010 12 H -0.000056 0.000160 -0.001078 -0.000090 0.000381 0.002484 13 H -0.000521 -0.000099 -0.000086 0.000001 -0.000133 -0.001567 14 H 0.000781 0.000060 0.000090 0.000017 -0.001658 0.001023 15 C 0.010502 0.000031 0.001176 -0.001484 0.004699 -0.006744 16 H -0.000562 -0.000098 0.000389 -0.000236 -0.000769 -0.008072 17 H 0.001497 -0.000169 -0.000270 0.000174 0.001443 0.005080 18 H -0.000280 0.000060 0.000244 -0.000035 -0.001776 -0.002557 19 O -0.008698 -0.000284 -0.000993 0.003010 -0.055877 0.051345 20 O 0.000675 0.000042 -0.000059 0.000030 -0.007433 0.017795 21 O 0.000457 0.000063 -0.000147 0.000022 -0.001703 0.004365 22 H -0.000058 -0.000007 0.000034 -0.000007 0.000116 -0.000610 7 8 9 10 11 12 1 C 0.001135 -0.001094 -0.012988 0.002201 0.002136 -0.000056 2 H 0.000133 -0.000202 -0.000678 -0.000035 0.000037 0.000160 3 H -0.000187 0.000578 0.001402 0.000748 0.000373 -0.001078 4 H 0.000190 -0.000055 0.000179 0.000006 -0.000085 -0.000090 5 C -0.015293 0.017710 0.078506 -0.013762 -0.008473 0.000381 6 C 0.019547 -0.026398 -0.148732 0.015479 0.017010 0.002484 7 H 0.005558 -0.006463 -0.018105 0.004064 0.002078 0.000035 8 H -0.006463 0.010920 0.023319 -0.002478 -0.002416 -0.000294 9 C -0.018105 0.023319 0.894380 -0.049696 -0.058901 -0.011710 10 H 0.004064 -0.002478 -0.049696 -0.093888 0.015128 0.002582 11 C 0.002078 -0.002416 -0.058901 0.015128 0.013617 0.000682 12 H 0.000035 -0.000294 -0.011710 0.002582 0.000682 0.001168 13 H -0.000130 0.001177 0.006684 -0.001416 0.004021 -0.001006 14 H 0.000213 -0.000478 -0.009013 0.001499 0.002589 0.002226 15 C 0.001954 -0.002973 -0.004311 0.001836 0.000685 0.000309 16 H -0.001668 0.000932 0.007411 -0.000127 -0.000702 -0.000090 17 H 0.001613 -0.001365 -0.004832 0.000145 0.000569 0.000098 18 H -0.000588 0.000426 0.002888 0.000079 -0.000366 -0.000066 19 O 0.005896 -0.006460 -0.153362 -0.012725 0.013866 0.001852 20 O 0.001171 -0.001786 -0.075423 0.014373 0.001677 0.000528 21 O 0.000873 -0.000927 -0.023577 0.001633 0.005955 0.000895 22 H -0.000030 0.000069 0.006144 -0.000409 -0.001527 -0.000171 13 14 15 16 17 18 1 C -0.000521 0.000781 0.010502 -0.000562 0.001497 -0.000280 2 H -0.000099 0.000060 0.000031 -0.000098 -0.000169 0.000060 3 H -0.000086 0.000090 0.001176 0.000389 -0.000270 0.000244 4 H 0.000001 0.000017 -0.001484 -0.000236 0.000174 -0.000035 5 C -0.000133 -0.001658 0.004699 -0.000769 0.001443 -0.001776 6 C -0.001567 0.001023 -0.006744 -0.008072 0.005080 -0.002557 7 H -0.000130 0.000213 0.001954 -0.001668 0.001613 -0.000588 8 H 0.001177 -0.000478 -0.002973 0.000932 -0.001365 0.000426 9 C 0.006684 -0.009013 -0.004311 0.007411 -0.004832 0.002888 10 H -0.001416 0.001499 0.001836 -0.000127 0.000145 0.000079 11 C 0.004021 0.002589 0.000685 -0.000702 0.000569 -0.000366 12 H -0.001006 0.002226 0.000309 -0.000090 0.000098 -0.000066 13 H 0.014130 -0.002022 -0.000051 0.000003 -0.000022 0.000009 14 H -0.002022 0.005362 -0.000023 -0.000016 0.000018 -0.000024 15 C -0.000051 -0.000023 0.015679 0.000376 -0.000601 0.001751 16 H 0.000003 -0.000016 0.000376 0.004645 -0.003232 0.002007 17 H -0.000022 0.000018 -0.000601 -0.003232 0.003788 -0.001273 18 H 0.000009 -0.000024 0.001751 0.002007 -0.001273 0.000376 19 O -0.000099 0.002050 -0.010867 0.001729 -0.002382 0.002010 20 O 0.000033 -0.001086 0.000570 -0.000906 0.000399 -0.000243 21 O -0.001107 0.001382 -0.000033 -0.000110 0.000056 -0.000049 22 H 0.000030 -0.000066 -0.000010 0.000006 -0.000008 0.000011 19 20 21 22 1 C -0.008698 0.000675 0.000457 -0.000058 2 H -0.000284 0.000042 0.000063 -0.000007 3 H -0.000993 -0.000059 -0.000147 0.000034 4 H 0.003010 0.000030 0.000022 -0.000007 5 C -0.055877 -0.007433 -0.001703 0.000116 6 C 0.051345 0.017795 0.004365 -0.000610 7 H 0.005896 0.001171 0.000873 -0.000030 8 H -0.006460 -0.001786 -0.000927 0.000069 9 C -0.153362 -0.075423 -0.023577 0.006144 10 H -0.012725 0.014373 0.001633 -0.000409 11 C 0.013866 0.001677 0.005955 -0.001527 12 H 0.001852 0.000528 0.000895 -0.000171 13 H -0.000099 0.000033 -0.001107 0.000030 14 H 0.002050 -0.001086 0.001382 -0.000066 15 C -0.010867 0.000570 -0.000033 -0.000010 16 H 0.001729 -0.000906 -0.000110 0.000006 17 H -0.002382 0.000399 0.000056 -0.000008 18 H 0.002010 -0.000243 -0.000049 0.000011 19 O 0.732541 0.010734 0.003269 -0.000774 20 O 0.010734 0.141533 -0.008560 0.000733 21 O 0.003269 -0.008560 0.015038 -0.002731 22 H -0.000774 0.000733 -0.002731 0.001656 Mulliken charges and spin densities: 1 2 1 C -1.463990 -0.007923 2 H 0.269248 -0.000791 3 H 0.387898 -0.000087 4 H 0.252994 0.000917 5 C 1.947035 -0.036726 6 C -0.601878 -0.006233 7 H 0.182043 0.001993 8 H 0.357167 0.001741 9 C 0.782053 0.449586 10 H 0.290525 -0.114763 11 C -1.028011 0.007952 12 H 0.384017 -0.001160 13 H 0.239809 0.017831 14 H 0.240467 0.002922 15 C -1.478028 0.012469 16 H 0.290319 0.000911 17 H 0.303106 0.000727 18 H 0.262262 0.002605 19 O -0.979045 0.575782 20 O -0.494692 0.094795 21 O -0.317632 -0.004937 22 H 0.174333 0.002390 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.553850 -0.007883 5 C 1.947035 -0.036726 6 C -0.062667 -0.002499 9 C 1.072578 0.334823 11 C -0.163718 0.027544 15 C -0.622342 0.016712 19 O -0.979045 0.575782 20 O -0.494692 0.094795 21 O -0.143299 -0.002546 APT charges: 1 1 C -2.429453 2 H 0.764831 3 H 0.448382 4 H 0.821934 5 C 1.513720 6 C -1.255785 7 H 0.477509 8 H 0.699127 9 C 0.537106 10 H 0.434150 11 C -2.158990 12 H 0.522474 13 H 0.721268 14 H 0.743449 15 C -2.671319 16 H 0.455647 17 H 0.707564 18 H 0.867170 19 O -0.857247 20 O -0.160788 21 O -0.915721 22 H 0.734971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.394305 5 C 1.513720 6 C -0.079149 9 C 0.971257 11 C -0.171800 15 C -0.640938 19 O -0.857247 20 O -0.160788 21 O -0.180749 Electronic spatial extent (au): = 1478.1961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2278 Y= 0.4080 Z= -1.1870 Tot= 1.2756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.5426 YY= -52.9139 ZZ= -58.7702 XY= -2.2546 XZ= 5.4140 YZ= -1.3573 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1996 YY= 2.8284 ZZ= -3.0280 XY= -2.2546 XZ= 5.4140 YZ= -1.3573 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1258 YYY= -11.3022 ZZZ= -2.6043 XYY= 17.7569 XXY= -12.4183 XXZ= 12.5986 XZZ= 10.7843 YZZ= -1.5763 YYZ= 4.0777 XYZ= -7.6925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1281.5885 YYYY= -404.3537 ZZZZ= -220.4175 XXXY= -46.4005 XXXZ= 26.6797 YYYX= -29.0127 YYYZ= -5.5914 ZZZX= 9.7680 ZZZY= -4.2505 XXYY= -253.7225 XXZZ= -235.2056 YYZZ= -101.7746 XXYZ= -23.2787 YYXZ= 10.8513 ZZXY= -9.8924 N-N= 5.010637628092D+02 E-N=-2.082265668970D+03 KE= 4.589485035752D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.300 1.397 93.695 -3.346 -2.603 98.956 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00123 -1.38573 -0.49446 -0.46223 2 H(1) -0.00021 -0.93560 -0.33384 -0.31208 3 H(1) -0.00011 -0.49081 -0.17513 -0.16372 4 H(1) -0.00003 -0.14653 -0.05229 -0.04888 5 C(13) -0.00437 -4.90850 -1.75148 -1.63730 6 C(13) -0.00989 -11.11647 -3.96663 -3.70805 7 H(1) -0.00015 -0.69112 -0.24661 -0.23053 8 H(1) 0.00059 2.61657 0.93366 0.87280 9 C(13) 0.08668 97.43996 34.76900 32.50247 10 H(1) -0.00864 -38.60864 -13.77652 -12.87846 11 C(13) 0.00925 10.39487 3.70915 3.46735 12 H(1) 0.00001 0.04469 0.01595 0.01491 13 H(1) 0.01155 51.61239 18.41658 17.21604 14 H(1) 0.00208 9.29888 3.31807 3.10177 15 C(13) 0.01121 12.60149 4.49652 4.20340 16 H(1) -0.00024 -1.06967 -0.38169 -0.35680 17 H(1) 0.00149 6.64660 2.37167 2.21707 18 H(1) 0.00008 0.36888 0.13163 0.12305 19 O(17) 0.05793 -35.11762 -12.53084 -11.71398 20 O(17) 0.01641 -9.94891 -3.55002 -3.31860 21 O(17) 0.01677 -10.16353 -3.62660 -3.39019 22 H(1) 0.00062 2.76290 0.98587 0.92160 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001250 0.000992 -0.002243 2 Atom 0.001320 -0.000727 -0.000593 3 Atom -0.000920 0.004929 -0.004009 4 Atom 0.004222 0.000105 -0.004327 5 Atom 0.001132 -0.014032 0.012900 6 Atom 0.025138 -0.022662 -0.002476 7 Atom -0.001725 -0.002895 0.004620 8 Atom 0.000196 -0.005332 0.005136 9 Atom -0.197654 -0.222274 0.419928 10 Atom 0.072397 -0.091164 0.018767 11 Atom -0.013655 0.031450 -0.017794 12 Atom -0.005838 0.012067 -0.006228 13 Atom -0.003808 0.002786 0.001022 14 Atom 0.003190 0.001329 -0.004520 15 Atom 0.001383 -0.001030 -0.000353 16 Atom -0.001829 0.002957 -0.001128 17 Atom 0.000932 -0.002443 0.001511 18 Atom 0.007350 -0.003877 -0.003472 19 Atom 1.629886 -0.814773 -0.815113 20 Atom 0.014377 -0.203757 0.189381 21 Atom -0.042623 -0.009155 0.051778 22 Atom 0.003234 -0.001400 -0.001834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.005792 0.003377 -0.005459 2 Atom -0.002455 0.002315 -0.002166 3 Atom -0.005000 0.000352 -0.003095 4 Atom -0.006206 0.000926 -0.001140 5 Atom -0.001232 0.014946 -0.002326 6 Atom 0.003003 -0.007976 -0.003825 7 Atom 0.003564 0.003079 0.006684 8 Atom -0.000746 0.004780 -0.005211 9 Atom 0.073146 -0.230047 -0.210828 10 Atom 0.053492 -0.116388 -0.042750 11 Atom 0.022678 -0.006327 -0.017216 12 Atom -0.000611 -0.002103 0.000097 13 Atom 0.004270 -0.004140 -0.003075 14 Atom 0.009633 0.003589 0.003683 15 Atom 0.012391 0.011850 0.011789 16 Atom 0.004234 0.002842 0.005507 17 Atom 0.001237 0.003778 0.000600 18 Atom 0.005276 0.002447 0.000930 19 Atom 0.931980 -0.933680 -0.315502 20 Atom 0.157579 -0.352270 -0.189205 21 Atom -0.007681 0.012996 -0.003756 22 Atom -0.004783 0.003394 -0.001577 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.868 -0.310 -0.290 0.1913 0.6720 0.7154 1 C(13) Bbb -0.0036 -0.488 -0.174 -0.163 0.7748 0.3441 -0.5304 Bcc 0.0101 1.356 0.484 0.452 -0.6026 0.6557 -0.4548 Baa -0.0028 -1.516 -0.541 -0.506 0.0965 0.7647 0.6372 2 H(1) Bbb -0.0019 -1.038 -0.370 -0.346 0.7102 0.3956 -0.5823 Bcc 0.0048 2.554 0.911 0.852 0.6973 -0.5087 0.5049 Baa -0.0055 -2.939 -1.049 -0.980 0.4125 0.4349 0.8004 3 H(1) Bbb -0.0029 -1.574 -0.562 -0.525 0.7834 0.2790 -0.5553 Bcc 0.0085 4.513 1.611 1.506 -0.4649 0.8562 -0.2256 Baa -0.0048 -2.567 -0.916 -0.856 0.3211 0.5792 0.7493 4 H(1) Bbb -0.0040 -2.158 -0.770 -0.720 -0.4999 -0.5683 0.6535 Bcc 0.0089 4.725 1.686 1.576 0.8043 -0.5845 0.1071 Baa -0.0142 -1.910 -0.681 -0.637 -0.0068 0.9960 0.0891 5 C(13) Bbb -0.0090 -1.212 -0.432 -0.404 0.8278 0.0556 -0.5583 Bcc 0.0233 3.121 1.114 1.041 0.5610 -0.0700 0.8249 Baa -0.0234 -3.142 -1.121 -1.048 -0.0335 0.9853 0.1672 6 C(13) Bbb -0.0042 -0.559 -0.199 -0.186 0.2740 -0.1519 0.9497 Bcc 0.0276 3.701 1.321 1.234 0.9611 0.0776 -0.2649 Baa -0.0073 -3.914 -1.397 -1.306 -0.3282 0.8580 -0.3951 7 H(1) Bbb -0.0029 -1.535 -0.548 -0.512 0.8761 0.1201 -0.4669 Bcc 0.0102 5.450 1.945 1.818 0.3531 0.4994 0.7911 Baa -0.0077 -4.100 -1.463 -1.368 -0.1742 0.8879 0.4259 8 H(1) Bbb -0.0020 -1.047 -0.373 -0.349 0.8768 0.3367 -0.3433 Bcc 0.0096 5.147 1.837 1.717 0.4482 -0.3136 0.8371 Baa -0.2866 -38.462 -13.724 -12.830 -0.2997 0.9365 0.1819 9 C(13) Bbb -0.2732 -36.666 -13.083 -12.230 0.9044 0.2183 0.3666 Bcc 0.5599 75.128 26.807 25.060 -0.3036 -0.2743 0.9125 Baa -0.1083 -57.794 -20.622 -19.278 -0.1877 0.9700 0.1544 10 H(1) Bbb -0.0739 -39.405 -14.061 -13.144 0.6235 -0.0038 0.7818 Bcc 0.1822 97.199 34.683 32.422 0.7589 0.2430 -0.6041 Baa -0.0238 -3.195 -1.140 -1.066 -0.5882 0.4506 0.6715 11 C(13) Bbb -0.0223 -2.996 -1.069 -0.999 0.7210 -0.0839 0.6878 Bcc 0.0461 6.191 2.209 2.065 0.3663 0.8888 -0.2756 Baa -0.0082 -4.349 -1.552 -1.451 0.6751 0.0169 0.7375 12 H(1) Bbb -0.0039 -2.101 -0.750 -0.701 0.7369 0.0322 -0.6752 Bcc 0.0121 6.450 2.302 2.152 -0.0351 0.9993 0.0093 Baa -0.0068 -3.642 -1.300 -1.215 0.8900 -0.2803 0.3597 13 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 -0.0905 0.6645 0.7418 Bcc 0.0081 4.297 1.533 1.433 0.4469 0.6927 -0.5660 Baa -0.0075 -3.991 -1.424 -1.331 -0.6213 0.7597 -0.1921 14 H(1) Bbb -0.0059 -3.163 -1.129 -1.055 -0.3339 -0.0349 0.9420 Bcc 0.0134 7.154 2.553 2.386 0.7089 0.6494 0.2753 Baa -0.0127 -1.705 -0.609 -0.569 -0.3264 0.8203 -0.4696 15 C(13) Bbb -0.0113 -1.523 -0.543 -0.508 0.7279 -0.0989 -0.6785 Bcc 0.0241 3.228 1.152 1.077 0.6030 0.5633 0.5648 Baa -0.0050 -2.650 -0.946 -0.884 0.0907 -0.6006 0.7944 16 H(1) Bbb -0.0042 -2.234 -0.797 -0.745 0.9025 -0.2877 -0.3206 Bcc 0.0092 4.884 1.743 1.629 0.4211 0.7460 0.5159 Baa -0.0031 -1.658 -0.592 -0.553 -0.5733 0.7288 0.3743 17 H(1) Bbb -0.0021 -1.130 -0.403 -0.377 0.4601 0.6644 -0.5889 Bcc 0.0052 2.788 0.995 0.930 0.6779 0.1654 0.7163 Baa -0.0060 -3.184 -1.136 -1.062 -0.3711 0.9284 0.0178 18 H(1) Bbb -0.0040 -2.125 -0.758 -0.709 -0.1713 -0.0873 0.9813 Bcc 0.0100 5.309 1.894 1.771 0.9127 0.3611 0.1914 Baa -1.1309 81.834 29.200 27.297 0.2552 0.1931 0.9474 19 O(17) Bbb -1.1295 81.732 29.164 27.263 -0.3476 0.9327 -0.0964 Bcc 2.2605 -163.566 -58.364 -54.560 0.9022 0.3047 -0.3052 Baa -0.2866 20.739 7.400 6.918 -0.3985 0.9146 0.0686 20 O(17) Bbb -0.2591 18.746 6.689 6.253 0.7042 0.2572 0.6617 Bcc 0.5457 -39.485 -14.089 -13.171 -0.5876 -0.3120 0.7466 Baa -0.0458 3.312 1.182 1.105 0.9738 0.1917 -0.1224 21 O(17) Bbb -0.0081 0.588 0.210 0.196 -0.1800 0.9785 0.1004 Bcc 0.0539 -3.900 -1.392 -1.301 0.1390 -0.0757 0.9874 Baa -0.0045 -2.427 -0.866 -0.810 0.5919 0.7453 -0.3070 22 H(1) Bbb -0.0031 -1.672 -0.597 -0.558 -0.1231 0.4600 0.8793 Bcc 0.0077 4.100 1.463 1.367 0.7966 -0.4827 0.3640 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 0.000495211 -0.000788258 -0.000135479 2 1 0.002139257 -0.001365145 0.003155956 3 1 -0.001467270 -0.003203264 -0.000837016 4 1 0.002710782 -0.000371544 -0.002686315 5 6 0.003623186 -0.000900929 0.003780624 6 6 -0.000190778 0.000706083 0.002272277 7 1 -0.000359440 0.003119653 0.002391825 8 1 0.000246112 -0.002301691 0.003322064 9 6 0.002881105 -0.003588647 -0.004877628 10 1 -0.007974502 -0.001256096 0.002002468 11 6 -0.000649286 -0.000445340 -0.000080927 12 1 0.002030267 -0.002878802 -0.000977529 13 1 -0.001798603 -0.001845391 0.003560489 14 1 -0.003179993 -0.000710702 -0.002296870 15 6 0.000515197 0.000933449 -0.000198470 16 1 -0.001294810 0.003604509 0.000040660 17 1 0.002061560 -0.000040813 0.003443272 18 1 0.002933130 0.000739344 -0.002385938 19 8 0.004169033 0.003952440 -0.010902435 20 8 0.008240824 0.007371818 0.010582017 21 8 -0.014543389 -0.011496663 -0.003870610 22 1 -0.000587593 0.010765989 -0.005302434 ------------------------------------------------------------------- Cartesian Forces: Max 0.014543389 RMS 0.004282260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025824803 RMS 0.004957797 Search for a saddle point. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.37958 0.00161 0.00237 0.00276 0.00313 Eigenvalues --- 0.00355 0.00871 0.01119 0.03323 0.03510 Eigenvalues --- 0.03932 0.04196 0.04300 0.04378 0.04407 Eigenvalues --- 0.04508 0.04525 0.04631 0.05164 0.06420 Eigenvalues --- 0.07247 0.08430 0.09497 0.11617 0.11872 Eigenvalues --- 0.12082 0.12231 0.12617 0.13660 0.13843 Eigenvalues --- 0.14121 0.14544 0.14733 0.16955 0.17151 Eigenvalues --- 0.18320 0.19358 0.21794 0.23244 0.26090 Eigenvalues --- 0.26585 0.27065 0.27709 0.30421 0.31851 Eigenvalues --- 0.32433 0.32562 0.32671 0.32776 0.32977 Eigenvalues --- 0.33147 0.33253 0.33534 0.33614 0.33851 Eigenvalues --- 0.34235 0.37214 0.43269 0.47846 0.48479 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70766 0.38907 0.25138 0.14515 -0.13616 A18 D47 D46 A20 D37 1 -0.13480 0.12874 -0.12812 -0.11607 0.10702 RFO step: Lambda0=1.974430202D-03 Lambda=-5.11082529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04038739 RMS(Int)= 0.00131019 Iteration 2 RMS(Cart)= 0.00125570 RMS(Int)= 0.00004052 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00004051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07452 -0.00399 0.00000 -0.01202 -0.01202 2.06250 R2 2.07009 -0.00351 0.00000 -0.01099 -0.01099 2.05910 R3 2.07045 -0.00380 0.00000 -0.01099 -0.01099 2.05946 R4 2.90556 -0.00691 0.00000 -0.01792 -0.01792 2.88764 R5 2.95326 -0.01647 0.00000 -0.02824 -0.02824 2.92502 R6 2.89981 -0.00677 0.00000 -0.01783 -0.01783 2.88198 R7 2.70909 -0.00848 0.00000 -0.03248 -0.03248 2.67661 R8 2.07028 -0.00388 0.00000 -0.01126 -0.01126 2.05902 R9 2.07222 -0.00398 0.00000 -0.01187 -0.01187 2.06035 R10 2.90367 -0.01410 0.00000 -0.02281 -0.02281 2.88086 R11 2.38840 0.00554 0.00000 -0.07332 -0.07332 2.31508 R12 2.86039 -0.00678 0.00000 -0.01432 -0.01432 2.84607 R13 2.64278 -0.00962 0.00000 -0.01421 -0.01421 2.62858 R14 2.06608 -0.00357 0.00000 -0.01077 -0.01077 2.05531 R15 2.07799 -0.00432 0.00000 -0.01301 -0.01301 2.06499 R16 2.06415 -0.00395 0.00000 -0.01139 -0.01139 2.05276 R17 2.06942 -0.00378 0.00000 -0.01101 -0.01101 2.05841 R18 2.07440 -0.00397 0.00000 -0.01201 -0.01201 2.06239 R19 2.07084 -0.00380 0.00000 -0.01098 -0.01098 2.05986 R20 2.75656 -0.01766 0.00000 -0.07240 -0.07240 2.68416 R21 1.84315 -0.01200 0.00000 -0.02440 -0.02440 1.81875 A1 1.88957 0.00078 0.00000 0.00247 0.00246 1.89202 A2 1.89147 0.00061 0.00000 0.00309 0.00309 1.89456 A3 1.94178 -0.00067 0.00000 -0.00406 -0.00407 1.93771 A4 1.87959 0.00078 0.00000 0.00355 0.00355 1.88314 A5 1.94168 -0.00102 0.00000 -0.00398 -0.00399 1.93769 A6 1.91789 -0.00039 0.00000 -0.00061 -0.00061 1.91728 A7 1.95275 0.00129 0.00000 -0.00325 -0.00326 1.94949 A8 1.92949 -0.00200 0.00000 -0.00256 -0.00257 1.92692 A9 1.91763 0.00152 0.00000 0.00368 0.00368 1.92131 A10 1.95116 0.00230 0.00000 -0.00135 -0.00137 1.94979 A11 1.82577 -0.00615 0.00000 0.00251 0.00252 1.82829 A12 1.88294 0.00299 0.00000 0.00160 0.00160 1.88454 A13 1.92428 0.00654 0.00000 0.00005 0.00005 1.92433 A14 1.97726 0.00788 0.00000 -0.00483 -0.00483 1.97243 A15 1.82913 -0.02582 0.00000 -0.00527 -0.00527 1.82386 A16 1.87926 -0.00402 0.00000 0.00574 0.00573 1.88499 A17 1.89352 0.00646 0.00000 0.00103 0.00102 1.89454 A18 1.95925 0.00918 0.00000 0.00321 0.00319 1.96243 A19 1.65118 -0.00478 0.00000 0.02499 0.02491 1.67608 A20 2.07820 0.00040 0.00000 -0.02006 -0.02005 2.05815 A21 1.85904 0.00167 0.00000 0.00932 0.00921 1.86826 A22 1.91979 0.00194 0.00000 -0.01091 -0.01076 1.90903 A23 1.90563 0.00098 0.00000 0.00269 0.00249 1.90812 A24 2.01295 -0.00076 0.00000 -0.00064 -0.00063 2.01232 A25 1.91758 -0.00093 0.00000 -0.00513 -0.00514 1.91244 A26 1.91375 -0.00089 0.00000 -0.00465 -0.00466 1.90909 A27 1.94598 -0.00033 0.00000 0.00088 0.00088 1.94686 A28 1.89415 0.00078 0.00000 0.00195 0.00193 1.89608 A29 1.89754 0.00064 0.00000 0.00149 0.00149 1.89903 A30 1.89393 0.00080 0.00000 0.00568 0.00568 1.89961 A31 1.92546 -0.00063 0.00000 -0.00274 -0.00275 1.92271 A32 1.93343 -0.00058 0.00000 -0.00566 -0.00567 1.92776 A33 1.92855 -0.00064 0.00000 -0.00104 -0.00104 1.92751 A34 1.89818 0.00058 0.00000 0.00239 0.00237 1.90056 A35 1.88971 0.00071 0.00000 0.00472 0.00472 1.89443 A36 1.88737 0.00062 0.00000 0.00272 0.00271 1.89009 A37 1.92269 -0.00349 0.00000 0.00049 0.00049 1.92318 A38 1.73519 -0.00064 0.00000 0.02239 0.02239 1.75758 D1 1.13899 0.00269 0.00000 -0.00762 -0.00761 1.13138 D2 -1.04794 0.00023 0.00000 -0.00148 -0.00148 -1.04942 D3 -3.12424 -0.00317 0.00000 -0.00418 -0.00417 -3.12841 D4 -0.96941 0.00285 0.00000 -0.00525 -0.00525 -0.97466 D5 3.12684 0.00039 0.00000 0.00088 0.00087 3.12772 D6 1.05054 -0.00301 0.00000 -0.00181 -0.00181 1.04873 D7 -3.04936 0.00277 0.00000 -0.00675 -0.00675 -3.05611 D8 1.04689 0.00031 0.00000 -0.00062 -0.00063 1.04627 D9 -1.02941 -0.00309 0.00000 -0.00332 -0.00332 -1.03272 D10 -2.53563 -0.00272 0.00000 -0.01666 -0.01666 -2.55230 D11 -0.42834 0.00223 0.00000 -0.01256 -0.01257 -0.44091 D12 1.71318 0.00066 0.00000 -0.01502 -0.01502 1.69816 D13 -0.36071 -0.00261 0.00000 -0.02356 -0.02356 -0.38427 D14 1.74658 0.00233 0.00000 -0.01946 -0.01947 1.72712 D15 -2.39509 0.00076 0.00000 -0.02192 -0.02191 -2.41700 D16 1.67238 -0.00149 0.00000 -0.02089 -0.02089 1.65150 D17 -2.50351 0.00345 0.00000 -0.01678 -0.01679 -2.52030 D18 -0.36199 0.00188 0.00000 -0.01925 -0.01924 -0.38124 D19 -3.09325 -0.00025 0.00000 -0.00401 -0.00400 -3.09725 D20 1.08713 -0.00020 0.00000 -0.00150 -0.00150 1.08563 D21 -1.00418 -0.00018 0.00000 -0.00055 -0.00055 -1.00473 D22 1.00211 -0.00214 0.00000 0.00319 0.00319 1.00530 D23 -1.10070 -0.00208 0.00000 0.00570 0.00570 -1.09500 D24 3.09118 -0.00206 0.00000 0.00665 0.00665 3.09783 D25 -0.99603 0.00227 0.00000 -0.00004 -0.00004 -0.99607 D26 -3.09884 0.00233 0.00000 0.00247 0.00247 -3.09638 D27 1.09304 0.00235 0.00000 0.00341 0.00341 1.09645 D28 0.26319 -0.00043 0.00000 0.00863 0.00850 0.27169 D29 -1.76020 0.00025 0.00000 0.01250 0.01255 -1.74764 D30 2.21057 -0.00072 0.00000 0.02216 0.02224 2.23281 D31 -1.79227 0.00229 0.00000 0.01081 0.01068 -1.78159 D32 2.46753 0.00297 0.00000 0.01468 0.01474 2.48227 D33 0.15511 0.00200 0.00000 0.02434 0.02442 0.17954 D34 2.41633 -0.00251 0.00000 0.00107 0.00093 2.41726 D35 0.39295 -0.00184 0.00000 0.00495 0.00499 0.39793 D36 -1.91947 -0.00281 0.00000 0.01460 0.01468 -1.90480 D37 0.93349 -0.00231 0.00000 0.00175 0.00176 0.93525 D38 -1.14686 -0.00215 0.00000 0.00535 0.00535 -1.14152 D39 3.03845 -0.00235 0.00000 0.00076 0.00076 3.03921 D40 -0.94207 0.00220 0.00000 -0.01127 -0.01131 -0.95338 D41 -3.02242 0.00236 0.00000 -0.00768 -0.00773 -3.03015 D42 1.16289 0.00216 0.00000 -0.01227 -0.01231 1.15058 D43 -3.10625 -0.00012 0.00000 -0.00550 -0.00546 -3.11171 D44 1.09658 0.00003 0.00000 -0.00191 -0.00188 1.09471 D45 -1.00129 -0.00016 0.00000 -0.00650 -0.00646 -1.00775 D46 -3.10396 0.00198 0.00000 0.00451 0.00448 -3.09948 D47 -1.34013 -0.00234 0.00000 0.03738 0.03737 -1.30276 D48 0.83146 0.00048 0.00000 0.02454 0.02458 0.85604 D49 2.09603 -0.00105 0.00000 -0.13848 -0.13848 1.95755 Item Value Threshold Converged? Maximum Force 0.025825 0.000450 NO RMS Force 0.004958 0.000300 NO Maximum Displacement 0.145705 0.001800 NO RMS Displacement 0.040369 0.001200 NO Predicted change in Energy=-1.665287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211012 1.223576 0.140984 2 1 0 -2.708193 1.460769 -0.801228 3 1 0 -1.522186 2.033353 0.379876 4 1 0 -2.963057 1.180327 0.928554 5 6 0 -1.475806 -0.113020 0.051555 6 6 0 -0.315283 -0.060461 -0.971324 7 1 0 -0.200569 -1.026692 -1.461663 8 1 0 -0.462269 0.694313 -1.744270 9 6 0 0.925914 0.205314 -0.127022 10 1 0 0.414220 -0.082408 0.948254 11 6 0 1.450810 1.615778 -0.069203 12 1 0 0.651791 2.289926 0.230821 13 1 0 1.804207 1.912115 -1.059852 14 1 0 2.270496 1.707754 0.637652 15 6 0 -2.455342 -1.238606 -0.263767 16 1 0 -1.934722 -2.195217 -0.282277 17 1 0 -2.926169 -1.073655 -1.234435 18 1 0 -3.238526 -1.284770 0.492975 19 8 0 -0.853041 -0.409284 1.288721 20 8 0 1.864015 -0.764639 -0.464652 21 8 0 3.033313 -0.612407 0.327241 22 1 0 2.990267 -1.409675 0.864647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091428 0.000000 3 H 1.089628 1.769032 0.000000 4 H 1.089821 1.770805 1.762048 0.000000 5 C 1.528075 2.173208 2.171834 2.157264 0.000000 6 C 2.545539 2.840615 2.768829 3.487091 1.547856 7 H 3.416732 3.593301 3.808124 4.267951 2.179645 8 H 2.625339 2.553617 2.725518 3.692443 2.214505 9 C 3.308925 3.903518 3.097073 4.145960 2.429297 10 H 3.041237 3.897634 2.923896 3.605674 2.092177 11 C 3.688759 4.225778 3.035580 4.546137 3.401236 12 H 3.056274 3.611387 2.194133 3.845148 3.214491 13 H 4.247126 4.542285 3.626624 5.216903 4.011843 14 H 4.534867 5.188326 3.815350 5.268100 4.206365 15 C 2.507161 2.763951 3.462769 2.744200 1.525078 16 H 3.455955 3.772771 4.299934 3.730667 2.158145 17 H 2.771370 2.580404 3.772355 3.124150 2.163364 18 H 2.733401 3.081266 3.737454 2.518395 2.162183 19 O 2.414045 3.362525 2.690767 2.666223 1.416399 20 O 4.574455 5.096157 4.473069 5.387443 3.441726 21 O 5.559538 6.207769 5.268338 6.287442 4.545057 22 H 5.874606 6.594470 5.696637 6.492631 4.721042 6 7 8 9 10 6 C 0.000000 7 H 1.089584 0.000000 8 H 1.090291 1.763579 0.000000 9 C 1.524484 2.137304 2.186701 0.000000 10 H 2.053640 2.660327 2.936190 1.225085 0.000000 11 C 2.596668 3.413011 2.704592 1.506077 2.234630 12 H 2.811530 3.819813 2.772741 2.132791 2.489802 13 H 2.896745 3.580108 2.662402 2.134184 3.153201 14 H 3.521596 4.241519 3.764122 2.156375 2.597482 15 C 2.543328 2.562004 3.146491 3.679198 3.322676 16 H 2.766685 2.400767 3.557375 3.737631 3.390530 17 H 2.812920 2.735458 3.075133 4.207216 4.111557 18 H 3.491197 3.621656 4.077945 4.466241 3.872404 19 O 2.349184 2.893358 3.251101 2.355152 1.352301 20 O 2.345617 2.307642 3.029449 1.390984 2.136269 21 O 3.633732 3.718844 4.268228 2.305679 2.743393 22 H 4.014701 3.967345 4.811779 2.802348 2.899077 11 12 13 14 15 11 C 0.000000 12 H 1.087622 0.000000 13 H 1.092744 1.771056 0.000000 14 H 1.086273 1.767666 1.772205 0.000000 15 C 4.841837 4.727518 5.357663 5.641555 0.000000 16 H 5.102049 5.202866 5.608421 5.810620 1.089263 17 H 5.267709 5.124689 5.596585 6.184357 1.091368 18 H 5.542482 5.289777 6.169320 6.271001 1.090030 19 O 3.354484 3.266405 4.238591 3.829128 2.380202 20 O 2.448163 3.359098 2.742783 2.737340 4.349925 21 O 2.761574 3.755593 3.131764 2.461990 5.555786 22 H 3.520706 4.422358 4.018050 3.207485 5.563923 16 17 18 19 20 16 H 0.000000 17 H 1.774112 0.000000 18 H 1.769134 1.768073 0.000000 19 O 2.612972 3.332501 2.662748 0.000000 20 O 4.063276 4.861473 5.217616 3.253150 0.000000 21 O 5.249587 6.177945 6.309953 4.008672 1.420397 22 H 5.117423 6.286754 6.241122 3.993950 1.857835 21 22 21 O 0.000000 22 H 0.962442 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 6 0 -2.209873 1.231629 0.137303 2 1 0 -2.704482 1.467349 -0.806631 3 1 0 -1.520225 2.040823 0.375796 4 1 0 -2.963801 1.191586 0.923242 5 6 0 -1.476734 -0.106425 0.052846 6 6 0 -0.313773 -0.058341 -0.967482 7 1 0 -0.199572 -1.025966 -1.455185 8 1 0 -0.457699 0.694781 -1.742612 9 6 0 0.925927 0.207406 -0.120976 10 1 0 0.411274 -0.076809 0.953821 11 6 0 1.453083 1.617117 -0.065405 12 1 0 0.654521 2.293350 0.231124 13 1 0 1.809261 1.910423 -1.055959 14 1 0 2.271295 1.709441 0.643111 15 6 0 -2.457452 -1.231122 -0.261973 16 1 0 -1.938415 -2.188655 -0.276938 17 1 0 -2.925764 -1.067758 -1.234125 18 1 0 -3.242452 -1.274103 0.493072 19 8 0 -0.857321 -0.400704 1.292166 20 8 0 1.863155 -0.764960 -0.454063 21 8 0 3.030884 -0.612763 0.340147 22 1 0 2.985249 -1.408635 0.879404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9149270 0.9642043 0.8639949 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8755098058 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8612725836 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000924 0.000130 0.000411 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 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) = -461.989477811 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 -0.000035182 0.000138759 0.000057403 2 1 0.000025914 0.000009348 -0.000014243 3 1 -0.000088125 -0.000031448 0.000017374 4 1 -0.000022328 -0.000024648 -0.000017148 5 6 -0.000392456 0.000295482 0.000117405 6 6 0.000087478 -0.000154372 -0.000198512 7 1 0.000038334 -0.000118095 0.000221772 8 1 -0.000039037 -0.000119048 -0.000101107 9 6 0.000325361 0.000400897 -0.001040583 10 1 -0.000872875 -0.000468815 0.001363020 11 6 0.000128804 0.000099026 -0.000069660 12 1 0.000098536 0.000006609 -0.000027677 13 1 0.000020108 0.000012493 -0.000012392 14 1 -0.000021863 0.000016494 0.000049667 15 6 -0.000133713 -0.000044034 -0.000059257 16 1 0.000010498 0.000000316 -0.000003554 17 1 0.000026880 0.000007652 -0.000015445 18 1 -0.000011447 0.000021654 -0.000009893 19 8 0.000496143 -0.000264523 -0.000008177 20 8 -0.001230045 0.000360328 -0.001499716 21 8 0.001643906 0.000050487 0.000666307 22 1 -0.000054893 -0.000194565 0.000584416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643906 RMS 0.000434341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001988397 RMS 0.000290445 Search for a saddle point. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.37477 0.00014 0.00163 0.00237 0.00283 Eigenvalues --- 0.00344 0.00881 0.01116 0.03326 0.03511 Eigenvalues --- 0.03931 0.04196 0.04301 0.04377 0.04406 Eigenvalues --- 0.04508 0.04525 0.04633 0.05172 0.06419 Eigenvalues --- 0.07252 0.08430 0.09490 0.11614 0.11872 Eigenvalues --- 0.12083 0.12230 0.12617 0.13679 0.13846 Eigenvalues --- 0.14121 0.14544 0.14735 0.17084 0.17297 Eigenvalues --- 0.18320 0.19357 0.21804 0.23244 0.26090 Eigenvalues --- 0.26589 0.27133 0.27994 0.30471 0.31888 Eigenvalues --- 0.32431 0.32562 0.32672 0.32775 0.32977 Eigenvalues --- 0.33148 0.33253 0.33534 0.33620 0.33859 Eigenvalues --- 0.34253 0.37216 0.43482 0.48019 0.48577 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70562 0.39093 0.25154 0.14744 -0.13650 A18 D46 D47 A20 D37 1 -0.13435 -0.12859 0.12758 -0.11469 0.10842 RFO step: Lambda0=8.007921599D-06 Lambda=-7.33298777D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07106825 RMS(Int)= 0.05702487 Iteration 2 RMS(Cart)= 0.03084515 RMS(Int)= 0.03804336 Iteration 3 RMS(Cart)= 0.03187544 RMS(Int)= 0.01897670 Iteration 4 RMS(Cart)= 0.03117918 RMS(Int)= 0.00315061 Iteration 5 RMS(Cart)= 0.00295057 RMS(Int)= 0.00005713 Iteration 6 RMS(Cart)= 0.00001365 RMS(Int)= 0.00005658 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06250 0.00000 0.00000 -0.00053 -0.00053 2.06197 R2 2.05910 -0.00007 0.00000 -0.00182 -0.00182 2.05728 R3 2.05946 0.00000 0.00000 -0.00023 -0.00023 2.05924 R4 2.88764 0.00014 0.00000 0.00044 0.00044 2.88808 R5 2.92502 0.00013 0.00000 -0.00319 -0.00319 2.92184 R6 2.88198 0.00010 0.00000 -0.00033 -0.00033 2.88165 R7 2.67661 0.00027 0.00000 0.00405 0.00405 2.68065 R8 2.05902 0.00001 0.00000 0.00019 0.00019 2.05921 R9 2.06035 -0.00001 0.00000 -0.00105 -0.00105 2.05930 R10 2.88086 0.00009 0.00000 0.00131 0.00131 2.88216 R11 2.31508 0.00167 0.00000 0.01581 0.01581 2.33088 R12 2.84607 0.00020 0.00000 0.00047 0.00047 2.84655 R13 2.62858 0.00015 0.00000 0.01259 0.01259 2.64117 R14 2.05531 -0.00008 0.00000 -0.00128 -0.00128 2.05403 R15 2.06499 0.00002 0.00000 -0.00037 -0.00037 2.06462 R16 2.05276 0.00002 0.00000 -0.00006 -0.00006 2.05270 R17 2.05841 0.00000 0.00000 -0.00057 -0.00057 2.05784 R18 2.06239 0.00000 0.00000 -0.00069 -0.00069 2.06170 R19 2.05986 0.00000 0.00000 -0.00051 -0.00051 2.05935 R20 2.68416 0.00199 0.00000 0.00845 0.00845 2.69261 R21 1.81875 0.00049 0.00000 0.00675 0.00675 1.82550 A1 1.89202 -0.00002 0.00000 -0.00006 -0.00006 1.89196 A2 1.89456 0.00001 0.00000 -0.00012 -0.00012 1.89444 A3 1.93771 -0.00002 0.00000 -0.00168 -0.00168 1.93603 A4 1.88314 -0.00002 0.00000 -0.00125 -0.00124 1.88190 A5 1.93769 0.00007 0.00000 0.00453 0.00454 1.94223 A6 1.91728 -0.00003 0.00000 -0.00148 -0.00148 1.91580 A7 1.94949 0.00026 0.00000 0.00856 0.00857 1.95806 A8 1.92692 -0.00021 0.00000 -0.00382 -0.00382 1.92310 A9 1.92131 0.00015 0.00000 0.00570 0.00572 1.92703 A10 1.94979 0.00000 0.00000 -0.00017 -0.00017 1.94963 A11 1.82829 -0.00032 0.00000 -0.01047 -0.01048 1.81781 A12 1.88454 0.00012 0.00000 -0.00015 -0.00016 1.88438 A13 1.92433 0.00002 0.00000 -0.01770 -0.01789 1.90644 A14 1.97243 0.00019 0.00000 0.01111 0.01102 1.98345 A15 1.82386 -0.00044 0.00000 -0.00291 -0.00314 1.82072 A16 1.88499 -0.00004 0.00000 0.00688 0.00707 1.89206 A17 1.89454 0.00012 0.00000 -0.01857 -0.01875 1.87579 A18 1.96243 0.00015 0.00000 0.01897 0.01892 1.98135 A19 1.67608 -0.00031 0.00000 -0.00518 -0.00540 1.67069 A20 2.05815 0.00037 0.00000 0.01449 0.01441 2.07256 A21 1.86826 -0.00003 0.00000 -0.00278 -0.00274 1.86552 A22 1.90903 0.00013 0.00000 0.01849 0.01841 1.92744 A23 1.90812 0.00010 0.00000 -0.01163 -0.01159 1.89653 A24 2.01232 -0.00027 0.00000 -0.01330 -0.01324 1.99908 A25 1.91244 0.00010 0.00000 0.01355 0.01356 1.92600 A26 1.90909 0.00001 0.00000 -0.00732 -0.00734 1.90175 A27 1.94686 -0.00002 0.00000 -0.00566 -0.00569 1.94117 A28 1.89608 -0.00004 0.00000 -0.00160 -0.00158 1.89450 A29 1.89903 -0.00005 0.00000 0.00208 0.00208 1.90111 A30 1.89961 0.00001 0.00000 -0.00101 -0.00107 1.89855 A31 1.92271 0.00000 0.00000 0.00192 0.00191 1.92462 A32 1.92776 -0.00004 0.00000 -0.00625 -0.00625 1.92151 A33 1.92751 0.00000 0.00000 0.00221 0.00221 1.92972 A34 1.90056 0.00001 0.00000 -0.00047 -0.00047 1.90009 A35 1.89443 0.00002 0.00000 0.00292 0.00291 1.89734 A36 1.89009 0.00001 0.00000 -0.00025 -0.00025 1.88984 A37 1.92318 0.00030 0.00000 0.01397 0.01397 1.93715 A38 1.75758 0.00031 0.00000 0.02706 0.02706 1.78464 D1 1.13138 0.00005 0.00000 -0.02628 -0.02629 1.10509 D2 -1.04942 0.00002 0.00000 -0.02949 -0.02949 -1.07891 D3 -3.12841 -0.00010 0.00000 -0.03051 -0.03049 3.12428 D4 -0.97466 0.00003 0.00000 -0.02812 -0.02814 -1.00280 D5 3.12772 0.00000 0.00000 -0.03133 -0.03133 3.09638 D6 1.04873 -0.00011 0.00000 -0.03235 -0.03233 1.01639 D7 -3.05611 0.00003 0.00000 -0.02848 -0.02849 -3.08460 D8 1.04627 0.00000 0.00000 -0.03168 -0.03168 1.01458 D9 -1.03272 -0.00012 0.00000 -0.03270 -0.03268 -1.06541 D10 -2.55230 -0.00008 0.00000 -0.11685 -0.11679 -2.66909 D11 -0.44091 0.00001 0.00000 -0.11308 -0.11312 -0.55404 D12 1.69816 0.00001 0.00000 -0.08526 -0.08531 1.61285 D13 -0.38427 -0.00016 0.00000 -0.11554 -0.11548 -0.49975 D14 1.72712 -0.00007 0.00000 -0.11177 -0.11181 1.61531 D15 -2.41700 -0.00007 0.00000 -0.08395 -0.08399 -2.50099 D16 1.65150 -0.00020 0.00000 -0.12184 -0.12175 1.52974 D17 -2.52030 -0.00011 0.00000 -0.11807 -0.11808 -2.63839 D18 -0.38124 -0.00011 0.00000 -0.09025 -0.09027 -0.47150 D19 -3.09725 0.00001 0.00000 0.01192 0.01191 -3.08534 D20 1.08563 0.00003 0.00000 0.01528 0.01528 1.10091 D21 -1.00473 0.00003 0.00000 0.01819 0.01818 -0.98654 D22 1.00530 -0.00017 0.00000 0.00374 0.00373 1.00904 D23 -1.09500 -0.00015 0.00000 0.00711 0.00710 -1.08790 D24 3.09783 -0.00015 0.00000 0.01001 0.01001 3.10784 D25 -0.99607 0.00015 0.00000 0.01652 0.01652 -0.97955 D26 -3.09638 0.00016 0.00000 0.01988 0.01989 -3.07648 D27 1.09645 0.00017 0.00000 0.02279 0.02280 1.11925 D28 0.27169 -0.00002 0.00000 0.03857 0.03857 0.31026 D29 -1.74764 -0.00012 0.00000 0.01447 0.01450 -1.73314 D30 2.23281 -0.00003 0.00000 0.02348 0.02351 2.25632 D31 -1.78159 0.00013 0.00000 0.06918 0.06907 -1.71252 D32 2.48227 0.00003 0.00000 0.04507 0.04501 2.52727 D33 0.17954 0.00012 0.00000 0.05408 0.05401 0.23355 D34 2.41726 0.00001 0.00000 0.06119 0.06122 2.47848 D35 0.39793 -0.00009 0.00000 0.03708 0.03716 0.43509 D36 -1.90480 0.00000 0.00000 0.04609 0.04616 -1.85864 D37 0.93525 -0.00005 0.00000 -0.00322 -0.00315 0.93210 D38 -1.14152 -0.00007 0.00000 -0.00498 -0.00488 -1.14640 D39 3.03921 -0.00007 0.00000 0.00478 0.00484 3.04406 D40 -0.95338 0.00004 0.00000 -0.01705 -0.01715 -0.97053 D41 -3.03015 0.00003 0.00000 -0.01881 -0.01888 -3.04903 D42 1.15058 0.00003 0.00000 -0.00905 -0.00916 1.14142 D43 -3.11171 -0.00001 0.00000 -0.00661 -0.00660 -3.11831 D44 1.09471 -0.00002 0.00000 -0.00837 -0.00833 1.08637 D45 -1.00775 -0.00002 0.00000 0.00139 0.00139 -1.00636 D46 -3.09948 0.00033 0.00000 0.12398 0.12401 -2.97547 D47 -1.30276 0.00001 0.00000 0.11232 0.11226 -1.19050 D48 0.85604 0.00008 0.00000 0.11777 0.11780 0.97384 D49 1.95755 -0.00060 0.00000 -0.79217 -0.79217 1.16538 Item Value Threshold Converged? Maximum Force 0.001988 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.798625 0.001800 NO RMS Displacement 0.136071 0.001200 NO Predicted change in Energy=-6.586910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136166 1.198928 0.225618 2 1 0 -2.623482 1.516157 -0.697686 3 1 0 -1.422756 1.967097 0.519142 4 1 0 -2.890504 1.127513 1.008766 5 6 0 -1.450289 -0.154653 0.043642 6 6 0 -0.311518 -0.096523 -1.000609 7 1 0 -0.183101 -1.082307 -1.446874 8 1 0 -0.487917 0.622755 -1.800015 9 6 0 0.938707 0.200756 -0.179196 10 1 0 0.454453 -0.129957 0.905944 11 6 0 1.445888 1.617844 -0.118771 12 1 0 0.651816 2.290489 0.194998 13 1 0 1.781958 1.917385 -1.114257 14 1 0 2.278261 1.708370 0.573243 15 6 0 -2.480338 -1.223944 -0.304137 16 1 0 -2.001525 -2.199181 -0.378200 17 1 0 -2.955227 -0.990699 -1.258270 18 1 0 -3.255216 -1.272134 0.460601 19 8 0 -0.801477 -0.545704 1.242966 20 8 0 1.900210 -0.744713 -0.546643 21 8 0 3.029311 -0.688029 0.320629 22 1 0 2.657768 -0.987061 1.160697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091146 0.000000 3 H 1.088666 1.767982 0.000000 4 H 1.089701 1.770401 1.760374 0.000000 5 C 1.528308 2.171993 2.174552 2.156301 0.000000 6 C 2.551699 2.835079 2.793389 3.490991 1.546169 7 H 3.437401 3.642631 3.834166 4.271241 2.165166 8 H 2.674302 2.563969 2.838955 3.730477 2.220269 9 C 3.258077 3.832532 3.030534 4.114971 2.425546 10 H 2.989998 3.841224 2.840979 3.574989 2.090985 11 C 3.622872 4.111600 2.959396 4.507334 3.399406 12 H 2.994209 3.481961 2.124500 3.816119 3.228076 13 H 4.202754 4.443244 3.597313 5.192594 4.010173 14 H 4.457302 5.067474 3.710444 5.219503 4.201597 15 C 2.503878 2.771917 3.461070 2.724206 1.524905 16 H 3.453964 3.780560 4.300937 3.712256 2.159145 17 H 2.768980 2.590103 3.775740 3.103298 2.158422 18 H 2.722800 3.084685 3.722090 2.488334 2.163419 19 O 2.420771 3.367061 2.687764 2.686734 1.418540 20 O 4.546038 5.059460 4.419492 5.373590 3.452890 21 O 5.500163 6.152193 5.187485 6.230084 4.519738 22 H 5.351143 6.132804 5.078318 5.939515 4.337839 6 7 8 9 10 6 C 0.000000 7 H 1.089685 0.000000 8 H 1.089737 1.767727 0.000000 9 C 1.525175 2.124079 2.200089 0.000000 10 H 2.054939 2.617097 2.962575 1.233450 0.000000 11 C 2.608672 3.421736 2.748887 1.506327 2.255613 12 H 2.838189 3.842991 2.839085 2.142267 2.530406 13 H 2.907126 3.601422 2.701604 2.128903 3.167821 14 H 3.527266 4.234035 3.802979 2.152549 2.610825 15 C 2.541639 2.569670 3.101240 3.706110 3.357694 16 H 2.768517 2.386658 3.503697 3.800561 3.458691 17 H 2.802701 2.780044 2.997389 4.212681 4.129239 18 H 3.490351 3.621102 4.044618 4.490850 3.906987 19 O 2.339969 2.811685 3.274653 2.368119 1.365207 20 O 2.349038 2.294465 3.023915 1.397648 2.139660 21 O 3.640974 3.687697 4.311169 2.326025 2.698876 22 H 3.779017 3.857335 4.610060 2.482216 2.377840 11 12 13 14 15 11 C 0.000000 12 H 1.086946 0.000000 13 H 1.092547 1.769344 0.000000 14 H 1.086243 1.768405 1.771344 0.000000 15 C 4.850296 4.734001 5.356436 5.657961 0.000000 16 H 5.149916 5.246514 5.639383 5.872884 1.088960 17 H 5.241447 5.088117 5.560451 6.166750 1.091004 18 H 5.548696 5.294122 6.166549 6.286132 1.089763 19 O 3.403809 3.354741 4.277551 3.874811 2.381620 20 O 2.443596 3.364665 2.724506 2.722991 4.413351 21 O 2.831494 3.813114 3.225363 2.524008 5.570797 22 H 3.145032 3.962165 3.791868 2.784686 5.348083 16 17 18 19 20 16 H 0.000000 17 H 1.773273 0.000000 18 H 1.770520 1.767403 0.000000 19 O 2.608118 3.330591 2.675936 0.000000 20 O 4.167420 4.913470 5.279311 3.246755 0.000000 21 O 5.299175 6.196711 6.313165 3.942829 1.424866 22 H 5.054350 6.112048 5.961106 3.488258 1.883517 21 22 21 O 0.000000 22 H 0.966012 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 6 0 -2.136249 1.257325 0.224369 2 1 0 -2.610315 1.577805 -0.704692 3 1 0 -1.415354 2.016827 0.522128 4 1 0 -2.898987 1.198914 1.000427 5 6 0 -1.467055 -0.106044 0.053703 6 6 0 -0.317605 -0.067047 -0.979683 7 1 0 -0.198268 -1.056067 -1.421282 8 1 0 -0.476542 0.651684 -1.783232 9 6 0 0.928571 0.216246 -0.147247 10 1 0 0.429462 -0.104007 0.934293 11 6 0 1.454300 1.626558 -0.086808 12 1 0 0.666432 2.310991 0.216947 13 1 0 1.803961 1.917964 -1.080024 14 1 0 2.281126 1.708301 0.612907 15 6 0 -2.508102 -1.162555 -0.300333 16 1 0 -2.041856 -2.144432 -0.366398 17 1 0 -2.970584 -0.926329 -1.259811 18 1 0 -3.290885 -1.197531 0.457038 19 8 0 -0.835171 -0.501534 1.260586 20 8 0 1.880667 -0.743440 -0.502118 21 8 0 3.002035 -0.698918 0.375831 22 1 0 2.618409 -0.989893 1.213293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8750083 0.9710927 0.8713849 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 506.0867569739 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 = 506.0722632590 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.010362 -0.000167 0.006297 Ang= -1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 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) = -461.987642525 A.U. after 18 cycles NFock= 18 Conv=0.76D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7589 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7589, 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 6 -0.000026476 -0.000296581 -0.000075577 2 1 -0.000108020 0.000019682 -0.000037971 3 1 0.000075655 0.000093558 0.000105602 4 1 -0.000005502 0.000056298 0.000070397 5 6 0.000408207 0.000408725 0.000104859 6 6 -0.000030386 -0.001180014 0.001244763 7 1 -0.000139584 0.000336895 -0.000744186 8 1 0.000163302 0.000675816 0.000373337 9 6 0.002829391 -0.002145318 -0.000667173 10 1 0.001737080 0.001120494 -0.002823848 11 6 -0.000222202 0.000016443 -0.000003929 12 1 -0.000003405 -0.000003474 0.000272824 13 1 0.000141272 -0.000008741 0.000156455 14 1 0.000424493 0.000501460 -0.000071139 15 6 0.000373860 -0.000276621 0.000192654 16 1 -0.000013554 -0.000098656 0.000030074 17 1 -0.000094821 0.000036544 -0.000066913 18 1 0.000027966 -0.000085208 0.000077752 19 8 -0.001913171 0.000283924 -0.000336888 20 8 -0.001965843 -0.001224865 0.003922690 21 8 -0.002224607 0.004668705 -0.000927680 22 1 0.000566344 -0.002899065 -0.000796104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668705 RMS 0.001183915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005450842 RMS 0.000942099 Search for a saddle point. