Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9491245/Gau-34488.inp" -scrdir="/scratch/9491245/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34510. 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 2-Apr-2018 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=24-mha-16ooh-f07-avtz.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- M007 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 2.05417 -1.40474 -0.5789 1 1.90143 -2.39528 -0.13786 1 1.92104 -1.48525 -1.66305 1 3.08406 -1.09271 -0.37695 6 1.05875 -0.41147 0.026 6 -0.37775 -0.75477 -0.43119 1 -0.46589 -1.8426 -0.3032 1 -0.45475 -0.56161 -1.50934 6 -1.59298 -0.11919 0.27369 1 -1.45832 -0.20104 1.36479 6 -2.87802 -0.85353 -0.10396 1 -2.85287 -1.89645 0.23325 1 -3.73585 -0.35792 0.36169 1 -3.02541 -0.83732 -1.19044 6 1.23905 -0.28006 1.53659 1 0.65822 0.55134 1.94305 1 0.90955 -1.20277 2.02715 1 2.29391 -0.11756 1.78175 8 1.52249 0.87385 -0.61 8 0.92072 1.96158 -0.17463 1 -0.95952 1.72795 0.04473 8 -1.79757 1.2463 -0.07899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.095 estimate D2E/DX2 ! ! R2 R(1,3) 1.0953 estimate D2E/DX2 ! ! R3 R(1,4) 1.0949 estimate D2E/DX2 ! ! R4 R(1,5) 1.5308 estimate D2E/DX2 ! ! R5 R(5,6) 1.5461 estimate D2E/DX2 ! ! R6 R(5,15) 1.527 estimate D2E/DX2 ! ! R7 R(5,19) 1.5072 estimate D2E/DX2 ! ! R8 R(6,7) 1.0989 estimate D2E/DX2 ! ! R9 R(6,8) 1.098 estimate D2E/DX2 ! ! R10 R(6,9) 1.5419 estimate D2E/DX2 ! ! R11 R(9,10) 1.1024 estimate D2E/DX2 ! ! R12 R(9,11) 1.5275 estimate D2E/DX2 ! ! R13 R(9,22) 1.4251 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0947 estimate D2E/DX2 ! ! R16 R(11,14) 1.0966 estimate D2E/DX2 ! ! R17 R(15,16) 1.0926 estimate D2E/DX2 ! ! R18 R(15,17) 1.0957 estimate D2E/DX2 ! ! R19 R(15,18) 1.0951 estimate D2E/DX2 ! ! R20 R(19,20) 1.3171 estimate D2E/DX2 ! ! R21 R(21,22) 0.9745 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.3758 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3434 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.7 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5332 estimate D2E/DX2 ! ! A5 A(3,1,5) 111.0883 estimate D2E/DX2 ! ! A6 A(4,1,5) 110.7226 estimate D2E/DX2 ! ! A7 A(1,5,6) 110.0747 estimate D2E/DX2 ! ! A8 A(1,5,15) 111.7138 estimate D2E/DX2 ! ! A9 A(1,5,19) 100.75 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.9196 estimate D2E/DX2 ! ! A11 A(6,5,19) 110.5149 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.9225 estimate D2E/DX2 ! ! A13 A(5,6,7) 105.0634 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.448 estimate D2E/DX2 ! ! A15 A(5,6,9) 120.3678 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.4326 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.9541 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.7284 estimate D2E/DX2 ! ! A19 A(6,9,10) 108.9996 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.5996 estimate D2E/DX2 ! ! A21 A(6,9,22) 113.2647 estimate D2E/DX2 ! ! A22 A(10,9,11) 108.1657 estimate D2E/DX2 ! ! A23 A(10,9,22) 109.4887 estimate D2E/DX2 ! ! A24 A(11,9,22) 106.1825 estimate D2E/DX2 ! ! A25 A(9,11,12) 111.2218 estimate D2E/DX2 ! ! A26 A(9,11,13) 109.6592 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.5449 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.5307 estimate D2E/DX2 ! ! A29 A(12,11,14) 108.7777 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.0252 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.7604 estimate D2E/DX2 ! ! A32 A(5,15,17) 109.568 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.3634 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3227 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.4134 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.3246 estimate D2E/DX2 ! ! A37 A(5,19,20) 115.1007 estimate D2E/DX2 ! ! A38 A(9,22,21) 108.5856 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -68.2928 estimate D2E/DX2 ! ! D2 D(2,1,5,15) 60.639 estimate D2E/DX2 ! ! D3 D(2,1,5,19) 175.017 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 51.5063 estimate D2E/DX2 ! ! D5 D(3,1,5,15) -179.5619 estimate D2E/DX2 ! ! D6 D(3,1,5,19) -65.1839 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 172.1786 estimate