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.37287 0.00163 0.00234 0.00252 0.00344 Eigenvalues --- 0.00708 0.00904 0.01123 0.03330 0.03511 Eigenvalues --- 0.03932 0.04199 0.04301 0.04379 0.04406 Eigenvalues --- 0.04508 0.04525 0.04635 0.05173 0.06419 Eigenvalues --- 0.07254 0.08431 0.09505 0.11614 0.11872 Eigenvalues --- 0.12083 0.12230 0.12617 0.13684 0.13850 Eigenvalues --- 0.14121 0.14544 0.14735 0.17086 0.17304 Eigenvalues --- 0.18321 0.19357 0.21811 0.23244 0.26090 Eigenvalues --- 0.26589 0.27162 0.27994 0.30477 0.31889 Eigenvalues --- 0.32432 0.32562 0.32672 0.32775 0.32977 Eigenvalues --- 0.33148 0.33253 0.33534 0.33620 0.33860 Eigenvalues --- 0.34253 0.37220 0.43597 0.48033 0.48577 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70531 0.39102 0.25273 0.14749 -0.14013 A18 D47 D46 A20 D37 1 -0.13640 0.12972 -0.12662 -0.11460 0.10812 RFO step: Lambda0=7.827340978D-05 Lambda=-3.12793988D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03488987 RMS(Int)= 0.02986402 Iteration 2 RMS(Cart)= 0.03190243 RMS(Int)= 0.01114168 Iteration 3 RMS(Cart)= 0.01787101 RMS(Int)= 0.00103082 Iteration 4 RMS(Cart)= 0.00099510 RMS(Int)= 0.00001363 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001356 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06197 0.00009 0.00000 0.00044 0.00044 2.06241 R2 2.05728 0.00014 0.00000 0.00080 0.00080 2.05808 R3 2.05924 0.00005 0.00000 0.00021 0.00021 2.05944 R4 2.88808 -0.00007 0.00000 -0.00001 -0.00001 2.88808 R5 2.92184 0.00098 0.00000 0.00107 0.00107 2.92291 R6 2.88165 0.00004 0.00000 0.00054 0.00054 2.88219 R7 2.68065 -0.00124 0.00000 -0.00392 -0.00392 2.67673 R8 2.05921 -0.00002 0.00000 -0.00002 -0.00002 2.05919 R9 2.05930 0.00015 0.00000 0.00087 0.00087 2.06018 R10 2.88216 0.00055 0.00000 -0.00076 -0.00076 2.88141 R11 2.33088 -0.00347 0.00000 -0.00410 -0.00410 2.32679 R12 2.84655 0.00060 0.00000 0.00125 0.00125 2.84780 R13 2.64117 -0.00344 0.00000 -0.01296 -0.01296 2.62821 R14 2.05403 0.00008 0.00000 0.00038 0.00038 2.05441 R15 2.06462 -0.00010 0.00000 0.00019 0.00019 2.06480 R16 2.05270 0.00032 0.00000 0.00046 0.00046 2.05316 R17 2.05784 0.00008 0.00000 0.00038 0.00038 2.05822 R18 2.06170 0.00011 0.00000 0.00054 0.00054 2.06224 R19 2.05935 0.00004 0.00000 0.00029 0.00029 2.05964 R20 2.69261 -0.00229 0.00000 -0.00257 -0.00257 2.69004 R21 1.82550 -0.00001 0.00000 -0.00356 -0.00356 1.82194 A1 1.89196 0.00001 0.00000 0.00038 0.00038 1.89234 A2 1.89444 -0.00004 0.00000 -0.00023 -0.00023 1.89421 A3 1.93603 0.00005 0.00000 0.00159 0.00159 1.93762 A4 1.88190 -0.00006 0.00000 -0.00026 -0.00026 1.88164 A5 1.94223 0.00000 0.00000 -0.00161 -0.00161 1.94061 A6 1.91580 0.00004 0.00000 0.00011 0.00011 1.91590 A7 1.95806 -0.00019 0.00000 -0.00221 -0.00221 1.95585 A8 1.92310 0.00059 0.00000 0.00138 0.00138 1.92448 A9 1.92703 -0.00041 0.00000 -0.00232 -0.00232 1.92472 A10 1.94963 -0.00052 0.00000 -0.00080 -0.00080 1.94882 A11 1.81781 0.00105 0.00000 0.00375 0.00375 1.82156 A12 1.88438 -0.00055 0.00000 0.00030 0.00030 1.88468 A13 1.90644 -0.00061 0.00000 0.00767 0.00763 1.91407 A14 1.98345 -0.00136 0.00000 -0.00407 -0.00409 1.97936 A15 1.82072 0.00373 0.00000 0.00175 0.00171 1.82243 A16 1.89206 0.00058 0.00000 -0.00345 -0.00342 1.88864 A17 1.87579 -0.00070 0.00000 0.00787 0.00783 1.88363 A18 1.98135 -0.00158 0.00000 -0.00836 -0.00836 1.97299 A19 1.67069 0.00058 0.00000 -0.00149 -0.00156 1.66913 A20 2.07256 -0.00065 0.00000 -0.00689 -0.00692 2.06564 A21 1.86552 0.00051 0.00000 0.00378 0.00379 1.86932 A22 1.92744 -0.00022 0.00000 -0.00898 -0.00903 1.91842 A23 1.89653 -0.00017 0.00000 0.00693 0.00695 1.90348 A24 1.99908 0.00004 0.00000 0.00633 0.00635 2.00543 A25 1.92600 -0.00015 0.00000 -0.00614 -0.00613 1.91986 A26 1.90175 0.00000 0.00000 0.00342 0.00342 1.90517 A27 1.94117 0.00073 0.00000 0.00462 0.00461 1.94578 A28 1.89450 0.00010 0.00000 0.00121 0.00122 1.89572 A29 1.90111 -0.00028 0.00000 -0.00218 -0.00217 1.89893 A30 1.89855 -0.00042 0.00000 -0.00093 -0.00095 1.89760 A31 1.92462 0.00006 0.00000 -0.00093 -0.00093 1.92369 A32 1.92151 0.00003 0.00000 0.00332 0.00332 1.92483 A33 1.92972 -0.00002 0.00000 -0.00124 -0.00124 1.92848 A34 1.90009 -0.00001 0.00000 0.00043 0.00042 1.90051 A35 1.89734 -0.00007 0.00000 -0.00171 -0.00171 1.89563 A36 1.88984 0.00000 0.00000 0.00011 0.00011 1.88995 A37 1.93715 -0.00209 0.00000 -0.01156 -0.01156 1.92558 A38 1.78464 -0.00028 0.00000 -0.01753 -0.01753 1.76711 D1 1.10509 -0.00041 0.00000 0.00433 0.00433 1.10942 D2 -1.07891 -0.00004 0.00000 0.00596 0.00596 -1.07295 D3 3.12428 0.00053 0.00000 0.00617 0.00617 3.13046 D4 -1.00280 -0.00046 0.00000 0.00385 0.00385 -0.99895 D5 3.09638 -0.00009 0.00000 0.00548 0.00548 3.10187 D6 1.01639 0.00048 0.00000 0.00570 0.00570 1.02209 D7 -3.08460 -0.00040 0.00000 0.00512 0.00512 -3.07948 D8 1.01458 -0.00003 0.00000 0.00675 0.00675 1.02133 D9 -1.06541 0.00053 0.00000 0.00696 0.00697 -1.05844 D10 -2.66909 0.00054 0.00000 0.04403 0.04404 -2.62505 D11 -0.55404 -0.00007 0.00000 0.04240 0.04240 -0.51164 D12 1.61285 -0.00025 0.00000 0.03074 0.03073 1.64358 D13 -0.49975 0.00078 0.00000 0.04356 0.04357 -0.45618 D14 1.61531 0.00017 0.00000 0.04194 0.04193 1.65724 D15 -2.50099 -0.00002 0.00000 0.03027 0.03026 -2.47073 D16 1.52974 0.00049 0.00000 0.04566 0.04568 1.57542 D17 -2.63839 -0.00013 0.00000 0.04404 0.04404 -2.59435 D18 -0.47150 -0.00031 0.00000 0.03238 0.03237 -0.43913 D19 -3.08534 0.00011 0.00000 -0.00258 -0.00258 -3.08793 D20 1.10091 0.00006 0.00000 -0.00464 -0.00464 1.09626 D21 -0.98654 0.00005 0.00000 -0.00612 -0.00612 -0.99266 D22 1.00904 0.00030 0.00000 -0.00015 -0.00015 1.00889 D23 -1.08790 0.00025 0.00000 -0.00221 -0.00221 -1.09011 D24 3.10784 0.00024 0.00000 -0.00369 -0.00369 3.10415 D25 -0.97955 -0.00037 0.00000 -0.00440 -0.00440 -0.98395 D26 -3.07648 -0.00042 0.00000 -0.00646 -0.00646 -3.08295 D27 1.11925 -0.00044 0.00000 -0.00794 -0.00794 1.11131 D28 0.31026 0.00013 0.00000 -0.01060 -0.01059 0.29967 D29 -1.73314 0.00026 0.00000 0.00394 0.00394 -1.72920 D30 2.25632 0.00028 0.00000 -0.00286 -0.00286 2.25347 D31 -1.71252 -0.00064 0.00000 -0.02357 -0.02359 -1.73610 D32 2.52727 -0.00051 0.00000 -0.00904 -0.00905 2.51822 D33 0.23355 -0.00049 0.00000 -0.01584 -0.01585 0.21770 D34 2.47848 0.00009 0.00000 -0.01950 -0.01949 2.45899 D35 0.43509 0.00022 0.00000 -0.00497 -0.00496 0.43013 D36 -1.85864 0.00024 0.00000 -0.01177 -0.01176 -1.87039 D37 0.93210 0.00009 0.00000 -0.00058 -0.00056 0.93155 D38 -1.14640 0.00005 0.00000 -0.00048 -0.00046 -1.14686 D39 3.04406 0.00012 0.00000 -0.00440 -0.00439 3.03967 D40 -0.97053 -0.00013 0.00000 0.01171 0.01169 -0.95884 D41 -3.04903 -0.00016 0.00000 0.01180 0.01178 -3.03725 D42 1.14142 -0.00009 0.00000 0.00789 0.00786 1.14928 D43 -3.11831 0.00024 0.00000 0.00490 0.00490 -3.11341 D44 1.08637 0.00021 0.00000 0.00499 0.00500 1.09137 D45 -1.00636 0.00028 0.00000 0.00107 0.00107 -1.00529 D46 -2.97547 -0.00080 0.00000 -0.06077 -0.06075 -3.03622 D47 -1.19050 0.00000 0.00000 -0.05822 -0.05823 -1.24873 D48 0.97384 -0.00039 0.00000 -0.06008 -0.06008 0.91377 D49 1.16538 0.00545 0.00000 0.50612 0.50612 1.67150 Item Value Threshold Converged? Maximum Force 0.005451 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.553209 0.001800 NO RMS Displacement 0.078899 0.001200 NO Predicted change in Energy=-1.970059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.168009 1.213479 0.184787 2 1 0 -2.652934 1.498140 -0.750588 3 1 0 -1.466500 1.999140 0.461801 4 1 0 -2.927153 1.154345 0.964461 5 6 0 -1.461502 -0.134774 0.047755 6 6 0 -0.311504 -0.085698 -0.985438 7 1 0 -0.186404 -1.067232 -1.441871 8 1 0 -0.474707 0.641670 -1.780948 9 6 0 0.932990 0.207547 -0.154666 10 1 0 0.432996 -0.104592 0.926368 11 6 0 1.436715 1.626672 -0.096652 12 1 0 0.634593 2.293737 0.209141 13 1 0 1.779961 1.926217 -1.089796 14 1 0 2.261972 1.727726 0.602771 15 6 0 -2.470882 -1.228688 -0.284970 16 1 0 -1.975204 -2.197525 -0.328937 17 1 0 -2.941652 -1.028584 -1.248942 18 1 0 -3.251453 -1.271462 0.474499 19 8 0 -0.825790 -0.481844 1.265040 20 8 0 1.889871 -0.739750 -0.502953 21 8 0 3.035204 -0.616328 0.333322 22 1 0 2.848248 -1.279806 1.007403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091380 0.000000 3 H 1.089089 1.768760 0.000000 4 H 1.089811 1.770532 1.760640 0.000000 5 C 1.528305 2.173308 2.173718 2.156458 0.000000 6 C 2.550275 2.836546 2.788381 3.490191 1.546736 7 H 3.431387 3.625297 3.829523 4.270544 2.171253 8 H 2.656756 2.557315 2.802910 3.716800 2.218284 9 C 3.277701 3.857409 3.057350 4.129113 2.427293 10 H 3.008734 3.860556 2.872211 3.588450 2.088539 11 C 3.639227 4.143595 2.979809 4.515794 3.394585 12 H 3.003686 3.515948 2.136637 3.815070 3.212060 13 H 4.209397 4.466416 3.598927 5.193523 4.006094 14 H 4.479273 5.102998 3.740994 5.233221 4.200144 15 C 2.505311 2.772280 3.461983 2.729122 1.525189 16 H 3.454857 3.780880 4.300703 3.716735 2.158872 17 H 2.771453 2.591534 3.777542 3.108784 2.161287 18 H 2.726301 3.087031 3.725997 2.495951 2.162890 19 O 2.417151 3.364751 2.685328 2.680148 1.416465 20 O 4.555709 5.070163 4.438186 5.380021 3.449780 21 O 5.517579 6.164475 5.207928 6.251665 4.531424 22 H 5.661802 6.408629 5.446671 6.267551 4.561357 6 7 8 9 10 6 C 0.000000 7 H 1.089674 0.000000 8 H 1.090200 1.765910 0.000000 9 C 1.524775 2.129553 2.194281 0.000000 10 H 2.051741 2.630377 2.951338 1.231283 0.000000 11 C 2.603539 3.420708 2.731412 1.506990 2.247509 12 H 2.825567 3.833535 2.814308 2.138595 2.511382 13 H 2.903948 3.598789 2.685382 2.132054 3.162818 14 H 3.526144 4.241095 3.788277 2.156583 2.609072 15 C 2.541652 2.565800 3.117837 3.696768 3.341173 16 H 2.767437 2.390814 3.524324 3.777874 3.428642 17 H 2.806447 2.762265 3.026317 4.211687 4.119949 18 H 3.490094 3.620595 4.056776 4.482508 3.891135 19 O 2.342238 2.842334 3.265515 2.363077 1.357041 20 O 2.346621 2.302113 3.022056 1.390790 2.137491 21 O 3.636090 3.705857 4.286277 2.310023 2.717547 22 H 3.921906 3.905540 4.744366 2.689022 2.687217 11 12 13 14 15 11 C 0.000000 12 H 1.087146 0.000000 13 H 1.092648 1.770360 0.000000 14 H 1.086487 1.767392 1.771021 0.000000 15 C 4.843331 4.721822 5.354515 5.650520 0.000000 16 H 5.130266 5.222261 5.628980 5.850584 1.089162 17 H 5.248642 5.094443 5.572235 6.172826 1.091288 18 H 5.541147 5.280380 6.163383 6.277693 1.089915 19 O 3.379197 3.309304 4.258397 3.854228 2.380470 20 O 2.443437 3.359293 2.732004 2.729382 4.393488 21 O 2.787668 3.774498 3.172607 2.482958 5.574428 22 H 3.414525 4.278750 3.977193 3.090744 5.474119 16 17 18 19 20 16 H 0.000000 17 H 1.773937 0.000000 18 H 1.769721 1.767828 0.000000 19 O 2.608731 3.331052 2.670635 0.000000 20 O 4.134513 4.897299 5.260355 3.250712 0.000000 21 O 5.295560 6.196476 6.322276 3.974098 1.423509 22 H 5.088586 6.219095 6.122941 3.768511 1.868509 21 22 21 O 0.000000 22 H 0.964127 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 6 0 -2.162942 1.250126 0.188008 2 1 0 -2.639944 1.540822 -0.749583 3 1 0 -1.453607 2.027385 0.468766 4 1 0 -2.926505 1.199614 0.963964 5 6 0 -1.471664 -0.106282 0.053809 6 6 0 -0.316165 -0.070322 -0.973773 7 1 0 -0.200388 -1.053083 -1.430025 8 1 0 -0.466950 0.659218 -1.769744 9 6 0 0.927639 0.207964 -0.136845 10 1 0 0.418771 -0.098694 0.941614 11 6 0 1.447710 1.621051 -0.075764 12 1 0 0.652003 2.297376 0.226429 13 1 0 1.799268 1.916924 -1.067099 14 1 0 2.270691 1.712136 0.627698 15 6 0 -2.492194 -1.188135 -0.284288 16 1 0 -2.007723 -2.162711 -0.326278 17 1 0 -2.955896 -0.982144 -1.250444 18 1 0 -3.276892 -1.222028 0.471367 19 8 0 -0.845988 -0.461263 1.274011 20 8 0 1.875007 -0.750375 -0.480905 21 8 0 3.017637 -0.640737 0.360970 22 1 0 2.819631 -1.302231 1.033844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8999110 0.9675558 0.8679160 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 506.0612678588 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 = 506.0469311483 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003743 -0.000138 -0.002771 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -461.989430250 A.U. after 17 cycles NFock= 17 Conv=0.94D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 6 -0.000116416 -0.000033139 -0.000128037 2 1 -0.000030540 -0.000020809 0.000014870 3 1 -0.000047830 -0.000023124 -0.000014140 4 1 0.000012396 0.000010760 0.000028606 5 6 0.000017702 0.000227265 -0.000215983 6 6 0.000015993 -0.000427263 0.000014891 7 1 -0.000140019 0.000095651 -0.000331142 8 1 0.000061664 0.000229113 0.000180169 9 6 -0.000345829 0.001043387 0.000451114 10 1 0.000104190 0.000297773 -0.000396777 11 6 -0.000014543 -0.000074749 0.000121154 12 1 0.000029399 0.000011943 -0.000032213 13 1 -0.000055522 0.000010457 -0.000058508 14 1 -0.000050631 -0.000140073 -0.000039533 15 6 0.000080028 -0.000064260 0.000060445 16 1 0.000000199 -0.000012169 -0.000024576 17 1 -0.000015182 0.000008156 0.000016322 18 1 0.000009297 -0.000031870 0.000023870 19 8 0.000102607 -0.000029952 0.000146905 20 8 0.000884940 -0.001334384 0.000946327 21 8 -0.000661711 0.000645795 -0.000308714 22 1 0.000159808 -0.000388507 -0.000455050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334384 RMS 0.000328226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059802 RMS 0.000185318 Search for a saddle point. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.37237 0.00163 0.00236 0.00280 0.00347 Eigenvalues --- 0.00773 0.00912 0.01150 0.03330 0.03512 Eigenvalues --- 0.03932 0.04201 0.04301 0.04379 0.04406 Eigenvalues --- 0.04509 0.04525 0.04637 0.05174 0.06419 Eigenvalues --- 0.07254 0.08431 0.09504 0.11614 0.11872 Eigenvalues --- 0.12083 0.12230 0.12617 0.13691 0.13851 Eigenvalues --- 0.14121 0.14547 0.14739 0.17089 0.17310 Eigenvalues --- 0.18336 0.19358 0.21811 0.23246 0.26090 Eigenvalues --- 0.26591 0.27173 0.28028 0.30483 0.31934 Eigenvalues --- 0.32443 0.32563 0.32672 0.32777 0.32977 Eigenvalues --- 0.33149 0.33256 0.33534 0.33620 0.33861 Eigenvalues --- 0.34253 0.37221 0.43609 0.48024 0.48576 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70519 0.39065 0.25221 0.14750 -0.13839 A18 D47 D46 A20 D37 1 -0.13529 0.12955 -0.12678 -0.11447 0.10849 RFO step: Lambda0=3.431758363D-07 Lambda=-2.25466030D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02923427 RMS(Int)= 0.00087151 Iteration 2 RMS(Cart)= 0.00084331 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06241 0.00000 0.00000 -0.00001 -0.00001 2.06240 R2 2.05808 -0.00005 0.00000 0.00043 0.00043 2.05851 R3 2.05944 0.00001 0.00000 0.00004 0.00004 2.05948 R4 2.88808 0.00002 0.00000 -0.00042 -0.00042 2.88766 R5 2.92291 -0.00007 0.00000 0.00128 0.00128 2.92419 R6 2.88219 0.00001 0.00000 0.00004 0.00004 2.88222 R7 2.67673 0.00018 0.00000 0.00136 0.00136 2.67809 R8 2.05919 0.00004 0.00000 -0.00014 -0.00014 2.05905 R9 2.06018 0.00001 0.00000 0.00014 0.00014 2.06032 R10 2.88141 0.00018 0.00000 0.00063 0.00063 2.88204 R11 2.32679 -0.00047 0.00000 -0.00641 -0.00641 2.32037 R12 2.84780 -0.00021 0.00000 -0.00207 -0.00207 2.84573 R13 2.62821 0.00095 0.00000 0.00501 0.00501 2.63322 R14 2.05441 -0.00002 0.00000 0.00046 0.00046 2.05487 R15 2.06480 0.00004 0.00000 0.00023 0.00023 2.06504 R16 2.05316 -0.00008 0.00000 -0.00043 -0.00043 2.05274 R17 2.05822 0.00001 0.00000 0.00009 0.00009 2.05830 R18 2.06224 -0.00001 0.00000 0.00005 0.00005 2.06229 R19 2.05964 0.00001 0.00000 0.00012 0.00012 2.05976 R20 2.69004 -0.00083 0.00000 -0.00354 -0.00354 2.68650 R21 1.82194 -0.00008 0.00000 -0.00120 -0.00120 1.82073 A1 1.89234 0.00000 0.00000 0.00014 0.00014 1.89248 A2 1.89421 0.00000 0.00000 0.00021 0.00021 1.89441 A3 1.93762 0.00000 0.00000 -0.00010 -0.00010 1.93752 A4 1.88164 -0.00002 0.00000 0.00065 0.00065 1.88228 A5 1.94061 0.00003 0.00000 -0.00150 -0.00150 1.93911 A6 1.91590 0.00000 0.00000 0.00066 0.00066 1.91656 A7 1.95585 0.00015 0.00000 -0.00227 -0.00227 1.95358 A8 1.92448 -0.00009 0.00000 0.00125 0.00125 1.92573 A9 1.92472 0.00005 0.00000 -0.00111 -0.00110 1.92361 A10 1.94882 -0.00003 0.00000 0.00065 0.00065 1.94948 A11 1.82156 -0.00007 0.00000 0.00271 0.00271 1.82426 A12 1.88468 0.00000 0.00000 -0.00121 -0.00121 1.88347 A13 1.91407 -0.00005 0.00000 0.00656 0.00653 1.92061 A14 1.97936 0.00006 0.00000 -0.00490 -0.00491 1.97444 A15 1.82243 0.00000 0.00000 0.00085 0.00082 1.82324 A16 1.88864 -0.00003 0.00000 -0.00183 -0.00181 1.88683 A17 1.88363 0.00010 0.00000 0.00731 0.00729 1.89091 A18 1.97299 -0.00008 0.00000 -0.00692 -0.00693 1.96606 A19 1.66913 0.00006 0.00000 0.00465 0.00465 1.67378 A20 2.06564 0.00005 0.00000 -0.00175 -0.00175 2.06390 A21 1.86932 -0.00013 0.00000 -0.00239 -0.00239 1.86693 A22 1.91842 -0.00010 0.00000 -0.00080 -0.00080 1.91762 A23 1.90348 0.00002 0.00000 -0.00184 -0.00183 1.90165 A24 2.00543 0.00008 0.00000 0.00230 0.00230 2.00772 A25 1.91986 0.00008 0.00000 -0.00257 -0.00257 1.91730 A26 1.90517 -0.00002 0.00000 0.00164 0.00164 1.90681 A27 1.94578 -0.00019 0.00000 -0.00114 -0.00115 1.94464 A28 1.89572 -0.00003 0.00000 -0.00042 -0.00042 1.89530 A29 1.89893 0.00007 0.00000 0.00088 0.00088 1.89981 A30 1.89760 0.00009 0.00000 0.00166 0.00166 1.89926 A31 1.92369 0.00001 0.00000 -0.00027 -0.00027 1.92342 A32 1.92483 0.00000 0.00000 0.00103 0.00103 1.92586 A33 1.92848 0.00001 0.00000 -0.00035 -0.00035 1.92813 A34 1.90051 -0.00001 0.00000 -0.00010 -0.00010 1.90042 A35 1.89563 -0.00001 0.00000 -0.00043 -0.00043 1.89520 A36 1.88995 0.00000 0.00000 0.00010 0.00010 1.89005 A37 1.92558 0.00012 0.00000 -0.00029 -0.00029 1.92529 A38 1.76711 -0.00029 0.00000 -0.00467 -0.00467 1.76244 D1 1.10942 0.00001 0.00000 0.00831 0.00831 1.11773 D2 -1.07295 0.00002 0.00000 0.00818 0.00818 -1.06477 D3 3.13046 0.00004 0.00000 0.00958 0.00959 3.14004 D4 -0.99895 -0.00001 0.00000 0.00921 0.00921 -0.98973 D5 3.10187 0.00000 0.00000 0.00909 0.00909 3.11095 D6 1.02209 0.00003 0.00000 0.01049 0.01049 1.03258 D7 -3.07948 0.00000 0.00000 0.00893 0.00893 -3.07055 D8 1.02133 0.00001 0.00000 0.00880 0.00880 1.03014 D9 -1.05844 0.00004 0.00000 0.01021 0.01021 -1.04823 D10 -2.62505 0.00019 0.00000 0.04000 0.04000 -2.58505 D11 -0.51164 0.00016 0.00000 0.03905 0.03904 -0.47259 D12 1.64358 0.00010 0.00000 0.02813 0.02813 1.67170 D13 -0.45618 0.00016 0.00000 0.04043 0.04044 -0.41574 D14 1.65724 0.00013 0.00000 0.03948 0.03947 1.69672 D15 -2.47073 0.00007 0.00000 0.02856 0.02856 -2.44217 D16 1.57542 0.00010 0.00000 0.04086 0.04087 1.61629 D17 -2.59435 0.00007 0.00000 0.03991 0.03991 -2.55444 D18 -0.43913 0.00001 0.00000 0.02899 0.02899 -0.41014 D19 -3.08793 0.00001 0.00000 -0.00717 -0.00717 -3.09509 D20 1.09626 0.00001 0.00000 -0.00754 -0.00754 1.08872 D21 -0.99266 0.00001 0.00000 -0.00810 -0.00810 -1.00077 D22 1.00889 -0.00008 0.00000 -0.00563 -0.00563 1.00326 D23 -1.09011 -0.00008 0.00000 -0.00600 -0.00600 -1.09611 D24 3.10415 -0.00009 0.00000 -0.00656 -0.00656 3.09758 D25 -0.98395 0.00002 0.00000 -0.00852 -0.00852 -0.99247 D26 -3.08295 0.00002 0.00000 -0.00890 -0.00890 -3.09185 D27 1.11131 0.00002 0.00000 -0.00946 -0.00946 1.10185 D28 0.29967 -0.00015 0.00000 -0.02067 -0.02067 0.27900 D29 -1.72920 -0.00009 0.00000 -0.02208 -0.02208 -1.75127 D30 2.25347 -0.00013 0.00000 -0.02146 -0.02146 2.23201 D31 -1.73610 -0.00013 0.00000 -0.03187 -0.03188 -1.76799 D32 2.51822 -0.00008 0.00000 -0.03329 -0.03329 2.48492 D33 0.21770 -0.00011 0.00000 -0.03266 -0.03268 0.18502 D34 2.45899 -0.00012 0.00000 -0.03025 -0.03024 2.42874 D35 0.43013 -0.00006 0.00000 -0.03167 -0.03166 0.39847 D36 -1.87039 -0.00010 0.00000 -0.03104 -0.03104 -1.90143 D37 0.93155 0.00004 0.00000 0.00428 0.00428 0.93583 D38 -1.14686 0.00004 0.00000 0.00533 0.00533 -1.14152 D39 3.03967 0.00005 0.00000 0.00291 0.00291 3.04258 D40 -0.95884 0.00000 0.00000 -0.00008 -0.00008 -0.95893 D41 -3.03725 0.00000 0.00000 0.00097 0.00097 -3.03628 D42 1.14928 0.00002 0.00000 -0.00146 -0.00146 1.14782 D43 -3.11341 -0.00001 0.00000 0.00129 0.00128 -3.11213 D44 1.09137 -0.00001 0.00000 0.00234 0.00234 1.09371 D45 -1.00529 0.00000 0.00000 -0.00009 -0.00009 -1.00538 D46 -3.03622 -0.00018 0.00000 -0.02885 -0.02885 -3.06507 D47 -1.24873 -0.00015 0.00000 -0.02533 -0.02533 -1.27406 D48 0.91377 -0.00020 0.00000 -0.02616 -0.02616 0.88761 D49 1.67150 0.00106 0.00000 0.12292 0.12292 1.79442 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.121945 0.001800 NO RMS Displacement 0.029307 0.001200 NO Predicted change in Energy=-1.168981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.194469 1.214941 0.168792 2 1 0 -2.685480 1.478944 -0.769457 3 1 0 -1.502304 2.013847 0.431974 4 1 0 -2.950734 1.156939 0.951370 5 6 0 -1.468873 -0.124578 0.049486 6 6 0 -0.314655 -0.067026 -0.979570 7 1 0 -0.193748 -1.037603 -1.459773 8 1 0 -0.472351 0.679201 -1.758656 9 6 0 0.928888 0.212248 -0.141974 10 1 0 0.423698 -0.084936 0.936997 11 6 0 1.451809 1.623512 -0.090947 12 1 0 0.656375 2.301441 0.209239 13 1 0 1.801087 1.914498 -1.084668 14 1 0 2.275548 1.716202 0.611068 15 6 0 -2.459990 -1.237086 -0.276507 16 1 0 -1.948039 -2.197725 -0.314627 17 1 0 -2.934928 -1.051387 -1.241349 18 1 0 -3.239077 -1.288542 0.484035 19 8 0 -0.836258 -0.449703 1.275251 20 8 0 1.873246 -0.754583 -0.481241 21 8 0 3.030198 -0.621878 0.334169 22 1 0 2.898914 -1.344337 0.957975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091376 0.000000 3 H 1.089315 1.769028 0.000000 4 H 1.089830 1.770676 1.761253 0.000000 5 C 1.528082 2.173035 2.172619 2.156754 0.000000 6 C 2.548701 2.838131 2.780827 3.489346 1.547414 7 H 3.424772 3.608084 3.821305 4.269730 2.176562 8 H 2.639652 2.552654 2.764226 3.703358 2.215513 9 C 3.295046 3.880968 3.079915 4.139965 2.428862 10 H 3.022353 3.876170 2.892995 3.595727 2.090711 11 C 3.678280 4.195049 3.025326 4.548242 3.406747 12 H 3.051135 3.578036 2.189113 3.856407 3.229205 13 H 4.245587 4.518667 3.636271 5.224859 4.017061 14 H 4.519726 5.154992 3.793789 5.267125 4.210052 15 C 2.506238 2.769597 3.462321 2.734935 1.525208 16 H 3.455533 3.777378 4.300398 3.723159 2.158730 17 H 2.770021 2.586017 3.774662 3.112068 2.162070 18 H 2.730936 3.088153 3.731603 2.506376 2.162699 19 O 2.416615 3.364541 2.687714 2.675295 1.417183 20 O 4.565947 5.084653 4.460101 5.383036 3.442142 21 O 5.540614 6.188734 5.244062 6.270301 4.535416 22 H 5.754587 6.491564 5.561007 6.361981 4.625012 6 7 8 9 10 6 C 0.000000 7 H 1.089602 0.000000 8 H 1.090275 1.764757 0.000000 9 C 1.525110 2.135189 2.189790 0.000000 10 H 2.053951 2.652041 2.941659 1.227890 0.000000 11 C 2.601531 3.415124 2.715763 1.505894 2.243318 12 H 2.822375 3.828515 2.788960 2.135964 2.505706 13 H 2.900664 3.582593 2.673713 2.132384 3.159441 14 H 3.524087 4.239015 3.773846 2.154633 2.603781 15 C 2.542794 2.564325 3.133629 3.688247 3.334022 16 H 2.765858 2.394740 3.541127 3.756925 3.414027 17 H 2.811285 2.749903 3.053986 4.211232 4.118202 18 H 3.490915 3.621518 4.068962 4.473946 3.881980 19 O 2.345789 2.870331 3.257522 2.358484 1.354607 20 O 2.346908 2.304363 3.031395 1.393440 2.135653 21 O 3.636181 3.712800 4.282590 2.310407 2.728654 22 H 3.963916 3.937531 4.779144 2.741139 2.777270 11 12 13 14 15 11 C 0.000000 12 H 1.087390 0.000000 13 H 1.092771 1.770392 0.000000 14 H 1.086261 1.767963 1.771992 0.000000 15 C 4.849704 4.740132 5.361192 5.651108 0.000000 16 H 5.119653 5.224930 5.617765 5.832189 1.089208 17 H 5.265166 5.122803 5.590247 6.183855 1.091315 18 H 5.551133 5.304530 6.174427 6.281379 1.089977 19 O 3.376384 3.306527 4.256084 3.849106 2.380007 20 O 2.446482 3.361075 2.737394 2.731258 4.364820 21 O 2.777375 3.767816 3.155475 2.472406 5.558199 22 H 3.464459 4.345260 3.999703 3.142583 5.500300 16 17 18 19 20 16 H 0.000000 17 H 1.773937 0.000000 18 H 1.769535 1.767964 0.000000 19 O 2.611389 3.331623 2.665186 0.000000 20 O 4.088109 4.876924 5.229983 3.243397 0.000000 21 O 5.261851 6.184615 6.306403 3.983059 1.421634 22 H 5.083379 6.241519 6.156515 3.853900 1.863101 21 22 21 O 0.000000 22 H 0.963491 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 6 0 -2.190471 1.238822 0.175041 2 1 0 -2.676272 1.510225 -0.763808 3 1 0 -1.493390 2.031551 0.443864 4 1 0 -2.949854 1.183199 0.954767 5 6 0 -1.474299 -0.105492 0.052770 6 6 0 -0.316122 -0.052242 -0.972062 7 1 0 -0.200662 -1.021724 -1.455803 8 1 0 -0.465639 0.698277 -1.748635 9 6 0 0.926517 0.214496 -0.129055 10 1 0 0.415418 -0.083344 0.946948 11 6 0 1.459584 1.621666 -0.070468 12 1 0 0.668099 2.304192 0.229741 13 1 0 1.814434 1.914108 -1.061784 14 1 0 2.281535 1.705459 0.634753 15 6 0 -2.472401 -1.209364 -0.281173 16 1 0 -1.967373 -2.173572 -0.321450 17 1 0 -2.942611 -1.016272 -1.246878 18 1 0 -3.254482 -1.258183 0.476465 19 8 0 -0.848344 -0.440221 1.279369 20 8 0 1.864939 -0.757857 -0.469010 21 8 0 3.019992 -0.636956 0.350914 22 1 0 2.881253 -1.360956 0.971311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9004239 0.9664423 0.8659629 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8501014123 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8358239392 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000437 0.000098 -0.001380 Ang= 0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989546562 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 0.000039425 -0.000016700 -0.000012148 2 1 -0.000006006 0.000002463 -0.000003352 3 1 0.000103544 0.000040331 -0.000020313 4 1 0.000012007 0.000003308 0.000006948 5 6 0.000059401 -0.000198560 0.000188244 6 6 0.000016967 0.000262000 -0.000004061 7 1 0.000029698 -0.000000436 0.000052447 8 1 -0.000000056 -0.000026292 -0.000017705 9 6 0.000577634 -0.000663619 -0.000621791 10 1 -0.000223802 0.000013988 0.000303786 11 6 -0.000016648 0.000027550 -0.000057587 12 1 -0.000089745 0.000001630 0.000048968 13 1 0.000018656 0.000004874 0.000029739 14 1 0.000032429 0.000096306 0.000021528 15 6 -0.000004032 -0.000000827 -0.000009209 16 1 0.000003233 0.000004276 0.000008261 17 1 -0.000007526 0.000000438 -0.000006063 18 1 0.000001555 0.000002148 -0.000000636 19 8 -0.000100817 0.000035569 -0.000083192 20 8 -0.000877552 0.000360387 -0.000184176 21 8 0.000285199 0.000137949 0.000377169 22 1 0.000146434 -0.000086783 -0.000016857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877552 RMS 0.000203064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628609 RMS 0.000113133 Search for a saddle point. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.37181 0.00164 0.00233 0.00292 0.00361 Eigenvalues --- 0.00601 0.00881 0.01121 0.03331 0.03514 Eigenvalues --- 0.03933 0.04203 0.04302 0.04379 0.04406 Eigenvalues --- 0.04509 0.04526 0.04643 0.05184 0.06419 Eigenvalues --- 0.07254 0.08431 0.09496 0.11616 0.11872 Eigenvalues --- 0.12083 0.12230 0.12620 0.13691 0.13850 Eigenvalues --- 0.14121 0.14550 0.14745 0.17096 0.17306 Eigenvalues --- 0.18340 0.19362 0.21810 0.23249 0.26090 Eigenvalues --- 0.26592 0.27159 0.27959 0.30489 0.31899 Eigenvalues --- 0.32440 0.32562 0.32672 0.32778 0.32977 Eigenvalues --- 0.33150 0.33258 0.33534 0.33621 0.33863 Eigenvalues --- 0.34253 0.37220 0.43604 0.47962 0.48570 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70492 0.39024 0.25229 0.14768 -0.13663 A18 D47 D46 A20 D37 1 -0.13388 0.13019 -0.12604 -0.11431 0.10858 RFO step: Lambda0=4.018418904D-07 Lambda=-2.02023336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01010596 RMS(Int)= 0.00017049 Iteration 2 RMS(Cart)= 0.00016463 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06240 0.00001 0.00000 0.00003 0.00003 2.06243 R2 2.05851 0.00009 0.00000 0.00011 0.00011 2.05862 R3 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R4 2.88766 -0.00004 0.00000 0.00031 0.00031 2.88796 R5 2.92419 -0.00003 0.00000 0.00001 0.00001 2.92420 R6 2.88222 0.00000 0.00000 0.00003 0.00003 2.88225 R7 2.67809 -0.00013 0.00000 -0.00118 -0.00118 2.67691 R8 2.05905 -0.00002 0.00000 0.00007 0.00007 2.05912 R9 2.06032 -0.00001 0.00000 -0.00003 -0.00003 2.06029 R10 2.88204 -0.00019 0.00000 -0.00010 -0.00010 2.88194 R11 2.32037 0.00036 0.00000 -0.00019 -0.00019 2.32019 R12 2.84573 0.00010 0.00000 0.00094 0.00094 2.84667 R13 2.63322 -0.00063 0.00000 -0.00292 -0.00292 2.63030 R14 2.05487 0.00008 0.00000 0.00007 0.00007 2.05494 R15 2.06504 -0.00002 0.00000 -0.00008 -0.00008 2.06496 R16 2.05274 0.00005 0.00000 0.00015 0.00015 2.05288 R17 2.05830 0.00000 0.00000 0.00000 0.00000 2.05830 R18 2.06229 0.00001 0.00000 0.00001 0.00001 2.06230 R19 2.05976 0.00000 0.00000 0.00001 0.00001 2.05977 R20 2.68650 0.00056 0.00000 0.00316 0.00316 2.68966 R21 1.82073 0.00004 0.00000 -0.00016 -0.00016 1.82058 A1 1.89248 0.00001 0.00000 -0.00030 -0.00030 1.89218 A2 1.89441 0.00000 0.00000 0.00012 0.00012 1.89454 A3 1.93752 0.00002 0.00000 0.00010 0.00010 1.93762 A4 1.88228 0.00003 0.00000 0.00012 0.00012 1.88241 A5 1.93911 -0.00008 0.00000 -0.00003 -0.00003 1.93908 A6 1.91656 0.00002 0.00000 -0.00001 -0.00001 1.91655 A7 1.95358 -0.00023 0.00000 -0.00102 -0.00102 1.95256 A8 1.92573 0.00013 0.00000 0.00001 0.00001 1.92575 A9 1.92361 -0.00001 0.00000 0.00011 0.00011 1.92373 A10 1.94948 0.00009 0.00000 0.00013 0.00013 1.94961 A11 1.82426 0.00007 0.00000 0.00043 0.00043 1.82470 A12 1.88347 -0.00005 0.00000 0.00041 0.00041 1.88388 A13 1.92061 0.00007 0.00000 -0.00112 -0.00112 1.91949 A14 1.97444 0.00005 0.00000 0.00093 0.00093 1.97537 A15 1.82324 -0.00020 0.00000 -0.00006 -0.00006 1.82318 A16 1.88683 -0.00003 0.00000 0.00011 0.00011 1.88694 A17 1.89091 0.00006 0.00000 -0.00098 -0.00098 1.88993 A18 1.96606 0.00005 0.00000 0.00099 0.00099 1.96705 A19 1.67378 0.00001 0.00000 0.00041 0.00041 1.67419 A20 2.06390 -0.00020 0.00000 -0.00182 -0.00183 2.06207 A21 1.86693 0.00013 0.00000 0.00056 0.00056 1.86749 A22 1.91762 -0.00003 0.00000 -0.00251 -0.00251 1.91511 A23 1.90165 0.00003 0.00000 0.00323 0.00323 1.90488 A24 2.00772 0.00006 0.00000 0.00052 0.00052 2.00824 A25 1.91730 -0.00012 0.00000 -0.00090 -0.00090 1.91640 A26 1.90681 0.00003 0.00000 0.00044 0.00044 1.90725 A27 1.94464 0.00014 0.00000 0.00087 0.00087 1.94551 A28 1.89530 0.00004 0.00000 0.00034 0.00034 1.89564 A29 1.89981 -0.00003 0.00000 -0.00062 -0.00062 1.89919 A30 1.89926 -0.00006 0.00000 -0.00013 -0.00013 1.89913 A31 1.92342 -0.00001 0.00000 -0.00009 -0.00009 1.92333 A32 1.92586 0.00001 0.00000 0.00007 0.00007 1.92594 A33 1.92813 0.00000 0.00000 -0.00007 -0.00007 1.92806 A34 1.90042 0.00000 0.00000 0.00014 0.00014 1.90056 A35 1.89520 0.00000 0.00000 -0.00002 -0.00002 1.89518 A36 1.89005 0.00000 0.00000 -0.00003 -0.00003 1.89002 A37 1.92529 -0.00006 0.00000 -0.00129 -0.00129 1.92401 A38 1.76244 0.00017 0.00000 -0.00149 -0.00149 1.76095 D1 1.11773 0.00003 0.00000 0.00424 0.00424 1.12196 D2 -1.06477 -0.00002 0.00000 0.00481 0.00481 -1.05997 D3 3.14004 -0.00002 0.00000 0.00422 0.00422 -3.13892 D4 -0.98973 0.00006 0.00000 0.00457 0.00457 -0.98516 D5 3.11095 0.00001 0.00000 0.00514 0.00514 3.11610 D6 1.03258 0.00000 0.00000 0.00456 0.00456 1.03714 D7 -3.07055 0.00005 0.00000 0.00445 0.00445 -3.06610 D8 1.03014 0.00001 0.00000 0.00502 0.00502 1.03515 D9 -1.04823 0.00000 0.00000 0.00443 0.00443 -1.04380 D10 -2.58505 -0.00010 0.00000 -0.00541 -0.00541 -2.59046 D11 -0.47259 -0.00005 0.00000 -0.00544 -0.00544 -0.47803 D12 1.67170 -0.00010 0.00000 -0.00372 -0.00372 1.66799 D13 -0.41574 -0.00004 0.00000 -0.00606 -0.00606 -0.42180 D14 1.69672 0.00002 0.00000 -0.00609 -0.00609 1.69062 D15 -2.44217 -0.00003 0.00000 -0.00437 -0.00437 -2.44654 D16 1.61629 -0.00001 0.00000 -0.00527 -0.00527 1.61102 D17 -2.55444 0.00004 0.00000 -0.00530 -0.00530 -2.55974 D18 -0.41014 -0.00001 0.00000 -0.00358 -0.00358 -0.41372 D19 -3.09509 -0.00005 0.00000 0.00105 0.00105 -3.09404 D20 1.08872 -0.00006 0.00000 0.00089 0.00089 1.08961 D21 -1.00077 -0.00006 0.00000 0.00093 0.00093 -0.99984 D22 1.00326 0.00008 0.00000 0.00228 0.00228 1.00553 D23 -1.09611 0.00008 0.00000 0.00211 0.00211 -1.09400 D24 3.09758 0.00008 0.00000 0.00215 0.00215 3.09974 D25 -0.99247 -0.00002 0.00000 0.00145 0.00145 -0.99102 D26 -3.09185 -0.00002 0.00000 0.00129 0.00129 -3.09056 D27 1.10185 -0.00002 0.00000 0.00133 0.00133 1.10318 D28 0.27900 -0.00002 0.00000 0.00412 0.00412 0.28312 D29 -1.75127 0.00009 0.00000 0.00755 0.00755 -1.74372 D30 2.23201 0.00005 0.00000 0.00787 0.00787 2.23988 D31 -1.76799 -0.00003 0.00000 0.00589 0.00589 -1.76210 D32 2.48492 0.00007 0.00000 0.00932 0.00932 2.49425 D33 0.18502 0.00004 0.00000 0.00964 0.00964 0.19466 D34 2.42874 -0.00006 0.00000 0.00580 0.00580 2.43454 D35 0.39847 0.00004 0.00000 0.00923 0.00923 0.40770 D36 -1.90143 0.00001 0.00000 0.00955 0.00955 -1.89188 D37 0.93583 -0.00006 0.00000 -0.00257 -0.00257 0.93326 D38 -1.14152 -0.00005 0.00000 -0.00272 -0.00271 -1.14424 D39 3.04258 -0.00008 0.00000 -0.00339 -0.00339 3.03919 D40 -0.95893 0.00006 0.00000 -0.00035 -0.00035 -0.95928 D41 -3.03628 0.00007 0.00000 -0.00049 -0.00049 -3.03677 D42 1.14782 0.00004 0.00000 -0.00116 -0.00116 1.14666 D43 -3.11213 0.00000 0.00000 -0.00302 -0.00302 -3.11515 D44 1.09371 0.00001 0.00000 -0.00317 -0.00317 1.09054 D45 -1.00538 -0.00002 0.00000 -0.00384 -0.00384 -1.00922 D46 -3.06507 -0.00006 0.00000 -0.00474 -0.00474 -3.06982 D47 -1.27406 0.00002 0.00000 -0.00278 -0.00278 -1.27684 D48 0.88761 0.00005 0.00000 -0.00316 -0.00316 0.88445 D49 1.79442 0.00025 0.00000 0.04234 0.04234 1.83677 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.055660 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-9.930197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190545 1.217394 0.165353 2 1 0 -2.682390 1.479587 -0.772987 3 1 0 -1.495027 2.014983 0.423891 4 1 0 -2.945428 1.165075 0.949654 5 6 0 -1.469731 -0.125223 0.049884 6 6 0 -0.313672 -0.072428 -0.977367 7 1 0 -0.192287 -1.045911 -1.451608 8 1 0 -0.469481 0.669334 -1.761058 9 6 0 0.928467 0.209444 -0.138654 10 1 0 0.423111 -0.087813 0.940105 11 6 0 1.444451 1.623730 -0.085955 12 1 0 0.644284 2.296912 0.212475 13 1 0 1.795014 1.917061 -1.078486 14 1 0 2.265549 1.721408 0.618595 15 6 0 -2.464315 -1.234464 -0.276754 16 1 0 -1.956053 -2.197202 -0.311061 17 1 0 -2.935605 -1.049013 -1.243437 18 1 0 -3.245912 -1.281072 0.481530 19 8 0 -0.840893 -0.450464 1.276839 20 8 0 1.876021 -0.751619 -0.479050 21 8 0 3.034932 -0.610391 0.335064 22 1 0 2.928368 -1.356939 0.934617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091393 0.000000 3 H 1.089374 1.768897 0.000000 4 H 1.089823 1.770763 1.761373 0.000000 5 C 1.528244 2.173264 2.172787 2.156882 0.000000 6 C 2.547960 2.839250 2.777842 3.488691 1.547418 7 H 3.424931 3.610994 3.818862 4.270165 2.175778 8 H 2.640737 2.555339 2.763425 3.704597 2.216153 9 C 3.291903 3.879940 3.074045 4.135784 2.428765 10 H 3.022417 3.877572 2.892660 3.594006 2.092066 11 C 3.666260 4.186121 3.008913 4.533640 3.401433 12 H 3.033782 3.564536 2.168140 3.835430 3.219042 13 H 4.233362 4.509087 3.618162 5.210627 4.012817 14 H 4.507353 5.145588 3.777040 5.251037 4.205448 15 C 2.506395 2.767648 3.462561 2.737396 1.525223 16 H 3.455636 3.776204 4.300605 3.724671 2.158677 17 H 2.770633 2.584426 3.774032 3.116398 2.162142 18 H 2.730586 3.084251 3.732680 2.508598 2.162666 19 O 2.416343 3.364223 2.689580 2.673217 1.416558 20 O 4.563905 5.083679 4.453466 5.381569 3.444735 21 O 5.538521 6.187370 5.236507 6.268549 4.539680 22 H 5.781197 6.514783 5.585439 6.392360 4.652220 6 7 8 9 10 6 C 0.000000 7 H 1.089637 0.000000 8 H 1.090257 1.764841 0.000000 9 C 1.525058 2.134445 2.190423 0.000000 10 H 2.054211 2.648954 2.943854 1.227789 0.000000 11 C 2.600494 3.416271 2.716612 1.506394 2.241721 12 H 2.819074 3.826682 2.790039 2.135785 2.503054 13 H 2.900836 3.587170 2.674073 2.133107 3.158536 14 H 3.523823 4.240844 3.774917 2.155748 2.602159 15 C 2.542922 2.564751 3.131608 3.689839 3.336583 16 H 2.766955 2.395243 3.539691 3.760601 3.416922 17 H 2.810524 2.751207 3.049986 4.211332 4.119798 18 H 3.491021 3.621733 4.067168 4.475679 3.885342 19 O 2.345702 2.866997 3.258944 2.360028 1.357428 20 O 2.346141 2.304425 3.027216 1.391894 2.136723 21 O 3.636623 3.714406 4.279291 2.309487 2.731441 22 H 3.976994 3.940723 4.787257 2.757730 2.808385 11 12 13 14 15 11 C 0.000000 12 H 1.087429 0.000000 13 H 1.092728 1.770606 0.000000 14 H 1.086339 1.767665 1.771938 0.000000 15 C 4.846043 4.730048 5.358803 5.648933 0.000000 16 H 5.119924 5.218515 5.620196 5.834526 1.089207 17 H 5.260059 5.111800 5.586015 6.180162 1.091321 18 H 5.546118 5.292257 6.170303 6.277729 1.089982 19 O 3.373764 3.299499 4.254496 3.847115 2.379876 20 O 2.446030 3.359900 2.736374 2.733573 4.371794 21 O 2.774560 3.765985 3.150164 2.471766 5.568259 22 H 3.482523 4.369115 4.007013 3.164716 5.528423 16 17 18 19 20 16 H 0.000000 17 H 1.774031 0.000000 18 H 1.769529 1.767952 0.000000 19 O 2.610767 3.331347 2.665810 0.000000 20 O 4.099112 4.881033 5.238056 3.248917 0.000000 21 O 5.276872 6.191233 6.318248 3.991808 1.423306 22 H 5.110316 6.262981 6.191347 3.891805 1.863411 21 22 21 O 0.000000 22 H 0.963408 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 6 0 -2.185497 1.241761 0.168849 2 1 0 -2.672556 1.509259 -0.770489 3 1 0 -1.484489 2.033462 0.430637 4 1 0 -2.943030 1.194162 0.950893 5 6 0 -1.474915 -0.106297 0.053349 6 6 0 -0.315516 -0.060997 -0.970489 7 1 0 -0.200408 -1.034670 -1.445905 8 1 0 -0.463232 0.683176 -1.753461 9 6 0 0.926371 0.209812 -0.127766 10 1 0 0.415582 -0.085133 0.949068 11 6 0 1.453288 1.619918 -0.071365 12 1 0 0.657572 2.298903 0.225817 13 1 0 1.809008 1.912019 -1.062423 14 1 0 2.273089 1.710054 0.635695 15 6 0 -2.477230 -1.207184 -0.277887 16 1 0 -1.976445 -2.173831 -0.312242 17 1 0 -2.944256 -1.016543 -1.245630 18 1 0 -3.261356 -1.248823 0.478072 19 8 0 -0.852197 -0.438363 1.281596 20 8 0 1.867330 -0.758138 -0.466941 21 8 0 3.024957 -0.627276 0.350723 22 1 0 2.910804 -1.373890 0.948796 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058363 0.9654259 0.8653458 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8284257919 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8141520335 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001419 -0.000030 -0.000123 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 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) = -461.989554956 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000013159 0.000003417 0.000007417 2 1 0.000003378 -0.000001874 -0.000000177 3 1 -0.000053034 -0.000021101 0.000011613 4 1 -0.000005390 -0.000006692 -0.000004851 5 6 -0.000023971 0.000138516 -0.000005979 6 6 0.000028660 -0.000154810 0.000015150 7 1 -0.000006058 0.000003522 -0.000010745 8 1 -0.000005923 0.000012825 0.000011443 9 6 -0.000086971 0.000123446 0.000058206 10 1 0.000042728 -0.000029529 -0.000012168 11 6 0.000021416 0.000001404 -0.000011817 12 1 0.000051170 -0.000004077 -0.000013306 13 1 0.000000276 0.000004898 -0.000000532 14 1 -0.000001356 -0.000001516 -0.000000414 15 6 -0.000002308 -0.000010408 0.000002801 16 1 0.000000796 -0.000000783 -0.000000650 17 1 0.000005790 -0.000000585 0.000002091 18 1 0.000004058 -0.000000570 -0.000000002 19 8 0.000009246 -0.000040271 -0.000036424 20 8 0.000183699 -0.000015868 0.000116426 21 8 -0.000142415 -0.000031565 -0.000101004 22 1 -0.000010632 0.000031622 -0.000027077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183699 RMS 0.000050094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198988 RMS 0.000037444 Search for a saddle point. Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.37084 0.00158 0.00235 0.00280 0.00368 Eigenvalues --- 0.00556 0.00855 0.01140 0.03332 0.03514 Eigenvalues --- 0.03933 0.04206 0.04302 0.04379 0.04406 Eigenvalues --- 0.04510 0.04526 0.04650 0.05207 0.06419 Eigenvalues --- 0.07260 0.08431 0.09493 0.11618 0.11872 Eigenvalues --- 0.12084 0.12230 0.12626 0.13694 0.13851 Eigenvalues --- 0.14123 0.14554 0.14756 0.17122 0.17328 Eigenvalues --- 0.18362 0.19368 0.21811 0.23253 0.26090 Eigenvalues --- 0.26599 0.27160 0.27988 0.30490 0.31923 Eigenvalues --- 0.32445 0.32563 0.32672 0.32778 0.32978 Eigenvalues --- 0.33150 0.33258 0.33535 0.33622 0.33865 Eigenvalues --- 0.34258 0.37233 0.43625 0.47934 0.48568 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70464 0.39031 0.25228 0.14798 -0.13663 A18 D47 D46 A20 D37 1 -0.13409 0.12969 -0.12674 -0.11455 0.10855 RFO step: Lambda0=3.342547755D-08 Lambda=-1.03939877D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144337 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00000 0.00000 -0.00001 -0.00001 2.06243 R2 2.05862 -0.00005 0.00000 -0.00009 -0.00009 2.05853 R3 2.05947 0.00000 0.00000 0.00001 0.00001 2.05947 R4 2.88796 0.00001 0.00000 -0.00009 -0.00009 2.88788 R5 2.92420 0.00004 0.00000 -0.00003 -0.00003 2.92416 R6 2.88225 0.00000 0.00000 0.00010 0.00010 2.88236 R7 2.67691 -0.00002 0.00000 0.00000 0.00000 2.67690 R8 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05909 R9 2.06029 0.00000 0.00000 0.00003 0.00003 2.06032 R10 2.88194 0.00007 0.00000 0.00001 0.00001 2.88195 R11 2.32019 -0.00002 0.00000 0.00041 0.00041 2.32060 R12 2.84667 0.00002 0.00000 -0.00008 -0.00008 2.84659 R13 2.63030 0.00004 0.00000 0.00035 0.00035 2.63065 R14 2.05494 -0.00004 0.00000 -0.00009 -0.00009 2.05485 R15 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R16 2.05288 0.00000 0.00000 -0.00001 -0.00001 2.05288 R17 2.05830 0.00000 0.00000 -0.00001 -0.00001 2.05830 R18 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R19 2.05977 0.00000 0.00000 -0.00001 -0.00001 2.05975 R20 2.68966 -0.00020 0.00000 -0.00086 -0.00086 2.68880 R21 1.82058 -0.00004 0.00000 -0.00008 -0.00008 1.82050 A1 1.89218 -0.00001 0.00000 0.00012 0.00012 1.89230 A2 1.89454 0.00000 0.00000 -0.00006 -0.00006 1.89447 A3 1.93762 -0.00001 0.00000 -0.00002 -0.00002 1.93760 A4 1.88241 -0.00002 0.00000 -0.00012 -0.00012 1.88228 A5 1.93908 0.00004 0.00000 0.00021 0.00021 1.93929 A6 1.91655 -0.00001 0.00000 -0.00013 -0.00013 1.91642 A7 1.95256 0.00011 0.00000 0.00066 0.00066 1.95322 A8 1.92575 -0.00006 0.00000 -0.00023 -0.00023 1.92552 A9 1.92373 0.00001 0.00000 0.00027 0.00027 1.92400 A10 1.94961 -0.00005 0.00000 -0.00030 -0.00030 1.94931 A11 1.82470 -0.00003 0.00000 -0.00030 -0.00030 1.82440 A12 1.88388 0.00001 0.00000 -0.00013 -0.00013 1.88375 A13 1.91949 -0.00005 0.00000 -0.00001 -0.00001 1.91948 A14 1.97537 -0.00004 0.00000 -0.00007 -0.00007 1.97530 A15 1.82318 0.00015 0.00000 0.00012 0.00012 1.82330 A16 1.88694 0.00003 0.00000 0.00001 0.00001 1.88695 A17 1.88993 -0.00003 0.00000 0.00004 0.00004 1.88997 A18 1.96705 -0.00005 0.00000 -0.00008 -0.00008 1.96697 A19 1.67419 0.00000 0.00000 -0.00023 -0.00024 1.67396 A20 2.06207 0.00008 0.00000 0.00061 0.00061 2.06268 A21 1.86749 -0.00004 0.00000 -0.00034 -0.00034 1.86715 A22 1.91511 0.00002 0.00000 0.00111 0.00111 1.91622 A23 1.90488 0.00000 0.00000 -0.00075 -0.00075 1.90413 A24 2.00824 -0.00005 0.00000 -0.00045 -0.00045 2.00779 A25 1.91640 0.00005 0.00000 0.00034 0.00034 1.91674 A26 1.90725 0.00000 0.00000 -0.00010 -0.00010 1.90715 A27 1.94551 -0.00001 0.00000 -0.00007 -0.00007 1.94543 A28 1.89564 -0.00002 0.00000 -0.00008 -0.00008 1.89556 A29 1.89919 -0.00002 0.00000 -0.00003 -0.00003 1.89917 A30 1.89913 0.00000 0.00000 -0.00007 -0.00007 1.89905 A31 1.92333 0.00000 0.00000 0.00001 0.00001 1.92334 A32 1.92594 -0.00001 0.00000 -0.00007 -0.00007 1.92587 A33 1.92806 0.00000 0.00000 0.00003 0.00003 1.92808 A34 1.90056 0.00000 0.00000 -0.00001 -0.00001 1.90055 A35 1.89518 0.00000 0.00000 0.00002 0.00002 1.89521 A36 1.89002 0.00000 0.00000 0.00002 0.00002 1.89004 A37 1.92401 0.00000 0.00000 0.00023 0.00023 1.92423 A38 1.76095 -0.00003 0.00000 0.00012 0.00012 1.76107 D1 1.12196 -0.00002 0.00000 -0.00207 -0.00207 1.11990 D2 -1.05997 0.00001 0.00000 -0.00199 -0.00199 -1.06196 D3 -3.13892 0.00002 0.00000 -0.00186 -0.00186 -3.14078 D4 -0.98516 -0.00003 0.00000 -0.00234 -0.00234 -0.98751 D5 3.11610 -0.00001 0.00000 -0.00227 -0.00227 3.11383 D6 1.03714 0.00000 0.00000 -0.00214 -0.00214 1.03500 D7 -3.06610 -0.00003 0.00000 -0.00224 -0.00224 -3.06834 D8 1.03515 0.00000 0.00000 -0.00216 -0.00216 1.03299 D9 -1.04380 0.00001 0.00000 -0.00203 -0.00203 -1.04583 D10 -2.59046 0.00005 0.00000 -0.00017 -0.00017 -2.59063 D11 -0.47803 0.00002 0.00000 -0.00021 -0.00021 -0.47824 D12 1.66799 0.00003 0.00000 -0.00027 -0.00027 1.66772 D13 -0.42180 0.00002 0.00000 -0.00019 -0.00019 -0.42200 D14 1.69062 -0.00001 0.00000 -0.00023 -0.00023 1.69039 D15 -2.44654 0.00000 0.00000 -0.00029 -0.00029 -2.44684 D16 1.61102 -0.00001 0.00000 -0.00066 -0.00066 1.61035 D17 -2.55974 -0.00004 0.00000 -0.00070 -0.00070 -2.56045 D18 -0.41372 -0.00003 0.00000 -0.00077 -0.00077 -0.41449 D19 -3.09404 0.00002 0.00000 0.00015 0.00015 -3.09389 D20 1.08961 0.00003 0.00000 0.00020 0.00020 1.08981 D21 -0.99984 0.00002 0.00000 0.00020 0.00020 -0.99964 D22 1.00553 -0.00004 0.00000 -0.00032 -0.00032 1.00521 D23 -1.09400 -0.00004 0.00000 -0.00027 -0.00027 -1.09428 D24 3.09974 -0.00004 0.00000 -0.00027 -0.00027 3.09946 D25 -0.99102 0.00002 0.00000 0.00027 0.00027 -0.99075 D26 -3.09056 0.00002 0.00000 0.00032 0.00032 -3.09024 D27 1.10318 0.00002 0.00000 0.00032 0.00032 1.10350 D28 0.28312 0.00001 0.00000 -0.00003 -0.00003 0.28309 D29 -1.74372 -0.00004 0.00000 -0.00144 -0.00144 -1.74516 D30 2.23988 -0.00001 0.00000 -0.00100 -0.00100 2.23888 D31 -1.76210 0.00000 0.00000 -0.00009 -0.00009 -1.76219 D32 2.49425 -0.00005 0.00000 -0.00151 -0.00151 2.49274 D33 0.19466 -0.00001 0.00000 -0.00106 -0.00106 0.19360 D34 2.43454 0.00002 0.00000 -0.00009 -0.00009 2.43446 D35 0.40770 -0.00003 0.00000 -0.00150 -0.00150 0.40621 D36 -1.89188 0.00001 0.00000 -0.00106 -0.00106 -1.89294 D37 0.93326 0.00003 0.00000 -0.00065 -0.00065 0.93260 D38 -1.14424 0.00002 0.00000 -0.00070 -0.00070 -1.14494 D39 3.03919 0.00003 0.00000 -0.00050 -0.00050 3.03869 D40 -0.95928 -0.00003 0.00000 -0.00146 -0.00146 -0.96073 D41 -3.03677 -0.00003 0.00000 -0.00151 -0.00151 -3.03828 D42 1.14666 -0.00002 0.00000 -0.00131 -0.00131 1.14535 D43 -3.11515 0.00000 0.00000 -0.00102 -0.00102 -3.11617 D44 1.09054 0.00000 0.00000 -0.00107 -0.00107 1.08947 D45 -1.00922 0.00001 0.00000 -0.00087 -0.00087 -1.01009 D46 -3.06982 0.00001 0.00000 -0.00077 -0.00077 -3.07059 D47 -1.27684 -0.00001 0.00000 -0.00148 -0.00148 -1.27832 D48 0.88445 -0.00003 0.00000 -0.00093 -0.00093 0.88352 D49 1.83677 -0.00001 0.00000 -0.00023 -0.00023 1.83654 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006615 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-5.029863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191436 1.217054 0.166255 2 1 0 -2.681773 1.480411 -0.772545 3 1 0 -1.496895 2.014582 0.427391 4 1 0 -2.947719 1.163140 0.949103 5 6 0 -1.469959 -0.125094 0.050068 6 6 0 -0.313845 -0.072199 -0.977088 7 1 0 -0.192290 -1.045689 -1.451240 8 1 0 -0.469796 0.669489 -1.760844 9 6 0 0.928276 0.210063 -0.138470 10 1 0 0.422675 -0.087199 0.940420 11 6 0 1.445751 1.623804 -0.086990 12 1 0 0.646312 2.298484 0.209831 13 1 0 1.797600 1.915437 -1.079568 14 1 0 2.266378 1.721321 0.618124 15 6 0 -2.464284 -1.234488 -0.277098 16 1 0 -1.955782 -2.197080 -0.311822 17 1 0 -2.935522 -1.048697 -1.243741 18 1 0 -3.245923 -1.281623 0.481100 19 8 0 -0.840908 -0.451050 1.276723 20 8 0 1.875369 -0.751982 -0.478142 21 8 0 3.034586 -0.610385 0.334678 22 1 0 2.928043 -1.355908 0.935441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091390 0.000000 3 H 1.089325 1.768932 0.000000 4 H 1.089826 1.770723 1.761257 0.000000 5 C 1.528199 2.173208 2.172857 2.156753 0.000000 6 C 2.548481 2.838929 2.779716 3.489064 1.547400 7 H 3.425330 3.611002 3.820538 4.270007 2.175744 8 H 2.641511 2.554832 2.766330 3.705078 2.216098 9 C 3.292338 3.879212 3.075377 4.136968 2.428869 10 H 3.022249 3.876757 2.892306 3.594855 2.091943 11 C 3.668611 4.186525 3.012716 4.537430 3.402762 12 H 3.037137 3.565172 2.172848 3.840909 3.221468 13 H 4.237006 4.510908 3.624149 5.215315 4.014572 14 H 4.508944 5.145502 3.779498 5.254323 4.206203 15 C 2.506205 2.768293 3.462455 2.736037 1.525279 16 H 3.455489 3.776674 4.300594 3.723566 2.158730 17 H 2.770448 2.585112 3.774388 3.114633 2.162142 18 H 2.730285 3.085243 3.731882 2.506954 2.162729 19 O 2.416534 3.364345 2.689056 2.674246 1.416556 20 O 4.564127 5.083089 4.454889 5.382090 3.444302 21 O 5.538882 6.186609 5.237687 6.269839 4.539541 22 H 5.781077 6.513981 5.585552 6.392994 4.652011 6 7 8 9 10 6 C 0.000000 7 H 1.089624 0.000000 8 H 1.090272 1.764851 0.000000 9 C 1.525063 2.134466 2.190382 0.000000 10 H 2.054148 2.648947 2.943791 1.228006 0.000000 11 C 2.600938 3.416219 2.716951 1.506351 2.242718 12 H 2.819719 3.826997 2.789781 2.135959 2.505046 13 H 2.901620 3.586931 2.675371 2.133001 3.159323 14 H 3.524055 4.240715 3.775247 2.155656 2.602664 15 C 2.542693 2.564412 3.131231 3.689906 3.336638 16 H 2.766525 2.394552 3.539073 3.760609 3.417128 17 H 2.810310 2.751070 3.049485 4.211298 4.119772 18 H 3.490860 3.621364 4.066943 4.475816 3.885387 19 O 2.345418 2.866371 3.258856 2.360053 1.357251 20 O 2.345999 2.303997 3.027492 1.392082 2.136486 21 O 3.636257 3.713721 4.279017 2.309447 2.731798 22 H 3.976873 3.940680 4.787222 2.757647 2.808294 11 12 13 14 15 11 C 0.000000 12 H 1.087381 0.000000 13 H 1.092730 1.770519 0.000000 14 H 1.086335 1.767607 1.771889 0.000000 15 C 4.847096 4.732314 5.360004 5.649548 0.000000 16 H 5.120559 5.220451 5.620508 5.834835 1.089203 17 H 5.260787 5.113318 5.587082 6.180558 1.091321 18 H 5.547615 5.295304 6.172034 6.278687 1.089975 19 O 3.375431 3.303031 4.256065 3.848139 2.379807 20 O 2.445798 3.359945 2.735486 2.733480 4.371021 21 O 2.773770 3.765761 3.148016 2.471304 5.567885 22 H 3.481557 4.368911 4.004979 3.163516 5.528308 16 17 18 19 20 16 H 0.000000 17 H 1.774019 0.000000 18 H 1.769534 1.767959 0.000000 19 O 2.610563 3.331264 2.665889 0.000000 20 O 4.098011 4.880456 5.237204 3.247811 0.000000 21 O 5.276299 6.190776 6.317974 3.991527 1.422852 22 H 5.110282 6.262955 6.191107 3.891046 1.863079 21 22 21 O 0.000000 22 H 0.963365 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 6 0 -2.186115 1.241745 0.169876 2 1 0 -2.671533 1.510748 -0.769878 3 1 0 -1.485996 2.033204 0.434556 4 1 0 -2.945131 1.192445 0.950380 5 6 0 -1.475055 -0.105920 0.053323 6 6 0 -0.315504 -0.060389 -0.970306 7 1 0 -0.200330 -1.033947 -1.445911 8 1 0 -0.463184 0.683966 -1.753134 9 6 0 0.926334 0.210374 -0.127488 10 1 0 0.415164 -0.084818 0.949343 11 6 0 1.454947 1.619830 -0.071838 12 1 0 0.660051 2.300340 0.223873 13 1 0 1.812070 1.910465 -1.062824 14 1 0 2.274226 1.709476 0.635883 15 6 0 -2.477246 -1.206713 -0.278856 16 1 0 -1.976360 -2.173280 -0.313870 17 1 0 -2.944103 -1.015376 -1.246541 18 1 0 -3.261490 -1.248986 0.476935 19 8 0 -0.852286 -0.439160 1.281224 20 8 0 1.866708 -0.758594 -0.466148 21 8 0 3.024596 -0.627780 0.350363 22 1 0 2.910305 -1.373531 0.949415 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9060466 0.9653646 0.8652550 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8256820974 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8114110744 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000026 0.000082 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989555340 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000000148 -0.000001811 -0.000002300 2 1 0.000000644 -0.000000634 0.000000125 3 1 0.000012444 0.000001917 0.000002201 4 1 -0.000000414 -0.000000575 -0.000000680 5 6 0.000001338 -0.000003562 0.000000679 6 6 0.000000313 -0.000005769 -0.000006828 7 1 -0.000000522 0.000002843 -0.000005469 8 1 -0.000001240 0.000005620 0.000006142 9 6 -0.000006740 -0.000031086 0.000024261 10 1 0.000018459 0.000027053 -0.000017533 11 6 -0.000007021 -0.000000226 0.000000520 12 1 -0.000013892 0.000001890 0.000001046 13 1 -0.000002871 0.000000351 -0.000001087 14 1 -0.000001046 0.000002748 -0.000002183 15 6 0.000000883 -0.000004012 0.000003599 16 1 0.000001073 -0.000000843 -0.000000412 17 1 0.000000397 -0.000000756 0.000001353 18 1 0.000001981 -0.000002166 0.000001327 19 8 -0.000005816 -0.000000490 -0.000002647 20 8 -0.000039040 0.000006135 -0.000031522 21 8 0.000039792 0.000000705 0.000021980 22 1 0.000001425 0.000002669 0.000007428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039792 RMS 0.000011282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049550 RMS 0.000009635 Search for a saddle point. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.37045 -0.00047 0.00185 0.00283 0.00320 Eigenvalues --- 0.00591 0.00837 0.01103 0.03329 0.03521 Eigenvalues --- 0.03931 0.04223 0.04302 0.04377 0.04405 Eigenvalues --- 0.04511 0.04530 0.04700 0.05268 0.06419 Eigenvalues --- 0.07266 0.08436 0.09489 0.11611 0.11872 Eigenvalues --- 0.12083 0.12230 0.12646 0.13701 0.13851 Eigenvalues --- 0.14124 0.14566 0.14802 0.17158 0.17344 Eigenvalues --- 0.18441 0.19391 0.21810 0.23268 0.26090 Eigenvalues --- 0.26611 0.27165 0.27994 0.30492 0.31947 Eigenvalues --- 0.32455 0.32563 0.32672 0.32780 0.32979 Eigenvalues --- 0.33151 0.33261 0.33535 0.33622 0.33868 Eigenvalues --- 0.34258 0.37244 0.43647 0.47968 0.48560 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70416 0.39057 0.25214 0.14814 -0.13659 A18 D47 D46 A20 D37 1 -0.13415 0.12814 -0.12759 -0.11389 0.10776 RFO step: Lambda0=2.485888578D-09 Lambda=-4.72482752D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08873636 RMS(Int)= 0.00678615 Iteration 2 RMS(Cart)= 0.00707657 RMS(Int)= 0.00006379 Iteration 3 RMS(Cart)= 0.00003988 RMS(Int)= 0.00005491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00000 0.00000 0.00014 0.00014 2.06257 R2 2.05853 0.00001 0.00000 0.00223 0.00223 2.06076 R3 2.05947 0.00000 0.00000 0.00023 0.00023 2.05971 R4 2.88788 0.00000 0.00000 0.00102 0.00102 2.88890 R5 2.92416 -0.00001 0.00000 0.00164 0.00164 2.92580 R6 2.88236 0.00000 0.00000 -0.00330 -0.00330 2.87906 R7 2.67690 -0.00001 0.00000 -0.00111 -0.00111 2.67579 R8 2.05909 0.00000 0.00000 -0.00084 -0.00084 2.05825 R9 2.06032 0.00000 0.00000 -0.00021 -0.00021 2.06011 R10 2.88195 0.00000 0.00000 0.00029 0.00029 2.88224 R11 2.32060 -0.00003 0.00000 0.00226 0.00226 2.32285 R12 2.84659 -0.00001 0.00000 -0.00106 -0.00106 2.84553 R13 2.63065 0.00000 0.00000 -0.00506 -0.00506 2.62559 R14 2.05485 0.00001 0.00000 0.00238 0.00238 2.05723 R15 2.06496 0.00000 0.00000 -0.00005 -0.00005 2.06491 R16 2.05288 0.00000 0.00000 0.00012 0.00012 2.05300 R17 2.05830 0.00000 0.00000 -0.00001 -0.00001 2.05829 R18 2.06230 0.00000 0.00000 0.00035 0.00035 2.06264 R19 2.05975 0.00000 0.00000 -0.00042 -0.00042 2.05934 R20 2.68880 0.00005 0.00000 0.01507 0.01507 2.70388 R21 1.82050 0.00000 0.00000 0.00149 0.00149 1.82199 A1 1.89230 0.00000 0.00000 0.00584 0.00585 1.89815 A2 1.89447 0.00000 0.00000 -0.00033 -0.00039 1.89408 A3 1.93760 0.00000 0.00000 0.00504 0.00501 1.94261 A4 1.88228 0.00000 0.00000 -0.00245 -0.00242 1.87986 A5 1.93929 -0.00001 0.00000 -0.01783 -0.01781 1.92148 A6 1.91642 0.00000 0.00000 0.00979 0.00977 1.92619 A7 1.95322 -0.00002 0.00000 -0.01577 -0.01582 1.93741 A8 1.92552 0.00002 0.00000 0.00920 0.00925 1.93477 A9 1.92400 0.00000 0.00000 -0.00428 -0.00431 1.91969 A10 1.94931 0.00001 0.00000 0.00939 0.00943 1.95873 A11 1.82440 0.00001 0.00000 0.00312 0.00305 1.82745 A12 1.88375 -0.00001 0.00000 -0.00186 -0.00187 1.88188 A13 1.91948 0.00001 0.00000 0.01892 0.01894 1.93842 A14 1.97530 0.00000 0.00000 -0.01262 -0.01290 1.96240 A15 1.82330 -0.00001 0.00000 -0.01000 -0.01023 1.81307 A16 1.88695 0.00000 0.00000 0.00331 0.00346 1.89041 A17 1.88997 0.00001 0.00000 0.01690 0.01693 1.90690 A18 1.96697 -0.00001 0.00000 -0.01473 -0.01498 1.95199 A19 1.67396 0.00002 0.00000 0.00408 0.00408 1.67803 A20 2.06268 -0.00004 0.00000 -0.01419 -0.01420 2.04848 A21 1.86715 0.00001 0.00000 0.00744 0.00747 1.87462 A22 1.91622 -0.00001 0.00000 0.00072 0.00072 1.91694 A23 1.90413 0.00000 0.00000 -0.00901 -0.00902 1.89511 A24 2.00779 0.00002 0.00000 0.00938 0.00941 2.01719 A25 1.91674 -0.00001 0.00000 -0.00901 -0.00902 1.90772 A26 1.90715 0.00000 0.00000 -0.00307 -0.00308 1.90406 A27 1.94543 0.00000 0.00000 0.00870 0.00871 1.95414 A28 1.89556 0.00000 0.00000 -0.00037 -0.00041 1.89515 A29 1.89917 0.00000 0.00000 0.00572 0.00574 1.90490 A30 1.89905 0.00000 0.00000 -0.00209 -0.00208 1.89697 A31 1.92334 0.00000 0.00000 0.00242 0.00242 1.92576 A32 1.92587 0.00000 0.00000 -0.00078 -0.00078 1.92509 A33 1.92808 0.00000 0.00000 -0.00207 -0.00207 1.92601 A34 1.90055 0.00000 0.00000 -0.00045 -0.00045 1.90009 A35 1.89521 0.00000 0.00000 0.00066 0.00066 1.89587 A36 1.89004 0.00000 0.00000 0.00023 0.00023 1.89027 A37 1.92423 0.00000 0.00000 -0.00310 -0.00310 1.92113 A38 1.76107 0.00001 0.00000 0.00077 0.00077 1.76184 D1 1.11990 0.00000 0.00000 -0.19346 -0.19352 0.92638 D2 -1.06196 0.00000 0.00000 -0.20104 -0.20105 -1.26301 D3 -3.14078 0.00000 0.00000 -0.20182 -0.20182 2.94059 D4 -0.98751 0.00000 0.00000 -0.19222 -0.19226 -1.17976 D5 3.11383 0.00000 0.00000 -0.19980 -0.19979 2.91404 D6 1.03500 0.00000 0.00000 -0.20058 -0.20056 0.83445 D7 -3.06834 0.00000 0.00000 -0.18428 -0.18429 3.03055 D8 1.03299 0.00000 0.00000 -0.19185 -0.19182 0.84117 D9 -1.04583 0.00000 0.00000 -0.19264 -0.19259 -1.23842 D10 -2.59063 -0.00001 0.00000 0.00010 0.00013 -2.59049 D11 -0.47824 0.00000 0.00000 0.00933 0.00928 -0.46896 D12 1.66772 -0.00002 0.00000 -0.02301 -0.02295 1.64477 D13 -0.42200 0.00000 0.00000 0.00742 0.00741 -0.41458 D14 1.69039 0.00000 0.00000 0.01665 0.01655 1.70694 D15 -2.44684 -0.00001 0.00000 -0.01570 -0.01567 -2.46251 D16 1.61035 0.00000 0.00000 0.01158 0.01162 1.62197 D17 -2.56045 0.00000 0.00000 0.02082 0.02076 -2.53969 D18 -0.41449 -0.00001 0.00000 -0.01153 -0.01147 -0.42596 D19 -3.09389 -0.00001 0.00000 -0.04726 -0.04724 -3.14113 D20 1.08981 -0.00001 0.00000 -0.04775 -0.04773 1.04208 D21 -0.99964 -0.00001 0.00000 -0.04621 -0.04619 -1.04582 D22 1.00521 0.00001 0.00000 -0.04049 -0.04051 0.96469 D23 -1.09428 0.00001 0.00000 -0.04097 -0.04100 -1.13528 D24 3.09946 0.00001 0.00000 -0.03943 -0.03946 3.06000 D25 -0.99075 0.00000 0.00000 -0.04817 -0.04817 -1.03892 D26 -3.09024 0.00000 0.00000 -0.04866 -0.04865 -3.13889 D27 1.10350 0.00000 0.00000 -0.04712 -0.04711 1.05638 D28 0.28309 0.00000 0.00000 -0.02801 -0.02807 0.25502 D29 -1.74516 0.00001 0.00000 -0.02613 -0.02619 -1.77135 D30 2.23888 0.00001 0.00000 -0.03440 -0.03445 2.20443 D31 -1.76219 -0.00001 0.00000 -0.05248 -0.05251 -1.81471 D32 2.49274 0.00001 0.00000 -0.05060 -0.05063 2.44211 D33 0.19360 0.00000 0.00000 -0.05888 -0.05889 0.13471 D34 2.43446 -0.00001 0.00000 -0.05882 -0.05874 2.37572 D35 0.40621 0.00000 0.00000 -0.05693 -0.05685 0.34935 D36 -1.89294 0.00000 0.00000 -0.06521 -0.06511 -1.95805 D37 0.93260 0.00000 0.00000 -0.14498 -0.14495 0.78766 D38 -1.14494 0.00000 0.00000 -0.13727 -0.13727 -1.28221 D39 3.03869 0.00000 0.00000 -0.13816 -0.13815 2.90054 D40 -0.96073 0.00000 0.00000 -0.14270 -0.14268 -1.10342 D41 -3.03828 0.00000 0.00000 -0.13499 -0.13500 3.10991 D42 1.14535 0.00000 0.00000 -0.13588 -0.13588 1.00946 D43 -3.11617 0.00000 0.00000 -0.13823 -0.13823 3.02879 D44 1.08947 0.00000 0.00000 -0.13052 -0.13054 0.95893 D45 -1.01009 0.00000 0.00000 -0.13141 -0.13143 -1.14151 D46 -3.07059 -0.00002 0.00000 -0.03071 -0.03066 -3.10125 D47 -1.27832 0.00001 0.00000 -0.02648 -0.02649 -1.30480 D48 0.88352 0.00001 0.00000 -0.02585 -0.02589 0.85764 D49 1.83654 -0.00001 0.00000 -0.03879 -0.03879 1.79775 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.418586 0.001800 NO RMS Displacement 0.088770 0.001200 NO Predicted change in Energy=-1.390475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.156846 1.209271 0.198182 2 1 0 -2.483626 1.591926 -0.770363 3 1 0 -1.475576 1.931721 0.648898 4 1 0 -3.027409 1.124093 0.848456 5 6 0 -1.465119 -0.146485 0.055052 6 6 0 -0.323063 -0.079450 -0.988186 7 1 0 -0.202853 -1.033947 -1.498866 8 1 0 -0.490711 0.692347 -1.739636 9 6 0 0.920498 0.203631 -0.151701 10 1 0 0.414729 -0.073396 0.933836 11 6 0 1.432784 1.619436 -0.130199 12 1 0 0.596753 2.302580 0.009436 13 1 0 1.908176 1.842156 -1.088530 14 1 0 2.158051 1.777132 0.663139 15 6 0 -2.476102 -1.239910 -0.266638 16 1 0 -1.974675 -2.201677 -0.366280 17 1 0 -2.994385 -1.013665 -1.200220 18 1 0 -3.218591 -1.315131 0.527475 19 8 0 -0.823379 -0.493018 1.268745 20 8 0 1.861443 -0.770062 -0.463123 21 8 0 3.036822 -0.589442 0.332574 22 1 0 2.921938 -1.285719 0.989534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091462 0.000000 3 H 1.090508 1.773676 0.000000 4 H 1.089950 1.770634 1.760759 0.000000 5 C 1.528740 2.177324 2.161412 2.164396 0.000000 6 C 2.535948 2.740252 2.837805 3.483570 1.548267 7 H 3.424921 3.553569 3.876583 4.259715 2.189877 8 H 2.607366 2.391745 2.865502 3.649584 2.207717 9 C 3.256344 3.728025 3.060788 4.175348 2.420020 10 H 2.966382 3.752074 2.770368 3.645488 2.076399 11 C 3.627880 3.968481 3.027057 4.593087 3.398623 12 H 2.968713 3.256048 2.200226 3.902222 3.201767 13 H 4.310519 4.410416 3.804793 5.350470 4.079410 14 H 4.376869 4.861522 3.636941 5.229703 4.146978 15 C 2.513259 2.876298 3.449420 2.671307 1.523532 16 H 3.462133 3.848862 4.285401 3.693856 2.158931 17 H 2.756528 2.689750 3.794907 2.961110 2.160177 18 H 2.758322 3.267344 3.687125 2.467669 2.159533 19 O 2.412888 3.355797 2.586296 2.765761 1.415968 20 O 4.527884 4.955100 4.435303 5.404529 3.423940 21 O 5.497965 6.037399 5.178616 6.322755 4.532185 22 H 5.713603 6.371672 5.459494 6.420422 4.627891 6 7 8 9 10 6 C 0.000000 7 H 1.089178 0.000000 8 H 1.090163 1.766614 0.000000 9 C 1.525216 2.146712 2.179884 0.000000 10 H 2.058772 2.687398 2.924661 1.229201 0.000000 11 C 2.589469 3.404262 2.673877 1.505790 2.243722 12 H 2.741419 3.747901 2.614323 2.129874 2.555956 13 H 2.946364 3.591210 2.738733 2.130240 3.160646 14 H 3.511366 4.260317 3.737115 2.161343 2.556736 15 C 2.550074 2.593929 3.137693 3.692413 3.340479 16 H 2.760152 2.405348 3.530387 3.770090 3.453858 17 H 2.837901 2.807534 3.077309 4.231727 4.130419 18 H 3.494027 3.644146 4.075671 4.460939 3.861095 19 O 2.348423 2.887443 3.250556 2.354590 1.349503 20 O 2.350468 2.324590 3.049714 1.389402 2.128337 21 O 3.646001 3.747967 4.287253 2.311345 2.739195 22 H 3.987040 4.002480 4.796592 2.743418 2.785484 11 12 13 14 15 11 C 0.000000 12 H 1.088638 0.000000 13 H 1.092703 1.771257 0.000000 14 H 1.086400 1.772308 1.770596 0.000000 15 C 4.844984 4.697647 5.421856 5.607352 0.000000 16 H 5.125175 5.200167 5.652500 5.828383 1.089198 17 H 5.260988 5.035576 5.674794 6.148841 1.091504 18 H 5.538909 5.283280 6.234073 6.203932 1.089754 19 O 3.392607 3.379053 4.297810 3.795953 2.376287 20 O 2.450364 3.356171 2.686447 2.800828 4.367340 21 O 2.768798 3.797651 3.034147 2.546014 5.583412 22 H 3.451276 4.386681 3.889687 3.173501 5.542463 16 17 18 19 20 16 H 0.000000 17 H 1.773876 0.000000 18 H 1.769771 1.768073 0.000000 19 O 2.630267 3.328683 2.638634 0.000000 20 O 4.095694 4.917492 5.204338 3.206929 0.000000 21 O 5.310631 6.237378 6.300381 3.973269 1.430829 22 H 5.162754 6.314421 6.157959 3.838454 1.871033 21 22 21 O 0.000000 22 H 0.964156 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 6 0 -2.143085 1.253759 0.218321 2 1 0 -2.457334 1.661279 -0.744210 3 1 0 -1.453554 1.955938 0.688106 4 1 0 -3.019200 1.169125 0.861168 5 6 0 -1.471837 -0.109592 0.051749 6 6 0 -0.321932 -0.039367 -0.982620 7 1 0 -0.213353 -0.985008 -1.512038 8 1 0 -0.472399 0.750199 -1.719097 9 6 0 0.920320 0.206777 -0.132616 10 1 0 0.403023 -0.084331 0.943766 11 6 0 1.454666 1.613539 -0.078767 12 1 0 0.628574 2.306865 0.069571 13 1 0 1.939887 1.848239 -1.029280 14 1 0 2.177015 1.743448 0.722234 15 6 0 -2.497732 -1.180029 -0.298759 16 1 0 -2.010848 -2.147393 -0.414963 17 1 0 -3.006150 -0.926543 -1.230765 18 1 0 -3.246595 -1.259682 0.488911 19 8 0 -0.843742 -0.491015 1.262112 20 8 0 1.847884 -0.775152 -0.458006 21 8 0 3.020624 -0.629518 0.348681 22 1 0 2.890417 -1.337174 0.990448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9023204 0.9715987 0.8700561 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 506.3609991233 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 = 506.3466383677 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.98D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009130 0.000134 0.003068 Ang= -1.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 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) = -461.988752807 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000640039 0.000588204 0.000453263 2 1 -0.000813590 -0.000239918 0.000374559 3 1 -0.000705177 0.000088984 -0.000936395 4 1 0.000348840 0.000199974 0.000552579 5 6 0.000327221 0.000209147 -0.000256590 6 6 0.000243325 0.000950584 0.000868336 7 1 -0.000084048 -0.000515974 0.000862715 8 1 0.000386854 -0.001017195 -0.000928076 9 6 0.000471732 0.000457089 -0.001463946 10 1 -0.001241575 -0.001197939 0.000953407 11 6 0.000337806 0.000591043 0.000136998 12 1 0.001042621 -0.000120877 0.000333428 13 1 -0.000171768 0.000191994 -0.000020901 14 1 0.000179048 0.000027622 -0.000161739 15 6 0.000142224 0.000134313 -0.000809382 16 1 0.000009493 -0.000012766 0.000077291 17 1 -0.000015323 -0.000003822 0.000009844 18 1 -0.000065035 0.000075896 0.000013458 19 8 0.000045045 -0.000602871 0.000291721 20 8 0.004088799 0.000596691 0.002139306 21 8 -0.003730940 -0.000549762 -0.001861383 22 1 -0.000155513 0.000149582 -0.000628494 ------------------------------------------------------------------- Cartesian Forces: Max 0.004088799 RMS 0.000936529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004627231 RMS 0.000789483 Search for a saddle point. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.37031 0.00122 0.00208 0.00285 0.00401 Eigenvalues --- 0.00591 0.00839 0.01115 0.03329 0.03524 Eigenvalues --- 0.03933 0.04227 0.04302 0.04378 0.04405 Eigenvalues --- 0.04511 0.04532 0.04715 0.05271 0.06418 Eigenvalues --- 0.07269 0.08439 0.09491 0.11610 0.11871 Eigenvalues --- 0.12083 0.12230 0.12653 0.13703 0.13851 Eigenvalues --- 0.14124 0.14567 0.14815 0.17168 0.17365 Eigenvalues --- 0.18484 0.19401 0.21809 0.23281 0.26091 Eigenvalues --- 0.26634 0.27181 0.27998 0.30494 0.31983 Eigenvalues --- 0.32471 0.32563 0.32672 0.32781 0.32980 Eigenvalues --- 0.33153 0.33264 0.33536 0.33622 0.33869 Eigenvalues --- 0.34261 0.37254 0.43677 0.47987 0.48560 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70414 0.39033 0.25185 0.14818 -0.13241 A18 D47 D46 A20 D37 1 -0.13049 0.12787 -0.12720 -0.11302 0.10922 RFO step: Lambda0=6.744514637D-06 Lambda=-1.21895572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05725356 RMS(Int)= 0.00266046 Iteration 2 RMS(Cart)= 0.00276502 RMS(Int)= 0.00005613 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00005589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06257 -0.00017 0.00000 -0.00035 -0.00035 2.06222 R2 2.06076 -0.00077 0.00000 -0.00228 -0.00228 2.05848 R3 2.05971 0.00003 0.00000 -0.00006 -0.00006 2.05964 R4 2.88890 0.00143 0.00000 0.00064 0.00064 2.88954 R5 2.92580 0.00083 0.00000 -0.00135 -0.00135 2.92445 R6 2.87906 -0.00004 0.00000 0.00305 0.00305 2.88211 R7 2.67579 0.00042 0.00000 0.00091 0.00091 2.67670 R8 2.05825 0.00004 0.00000 0.00082 0.00082 2.05907 R9 2.06011 -0.00014 0.00000 0.00004 0.00004 2.06015 R10 2.88224 0.00039 0.00000 -0.00047 -0.00047 2.88177 R11 2.32285 0.00162 0.00000 -0.00057 -0.00057 2.32228 R12 2.84553 0.00112 0.00000 0.00174 0.00174 2.84727 R13 2.62559 0.00008 0.00000 0.00467 0.00467 2.63026 R14 2.05723 -0.00083 0.00000 -0.00250 -0.00250 2.05473 R15 2.06491 -0.00002 0.00000 -0.00007 -0.00007 2.06484 R16 2.05300 0.00001 0.00000 0.00002 0.00002 2.05302 R17 2.05829 0.00001 0.00000 0.00000 0.00000 2.05829 R18 2.06264 0.00000 0.00000 -0.00024 -0.00024 2.06240 R19 2.05934 0.00005 0.00000 0.00033 0.00033 2.05967 R20 2.70388 -0.00463 0.00000 -0.01638 -0.01638 2.68750 R21 1.82199 -0.00052 0.00000 -0.00151 -0.00151 1.82048 A1 1.89815 -0.00041 0.00000 -0.00397 -0.00397 1.89418 A2 1.89408 -0.00021 0.00000 -0.00067 -0.00070 1.89338 A3 1.94261 0.00023 0.00000 -0.00290 -0.00292 1.93969 A4 1.87986 -0.00035 0.00000 0.00065 0.00067 1.88054 A5 1.92148 0.00086 0.00000 0.01452 0.01453 1.93601 A6 1.92619 -0.00016 0.00000 -0.00769 -0.00770 1.91849 A7 1.93741 0.00207 0.00000 0.01688 0.01683 1.95424 A8 1.93477 -0.00126 0.00000 -0.00927 -0.00921 1.92556 A9 1.91969 0.00010 0.00000 0.00484 0.00482 1.92451 A10 1.95873 -0.00077 0.00000 -0.00869 -0.00865 1.95008 A11 1.82745 -0.00065 0.00000 -0.00411 -0.00419 1.82325 A12 1.88188 0.00054 0.00000 0.00054 0.00053 1.88240 A13 1.93842 -0.00074 0.00000 -0.01952 -0.01950 1.91891 A14 1.96240 0.00017 0.00000 0.01492 0.01465 1.97706 A15 1.81307 0.00113 0.00000 0.00929 0.00904 1.82211 A16 1.89041 0.00010 0.00000 -0.00383 -0.00366 1.88676 A17 1.90690 -0.00095 0.00000 -0.01685 -0.01684 1.89005 A18 1.95199 0.00026 0.00000 0.01528 0.01501 1.96700 A19 1.67803 -0.00120 0.00000 -0.00505 -0.00507 1.67297 A20 2.04848 0.00262 0.00000 0.01511 0.01510 2.06358 A21 1.87462 -0.00095 0.00000 -0.00652 -0.00648 1.86814 A22 1.91694 0.00038 0.00000 0.00054 0.00055 1.91749 A23 1.89511 0.00040 0.00000 0.00759 0.00758 1.90269 A24 2.01719 -0.00126 0.00000 -0.01034 -0.01031 2.00688 A25 1.90772 0.00078 0.00000 0.00840 0.00839 1.91611 A26 1.90406 0.00009 0.00000 0.00195 0.00193 1.90600 A27 1.95414 -0.00009 0.00000 -0.00641 -0.00641 1.94774 A28 1.89515 -0.00028 0.00000 0.00058 0.00055 1.89570 A29 1.90490 -0.00041 0.00000 -0.00475 -0.00474 1.90017 A30 1.89697 -0.00011 0.00000 0.00037 0.00037 1.89733 A31 1.92576 -0.00001 0.00000 -0.00093 -0.00093 1.92483 A32 1.92509 0.00003 0.00000 0.00061 0.00061 1.92569 A33 1.92601 -0.00006 0.00000 0.00062 0.00062 1.92664 A34 1.90009 0.00003 0.00000 0.00063 0.00063 1.90073 A35 1.89587 0.00003 0.00000 -0.00059 -0.00059 1.89527 A36 1.89027 -0.00002 0.00000 -0.00034 -0.00034 1.88992 A37 1.92113 -0.00038 0.00000 0.00214 0.00214 1.92327 A38 1.76184 -0.00067 0.00000 -0.00039 -0.00039 1.76145 D1 0.92638 0.00031 0.00000 0.12470 0.12466 1.05104 D2 -1.26301 0.00073 0.00000 0.13039 0.13039 -1.13261 D3 2.94059 0.00079 0.00000 0.13245 0.13248 3.07306 D4 -1.17976 0.00010 0.00000 0.12187 0.12182 -1.05794 D5 2.91404 0.00052 0.00000 0.12756 0.12756 3.04159 D6 0.83445 0.00058 0.00000 0.12962 0.12964 0.96409 D7 3.03055 0.00010 0.00000 0.11678 0.11675 -3.13588 D8 0.84117 0.00051 0.00000 0.12247 0.12249 0.96366 D9 -1.23842 0.00058 0.00000 0.12453 0.12457 -1.11385 D10 -2.59049 0.00048 0.00000 -0.01088 -0.01085 -2.60134 D11 -0.46896 0.00020 0.00000 -0.01938 -0.01945 -0.48841 D12 1.64477 0.00131 0.00000 0.01298 0.01303 1.65780 D13 -0.41458 -0.00018 0.00000 -0.01671 -0.01671 -0.43129 D14 1.70694 -0.00046 0.00000 -0.02520 -0.02531 1.68163 D15 -2.46251 0.00065 0.00000 0.00715 0.00717 -2.45534 D16 1.62197 -0.00031 0.00000 -0.02282 -0.02277 1.59919 D17 -2.53969 -0.00059 0.00000 -0.03132 -0.03138 -2.57107 D18 -0.42596 0.00052 0.00000 0.00104 0.00111 -0.42485 D19 -3.14113 0.00054 0.00000 0.02482 0.02483 -3.11630 D20 1.04208 0.00049 0.00000 0.02423 0.02425 1.06633 D21 -1.04582 0.00053 0.00000 0.02388 0.02389 -1.02193 D22 0.96469 -0.00064 0.00000 0.01620 0.01617 0.98087 D23 -1.13528 -0.00068 0.00000 0.01562 0.01559 -1.11968 D24 3.06000 -0.00065 0.00000 0.01526 0.01524 3.07524 D25 -1.03892 0.00024 0.00000 0.02556 0.02557 -1.01335 D26 -3.13889 0.00020 0.00000 0.02498 0.02499 -3.11390 D27 1.05638 0.00024 0.00000 0.02462 0.02463 1.08102 D28 0.25502 -0.00002 0.00000 0.02838 0.02832 0.28334 D29 -1.77135 -0.00070 0.00000 0.02528 0.02522 -1.74613 D30 2.20443 -0.00028 0.00000 0.03305 0.03301 2.23744 D31 -1.81471 0.00068 0.00000 0.05401 0.05398 -1.76073 D32 2.44211 0.00001 0.00000 0.05091 0.05088 2.49299 D33 0.13471 0.00043 0.00000 0.05868 0.05867 0.19337 D34 2.37572 0.00102 0.00000 0.06030 0.06037 2.43609 D35 0.34935 0.00035 0.00000 0.05719 0.05727 0.40662 D36 -1.95805 0.00076 0.00000 0.06497 0.06506 -1.89299 D37 0.78766 0.00036 0.00000 0.07344 0.07347 0.86112 D38 -1.28221 0.00019 0.00000 0.06667 0.06668 -1.21552 D39 2.90054 0.00032 0.00000 0.06899 0.06901 2.96955 D40 -1.10342 0.00017 0.00000 0.07108 0.07108 -1.03234 D41 3.10991 0.00000 0.00000 0.06431 0.06430 -3.10898 D42 1.00946 0.00013 0.00000 0.06664 0.06662 1.07609 D43 3.02879 0.00027 0.00000 0.06820 0.06820 3.09699 D44 0.95893 0.00010 0.00000 0.06144 0.06142 1.02035 D45 -1.14151 0.00023 0.00000 0.06376 0.06375 -1.07777 D46 -3.10125 0.00132 0.00000 0.02208 0.02212 -3.07913 D47 -1.30480 -0.00027 0.00000 0.01669 0.01668 -1.28812 D48 0.85764 -0.00037 0.00000 0.01599 0.01595 0.87359 D49 1.79775 0.00035 0.00000 0.03878 0.03878 1.83654 Item Value Threshold Converged? Maximum Force 0.004627 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.265908 0.001800 NO RMS Displacement 0.057229 0.001200 NO Predicted change in Energy=-7.392427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185216 1.216436 0.177131 2 1 0 -2.619535 1.520929 -0.776566 3 1 0 -1.497516 1.993642 0.508185 4 1 0 -2.985165 1.144794 0.913927 5 6 0 -1.469606 -0.129100 0.052542 6 6 0 -0.316457 -0.078306 -0.978274 7 1 0 -0.194756 -1.053803 -1.448223 8 1 0 -0.474237 0.659496 -1.765205 9 6 0 0.926581 0.208943 -0.142885 10 1 0 0.422021 -0.086071 0.938125 11 6 0 1.443696 1.623408 -0.097515 12 1 0 0.628034 2.306456 0.126985 13 1 0 1.859601 1.885543 -1.073334 14 1 0 2.218481 1.741986 0.654769 15 6 0 -2.470133 -1.233101 -0.273346 16 1 0 -1.963492 -2.195212 -0.336694 17 1 0 -2.962698 -1.029490 -1.225723 18 1 0 -3.234718 -1.293332 0.501077 19 8 0 -0.836948 -0.463379 1.274972 20 8 0 1.874730 -0.753194 -0.478472 21 8 0 3.037750 -0.597603 0.325097 22 1 0 2.938439 -1.336652 0.935013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091278 0.000000 3 H 1.089302 1.770020 0.000000 4 H 1.089916 1.770008 1.760189 0.000000 5 C 1.529080 2.175397 2.171272 2.159099 0.000000 6 C 2.550211 2.811121 2.810237 3.492621 1.547551 7 H 3.428949 3.599989 3.848590 4.266142 2.175458 8 H 2.647697 2.514314 2.827605 3.703784 2.217396 9 C 3.286446 3.833770 3.079819 4.158656 2.427792 10 H 3.012195 3.843654 2.862635 3.622779 2.089105 11 C 3.661975 4.120857 3.025670 4.568030 3.403106 12 H 3.017455 3.461237 2.182002 3.876073 3.215209 13 H 4.286247 4.503739 3.712563 5.288636 4.050926 14 H 4.460593 5.050147 3.727393 5.244209 4.179190 15 C 2.506858 2.803611 3.459573 2.707261 1.525148 16 H 3.457241 3.799155 4.298541 3.709920 2.159687 17 H 2.759830 2.612306 3.780546 3.050594 2.161941 18 H 2.739586 3.151331 3.717812 2.485394 2.161537 19 O 2.417614 3.365100 2.657304 2.707658 1.416451 20 O 4.559870 5.045682 4.459893 5.399973 3.443262 21 O 5.531004 6.140579 5.226539 6.297473 4.539828 22 H 5.774468 6.479687 5.563338 6.422390 4.654868 6 7 8 9 10 6 C 0.000000 7 H 1.089614 0.000000 8 H 1.090186 1.764647 0.000000 9 C 1.524969 2.134440 2.190253 0.000000 10 H 2.053776 2.647938 2.944000 1.228900 0.000000 11 C 2.601866 3.417075 2.718232 1.506711 2.244702 12 H 2.792982 3.801264 2.740048 2.135771 2.534674 13 H 2.932740 3.605646 2.725560 2.132428 3.162256 14 H 3.522244 4.250027 3.778729 2.157656 2.578634 15 C 2.543383 2.567065 3.129083 3.692448 3.338846 16 H 2.757833 2.380491 3.522482 3.764312 3.429914 17 H 2.822866 2.776977 3.055512 4.222883 4.126572 18 H 3.490131 3.619187 4.070605 4.470786 3.875594 19 O 2.344421 2.859511 3.261147 2.360587 1.356772 20 O 2.346610 2.305115 3.028039 1.391874 2.135922 21 O 3.635815 3.715088 4.275946 2.307935 2.734869 22 H 3.979755 3.946736 4.787707 2.756502 2.810039 11 12 13 14 15 11 C 0.000000 12 H 1.087317 0.000000 13 H 1.092664 1.770506 0.000000 14 H 1.086409 1.768249 1.770804 0.000000 15 C 4.848569 4.720950 5.395601 5.629888 0.000000 16 H 5.123280 5.214980 5.640145 5.828673 1.089199 17 H 5.265647 5.084458 5.636950 6.169437 1.091375 18 H 5.545561 5.293324 6.207745 6.242929 1.089931 19 O 3.382268 3.337070 4.278242 3.818892 2.378456 20 O 2.445231 3.358911 2.704999 2.761942 4.376096 21 O 2.766315 3.778828 3.083774 2.500713 5.576627 22 H 3.473085 4.388976 3.947136 3.174096 5.542878 16 17 18 19 20 16 H 0.000000 17 H 1.774174 0.000000 18 H 1.769537 1.767893 0.000000 19 O 2.620269 3.330581 2.652741 0.000000 20 O 4.102617 4.902595 5.230461 3.242184 0.000000 21 O 5.291762 6.212644 6.313388 3.991687 1.422163 22 H 5.136467 6.291784 6.188541 3.889952 1.862750 21 22 21 O 0.000000 22 H 0.963355 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 6 0 -2.177268 1.247629 0.177072 2 1 0 -2.602822 1.559466 -0.778202 3 1 0 -1.483187 2.016468 0.514290 4 1 0 -2.982150 1.182492 0.909082 5 6 0 -1.475417 -0.105152 0.052675 6 6 0 -0.315897 -0.063820 -0.971396 7 1 0 -0.201965 -1.039233 -1.443464 8 1 0 -0.461245 0.677858 -1.757076 9 6 0 0.925336 0.207703 -0.128103 10 1 0 0.411453 -0.084938 0.949153 11 6 0 1.457313 1.616401 -0.075692 12 1 0 0.647745 2.307527 0.146127 13 1 0 1.881593 1.876819 -1.048361 14 1 0 2.228998 1.724525 0.681340 15 6 0 -2.485833 -1.197423 -0.282108 16 1 0 -1.989178 -2.164733 -0.345349 17 1 0 -2.970718 -0.985841 -1.236686 18 1 0 -3.255448 -1.251637 0.487763 19 8 0 -0.853399 -0.449663 1.277721 20 8 0 1.865029 -0.763602 -0.461059 21 8 0 3.025022 -0.622780 0.349578 22 1 0 2.914300 -1.362444 0.956777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9105801 0.9652400 0.8652523 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8736867154 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8594065087 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008408 0.000298 -0.002175 Ang= 1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 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) = -461.989468973 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 0.000155375 -0.000164951 0.000048509 2 1 -0.000186478 -0.000155864 -0.000015251 3 1 0.000108603 0.000059217 -0.000232549 4 1 0.000180677 0.000042122 0.000188568 5 6 -0.000014542 0.000023858 0.000049923 6 6 0.000140724 0.000122797 -0.000010459 7 1 -0.000016169 -0.000007333 0.000039666 8 1 -0.000001923 0.000047666 -0.000003153 9 6 0.000066874 0.000062068 -0.000054822 10 1 -0.000158849 -0.000081842 -0.000015975 11 6 -0.000032984 -0.000060173 0.000020861 12 1 -0.000021836 -0.000002416 0.000143112 13 1 -0.000155412 0.000041111 -0.000052363 14 1 0.000097909 -0.000046131 -0.000117313 15 6 0.000002793 0.000073071 -0.000163408 16 1 -0.000006970 0.000004564 0.000053782 17 1 0.000033022 -0.000032584 -0.000023903 18 1 -0.000025236 0.000020686 -0.000036188 19 8 -0.000156399 0.000006798 0.000015186 20 8 -0.000408522 0.000031787 -0.000112632 21 8 0.000356951 0.000030143 0.000251482 22 1 0.000042393 -0.000014595 0.000026922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408522 RMS 0.000114032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484650 RMS 0.000097056 Search for a saddle point. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36993 0.00121 0.00204 0.00288 0.00426 Eigenvalues --- 0.00547 0.00833 0.01122 0.03329 0.03525 Eigenvalues --- 0.03933 0.04228 0.04302 0.04378 0.04405 Eigenvalues --- 0.04511 0.04533 0.04720 0.05270 0.06419 Eigenvalues --- 0.07273 0.08440 0.09492 0.11612 0.11872 Eigenvalues --- 0.12084 0.12230 0.12658 0.13705 0.13852 Eigenvalues --- 0.14125 0.14567 0.14817 0.17172 0.17383 Eigenvalues --- 0.18498 0.19407 0.21810 0.23285 0.26094 Eigenvalues --- 0.26649 0.27187 0.28001 0.30494 0.32001 Eigenvalues --- 0.32476 0.32563 0.32672 0.32781 0.32981 Eigenvalues --- 0.33153 0.33263 0.33537 0.33621 0.33869 Eigenvalues --- 0.34263 0.37258 0.43696 0.47974 0.48558 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70411 0.39063 0.25217 0.14821 -0.13656 A18 D47 D46 A20 D37 1 -0.13444 0.12819 -0.12747 -0.11380 0.10885 RFO step: Lambda0=1.205571114D-07 Lambda=-2.00692473D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03997246 RMS(Int)= 0.00143424 Iteration 2 RMS(Cart)= 0.00148497 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06222 0.00004 0.00000 0.00041 0.00041 2.06263 R2 2.05848 0.00004 0.00000 0.00031 0.00031 2.05880 R3 2.05964 -0.00001 0.00000 -0.00025 -0.00025 2.05940 R4 2.88954 -0.00031 0.00000 -0.00299 -0.00299 2.88655 R5 2.92445 -0.00014 0.00000 -0.00025 -0.00025 2.92420 R6 2.88211 -0.00001 0.00000 -0.00013 -0.00013 2.88198 R7 2.67670 -0.00006 0.00000 -0.00014 -0.00014 2.67657 R8 2.05907 -0.00001 0.00000 -0.00015 -0.00015 2.05892 R9 2.06015 0.00003 0.00000 0.00024 0.00024 2.06039 R10 2.88177 -0.00013 0.00000 0.00029 0.00029 2.88206 R11 2.32228 0.00007 0.00000 -0.00323 -0.00323 2.31905 R12 2.84727 -0.00010 0.00000 -0.00117 -0.00117 2.84610 R13 2.63026 -0.00008 0.00000 0.00000 0.00000 2.63026 R14 2.05473 0.00004 0.00000 0.00042 0.00042 2.05515 R15 2.06484 0.00000 0.00000 0.00013 0.00013 2.06497 R16 2.05302 -0.00002 0.00000 -0.00026 -0.00026 2.05276 R17 2.05829 -0.00001 0.00000 -0.00002 -0.00002 2.05826 R18 2.06240 0.00000 0.00000 -0.00014 -0.00014 2.06226 R19 2.05967 -0.00001 0.00000 0.00005 0.00005 2.05972 R20 2.68750 0.00048 0.00000 0.00418 0.00418 2.69168 R21 1.82048 0.00003 0.00000 0.00020 0.00020 1.82067 A1 1.89418 0.00005 0.00000 -0.00203 -0.00202 1.89216 A2 1.89338 0.00006 0.00000 0.00195 0.00195 1.89533 A3 1.93969 -0.00009 0.00000 -0.00295 -0.00296 1.93674 A4 1.88054 0.00003 0.00000 0.00224 0.00224 1.88278 A5 1.93601 -0.00003 0.00000 0.00267 0.00267 1.93868 A6 1.91849 -0.00001 0.00000 -0.00172 -0.00173 1.91676 A7 1.95424 -0.00020 0.00000 -0.00437 -0.00437 1.94987 A8 1.92556 0.00008 0.00000 0.00101 0.00101 1.92657 A9 1.92451 -0.00001 0.00000 -0.00142 -0.00142 1.92309 A10 1.95008 0.00010 0.00000 0.00031 0.00031 1.95040 A11 1.82325 0.00005 0.00000 0.00278 0.00278 1.82603 A12 1.88240 -0.00001 0.00000 0.00194 0.00194 1.88435 A13 1.91891 0.00010 0.00000 0.00367 0.00367 1.92258 A14 1.97706 0.00002 0.00000 -0.00494 -0.00494 1.97212 A15 1.82211 -0.00023 0.00000 0.00070 0.00069 1.82280 A16 1.88676 -0.00002 0.00000 0.00110 0.00111 1.88787 A17 1.89005 0.00006 0.00000 0.00203 0.00202 1.89208 A18 1.96700 0.00008 0.00000 -0.00218 -0.00219 1.96481 A19 1.67297 -0.00001 0.00000 0.00258 0.00258 1.67554 A20 2.06358 -0.00012 0.00000 -0.00283 -0.00283 2.06075 A21 1.86814 0.00006 0.00000 -0.00086 -0.00086 1.86728 A22 1.91749 0.00006 0.00000 -0.00070 -0.00070 1.91679 A23 1.90269 -0.00005 0.00000 -0.00004 -0.00004 1.90264 A24 2.00688 0.00005 0.00000 0.00202 0.00201 2.00890 A25 1.91611 -0.00003 0.00000 0.00003 0.00003 1.91614 A26 1.90600 -0.00002 0.00000 0.00093 0.00093 1.90692 A27 1.94774 0.00000 0.00000 -0.00208 -0.00208 1.94566 A28 1.89570 0.00001 0.00000 -0.00045 -0.00045 1.89526 A29 1.90017 0.00002 0.00000 -0.00064 -0.00064 1.89953 A30 1.89733 0.00002 0.00000 0.00226 0.00226 1.89959 A31 1.92483 -0.00002 0.00000 -0.00185 -0.00185 1.92298 A32 1.92569 0.00001 0.00000 0.00024 0.00024 1.92594 A33 1.92664 0.00002 0.00000 0.00185 0.00185 1.92848 A34 1.90073 0.00000 0.00000 -0.00029 -0.00029 1.90044 A35 1.89527 0.00000 0.00000 -0.00007 -0.00007 1.89520 A36 1.88992 -0.00001 0.00000 0.00013 0.00013 1.89005 A37 1.92327 0.00006 0.00000 0.00101 0.00101 1.92428 A38 1.76145 0.00008 0.00000 -0.00012 -0.00012 1.76133 D1 1.05104 0.00019 0.00000 0.07888 0.07888 1.12991 D2 -1.13261 0.00015 0.00000 0.08093 0.08092 -1.05169 D3 3.07306 0.00012 0.00000 0.07878 0.07878 -3.13134 D4 -1.05794 0.00021 0.00000 0.08163 0.08163 -0.97631 D5 3.04159 0.00017 0.00000 0.08368 0.08368 3.12528 D6 0.96409 0.00014 0.00000 0.08154 0.08154 1.04563 D7 -3.13588 0.00020 0.00000 0.07828 0.07828 -3.05760 D8 0.96366 0.00016 0.00000 0.08033 0.08033 1.04399 D9 -1.11385 0.00013 0.00000 0.07819 0.07819 -1.03566 D10 -2.60134 -0.00005 0.00000 0.01819 0.01819 -2.58314 D11 -0.48841 0.00000 0.00000 0.01888 0.01888 -0.46953 D12 1.65780 -0.00005 0.00000 0.01377 0.01377 1.67158 D13 -0.43129 -0.00003 0.00000 0.01645 0.01645 -0.41484 D14 1.68163 0.00003 0.00000 0.01714 0.01714 1.69877 D15 -2.45534 -0.00002 0.00000 0.01203 0.01203 -2.44331 D16 1.59919 0.00004 0.00000 0.02049 0.02049 1.61969 D17 -2.57107 0.00009 0.00000 0.02118 0.02118 -2.54989 D18 -0.42485 0.00004 0.00000 0.01607 0.01607 -0.40878 D19 -3.11630 -0.00002 0.00000 0.02441 0.02440 -3.09190 D20 1.06633 -0.00002 0.00000 0.02580 0.02580 1.09213 D21 -1.02193 -0.00002 0.00000 0.02431 0.02431 -0.99763 D22 0.98087 0.00011 0.00000 0.02911 0.02912 1.00999 D23 -1.11968 0.00011 0.00000 0.03051 0.03051 -1.08917 D24 3.07524 0.00011 0.00000 0.02902 0.02902 3.10425 D25 -1.01335 0.00001 0.00000 0.02447 0.02447 -0.98888 D26 -3.11390 0.00001 0.00000 0.02586 0.02587 -3.08804 D27 1.08102 0.00000 0.00000 0.02437 0.02437 1.10539 D28 0.28334 0.00010 0.00000 -0.00452 -0.00452 0.27882 D29 -1.74613 0.00008 0.00000 -0.00428 -0.00428 -1.75040 D30 2.23744 0.00006 0.00000 -0.00381 -0.00381 2.23363 D31 -1.76073 0.00007 0.00000 -0.01002 -0.01002 -1.77075 D32 2.49299 0.00006 0.00000 -0.00978 -0.00977 2.48321 D33 0.19337 0.00003 0.00000 -0.00931 -0.00931 0.18406 D34 2.43609 0.00001 0.00000 -0.01140 -0.01140 2.42469 D35 0.40662 0.00000 0.00000 -0.01116 -0.01116 0.39546 D36 -1.89299 -0.00003 0.00000 -0.01069 -0.01069 -1.90369 D37 0.86112 0.00007 0.00000 0.08228 0.08228 0.94340 D38 -1.21552 0.00009 0.00000 0.08225 0.08225 -1.13328 D39 2.96955 0.00008 0.00000 0.08014 0.08014 3.04968 D40 -1.03234 0.00011 0.00000 0.08109 0.08109 -0.95125 D41 -3.10898 0.00013 0.00000 0.08105 0.08105 -3.02793 D42 1.07609 0.00012 0.00000 0.07894 0.07894 1.15503 D43 3.09699 0.00009 0.00000 0.08022 0.08021 -3.10598 D44 1.02035 0.00011 0.00000 0.08018 0.08018 1.10053 D45 -1.07777 0.00010 0.00000 0.07807 0.07807 -0.99970 D46 -3.07913 -0.00002 0.00000 0.00972 0.00972 -3.06941 D47 -1.28812 -0.00003 0.00000 0.01225 0.01224 -1.27588 D48 0.87359 0.00005 0.00000 0.01275 0.01275 0.88633 D49 1.83654 0.00002 0.00000 -0.01171 -0.01171 1.82483 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.175687 0.001800 NO RMS Displacement 0.039967 0.001200 NO Predicted change in Energy=-1.130025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191141 1.215456 0.165409 2 1 0 -2.689568 1.472575 -0.770978 3 1 0 -1.494455 2.014933 0.415215 4 1 0 -2.940147 1.165477 0.955424 5 6 0 -1.469577 -0.125924 0.050121 6 6 0 -0.314373 -0.068257 -0.977832 7 1 0 -0.192945 -1.037279 -1.460877 8 1 0 -0.471912 0.681118 -1.753978 9 6 0 0.928064 0.210486 -0.138401 10 1 0 0.423426 -0.086227 0.940160 11 6 0 1.447033 1.623440 -0.088026 12 1 0 0.650576 2.297458 0.218723 13 1 0 1.788373 1.917737 -1.083486 14 1 0 2.274787 1.718512 0.608948 15 6 0 -2.462145 -1.236649 -0.276935 16 1 0 -1.952405 -2.198667 -0.308752 17 1 0 -2.931382 -1.053309 -1.244994 18 1 0 -3.245452 -1.283374 0.479542 19 8 0 -0.840528 -0.449536 1.277191 20 8 0 1.872752 -0.753781 -0.477615 21 8 0 3.032450 -0.616233 0.337880 22 1 0 2.917427 -1.355567 0.944847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091494 0.000000 3 H 1.089468 1.769040 0.000000 4 H 1.089785 1.771317 1.761655 0.000000 5 C 1.527497 2.172045 2.171908 2.156355 0.000000 6 C 2.545030 2.838750 2.769992 3.486298 1.547421 7 H 3.422340 3.606724 3.811778 4.270570 2.177952 8 H 2.631599 2.551606 2.744095 3.696979 2.213917 9 C 3.291156 3.883334 3.071013 4.131770 2.428456 10 H 3.021684 3.879251 2.892871 3.588958 2.092177 11 C 3.669741 4.195314 3.009796 4.532756 3.403818 12 H 3.041205 3.580014 2.172461 3.836327 3.224323 13 H 4.229595 4.510852 3.610057 5.204033 4.009471 14 H 4.516006 5.158440 3.785840 5.255610 4.211235 15 C 2.506378 2.763276 3.462410 2.741789 1.525079 16 H 3.455150 3.772941 4.299800 3.727096 2.158281 17 H 2.772091 2.581328 3.772952 3.124888 2.161999 18 H 2.730276 3.077022 3.734831 2.513275 2.162828 19 O 2.415039 3.362805 2.691511 2.668370 1.416378 20 O 4.561425 5.085026 4.449832 5.375979 3.441493 21 O 5.538116 6.191460 5.236591 6.263208 4.537781 22 H 5.771928 6.510057 5.577229 6.377065 4.643099 6 7 8 9 10 6 C 0.000000 7 H 1.089533 0.000000 8 H 1.090313 1.765395 0.000000 9 C 1.525120 2.136006 2.188953 0.000000 10 H 2.055083 2.655069 2.940889 1.227189 0.000000 11 C 2.599259 3.413748 2.710299 1.506089 2.242297 12 H 2.821255 3.827931 2.786411 2.135413 2.500804 13 H 2.894283 3.577732 2.662269 2.132610 3.158179 14 H 3.523374 4.238898 3.768815 2.155536 2.606592 15 C 2.543486 2.567243 3.133769 3.688754 3.336362 16 H 2.769380 2.402481 3.545941 3.759008 3.415663 17 H 2.808993 2.746981 3.052260 4.209162 4.118844 18 H 3.491658 3.625409 4.066985 4.475680 3.886644 19 O 2.346773 2.874339 3.256109 2.359545 1.357632 20 O 2.345992 2.305272 3.030757 1.391874 2.134540 21 O 3.637664 3.716984 4.282469 2.310573 2.729589 22 H 3.974720 3.945025 4.787417 2.753818 2.798444 11 12 13 14 15 11 C 0.000000 12 H 1.087539 0.000000 13 H 1.092733 1.770457 0.000000 14 H 1.086273 1.767913 1.772181 0.000000 15 C 4.847419 4.735464 5.354211 5.652990 0.000000 16 H 5.119902 5.221962 5.615907 5.835719 1.089186 17 H 5.260616 5.118645 5.579363 6.182580 1.091299 18 H 5.548975 5.298059 6.166812 6.284991 1.089959 19 O 3.375498 3.299958 4.252987 3.853852 2.380020 20 O 2.446261 3.359860 2.740659 2.730290 4.366322 21 O 2.776882 3.765251 3.160540 2.469527 5.563586 22 H 3.478989 4.360099 4.012906 3.158444 5.517852 16 17 18 19 20 16 H 0.000000 17 H 1.773920 0.000000 18 H 1.769503 1.767935 0.000000 19 O 2.609779 3.331310 2.667432 0.000000 20 O 4.092436 4.874248 5.233797 3.245582 0.000000 21 O 5.269820 6.185775 6.314840 3.988741 1.424377 22 H 5.098783 6.252626 6.180842 3.879894 1.864642 21 22 21 O 0.000000 22 H 0.963460 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 6 0 -2.185967 1.239631 0.172838 2 1 0 -2.680075 1.504550 -0.763664 3 1 0 -1.483795 2.032666 0.427770 4 1 0 -2.937299 1.192044 0.960790 5 6 0 -1.474424 -0.106747 0.053593 6 6 0 -0.316255 -0.053578 -0.971263 7 1 0 -0.201058 -1.021441 -1.458144 8 1 0 -0.466111 0.700279 -1.744584 9 6 0 0.926188 0.212044 -0.127598 10 1 0 0.416605 -0.085371 0.948442 11 6 0 1.455849 1.620744 -0.069910 12 1 0 0.663821 2.299547 0.237758 13 1 0 1.801912 1.916645 -1.063262 14 1 0 2.282569 1.706492 0.629496 15 6 0 -2.474661 -1.208417 -0.280645 16 1 0 -1.972234 -2.174177 -0.315320 17 1 0 -2.940067 -1.017363 -1.249062 18 1 0 -3.260185 -1.252345 0.473698 19 8 0 -0.850932 -0.440396 1.280811 20 8 0 1.864297 -0.757996 -0.468606 21 8 0 3.022981 -0.632826 0.350316 22 1 0 2.900782 -1.373831 0.953834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9025205 0.9662926 0.8659345 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8697354481 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8554564780 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000372 -0.000583 -0.000860 Ang= -0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989547244 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000244687 0.000241819 -0.000006757 2 1 -0.000007196 0.000072972 0.000095648 3 1 -0.000112124 -0.000019345 0.000028026 4 1 -0.000069390 0.000012707 -0.000038665 5 6 0.000026791 0.000067356 -0.000116217 6 6 -0.000037212 0.000090704 0.000100663 7 1 -0.000015407 -0.000059127 0.000055768 8 1 0.000060214 -0.000187238 -0.000127085 9 6 0.000004166 -0.000121014 0.000042425 10 1 0.000039649 0.000116333 0.000019257 11 6 -0.000007130 0.000115651 0.000009210 12 1 0.000092907 -0.000008744 -0.000008033 13 1 0.000055467 0.000012559 0.000013626 14 1 0.000001041 0.000021956 0.000037584 15 6 0.000027328 -0.000074055 -0.000000210 16 1 0.000004472 -0.000024429 -0.000013109 17 1 -0.000003621 0.000012826 0.000001325 18 1 0.000000710 0.000005029 0.000026272 19 8 0.000079181 -0.000200971 0.000046544 20 8 0.000851052 -0.000062274 0.000347800 21 8 -0.000695200 -0.000003183 -0.000428243 22 1 -0.000051009 -0.000009532 -0.000085828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851052 RMS 0.000169468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904164 RMS 0.000141705 Search for a saddle point. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36975 0.00151 0.00211 0.00282 0.00389 Eigenvalues --- 0.00527 0.00799 0.01117 0.03332 0.03537 Eigenvalues --- 0.03932 0.04230 0.04302 0.04378 0.04405 Eigenvalues --- 0.04511 0.04534 0.04735 0.05269 0.06419 Eigenvalues --- 0.07286 0.08440 0.09490 0.11616 0.11872 Eigenvalues --- 0.12084 0.12230 0.12665 0.13708 0.13852 Eigenvalues --- 0.14127 0.14567 0.14824 0.17178 0.17418 Eigenvalues --- 0.18533 0.19418 0.21810 0.23292 0.26097 Eigenvalues --- 0.26669 0.27189 0.28035 0.30505 0.32062 Eigenvalues --- 0.32507 0.32563 0.32673 0.32785 0.32981 Eigenvalues --- 0.33154 0.33269 0.33537 0.33622 0.33870 Eigenvalues --- 0.34264 0.37266 0.43718 0.48000 0.48559 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70396 0.39074 0.25221 0.14835 -0.13594 A18 D47 D46 A20 D37 1 -0.13350 0.12821 -0.12749 -0.11377 0.10937 RFO step: Lambda0=1.887185295D-07 Lambda=-1.72649041D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694646 RMS(Int)= 0.00003389 Iteration 2 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00006 0.00000 -0.00020 -0.00020 2.06243 R2 2.05880 -0.00008 0.00000 -0.00026 -0.00026 2.05853 R3 2.05940 0.00002 0.00000 0.00008 0.00008 2.05947 R4 2.88655 0.00048 0.00000 0.00134 0.00134 2.88789 R5 2.92420 0.00023 0.00000 -0.00001 -0.00001 2.92420 R6 2.88198 0.00004 0.00000 0.00039 0.00039 2.88237 R7 2.67657 0.00012 0.00000 0.00038 0.00038 2.67694 R8 2.05892 0.00003 0.00000 0.00017 0.00017 2.05909 R9 2.06039 -0.00005 0.00000 -0.00008 -0.00008 2.06032 R10 2.88206 0.00022 0.00000 -0.00010 -0.00010 2.88196 R11 2.31905 -0.00003 0.00000 0.00151 0.00151 2.32056 R12 2.84610 0.00018 0.00000 0.00055 0.00055 2.84665 R13 2.63026 0.00017 0.00000 0.00041 0.00041 2.63067 R14 2.05515 -0.00008 0.00000 -0.00029 -0.00029 2.05486 R15 2.06497 0.00001 0.00000 -0.00001 -0.00001 2.06496 R16 2.05276 0.00003 0.00000 0.00012 0.00012 2.05288 R17 2.05826 0.00002 0.00000 0.00003 0.00003 2.05830 R18 2.06226 0.00000 0.00000 0.00004 0.00004 2.06230 R19 2.05972 0.00002 0.00000 0.00003 0.00003 2.05976 R20 2.69168 -0.00090 0.00000 -0.00309 -0.00309 2.68859 R21 1.82067 -0.00004 0.00000 -0.00019 -0.00019 1.82049 A1 1.89216 -0.00008 0.00000 0.00015 0.00015 1.89230 A2 1.89533 -0.00009 0.00000 -0.00080 -0.00080 1.89453 A3 1.93674 0.00013 0.00000 0.00086 0.00086 1.93760 A4 1.88278 -0.00005 0.00000 -0.00049 -0.00049 1.88229 A5 1.93868 0.00008 0.00000 0.00052 0.00052 1.93920 A6 1.91676 0.00001 0.00000 -0.00032 -0.00032 1.91645 A7 1.94987 0.00036 0.00000 0.00332 0.00332 1.95319 A8 1.92657 -0.00015 0.00000 -0.00100 -0.00100 1.92556 A9 1.92309 0.00003 0.00000 0.00090 0.00090 1.92398 A10 1.95040 -0.00018 0.00000 -0.00111 -0.00111 1.94929 A11 1.82603 -0.00009 0.00000 -0.00159 -0.00159 1.82444 A12 1.88435 0.00002 0.00000 -0.00062 -0.00062 1.88372 A13 1.92258 -0.00020 0.00000 -0.00304 -0.00304 1.91954 A14 1.97212 -0.00001 0.00000 0.00310 0.00309 1.97521 A15 1.82280 0.00040 0.00000 0.00058 0.00057 1.82337 A16 1.88787 0.00003 0.00000 -0.00095 -0.00094 1.88693 A17 1.89208 -0.00013 0.00000 -0.00204 -0.00204 1.89004 A18 1.96481 -0.00010 0.00000 0.00210 0.00209 1.96691 A19 1.67554 -0.00001 0.00000 -0.00149 -0.00149 1.67405 A20 2.06075 0.00024 0.00000 0.00179 0.00179 2.06255 A21 1.86728 -0.00011 0.00000 -0.00006 -0.00006 1.86722 A22 1.91679 -0.00009 0.00000 -0.00077 -0.00077 1.91602 A23 1.90264 0.00010 0.00000 0.00166 0.00166 1.90431 A24 2.00890 -0.00011 0.00000 -0.00107 -0.00107 2.00783 A25 1.91614 0.00007 0.00000 0.00054 0.00054 1.91668 A26 1.90692 0.00004 0.00000 0.00023 0.00023 1.90716 A27 1.94566 -0.00001 0.00000 -0.00015 -0.00015 1.94551 A28 1.89526 -0.00002 0.00000 0.00028 0.00028 1.89554 A29 1.89953 -0.00005 0.00000 -0.00037 -0.00037 1.89916 A30 1.89959 -0.00003 0.00000 -0.00054 -0.00054 1.89905 A31 1.92298 0.00002 0.00000 0.00037 0.00037 1.92335 A32 1.92594 -0.00001 0.00000 -0.00008 -0.00008 1.92586 A33 1.92848 -0.00003 0.00000 -0.00041 -0.00041 1.92807 A34 1.90044 0.00000 0.00000 0.00011 0.00011 1.90055 A35 1.89520 0.00000 0.00000 0.00000 0.00000 1.89520 A36 1.89005 0.00001 0.00000 0.00000 0.00000 1.89005 A37 1.92428 -0.00012 0.00000 -0.00014 -0.00014 1.92413 A38 1.76133 -0.00016 0.00000 -0.00032 -0.00032 1.76101 D1 1.12991 -0.00007 0.00000 -0.00991 -0.00991 1.12000 D2 -1.05169 0.00001 0.00000 -0.01015 -0.01015 -1.06184 D3 -3.13134 0.00006 0.00000 -0.00932 -0.00932 -3.14065 D4 -0.97631 -0.00011 0.00000 -0.01103 -0.01103 -0.98734 D5 3.12528 -0.00003 0.00000 -0.01127 -0.01128 3.11400 D6 1.04563 0.00002 0.00000 -0.01044 -0.01044 1.03519 D7 -3.05760 -0.00010 0.00000 -0.01055 -0.01055 -3.06815 D8 1.04399 -0.00002 0.00000 -0.01080 -0.01080 1.03319 D9 -1.03566 0.00003 0.00000 -0.00996 -0.00996 -1.04562 D10 -2.58314 0.00009 0.00000 -0.00688 -0.00688 -2.59003 D11 -0.46953 -0.00002 0.00000 -0.00816 -0.00816 -0.47769 D12 1.67158 0.00012 0.00000 -0.00340 -0.00340 1.66818 D13 -0.41484 0.00003 0.00000 -0.00653 -0.00653 -0.42137 D14 1.69877 -0.00008 0.00000 -0.00781 -0.00781 1.69096 D15 -2.44331 0.00007 0.00000 -0.00305 -0.00305 -2.44636 D16 1.61969 -0.00008 0.00000 -0.00873 -0.00873 1.61096 D17 -2.54989 -0.00019 0.00000 -0.01000 -0.01001 -2.55989 D18 -0.40878 -0.00005 0.00000 -0.00524 -0.00524 -0.41402 D19 -3.09190 0.00008 0.00000 -0.00225 -0.00225 -3.09414 D20 1.09213 0.00008 0.00000 -0.00257 -0.00257 1.08955 D21 -0.99763 0.00009 0.00000 -0.00226 -0.00226 -0.99989 D22 1.00999 -0.00015 0.00000 -0.00501 -0.00501 1.00498 D23 -1.08917 -0.00015 0.00000 -0.00534 -0.00534 -1.09451 D24 3.10425 -0.00014 0.00000 -0.00503 -0.00503 3.09923 D25 -0.98888 0.00005 0.00000 -0.00213 -0.00213 -0.99101 D26 -3.08804 0.00004 0.00000 -0.00246 -0.00246 -3.09050 D27 1.10539 0.00005 0.00000 -0.00215 -0.00215 1.10324 D28 0.27882 -0.00013 0.00000 0.00370 0.00370 0.28252 D29 -1.75040 -0.00011 0.00000 0.00491 0.00491 -1.74550 D30 2.23363 -0.00006 0.00000 0.00492 0.00492 2.23855 D31 -1.77075 -0.00004 0.00000 0.00786 0.00786 -1.76289 D32 2.48321 -0.00002 0.00000 0.00906 0.00906 2.49227 D33 0.18406 0.00003 0.00000 0.00907 0.00907 0.19313 D34 2.42469 0.00007 0.00000 0.00909 0.00910 2.43378 D35 0.39546 0.00009 0.00000 0.01030 0.01030 0.40576 D36 -1.90369 0.00014 0.00000 0.01031 0.01031 -1.89338 D37 0.94340 0.00004 0.00000 -0.01128 -0.01128 0.93213 D38 -1.13328 0.00000 0.00000 -0.01208 -0.01208 -1.14536 D39 3.04968 0.00002 0.00000 -0.01147 -0.01147 3.03821 D40 -0.95125 -0.00002 0.00000 -0.00987 -0.00987 -0.96112 D41 -3.02793 -0.00006 0.00000 -0.01067 -0.01067 -3.03860 D42 1.15503 -0.00004 0.00000 -0.01006 -0.01006 1.14497 D43 -3.10598 0.00000 0.00000 -0.01067 -0.01067 -3.11665 D44 1.10053 -0.00004 0.00000 -0.01147 -0.01147 1.08906 D45 -0.99970 -0.00002 0.00000 -0.01086 -0.01086 -1.01056 D46 -3.06941 0.00008 0.00000 -0.00129 -0.00129 -3.07070 D47 -1.27588 0.00005 0.00000 -0.00235 -0.00235 -1.27823 D48 0.88633 -0.00006 0.00000 -0.00283 -0.00283 0.88351 D49 1.82483 0.00006 0.00000 0.01347 0.01347 1.83830 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.022593 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-8.568068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191807 1.217041 0.166286 2 1 0 -2.682311 1.480148 -0.772496 3 1 0 -1.497333 2.014712 0.427171 4 1 0 -2.947935 1.163124 0.949283 5 6 0 -1.470036 -0.124967 0.050209 6 6 0 -0.313954 -0.071865 -0.977000 7 1 0 -0.192526 -1.045174 -1.451559 8 1 0 -0.469945 0.670128 -1.760458 9 6 0 0.928285 0.210096 -0.138444 10 1 0 0.422687 -0.086722 0.940547 11 6 0 1.445977 1.623795 -0.087132 12 1 0 0.646490 2.298634 0.209220 13 1 0 1.798190 1.915144 -1.079664 14 1 0 2.266366 1.721443 0.618241 15 6 0 -2.464075 -1.234656 -0.276846 16 1 0 -1.955287 -2.197092 -0.311736 17 1 0 -2.935551 -1.048936 -1.243387 18 1 0 -3.245549 -1.282085 0.481504 19 8 0 -0.840903 -0.450669 1.276913 20 8 0 1.875184 -0.752157 -0.478091 21 8 0 3.034347 -0.610576 0.334613 22 1 0 2.928543 -1.356975 0.934412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091389 0.000000 3 H 1.089328 1.768935 0.000000 4 H 1.089826 1.770758 1.761264 0.000000 5 C 1.528206 2.173211 2.172803 2.156780 0.000000 6 C 2.548473 2.838957 2.779548 3.489071 1.547418 7 H 3.425225 3.610735 3.820347 4.270000 2.175803 8 H 2.641263 2.554754 2.765711 3.704886 2.216049 9 C 3.292685 3.879620 3.075741 4.137208 2.428950 10 H 3.022392 3.876932 2.892413 3.594896 2.092023 11 C 3.669216 4.187257 3.013370 4.537933 3.402964 12 H 3.037699 3.565754 2.173498 3.841480 3.221616 13 H 4.237902 4.512035 3.625043 5.216116 4.014967 14 H 4.509323 5.146044 3.779940 5.254545 4.206256 15 C 2.506256 2.768295 3.462460 2.736214 1.525284 16 H 3.455540 3.776634 4.300582 3.723785 2.158744 17 H 2.770376 2.584983 3.774278 3.114669 2.162139 18 H 2.730452 3.085398 3.732035 2.507277 2.162726 19 O 2.416545 3.364359 2.689064 2.674182 1.416577 20 O 4.564360 5.083367 4.455215 5.382209 3.444265 21 O 5.539062 6.186841 5.238018 6.269891 4.539402 22 H 5.782177 6.514943 5.586945 6.394069 4.652651 6 7 8 9 10 6 C 0.000000 7 H 1.089625 0.000000 8 H 1.090273 1.764835 0.000000 9 C 1.525069 2.134524 2.190344 0.000000 10 H 2.054226 2.649394 2.943644 1.227987 0.000000 11 C 2.600863 3.416102 2.716663 1.506381 2.242569 12 H 2.819368 3.826642 2.788923 2.135947 2.504965 13 H 2.901706 3.586745 2.675440 2.133030 3.159229 14 H 3.524032 4.240801 3.775032 2.155738 2.602402 15 C 2.542699 2.564330 3.131432 3.689792 3.336644 16 H 2.766431 2.394460 3.539208 3.760262 3.417109 17 H 2.810409 2.750916 3.049879 4.211328 4.119852 18 H 3.490862 3.621299 4.067126 4.475693 3.885301 19 O 2.345483 2.866773 3.258745 2.360058 1.357299 20 O 2.346068 2.304111 3.027704 1.392088 2.136606 21 O 3.636161 3.713758 4.278971 2.309283 2.731730 22 H 3.977285 3.940958 4.787609 2.758218 2.809431 11 12 13 14 15 11 C 0.000000 12 H 1.087388 0.000000 13 H 1.092729 1.770508 0.000000 14 H 1.086335 1.767610 1.771889 0.000000 15 C 4.847190 4.732443 5.360285 5.649494 0.000000 16 H 5.120374 5.220363 5.620390 5.834563 1.089204 17 H 5.261008 5.113444 5.587565 6.180663 1.091321 18 H 5.547784 5.295626 6.172424 6.278622 1.089976 19 O 3.375477 3.303177 4.256212 3.847992 2.379808 20 O 2.445857 3.359972 2.735382 2.733801 4.370638 21 O 2.773663 3.765779 3.147623 2.471549 5.567406 22 H 3.482319 4.370029 4.005117 3.164665 5.528331 16 17 18 19 20 16 H 0.000000 17 H 1.774022 0.000000 18 H 1.769533 1.767966 0.000000 19 O 2.610680 3.331273 2.665755 0.000000 20 O 4.097318 4.880259 5.236751 3.247778 0.000000 21 O 5.275533 6.190471 6.317405 3.991374 1.422741 22 H 5.109841 6.263010 6.191135 3.891970 1.862937 21 22 21 O 0.000000 22 H 0.963361 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 6 0 -2.186525 1.241563 0.169837 2 1 0 -2.672069 1.510374 -0.769906 3 1 0 -1.486537 2.033186 0.434383 4 1 0 -2.945433 1.192140 0.950438 5 6 0 -1.475081 -0.105910 0.053316 6 6 0 -0.315497 -0.060007 -0.970287 7 1 0 -0.200358 -1.033331 -1.446382 8 1 0 -0.463210 0.684716 -1.752759 9 6 0 0.926386 0.210453 -0.127427 10 1 0 0.415171 -0.084425 0.949446 11 6 0 1.455127 1.619893 -0.071782 12 1 0 0.660125 2.300488 0.223473 13 1 0 1.812657 1.910354 -1.062671 14 1 0 2.274117 1.709656 0.636259 15 6 0 -2.476899 -1.207032 -0.278917 16 1 0 -1.975664 -2.173411 -0.314153 17 1 0 -2.943946 -1.015703 -1.246513 18 1 0 -3.261027 -1.249718 0.476972 19 8 0 -0.852285 -0.438973 1.281276 20 8 0 1.866645 -0.758634 -0.466093 21 8 0 3.024420 -0.627838 0.350389 22 1 0 2.910871 -1.374532 0.948401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9058840 0.9653781 0.8652501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8235322965 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8092619162 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001092 0.000151 -0.000050 Ang= 0.13 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989555290 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 0.000012789 -0.000008263 0.000000356 2 1 -0.000001334 -0.000000472 0.000001622 3 1 0.000012316 0.000005986 0.000003012 4 1 -0.000002281 -0.000001722 -0.000003729 5 6 0.000008127 -0.000012176 0.000007935 6 6 0.000001767 -0.000012305 -0.000010488 7 1 0.000000377 0.000003108 -0.000002599 8 1 0.000000920 0.000003140 0.000003532 9 6 -0.000025657 -0.000003726 0.000029314 10 1 0.000029733 0.000003445 -0.000028864 11 6 -0.000005886 -0.000007323 -0.000005817 12 1 -0.000014504 -0.000000332 0.000003386 13 1 -0.000002109 0.000000555 -0.000002309 14 1 -0.000000008 -0.000001275 -0.000001497 15 6 -0.000000464 0.000002321 0.000004555 16 1 0.000001327 0.000000292 0.000001059 17 1 -0.000000062 -0.000002511 0.000001378 18 1 0.000000621 -0.000001406 0.000000512 19 8 -0.000010433 0.000007312 -0.000012865 20 8 -0.000111206 0.000024387 -0.000060691 21 8 0.000100390 -0.000009863 0.000058493 22 1 0.000005575 0.000010830 0.000013706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111206 RMS 0.000023225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126502 RMS 0.000016044 Search for a saddle point. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36919 0.00114 0.00196 0.00286 0.00369 Eigenvalues --- 0.00556 0.00770 0.01107 0.03334 0.03543 Eigenvalues --- 0.03932 0.04234 0.04302 0.04376 0.04405 Eigenvalues --- 0.04512 0.04535 0.04756 0.05285 0.06419 Eigenvalues --- 0.07291 0.08443 0.09492 0.11614 0.11871 Eigenvalues --- 0.12084 0.12230 0.12679 0.13713 0.13852 Eigenvalues --- 0.14129 0.14570 0.14846 0.17190 0.17462 Eigenvalues --- 0.18592 0.19438 0.21810 0.23306 0.26096 Eigenvalues --- 0.26683 0.27200 0.28060 0.30514 0.32111 Eigenvalues --- 0.32546 0.32568 0.32673 0.32792 0.32982 Eigenvalues --- 0.33156 0.33280 0.33539 0.33622 0.33873 Eigenvalues --- 0.34266 0.37278 0.43750 0.48044 0.48560 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70368 0.39125 0.25219 0.14852 -0.13652 A18 D46 D47 A20 D37 1 -0.13423 -0.12799 0.12768 -0.11335 0.10902 RFO step: Lambda0=1.474553896D-09 Lambda=-2.00786483D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087472 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R2 2.05853 0.00001 0.00000 0.00002 0.00002 2.05855 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.88789 -0.00001 0.00000 0.00000 0.00000 2.88789 R5 2.92420 -0.00001 0.00000 -0.00003 -0.00003 2.92417 R6 2.88237 0.00000 0.00000 -0.00004 -0.00004 2.88232 R7 2.67694 -0.00002 0.00000 -0.00004 -0.00004 2.67690 R8 2.05909 0.00000 0.00000 -0.00001 -0.00001 2.05908 R9 2.06032 0.00000 0.00000 0.00000 0.00000 2.06031 R10 2.88196 -0.00001 0.00000 -0.00002 -0.00002 2.88195 R11 2.32056 -0.00004 0.00000 0.00008 0.00008 2.32064 R12 2.84665 -0.00002 0.00000 -0.00005 -0.00005 2.84660 R13 2.63067 -0.00002 0.00000 -0.00010 -0.00010 2.63057 R14 2.05486 0.00001 0.00000 0.00001 0.00001 2.05488 R15 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R16 2.05288 0.00000 0.00000 0.00000 0.00000 2.05287 R17 2.05830 0.00000 0.00000 0.00000 0.00000 2.05829 R18 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R19 2.05976 0.00000 0.00000 0.00000 0.00000 2.05975 R20 2.68859 0.00013 0.00000 0.00041 0.00041 2.68900 R21 1.82049 0.00000 0.00000 0.00003 0.00003 1.82052 A1 1.89230 0.00000 0.00000 0.00003 0.00003 1.89233 A2 1.89453 0.00000 0.00000 -0.00005 -0.00005 1.89448 A3 1.93760 0.00000 0.00000 0.00005 0.00005 1.93765 A4 1.88229 0.00000 0.00000 -0.00002 -0.00002 1.88227 A5 1.93920 -0.00001 0.00000 -0.00006 -0.00006 1.93915 A6 1.91645 0.00000 0.00000 0.00004 0.00004 1.91649 A7 1.95319 -0.00003 0.00000 -0.00011 -0.00011 1.95308 A8 1.92556 0.00001 0.00000 0.00005 0.00005 1.92561 A9 1.92398 0.00000 0.00000 -0.00004 -0.00004 1.92395 A10 1.94929 0.00001 0.00000 0.00011 0.00011 1.94940 A11 1.82444 0.00001 0.00000 -0.00002 -0.00002 1.82442 A12 1.88372 -0.00001 0.00000 0.00001 0.00001 1.88373 A13 1.91954 0.00001 0.00000 0.00012 0.00012 1.91965 A14 1.97521 0.00000 0.00000 -0.00002 -0.00002 1.97519 A15 1.82337 -0.00003 0.00000 -0.00019 -0.00019 1.82318 A16 1.88693 -0.00001 0.00000 0.00007 0.00007 1.88699 A17 1.89004 0.00002 0.00000 0.00011 0.00011 1.89015 A18 1.96691 0.00000 0.00000 -0.00009 -0.00009 1.96682 A19 1.67405 0.00002 0.00000 -0.00007 -0.00007 1.67398 A20 2.06255 -0.00003 0.00000 -0.00006 -0.00006 2.06249 A21 1.86722 0.00001 0.00000 0.00005 0.00005 1.86727 A22 1.91602 0.00000 0.00000 0.00008 0.00008 1.91610 A23 1.90431 -0.00001 0.00000 -0.00014 -0.00014 1.90416 A24 2.00783 0.00002 0.00000 0.00011 0.00011 2.00793 A25 1.91668 -0.00001 0.00000 -0.00003 -0.00003 1.91665 A26 1.90716 0.00000 0.00000 -0.00002 -0.00002 1.90713 A27 1.94551 0.00000 0.00000 -0.00001 -0.00001 1.94551 A28 1.89554 0.00001 0.00000 0.00001 0.00001 1.89555 A29 1.89916 0.00001 0.00000 0.00005 0.00005 1.89921 A30 1.89905 0.00000 0.00000 0.00000 0.00000 1.89905 A31 1.92335 0.00000 0.00000 0.00001 0.00001 1.92336 A32 1.92586 0.00000 0.00000 0.00001 0.00001 1.92586 A33 1.92807 0.00000 0.00000 -0.00001 -0.00001 1.92806 A34 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A35 1.89520 0.00000 0.00000 0.00001 0.00001 1.89521 A36 1.89005 0.00000 0.00000 -0.00001 -0.00001 1.89004 A37 1.92413 0.00002 0.00000 0.00009 0.00009 1.92422 A38 1.76101 0.00002 0.00000 0.00009 0.00009 1.76110 D1 1.12000 0.00000 0.00000 -0.00099 -0.00099 1.11901 D2 -1.06184 0.00000 0.00000 -0.00110 -0.00110 -1.06294 D3 -3.14065 0.00000 0.00000 -0.00111 -0.00111 3.14142 D4 -0.98734 0.00001 0.00000 -0.00103 -0.00103 -0.98837 D5 3.11400 0.00000 0.00000 -0.00113 -0.00113 3.11287 D6 1.03519 0.00000 0.00000 -0.00115 -0.00115 1.03404 D7 -3.06815 0.00000 0.00000 -0.00100 -0.00100 -3.06915 D8 1.03319 0.00000 0.00000 -0.00110 -0.00110 1.03209 D9 -1.04562 0.00000 0.00000 -0.00112 -0.00112 -1.04674 D10 -2.59003 -0.00001 0.00000 -0.00066 -0.00066 -2.59069 D11 -0.47769 0.00000 0.00000 -0.00051 -0.00051 -0.47820 D12 1.66818 -0.00002 0.00000 -0.00075 -0.00075 1.66743 D13 -0.42137 0.00000 0.00000 -0.00060 -0.00060 -0.42197 D14 1.69096 0.00000 0.00000 -0.00044 -0.00044 1.69052 D15 -2.44636 -0.00001 0.00000 -0.00068 -0.00068 -2.44704 D16 1.61096 0.00000 0.00000 -0.00055 -0.00055 1.61042 D17 -2.55989 0.00001 0.00000 -0.00039 -0.00039 -2.56028 D18 -0.41402 -0.00001 0.00000 -0.00063 -0.00063 -0.41465 D19 -3.09414 -0.00001 0.00000 -0.00018 -0.00018 -3.09432 D20 1.08955 -0.00001 0.00000 -0.00019 -0.00019 1.08937 D21 -0.99989 -0.00001 0.00000 -0.00017 -0.00017 -1.00007 D22 1.00498 0.00001 0.00000 -0.00016 -0.00016 1.00482 D23 -1.09451 0.00001 0.00000 -0.00016 -0.00016 -1.09467 D24 3.09923 0.00001 0.00000 -0.00015 -0.00015 3.09908 D25 -0.99101 0.00000 0.00000 -0.00020 -0.00020 -0.99121 D26 -3.09050 0.00000 0.00000 -0.00020 -0.00020 -3.09070 D27 1.10324 0.00000 0.00000 -0.00019 -0.00019 1.10305 D28 0.28252 0.00001 0.00000 0.00042 0.00042 0.28294 D29 -1.74550 0.00001 0.00000 0.00040 0.00040 -1.74510 D30 2.23855 0.00001 0.00000 0.00025 0.00025 2.23880 D31 -1.76289 0.00000 0.00000 0.00033 0.00033 -1.76257 D32 2.49227 0.00000 0.00000 0.00031 0.00031 2.49258 D33 0.19313 0.00000 0.00000 0.00016 0.00016 0.19329 D34 2.43378 0.00000 0.00000 0.00022 0.00022 2.43400 D35 0.40576 0.00000 0.00000 0.00020 0.00020 0.40596 D36 -1.89338 -0.00001 0.00000 0.00005 0.00005 -1.89332 D37 0.93213 0.00000 0.00000 0.00012 0.00012 0.93225 D38 -1.14536 0.00000 0.00000 0.00014 0.00014 -1.14522 D39 3.03821 0.00000 0.00000 0.00016 0.00016 3.03837 D40 -0.96112 0.00000 0.00000 0.00019 0.00019 -0.96092 D41 -3.03860 0.00000 0.00000 0.00021 0.00021 -3.03839 D42 1.14497 0.00000 0.00000 0.00023 0.00023 1.14520 D43 -3.11665 0.00000 0.00000 0.00024 0.00024 -3.11640 D44 1.08906 0.00000 0.00000 0.00026 0.00026 1.08931 D45 -1.01056 0.00000 0.00000 0.00028 0.00028 -1.01028 D46 -3.07070 -0.00001 0.00000 0.00013 0.00013 -3.07057 D47 -1.27823 0.00000 0.00000 0.00002 0.00002 -1.27821 D48 0.88351 0.00001 0.00000 0.00008 0.00008 0.88359 D49 1.83830 -0.00002 0.00000 -0.00297 -0.00297 1.83533 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003505 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-9.965595D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190920 1.217011 0.166604 2 1 0 -2.680609 1.481107 -0.772324 3 1 0 -1.496142 2.014069 0.428600 4 1 0 -2.947662 1.163001 0.949001 5 6 0 -1.469817 -0.125319 0.050103 6 6 0 -0.313904 -0.072369 -0.977281 7 1 0 -0.192418 -1.045711 -1.451743 8 1 0 -0.469984 0.669586 -1.760756 9 6 0 0.928266 0.209917 -0.138750 10 1 0 0.422723 -0.087232 0.940226 11 6 0 1.445415 1.623783 -0.087372 12 1 0 0.645693 2.298264 0.209187 13 1 0 1.797333 1.915356 -1.079944 14 1 0 2.265903 1.721656 0.617853 15 6 0 -2.464393 -1.234504 -0.276924 16 1 0 -1.956005 -2.197132 -0.312287 17 1 0 -2.936152 -1.048311 -1.243236 18 1 0 -3.245610 -1.281838 0.481694 19 8 0 -0.840566 -0.451495 1.276596 20 8 0 1.875411 -0.752041 -0.478337 21 8 0 3.034679 -0.610287 0.334566 22 1 0 2.927617 -1.355121 0.936109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091389 0.000000 3 H 1.089339 1.768963 0.000000 4 H 1.089826 1.770726 1.761262 0.000000 5 C 1.528206 2.173248 2.172772 2.156806 0.000000 6 C 2.548365 2.838413 2.779823 3.489037 1.547403 7 H 3.425343 3.610750 3.820687 4.270053 2.175870 8 H 2.641214 2.553903 2.766571 3.704744 2.216021 9 C 3.291930 3.878314 3.074835 4.136954 2.428756 10 H 3.021700 3.875975 2.891240 3.594809 2.091764 11 C 3.667820 4.184924 3.011862 4.537126 3.402476 12 H 3.035999 3.563059 2.171720 3.840357 3.220939 13 H 4.236476 4.509453 3.623870 5.215135 4.014428 14 H 4.507944 5.143776 3.778135 5.253857 4.205860 15 C 2.506279 2.768883 3.462442 2.735776 1.525260 16 H 3.455561 3.777053 4.300536 3.723537 2.158730 17 H 2.770326 2.585540 3.774498 3.113829 2.162123 18 H 2.730550 3.086366 3.731818 2.506868 2.162695 19 O 2.416495 3.364339 2.688472 2.674653 1.416557 20 O 4.563788 5.082391 4.454354 5.382073 3.444210 21 O 5.538422 6.185762 5.236834 6.269807 4.539449 22 H 5.779916 6.512690 5.583785 6.392183 4.651328 6 7 8 9 10 6 C 0.000000 7 H 1.089618 0.000000 8 H 1.090271 1.764873 0.000000 9 C 1.525060 2.134593 2.190275 0.000000 10 H 2.054184 2.649264 2.943637 1.228031 0.000000 11 C 2.600784 3.416169 2.716517 1.506354 2.242639 12 H 2.819297 3.826655 2.788907 2.135908 2.504940 13 H 2.901536 3.586818 2.675103 2.132990 3.159272 14 H 3.523972 4.240860 3.774878 2.155707 2.602559 15 C 2.542766 2.564705 3.131291 3.689930 3.336634 16 H 2.766466 2.394654 3.538982 3.760721 3.417428 17 H 2.810583 2.751646 3.049751 4.211502 4.119856 18 H 3.490892 3.621590 4.067031 4.475660 3.885100 19 O 2.345436 2.866535 3.258782 2.359966 1.357104 20 O 2.346060 2.304275 3.027623 1.392036 2.136491 21 O 3.636387 3.714116 4.279149 2.309489 2.731799 22 H 3.976679 3.941091 4.787088 2.757185 2.807500 11 12 13 14 15 11 C 0.000000 12 H 1.087395 0.000000 13 H 1.092731 1.770523 0.000000 14 H 1.086333 1.767644 1.771889 0.000000 15 C 4.846890 4.731743 5.359922 5.649355 0.000000 16 H 5.120512 5.220092 5.620445 5.834944 1.089203 17 H 5.260631 5.112603 5.587116 6.180432 1.091321 18 H 5.547269 5.294679 6.171875 6.278240 1.089974 19 O 3.375337 3.302953 4.256028 3.847944 2.379778 20 O 2.445872 3.359949 2.735513 2.733732 4.371183 21 O 2.773961 3.765985 3.148132 2.471685 5.568067 22 H 3.481136 4.368388 4.004751 3.163180 5.528090 16 17 18 19 20 16 H 0.000000 17 H 1.774019 0.000000 18 H 1.769534 1.767960 0.000000 19 O 2.610748 3.331249 2.665629 0.000000 20 O 4.098245 4.880982 5.237099 3.247560 0.000000 21 O 5.276687 6.191296 6.317805 3.991261 1.422957 22 H 5.110504 6.263183 6.190364 3.889946 1.863196 21 22 21 O 0.000000 22 H 0.963376 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 6 0 -2.185603 1.241872 0.170287 2 1 0 -2.670287 1.511748 -0.769594 3 1 0 -1.485231 2.032790 0.435970 4 1 0 -2.945134 1.192426 0.950279 5 6 0 -1.474980 -0.105994 0.053304 6 6 0 -0.315555 -0.060344 -0.970466 7 1 0 -0.200466 -1.033700 -1.446492 8 1 0 -0.463269 0.684381 -1.752934 9 6 0 0.926289 0.210278 -0.127617 10 1 0 0.415086 -0.084905 0.949230 11 6 0 1.454647 1.619828 -0.071863 12 1 0 0.659481 2.300147 0.223611 13 1 0 1.811922 1.910502 -1.062784 14 1 0 2.273744 1.709702 0.636037 15 6 0 -2.477454 -1.206485 -0.278938 16 1 0 -1.976728 -2.173107 -0.314673 17 1 0 -2.944753 -1.014601 -1.246302 18 1 0 -3.261334 -1.249011 0.477215 19 8 0 -0.852114 -0.439636 1.281047 20 8 0 1.866687 -0.758612 -0.466243 21 8 0 3.024578 -0.627800 0.350448 22 1 0 2.909691 -1.372926 0.950182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9059454 0.9654442 0.8653234 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8326873606 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8184148739 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000016 0.000035 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989555358 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 6 -0.000001885 -0.000001064 0.000000801 2 1 -0.000002390 -0.000002678 0.000000572 3 1 -0.000005042 -0.000001822 -0.000002127 4 1 0.000001531 -0.000000836 0.000002361 5 6 0.000000834 0.000000807 0.000000012 6 6 -0.000001123 0.000005366 0.000001417 7 1 -0.000000179 -0.000001881 0.000002983 8 1 0.000000440 -0.000002704 -0.000002731 9 6 -0.000001895 -0.000003604 0.000003502 10 1 0.000001505 0.000004874 -0.000001677 11 6 -0.000000109 0.000002277 0.000000631 12 1 0.000003499 -0.000000370 -0.000001321 13 1 -0.000001983 0.000001369 -0.000001094 14 1 -0.000000282 0.000001448 -0.000001031 15 6 0.000000547 0.000000200 -0.000001800 16 1 0.000001460 -0.000000961 0.000000805 17 1 0.000000271 -0.000001646 0.000000742 18 1 0.000000950 -0.000001703 0.000000998 19 8 -0.000000244 -0.000003505 0.000001407 20 8 0.000015777 0.000003973 0.000004601 21 8 -0.000011271 -0.000000633 -0.000007507 22 1 -0.000000413 0.000003092 -0.000001544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015777 RMS 0.000003304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015581 RMS 0.000003093 Search for a saddle point. Step number 12 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36937 0.00104 0.00199 0.00286 0.00373 Eigenvalues --- 0.00521 0.00754 0.01120 0.03337 0.03546 Eigenvalues --- 0.03939 0.04242 0.04303 0.04378 0.04405 Eigenvalues --- 0.04512 0.04541 0.04795 0.05286 0.06420 Eigenvalues --- 0.07293 0.08447 0.09497 0.11600 0.11871 Eigenvalues --- 0.12084 0.12231 0.12683 0.13717 0.13853 Eigenvalues --- 0.14129 0.14573 0.14863 0.17195 0.17515 Eigenvalues --- 0.18646 0.19457 0.21810 0.23313 0.26098 Eigenvalues --- 0.26692 0.27207 0.28097 0.30514 0.32136 Eigenvalues --- 0.32554 0.32578 0.32674 0.32795 0.32984 Eigenvalues --- 0.33157 0.33281 0.33540 0.33623 0.33876 Eigenvalues --- 0.34272 0.37287 0.43782 0.48061 0.48562 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A14 1 -0.70330 0.39097 0.25236 0.14837 -0.13629 A18 D47 D46 A20 D37 1 -0.13434 0.12840 -0.12761 -0.11377 0.10958 RFO step: Lambda0=1.713730546D-10 Lambda=-1.52127814D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031759 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R2 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05854 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.88789 0.00000 0.00000 -0.00001 -0.00001 2.88788 R5 2.92417 0.00000 0.00000 0.00000 0.00000 2.92416 R6 2.88232 0.00000 0.00000 0.00000 0.00000 2.88233 R7 2.67690 0.00000 0.00000 0.00002 0.00002 2.67692 R8 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R9 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R10 2.88195 0.00001 0.00000 0.00000 0.00000 2.88195 R11 2.32064 0.00000 0.00000 0.00002 0.00002 2.32066 R12 2.84660 0.00000 0.00000 0.00000 0.00000 2.84660 R13 2.63057 0.00000 0.00000 0.00001 0.00001 2.63058 R14 2.05488 0.00000 0.00000 -0.00001 -0.00001 2.05487 R15 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R16 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R17 2.05829 0.00000 0.00000 0.00000 0.00000 2.05830 R18 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R19 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 R20 2.68900 -0.00002 0.00000 -0.00007 -0.00007 2.68893 R21 1.82052 0.00000 0.00000 0.00000 0.00000 1.82052 A1 1.89233 0.00000 0.00000 -0.00001 -0.00001 1.89232 A2 1.89448 0.00000 0.00000 0.00001 0.00001 1.89449 A3 1.93765 0.00000 0.00000 -0.00002 -0.00002 1.93764 A4 1.88227 0.00000 0.00000 0.00000 0.00000 1.88228 A5 1.93915 0.00000 0.00000 0.00004 0.00004 1.93919 A6 1.91649 0.00000 0.00000 -0.00002 -0.00002 1.91646 A7 1.95308 0.00001 0.00000 0.00004 0.00004 1.95312 A8 1.92561 -0.00001 0.00000 -0.00003 -0.00003 1.92559 A9 1.92395 0.00000 0.00000 0.00001 0.00001 1.92395 A10 1.94940 0.00000 0.00000 -0.00001 -0.00001 1.94939 A11 1.82442 0.00000 0.00000 -0.00001 -0.00001 1.82441 A12 1.88373 0.00000 0.00000 0.00001 0.00001 1.88373 A13 1.91965 -0.00001 0.00000 -0.00005 -0.00005 1.91960 A14 1.97519 0.00000 0.00000 0.00004 0.00004 1.97522 A15 1.82318 0.00001 0.00000 0.00003 0.00003 1.82321 A16 1.88699 0.00000 0.00000 -0.00001 -0.00001 1.88699 A17 1.89015 0.00000 0.00000 -0.00005 -0.00005 1.89010 A18 1.96682 0.00000 0.00000 0.00004 0.00004 1.96686 A19 1.67398 0.00000 0.00000 -0.00001 -0.00001 1.67397 A20 2.06249 0.00001 0.00000 0.00005 0.00005 2.06254 A21 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A22 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A23 1.90416 0.00000 0.00000 0.00001 0.00001 1.90417 A24 2.00793 0.00000 0.00000 -0.00003 -0.00003 2.00790 A25 1.91665 0.00000 0.00000 0.00004 0.00004 1.91669 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 1.94551 0.00000 0.00000 -0.00003 -0.00003 1.94548 A28 1.89555 0.00000 0.00000 -0.00001 -0.00001 1.89554 A29 1.89921 0.00000 0.00000 -0.00001 -0.00001 1.89920 A30 1.89905 0.00000 0.00000 0.00001 0.00001 1.89907 A31 1.92336 0.00000 0.00000 0.00000 0.00000 1.92337 A32 1.92586 0.00000 0.00000 0.00000 0.00000 1.92586 A33 1.92806 0.00000 0.00000 0.00000 0.00000 1.92806 A34 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A35 1.89521 0.00000 0.00000 0.00000 0.00000 1.89520 A36 1.89004 0.00000 0.00000 0.00000 0.00000 1.89004 A37 1.92422 0.00000 0.00000 0.00001 0.00001 1.92423 A38 1.76110 0.00000 0.00000 0.00002 0.00002 1.76111 D1 1.11901 0.00000 0.00000 0.00042 0.00042 1.11943 D2 -1.06294 0.00000 0.00000 0.00043 0.00043 -1.06251 D3 3.14142 0.00000 0.00000 0.00043 0.00043 -3.14133 D4 -0.98837 0.00000 0.00000 0.00042 0.00042 -0.98795 D5 3.11287 0.00000 0.00000 0.00043 0.00043 3.11329 D6 1.03404 0.00000 0.00000 0.00044 0.00044 1.03447 D7 -3.06915 0.00000 0.00000 0.00041 0.00041 -3.06874 D8 1.03209 0.00000 0.00000 0.00042 0.00042 1.03250 D9 -1.04674 0.00000 0.00000 0.00042 0.00042 -1.04632 D10 -2.59069 0.00000 0.00000 0.00004 0.00004 -2.59065 D11 -0.47820 0.00000 0.00000 0.00002 0.00002 -0.47818 D12 1.66743 0.00000 0.00000 0.00011 0.00011 1.66754 D13 -0.42197 0.00000 0.00000 0.00003 0.00003 -0.42194 D14 1.69052 0.00000 0.00000 0.00001 0.00001 1.69053 D15 -2.44704 0.00000 0.00000 0.00010 0.00010 -2.44694 D16 1.61042 0.00000 0.00000 0.00002 0.00002 1.61044 D17 -2.56028 0.00000 0.00000 0.00000 0.00000 -2.56028 D18 -0.41465 0.00000 0.00000 0.00009 0.00009 -0.41456 D19 -3.09432 0.00000 0.00000 -0.00001 -0.00001 -3.09433 D20 1.08937 0.00000 0.00000 -0.00001 -0.00001 1.08936 D21 -1.00007 0.00000 0.00000 -0.00001 -0.00001 -1.00008 D22 1.00482 0.00000 0.00000 -0.00003 -0.00003 1.00479 D23 -1.09467 0.00000 0.00000 -0.00003 -0.00003 -1.09470 D24 3.09908 0.00000 0.00000 -0.00003 -0.00003 3.09905 D25 -0.99121 0.00000 0.00000 -0.00001 -0.00001 -0.99122 D26 -3.09070 0.00000 0.00000 -0.00001 -0.00001 -3.09071 D27 1.10305 0.00000 0.00000 -0.00001 -0.00001 1.10304 D28 0.28294 0.00000 0.00000 -0.00011 -0.00011 0.28283 D29 -1.74510 -0.00001 0.00000 -0.00012 -0.00012 -1.74522 D30 2.23880 0.00000 0.00000 -0.00011 -0.00011 2.23869 D31 -1.76257 0.00000 0.00000 -0.00004 -0.00004 -1.76261 D32 2.49258 0.00000 0.00000 -0.00005 -0.00005 2.49253 D33 0.19329 0.00000 0.00000 -0.00004 -0.00004 0.19325 D34 2.43400 0.00000 0.00000 -0.00003 -0.00003 2.43398 D35 0.40596 0.00000 0.00000 -0.00003 -0.00003 0.40593 D36 -1.89332 0.00000 0.00000 -0.00003 -0.00003 -1.89335 D37 0.93225 0.00000 0.00000 0.00055 0.00055 0.93280 D38 -1.14522 0.00000 0.00000 0.00054 0.00054 -1.14468 D39 3.03837 0.00000 0.00000 0.00055 0.00055 3.03892 D40 -0.96092 0.00000 0.00000 0.00054 0.00054 -0.96038 D41 -3.03839 0.00000 0.00000 0.00053 0.00053 -3.03786 D42 1.14520 0.00000 0.00000 0.00054 0.00054 1.14573 D43 -3.11640 0.00000 0.00000 0.00056 0.00056 -3.11584 D44 1.08931 0.00000 0.00000 0.00055 0.00055 1.08986 D45 -1.01028 0.00000 0.00000 0.00056 0.00056 -1.00973 D46 -3.07057 0.00000 0.00000 0.00037 0.00037 -3.07021 D47 -1.27821 0.00000 0.00000 0.00035 0.00035 -1.27785 D48 0.88359 0.00000 0.00000 0.00033 0.00033 0.88392 D49 1.83533 0.00000 0.00000 -0.00060 -0.00060 1.83474 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001368 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-7.520704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5282 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5474 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4166 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5251 -DE/DX = 0.0 ! ! R11 R(9,10) 1.228 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5064 -DE/DX = 0.0 ! ! R13 R(9,20) 1.392 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0874 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0927 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0913 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(20,21) 1.423 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4227 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5458 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0193 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8463 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1049 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8065 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.9033 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.3295 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.2339 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6927 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.5314 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9297 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.9881 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.1699 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.4606 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1168 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2976 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.6905 -DE/DX = 0.0 ! ! A19 A(6,9,10) 95.912 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1718 -DE/DX = 0.0 ! ! A21 A(6,9,20) 106.9866 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.7842 -DE/DX = 0.0 ! ! A23 A(10,9,20) 109.1006 -DE/DX = 0.0 ! ! A24 A(11,9,20) 115.046 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.8161 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.2706 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.4693 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6069 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8166 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8078 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2006 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3439 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4697 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8933 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5875 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2915 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.2497 -DE/DX = 0.0 ! ! A38 A(20,21,22) 100.9034 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 64.1145 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -60.902 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -180.01 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.6295 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3541 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 59.2461 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -175.8493 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 59.1342 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -59.9737 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.4356 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -27.3989 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 95.5365 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -24.1771 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 96.8596 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -140.205 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 92.2701 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -146.6932 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -23.7578 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.2916 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 62.4162 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -57.2995 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.572 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.7202 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5641 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -56.7919 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.0841 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 63.2002 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 16.2114 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -99.9867 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 128.2738 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -100.9876 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 142.8143 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 11.0748 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 139.458 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 23.2599 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -108.4795 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 53.4137 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -65.6163 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 174.0857 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -55.0569 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -174.087 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 65.615 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -178.5569 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 62.4131 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -57.8849 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -175.9308 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) -73.2359 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 50.6261 -DE/DX = 0.0 ! ! D49 D(9,20,21,22) 105.1568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190920 1.217011 0.166604 2 1 0 -2.680609 1.481107 -0.772324 3 1 0 -1.496142 2.014069 0.428600 4 1 0 -2.947662 1.163001 0.949001 5 6 0 -1.469817 -0.125319 0.050103 6 6 0 -0.313904 -0.072369 -0.977281 7 1 0 -0.192418 -1.045711 -1.451743 8 1 0 -0.469984 0.669586 -1.760756 9 6 0 0.928266 0.209917 -0.138750 10 1 0 0.422723 -0.087232 0.940226 11 6 0 1.445415 1.623783 -0.087372 12 1 0 0.645693 2.298264 0.209187 13 1 0 1.797333 1.915356 -1.079944 14 1 0 2.265903 1.721656 0.617853 15 6 0 -2.464393 -1.234504 -0.276924 16 1 0 -1.956005 -2.197132 -0.312287 17 1 0 -2.936152 -1.048311 -1.243236 18 1 0 -3.245610 -1.281838 0.481694 19 8 0 -0.840566 -0.451495 1.276596 20 8 0 1.875411 -0.752041 -0.478337 21 8 0 3.034679 -0.610287 0.334566 22 1 0 2.927617 -1.355121 0.936109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091389 0.000000 3 H 1.089339 1.768963 0.000000 4 H 1.089826 1.770726 1.761262 0.000000 5 C 1.528206 2.173248 2.172772 2.156806 0.000000 6 C 2.548365 2.838413 2.779823 3.489037 1.547403 7 H 3.425343 3.610750 3.820687 4.270053 2.175870 8 H 2.641214 2.553903 2.766571 3.704744 2.216021 9 C 3.291930 3.878314 3.074835 4.136954 2.428756 10 H 3.021700 3.875975 2.891240 3.594809 2.091764 11 C 3.667820 4.184924 3.011862 4.537126 3.402476 12 H 3.035999 3.563059 2.171720 3.840357 3.220939 13 H 4.236476 4.509453 3.623870 5.215135 4.014428 14 H 4.507944 5.143776 3.778135 5.253857 4.205860 15 C 2.506279 2.768883 3.462442 2.735776 1.525260 16 H 3.455561 3.777053 4.300536 3.723537 2.158730 17 H 2.770326 2.585540 3.774498 3.113829 2.162123 18 H 2.730550 3.086366 3.731818 2.506868 2.162695 19 O 2.416495 3.364339 2.688472 2.674653 1.416557 20 O 4.563788 5.082391 4.454354 5.382073 3.444210 21 O 5.538422 6.185762 5.236834 6.269807 4.539449 22 H 5.779916 6.512690 5.583785 6.392183 4.651328 6 7 8 9 10 6 C 0.000000 7 H 1.089618 0.000000 8 H 1.090271 1.764873 0.000000 9 C 1.525060 2.134593 2.190275 0.000000 10 H 2.054184 2.649264 2.943637 1.228031 0.000000 11 C 2.600784 3.416169 2.716517 1.506354 2.242639 12 H 2.819297 3.826655 2.788907 2.135908 2.504940 13 H 2.901536 3.586818 2.675103 2.132990 3.159272 14 H 3.523972 4.240860 3.774878 2.155707 2.602559 15 C 2.542766 2.564705 3.131291 3.689930 3.336634 16 H 2.766466 2.394654 3.538982 3.760721 3.417428 17 H 2.810583 2.751646 3.049751 4.211502 4.119856 18 H 3.490892 3.621590 4.067031 4.475660 3.885100 19 O 2.345436 2.866535 3.258782 2.359966 1.357104 20 O 2.346060 2.304275 3.027623 1.392036 2.136491 21 O 3.636387 3.714116 4.279149 2.309489 2.731799 22 H 3.976679 3.941091 4.787088 2.757185 2.807500 11 12 13 14 15 11 C 0.000000 12 H 1.087395 0.000000 13 H 1.092731 1.770523 0.000000 14 H 1.086333 1.767644 1.771889 0.000000 15 C 4.846890 4.731743 5.359922 5.649355 0.000000 16 H 5.120512 5.220092 5.620445 5.834944 1.089203 17 H 5.260631 5.112603 5.587116 6.180432 1.091321 18 H 5.547269 5.294679 6.171875 6.278240 1.089974 19 O 3.375337 3.302953 4.256028 3.847944 2.379778 20 O 2.445872 3.359949 2.735513 2.733732 4.371183 21 O 2.773961 3.765985 3.148132 2.471685 5.568067 22 H 3.481136 4.368388 4.004751 3.163180 5.528090 16 17 18 19 20 16 H 0.000000 17 H 1.774019 0.000000 18 H 1.769534 1.767960 0.000000 19 O 2.610748 3.331249 2.665629 0.000000 20 O 4.098245 4.880982 5.237099 3.247560 0.000000 21 O 5.276687 6.191296 6.317805 3.991261 1.422957 22 H 5.110504 6.263183 6.190364 3.889946 1.863196 21 22 21 O 0.000000 22 H 0.963376 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 6 0 -2.185603 1.241872 0.170287 2 1 0 -2.670287 1.511748 -0.769594 3 1 0 -1.485231 2.032790 0.435970 4 1 0 -2.945134 1.192426 0.950279 5 6 0 -1.474980 -0.105994 0.053304 6 6 0 -0.315555 -0.060344 -0.970466 7 1 0 -0.200466 -1.033700 -1.446492 8 1 0 -0.463269 0.684381 -1.752934 9 6 0 0.926289 0.210278 -0.127617 10 1 0 0.415086 -0.084905 0.949230 11 6 0 1.454647 1.619828 -0.071863 12 1 0 0.659481 2.300147 0.223611 13 1 0 1.811922 1.910502 -1.062784 14 1 0 2.273744 1.709702 0.636037 15 6 0 -2.477454 -1.206485 -0.278938 16 1 0 -1.976728 -2.173107 -0.314673 17 1 0 -2.944753 -1.014601 -1.246302 18 1 0 -3.261334 -1.249011 0.477215 19 8 0 -0.852114 -0.439636 1.281047 20 8 0 1.866687 -0.758612 -0.466243 21 8 0 3.024578 -0.627800 0.350448 22 1 0 2.909691 -1.372926 0.950182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9059454 0.9654442 0.8653234 ********************************************************************** 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 -- -19.34090 -19.32479 -19.26029 -10.36671 -10.34402 Alpha occ. eigenvalues -- -10.29528 -10.28871 -10.27417 -10.27205 -1.26102 Alpha occ. eigenvalues -- -1.11342 -1.04417 -0.89332 -0.86637 -0.80784 Alpha occ. eigenvalues -- -0.79061 -0.70788 -0.64522 -0.63549 -0.61773 Alpha occ. eigenvalues -- -0.58006 -0.55644 -0.54204 -0.52519 -0.51971 Alpha occ. eigenvalues -- -0.50267 -0.49234 -0.48277 -0.46204 -0.45062 Alpha occ. eigenvalues -- -0.44282 -0.43523 -0.42401 -0.40564 -0.39341 Alpha occ. eigenvalues -- -0.35394 -0.32487 Alpha virt. eigenvalues -- 0.03028 0.03471 0.03747 0.04104 0.04968 Alpha virt. eigenvalues -- 0.05516 0.05707 0.06203 0.06323 0.07396 Alpha virt. eigenvalues -- 0.07874 0.08086 0.08685 0.09513 0.10415 Alpha virt. eigenvalues -- 0.11293 0.11537 0.11991 0.12097 0.12418 Alpha virt. eigenvalues -- 0.12836 0.13160 0.13664 0.14059 0.14144 Alpha virt. eigenvalues -- 0.14581 0.15218 0.15623 0.16143 0.16588 Alpha virt. eigenvalues -- 0.16986 0.17312 0.17833 0.18089 0.18865 Alpha virt. eigenvalues -- 0.19056 0.19372 0.20398 0.21134 0.21854 Alpha virt. eigenvalues -- 0.22051 0.22416 0.23270 0.23589 0.24183 Alpha virt. eigenvalues -- 0.24437 0.24675 0.25245 0.25703 0.25967 Alpha virt. eigenvalues -- 0.27492 0.27931 0.28070 0.28499 0.29107 Alpha virt. eigenvalues -- 0.29357 0.29477 0.30597 0.31259 0.31468 Alpha virt. eigenvalues -- 0.32208 0.32543 0.32739 0.33715 0.34082 Alpha virt. eigenvalues -- 0.34586 0.34905 0.35204 0.35561 0.36090 Alpha virt. eigenvalues -- 0.36808 0.37207 0.37515 0.37725 0.38027 Alpha virt. eigenvalues -- 0.38343 0.38645 0.39957 0.40111 0.40463 Alpha virt. eigenvalues -- 0.40853 0.41095 0.41567 0.41685 0.41845 Alpha virt. eigenvalues -- 0.42601 0.42743 0.43119 0.43432 0.43995 Alpha virt. eigenvalues -- 0.44492 0.44905 0.45384 0.45721 0.46448 Alpha virt. eigenvalues -- 0.46546 0.46804 0.47516 0.48374 0.48860 Alpha virt. eigenvalues -- 0.49401 0.50225 0.50336 0.50659 0.51565 Alpha virt. eigenvalues -- 0.52110 0.52509 0.53176 0.53726 0.53780 Alpha virt. eigenvalues -- 0.54182 0.54886 0.55990 0.56177 0.56786 Alpha virt. eigenvalues -- 0.57108 0.57652 0.58425 0.58579 0.59106 Alpha virt. eigenvalues -- 0.59815 0.60227 0.61111 0.61889 0.62276 Alpha virt. eigenvalues -- 0.63004 0.63369 0.64410 0.64897 0.65287 Alpha virt. eigenvalues -- 0.65794 0.66816 0.67179 0.67808 0.68378 Alpha virt. eigenvalues -- 0.69303 0.69657 0.70190 0.71485 0.72190 Alpha virt. eigenvalues -- 0.72817 0.73081 0.73624 0.74116 0.74656 Alpha virt. eigenvalues -- 0.75878 0.76390 0.77471 0.77747 0.78569 Alpha virt. eigenvalues -- 0.78712 0.79494 0.80320 0.80540 0.81995 Alpha virt. eigenvalues -- 0.82558 0.82795 0.83210 0.83865 0.84046 Alpha virt. eigenvalues -- 0.84693 0.84993 0.86114 0.86252 0.86928 Alpha virt. eigenvalues -- 0.87792 0.88132 0.88802 0.88934 0.89567 Alpha virt. eigenvalues -- 0.89975 0.90264 0.90907 0.91449 0.91818 Alpha virt. eigenvalues -- 0.93296 0.93787 0.93941 0.94697 0.95294 Alpha virt. eigenvalues -- 0.95579 0.96319 0.96915 0.97599 0.98472 Alpha virt. eigenvalues -- 0.98516 0.99133 0.99279 1.00578 1.01271 Alpha virt. eigenvalues -- 1.01634 1.02244 1.02675 1.02917 1.04053 Alpha virt. eigenvalues -- 1.04768 1.05748 1.06844 1.07200 1.07857 Alpha virt. eigenvalues -- 1.08491 1.09063 1.09862 1.10421 1.10783 Alpha virt. eigenvalues -- 1.11693 1.12047 1.13357 1.14060 1.14458 Alpha virt. eigenvalues -- 1.14935 1.15682 1.16310 1.16817 1.17210 Alpha virt. eigenvalues -- 1.18056 1.18214 1.18813 1.19589 1.20436 Alpha virt. eigenvalues -- 1.20905 1.21839 1.22955 1.23381 1.24319 Alpha virt. eigenvalues -- 1.24927 1.25530 1.25885 1.27467 1.28382 Alpha virt. eigenvalues -- 1.28573 1.29358 1.30083 1.31067 1.31983 Alpha virt. eigenvalues -- 1.32390 1.33848 1.33959 1.35184 1.35572 Alpha virt. eigenvalues -- 1.36101 1.37183 1.37368 1.38194 1.38736 Alpha virt. eigenvalues -- 1.39784 1.41010 1.42034 1.42107 1.43277 Alpha virt. eigenvalues -- 1.43572 1.44154 1.45003 1.45095 1.46213 Alpha virt. eigenvalues -- 1.47502 1.47699 1.48246 1.49496 1.49702 Alpha virt. eigenvalues -- 1.50714 1.51148 1.52072 1.52495 1.54337 Alpha virt. eigenvalues -- 1.54680 1.55178 1.56060 1.57192 1.57328 Alpha virt. eigenvalues -- 1.57583 1.58526 1.59171 1.59302 1.60138 Alpha virt. eigenvalues -- 1.60326 1.60860 1.62055 1.62218 1.63629 Alpha virt. eigenvalues -- 1.63880 1.64642 1.64988 1.65768 1.65999 Alpha virt. eigenvalues -- 1.66982 1.67341 1.68249 1.68776 1.69436 Alpha virt. eigenvalues -- 1.69760 1.70856 1.72010 1.72078 1.73304 Alpha virt. eigenvalues -- 1.74329 1.74970 1.75347 1.76023 1.76662 Alpha virt. eigenvalues -- 1.77314 1.77529 1.79190 1.79736 1.80126 Alpha virt. eigenvalues -- 1.81553 1.82677 1.83187 1.84197 1.84739 Alpha virt. eigenvalues -- 1.85914 1.86295 1.86573 1.87675 1.87781 Alpha virt. eigenvalues -- 1.88919 1.90683 1.91502 1.91900 1.93128 Alpha virt. eigenvalues -- 1.94254 1.94884 1.95894 1.96376 1.97213 Alpha virt. eigenvalues -- 1.99781 2.00078 2.00576 2.01040 2.02024 Alpha virt. eigenvalues -- 2.03427 2.04384 2.05165 2.06332 2.07003 Alpha virt. eigenvalues -- 2.08307 2.09346 2.09750 2.10829 2.11394 Alpha virt. eigenvalues -- 2.12819 2.12944 2.14243 2.15383 2.15918 Alpha virt. eigenvalues -- 2.16619 2.17057 2.17985 2.18618 2.19608 Alpha virt. eigenvalues -- 2.20243 2.21956 2.23429 2.24322 2.25251 Alpha virt. eigenvalues -- 2.25970 2.28278 2.28540 2.29852 2.30489 Alpha virt. eigenvalues -- 2.32663 2.34292 2.34468 2.35464 2.36905 Alpha virt. eigenvalues -- 2.37710 2.38854 2.39327 2.40720 2.43193 Alpha virt. eigenvalues -- 2.44063 2.45798 2.46682 2.48166 2.49736 Alpha virt. eigenvalues -- 2.50437 2.52808 2.55577 2.56980 2.57424 Alpha virt. eigenvalues -- 2.59687 2.60741 2.64110 2.65450 2.66873 Alpha virt. eigenvalues -- 2.68148 2.70083 2.70486 2.71502 2.73304 Alpha virt. eigenvalues -- 2.74277 2.77918 2.79838 2.82130 2.85013 Alpha virt. eigenvalues -- 2.85362 2.86439 2.89177 2.91164 2.95107 Alpha virt. eigenvalues -- 2.95850 2.97285 2.98207 2.99342 3.04185 Alpha virt. eigenvalues -- 3.05132 3.06593 3.07032 3.09469 3.10741 Alpha virt. eigenvalues -- 3.13451 3.15551 3.16586 3.17907 3.18909 Alpha virt. eigenvalues -- 3.23702 3.24985 3.25855 3.27327 3.28999 Alpha virt. eigenvalues -- 3.29901 3.32496 3.33591 3.34726 3.36574 Alpha virt. eigenvalues -- 3.37828 3.39181 3.40753 3.42879 3.44015 Alpha virt. eigenvalues -- 3.45487 3.46471 3.47316 3.48294 3.48431 Alpha virt. eigenvalues -- 3.49668 3.51243 3.52115 3.53327 3.54274 Alpha virt. eigenvalues -- 3.54720 3.56067 3.56604 3.57804 3.58846 Alpha virt. eigenvalues -- 3.59950 3.61032 3.61071 3.61960 3.63949 Alpha virt. eigenvalues -- 3.64859 3.67000 3.67993 3.68832 3.70356 Alpha virt. eigenvalues -- 3.71322 3.72375 3.73023 3.73717 3.74569 Alpha virt. eigenvalues -- 3.76503 3.76841 3.77585 3.79008 3.80684 Alpha virt. eigenvalues -- 3.81683 3.83141 3.83929 3.85526 3.86003 Alpha virt. eigenvalues -- 3.87627 3.88389 3.90750 3.91081 3.93226 Alpha virt. eigenvalues -- 3.93713 3.94369 3.95561 3.96223 3.96465 Alpha virt. eigenvalues -- 3.99614 4.00611 4.02035 4.02895 4.03323 Alpha virt. eigenvalues -- 4.04068 4.05693 4.06288 4.06686 4.07741 Alpha virt. eigenvalues -- 4.08597 4.09440 4.11146 4.11819 4.14274 Alpha virt. eigenvalues -- 4.15632 4.16190 4.17173 4.18104 4.19671 Alpha virt. eigenvalues -- 4.20524 4.22031 4.23795 4.25296 4.27598 Alpha virt. eigenvalues -- 4.28933 4.30783 4.32090 4.32338 4.33312 Alpha virt. eigenvalues -- 4.33470 4.34830 4.36523 4.37349 4.38417 Alpha virt. eigenvalues -- 4.40832 4.41842 4.43231 4.45602 4.46585 Alpha virt. eigenvalues -- 4.48631 4.49755 4.50545 4.51921 4.53338 Alpha virt. eigenvalues -- 4.54276 4.56472 4.58086 4.58851 4.59898 Alpha virt. eigenvalues -- 4.61611 4.63407 4.64454 4.65652 4.65890 Alpha virt. eigenvalues -- 4.67169 4.68543 4.69181 4.70999 4.71879 Alpha virt. eigenvalues -- 4.73091 4.73907 4.76103 4.76861 4.78011 Alpha virt. eigenvalues -- 4.80175 4.81260 4.83192 4.85034 4.87070 Alpha virt. eigenvalues -- 4.88789 4.91863 4.92253 4.94832 4.95759 Alpha virt. eigenvalues -- 4.98698 4.99067 5.01280 5.02178 5.03076 Alpha virt. eigenvalues -- 5.03437 5.04665 5.06182 5.06558 5.07674 Alpha virt. eigenvalues -- 5.08660 5.11459 5.12623 5.13777 5.14761 Alpha virt. eigenvalues -- 5.14939 5.17440 5.18990 5.19278 5.20652 Alpha virt. eigenvalues -- 5.22330 5.22700 5.24430 5.25799 5.27930 Alpha virt. eigenvalues -- 5.29273 5.30648 5.33693 5.35621 5.36527 Alpha virt. eigenvalues -- 5.39720 5.41157 5.42067 5.43397 5.46037 Alpha virt. eigenvalues -- 5.48610 5.49377 5.51426 5.52835 5.53275 Alpha virt. eigenvalues -- 5.56651 5.58181 5.59929 5.61662 5.63881 Alpha virt. eigenvalues -- 5.64009 5.68108 5.70391 5.77614 5.79895 Alpha virt. eigenvalues -- 5.83389 5.84862 5.86276 5.88905 5.92952 Alpha virt. eigenvalues -- 5.94879 5.96818 5.98231 6.00851 6.01160 Alpha virt. eigenvalues -- 6.06704 6.08558 6.11738 6.13469 6.14009 Alpha virt. eigenvalues -- 6.16129 6.19522 6.26674 6.32264 6.40194 Alpha virt. eigenvalues -- 6.44259 6.45478 6.48691 6.55941 6.56863 Alpha virt. eigenvalues -- 6.57695 6.59214 6.62736 6.63642 6.65643 Alpha virt. eigenvalues -- 6.69662 6.73432 6.75486 6.76987 6.78784 Alpha virt. eigenvalues -- 6.79759 6.83635 6.84379 6.90726 6.91012 Alpha virt. eigenvalues -- 6.93669 6.95895 7.00091 7.03652 7.08000 Alpha virt. eigenvalues -- 7.11116 7.11794 7.17418 7.20433 7.22639 Alpha virt. eigenvalues -- 7.26323 7.38634 7.47619 7.52109 7.56216 Alpha virt. eigenvalues -- 7.65646 7.71150 7.73757 7.83809 7.98594 Alpha virt. eigenvalues -- 8.25985 8.38935 15.12557 15.58793 15.91401 Alpha virt. eigenvalues -- 17.30842 17.94763 18.06355 18.88585 19.53815 Alpha virt. eigenvalues -- 19.68460 Beta occ. eigenvalues -- -19.33849 -19.32472 -19.24572 -10.36130 -10.34439 Beta occ. eigenvalues -- -10.29518 -10.28847 -10.27383 -10.27207 -1.25733 Beta occ. eigenvalues -- -1.08057 -1.03843 -0.88353 -0.85998 -0.80554 Beta occ. eigenvalues -- -0.78991 -0.69879 -0.63014 -0.62883 -0.60698 Beta occ. eigenvalues -- -0.57357 -0.55219 -0.53187 -0.52229 -0.51622 Beta occ. eigenvalues -- -0.49522 -0.48849 -0.48147 -0.45355 -0.44901 Beta occ. eigenvalues -- -0.43369 -0.41997 -0.41381 -0.40312 -0.36491 Beta occ. eigenvalues -- -0.33960 Beta virt. eigenvalues -- -0.05289 0.03125 0.03515 0.03812 0.04163 Beta virt. eigenvalues -- 0.05032 0.05553 0.05784 0.06228 0.06369 Beta virt. eigenvalues -- 0.07416 0.07936 0.08142 0.08735 0.09699 Beta virt. eigenvalues -- 0.10555 0.11377 0.11580 0.12039 0.12143 Beta virt. eigenvalues -- 0.12501 0.12876 0.13224 0.13714 0.14134 Beta virt. eigenvalues -- 0.14213 0.14667 0.15252 0.15666 0.16246 Beta virt. eigenvalues -- 0.16642 0.17061 0.17369 0.17868 0.18184 Beta virt. eigenvalues -- 0.18937 0.19142 0.19486 0.20555 0.21228 Beta virt. eigenvalues -- 0.21914 0.22174 0.22560 0.23343 0.23688 Beta virt. eigenvalues -- 0.24291 0.24643 0.24834 0.25319 0.25792 Beta virt. eigenvalues -- 0.26173 0.27561 0.28040 0.28311 0.28617 Beta virt. eigenvalues -- 0.29451 0.29554 0.29653 0.30714 0.31327 Beta virt. eigenvalues -- 0.31612 0.32296 0.32686 0.32866 0.33787 Beta virt. eigenvalues -- 0.34171 0.34676 0.35052 0.35480 0.35752 Beta virt. eigenvalues -- 0.36137 0.36870 0.37271 0.37669 0.37857 Beta virt. eigenvalues -- 0.38105 0.38437 0.38767 0.40000 0.40170 Beta virt. eigenvalues -- 0.40586 0.40927 0.41241 0.41707 0.41744 Beta virt. eigenvalues -- 0.41981 0.42720 0.42827 0.43218 0.43731 Beta virt. eigenvalues -- 0.44253 0.44569 0.45059 0.45427 0.45762 Beta virt. eigenvalues -- 0.46620 0.46736 0.46914 0.47645 0.48562 Beta virt. eigenvalues -- 0.49153 0.49484 0.50299 0.50412 0.50710 Beta virt. eigenvalues -- 0.51639 0.52178 0.52563 0.53286 0.53803 Beta virt. eigenvalues -- 0.53936 0.54262 0.54972 0.56145 0.56272 Beta virt. eigenvalues -- 0.56860 0.57210 0.57753 0.58514 0.58755 Beta virt. eigenvalues -- 0.59238 0.59968 0.60317 0.61134 0.62001 Beta virt. eigenvalues -- 0.62426 0.63070 0.63437 0.64567 0.65010 Beta virt. eigenvalues -- 0.65333 0.65907 0.66905 0.67368 0.67937 Beta virt. eigenvalues -- 0.68425 0.69428 0.69949 0.70267 0.71609 Beta virt. eigenvalues -- 0.72284 0.72871 0.73194 0.73713 0.74198 Beta virt. eigenvalues -- 0.74728 0.75928 0.76477 0.77534 0.77889 Beta virt. eigenvalues -- 0.78646 0.78802 0.79554 0.80362 0.80597 Beta virt. eigenvalues -- 0.82054 0.82603 0.82860 0.83269 0.83972 Beta virt. eigenvalues -- 0.84132 0.84781 0.85100 0.86180 0.86331 Beta virt. eigenvalues -- 0.86991 0.87824 0.88173 0.88855 0.89015 Beta virt. eigenvalues -- 0.89671 0.90067 0.90328 0.90927 0.91531 Beta virt. eigenvalues -- 0.91898 0.93355 0.93837 0.94011 0.94760 Beta virt. eigenvalues -- 0.95347 0.95678 0.96393 0.97117 0.97685 Beta virt. eigenvalues -- 0.98633 0.98671 0.99181 0.99377 1.00663 Beta virt. eigenvalues -- 1.01326 1.01761 1.02302 1.02724 1.03052 Beta virt. eigenvalues -- 1.04086 1.04835 1.05819 1.06881 1.07317 Beta virt. eigenvalues -- 1.07938 1.08520 1.09153 1.09896 1.10447 Beta virt. eigenvalues -- 1.10831 1.11782 1.12144 1.13420 1.14139 Beta virt. eigenvalues -- 1.14525 1.14954 1.15834 1.16407 1.16989 Beta virt. eigenvalues -- 1.17285 1.18104 1.18277 1.18870 1.19635 Beta virt. eigenvalues -- 1.20536 1.20985 1.21900 1.23054 1.23454 Beta virt. eigenvalues -- 1.24379 1.24992 1.25603 1.26081 1.27540 Beta virt. eigenvalues -- 1.28451 1.28680 1.29437 1.30231 1.31198 Beta virt. eigenvalues -- 1.32060 1.32459 1.33911 1.34101 1.35304 Beta virt. eigenvalues -- 1.35629 1.36197 1.37260 1.37514 1.38248 Beta virt. eigenvalues -- 1.38790 1.39845 1.41139 1.42099 1.42202 Beta virt. eigenvalues -- 1.43347 1.43673 1.44218 1.45098 1.45160 Beta virt. eigenvalues -- 1.46317 1.47534 1.47801 1.48342 1.49733 Beta virt. eigenvalues -- 1.49805 1.50801 1.51236 1.52191 1.52587 Beta virt. eigenvalues -- 1.54418 1.54777 1.55251 1.56088 1.57290 Beta virt. eigenvalues -- 1.57430 1.57639 1.58646 1.59248 1.59366 Beta virt. eigenvalues -- 1.60258 1.60385 1.60990 1.62163 1.62290 Beta virt. eigenvalues -- 1.63832 1.63936 1.64707 1.65059 1.65831 Beta virt. eigenvalues -- 1.66124 1.67054 1.67487 1.68306 1.68915 Beta virt. eigenvalues -- 1.69499 1.69813 1.70948 1.72153 1.72243 Beta virt. eigenvalues -- 1.73369 1.74510 1.75072 1.75425 1.76158 Beta virt. eigenvalues -- 1.76773 1.77430 1.77629 1.79306 1.79832 Beta virt. eigenvalues -- 1.80332 1.81734 1.82824 1.83305 1.84307 Beta virt. eigenvalues -- 1.84854 1.85998 1.86464 1.86648 1.87815 Beta virt. eigenvalues -- 1.88091 1.89034 1.90802 1.91695 1.92181 Beta virt. eigenvalues -- 1.93294 1.94472 1.94973 1.96043 1.96518 Beta virt. eigenvalues -- 1.97406 2.00047 2.00251 2.00727 2.01123 Beta virt. eigenvalues -- 2.02260 2.03654 2.04453 2.05314 2.06423 Beta virt. eigenvalues -- 2.07133 2.08431 2.09688 2.09954 2.11003 Beta virt. eigenvalues -- 2.11653 2.12953 2.13157 2.14399 2.15479 Beta virt. eigenvalues -- 2.16045 2.16747 2.17141 2.18101 2.18778 Beta virt. eigenvalues -- 2.19725 2.20380 2.22061 2.23586 2.24480 Beta virt. eigenvalues -- 2.25339 2.26157 2.28477 2.28704 2.30024 Beta virt. eigenvalues -- 2.30583 2.32825 2.34440 2.34641 2.35578 Beta virt. eigenvalues -- 2.37082 2.37879 2.39124 2.39519 2.40874 Beta virt. eigenvalues -- 2.43311 2.44417 2.45976 2.46835 2.48505 Beta virt. eigenvalues -- 2.50025 2.50743 2.53039 2.55818 2.57386 Beta virt. eigenvalues -- 2.57706 2.60209 2.61127 2.64297 2.65883 Beta virt. eigenvalues -- 2.66989 2.68413 2.70451 2.70713 2.71981 Beta virt. eigenvalues -- 2.73763 2.74729 2.78236 2.80238 2.82415 Beta virt. eigenvalues -- 2.85658 2.85804 2.86932 2.89554 2.91490 Beta virt. eigenvalues -- 2.95368 2.96165 2.97619 2.98854 2.99850 Beta virt. eigenvalues -- 3.04448 3.05592 3.06884 3.07449 3.09867 Beta virt. eigenvalues -- 3.11110 3.13759 3.15802 3.16768 3.18118 Beta virt. eigenvalues -- 3.19397 3.24067 3.25228 3.26131 3.27591 Beta virt. eigenvalues -- 3.29285 3.30100 3.32659 3.33754 3.34915 Beta virt. eigenvalues -- 3.36691 3.38057 3.39376 3.41009 3.43025 Beta virt. eigenvalues -- 3.44202 3.45641 3.46749 3.47469 3.48594 Beta virt. eigenvalues -- 3.48761 3.49879 3.51369 3.52246 3.53423 Beta virt. eigenvalues -- 3.54528 3.54885 3.56207 3.56698 3.58005 Beta virt. eigenvalues -- 3.58982 3.60125 3.61202 3.61250 3.62150 Beta virt. eigenvalues -- 3.64308 3.65015 3.67133 3.68154 3.68981 Beta virt. eigenvalues -- 3.70590 3.71579 3.72583 3.73278 3.73962 Beta virt. eigenvalues -- 3.74683 3.76709 3.76959 3.77787 3.79164 Beta virt. eigenvalues -- 3.80878 3.81895 3.83385 3.84070 3.85841 Beta virt. eigenvalues -- 3.86201 3.87876 3.88692 3.90980 3.91218 Beta virt. eigenvalues -- 3.93537 3.93918 3.94708 3.95638 3.96451 Beta virt. eigenvalues -- 3.96655 3.99881 4.00817 4.02237 4.03121 Beta virt. eigenvalues -- 4.03713 4.04202 4.05870 4.06731 4.06890 Beta virt. eigenvalues -- 4.07923 4.08737 4.09834 4.11343 4.11951 Beta virt. eigenvalues -- 4.14502 4.15779 4.16388 4.17376 4.18403 Beta virt. eigenvalues -- 4.19838 4.20763 4.22262 4.24007 4.25555 Beta virt. eigenvalues -- 4.27778 4.29212 4.31067 4.32333 4.32587 Beta virt. eigenvalues -- 4.33567 4.33908 4.35136 4.36742 4.37839 Beta virt. eigenvalues -- 4.38536 4.41178 4.42293 4.43475 4.45769 Beta virt. eigenvalues -- 4.46781 4.48801 4.49934 4.50639 4.52078 Beta virt. eigenvalues -- 4.53454 4.54401 4.56753 4.58194 4.59083 Beta virt. eigenvalues -- 4.60109 4.61679 4.63558 4.64643 4.65893 Beta virt. eigenvalues -- 4.66079 4.67462 4.68653 4.69352 4.71216 Beta virt. eigenvalues -- 4.72100 4.73221 4.73968 4.76388 4.76970 Beta virt. eigenvalues -- 4.78116 4.80257 4.81503 4.83301 4.85319 Beta virt. eigenvalues -- 4.87249 4.88897 4.92087 4.92422 4.95024 Beta virt. eigenvalues -- 4.95895 4.98946 4.99295 5.01468 5.02306 Beta virt. eigenvalues -- 5.03413 5.03651 5.04873 5.06348 5.06798 Beta virt. eigenvalues -- 5.07813 5.08761 5.11926 5.12727 5.13900 Beta virt. eigenvalues -- 5.14990 5.15071 5.17625 5.19106 5.19401 Beta virt. eigenvalues -- 5.20770 5.22433 5.22836 5.24543 5.25933 Beta virt. eigenvalues -- 5.28069 5.29505 5.30851 5.33849 5.35780 Beta virt. eigenvalues -- 5.36731 5.39868 5.41254 5.42117 5.43479 Beta virt. eigenvalues -- 5.46138 5.48700 5.49586 5.51643 5.52964 Beta virt. eigenvalues -- 5.53417 5.56754 5.58278 5.59987 5.61843 Beta virt. eigenvalues -- 5.64027 5.64211 5.68314 5.70750 5.77731 Beta virt. eigenvalues -- 5.80413 5.83491 5.84939 5.86399 5.88993 Beta virt. eigenvalues -- 5.93071 5.94973 5.97267 5.98379 6.01197 Beta virt. eigenvalues -- 6.01816 6.07260 6.08913 6.12319 6.13936 Beta virt. eigenvalues -- 6.14162 6.16390 6.19961 6.26931 6.32459 Beta virt. eigenvalues -- 6.40983 6.44514 6.45898 6.48800 6.56086 Beta virt. eigenvalues -- 6.57026 6.57843 6.59619 6.62918 6.64003 Beta virt. eigenvalues -- 6.65940 6.70053 6.74359 6.77069 6.78965 Beta virt. eigenvalues -- 6.79519 6.80280 6.85742 6.86049 6.91166 Beta virt. eigenvalues -- 6.91767 6.94630 6.96690 7.00419 7.04040 Beta virt. eigenvalues -- 7.08349 7.12247 7.15340 7.19114 7.21627 Beta virt. eigenvalues -- 7.24979 7.28462 7.39170 7.48202 7.54783 Beta virt. eigenvalues -- 7.57855 7.66087 7.73564 7.75662 7.84109 Beta virt. eigenvalues -- 8.03677 8.26157 8.39121 15.13058 15.59282 Beta virt. eigenvalues -- 15.92471 17.31183 17.94819 18.06442 18.88779 Beta virt. eigenvalues -- 19.53888 19.68744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.737301 0.403974 0.348066 0.500808 -0.321033 -0.057296 2 H 0.403974 0.367273 -0.038896 0.023978 0.023236 -0.001042 3 H 0.348066 -0.038896 0.478753 -0.039071 -0.129438 -0.061624 4 H 0.500808 0.023978 -0.039071 0.366579 -0.060925 0.015948 5 C -0.321033 0.023236 -0.129438 -0.060925 5.856929 -0.176948 6 C -0.057296 -0.001042 -0.061624 0.015948 -0.176948 6.577061 7 H 0.031800 0.002735 0.000948 0.003227 -0.007726 0.499250 8 H -0.014702 0.001380 0.000028 -0.000584 0.036813 0.201539 9 C -0.071553 0.004011 -0.025720 0.002403 0.076542 -0.504052 10 H -0.010285 -0.000993 0.000299 0.000593 0.022622 -0.064516 11 C -0.036282 -0.005828 0.003890 -0.002124 -0.053382 0.085313 12 H -0.001294 0.001019 -0.009821 0.001694 0.014872 -0.020996 13 H -0.001430 -0.001609 -0.000906 -0.000080 -0.007007 -0.012880 14 H -0.006706 -0.000603 -0.003572 -0.000670 0.000526 0.003910 15 C -0.131807 -0.036275 0.028085 -0.045296 -0.689913 0.088370 16 H -0.003343 0.000749 0.000995 -0.002719 -0.073516 -0.036677 17 H 0.000556 -0.004271 0.002660 -0.000115 -0.040292 -0.008942 18 H -0.033607 -0.003936 0.001169 -0.009533 -0.030889 -0.003265 19 O 0.139794 -0.001448 0.050044 -0.003932 -0.607747 0.069566 20 O 0.012597 0.001143 -0.000150 0.000497 0.065976 0.019279 21 O -0.001482 -0.000235 0.000320 -0.000051 0.006748 0.021092 22 H 0.000998 -0.000019 0.000633 0.000009 -0.001458 -0.008425 7 8 9 10 11 12 1 C 0.031800 -0.014702 -0.071553 -0.010285 -0.036282 -0.001294 2 H 0.002735 0.001380 0.004011 -0.000993 -0.005828 0.001019 3 H 0.000948 0.000028 -0.025720 0.000299 0.003890 -0.009821 4 H 0.003227 -0.000584 0.002403 0.000593 -0.002124 0.001694 5 C -0.007726 0.036813 0.076542 0.022622 -0.053382 0.014872 6 C 0.499250 0.201539 -0.504052 -0.064516 0.085313 -0.020996 7 H 0.505747 -0.064914 -0.114273 -0.022878 0.021733 0.002186 8 H -0.064914 0.449292 0.071844 0.016974 -0.060638 -0.003054 9 C -0.114273 0.071844 6.908184 0.237138 -0.438041 0.090747 10 H -0.022878 0.016974 0.237138 0.694277 -0.163214 -0.025701 11 C 0.021733 -0.060638 -0.438041 -0.163214 6.444961 0.203893 12 H 0.002186 -0.003054 0.090747 -0.025701 0.203893 0.426443 13 H -0.000990 -0.012901 -0.022790 0.004673 0.448435 -0.035567 14 H -0.003205 -0.000928 -0.076236 -0.032481 0.512913 -0.037934 15 C -0.048789 0.011425 -0.076592 -0.037804 0.009056 -0.007194 16 H -0.025391 0.006306 0.008041 -0.006961 -0.003203 -0.000564 17 H -0.003677 -0.000697 0.006988 -0.001761 0.002641 -0.000134 18 H -0.001135 0.000513 0.002260 -0.001621 0.000480 -0.000288 19 O -0.008890 0.005899 -0.156265 0.056085 0.019644 0.009491 20 O 0.072405 -0.023714 -0.489089 0.008499 0.062995 -0.006809 21 O -0.017079 0.006820 -0.208244 -0.009289 0.035704 0.004997 22 H -0.001397 0.000790 0.005949 0.033236 -0.013283 -0.003351 13 14 15 16 17 18 1 C -0.001430 -0.006706 -0.131807 -0.003343 0.000556 -0.033607 2 H -0.001609 -0.000603 -0.036275 0.000749 -0.004271 -0.003936 3 H -0.000906 -0.003572 0.028085 0.000995 0.002660 0.001169 4 H -0.000080 -0.000670 -0.045296 -0.002719 -0.000115 -0.009533 5 C -0.007007 0.000526 -0.689913 -0.073516 -0.040292 -0.030889 6 C -0.012880 0.003910 0.088370 -0.036677 -0.008942 -0.003265 7 H -0.000990 -0.003205 -0.048789 -0.025391 -0.003677 -0.001135 8 H -0.012901 -0.000928 0.011425 0.006306 -0.000697 0.000513 9 C -0.022790 -0.076236 -0.076592 0.008041 0.006988 0.002260 10 H 0.004673 -0.032481 -0.037804 -0.006961 -0.001761 -0.001621 11 C 0.448435 0.512913 0.009056 -0.003203 0.002641 0.000480 12 H -0.035567 -0.037934 -0.007194 -0.000564 -0.000134 -0.000288 13 H 0.407603 0.021559 -0.000411 -0.000395 0.000240 0.000020 14 H 0.021559 0.389913 0.004711 0.000270 0.000260 0.000319 15 C -0.000411 0.004711 7.123175 0.449458 0.386015 0.459757 16 H -0.000395 0.000270 0.449458 0.371316 -0.003851 0.006896 17 H 0.000240 0.000260 0.386015 -0.003851 0.368602 0.000634 18 H 0.000020 0.000319 0.459757 0.006896 0.000634 0.352614 19 O 0.000049 -0.006588 0.009424 0.032088 -0.000998 -0.001616 20 O -0.000528 0.008215 -0.009757 0.000039 -0.002006 -0.000887 21 O -0.012950 -0.003399 0.002898 0.000029 0.000212 0.000063 22 H 0.001308 -0.001291 0.000095 0.000113 -0.000002 -0.000053 19 20 21 22 1 C 0.139794 0.012597 -0.001482 0.000998 2 H -0.001448 0.001143 -0.000235 -0.000019 3 H 0.050044 -0.000150 0.000320 0.000633 4 H -0.003932 0.000497 -0.000051 0.000009 5 C -0.607747 0.065976 0.006748 -0.001458 6 C 0.069566 0.019279 0.021092 -0.008425 7 H -0.008890 0.072405 -0.017079 -0.001397 8 H 0.005899 -0.023714 0.006820 0.000790 9 C -0.156265 -0.489089 -0.208244 0.005949 10 H 0.056085 0.008499 -0.009289 0.033236 11 C 0.019644 0.062995 0.035704 -0.013283 12 H 0.009491 -0.006809 0.004997 -0.003351 13 H 0.000049 -0.000528 -0.012950 0.001308 14 H -0.006588 0.008215 -0.003399 -0.001291 15 C 0.009424 -0.009757 0.002898 0.000095 16 H 0.032088 0.000039 0.000029 0.000113 17 H -0.000998 -0.002006 0.000212 -0.000002 18 H -0.001616 -0.000887 0.000063 -0.000053 19 O 9.387280 -0.007097 0.010758 0.000376 20 O -0.007097 8.916887 -0.152926 0.024514 21 O 0.010758 -0.152926 8.440456 0.189921 22 H 0.000376 0.024514 0.189921 0.611261 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001894 -0.004086 -0.002075 0.003406 -0.005095 0.006343 2 H -0.004086 0.004046 -0.001626 -0.000785 0.002054 -0.000076 3 H -0.002075 -0.001626 0.002399 0.002045 -0.001292 -0.002121 4 H 0.003406 -0.000785 0.002045 0.000486 -0.005542 0.000338 5 C -0.005095 0.002054 -0.001292 -0.005542 0.026857 -0.048229 6 C 0.006343 -0.000076 -0.002121 0.000338 -0.048229 0.104435 7 H 0.001094 0.000093 -0.000320 0.000259 -0.019778 0.023797 8 H -0.001539 0.000128 0.000906 -0.000128 0.022833 -0.033002 9 C -0.013036 0.000776 0.001324 -0.000697 0.076451 -0.140766 10 H 0.002895 -0.000131 0.000224 0.000243 -0.014691 0.018767 11 C 0.001859 -0.000245 0.000438 0.000090 -0.006160 0.011662 12 H -0.000399 0.000119 -0.001197 -0.000079 0.001399 0.001414 13 H -0.000370 -0.000072 -0.000169 0.000006 -0.000849 -0.000052 14 H 0.000841 0.000055 0.000150 0.000021 -0.001657 0.000452 15 C 0.011793 -0.000514 0.001757 -0.001736 0.005845 -0.007675 16 H -0.000464 -0.000043 0.000473 -0.000346 -0.001344 -0.009136 17 H 0.001774 -0.000392 -0.000347 0.000304 0.002002 0.006395 18 H -0.000725 0.000154 0.000389 -0.000230 -0.002761 -0.003262 19 O -0.010782 -0.000039 -0.001311 0.003077 -0.072460 0.053641 20 O 0.000282 -0.000052 0.000014 0.000053 -0.005888 0.014811 21 O 0.000585 0.000063 -0.000173 0.000032 -0.002066 0.004605 22 H -0.000113 -0.000013 0.000055 -0.000012 0.000310 -0.000973 7 8 9 10 11 12 1 C 0.001094 -0.001539 -0.013036 0.002895 0.001859 -0.000399 2 H 0.000093 0.000128 0.000776 -0.000131 -0.000245 0.000119 3 H -0.000320 0.000906 0.001324 0.000224 0.000438 -0.001197 4 H 0.000259 -0.000128 -0.000697 0.000243 0.000090 -0.000079 5 C -0.019778 0.022833 0.076451 -0.014691 -0.006160 0.001399 6 C 0.023797 -0.033002 -0.140766 0.018767 0.011662 0.001414 7 H 0.008599 -0.009545 -0.019378 0.004902 0.002026 0.000006 8 H -0.009545 0.017185 0.021843 -0.003699 -0.001005 -0.000086 9 C -0.019378 0.021843 0.787681 -0.054433 -0.045910 -0.006774 10 H 0.004902 -0.003699 -0.054433 -0.083922 0.012977 0.002100 11 C 0.002026 -0.001005 -0.045910 0.012977 0.014470 -0.000849 12 H 0.000006 -0.000086 -0.006774 0.002100 -0.000849 0.000620 13 H 0.000028 0.000669 0.003093 -0.000990 0.004634 0.000034 14 H 0.000233 -0.000576 -0.006700 0.001462 0.001251 0.001942 15 C 0.002807 -0.003831 -0.005393 0.001664 0.000464 0.000268 16 H -0.002023 0.001238 0.006816 -0.000111 -0.000561 -0.000081 17 H 0.001894 -0.001794 -0.005192 0.000238 0.000485 0.000087 18 H -0.000773 0.000645 0.003266 -0.000077 -0.000318 -0.000066 19 O 0.007023 -0.007313 -0.140313 -0.011263 0.009860 0.001001 20 O 0.000649 -0.000703 -0.055999 0.012996 -0.000399 -0.000168 21 O 0.001148 -0.001216 -0.024197 0.001858 0.005769 0.000858 22 H -0.000159 0.000138 0.008705 -0.000317 -0.001938 -0.000219 13 14 15 16 17 18 1 C -0.000370 0.000841 0.011793 -0.000464 0.001774 -0.000725 2 H -0.000072 0.000055 -0.000514 -0.000043 -0.000392 0.000154 3 H -0.000169 0.000150 0.001757 0.000473 -0.000347 0.000389 4 H 0.000006 0.000021 -0.001736 -0.000346 0.000304 -0.000230 5 C -0.000849 -0.001657 0.005845 -0.001344 0.002002 -0.002761 6 C -0.000052 0.000452 -0.007675 -0.009136 0.006395 -0.003262 7 H 0.000028 0.000233 0.002807 -0.002023 0.001894 -0.000773 8 H 0.000669 -0.000576 -0.003831 0.001238 -0.001794 0.000645 9 C 0.003093 -0.006700 -0.005393 0.006816 -0.005192 0.003266 10 H -0.000990 0.001462 0.001664 -0.000111 0.000238 -0.000077 11 C 0.004634 0.001251 0.000464 -0.000561 0.000485 -0.000318 12 H 0.000034 0.001942 0.000268 -0.000081 0.000087 -0.000066 13 H 0.010001 -0.001506 -0.000008 -0.000006 -0.000007 0.000002 14 H -0.001506 0.004835 -0.000008 -0.000007 0.000015 -0.000020 15 C -0.000008 -0.000008 0.022357 0.001578 -0.000514 0.001606 16 H -0.000006 -0.000007 0.001578 0.005105 -0.003828 0.002587 17 H -0.000007 0.000015 -0.000514 -0.003828 0.004877 -0.001884 18 H 0.000002 -0.000020 0.001606 0.002587 -0.001884 0.001251 19 O 0.000388 0.001808 -0.012693 0.002054 -0.003283 0.003685 20 O 0.000108 -0.001582 0.000548 -0.000712 0.000341 -0.000213 21 O -0.000528 0.001593 0.000006 -0.000118 0.000068 -0.000059 22 H -0.000014 -0.000142 -0.000023 0.000009 -0.000011 0.000016 19 20 21 22 1 C -0.010782 0.000282 0.000585 -0.000113 2 H -0.000039 -0.000052 0.000063 -0.000013 3 H -0.001311 0.000014 -0.000173 0.000055 4 H 0.003077 0.000053 0.000032 -0.000012 5 C -0.072460 -0.005888 -0.002066 0.000310 6 C 0.053641 0.014811 0.004605 -0.000973 7 H 0.007023 0.000649 0.001148 -0.000159 8 H -0.007313 -0.000703 -0.001216 0.000138 9 C -0.140313 -0.055999 -0.024197 0.008705 10 H -0.011263 0.012996 0.001858 -0.000317 11 C 0.009860 -0.000399 0.005769 -0.001938 12 H 0.001001 -0.000168 0.000858 -0.000219 13 H 0.000388 0.000108 -0.000528 -0.000014 14 H 0.001808 -0.001582 0.001593 -0.000142 15 C -0.012693 0.000548 0.000006 -0.000023 16 H 0.002054 -0.000712 -0.000118 0.000009 17 H -0.003283 0.000341 0.000068 -0.000011 18 H 0.003685 -0.000213 -0.000059 0.000016 19 O 0.807862 0.007697 0.003922 -0.001364 20 O 0.007697 0.123169 -0.009827 0.000213 21 O 0.003922 -0.009827 0.014491 -0.003455 22 H -0.001364 0.000213 -0.003455 0.003259 Mulliken charges and spin densities: 1 2 1 C -1.485074 -0.009705 2 H 0.265658 -0.000587 3 H 0.393307 -0.000457 4 H 0.249363 0.000803 5 C 2.096012 -0.050061 6 C -0.624666 0.001369 7 H 0.180314 0.002582 8 H 0.372511 0.001145 9 C 0.768746 0.391167 10 H 0.303108 -0.109308 11 C -1.075664 0.008602 12 H 0.397366 -0.000070 13 H 0.226558 0.014392 14 H 0.231017 0.002460 15 C -1.488629 0.018300 16 H 0.280319 0.001080 17 H 0.297937 0.001228 18 H 0.262106 0.003213 19 O -0.995918 0.641197 20 O -0.500082 0.085340 21 O -0.314363 -0.006642 22 H 0.160074 0.003951 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.576746 -0.009945 5 C 2.096012 -0.050061 6 C -0.071840 0.005097 9 C 1.071855 0.281859 11 C -0.220724 0.025384 15 C -0.648267 0.023821 19 O -0.995918 0.641197 20 O -0.500082 0.085340 21 O -0.154289 -0.002691 Electronic spatial extent (au): = 1450.3786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2324 Y= 0.5896 Z= -0.8437 Tot= 1.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8120 YY= -53.6956 ZZ= -57.8453 XY= -1.3560 XZ= 5.7160 YZ= -1.5243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6943 YY= 2.4220 ZZ= -1.7277 XY= -1.3560 XZ= 5.7160 YZ= -1.5243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9338 YYY= -10.3713 ZZZ= -1.2205 XYY= 14.5157 XXY= -8.4183 XXZ= 13.0621 XZZ= 11.6956 YZZ= -2.1311 YYZ= 3.9508 XYZ= -7.9869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.0449 YYYY= -401.3012 ZZZZ= -216.7870 XXXY= -29.0943 XXXZ= 25.6384 YYYX= -22.5147 YYYZ= -5.3666 ZZZX= 11.5967 ZZZY= -5.7689 XXYY= -257.8941 XXZZ= -225.7748 YYZZ= -99.5101 XXYZ= -23.0907 YYXZ= 10.7264 ZZXY= -11.5557 N-N= 5.058184148739D+02 E-N=-2.091946351231D+03 KE= 4.592913428820D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00187 -2.10470 -0.75101 -0.70205 2 H(1) -0.00030 -1.35005 -0.48173 -0.45033 3 H(1) -0.00012 -0.53836 -0.19210 -0.17958 4 H(1) -0.00009 -0.40237 -0.14358 -0.13422 5 C(13) -0.00692 -7.77607 -2.77470 -2.59382 6 C(13) -0.00632 -7.10811 -2.53635 -2.37101 7 H(1) -0.00021 -0.95927 -0.34229 -0.31998 8 H(1) 0.00002 0.09765 0.03484 0.03257 9 C(13) 0.07809 87.78365 31.32339 29.28147 10 H(1) -0.00526 -23.51563 -8.39096 -7.84397 11 C(13) 0.00849 9.54817 3.40702 3.18493 12 H(1) -0.00004 -0.19407 -0.06925 -0.06473 13 H(1) 0.01010 45.16364 16.11551 15.06497 14 H(1) 0.00179 8.02283 2.86274 2.67613 15 C(13) 0.01586 17.82845 6.36163 5.94693 16 H(1) -0.00031 -1.37190 -0.48953 -0.45762 17 H(1) 0.00193 8.64913 3.08623 2.88504 18 H(1) -0.00005 -0.21152 -0.07548 -0.07056 19 O(17) 0.05769 -34.97392 -12.47956 -11.66604 20 O(17) 0.01426 -8.64593 -3.08508 -2.88397 21 O(17) 0.01845 -11.18443 -3.99088 -3.73072 22 H(1) 0.00097 4.32103 1.54185 1.44134 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000787 0.001877 -0.002663 2 Atom 0.000999 -0.000282 -0.000717 3 Atom -0.001646 0.006141 -0.004496 4 Atom 0.004006 0.000791 -0.004798 5 Atom 0.000326 -0.014157 0.013831 6 Atom 0.023369 -0.024138 0.000769 7 Atom -0.002264 -0.003054 0.005318 8 Atom -0.000221 -0.005259 0.005480 9 Atom -0.174874 -0.191885 0.366759 10 Atom 0.067632 -0.085735 0.018102 11 Atom -0.013658 0.030188 -0.016530 12 Atom -0.005282 0.011206 -0.005924 13 Atom -0.003672 0.002513 0.001159 14 Atom 0.002864 0.001476 -0.004340 15 Atom 0.003288 -0.002396 -0.000893 16 Atom -0.002322 0.003206 -0.000884 17 Atom 0.000709 -0.002843 0.002134 18 Atom 0.008791 -0.004965 -0.003826 19 Atom 1.761317 -0.822936 -0.938381 20 Atom 0.017990 -0.169375 0.151385 21 Atom -0.023921 -0.005509 0.029430 22 Atom 0.003903 -0.002022 -0.001880 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006397 0.003461 -0.005773 2 Atom -0.002749 0.002366 -0.002513 3 Atom -0.005024 0.000193 -0.003199 4 Atom -0.006887 0.000914 -0.001122 5 Atom -0.001623 0.019282 -0.004187 6 Atom 0.003535 -0.013762 -0.005007 7 Atom 0.003100 0.001866 0.006686 8 Atom -0.000697 0.004104 -0.005480 9 Atom 0.067044 -0.200496 -0.193964 10 Atom 0.054914 -0.107368 -0.042658 11 Atom 0.020795 -0.006040 -0.016799 12 Atom -0.000389 -0.002142 -0.000331 13 Atom 0.003920 -0.003948 -0.002976 14 Atom 0.009089 0.003078 0.003212 15 Atom 0.016562 0.016605 0.014599 16 Atom 0.004430 0.003603 0.006320 17 Atom 0.001067 0.004430 0.000150 18 Atom 0.005414 0.002690 0.000801 19 Atom 1.138867 -0.978888 -0.370138 20 Atom 0.142518 -0.302077 -0.168363 21 Atom -0.006665 0.008589 -0.004811 22 Atom -0.004546 0.003320 -0.001674 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -0.907 -0.324 -0.303 0.2126 0.6470 0.7322 1 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.7862 0.3318 -0.5214 Bcc 0.0110 1.472 0.525 0.491 -0.5803 0.6865 -0.4381 Baa -0.0030 -1.617 -0.577 -0.539 0.0797 0.7148 0.6947 2 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.7506 0.4156 -0.5137 Bcc 0.0052 2.760 0.985 0.921 0.6559 -0.5624 0.5035 Baa -0.0059 -3.165 -1.129 -1.056 0.4231 0.3924 0.8167 3 H(1) Bbb -0.0033 -1.767 -0.631 -0.590 0.8068 0.2471 -0.5367 Bcc 0.0092 4.933 1.760 1.645 -0.4124 0.8860 -0.2120 Baa -0.0051 -2.743 -0.979 -0.915 0.2800 0.4820 0.8302 4 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.5620 0.6188 -0.5488 Bcc 0.0096 5.127 1.829 1.710 0.7783 -0.6203 0.0977 Baa -0.0152 -2.045 -0.730 -0.682 -0.3579 0.8610 0.3614 5 C(13) Bbb -0.0127 -1.707 -0.609 -0.569 0.7371 0.4981 -0.4567 Bcc 0.0280 3.752 1.339 1.251 0.5733 -0.1029 0.8129 Baa -0.0251 -3.371 -1.203 -1.125 -0.0209 0.9836 0.1791 6 C(13) Bbb -0.0053 -0.708 -0.253 -0.236 0.4432 -0.1514 0.8835 Bcc 0.0304 4.079 1.456 1.361 0.8962 0.0978 -0.4328 Baa -0.0075 -3.984 -1.421 -1.329 -0.3646 0.8459 -0.3892 7 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.8958 0.2045 -0.3947 Bcc 0.0098 5.253 1.874 1.752 0.2543 0.4925 0.8323 Baa -0.0077 -4.109 -1.466 -1.371 -0.1458 0.8966 0.4181 8 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.9104 0.2870 -0.2979 Bcc 0.0095 5.061 1.806 1.688 0.3871 -0.3373 0.8582 Baa -0.2539 -34.065 -12.155 -11.363 -0.2887 0.9364 0.1994 9 C(13) Bbb -0.2404 -32.261 -11.512 -10.761 0.9088 0.2026 0.3648 Bcc 0.4943 66.326 23.667 22.124 -0.3012 -0.2865 0.9095 Baa -0.1045 -55.768 -19.899 -18.602 -0.2169 0.9652 0.1458 10 H(1) Bbb -0.0673 -35.910 -12.814 -11.978 0.6175 0.0200 0.7863 Bcc 0.1718 91.678 32.713 30.580 0.7560 0.2606 -0.6004 Baa -0.0225 -3.016 -1.076 -1.006 -0.6263 0.4503 0.6364 11 C(13) Bbb -0.0213 -2.857 -1.019 -0.953 0.6952 -0.0468 0.7173 Bcc 0.0438 5.872 2.095 1.959 0.3528 0.8916 -0.2838 Baa -0.0078 -4.152 -1.482 -1.385 0.6528 0.0266 0.7571 12 H(1) Bbb -0.0034 -1.834 -0.654 -0.612 0.7573 0.0054 -0.6531 Bcc 0.0112 5.986 2.136 1.997 -0.0214 0.9996 -0.0166 Baa -0.0064 -3.439 -1.227 -1.147 0.8934 -0.2722 0.3573 13 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.0842 0.6798 0.7285 Bcc 0.0076 4.059 1.448 1.354 0.4412 0.6810 -0.5844 Baa -0.0070 -3.729 -1.331 -1.244 -0.6402 0.7502 -0.1655 14 H(1) Bbb -0.0055 -2.919 -1.041 -0.974 -0.3009 -0.0467 0.9525 Bcc 0.0125 6.648 2.372 2.218 0.7068 0.6596 0.2556 Baa -0.0165 -2.219 -0.792 -0.740 -0.4078 0.8421 -0.3530 15 C(13) Bbb -0.0155 -2.085 -0.744 -0.696 -0.6594 -0.0042 0.7518 Bcc 0.0321 4.304 1.536 1.436 0.6316 0.5394 0.5570 Baa -0.0056 -2.985 -1.065 -0.996 -0.3388 -0.4303 0.8367 16 H(1) Bbb -0.0048 -2.547 -0.909 -0.849 0.8468 -0.5270 0.0719 Bcc 0.0104 5.531 1.974 1.845 0.4100 0.7328 0.5430 Baa -0.0037 -1.978 -0.706 -0.660 -0.6017 0.6671 0.4392 17 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.4623 0.7393 -0.4896 Bcc 0.0060 3.192 1.139 1.065 0.6513 0.0916 0.7533 Baa -0.0068 -3.653 -1.303 -1.218 -0.3341 0.9413 0.0479 18 H(1) Bbb -0.0043 -2.317 -0.827 -0.773 -0.1574 -0.1058 0.9818 Bcc 0.0112 5.970 2.130 1.991 0.9293 0.3205 0.1836 Baa -1.2561 90.889 32.432 30.317 0.2357 0.1941 0.9523 19 O(17) Bbb -1.2532 90.678 32.356 30.247 -0.3784 0.9208 -0.0940 Bcc 2.5092 -181.568 -64.788 -60.564 0.8951 0.3382 -0.2905 Baa -0.2467 17.852 6.370 5.955 -0.3822 0.9188 0.0986 20 O(17) Bbb -0.2234 16.163 5.767 5.391 0.7078 0.2225 0.6705 Bcc 0.4701 -34.015 -12.137 -11.346 -0.5941 -0.3260 0.7354 Baa -0.0269 1.947 0.695 0.649 0.9550 0.2699 -0.1226 21 O(17) Bbb -0.0048 0.346 0.124 0.116 -0.2436 0.9501 0.1947 Bcc 0.0317 -2.293 -0.818 -0.765 0.1690 -0.1561 0.9732 Baa -0.0045 -2.398 -0.856 -0.800 0.4993 0.8626 -0.0817 22 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 -0.2733 0.2462 0.9299 Bcc 0.0078 4.159 1.484 1.387 0.8222 -0.4419 0.3586 --------------------------------------------------------------------------------- 1\1\GINC-NODE356\FTS\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\30-Mar-2018\0 \\# opt=(ts,noeigentest,calcfc) freq int=ultrafine wb97xd/aug-cc-pvtz\ \M019\\0,2\C,-2.1909198556,1.2170112772,0.1666044541\H,-2.6806085255,1 .481107429,-0.7723242449\H,-1.4961423338,2.0140693497,0.428600395\H,-2 .9476619178,1.1630009162,0.9490008444\C,-1.469817292,-0.1253192792,0.0 501028353\C,-0.3139040833,-0.0723693163,-0.9772808607\H,-0.1924184469, -1.0457113855,-1.4517433818\H,-0.4699842656,0.6695861969,-1.7607556347 \C,0.9282664137,0.2099169081,-0.1387498277\H,0.4227225727,-0.087232144 ,0.9402260174\C,1.445415422,1.6237832709,-0.087371601\H,0.6456927944,2 .2982639445,0.2091871393\H,1.7973331155,1.9153556986,-1.0799440734\H,2 .2659028563,1.7216559033,0.617852915\C,-2.4643933607,-1.2345039108,-0. 2769242477\H,-1.9560054706,-2.1971324075,-0.3122871776\H,-2.9361516062 ,-1.0483109504,-1.2432356802\H,-3.2456102686,-1.2818380826,0.481694342 9\O,-0.8405662786,-0.4514946461,1.2765959237\O,1.8754111079,-0.7520408 145,-0.4783365106\O,3.0346791355,-0.6102871082,0.3345662046\H,2.927617 2871,-1.3551208493,0.9361091686\\Version=EM64L-G09RevD.01\State=2-A\HF =-461.9895554\S2=0.758718\S2-1=0.\S2A=0.750036\RMSD=4.983e-09\RMSF=3.3 04e-06\Dipole=-0.0943131,0.2305786,-0.3321223\Quadrupole=-0.4740262,1. 7799324,-1.3059063,-1.0215704,4.2582913,-1.1020552\PG=C01 [X(C6H13O3)] \\@ OUR LITTLE SYSTEMS HAVE THEIR DAY, THEY HAVE THEIR DAY AND CEASE TO BE. THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 15 days 11 hours 44 minutes 18.9 seconds. File lengths (MBytes): RWF= 1226 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 30 10:21:27 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "42-mha-14-ts19-avtz.chk" ---- M019 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.1909198556,1.2170112772,0.1666044541 H,0,-2.6806085255,1.481107429,-0.7723242449 H,0,-1.4961423338,2.0140693497,0.428600395 H,0,-2.9476619178,1.1630009162,0.9490008444 C,0,-1.469817292,-0.1253192792,0.0501028353 C,0,-0.3139040833,-0.0723693163,-0.9772808607 H,0,-0.1924184469,-1.0457113855,-1.4517433818 H,0,-0.4699842656,0.6695861969,-1.7607556347 C,0,0.9282664137,0.2099169081,-0.1387498277 H,0,0.4227225727,-0.087232144,0.9402260174 C,0,1.445415422,1.6237832709,-0.087371601 H,0,0.6456927944,2.2982639445,0.2091871393 H,0,1.7973331155,1.9153556986,-1.0799440734 H,0,2.2659028563,1.7216559033,0.617852915 C,0,-2.4643933607,-1.2345039108,-0.2769242477 H,0,-1.9560054706,-2.1971324075,-0.3122871776 H,0,-2.9361516062,-1.0483109504,-1.2432356802 H,0,-3.2456102686,-1.2818380826,0.4816943429 O,0,-0.8405662786,-0.4514946461,1.2765959237 O,0,1.8754111079,-0.7520408145,-0.4783365106 O,0,3.0346791355,-0.6102871082,0.3345662046 H,0,2.9276172871,-1.3551208493,0.9361091686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0898 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5282 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5474 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5253 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4166 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0896 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5251 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.228 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5064 calculate D2E/DX2 analytically ! ! R13 R(9,20) 1.392 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0927 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.423 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9634 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4227 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5458 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0193 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8463 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1049 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.8065 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.9033 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 110.3295 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 110.2339 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.6927 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 104.5314 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.9297 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 109.9881 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 113.1699 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 104.4606 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.1168 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2976 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 112.6905 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 95.912 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 118.1718 calculate D2E/DX2 analytically ! ! A21 A(6,9,20) 106.9866 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.7842 calculate D2E/DX2 analytically ! ! A23 A(10,9,20) 109.1006 calculate D2E/DX2 analytically ! ! A24 A(11,9,20) 115.046 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 109.8161 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.2706 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 111.4693 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.6069 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8166 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.8078 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 110.2006 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.3439 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.4697 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8933 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.5875 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.2915 calculate D2E/DX2 analytically ! ! A37 A(9,20,21) 110.2497 calculate D2E/DX2 analytically ! ! A38 A(20,21,22) 100.9034 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 64.1145 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) -60.902 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 179.99 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -56.6295 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 178.3541 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) 59.2461 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) -175.8493 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) 59.1342 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) -59.9737 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) -148.4356 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -27.3989 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 95.5365 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -24.1771 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 96.8596 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -140.205 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 92.2701 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -146.6932 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -23.7578 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) -177.2916 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) 62.4162 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) -57.2995 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 57.572 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -62.7202 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.5641 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -56.7919 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -177.0841 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) 63.2002 calculate D2E/DX2 analytically ! ! D28 D(5,6,9,10) 16.2114 calculate D2E/DX2 analytically ! ! D29 D(5,6,9,11) -99.9867 calculate D2E/DX2 analytically ! ! D30 D(5,6,9,20) 128.2738 calculate D2E/DX2 analytically ! ! D31 D(7,6,9,10) -100.9876 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,11) 142.8143 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,20) 11.0748 calculate D2E/DX2 analytically ! ! D34 D(8,6,9,10) 139.458 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,11) 23.2599 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,20) -108.4795 calculate D2E/DX2 analytically ! ! D37 D(6,9,11,12) 53.4137 calculate D2E/DX2 analytically ! ! D38 D(6,9,11,13) -65.6163 calculate D2E/DX2 analytically ! ! D39 D(6,9,11,14) 174.0857 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -55.0569 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -174.087 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,14) 65.615 calculate D2E/DX2 analytically ! ! D43 D(20,9,11,12) -178.5569 calculate D2E/DX2 analytically ! ! D44 D(20,9,11,13) 62.4131 calculate D2E/DX2 analytically ! ! D45 D(20,9,11,14) -57.8849 calculate D2E/DX2 analytically ! ! D46 D(6,9,20,21) -175.9308 calculate D2E/DX2 analytically ! ! D47 D(10,9,20,21) -73.2359 calculate D2E/DX2 analytically ! ! D48 D(11,9,20,21) 50.6261 calculate D2E/DX2 analytically ! ! D49 D(9,20,21,22) 105.1568 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190920 1.217011 0.166604 2 1 0 -2.680609 1.481107 -0.772324 3 1 0 -1.496142 2.014069 0.428600 4 1 0 -2.947662 1.163001 0.949001 5 6 0 -1.469817 -0.125319 0.050103 6 6 0 -0.313904 -0.072369 -0.977281 7 1 0 -0.192418 -1.045711 -1.451743 8 1 0 -0.469984 0.669586 -1.760756 9 6 0 0.928266 0.209917 -0.138750 10 1 0 0.422723 -0.087232 0.940226 11 6 0 1.445415 1.623783 -0.087372 12 1 0 0.645693 2.298264 0.209187 13 1 0 1.797333 1.915356 -1.079944 14 1 0 2.265903 1.721656 0.617853 15 6 0 -2.464393 -1.234504 -0.276924 16 1 0 -1.956005 -2.197132 -0.312287 17 1 0 -2.936152 -1.048311 -1.243236 18 1 0 -3.245610 -1.281838 0.481694 19 8 0 -0.840566 -0.451495 1.276596 20 8 0 1.875411 -0.752041 -0.478337 21 8 0 3.034679 -0.610287 0.334566 22 1 0 2.927617 -1.355121 0.936109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091389 0.000000 3 H 1.089339 1.768963 0.000000 4 H 1.089826 1.770726 1.761262 0.000000 5 C 1.528206 2.173248 2.172772 2.156806 0.000000 6 C 2.548365 2.838413 2.779823 3.489037 1.547403 7 H 3.425343 3.610750 3.820687 4.270053 2.175870 8 H 2.641214 2.553903 2.766571 3.704744 2.216021 9 C 3.291930 3.878314 3.074835 4.136954 2.428756 10 H 3.021700 3.875975 2.891240 3.594809 2.091764 11 C 3.667820 4.184924 3.011862 4.537126 3.402476 12 H 3.035999 3.563059 2.171720 3.840357 3.220939 13 H 4.236476 4.509453 3.623870 5.215135 4.014428 14 H 4.507944 5.143776 3.778135 5.253857 4.205860 15 C 2.506279 2.768883 3.462442 2.735776 1.525260 16 H 3.455561 3.777053 4.300536 3.723537 2.158730 17 H 2.770326 2.585540 3.774498 3.113829 2.162123 18 H 2.730550 3.086366 3.731818 2.506868 2.162695 19 O 2.416495 3.364339 2.688472 2.674653 1.416557 20 O 4.563788 5.082391 4.454354 5.382073 3.444210 21 O 5.538422 6.185762 5.236834 6.269807 4.539449 22 H 5.779916 6.512690 5.583785 6.392183 4.651328 6 7 8 9 10 6 C 0.000000 7 H 1.089618 0.000000 8 H 1.090271 1.764873 0.000000 9 C 1.525060 2.134593 2.190275 0.000000 10 H 2.054184 2.649264 2.943637 1.228031 0.000000 11 C 2.600784 3.416169 2.716517 1.506354 2.242639 12 H 2.819297 3.826655 2.788907 2.135908 2.504940 13 H 2.901536 3.586818 2.675103 2.132990 3.159272 14 H 3.523972 4.240860 3.774878 2.155707 2.602559 15 C 2.542766 2.564705 3.131291 3.689930 3.336634 16 H 2.766466 2.394654 3.538982 3.760721 3.417428 17 H 2.810583 2.751646 3.049751 4.211502 4.119856 18 H 3.490892 3.621590 4.067031 4.475660 3.885100 19 O 2.345436 2.866535 3.258782 2.359966 1.357104 20 O 2.346060 2.304275 3.027623 1.392036 2.136491 21 O 3.636387 3.714116 4.279149 2.309489 2.731799 22 H 3.976679 3.941091 4.787088 2.757185 2.807500 11 12 13 14 15 11 C 0.000000 12 H 1.087395 0.000000 13 H 1.092731 1.770523 0.000000 14 H 1.086333 1.767644 1.771889 0.000000 15 C 4.846890 4.731743 5.359922 5.649355 0.000000 16 H 5.120512 5.220092 5.620445 5.834944 1.089203 17 H 5.260631 5.112603 5.587116 6.180432 1.091321 18 H 5.547269 5.294679 6.171875 6.278240 1.089974 19 O 3.375337 3.302953 4.256028 3.847944 2.379778 20 O 2.445872 3.359949 2.735513 2.733732 4.371183 21 O 2.773961 3.765985 3.148132 2.471685 5.568067 22 H 3.481136 4.368388 4.004751 3.163180 5.528090 16 17 18 19 20 16 H 0.000000 17 H 1.774019 0.000000 18 H 1.769534 1.767960 0.000000 19 O 2.610748 3.331249 2.665629 0.000000 20 O 4.098245 4.880982 5.237099 3.247560 0.000000 21 O 5.276687 6.191296 6.317805 3.991261 1.422957 22 H 5.110504 6.263183 6.190364 3.889946 1.863196 21 22 21 O 0.000000 22 H 0.963376 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 6 0 -2.185603 1.241872 0.170287 2 1 0 -2.670287 1.511748 -0.769594 3 1 0 -1.485231 2.032790 0.435970 4 1 0 -2.945134 1.192426 0.950279 5 6 0 -1.474980 -0.105994 0.053304 6 6 0 -0.315555 -0.060344 -0.970466 7 1 0 -0.200466 -1.033700 -1.446492 8 1 0 -0.463269 0.684381 -1.752934 9 6 0 0.926289 0.210278 -0.127617 10 1 0 0.415086 -0.084905 0.949230 11 6 0 1.454647 1.619828 -0.071863 12 1 0 0.659481 2.300147 0.223611 13 1 0 1.811922 1.910502 -1.062784 14 1 0 2.273744 1.709702 0.636037 15 6 0 -2.477454 -1.206485 -0.278938 16 1 0 -1.976728 -2.173107 -0.314673 17 1 0 -2.944753 -1.014601 -1.246302 18 1 0 -3.261334 -1.249011 0.477215 19 8 0 -0.852114 -0.439636 1.281047 20 8 0 1.866687 -0.758612 -0.466243 21 8 0 3.024578 -0.627800 0.350448 22 1 0 2.909691 -1.372926 0.950182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9059454 0.9654442 0.8653234 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 505.8326873606 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 505.8184148739 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.05D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "42-mha-14-ts19-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -461.989555359 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7587, 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 0.11030281D+03 **** Warning!!: The largest beta MO coefficient is 0.11055288D+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= 9.49D+01 4.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 1.14D+01 5.34D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 5.98D-01 1.31D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.44D-02 1.35D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 2.07D-04 1.68D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 2.33D-06 1.19D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 2.70D-08 1.06D-05. 47 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 2.83D-10 1.34D-06. 6 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 2.97D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 6.89D-14 1.30D-08. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.76D-15 2.91D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 2.00D-15 2.45D-09. 3 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 2.86D-15 5.50D-09. 3 vectors produced by pass 13 Test12= 7.16D-14 1.45D-09 XBig12= 4.75D-15 4.33D-09. 2 vectors produced by pass 14 Test12= 7.16D-14 1.45D-09 XBig12= 1.61D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 532 with 69 vectors. Isotropic polarizability for W= 0.000000 98.71 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 -- -19.34090 -19.32479 -19.26029 -10.36671 -10.34402 Alpha occ. eigenvalues -- -10.29528 -10.28871 -10.27417 -10.27205 -1.26102 Alpha occ. eigenvalues -- -1.11342 -1.04417 -0.89332 -0.86637 -0.80784 Alpha occ. eigenvalues -- -0.79061 -0.70788 -0.64522 -0.63549 -0.61773 Alpha occ. eigenvalues -- -0.58006 -0.55644 -0.54204 -0.52519 -0.51971 Alpha occ. eigenvalues -- -0.50267 -0.49234 -0.48277 -0.46204 -0.45062 Alpha occ. eigenvalues -- -0.44282 -0.43523 -0.42401 -0.40564 -0.39341 Alpha occ. eigenvalues -- -0.35394 -0.32487 Alpha virt. eigenvalues -- 0.03028 0.03471 0.03747 0.04104 0.04968 Alpha virt. eigenvalues -- 0.05516 0.05707 0.06203 0.06323 0.07396 Alpha virt. eigenvalues -- 0.07874 0.08086 0.08685 0.09513 0.10415 Alpha virt. eigenvalues -- 0.11293 0.11537 0.11991 0.12097 0.12418 Alpha virt. eigenvalues -- 0.12836 0.13160 0.13664 0.14059 0.14144 Alpha virt. eigenvalues -- 0.14581 0.15218 0.15623 0.16143 0.16588 Alpha virt. eigenvalues -- 0.16986 0.17312 0.17833 0.18089 0.18865 Alpha virt. eigenvalues -- 0.19056 0.19372 0.20398 0.21134 0.21854 Alpha virt. eigenvalues -- 0.22051 0.22416 0.23270 0.23589 0.24183 Alpha virt. eigenvalues -- 0.24437 0.24675 0.25245 0.25703 0.25967 Alpha virt. eigenvalues -- 0.27492 0.27931 0.28070 0.28499 0.29107 Alpha virt. eigenvalues -- 0.29357 0.29477 0.30597 0.31259 0.31468 Alpha virt. eigenvalues -- 0.32208 0.32543 0.32739 0.33715 0.34082 Alpha virt. eigenvalues -- 0.34586 0.34905 0.35204 0.35561 0.36090 Alpha virt. eigenvalues -- 0.36808 0.37207 0.37515 0.37725 0.38027 Alpha virt. eigenvalues -- 0.38343 0.38645 0.39957 0.40111 0.40463 Alpha virt. eigenvalues -- 0.40853 0.41095 0.41567 0.41685 0.41845 Alpha virt. eigenvalues -- 0.42601 0.42743 0.43119 0.43432 0.43995 Alpha virt. eigenvalues -- 0.44492 0.44905 0.45384 0.45721 0.46448 Alpha virt. eigenvalues -- 0.46546 0.46804 0.47516 0.48374 0.48860 Alpha virt. eigenvalues -- 0.49401 0.50225 0.50336 0.50659 0.51565 Alpha virt. eigenvalues -- 0.52110 0.52509 0.53176 0.53726 0.53780 Alpha virt. eigenvalues -- 0.54182 0.54886 0.55990 0.56177 0.56786 Alpha virt. eigenvalues -- 0.57108 0.57652 0.58425 0.58579 0.59106 Alpha virt. eigenvalues -- 0.59815 0.60227 0.61111 0.61889 0.62276 Alpha virt. eigenvalues -- 0.63004 0.63369 0.64410 0.64897 0.65287 Alpha virt. eigenvalues -- 0.65794 0.66816 0.67179 0.67808 0.68378 Alpha virt. eigenvalues -- 0.69303 0.69657 0.70190 0.71485 0.72190 Alpha virt. eigenvalues -- 0.72817 0.73081 0.73624 0.74116 0.74656 Alpha virt. eigenvalues -- 0.75878 0.76390 0.77471 0.77747 0.78569 Alpha virt. eigenvalues -- 0.78712 0.79494 0.80320 0.80540 0.81995 Alpha virt. eigenvalues -- 0.82558 0.82795 0.83210 0.83865 0.84046 Alpha virt. eigenvalues -- 0.84693 0.84993 0.86114 0.86252 0.86928 Alpha virt. eigenvalues -- 0.87792 0.88132 0.88802 0.88934 0.89567 Alpha virt. eigenvalues -- 0.89975 0.90264 0.90907 0.91449 0.91818 Alpha virt. eigenvalues -- 0.93296 0.93787 0.93941 0.94697 0.95294 Alpha virt. eigenvalues -- 0.95579 0.96319 0.96915 0.97599 0.98472 Alpha virt. eigenvalues -- 0.98516 0.99133 0.99279 1.00578 1.01271 Alpha virt. eigenvalues -- 1.01634 1.02244 1.02675 1.02917 1.04053 Alpha virt. eigenvalues -- 1.04768 1.05748 1.06844 1.07200 1.07857 Alpha virt. eigenvalues -- 1.08491 1.09063 1.09862 1.10421 1.10783 Alpha virt. eigenvalues -- 1.11693 1.12047 1.13357 1.14060 1.14458 Alpha virt. eigenvalues -- 1.14935 1.15682 1.16310 1.16817 1.17210 Alpha virt. eigenvalues -- 1.18056 1.18214 1.18813 1.19589 1.20436 Alpha virt. eigenvalues -- 1.20905 1.21839 1.22955 1.23381 1.24319 Alpha virt. eigenvalues -- 1.24927 1.25530 1.25885 1.27467 1.28382 Alpha virt. eigenvalues -- 1.28573 1.29358 1.30083 1.31067 1.31983 Alpha virt. eigenvalues -- 1.32390 1.33848 1.33959 1.35184 1.35572 Alpha virt. eigenvalues -- 1.36101 1.37183 1.37368 1.38194 1.38736 Alpha virt. eigenvalues -- 1.39784 1.41010 1.42034 1.42107 1.43277 Alpha virt. eigenvalues -- 1.43572 1.44154 1.45003 1.45095 1.46213 Alpha virt. eigenvalues -- 1.47502 1.47699 1.48246 1.49496 1.49702 Alpha virt. eigenvalues -- 1.50714 1.51148 1.52072 1.52495 1.54337 Alpha virt. eigenvalues -- 1.54680 1.55178 1.56060 1.57192 1.57328 Alpha virt. eigenvalues -- 1.57583 1.58526 1.59171 1.59302 1.60138 Alpha virt. eigenvalues -- 1.60326 1.60860 1.62055 1.62218 1.63629 Alpha virt. eigenvalues -- 1.63880 1.64642 1.64988 1.65768 1.65999 Alpha virt. eigenvalues -- 1.66982 1.67341 1.68249 1.68776 1.69436 Alpha virt. eigenvalues -- 1.69760 1.70856 1.72010 1.72078 1.73304 Alpha virt. eigenvalues -- 1.74329 1.74970 1.75347 1.76023 1.76662 Alpha virt. eigenvalues -- 1.77314 1.77529 1.79190 1.79736 1.80126 Alpha virt. eigenvalues -- 1.81553 1.82677 1.83187 1.84197 1.84739 Alpha virt. eigenvalues -- 1.85914 1.86295 1.86573 1.87675 1.87781 Alpha virt. eigenvalues -- 1.88919 1.90683 1.91502 1.91900 1.93128 Alpha virt. eigenvalues -- 1.94254 1.94884 1.95894 1.96376 1.97213 Alpha virt. eigenvalues -- 1.99781 2.00078 2.00576 2.01040 2.02024 Alpha virt. eigenvalues -- 2.03427 2.04384 2.05165 2.06332 2.07003 Alpha virt. eigenvalues -- 2.08307 2.09346 2.09750 2.10829 2.11394 Alpha virt. eigenvalues -- 2.12819 2.12944 2.14243 2.15383 2.15918 Alpha virt. eigenvalues -- 2.16619 2.17057 2.17985 2.18618 2.19608 Alpha virt. eigenvalues -- 2.20243 2.21956 2.23429 2.24322 2.25251 Alpha virt. eigenvalues -- 2.25970 2.28278 2.28540 2.29852 2.30489 Alpha virt. eigenvalues -- 2.32663 2.34292 2.34468 2.35464 2.36905 Alpha virt. eigenvalues -- 2.37710 2.38854 2.39327 2.40720 2.43193 Alpha virt. eigenvalues -- 2.44063 2.45798 2.46682 2.48166 2.49736 Alpha virt. eigenvalues -- 2.50437 2.52808 2.55577 2.56980 2.57424 Alpha virt. eigenvalues -- 2.59687 2.60741 2.64110 2.65450 2.66874 Alpha virt. eigenvalues -- 2.68148 2.70083 2.70486 2.71502 2.73304 Alpha virt. eigenvalues -- 2.74277 2.77918 2.79838 2.82130 2.85013 Alpha virt. eigenvalues -- 2.85362 2.86439 2.89177 2.91164 2.95107 Alpha virt. eigenvalues -- 2.95850 2.97285 2.98207 2.99342 3.04185 Alpha virt. eigenvalues -- 3.05132 3.06593 3.07032 3.09469 3.10741 Alpha virt. eigenvalues -- 3.13451 3.15551 3.16586 3.17907 3.18909 Alpha virt. eigenvalues -- 3.23702 3.24985 3.25855 3.27327 3.28999 Alpha virt. eigenvalues -- 3.29901 3.32496 3.33591 3.34726 3.36574 Alpha virt. eigenvalues -- 3.37828 3.39181 3.40753 3.42879 3.44015 Alpha virt. eigenvalues -- 3.45487 3.46471 3.47316 3.48294 3.48431 Alpha virt. eigenvalues -- 3.49668 3.51243 3.52115 3.53327 3.54274 Alpha virt. eigenvalues -- 3.54720 3.56067 3.56604 3.57804 3.58846 Alpha virt. eigenvalues -- 3.59950 3.61032 3.61071 3.61960 3.63949 Alpha virt. eigenvalues -- 3.64859 3.67000 3.67993 3.68832 3.70356 Alpha virt. eigenvalues -- 3.71322 3.72375 3.73023 3.73717 3.74569 Alpha virt. eigenvalues -- 3.76503 3.76841 3.77585 3.79008 3.80684 Alpha virt. eigenvalues -- 3.81683 3.83141 3.83929 3.85526 3.86003 Alpha virt. eigenvalues -- 3.87627 3.88389 3.90750 3.91081 3.93226 Alpha virt. eigenvalues -- 3.93713 3.94369 3.95561 3.96223 3.96465 Alpha virt. eigenvalues -- 3.99614 4.00611 4.02035 4.02895 4.03323 Alpha virt. eigenvalues -- 4.04068 4.05693 4.06288 4.06686 4.07741 Alpha virt. eigenvalues -- 4.08597 4.09440 4.11146 4.11819 4.14274 Alpha virt. eigenvalues -- 4.15632 4.16190 4.17173 4.18104 4.19671 Alpha virt. eigenvalues -- 4.20524 4.22031 4.23795 4.25296 4.27598 Alpha virt. eigenvalues -- 4.28933 4.30783 4.32090 4.32338 4.33312 Alpha virt. eigenvalues -- 4.33470 4.34830 4.36523 4.37349 4.38417 Alpha virt. eigenvalues -- 4.40832 4.41842 4.43231 4.45602 4.46585 Alpha virt. eigenvalues -- 4.48631 4.49755 4.50545 4.51921 4.53338 Alpha virt. eigenvalues -- 4.54276 4.56472 4.58086 4.58851 4.59898 Alpha virt. eigenvalues -- 4.61611 4.63407 4.64454 4.65652 4.65890 Alpha virt. eigenvalues -- 4.67169 4.68543 4.69181 4.70999 4.71879 Alpha virt. eigenvalues -- 4.73091 4.73907 4.76103 4.76861 4.78011 Alpha virt. eigenvalues -- 4.80175 4.81260 4.83192 4.85034 4.87070 Alpha virt. eigenvalues -- 4.88789 4.91863 4.92253 4.94832 4.95759 Alpha virt. eigenvalues -- 4.98698 4.99067 5.01280 5.02178 5.03076 Alpha virt. eigenvalues -- 5.03437 5.04665 5.06182 5.06558 5.07674 Alpha virt. eigenvalues -- 5.08660 5.11459 5.12623 5.13777 5.14761 Alpha virt. eigenvalues -- 5.14939 5.17440 5.18990 5.19278 5.20652 Alpha virt. eigenvalues -- 5.22330 5.22700 5.24430 5.25799 5.27930 Alpha virt. eigenvalues -- 5.29273 5.30648 5.33693 5.35621 5.36527 Alpha virt. eigenvalues -- 5.39720 5.41157 5.42067 5.43397 5.46037 Alpha virt. eigenvalues -- 5.48610 5.49377 5.51426 5.52835 5.53275 Alpha virt. eigenvalues -- 5.56651 5.58181 5.59929 5.61662 5.63881 Alpha virt. eigenvalues -- 5.64009 5.68108 5.70391 5.77614 5.79895 Alpha virt. eigenvalues -- 5.83389 5.84862 5.86276 5.88905 5.92952 Alpha virt. eigenvalues -- 5.94879 5.96818 5.98231 6.00851 6.01160 Alpha virt. eigenvalues -- 6.06704 6.08558 6.11738 6.13469 6.14009 Alpha virt. eigenvalues -- 6.16129 6.19522 6.26674 6.32264 6.40194 Alpha virt. eigenvalues -- 6.44259 6.45478 6.48691 6.55941 6.56863 Alpha virt. eigenvalues -- 6.57695 6.59214 6.62736 6.63642 6.65643 Alpha virt. eigenvalues -- 6.69662 6.73432 6.75486 6.76987 6.78784 Alpha virt. eigenvalues -- 6.79759 6.83635 6.84379 6.90726 6.91012 Alpha virt. eigenvalues -- 6.93669 6.95895 7.00091 7.03652 7.08000 Alpha virt. eigenvalues -- 7.11116 7.11794 7.17418 7.20433 7.22639 Alpha virt. eigenvalues -- 7.26323 7.38634 7.47619 7.52109 7.56216 Alpha virt. eigenvalues -- 7.65646 7.71150 7.73757 7.83809 7.98594 Alpha virt. eigenvalues -- 8.25985 8.38935 15.12557 15.58793 15.91401 Alpha virt. eigenvalues -- 17.30842 17.94763 18.06355 18.88585 19.53815 Alpha virt. eigenvalues -- 19.68460 Beta occ. eigenvalues -- -19.33849 -19.32472 -19.24572 -10.36130 -10.34439 Beta occ. eigenvalues -- -10.29518 -10.28847 -10.27383 -10.27207 -1.25733 Beta occ. eigenvalues -- -1.08057 -1.03843 -0.88353 -0.85998 -0.80554 Beta occ. eigenvalues -- -0.78991 -0.69879 -0.63014 -0.62883 -0.60698 Beta occ. eigenvalues -- -0.57357 -0.55219 -0.53187 -0.52229 -0.51622 Beta occ. eigenvalues -- -0.49522 -0.48849 -0.48147 -0.45355 -0.44901 Beta occ. eigenvalues -- -0.43369 -0.41997 -0.41381 -0.40312 -0.36491 Beta occ. eigenvalues -- -0.33960 Beta virt. eigenvalues -- -0.05289 0.03125 0.03515 0.03812 0.04163 Beta virt. eigenvalues -- 0.05032 0.05553 0.05784 0.06228 0.06369 Beta virt. eigenvalues -- 0.07416 0.07936 0.08142 0.08735 0.09699 Beta virt. eigenvalues -- 0.10555 0.11377 0.11580 0.12039 0.12143 Beta virt. eigenvalues -- 0.12501 0.12876 0.13224 0.13714 0.14134 Beta virt. eigenvalues -- 0.14213 0.14667 0.15252 0.15666 0.16246 Beta virt. eigenvalues -- 0.16642 0.17061 0.17369 0.17868 0.18184 Beta virt. eigenvalues -- 0.18937 0.19142 0.19486 0.20555 0.21228 Beta virt. eigenvalues -- 0.21914 0.22174 0.22560 0.23343 0.23688 Beta virt. eigenvalues -- 0.24291 0.24643 0.24834 0.25319 0.25792 Beta virt. eigenvalues -- 0.26173 0.27561 0.28040 0.28311 0.28617 Beta virt. eigenvalues -- 0.29451 0.29554 0.29653 0.30714 0.31327 Beta virt. eigenvalues -- 0.31612 0.32296 0.32686 0.32866 0.33787 Beta virt. eigenvalues -- 0.34171 0.34676 0.35052 0.35480 0.35752 Beta virt. eigenvalues -- 0.36137 0.36870 0.37271 0.37669 0.37857 Beta virt. eigenvalues -- 0.38105 0.38437 0.38767 0.40000 0.40170 Beta virt. eigenvalues -- 0.40586 0.40927 0.41241 0.41707 0.41744 Beta virt. eigenvalues -- 0.41981 0.42720 0.42827 0.43218 0.43731 Beta virt. eigenvalues -- 0.44253 0.44569 0.45059 0.45427 0.45762 Beta virt. eigenvalues -- 0.46620 0.46736 0.46914 0.47645 0.48562 Beta virt. eigenvalues -- 0.49153 0.49484 0.50299 0.50412 0.50710 Beta virt. eigenvalues -- 0.51639 0.52178 0.52563 0.53286 0.53803 Beta virt. eigenvalues -- 0.53936 0.54262 0.54972 0.56145 0.56272 Beta virt. eigenvalues -- 0.56860 0.57210 0.57753 0.58514 0.58755 Beta virt. eigenvalues -- 0.59238 0.59968 0.60317 0.61134 0.62001 Beta virt. eigenvalues -- 0.62426 0.63070 0.63437 0.64567 0.65010 Beta virt. eigenvalues -- 0.65333 0.65907 0.66905 0.67368 0.67937 Beta virt. eigenvalues -- 0.68425 0.69428 0.69949 0.70267 0.71609 Beta virt. eigenvalues -- 0.72284 0.72871 0.73194 0.73713 0.74198 Beta virt. eigenvalues -- 0.74728 0.75928 0.76477 0.77534 0.77889 Beta virt. eigenvalues -- 0.78646 0.78802 0.79554 0.80362 0.80597 Beta virt. eigenvalues -- 0.82054 0.82603 0.82860 0.83269 0.83972 Beta virt. eigenvalues -- 0.84132 0.84781 0.85100 0.86180 0.86331 Beta virt. eigenvalues -- 0.86991 0.87824 0.88173 0.88855 0.89015 Beta virt. eigenvalues -- 0.89671 0.90067 0.90328 0.90927 0.91531 Beta virt. eigenvalues -- 0.91898 0.93355 0.93837 0.94011 0.94760 Beta virt. eigenvalues -- 0.95347 0.95678 0.96393 0.97117 0.97685 Beta virt. eigenvalues -- 0.98633 0.98671 0.99181 0.99377 1.00663 Beta virt. eigenvalues -- 1.01326 1.01761 1.02302 1.02724 1.03052 Beta virt. eigenvalues -- 1.04086 1.04835 1.05819 1.06881 1.07317 Beta virt. eigenvalues -- 1.07938 1.08520 1.09153 1.09896 1.10447 Beta virt. eigenvalues -- 1.10831 1.11782 1.12144 1.13420 1.14139 Beta virt. eigenvalues -- 1.14525 1.14954 1.15834 1.16407 1.16989 Beta virt. eigenvalues -- 1.17285 1.18104 1.18277 1.18870 1.19635 Beta virt. eigenvalues -- 1.20536 1.20985 1.21900 1.23054 1.23454 Beta virt. eigenvalues -- 1.24379 1.24992 1.25603 1.26081 1.27540 Beta virt. eigenvalues -- 1.28451 1.28680 1.29437 1.30231 1.31198 Beta virt. eigenvalues -- 1.32060 1.32459 1.33911 1.34101 1.35304 Beta virt. eigenvalues -- 1.35629 1.36197 1.37260 1.37514 1.38248 Beta virt. eigenvalues -- 1.38790 1.39845 1.41139 1.42099 1.42202 Beta virt. eigenvalues -- 1.43347 1.43673 1.44218 1.45098 1.45160 Beta virt. eigenvalues -- 1.46317 1.47534 1.47801 1.48342 1.49733 Beta virt. eigenvalues -- 1.49805 1.50801 1.51236 1.52191 1.52587 Beta virt. eigenvalues -- 1.54418 1.54777 1.55251 1.56088 1.57290 Beta virt. eigenvalues -- 1.57430 1.57639 1.58646 1.59248 1.59366 Beta virt. eigenvalues -- 1.60258 1.60385 1.60990 1.62163 1.62290 Beta virt. eigenvalues -- 1.63832 1.63936 1.64707 1.65059 1.65831 Beta virt. eigenvalues -- 1.66124 1.67054 1.67487 1.68306 1.68915 Beta virt. eigenvalues -- 1.69499 1.69813 1.70948 1.72153 1.72243 Beta virt. eigenvalues -- 1.73369 1.74510 1.75072 1.75425 1.76158 Beta virt. eigenvalues -- 1.76773 1.77430 1.77629 1.79306 1.79832 Beta virt. eigenvalues -- 1.80332 1.81734 1.82824 1.83305 1.84307 Beta virt. eigenvalues -- 1.84854 1.85998 1.86464 1.86648 1.87815 Beta virt. eigenvalues -- 1.88091 1.89034 1.90802 1.91695 1.92181 Beta virt. eigenvalues -- 1.93294 1.94472 1.94973 1.96043 1.96518 Beta virt. eigenvalues -- 1.97406 2.00047 2.00251 2.00727 2.01123 Beta virt. eigenvalues -- 2.02260 2.03654 2.04453 2.05314 2.06423 Beta virt. eigenvalues -- 2.07133 2.08431 2.09688 2.09954 2.11003 Beta virt. eigenvalues -- 2.11653 2.12953 2.13157 2.14399 2.15479 Beta virt. eigenvalues -- 2.16045 2.16747 2.17141 2.18101 2.18778 Beta virt. eigenvalues -- 2.19725 2.20380 2.22061 2.23586 2.24480 Beta virt. eigenvalues -- 2.25339 2.26157 2.28477 2.28704 2.30024 Beta virt. eigenvalues -- 2.30583 2.32825 2.34440 2.34641 2.35578 Beta virt. eigenvalues -- 2.37082 2.37879 2.39124 2.39519 2.40874 Beta virt. eigenvalues -- 2.43311 2.44417 2.45976 2.46835 2.48505 Beta virt. eigenvalues -- 2.50025 2.50743 2.53039 2.55818 2.57386 Beta virt. eigenvalues -- 2.57706 2.60209 2.61127 2.64297 2.65883 Beta virt. eigenvalues -- 2.66989 2.68413 2.70451 2.70713 2.71981 Beta virt. eigenvalues -- 2.73763 2.74729 2.78236 2.80238 2.82415 Beta virt. eigenvalues -- 2.85658 2.85804 2.86932 2.89554 2.91490 Beta virt. eigenvalues -- 2.95368 2.96165 2.97619 2.98854 2.99850 Beta virt. eigenvalues -- 3.04448 3.05592 3.06884 3.07449 3.09867 Beta virt. eigenvalues -- 3.11110 3.13759 3.15802 3.16768 3.18118 Beta virt. eigenvalues -- 3.19397 3.24067 3.25228 3.26131 3.27591 Beta virt. eigenvalues -- 3.29285 3.30100 3.32659 3.33754 3.34915 Beta virt. eigenvalues -- 3.36691 3.38057 3.39376 3.41009 3.43025 Beta virt. eigenvalues -- 3.44202 3.45641 3.46749 3.47469 3.48594 Beta virt. eigenvalues -- 3.48761 3.49879 3.51369 3.52246 3.53423 Beta virt. eigenvalues -- 3.54528 3.54885 3.56207 3.56698 3.58005 Beta virt. eigenvalues -- 3.58983 3.60125 3.61202 3.61250 3.62150 Beta virt. eigenvalues -- 3.64308 3.65015 3.67133 3.68154 3.68981 Beta virt. eigenvalues -- 3.70590 3.71579 3.72583 3.73278 3.73962 Beta virt. eigenvalues -- 3.74683 3.76709 3.76959 3.77787 3.79164 Beta virt. eigenvalues -- 3.80878 3.81895 3.83385 3.84070 3.85841 Beta virt. eigenvalues -- 3.86201 3.87876 3.88692 3.90980 3.91218 Beta virt. eigenvalues -- 3.93537 3.93918 3.94708 3.95638 3.96451 Beta virt. eigenvalues -- 3.96655 3.99881 4.00817 4.02237 4.03121 Beta virt. eigenvalues -- 4.03713 4.04202 4.05870 4.06731 4.06890 Beta virt. eigenvalues -- 4.07923 4.08737 4.09834 4.11343 4.11951 Beta virt. eigenvalues -- 4.14502 4.15779 4.16388 4.17376 4.18403 Beta virt. eigenvalues -- 4.19838 4.20763 4.22262 4.24007 4.25555 Beta virt. eigenvalues -- 4.27778 4.29212 4.31067 4.32333 4.32587 Beta virt. eigenvalues -- 4.33567 4.33908 4.35136 4.36742 4.37839 Beta virt. eigenvalues -- 4.38536 4.41178 4.42293 4.43475 4.45769 Beta virt. eigenvalues -- 4.46781 4.48801 4.49934 4.50639 4.52078 Beta virt. eigenvalues -- 4.53454 4.54401 4.56753 4.58194 4.59083 Beta virt. eigenvalues -- 4.60109 4.61679 4.63558 4.64643 4.65893 Beta virt. eigenvalues -- 4.66079 4.67462 4.68653 4.69352 4.71216 Beta virt. eigenvalues -- 4.72100 4.73221 4.73968 4.76388 4.76970 Beta virt. eigenvalues -- 4.78116 4.80257 4.81503 4.83301 4.85319 Beta virt. eigenvalues -- 4.87249 4.88897 4.92087 4.92422 4.95024 Beta virt. eigenvalues -- 4.95895 4.98946 4.99295 5.01468 5.02306 Beta virt. eigenvalues -- 5.03413 5.03651 5.04873 5.06348 5.06798 Beta virt. eigenvalues -- 5.07813 5.08761 5.11926 5.12727 5.13900 Beta virt. eigenvalues -- 5.14990 5.15071 5.17625 5.19106 5.19401 Beta virt. eigenvalues -- 5.20770 5.22433 5.22836 5.24543 5.25933 Beta virt. eigenvalues -- 5.28069 5.29505 5.30851 5.33849 5.35780 Beta virt. eigenvalues -- 5.36731 5.39868 5.41254 5.42117 5.43479 Beta virt. eigenvalues -- 5.46138 5.48700 5.49586 5.51643 5.52964 Beta virt. eigenvalues -- 5.53417 5.56754 5.58278 5.59987 5.61843 Beta virt. eigenvalues -- 5.64027 5.64211 5.68314 5.70750 5.77731 Beta virt. eigenvalues -- 5.80413 5.83491 5.84939 5.86399 5.88993 Beta virt. eigenvalues -- 5.93071 5.94973 5.97267 5.98379 6.01197 Beta virt. eigenvalues -- 6.01816 6.07260 6.08913 6.12319 6.13936 Beta virt. eigenvalues -- 6.14162 6.16390 6.19961 6.26931 6.32459 Beta virt. eigenvalues -- 6.40983 6.44514 6.45898 6.48800 6.56086 Beta virt. eigenvalues -- 6.57026 6.57843 6.59619 6.62918 6.64003 Beta virt. eigenvalues -- 6.65940 6.70053 6.74359 6.77069 6.78965 Beta virt. eigenvalues -- 6.79519 6.80280 6.85742 6.86049 6.91166 Beta virt. eigenvalues -- 6.91767 6.94630 6.96690 7.00419 7.04040 Beta virt. eigenvalues -- 7.08349 7.12247 7.15340 7.19114 7.21627 Beta virt. eigenvalues -- 7.24979 7.28462 7.39170 7.48202 7.54783 Beta virt. eigenvalues -- 7.57855 7.66087 7.73564 7.75662 7.84109 Beta virt. eigenvalues -- 8.03677 8.26157 8.39121 15.13058 15.59282 Beta virt. eigenvalues -- 15.92471 17.31183 17.94819 18.06442 18.88779 Beta virt. eigenvalues -- 19.53888 19.68744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.737301 0.403974 0.348066 0.500807 -0.321033 -0.057296 2 H 0.403974 0.367273 -0.038896 0.023978 0.023236 -0.001042 3 H 0.348066 -0.038896 0.478753 -0.039071 -0.129438 -0.061624 4 H 0.500807 0.023978 -0.039071 0.366579 -0.060925 0.015948 5 C -0.321033 0.023236 -0.129438 -0.060925 5.856930 -0.176948 6 C -0.057296 -0.001042 -0.061624 0.015948 -0.176948 6.577062 7 H 0.031800 0.002735 0.000948 0.003227 -0.007726 0.499251 8 H -0.014702 0.001380 0.000028 -0.000584 0.036813 0.201539 9 C -0.071553 0.004011 -0.025720 0.002403 0.076542 -0.504052 10 H -0.010285 -0.000993 0.000299 0.000593 0.022622 -0.064516 11 C -0.036282 -0.005828 0.003890 -0.002124 -0.053382 0.085313 12 H -0.001294 0.001019 -0.009821 0.001694 0.014872 -0.020996 13 H -0.001430 -0.001609 -0.000906 -0.000080 -0.007007 -0.012880 14 H -0.006706 -0.000603 -0.003572 -0.000670 0.000526 0.003910 15 C -0.131807 -0.036275 0.028085 -0.045296 -0.689913 0.088370 16 H -0.003343 0.000749 0.000995 -0.002719 -0.073516 -0.036677 17 H 0.000556 -0.004271 0.002660 -0.000115 -0.040292 -0.008942 18 H -0.033607 -0.003936 0.001169 -0.009533 -0.030889 -0.003265 19 O 0.139794 -0.001448 0.050044 -0.003932 -0.607747 0.069566 20 O 0.012597 0.001143 -0.000150 0.000497 0.065976 0.019279 21 O -0.001482 -0.000235 0.000320 -0.000051 0.006748 0.021092 22 H 0.000998 -0.000019 0.000633 0.000009 -0.001458 -0.008425 7 8 9 10 11 12 1 C 0.031800 -0.014702 -0.071553 -0.010285 -0.036282 -0.001294 2 H 0.002735 0.001380 0.004011 -0.000993 -0.005828 0.001019 3 H 0.000948 0.000028 -0.025720 0.000299 0.003890 -0.009821 4 H 0.003227 -0.000584 0.002403 0.000593 -0.002124 0.001694 5 C -0.007726 0.036813 0.076542 0.022622 -0.053382 0.014872 6 C 0.499251 0.201539 -0.504052 -0.064516 0.085313 -0.020996 7 H 0.505747 -0.064914 -0.114274 -0.022878 0.021733 0.002186 8 H -0.064914 0.449292 0.071845 0.016974 -0.060638 -0.003054 9 C -0.114274 0.071845 6.908184 0.237139 -0.438041 0.090747 10 H -0.022878 0.016974 0.237139 0.694277 -0.163214 -0.025701 11 C 0.021733 -0.060638 -0.438041 -0.163214 6.444961 0.203893 12 H 0.002186 -0.003054 0.090747 -0.025701 0.203893 0.426443 13 H -0.000990 -0.012901 -0.022790 0.004673 0.448436 -0.035567 14 H -0.003205 -0.000928 -0.076236 -0.032481 0.512913 -0.037934 15 C -0.048789 0.011425 -0.076592 -0.037804 0.009056 -0.007194 16 H -0.025391 0.006306 0.008041 -0.006961 -0.003203 -0.000564 17 H -0.003677 -0.000697 0.006988 -0.001761 0.002641 -0.000134 18 H -0.001135 0.000513 0.002260 -0.001621 0.000480 -0.000288 19 O -0.008890 0.005899 -0.156264 0.056085 0.019643 0.009491 20 O 0.072405 -0.023714 -0.489088 0.008499 0.062995 -0.006809 21 O -0.017079 0.006820 -0.208244 -0.009289 0.035704 0.004997 22 H -0.001397 0.000790 0.005949 0.033236 -0.013283 -0.003351 13 14 15 16 17 18 1 C -0.001430 -0.006706 -0.131807 -0.003343 0.000556 -0.033607 2 H -0.001609 -0.000603 -0.036275 0.000749 -0.004271 -0.003936 3 H -0.000906 -0.003572 0.028085 0.000995 0.002660 0.001169 4 H -0.000080 -0.000670 -0.045296 -0.002719 -0.000115 -0.009533 5 C -0.007007 0.000526 -0.689913 -0.073516 -0.040292 -0.030889 6 C -0.012880 0.003910 0.088370 -0.036677 -0.008942 -0.003265 7 H -0.000990 -0.003205 -0.048789 -0.025391 -0.003677 -0.001135 8 H -0.012901 -0.000928 0.011425 0.006306 -0.000697 0.000513 9 C -0.022790 -0.076236 -0.076592 0.008041 0.006988 0.002260 10 H 0.004673 -0.032481 -0.037804 -0.006961 -0.001761 -0.001621 11 C 0.448436 0.512913 0.009056 -0.003203 0.002641 0.000480 12 H -0.035567 -0.037934 -0.007194 -0.000564 -0.000134 -0.000288 13 H 0.407603 0.021559 -0.000411 -0.000395 0.000240 0.000020 14 H 0.021559 0.389913 0.004711 0.000270 0.000260 0.000319 15 C -0.000411 0.004711 7.123175 0.449458 0.386015 0.459757 16 H -0.000395 0.000270 0.449458 0.371316 -0.003851 0.006896 17 H 0.000240 0.000260 0.386015 -0.003851 0.368602 0.000634 18 H 0.000020 0.000319 0.459757 0.006896 0.000634 0.352614 19 O 0.000049 -0.006588 0.009424 0.032088 -0.000998 -0.001616 20 O -0.000528 0.008215 -0.009757 0.000039 -0.002006 -0.000887 21 O -0.012950 -0.003399 0.002898 0.000029 0.000212 0.000063 22 H 0.001308 -0.001291 0.000095 0.000113 -0.000002 -0.000053 19 20 21 22 1 C 0.139794 0.012597 -0.001482 0.000998 2 H -0.001448 0.001143 -0.000235 -0.000019 3 H 0.050044 -0.000150 0.000320 0.000633 4 H -0.003932 0.000497 -0.000051 0.000009 5 C -0.607747 0.065976 0.006748 -0.001458 6 C 0.069566 0.019279 0.021092 -0.008425 7 H -0.008890 0.072405 -0.017079 -0.001397 8 H 0.005899 -0.023714 0.006820 0.000790 9 C -0.156264 -0.489088 -0.208244 0.005949 10 H 0.056085 0.008499 -0.009289 0.033236 11 C 0.019643 0.062995 0.035704 -0.013283 12 H 0.009491 -0.006809 0.004997 -0.003351 13 H 0.000049 -0.000528 -0.012950 0.001308 14 H -0.006588 0.008215 -0.003399 -0.001291 15 C 0.009424 -0.009757 0.002898 0.000095 16 H 0.032088 0.000039 0.000029 0.000113 17 H -0.000998 -0.002006 0.000212 -0.000002 18 H -0.001616 -0.000887 0.000063 -0.000053 19 O 9.387280 -0.007097 0.010758 0.000376 20 O -0.007097 8.916887 -0.152926 0.024514 21 O 0.010758 -0.152926 8.440456 0.189921 22 H 0.000376 0.024514 0.189921 0.611261 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.001894 -0.004086 -0.002075 0.003406 -0.005095 0.006343 2 H -0.004086 0.004046 -0.001626 -0.000785 0.002054 -0.000076 3 H -0.002075 -0.001626 0.002399 0.002045 -0.001292 -0.002121 4 H 0.003406 -0.000785 0.002045 0.000486 -0.005542 0.000338 5 C -0.005095 0.002054 -0.001292 -0.005542 0.026857 -0.048229 6 C 0.006343 -0.000076 -0.002121 0.000338 -0.048229 0.104435 7 H 0.001094 0.000093 -0.000320 0.000259 -0.019778 0.023798 8 H -0.001539 0.000128 0.000906 -0.000128 0.022833 -0.033003 9 C -0.013036 0.000776 0.001324 -0.000698 0.076451 -0.140766 10 H 0.002895 -0.000131 0.000224 0.000243 -0.014691 0.018767 11 C 0.001859 -0.000245 0.000438 0.000090 -0.006160 0.011662 12 H -0.000399 0.000119 -0.001197 -0.000079 0.001399 0.001414 13 H -0.000370 -0.000072 -0.000169 0.000006 -0.000849 -0.000052 14 H 0.000841 0.000055 0.000150 0.000021 -0.001657 0.000452 15 C 0.011793 -0.000514 0.001757 -0.001736 0.005845 -0.007675 16 H -0.000464 -0.000043 0.000473 -0.000346 -0.001344 -0.009136 17 H 0.001774 -0.000392 -0.000347 0.000304 0.002002 0.006395 18 H -0.000725 0.000154 0.000389 -0.000230 -0.002761 -0.003262 19 O -0.010782 -0.000039 -0.001311 0.003077 -0.072460 0.053641 20 O 0.000282 -0.000052 0.000014 0.000053 -0.005888 0.014811 21 O 0.000585 0.000063 -0.000173 0.000032 -0.002066 0.004605 22 H -0.000113 -0.000013 0.000055 -0.000012 0.000310 -0.000973 7 8 9 10 11 12 1 C 0.001094 -0.001539 -0.013036 0.002895 0.001859 -0.000399 2 H 0.000093 0.000128 0.000776 -0.000131 -0.000245 0.000119 3 H -0.000320 0.000906 0.001324 0.000224 0.000438 -0.001197 4 H 0.000259 -0.000128 -0.000698 0.000243 0.000090 -0.000079 5 C -0.019778 0.022833 0.076451 -0.014691 -0.006160 0.001399 6 C 0.023798 -0.033003 -0.140766 0.018767 0.011662 0.001414 7 H 0.008599 -0.009545 -0.019378 0.004902 0.002026 0.000006 8 H -0.009545 0.017185 0.021843 -0.003699 -0.001005 -0.000086 9 C -0.019378 0.021843 0.787681 -0.054433 -0.045910 -0.006774 10 H 0.004902 -0.003699 -0.054433 -0.083922 0.012977 0.002100 11 C 0.002026 -0.001005 -0.045910 0.012977 0.014471 -0.000849 12 H 0.000006 -0.000086 -0.006774 0.002100 -0.000849 0.000620 13 H 0.000028 0.000669 0.003093 -0.000990 0.004634 0.000034 14 H 0.000233 -0.000576 -0.006700 0.001462 0.001251 0.001942 15 C 0.002807 -0.003831 -0.005393 0.001664 0.000464 0.000268 16 H -0.002023 0.001238 0.006816 -0.000111 -0.000561 -0.000081 17 H 0.001894 -0.001794 -0.005192 0.000238 0.000485 0.000087 18 H -0.000773 0.000645 0.003266 -0.000077 -0.000318 -0.000066 19 O 0.007023 -0.007313 -0.140313 -0.011263 0.009860 0.001001 20 O 0.000649 -0.000703 -0.055999 0.012996 -0.000399 -0.000168 21 O 0.001148 -0.001216 -0.024197 0.001858 0.005769 0.000858 22 H -0.000159 0.000138 0.008705 -0.000317 -0.001938 -0.000219 13 14 15 16 17 18 1 C -0.000370 0.000841 0.011793 -0.000464 0.001774 -0.000725 2 H -0.000072 0.000055 -0.000514 -0.000043 -0.000392 0.000154 3 H -0.000169 0.000150 0.001757 0.000473 -0.000347 0.000389 4 H 0.000006 0.000021 -0.001736 -0.000346 0.000304 -0.000230 5 C -0.000849 -0.001657 0.005845 -0.001344 0.002002 -0.002761 6 C -0.000052 0.000452 -0.007675 -0.009136 0.006395 -0.003262 7 H 0.000028 0.000233 0.002807 -0.002023 0.001894 -0.000773 8 H 0.000669 -0.000576 -0.003831 0.001238 -0.001794 0.000645 9 C 0.003093 -0.006700 -0.005393 0.006816 -0.005192 0.003266 10 H -0.000990 0.001462 0.001664 -0.000111 0.000238 -0.000077 11 C 0.004634 0.001251 0.000464 -0.000561 0.000485 -0.000318 12 H 0.000034 0.001942 0.000268 -0.000081 0.000087 -0.000066 13 H 0.010001 -0.001506 -0.000008 -0.000006 -0.000007 0.000002 14 H -0.001506 0.004835 -0.000008 -0.000007 0.000015 -0.000020 15 C -0.000008 -0.000008 0.022357 0.001578 -0.000514 0.001606 16 H -0.000006 -0.000007 0.001578 0.005105 -0.003828 0.002587 17 H -0.000007 0.000015 -0.000514 -0.003828 0.004877 -0.001884 18 H 0.000002 -0.000020 0.001606 0.002587 -0.001884 0.001251 19 O 0.000388 0.001808 -0.012693 0.002054 -0.003283 0.003685 20 O 0.000108 -0.001582 0.000548 -0.000712 0.000341 -0.000213 21 O -0.000528 0.001593 0.000006 -0.000118 0.000068 -0.000059 22 H -0.000014 -0.000142 -0.000023 0.000009 -0.000011 0.000016 19 20 21 22 1 C -0.010782 0.000282 0.000585 -0.000113 2 H -0.000039 -0.000052 0.000063 -0.000013 3 H -0.001311 0.000014 -0.000173 0.000055 4 H 0.003077 0.000053 0.000032 -0.000012 5 C -0.072460 -0.005888 -0.002066 0.000310 6 C 0.053641 0.014811 0.004605 -0.000973 7 H 0.007023 0.000649 0.001148 -0.000159 8 H -0.007313 -0.000703 -0.001216 0.000138 9 C -0.140313 -0.055999 -0.024197 0.008705 10 H -0.011263 0.012996 0.001858 -0.000317 11 C 0.009860 -0.000399 0.005769 -0.001938 12 H 0.001001 -0.000168 0.000858 -0.000219 13 H 0.000388 0.000108 -0.000528 -0.000014 14 H 0.001808 -0.001582 0.001593 -0.000142 15 C -0.012693 0.000548 0.000006 -0.000023 16 H 0.002054 -0.000712 -0.000118 0.000009 17 H -0.003283 0.000341 0.000068 -0.000011 18 H 0.003685 -0.000213 -0.000059 0.000016 19 O 0.807862 0.007697 0.003922 -0.001364 20 O 0.007697 0.123168 -0.009827 0.000213 21 O 0.003922 -0.009827 0.014491 -0.003455 22 H -0.001364 0.000213 -0.003455 0.003258 Mulliken charges and spin densities: 1 2 1 C -1.485074 -0.009705 2 H 0.265658 -0.000587 3 H 0.393307 -0.000457 4 H 0.249363 0.000803 5 C 2.096011 -0.050061 6 C -0.624666 0.001369 7 H 0.180314 0.002582 8 H 0.372511 0.001145 9 C 0.768746 0.391167 10 H 0.303108 -0.109308 11 C -1.075664 0.008602 12 H 0.397366 -0.000070 13 H 0.226558 0.014392 14 H 0.231017 0.002460 15 C -1.488629 0.018300 16 H 0.280319 0.001080 17 H 0.297937 0.001228 18 H 0.262106 0.003213 19 O -0.995918 0.641197 20 O -0.500082 0.085340 21 O -0.314363 -0.006642 22 H 0.160074 0.003951 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.576746 -0.009945 5 C 2.096011 -0.050061 6 C -0.071840 0.005097 9 C 1.071855 0.281859 11 C -0.220724 0.025384 15 C -0.648267 0.023821 19 O -0.995918 0.641197 20 O -0.500082 0.085340 21 O -0.154289 -0.002691 APT charges: 1 1 C -0.013189 2 H -0.017322 3 H -0.014516 4 H -0.005970 5 C 0.418308 6 C -0.024211 7 H 0.008976 8 H 0.003388 9 C 0.738569 10 H -0.347310 11 C -0.053365 12 H 0.022909 13 H -0.017090 14 H 0.029453 15 C 0.031818 16 H -0.006102 17 H -0.021354 18 H -0.003474 19 O -0.280678 20 O -0.413289 21 O -0.284683 22 H 0.249134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050998 5 C 0.418308 6 C -0.011848 9 C 0.391259 11 C -0.018093 15 C 0.000887 19 O -0.280678 20 O -0.413289 21 O -0.035549 Electronic spatial extent (au): = 1450.3786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2324 Y= 0.5896 Z= -0.8437 Tot= 1.0553 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8120 YY= -53.6957 ZZ= -57.8453 XY= -1.3560 XZ= 5.7160 YZ= -1.5243 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6943 YY= 2.4220 ZZ= -1.7277 XY= -1.3560 XZ= 5.7160 YZ= -1.5243 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9338 YYY= -10.3713 ZZZ= -1.2205 XYY= 14.5157 XXY= -8.4183 XXZ= 13.0621 XZZ= 11.6956 YZZ= -2.1311 YYZ= 3.9508 XYZ= -7.9869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1275.0450 YYYY= -401.3012 ZZZZ= -216.7870 XXXY= -29.0943 XXXZ= 25.6384 YYYX= -22.5147 YYYZ= -5.3666 ZZZX= 11.5967 ZZZY= -5.7689 XXYY= -257.8941 XXZZ= -225.7748 YYZZ= -99.5101 XXYZ= -23.0907 YYXZ= 10.7264 ZZXY= -11.5557 N-N= 5.058184148739D+02 E-N=-2.091946350146D+03 KE= 4.592913424396D+02 Exact polarizability: 126.611 4.370 87.875 -3.944 -2.000 81.652 Approx polarizability: 114.297 2.100 91.869 -3.682 -3.002 97.678 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00187 -2.10470 -0.75101 -0.70205 2 H(1) -0.00030 -1.35005 -0.48173 -0.45033 3 H(1) -0.00012 -0.53836 -0.19210 -0.17958 4 H(1) -0.00009 -0.40237 -0.14358 -0.13422 5 C(13) -0.00692 -7.77609 -2.77470 -2.59382 6 C(13) -0.00632 -7.10810 -2.53635 -2.37101 7 H(1) -0.00021 -0.95928 -0.34229 -0.31998 8 H(1) 0.00002 0.09764 0.03484 0.03257 9 C(13) 0.07809 87.78368 31.32340 29.28148 10 H(1) -0.00526 -23.51566 -8.39097 -7.84398 11 C(13) 0.00849 9.54816 3.40702 3.18492 12 H(1) -0.00004 -0.19407 -0.06925 -0.06473 13 H(1) 0.01010 45.16364 16.11551 15.06497 14 H(1) 0.00179 8.02282 2.86274 2.67613 15 C(13) 0.01586 17.82846 6.36164 5.94693 16 H(1) -0.00031 -1.37190 -0.48953 -0.45762 17 H(1) 0.00193 8.64913 3.08622 2.88504 18 H(1) -0.00005 -0.21153 -0.07548 -0.07056 19 O(17) 0.05769 -34.97389 -12.47955 -11.66604 20 O(17) 0.01426 -8.64592 -3.08508 -2.88397 21 O(17) 0.01845 -11.18441 -3.99088 -3.73072 22 H(1) 0.00097 4.32104 1.54185 1.44134 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000787 0.001877 -0.002663 2 Atom 0.000999 -0.000282 -0.000717 3 Atom -0.001646 0.006141 -0.004496 4 Atom 0.004006 0.000791 -0.004798 5 Atom 0.000326 -0.014157 0.013831 6 Atom 0.023369 -0.024138 0.000769 7 Atom -0.002264 -0.003054 0.005318 8 Atom -0.000221 -0.005259 0.005480 9 Atom -0.174874 -0.191885 0.366759 10 Atom 0.067632 -0.085735 0.018102 11 Atom -0.013658 0.030188 -0.016530 12 Atom -0.005282 0.011206 -0.005924 13 Atom -0.003672 0.002513 0.001159 14 Atom 0.002864 0.001476 -0.004340 15 Atom 0.003288 -0.002396 -0.000893 16 Atom -0.002322 0.003206 -0.000884 17 Atom 0.000709 -0.002843 0.002134 18 Atom 0.008791 -0.004965 -0.003826 19 Atom 1.761317 -0.822936 -0.938381 20 Atom 0.017990 -0.169375 0.151385 21 Atom -0.023921 -0.005509 0.029430 22 Atom 0.003903 -0.002022 -0.001880 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.006397 0.003461 -0.005773 2 Atom -0.002749 0.002366 -0.002513 3 Atom -0.005024 0.000193 -0.003199 4 Atom -0.006887 0.000914 -0.001122 5 Atom -0.001623 0.019282 -0.004187 6 Atom 0.003535 -0.013762 -0.005007 7 Atom 0.003100 0.001866 0.006686 8 Atom -0.000697 0.004104 -0.005480 9 Atom 0.067044 -0.200496 -0.193964 10 Atom 0.054914 -0.107368 -0.042658 11 Atom 0.020795 -0.006040 -0.016799 12 Atom -0.000389 -0.002142 -0.000331 13 Atom 0.003920 -0.003948 -0.002976 14 Atom 0.009089 0.003078 0.003212 15 Atom 0.016562 0.016605 0.014599 16 Atom 0.004430 0.003603 0.006320 17 Atom 0.001067 0.004430 0.000150 18 Atom 0.005414 0.002690 0.000801 19 Atom 1.138868 -0.978888 -0.370138 20 Atom 0.142518 -0.302077 -0.168363 21 Atom -0.006665 0.008589 -0.004811 22 Atom -0.004546 0.003320 -0.001674 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0068 -0.907 -0.324 -0.303 0.2126 0.6470 0.7322 1 C(13) Bbb -0.0042 -0.565 -0.202 -0.188 0.7862 0.3318 -0.5214 Bcc 0.0110 1.472 0.525 0.491 -0.5803 0.6865 -0.4381 Baa -0.0030 -1.617 -0.577 -0.539 0.0797 0.7148 0.6947 2 H(1) Bbb -0.0021 -1.143 -0.408 -0.381 0.7506 0.4156 -0.5137 Bcc 0.0052 2.760 0.985 0.921 0.6559 -0.5624 0.5035 Baa -0.0059 -3.165 -1.129 -1.056 0.4231 0.3924 0.8167 3 H(1) Bbb -0.0033 -1.767 -0.631 -0.590 0.8068 0.2471 -0.5367 Bcc 0.0092 4.933 1.760 1.645 -0.4124 0.8860 -0.2120 Baa -0.0051 -2.743 -0.979 -0.915 0.2800 0.4820 0.8302 4 H(1) Bbb -0.0045 -2.384 -0.851 -0.795 0.5620 0.6188 -0.5488 Bcc 0.0096 5.127 1.829 1.710 0.7783 -0.6203 0.0977 Baa -0.0152 -2.045 -0.730 -0.682 -0.3579 0.8610 0.3614 5 C(13) Bbb -0.0127 -1.707 -0.609 -0.569 0.7371 0.4981 -0.4567 Bcc 0.0280 3.752 1.339 1.251 0.5733 -0.1029 0.8129 Baa -0.0251 -3.371 -1.203 -1.125 -0.0209 0.9836 0.1791 6 C(13) Bbb -0.0053 -0.708 -0.253 -0.236 0.4432 -0.1514 0.8835 Bcc 0.0304 4.079 1.456 1.361 0.8962 0.0978 -0.4328 Baa -0.0075 -3.984 -1.421 -1.329 -0.3646 0.8459 -0.3892 7 H(1) Bbb -0.0024 -1.269 -0.453 -0.423 0.8958 0.2045 -0.3947 Bcc 0.0098 5.253 1.874 1.752 0.2543 0.4925 0.8323 Baa -0.0077 -4.109 -1.466 -1.371 -0.1458 0.8966 0.4181 8 H(1) Bbb -0.0018 -0.951 -0.339 -0.317 0.9104 0.2870 -0.2979 Bcc 0.0095 5.061 1.806 1.688 0.3871 -0.3373 0.8582 Baa -0.2539 -34.065 -12.155 -11.363 -0.2887 0.9364 0.1994 9 C(13) Bbb -0.2404 -32.261 -11.512 -10.761 0.9088 0.2026 0.3648 Bcc 0.4943 66.326 23.667 22.124 -0.3012 -0.2865 0.9095 Baa -0.1045 -55.768 -19.899 -18.602 -0.2169 0.9652 0.1458 10 H(1) Bbb -0.0673 -35.910 -12.814 -11.978 0.6175 0.0200 0.7863 Bcc 0.1718 91.678 32.713 30.580 0.7560 0.2606 -0.6004 Baa -0.0225 -3.016 -1.076 -1.006 -0.6263 0.4503 0.6364 11 C(13) Bbb -0.0213 -2.857 -1.019 -0.953 0.6952 -0.0468 0.7173 Bcc 0.0438 5.872 2.095 1.959 0.3528 0.8916 -0.2838 Baa -0.0078 -4.152 -1.482 -1.385 0.6528 0.0266 0.7571 12 H(1) Bbb -0.0034 -1.834 -0.654 -0.612 0.7573 0.0054 -0.6531 Bcc 0.0112 5.986 2.136 1.997 -0.0214 0.9996 -0.0166 Baa -0.0064 -3.439 -1.227 -1.147 0.8934 -0.2722 0.3573 13 H(1) Bbb -0.0012 -0.620 -0.221 -0.207 -0.0842 0.6798 0.7285 Bcc 0.0076 4.059 1.448 1.354 0.4412 0.6810 -0.5844 Baa -0.0070 -3.729 -1.331 -1.244 -0.6402 0.7502 -0.1655 14 H(1) Bbb -0.0055 -2.919 -1.041 -0.974 -0.3009 -0.0467 0.9525 Bcc 0.0125 6.648 2.372 2.218 0.7068 0.6596 0.2556 Baa -0.0165 -2.219 -0.792 -0.740 -0.4078 0.8421 -0.3530 15 C(13) Bbb -0.0155 -2.085 -0.744 -0.696 -0.6594 -0.0042 0.7518 Bcc 0.0321 4.304 1.536 1.436 0.6316 0.5394 0.5570 Baa -0.0056 -2.985 -1.065 -0.996 -0.3388 -0.4303 0.8367 16 H(1) Bbb -0.0048 -2.547 -0.909 -0.849 0.8468 -0.5270 0.0719 Bcc 0.0104 5.531 1.974 1.845 0.4100 0.7328 0.5430 Baa -0.0037 -1.978 -0.706 -0.660 -0.6017 0.6671 0.4392 17 H(1) Bbb -0.0023 -1.214 -0.433 -0.405 0.4623 0.7393 -0.4896 Bcc 0.0060 3.192 1.139 1.065 0.6513 0.0916 0.7533 Baa -0.0068 -3.653 -1.303 -1.218 -0.3341 0.9413 0.0479 18 H(1) Bbb -0.0043 -2.317 -0.827 -0.773 -0.1574 -0.1058 0.9818 Bcc 0.0112 5.970 2.130 1.991 0.9293 0.3205 0.1836 Baa -1.2561 90.889 32.432 30.317 0.2357 0.1941 0.9523 19 O(17) Bbb -1.2532 90.678 32.356 30.247 -0.3784 0.9208 -0.0940 Bcc 2.5092 -181.568 -64.788 -60.564 0.8951 0.3382 -0.2905 Baa -0.2467 17.852 6.370 5.955 -0.3822 0.9188 0.0986 20 O(17) Bbb -0.2234 16.163 5.767 5.391 0.7078 0.2225 0.6705 Bcc 0.4701 -34.015 -12.137 -11.346 -0.5941 -0.3260 0.7354 Baa -0.0269 1.947 0.695 0.649 0.9550 0.2699 -0.1226 21 O(17) Bbb -0.0048 0.346 0.124 0.116 -0.2436 0.9501 0.1947 Bcc 0.0317 -2.293 -0.818 -0.765 0.1690 -0.1561 0.9732 Baa -0.0045 -2.398 -0.856 -0.800 0.4993 0.8626 -0.0817 22 H(1) Bbb -0.0033 -1.760 -0.628 -0.587 -0.2733 0.2462 0.9299 Bcc 0.0078 4.159 1.484 1.387 0.8222 -0.4419 0.3586 --------------------------------------------------------------------------------- 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 ----1497.8925 -2.5104 -0.0010 -0.0008 -0.0007 2.9438 Low frequencies --- 8.1792 71.0043 85.2388 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 79.3384365 42.8496986 21.9608028 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 -- -1497.8923 71.0023 85.2365 Red. masses -- 1.1192 3.9759 3.3964 Frc consts -- 1.4795 0.0118 0.0145 IR Inten -- 1494.5996 6.5394 1.3458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.04 0.16 0.16 0.06 0.07 2 1 0.00 0.00 0.00 0.00 0.06 0.22 0.25 0.21 0.06 3 1 0.00 0.00 0.00 0.07 -0.07 0.20 0.23 -0.05 0.19 4 1 -0.01 0.00 0.00 0.09 -0.10 0.20 0.11 0.08 0.01 5 6 0.00 0.01 0.00 0.03 -0.03 0.00 -0.01 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 0.07 -0.05 0.00 -0.14 0.01 7 1 0.00 0.00 0.00 0.01 0.09 -0.10 0.01 -0.21 0.15 8 1 -0.02 -0.01 0.01 -0.10 0.10 -0.01 0.02 -0.25 -0.10 9 6 -0.02 0.00 0.06 0.00 0.10 -0.09 -0.02 -0.05 0.01 10 1 0.90 0.28 -0.31 0.02 0.16 -0.06 -0.06 -0.05 0.01 11 6 0.00 0.01 -0.02 0.06 0.08 -0.23 -0.08 -0.02 -0.06 12 1 0.00 0.01 0.00 0.09 0.15 -0.28 -0.12 -0.02 -0.20 13 1 0.01 0.02 0.00 0.05 -0.03 -0.26 0.00 -0.11 -0.06 14 1 -0.01 -0.01 0.00 0.08 0.11 -0.25 -0.14 0.07 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.16 0.13 -0.05 16 1 0.00 0.00 0.00 0.02 0.00 -0.14 -0.31 0.06 -0.10 17 1 0.01 0.01 0.00 -0.05 0.08 0.03 -0.14 0.26 -0.03 18 1 -0.01 0.00 -0.01 0.07 -0.08 0.03 -0.16 0.21 -0.04 19 8 -0.06 -0.02 0.00 0.11 -0.13 -0.06 -0.03 -0.17 -0.03 20 8 0.02 -0.01 -0.02 -0.04 0.03 0.03 0.04 -0.01 0.07 21 8 0.00 0.00 0.00 -0.16 -0.07 0.22 0.08 0.18 -0.01 22 1 0.00 0.00 0.00 -0.39 0.02 0.28 0.21 0.20 0.04 4 5 6 A A A Frequencies -- 138.3704 195.8567 223.6483 Red. masses -- 2.7015 1.2236 1.0557 Frc consts -- 0.0305 0.0277 0.0311 IR Inten -- 7.6416 2.4550 1.2160 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.05 0.01 0.00 -0.01 0.00 0.00 0.03 2 1 0.05 -0.01 -0.05 0.07 0.03 -0.04 -0.33 -0.17 0.15 3 1 0.09 0.03 -0.11 -0.01 -0.01 0.06 0.04 0.08 -0.33 4 1 0.09 0.09 -0.03 -0.04 -0.01 -0.06 0.26 0.07 0.30 5 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 -0.09 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 7 1 -0.01 -0.14 0.06 -0.02 -0.01 -0.03 -0.02 -0.02 0.02 8 1 -0.01 -0.16 -0.09 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 9 6 0.01 -0.04 -0.06 0.00 -0.02 -0.03 0.00 -0.01 -0.01 10 1 0.06 -0.13 -0.06 0.03 -0.04 -0.04 0.01 -0.01 -0.01 11 6 -0.14 0.01 0.08 -0.01 -0.01 0.05 0.00 -0.01 0.00 12 1 -0.10 -0.13 0.49 -0.15 0.04 -0.45 -0.03 0.01 -0.12 13 1 -0.48 0.28 0.03 0.51 -0.16 0.19 0.12 -0.05 0.03 14 1 0.07 -0.07 -0.16 -0.37 0.07 0.45 -0.08 0.01 0.09 15 6 -0.05 0.03 0.08 -0.01 -0.01 0.06 0.00 0.01 -0.03 16 1 -0.10 0.00 0.11 0.00 0.00 -0.02 -0.06 -0.03 0.34 17 1 -0.08 0.01 0.10 -0.12 0.02 0.12 0.32 -0.17 -0.23 18 1 -0.01 0.11 0.12 0.08 -0.04 0.15 -0.25 0.24 -0.27 19 8 0.04 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.01 20 8 0.11 0.10 -0.15 0.03 0.03 -0.06 0.01 0.01 -0.02 21 8 -0.06 -0.06 0.12 -0.03 0.00 0.03 -0.01 0.01 0.02 22 1 -0.20 -0.16 -0.03 -0.03 -0.08 -0.07 0.02 -0.06 -0.06 7 8 9 A A A Frequencies -- 235.2133 248.4519 269.5232 Red. masses -- 1.0890 1.2970 3.1480 Frc consts -- 0.0355 0.0472 0.1347 IR Inten -- 119.1515 0.5915 1.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.04 0.16 0.00 -0.14 2 1 0.02 0.02 -0.01 0.35 0.22 -0.08 0.34 0.00 -0.23 3 1 -0.01 -0.01 0.04 -0.07 -0.08 0.47 0.24 -0.08 -0.11 4 1 -0.03 -0.01 -0.02 -0.29 -0.12 -0.25 0.04 0.18 -0.24 5 6 0.00 0.00 0.00 0.01 0.01 0.04 0.02 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 -0.02 0.03 7 1 0.00 0.01 0.00 -0.03 -0.05 0.07 0.17 -0.04 0.11 8 1 0.00 0.01 0.01 0.00 -0.06 0.00 -0.07 -0.10 -0.03 9 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.04 0.16 0.06 10 1 -0.01 0.01 0.01 0.00 -0.02 0.02 -0.06 0.15 0.06 11 6 0.01 0.00 -0.04 -0.06 0.01 -0.04 0.06 0.13 0.05 12 1 0.04 0.02 0.00 -0.11 -0.02 -0.11 0.13 0.21 0.03 13 1 -0.04 -0.02 -0.06 -0.04 -0.03 -0.04 0.14 0.09 0.07 14 1 0.05 0.00 -0.08 -0.09 0.09 -0.01 0.04 0.04 0.09 15 6 0.00 0.00 0.00 0.05 0.00 -0.06 -0.03 -0.06 0.08 16 1 0.01 0.00 -0.04 0.04 -0.01 0.20 -0.09 -0.10 0.36 17 1 -0.02 0.02 0.01 0.34 -0.11 -0.23 0.12 -0.23 -0.03 18 1 0.02 -0.03 0.01 -0.17 0.12 -0.29 -0.13 0.16 -0.02 19 8 0.00 0.00 0.00 0.01 0.04 0.05 0.00 -0.12 0.00 20 8 -0.01 0.01 0.01 0.01 0.01 -0.03 -0.14 0.09 0.03 21 8 -0.02 0.03 0.05 -0.01 -0.04 0.00 -0.05 -0.08 -0.09 22 1 0.47 -0.59 -0.63 -0.05 -0.04 -0.01 -0.07 -0.10 -0.12 10 11 12 A A A Frequencies -- 307.2665 326.9428 354.6633 Red. masses -- 2.1467 3.0779 2.7530 Frc consts -- 0.1194 0.1938 0.2040 IR Inten -- 0.8101 0.9162 1.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.19 0.09 0.02 0.05 -0.01 0.00 2 1 0.20 0.15 -0.06 0.10 0.12 0.08 0.05 -0.03 -0.01 3 1 0.00 -0.07 0.23 0.33 0.01 -0.12 0.13 -0.05 -0.08 4 1 -0.16 -0.03 -0.16 0.31 0.23 0.14 0.07 0.11 0.03 5 6 -0.02 0.00 -0.02 0.05 0.03 -0.01 -0.03 -0.04 0.07 6 6 -0.04 0.07 -0.07 -0.01 0.02 -0.04 -0.04 -0.10 0.08 7 1 -0.09 0.13 -0.20 -0.05 0.06 -0.13 0.00 -0.17 0.23 8 1 -0.05 0.18 0.04 0.00 0.10 0.03 -0.11 -0.24 -0.04 9 6 -0.01 -0.04 -0.06 -0.07 -0.06 -0.01 -0.03 0.00 -0.01 10 1 0.04 -0.04 -0.08 0.06 -0.01 -0.01 -0.05 -0.04 0.03 11 6 0.12 -0.10 0.05 -0.16 -0.04 0.04 0.17 -0.07 0.00 12 1 0.22 -0.06 0.25 -0.23 -0.13 0.05 0.33 0.10 0.05 13 1 0.05 0.01 0.06 -0.18 0.05 0.06 0.20 -0.15 -0.01 14 1 0.20 -0.29 -0.02 -0.19 0.02 0.06 0.22 -0.26 -0.04 15 6 -0.02 -0.04 0.09 0.19 -0.07 -0.03 0.02 -0.03 -0.12 16 1 -0.04 -0.06 0.44 0.38 0.04 -0.12 0.07 0.00 -0.41 17 1 0.13 -0.29 -0.03 0.12 -0.09 -0.01 0.00 0.20 -0.07 18 1 -0.13 0.19 -0.01 0.23 -0.28 0.00 0.03 -0.29 -0.13 19 8 0.01 -0.02 -0.05 0.01 0.04 0.02 -0.05 0.06 0.12 20 8 0.00 -0.05 -0.02 -0.11 -0.10 0.03 0.00 0.09 -0.12 21 8 -0.06 0.15 0.04 -0.11 0.07 -0.02 -0.10 0.09 0.01 22 1 0.04 0.14 0.05 0.05 0.05 -0.03 -0.17 0.09 0.00 13 14 15 A A A Frequencies -- 397.9545 412.7447 461.3585 Red. masses -- 2.1366 2.9355 2.7497 Frc consts -- 0.1994 0.2946 0.3448 IR Inten -- 1.1702 0.0404 2.5617 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.13 -0.07 -0.10 -0.04 -0.13 0.15 -0.02 2 1 -0.10 0.28 0.26 -0.04 -0.26 -0.09 -0.12 -0.02 -0.08 3 1 0.05 -0.09 0.29 -0.27 0.06 -0.01 -0.26 0.28 -0.08 4 1 0.09 -0.17 0.21 -0.15 -0.23 -0.12 -0.18 0.12 -0.07 5 6 -0.03 0.02 -0.11 0.11 -0.01 0.04 -0.01 0.15 0.03 6 6 0.02 -0.13 -0.07 0.03 -0.07 -0.01 0.00 -0.06 0.06 7 1 0.09 -0.27 0.24 0.05 -0.16 0.16 -0.05 -0.22 0.40 8 1 0.04 -0.38 -0.31 -0.03 -0.22 -0.13 0.10 -0.30 -0.19 9 6 -0.01 0.06 -0.04 0.01 0.03 -0.06 -0.01 -0.01 0.02 10 1 -0.01 0.13 -0.07 0.23 0.15 -0.06 -0.05 -0.07 0.03 11 6 0.04 0.05 0.06 0.00 0.03 0.08 0.02 -0.03 -0.01 12 1 0.08 0.05 0.15 -0.05 -0.08 0.19 0.05 0.01 -0.02 13 1 0.09 0.17 0.11 0.03 0.26 0.16 0.01 -0.09 -0.03 14 1 0.03 -0.10 0.09 -0.05 -0.06 0.15 0.04 -0.04 -0.04 15 6 0.01 -0.06 0.01 0.00 0.14 -0.03 0.15 0.05 0.05 16 1 0.08 -0.02 0.09 -0.19 0.04 -0.15 0.38 0.16 0.11 17 1 -0.07 -0.20 0.02 0.06 0.36 -0.02 0.11 -0.12 0.04 18 1 0.06 -0.05 0.07 -0.04 0.20 -0.07 0.18 -0.10 0.07 19 8 -0.04 0.11 -0.09 0.19 0.03 0.01 0.00 -0.19 -0.08 20 8 -0.03 0.00 0.05 -0.11 -0.11 0.04 -0.01 0.02 -0.02 21 8 0.02 -0.03 -0.02 -0.11 0.06 -0.03 -0.03 0.01 0.00 22 1 0.04 -0.04 -0.02 0.06 0.03 -0.04 -0.04 0.01 -0.01 16 17 18 A A A Frequencies -- 523.9005 612.2097 632.2060 Red. masses -- 2.8052 5.5130 3.7309 Frc consts -- 0.4536 1.2174 0.8786 IR Inten -- 3.0107 41.0518 10.1936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.10 0.02 -0.03 0.09 0.00 -0.03 0.08 0.01 2 1 -0.10 -0.01 0.11 0.04 0.17 -0.02 -0.02 0.14 0.02 3 1 -0.08 -0.05 0.13 0.12 -0.04 -0.03 0.07 0.00 -0.02 4 1 0.09 -0.36 0.07 -0.05 0.27 -0.01 0.00 0.19 0.04 5 6 0.10 0.00 -0.12 -0.11 -0.01 -0.02 -0.07 -0.01 0.00 6 6 0.18 0.00 0.03 -0.04 0.01 0.13 0.12 0.04 0.16 7 1 0.24 0.02 0.01 -0.01 0.00 0.16 0.14 0.01 0.22 8 1 0.34 0.05 0.04 0.12 0.00 0.09 0.19 -0.04 0.07 9 6 0.00 -0.06 0.17 -0.07 -0.05 0.23 0.23 -0.02 -0.01 10 1 -0.07 -0.13 0.17 0.27 0.02 0.12 -0.04 -0.10 0.02 11 6 -0.01 -0.07 -0.02 -0.04 -0.12 0.03 0.06 0.16 0.00 12 1 0.02 0.01 -0.13 0.06 0.05 -0.10 -0.24 -0.17 -0.04 13 1 -0.13 -0.35 -0.15 -0.09 -0.43 -0.08 -0.08 0.32 0.00 14 1 0.08 0.10 -0.15 0.04 -0.04 -0.08 -0.01 0.54 0.03 15 6 0.03 0.07 0.05 -0.14 -0.14 -0.06 -0.11 -0.12 -0.03 16 1 -0.10 0.00 0.16 -0.10 -0.12 -0.11 -0.08 -0.10 0.01 17 1 -0.09 -0.02 0.08 -0.08 -0.10 -0.08 -0.16 -0.19 -0.02 18 1 0.13 0.30 0.16 -0.20 -0.23 -0.13 -0.09 -0.13 0.00 19 8 -0.07 0.03 -0.02 0.34 0.11 -0.22 -0.03 -0.01 -0.02 20 8 -0.05 0.07 -0.06 -0.03 0.08 0.02 0.02 -0.18 -0.10 21 8 -0.12 0.04 -0.04 0.00 0.00 -0.01 -0.12 0.06 0.00 22 1 -0.14 0.05 -0.03 -0.05 0.03 0.02 0.02 0.03 -0.02 19 20 21 A A A Frequencies -- 791.9886 868.7594 895.0479 Red. masses -- 4.0731 2.4420 2.0936 Frc consts -- 1.5053 1.0859 0.9882 IR Inten -- 3.8560 0.6068 21.6131 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.22 -0.03 0.04 -0.05 0.01 -0.03 0.05 -0.02 2 1 0.14 -0.19 -0.03 0.09 -0.14 -0.04 -0.10 0.18 0.06 3 1 0.21 -0.31 -0.03 0.04 -0.03 -0.06 -0.02 0.02 0.06 4 1 0.13 -0.18 -0.01 0.00 0.04 -0.02 0.03 -0.02 0.04 5 6 -0.04 0.02 -0.01 0.00 0.04 0.01 0.03 -0.06 0.03 6 6 -0.21 0.06 0.23 0.08 0.19 0.09 0.03 -0.12 0.13 7 1 -0.29 -0.02 0.37 0.16 -0.03 0.54 -0.01 0.11 -0.35 8 1 -0.33 -0.09 0.11 0.11 -0.19 -0.27 -0.07 0.24 0.50 9 6 0.00 0.00 0.02 0.02 0.09 -0.12 0.08 0.00 -0.07 10 1 -0.05 -0.06 0.02 0.02 0.16 -0.08 -0.01 0.22 0.02 11 6 0.02 0.05 0.01 -0.06 -0.19 -0.06 0.01 -0.07 -0.06 12 1 -0.02 0.03 -0.03 -0.15 -0.35 0.07 -0.11 -0.28 0.12 13 1 -0.02 0.03 -0.01 0.02 0.10 0.06 0.11 0.32 0.09 14 1 0.02 0.14 0.00 -0.18 -0.33 0.09 -0.14 -0.20 0.13 15 6 0.10 0.13 0.03 -0.05 -0.04 -0.03 0.04 0.00 0.03 16 1 0.17 0.16 0.08 -0.07 -0.05 0.04 -0.07 -0.05 -0.05 17 1 0.07 0.07 0.04 -0.14 -0.13 0.00 0.11 0.17 0.03 18 1 0.15 0.14 0.07 0.02 0.03 0.05 -0.01 0.06 -0.02 19 8 -0.06 0.06 -0.21 -0.02 0.00 0.01 -0.04 0.01 -0.10 20 8 0.03 -0.07 -0.05 -0.01 0.04 0.03 -0.01 0.09 0.06 21 8 0.03 0.01 0.03 0.01 -0.01 0.00 -0.04 -0.01 -0.03 22 1 0.04 0.01 0.03 -0.02 -0.02 -0.02 -0.07 -0.01 -0.04 22 23 24 A A A Frequencies -- 917.3956 938.4304 970.9344 Red. masses -- 2.2003 1.4895 1.9840 Frc consts -- 1.0910 0.7728 1.1020 IR Inten -- 15.1734 1.7122 5.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.11 -0.02 0.03 -0.02 -0.01 -0.04 2 1 0.24 -0.32 -0.12 0.04 -0.40 -0.05 -0.05 0.19 0.04 3 1 0.08 -0.06 -0.15 -0.28 0.33 0.01 0.11 -0.15 0.02 4 1 -0.15 0.31 -0.05 -0.02 -0.32 -0.11 0.06 0.03 0.05 5 6 -0.04 -0.01 0.16 0.02 0.09 0.01 -0.03 -0.01 -0.05 6 6 0.07 0.01 -0.13 -0.02 -0.05 0.00 -0.12 0.01 -0.07 7 1 0.04 -0.05 -0.03 -0.14 0.01 -0.13 -0.15 -0.05 0.06 8 1 0.16 -0.04 -0.20 0.01 0.08 0.11 -0.26 -0.11 -0.16 9 6 0.05 -0.02 0.02 0.03 -0.03 0.00 0.10 -0.02 0.03 10 1 -0.04 -0.04 -0.04 0.02 0.02 0.01 0.07 0.02 -0.02 11 6 0.02 -0.02 0.02 0.02 0.01 -0.01 0.10 -0.07 0.03 12 1 -0.08 -0.12 -0.06 -0.03 -0.07 0.02 -0.30 -0.47 -0.10 13 1 -0.10 -0.08 -0.04 0.01 0.08 0.01 -0.23 0.02 -0.06 14 1 0.04 0.20 -0.03 0.00 0.04 0.02 0.04 0.52 0.02 15 6 0.00 0.01 0.10 -0.11 0.00 -0.04 0.03 0.03 -0.03 16 1 0.07 0.05 -0.15 0.30 0.21 0.11 0.00 0.01 0.06 17 1 0.33 0.32 -0.01 -0.17 -0.38 -0.09 -0.09 -0.07 0.01 18 1 -0.25 -0.26 -0.19 -0.03 -0.29 0.02 0.11 0.13 0.07 19 8 -0.07 0.04 -0.12 0.00 0.01 0.00 0.03 -0.02 0.07 20 8 0.01 0.04 0.04 0.00 0.04 0.03 0.02 0.09 0.08 21 8 -0.04 0.00 -0.03 -0.02 0.00 -0.02 -0.06 -0.01 -0.05 22 1 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.03 25 26 27 A A A Frequencies -- 981.1318 1006.9316 1021.3969 Red. masses -- 1.8480 3.3844 1.5102 Frc consts -- 1.0481 2.0218 0.9283 IR Inten -- 4.0356 19.5051 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.00 0.00 0.02 0.05 -0.03 0.00 0.11 2 1 -0.10 -0.09 0.02 0.10 -0.17 -0.06 0.26 -0.29 -0.13 3 1 -0.32 0.40 0.08 -0.04 0.10 -0.08 0.05 0.03 -0.19 4 1 0.01 -0.25 -0.06 -0.11 0.15 -0.05 -0.23 0.43 -0.06 5 6 0.15 -0.03 0.04 0.06 0.00 0.02 0.02 -0.01 0.01 6 6 -0.06 0.03 -0.01 -0.02 0.03 0.03 0.00 -0.05 -0.01 7 1 0.05 -0.01 0.11 -0.13 -0.01 0.09 -0.17 -0.03 -0.08 8 1 -0.37 -0.10 -0.06 -0.16 -0.03 0.00 0.09 0.03 0.04 9 6 0.01 0.03 0.01 -0.02 -0.02 -0.04 0.01 -0.04 0.01 10 1 -0.02 -0.07 -0.02 0.03 -0.20 -0.07 0.01 0.02 0.02 11 6 0.02 -0.03 0.04 -0.07 0.06 0.02 0.02 0.01 -0.01 12 1 -0.08 -0.09 -0.10 0.23 0.42 -0.01 -0.03 -0.06 0.02 13 1 -0.14 -0.18 -0.06 0.09 -0.21 0.00 0.02 0.09 0.01 14 1 0.07 0.21 -0.05 0.06 -0.22 -0.09 -0.01 0.04 0.03 15 6 0.01 -0.11 0.01 0.03 -0.05 -0.06 0.05 -0.01 -0.09 16 1 -0.34 -0.29 -0.12 -0.26 -0.21 0.05 -0.18 -0.14 0.14 17 1 0.05 0.18 0.04 -0.19 -0.06 0.05 -0.29 -0.18 0.04 18 1 -0.05 0.11 -0.04 0.18 0.30 0.11 0.29 0.36 0.19 19 8 -0.05 0.02 -0.06 -0.02 0.02 -0.03 -0.01 0.02 -0.01 20 8 -0.04 -0.01 -0.03 0.24 -0.01 0.15 -0.08 0.02 -0.03 21 8 0.04 0.01 0.03 -0.19 -0.03 -0.14 0.05 0.01 0.03 22 1 0.00 0.00 0.01 0.11 0.02 -0.01 -0.05 -0.01 0.00 28 29 30 A A A Frequencies -- 1074.1979 1119.9598 1198.4031 Red. masses -- 1.5401 2.0112 1.5092 Frc consts -- 1.0470 1.4863 1.2770 IR Inten -- 2.0860 49.1028 30.4741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.02 0.03 0.06 0.04 0.00 0.03 2 1 0.03 -0.03 -0.02 0.08 -0.21 -0.05 0.05 -0.16 -0.03 3 1 0.00 0.02 -0.03 -0.12 0.21 -0.08 -0.05 0.09 -0.04 4 1 -0.08 0.15 -0.02 -0.13 0.07 -0.09 -0.03 -0.07 -0.05 5 6 -0.02 -0.08 0.02 -0.03 -0.06 -0.08 -0.08 0.05 -0.07 6 6 0.04 -0.04 0.02 -0.04 0.01 -0.03 -0.02 -0.04 0.04 7 1 0.51 0.09 -0.15 0.43 0.05 0.00 -0.11 0.01 -0.09 8 1 -0.43 -0.01 0.14 -0.18 -0.05 -0.06 0.42 0.10 0.08 9 6 0.01 0.11 -0.05 -0.11 0.04 0.15 -0.04 0.06 -0.07 10 1 0.03 0.03 -0.09 -0.21 0.19 0.20 -0.12 0.65 0.07 11 6 -0.03 -0.06 0.07 0.05 -0.02 -0.10 0.01 -0.03 0.08 12 1 -0.03 0.02 -0.14 -0.10 -0.29 0.16 -0.06 -0.02 -0.14 13 1 -0.17 -0.36 -0.08 0.09 0.44 0.07 -0.19 -0.23 -0.06 14 1 0.09 0.09 -0.09 -0.18 -0.05 0.18 0.10 0.19 -0.06 15 6 -0.01 0.08 -0.03 0.02 0.02 0.02 0.04 -0.03 0.02 16 1 0.26 0.21 0.14 0.03 0.03 -0.04 -0.12 -0.11 -0.08 17 1 -0.09 -0.21 -0.04 0.09 0.08 0.00 0.05 0.15 0.04 18 1 0.11 -0.05 0.09 -0.01 0.02 -0.02 -0.03 0.11 -0.05 19 8 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 0.02 20 8 0.01 -0.04 -0.01 0.10 -0.05 -0.04 0.04 -0.03 -0.01 21 8 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 22 1 0.04 0.00 0.01 0.06 0.02 0.03 0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 1219.7652 1227.6190 1255.2139 Red. masses -- 1.7127 2.6659 2.8458 Frc consts -- 1.5014 2.3671 2.6417 IR Inten -- 19.2687 13.2253 8.6293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.00 -0.01 -0.10 -0.09 -0.06 0.03 2 1 0.06 0.14 -0.01 -0.19 0.23 0.08 0.22 0.11 -0.08 3 1 0.12 -0.17 -0.02 0.01 -0.12 0.22 0.23 -0.27 -0.15 4 1 0.04 0.13 0.07 0.21 -0.18 0.11 -0.01 0.29 0.11 5 6 0.11 0.07 0.03 0.01 -0.01 0.28 0.21 0.17 -0.07 6 6 0.00 -0.01 -0.06 0.03 0.00 -0.05 0.04 -0.05 0.06 7 1 -0.32 -0.06 -0.03 0.13 -0.01 0.01 0.02 0.00 -0.03 8 1 -0.32 -0.03 -0.02 0.32 0.06 -0.05 -0.13 0.10 0.25 9 6 0.11 0.06 0.10 -0.18 -0.01 0.01 -0.21 0.04 -0.06 10 1 -0.22 0.65 0.25 -0.08 0.29 0.11 0.03 -0.28 -0.04 11 6 -0.06 -0.02 0.00 0.07 0.00 0.00 0.09 -0.01 0.02 12 1 0.04 0.06 0.07 -0.08 -0.13 -0.03 -0.11 -0.17 -0.11 13 1 0.06 -0.13 0.01 -0.10 0.16 -0.02 -0.20 0.13 -0.04 14 1 -0.03 -0.22 -0.01 -0.02 0.20 0.07 0.00 0.30 0.07 15 6 -0.04 -0.01 -0.01 0.00 0.01 -0.10 -0.07 -0.04 0.04 16 1 0.01 0.01 0.01 -0.04 -0.02 0.24 -0.03 -0.02 -0.14 17 1 -0.05 -0.11 -0.03 -0.28 -0.20 0.01 0.05 -0.09 -0.04 18 1 -0.04 -0.12 -0.01 0.23 0.11 0.15 -0.20 -0.23 -0.12 19 8 -0.02 -0.01 -0.01 -0.01 0.01 -0.06 -0.01 -0.01 0.01 20 8 0.02 -0.04 -0.05 0.06 -0.02 -0.02 0.03 -0.01 0.01 21 8 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 22 1 0.01 0.01 0.01 0.02 0.01 0.02 0.05 0.00 0.03 34 35 36 A A A Frequencies -- 1272.0188 1325.8504 1340.8815 Red. masses -- 2.6105 1.8546 1.6069 Frc consts -- 2.4886 1.9208 1.7023 IR Inten -- 30.4123 7.2114 50.5989 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 -0.01 0.01 0.00 -0.03 0.00 0.00 2 1 0.01 -0.12 -0.03 -0.01 0.09 0.02 0.11 -0.01 -0.06 3 1 0.09 -0.14 0.06 -0.06 0.05 0.00 0.09 -0.10 -0.03 4 1 0.10 -0.21 0.03 0.00 0.10 0.02 0.05 -0.01 0.07 5 6 -0.15 0.24 0.06 0.08 -0.09 0.00 0.08 0.06 0.01 6 6 0.01 -0.09 -0.05 -0.11 -0.04 -0.01 -0.17 -0.01 0.01 7 1 0.25 0.04 -0.26 -0.26 -0.04 -0.03 0.81 0.12 -0.06 8 1 -0.22 0.06 0.12 0.70 0.11 -0.02 0.36 0.01 -0.08 9 6 0.06 0.15 0.08 0.04 0.20 0.04 0.08 -0.07 -0.02 10 1 0.04 -0.48 -0.11 0.08 -0.39 -0.08 0.01 0.13 0.04 11 6 -0.02 -0.04 -0.03 0.00 -0.03 -0.01 -0.04 0.00 0.00 12 1 -0.03 -0.09 0.06 -0.11 -0.17 0.02 0.08 0.13 0.02 13 1 0.02 -0.01 0.00 -0.03 -0.11 -0.04 0.12 0.02 0.06 14 1 -0.08 -0.15 0.05 -0.04 -0.17 0.04 0.05 0.02 -0.09 15 6 0.06 -0.07 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 0.00 16 1 -0.28 -0.24 -0.02 0.09 0.07 0.04 -0.01 -0.01 -0.03 17 1 -0.17 0.12 0.12 0.07 -0.03 -0.06 0.00 -0.04 -0.02 18 1 -0.01 0.24 -0.06 0.06 -0.06 0.07 -0.02 0.00 0.00 19 8 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.03 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 21 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 22 1 0.10 0.02 0.05 0.17 0.04 0.09 -0.10 -0.02 -0.06 37 38 39 A A A Frequencies -- 1402.8549 1410.4527 1416.6275 Red. masses -- 1.3173 1.2637 1.1717 Frc consts -- 1.5275 1.4812 1.3854 IR Inten -- 7.0494 20.3028 57.4270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.07 -0.31 -0.16 0.01 0.04 0.01 0.01 0.02 0.00 3 1 0.25 -0.19 0.04 -0.05 0.03 0.00 -0.01 0.01 -0.01 4 1 0.06 -0.31 0.07 0.01 0.06 0.01 0.00 0.02 0.00 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 7 1 -0.10 -0.02 0.03 0.09 0.02 0.00 0.09 0.01 0.01 8 1 0.05 0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 9 6 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.00 -0.05 -0.02 10 1 0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.08 0.01 11 6 -0.01 -0.05 0.00 0.04 0.12 0.00 0.01 0.04 0.00 12 1 0.11 0.12 -0.04 -0.32 -0.36 0.11 -0.09 -0.09 0.03 13 1 0.00 0.15 0.06 -0.07 -0.44 -0.20 0.02 -0.11 -0.03 14 1 -0.01 0.14 -0.03 -0.03 -0.43 0.14 0.03 -0.10 0.00 15 6 0.07 0.09 0.03 0.04 0.04 0.02 0.01 0.00 0.00 16 1 -0.36 -0.14 -0.13 -0.21 -0.09 -0.09 -0.02 -0.01 -0.02 17 1 -0.19 -0.42 0.04 -0.13 -0.23 0.04 -0.02 -0.03 0.01 18 1 -0.15 -0.32 -0.21 -0.11 -0.16 -0.15 -0.02 -0.01 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.05 -0.03 21 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 0.01 22 1 0.06 0.01 0.04 -0.23 -0.05 -0.13 0.83 0.17 0.46 40 41 42 A A A Frequencies -- 1421.5231 1476.0287 1479.5493 Red. masses -- 1.2451 1.0490 1.0550 Frc consts -- 1.4824 1.3466 1.3607 IR Inten -- 11.6363 2.3019 4.3722 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.01 -0.02 0.00 0.02 0.02 0.01 -0.01 2 1 -0.19 0.38 0.25 0.26 0.24 -0.06 -0.22 -0.18 0.06 3 1 -0.31 0.26 -0.05 -0.01 0.11 -0.34 0.07 -0.12 0.19 4 1 -0.15 0.39 -0.16 0.04 -0.24 0.05 -0.08 0.10 -0.09 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 6 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.04 7 1 0.05 -0.02 0.04 -0.03 -0.02 0.03 0.05 -0.16 0.30 8 1 0.03 0.05 0.05 0.01 0.03 0.03 -0.02 0.26 0.24 9 6 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.02 -0.02 11 6 -0.02 -0.04 0.00 -0.02 0.00 -0.03 -0.02 0.01 -0.02 12 1 0.11 0.13 -0.03 0.06 -0.11 0.45 0.02 -0.12 0.35 13 1 0.08 0.16 0.09 0.32 -0.26 0.03 0.28 -0.22 0.03 14 1 0.04 0.17 -0.09 -0.03 0.33 -0.04 0.00 0.23 -0.06 15 6 0.05 0.05 0.02 0.02 0.00 -0.02 -0.03 0.01 0.01 16 1 -0.24 -0.11 -0.09 0.02 -0.01 0.27 -0.08 -0.02 -0.24 17 1 -0.17 -0.25 0.06 -0.17 0.19 0.11 0.27 -0.17 -0.17 18 1 -0.14 -0.17 -0.18 -0.07 -0.13 -0.10 0.16 0.06 0.20 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 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1489.8036 1492.2218 1498.6401 Red. masses -- 1.0601 1.0659 1.0555 Frc consts -- 1.3863 1.3984 1.3966 IR Inten -- 1.3158 2.2790 4.9422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.02 -0.02 0.01 2 1 0.15 -0.11 -0.13 0.11 -0.08 -0.09 0.32 0.23 -0.09 3 1 -0.20 0.06 0.29 -0.08 0.02 0.13 -0.10 0.16 -0.26 4 1 0.27 0.20 0.27 0.14 0.07 0.15 0.13 -0.18 0.13 5 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.04 0.01 0.01 6 6 0.01 0.01 0.03 0.00 -0.01 -0.05 0.01 0.00 0.00 7 1 -0.10 0.12 -0.25 0.05 -0.21 0.40 -0.02 0.01 -0.02 8 1 0.01 -0.21 -0.18 -0.03 0.33 0.29 -0.04 -0.01 -0.01 9 6 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 10 1 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 11 6 -0.02 0.00 0.00 -0.01 0.01 0.03 -0.01 0.00 0.02 12 1 -0.05 -0.10 0.12 -0.19 -0.09 -0.26 -0.15 -0.07 -0.20 13 1 0.28 -0.04 0.10 0.13 0.14 0.10 0.13 0.12 0.09 14 1 0.13 0.13 -0.19 0.25 -0.17 -0.26 0.21 -0.11 -0.22 15 6 0.01 -0.01 0.03 0.02 -0.01 -0.01 -0.02 0.02 0.00 16 1 0.16 0.09 -0.30 0.11 0.03 0.18 -0.24 -0.10 -0.13 17 1 -0.10 -0.17 0.03 -0.21 0.17 0.14 0.36 -0.17 -0.21 18 1 -0.14 0.29 -0.11 -0.13 -0.01 -0.15 0.27 -0.11 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1503.6153 1515.7264 1851.5651 Red. masses -- 1.0611 1.0547 1.0542 Frc consts -- 1.4135 1.4276 2.1294 IR Inten -- 5.9710 10.5173 117.1888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 2 1 -0.30 -0.14 0.12 0.11 -0.16 -0.12 0.00 0.00 0.00 3 1 0.16 -0.16 0.09 -0.23 0.07 0.37 0.00 0.01 0.00 4 1 -0.20 0.06 -0.20 0.26 0.29 0.26 0.00 0.00 0.00 5 6 0.02 0.02 -0.01 -0.01 0.01 -0.03 -0.02 0.00 0.00 6 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 7 1 -0.04 0.13 -0.24 0.02 0.02 -0.03 0.00 -0.01 0.00 8 1 0.01 -0.20 -0.17 -0.02 -0.02 -0.01 -0.02 0.00 -0.02 9 6 -0.03 0.01 0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 10 1 0.00 -0.02 0.02 0.00 0.01 -0.02 0.39 -0.13 0.91 11 6 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.20 -0.19 -0.06 0.12 0.08 0.10 0.01 0.01 0.01 13 1 0.32 0.03 0.14 -0.10 -0.05 -0.06 0.00 -0.02 -0.01 14 1 0.27 -0.02 -0.32 -0.14 0.07 0.14 -0.01 0.02 0.01 15 6 0.00 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 16 1 -0.11 -0.06 0.29 -0.24 -0.12 0.35 0.00 0.00 0.00 17 1 0.01 0.18 0.01 0.13 0.19 -0.04 0.00 0.01 0.00 18 1 0.06 -0.26 0.03 0.16 -0.39 0.12 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 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 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 49 50 51 A A A Frequencies -- 3045.8854 3049.6121 3052.3884 Red. masses -- 1.0354 1.0380 1.0424 Frc consts -- 5.6595 5.6875 5.7224 IR Inten -- 16.8783 23.1542 14.3672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 2 1 -0.18 0.10 -0.36 -0.18 0.10 -0.36 0.15 -0.08 0.30 3 1 0.19 0.20 0.07 0.21 0.23 0.08 -0.15 -0.16 -0.06 4 1 -0.22 -0.02 0.23 -0.23 -0.02 0.24 0.19 0.02 -0.20 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 0.01 7 1 0.00 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 8 1 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.05 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.01 0.02 -0.02 0.02 0.03 -0.03 12 1 0.05 -0.04 -0.02 0.17 -0.14 -0.07 0.22 -0.18 -0.09 13 1 -0.03 -0.03 0.09 -0.15 -0.12 0.42 -0.23 -0.18 0.64 14 1 -0.03 0.00 -0.03 -0.15 -0.01 -0.13 -0.22 -0.02 -0.20 15 6 -0.03 -0.02 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 16 1 -0.20 0.36 0.01 0.14 -0.25 -0.01 -0.06 0.11 0.00 17 1 0.22 -0.10 0.47 -0.15 0.07 -0.32 0.06 -0.03 0.14 18 1 0.30 0.01 -0.31 -0.22 -0.01 0.22 0.10 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3073.7237 3121.0419 3126.0951 Red. masses -- 1.0598 1.1018 1.1035 Frc consts -- 5.8994 6.3234 6.3536 IR Inten -- 16.9729 4.2938 9.2233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 2 1 0.02 -0.01 0.03 0.21 -0.12 0.41 0.12 -0.06 0.22 3 1 -0.03 -0.03 -0.01 0.13 0.15 0.04 0.07 0.08 0.02 4 1 0.04 0.00 -0.04 -0.32 -0.03 0.31 -0.17 -0.01 0.16 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 -0.07 0.00 -0.02 0.00 0.01 -0.06 0.01 7 1 -0.06 0.58 0.27 -0.02 0.16 0.08 -0.05 0.48 0.23 8 1 0.11 -0.53 0.53 -0.02 0.10 -0.10 -0.06 0.29 -0.31 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.04 -0.03 -0.01 0.03 -0.03 -0.01 13 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 14 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.02 0.06 -0.01 0.03 -0.05 16 1 -0.01 0.03 0.00 -0.07 0.13 0.02 0.12 -0.23 -0.02 17 1 0.01 0.00 0.03 -0.21 0.09 -0.43 0.20 -0.08 0.41 18 1 0.03 0.00 -0.03 0.33 0.01 -0.32 -0.23 0.00 0.21 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3127.5771 3133.8522 3137.8195 Red. masses -- 1.1032 1.1010 1.1026 Frc consts -- 6.3582 6.3707 6.3961 IR Inten -- 27.7490 21.1710 32.1563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.06 -0.04 0.02 0.02 0.01 0.00 2 1 -0.21 0.12 -0.40 0.00 -0.01 0.03 0.00 0.01 -0.01 3 1 -0.21 -0.23 -0.07 0.40 0.44 0.16 -0.10 -0.12 -0.04 4 1 0.21 0.02 -0.20 0.37 0.02 -0.40 -0.10 0.00 0.10 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.05 0.43 0.21 -0.01 0.11 0.05 -0.01 0.11 0.06 8 1 -0.06 0.29 -0.31 -0.01 0.07 -0.07 -0.01 0.07 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.02 12 1 -0.06 0.05 0.02 0.26 -0.22 -0.09 -0.11 0.09 0.04 13 1 -0.02 -0.01 0.05 0.08 0.07 -0.22 -0.03 -0.03 0.09 14 1 0.03 0.00 0.02 -0.14 -0.01 -0.11 0.08 0.01 0.06 15 6 -0.01 0.00 0.04 0.02 -0.02 0.00 0.06 -0.06 -0.02 16 1 0.01 -0.02 0.01 -0.11 0.21 0.01 -0.35 0.68 0.02 17 1 -0.11 0.05 -0.23 -0.04 0.02 -0.09 -0.06 0.02 -0.15 18 1 0.23 0.01 -0.22 -0.07 0.00 0.07 -0.37 -0.03 0.37 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 -- 3143.0995 3172.9621 3820.9841 Red. masses -- 1.0924 1.1021 1.0683 Frc consts -- 6.3587 6.5376 9.1899 IR Inten -- 15.7012 4.8044 48.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 1 -0.04 0.03 -0.09 -0.01 0.01 -0.02 0.00 0.00 0.00 3 1 -0.29 -0.31 -0.11 -0.07 -0.07 -0.02 0.00 0.00 0.00 4 1 -0.15 -0.01 0.17 -0.02 0.00 0.02 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 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.02 0.07 -0.08 0.03 -0.03 0.00 0.00 0.00 12 1 0.40 -0.34 -0.14 0.47 -0.40 -0.18 0.00 0.00 0.00 13 1 0.14 0.12 -0.38 -0.03 0.00 0.03 0.00 0.00 0.00 14 1 -0.40 -0.04 -0.33 0.56 0.06 0.50 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 0.03 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 0.05 -0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.78 0.61 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 -- 621.051321869.337632085.62628 X 0.99981 0.01471 0.01317 Y -0.01486 0.99983 0.01133 Z -0.01300 -0.01152 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13946 0.04633 0.04153 Rotational constants (GHZ): 2.90595 0.96544 0.86532 1 imaginary frequencies ignored. Zero-point vibrational energy 483806.5 (Joules/Mol) 115.63252 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.16 122.64 199.08 281.79 321.78 (Kelvin) 338.42 357.47 387.78 442.09 470.40 510.28 572.57 593.85 663.79 753.78 880.83 909.60 1139.49 1249.95 1287.77 1319.93 1350.19 1396.96 1411.63 1448.75 1469.56 1545.53 1611.37 1724.23 1754.97 1766.27 1805.97 1830.15 1907.60 1929.23 2018.39 2029.32 2038.21 2045.25 2123.67 2128.74 2143.49 2146.97 2156.21 2163.36 2180.79 2663.99 4382.34 4387.71 4391.70 4422.40 4490.48 4497.75 4499.88 4508.91 4514.62 4522.21 4565.18 5497.54 Zero-point correction= 0.184272 (Hartree/Particle) Thermal correction to Energy= 0.195045 Thermal correction to Enthalpy= 0.195989 Thermal correction to Gibbs Free Energy= 0.148119 Sum of electronic and zero-point Energies= -461.805283 Sum of electronic and thermal Energies= -461.794511 Sum of electronic and thermal Enthalpies= -461.793566 Sum of electronic and thermal Free Energies= -461.841436 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.392 39.892 100.750 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.272 Vibrational 120.615 33.931 29.531 Vibration 1 0.598 1.968 4.125 Vibration 2 0.601 1.959 3.767 Vibration 3 0.614 1.915 2.826 Vibration 4 0.636 1.846 2.172 Vibration 5 0.649 1.805 1.929 Vibration 6 0.655 1.787 1.839 Vibration 7 0.662 1.765 1.742 Vibration 8 0.674 1.729 1.599 Vibration 9 0.697 1.660 1.377 Vibration 10 0.711 1.622 1.275 Vibration 11 0.731 1.566 1.145 Vibration 12 0.764 1.475 0.970 Vibration 13 0.777 1.443 0.917 Vibration 14 0.819 1.336 0.762 Vibration 15 0.879 1.197 0.601 Vibration 16 0.971 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.741356D-68 -68.129973 -156.875060 Total V=0 0.425747D+17 16.629151 38.290036 Vib (Bot) 0.110273D-81 -81.957531 -188.714190 Vib (Bot) 1 0.290434D+01 0.463047 1.066206 Vib (Bot) 2 0.241412D+01 0.382759 0.881335 Vib (Bot) 3 0.147015D+01 0.167360 0.385361 Vib (Bot) 4 0.101966D+01 0.008457 0.019474 Vib (Bot) 5 0.883079D+00 -0.054000 -0.124341 Vib (Bot) 6 0.835433D+00 -0.078089 -0.179806 Vib (Bot) 7 0.786126D+00 -0.104508 -0.240638 Vib (Bot) 8 0.717224D+00 -0.144345 -0.332367 Vib (Bot) 9 0.616376D+00 -0.210154 -0.483897 Vib (Bot) 10 0.572566D+00 -0.242174 -0.557627 Vib (Bot) 11 0.518629D+00 -0.285143 -0.656566 Vib (Bot) 12 0.448551D+00 -0.348188 -0.801733 Vib (Bot) 13 0.427766D+00 -0.368794 -0.849179 Vib (Bot) 14 0.368253D+00 -0.433853 -0.998984 Vib (Bot) 15 0.306997D+00 -0.512866 -1.180918 Vib (Bot) 16 0.240835D+00 -0.618280 -1.423642 Vib (V=0) 0.633276D+03 2.801593 6.450907 Vib (V=0) 1 0.344706D+01 0.537449 1.237523 Vib (V=0) 2 0.296536D+01 0.472077 1.086997 Vib (V=0) 3 0.205285D+01 0.312356 0.719227 Vib (V=0) 4 0.163566D+01 0.213692 0.492044 Vib (V=0) 5 0.151480D+01 0.180357 0.415287 Vib (V=0) 6 0.147363D+01 0.168387 0.387726 Vib (V=0) 7 0.143166D+01 0.155841 0.358836 Vib (V=0) 8 0.137431D+01 0.138083 0.317948 Vib (V=0) 9 0.129367D+01 0.111825 0.257487 Vib (V=0) 10 0.126015D+01 0.100423 0.231233 Vib (V=0) 11 0.122040D+01 0.086502 0.199179 Vib (V=0) 12 0.117171D+01 0.068821 0.158466 Vib (V=0) 13 0.115802D+01 0.063714 0.146707 Vib (V=0) 14 0.112098D+01 0.049596 0.114199 Vib (V=0) 15 0.108673D+01 0.036120 0.083169 Vib (V=0) 16 0.105498D+01 0.023244 0.053521 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.557022D+06 5.745872 13.230360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001881 -0.000001049 0.000000792 2 1 -0.000002390 -0.000002682 0.000000572 3 1 -0.000005038 -0.000001816 -0.000002129 4 1 0.000001529 -0.000000839 0.000002366 5 6 0.000000826 0.000000802 0.000000009 6 6 -0.000001109 0.000005359 0.000001400 7 1 -0.000000180 -0.000001881 0.000002984 8 1 0.000000431 -0.000002708 -0.000002723 9 6 -0.000001875 -0.000003586 0.000003539 10 1 0.000001535 0.000004882 -0.000001699 11 6 -0.000000083 0.000002283 0.000000623 12 1 0.000003504 -0.000000372 -0.000001323 13 1 -0.000001989 0.000001358 -0.000001075 14 1 -0.000000306 0.000001441 -0.000001048 15 6 0.000000524 0.000000190 -0.000001807 16 1 0.000001463 -0.000000969 0.000000804 17 1 0.000000275 -0.000001643 0.000000743 18 1 0.000000943 -0.000001703 0.000001002 19 8 -0.000000242 -0.000003516 0.000001427 20 8 0.000015760 0.000003978 0.000004590 21 8 -0.000011281 -0.000000623 -0.000007505 22 1 -0.000000417 0.000003096 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015760 RMS 0.000003303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015589 RMS 0.000003096 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.33829 0.00158 0.00230 0.00305 0.00393 Eigenvalues --- 0.00537 0.00745 0.01176 0.03587 0.03756 Eigenvalues --- 0.04063 0.04306 0.04379 0.04446 0.04462 Eigenvalues --- 0.04566 0.04607 0.05120 0.05202 0.06225 Eigenvalues --- 0.07430 0.08614 0.09685 0.10982 0.12095 Eigenvalues --- 0.12321 0.12471 0.12915 0.13938 0.14022 Eigenvalues --- 0.14389 0.14833 0.15340 0.17492 0.18704 Eigenvalues --- 0.19617 0.20797 0.22304 0.24677 0.27583 Eigenvalues --- 0.28125 0.28765 0.30500 0.31981 0.33626 Eigenvalues --- 0.33762 0.33881 0.33956 0.34147 0.34297 Eigenvalues --- 0.34351 0.34644 0.34711 0.34791 0.35394 Eigenvalues --- 0.35566 0.37244 0.45935 0.47941 0.52354 Eigenvectors required to have negative eigenvalues: R11 A15 A19 R10 A18 1 -0.67158 0.39920 0.26453 0.14463 -0.14429 A14 D47 D46 A20 D37 1 -0.14282 0.13653 -0.13481 -0.12643 0.11567 Angle between quadratic step and forces= 77.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025744 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R2 2.05855 0.00000 0.00000 -0.00001 -0.00001 2.05855 R3 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R4 2.88789 0.00000 0.00000 -0.00001 -0.00001 2.88788 R5 2.92417 0.00000 0.00000 -0.00001 -0.00001 2.92416 R6 2.88232 0.00000 0.00000 0.00000 0.00000 2.88233 R7 2.67690 0.00000 0.00000 0.00001 0.00001 2.67692 R8 2.05908 0.00000 0.00000 0.00000 0.00000 2.05908 R9 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R10 2.88195 0.00001 0.00000 0.00000 0.00000 2.88195 R11 2.32064 0.00000 0.00000 0.00001 0.00001 2.32066 R12 2.84660 0.00000 0.00000 0.00000 0.00000 2.84660 R13 2.63057 0.00000 0.00000 0.00001 0.00001 2.63058 R14 2.05488 0.00000 0.00000 -0.00001 -0.00001 2.05487 R15 2.06496 0.00000 0.00000 0.00000 0.00000 2.06496 R16 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R17 2.05829 0.00000 0.00000 0.00000 0.00000 2.05830 R18 2.06230 0.00000 0.00000 0.00000 0.00000 2.06230 R19 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 R20 2.68900 -0.00002 0.00000 -0.00005 -0.00005 2.68895 R21 1.82052 0.00000 0.00000 0.00000 0.00000 1.82052 A1 1.89233 0.00000 0.00000 -0.00001 -0.00001 1.89232 A2 1.89448 0.00000 0.00000 0.00001 0.00001 1.89449 A3 1.93765 0.00000 0.00000 -0.00001 -0.00001 1.93764 A4 1.88227 0.00000 0.00000 0.00000 0.00000 1.88228 A5 1.93915 0.00000 0.00000 0.00004 0.00004 1.93919 A6 1.91649 0.00000 0.00000 -0.00003 -0.00003 1.91646 A7 1.95308 0.00001 0.00000 0.00004 0.00004 1.95312 A8 1.92561 -0.00001 0.00000 -0.00002 -0.00002 1.92559 A9 1.92395 0.00000 0.00000 0.00001 0.00001 1.92395 A10 1.94940 0.00000 0.00000 -0.00002 -0.00002 1.94939 A11 1.82442 0.00000 0.00000 -0.00001 -0.00001 1.82440 A12 1.88373 0.00000 0.00000 0.00001 0.00001 1.88374 A13 1.91965 -0.00001 0.00000 -0.00005 -0.00005 1.91961 A14 1.97519 0.00000 0.00000 0.00004 0.00004 1.97522 A15 1.82318 0.00001 0.00000 0.00002 0.00002 1.82320 A16 1.88699 0.00000 0.00000 -0.00001 -0.00001 1.88699 A17 1.89015 0.00000 0.00000 -0.00004 -0.00004 1.89011 A18 1.96682 0.00000 0.00000 0.00004 0.00004 1.96686 A19 1.67398 0.00000 0.00000 -0.00001 -0.00001 1.67397 A20 2.06249 0.00001 0.00000 0.00005 0.00005 2.06253 A21 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A22 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A23 1.90416 0.00000 0.00000 0.00001 0.00001 1.90417 A24 2.00793 0.00000 0.00000 -0.00003 -0.00003 2.00790 A25 1.91665 0.00000 0.00000 0.00003 0.00003 1.91668 A26 1.90713 0.00000 0.00000 0.00000 0.00000 1.90713 A27 1.94551 0.00000 0.00000 -0.00002 -0.00002 1.94548 A28 1.89555 0.00000 0.00000 0.00000 0.00000 1.89554 A29 1.89921 0.00000 0.00000 -0.00001 -0.00001 1.89920 A30 1.89905 0.00000 0.00000 0.00001 0.00001 1.89906 A31 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 A32 1.92586 0.00000 0.00000 0.00000 0.00000 1.92586 A33 1.92806 0.00000 0.00000 0.00001 0.00001 1.92807 A34 1.90055 0.00000 0.00000 0.00000 0.00000 1.90055 A35 1.89521 0.00000 0.00000 0.00000 0.00000 1.89521 A36 1.89004 0.00000 0.00000 0.00000 0.00000 1.89004 A37 1.92422 0.00000 0.00000 0.00001 0.00001 1.92423 A38 1.76110 0.00000 0.00000 0.00001 0.00001 1.76111 D1 1.11901 0.00000 0.00000 0.00053 0.00053 1.11954 D2 -1.06294 0.00000 0.00000 0.00054 0.00054 -1.06240 D3 3.14142 0.00000 0.00000 0.00054 0.00054 -3.14123 D4 -0.98837 0.00000 0.00000 0.00053 0.00053 -0.98784 D5 3.11287 0.00000 0.00000 0.00054 0.00054 3.11340 D6 1.03404 0.00000 0.00000 0.00054 0.00054 1.03458 D7 -3.06915 0.00000 0.00000 0.00052 0.00052 -3.06863 D8 1.03209 0.00000 0.00000 0.00053 0.00053 1.03261 D9 -1.04674 0.00000 0.00000 0.00053 0.00053 -1.04621 D10 -2.59069 0.00000 0.00000 0.00002 0.00002 -2.59067 D11 -0.47820 0.00000 0.00000 0.00000 0.00000 -0.47820 D12 1.66743 0.00000 0.00000 0.00008 0.00008 1.66751 D13 -0.42197 0.00000 0.00000 0.00000 0.00000 -0.42197 D14 1.69052 0.00000 0.00000 -0.00001 -0.00001 1.69051 D15 -2.44704 0.00000 0.00000 0.00007 0.00007 -2.44697 D16 1.61042 0.00000 0.00000 0.00000 0.00000 1.61041 D17 -2.56028 0.00000 0.00000 -0.00002 -0.00002 -2.56030 D18 -0.41465 0.00000 0.00000 0.00006 0.00006 -0.41459 D19 -3.09432 0.00000 0.00000 0.00009 0.00009 -3.09423 D20 1.08937 0.00000 0.00000 0.00009 0.00009 1.08946 D21 -1.00007 0.00000 0.00000 0.00009 0.00009 -0.99998 D22 1.00482 0.00000 0.00000 0.00007 0.00007 1.00489 D23 -1.09467 0.00000 0.00000 0.00007 0.00007 -1.09460 D24 3.09908 0.00000 0.00000 0.00007 0.00007 3.09915 D25 -0.99121 0.00000 0.00000 0.00009 0.00009 -0.99112 D26 -3.09070 0.00000 0.00000 0.00009 0.00009 -3.09061 D27 1.10305 0.00000 0.00000 0.00009 0.00009 1.10314 D28 0.28294 0.00000 0.00000 -0.00009 -0.00009 0.28285 D29 -1.74510 -0.00001 0.00000 -0.00009 -0.00009 -1.74519 D30 2.23880 0.00000 0.00000 -0.00009 -0.00009 2.23871 D31 -1.76257 0.00000 0.00000 -0.00003 -0.00003 -1.76260 D32 2.49258 0.00000 0.00000 -0.00003 -0.00003 2.49255 D33 0.19329 0.00000 0.00000 -0.00003 -0.00003 0.19327 D34 2.43400 0.00000 0.00000 -0.00002 -0.00002 2.43399 D35 0.40596 0.00000 0.00000 -0.00001 -0.00001 0.40595 D36 -1.89332 0.00000 0.00000 -0.00001 -0.00001 -1.89334 D37 0.93225 0.00000 0.00000 0.00033 0.00033 0.93257 D38 -1.14522 0.00000 0.00000 0.00032 0.00032 -1.14490 D39 3.03837 0.00000 0.00000 0.00032 0.00032 3.03869 D40 -0.96092 0.00000 0.00000 0.00032 0.00032 -0.96060 D41 -3.03839 0.00000 0.00000 0.00031 0.00031 -3.03808 D42 1.14520 0.00000 0.00000 0.00032 0.00032 1.14552 D43 -3.11640 0.00000 0.00000 0.00034 0.00034 -3.11606 D44 1.08931 0.00000 0.00000 0.00033 0.00033 1.08964 D45 -1.01028 0.00000 0.00000 0.00033 0.00033 -1.00995 D46 -3.07057 0.00000 0.00000 0.00025 0.00025 -3.07032 D47 -1.27821 0.00000 0.00000 0.00024 0.00024 -1.27797 D48 0.88359 0.00000 0.00000 0.00021 0.00021 0.88380 D49 1.83533 0.00000 0.00000 -0.00036 -0.00036 1.83497 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-6.748622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5282 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5474 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4166 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0896 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5251 -DE/DX = 0.0 ! ! R11 R(9,10) 1.228 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5064 -DE/DX = 0.0 ! ! R13 R(9,20) 1.392 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0874 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0927 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0892 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0913 -DE/DX = 0.0 ! ! R19 R(15,18) 1.09 -DE/DX = 0.0 ! ! R20 R(20,21) 1.423 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9634 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4227 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5458 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0193 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8463 -DE/DX = 0.0 ! ! A5 A(3,1,5) 111.1049 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.8065 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.9033 -DE/DX = 0.0 ! ! A8 A(1,5,15) 110.3295 -DE/DX = 0.0 ! ! A9 A(1,5,19) 110.2339 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.6927 -DE/DX = 0.0 ! ! A11 A(6,5,19) 104.5314 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.9297 -DE/DX = 0.0 ! ! A13 A(5,6,7) 109.9881 -DE/DX = 0.0 ! ! A14 A(5,6,8) 113.1699 -DE/DX = 0.0 ! ! A15 A(5,6,9) 104.4606 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1168 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.2976 -DE/DX = 0.0 ! ! A18 A(8,6,9) 112.6905 -DE/DX = 0.0 ! ! A19 A(6,9,10) 95.912 -DE/DX = 0.0 ! ! A20 A(6,9,11) 118.1718 -DE/DX = 0.0 ! ! A21 A(6,9,20) 106.9866 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.7842 -DE/DX = 0.0 ! ! A23 A(10,9,20) 109.1006 -DE/DX = 0.0 ! ! A24 A(11,9,20) 115.046 -DE/DX = 0.0 ! ! A25 A(9,11,12) 109.8161 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.2706 -DE/DX = 0.0 ! ! A27 A(9,11,14) 111.4693 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.6069 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8166 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.8078 -DE/DX = 0.0 ! ! A31 A(5,15,16) 110.2006 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.3439 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.4697 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8933 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.5875 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.2915 -DE/DX = 0.0 ! ! A37 A(9,20,21) 110.2497 -DE/DX = 0.0 ! ! A38 A(20,21,22) 100.9034 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 64.1145 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) -60.902 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) -180.01 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.6295 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 178.3541 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) 59.2461 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -175.8493 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) 59.1342 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) -59.9737 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) -148.4356 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -27.3989 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 95.5365 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -24.1771 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 96.8596 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -140.205 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 92.2701 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -146.6932 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -23.7578 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) -177.2916 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) 62.4162 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) -57.2995 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 57.572 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -62.7202 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.5641 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -56.7919 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -177.0841 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) 63.2002 -DE/DX = 0.0 ! ! D28 D(5,6,9,10) 16.2114 -DE/DX = 0.0 ! ! D29 D(5,6,9,11) -99.9867 -DE/DX = 0.0 ! ! D30 D(5,6,9,20) 128.2738 -DE/DX = 0.0 ! ! D31 D(7,6,9,10) -100.9876 -DE/DX = 0.0 ! ! D32 D(7,6,9,11) 142.8143 -DE/DX = 0.0 ! ! D33 D(7,6,9,20) 11.0748 -DE/DX = 0.0 ! ! D34 D(8,6,9,10) 139.458 -DE/DX = 0.0 ! ! D35 D(8,6,9,11) 23.2599 -DE/DX = 0.0 ! ! D36 D(8,6,9,20) -108.4795 -DE/DX = 0.0 ! ! D37 D(6,9,11,12) 53.4137 -DE/DX = 0.0 ! ! D38 D(6,9,11,13) -65.6163 -DE/DX = 0.0 ! ! D39 D(6,9,11,14) 174.0857 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) -55.0569 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) -174.087 -DE/DX = 0.0 ! ! D42 D(10,9,11,14) 65.615 -DE/DX = 0.0 ! ! D43 D(20,9,11,12) -178.5569 -DE/DX = 0.0 ! ! D44 D(20,9,11,13) 62.4131 -DE/DX = 0.0 ! ! D45 D(20,9,11,14) -57.8849 -DE/DX = 0.0 ! ! D46 D(6,9,20,21) -175.9308 -DE/DX = 0.0 ! ! D47 D(10,9,20,21) -73.2359 -DE/DX = 0.0 ! ! D48 D(11,9,20,21) 50.6261 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 31 07:45:12 2018.