D2E/DX2 ! ! D8 D(4,1,5,15) -58.8896 estimate D2E/DX2 ! ! D9 D(4,1,5,19) 55.4884 estimate D2E/DX2 ! ! D10 D(1,5,6,7) 45.7067 estimate D2E/DX2 ! ! D11 D(1,5,6,8) -67.7842 estimate D2E/DX2 ! ! D12 D(1,5,6,9) 166.2174 estimate D2E/DX2 ! ! D13 D(15,5,6,7) -81.4593 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 165.0499 estimate D2E/DX2 ! ! D15 D(15,5,6,9) 39.0514 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 156.1194 estimate D2E/DX2 ! ! D17 D(19,5,6,8) 42.6285 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -83.3699 estimate D2E/DX2 ! ! D19 D(1,5,15,16) 169.8185 estimate D2E/DX2 ! ! D20 D(1,5,15,17) -70.1071 estimate D2E/DX2 ! ! D21 D(1,5,15,18) 49.0921 estimate D2E/DX2 ! ! D22 D(6,5,15,16) -63.8536 estimate D2E/DX2 ! ! D23 D(6,5,15,17) 56.2208 estimate D2E/DX2 ! ! D24 D(6,5,15,18) 175.42 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 59.9535 estimate D2E/DX2 ! ! D26 D(19,5,15,17) -179.9722 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -60.7729 estimate D2E/DX2 ! ! D28 D(1,5,19,20) -173.7776 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 69.8583 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -56.5717 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -47.2021 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -165.9966 estimate D2E/DX2 ! ! D33 D(5,6,9,22) 74.946 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 72.3706 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -46.4239 estimate D2E/DX2 ! ! D36 D(7,6,9,22) -165.4813 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -173.0704 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 68.1351 estimate D2E/DX2 ! ! D39 D(8,6,9,22) -50.9223 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 62.9421 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -177.0076 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -58.0086 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -56.3573 estimate D2E/DX2 ! ! D44 D(10,9,11,13) 63.693 estimate D2E/DX2 ! ! D45 D(10,9,11,14) -177.308 estimate D2E/DX2 ! ! D46 D(22,9,11,12) -173.7977 estimate D2E/DX2 ! ! D47 D(22,9,11,13) -53.7475 estimate D2E/DX2 ! ! D48 D(22,9,11,14) 65.2516 estimate D2E/DX2 ! ! D49 D(6,9,22,21) -51.5154 estimate D2E/DX2 ! ! D50 D(10,9,22,21) 70.3595 estimate D2E/DX2 ! ! D51 D(11,9,22,21) -173.0855 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054166 -1.404743 -0.578902 2 1 0 1.901430 -2.395278 -0.137857 3 1 0 1.921042 -1.485254 -1.663050 4 1 0 3.084060 -1.092706 -0.376949 5 6 0 1.058749 -0.411472 0.025999 6 6 0 -0.377753 -0.754769 -0.431186 7 1 0 -0.465885 -1.842597 -0.303203 8 1 0 -0.454750 -0.561607 -1.509337 9 6 0 -1.592980 -0.119185 0.273687 10 1 0 -1.458315 -0.201040 1.364792 11 6 0 -2.878016 -0.853533 -0.103962 12 1 0 -2.852871 -1.896446 0.233254 13 1 0 -3.735850 -0.357917 0.361685 14 1 0 -3.025413 -0.837322 -1.190444 15 6 0 1.239051 -0.280064 1.536593 16 1 0 0.658217 0.551335 1.943050 17 1 0 0.909553 -1.202771 2.027154 18 1 0 2.293905 -0.117559 1.781748 19 8 0 1.522486 0.873852 -0.610000 20 8 0 0.920716 1.961575 -0.174632 21 1 0 -0.959522 1.727950 0.044729 22 8 0 -1.797566 1.246299 -0.078986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094992 0.000000 3 H 1.095254 1.776159 0.000000 4 H 1.094913 1.775520 1.777853 0.000000 5 C 1.530800 2.161584 2.179322 2.174473 0.000000 6 C 2.521610 2.823471 2.708423 3.478691 1.546095 7 H 2.572622 2.436591 2.770252 3.629034 2.116838 8 H 2.805574 3.285558 2.553652 3.753338 2.161128 9 C 3.959955 4.190569 4.238566 4.821387 2.679263 10 H 4.190987 4.284918 4.715622 4.945897 2.858716 11 C 4.985561 5.022074 5.085350 5.973113 3.963638 12 H 4.998038 4.794782 5.153183 6.022084 4.189138 13 H 5.958593 6.014924 6.113172 6.899034 4.806634 14 H 5.147628 5.273419 5.011047 6.168683 4.282693 15 C 2.530738 2.777888 3.486447 2.779584 1.526981 16 H 3.483555 3.815532 4.329709 3.737644 2.182317 17 H 2.853500 2.663300 3.836732 3.243502 2.157089 18 H 2.699442 3.004484 3.725084 2.497044 2.166714 19 O 2.340010 3.324715 2.614028 2.521939 1.507184 20 O 3.574946 4.466018 3.885443 3.748283 2.385510 21 H 4.391469 5.021891 4.640995 4.948178 2.941240 22 O 4.702529 5.191062 4.878390 5.421254 3.304204 6 7 8 9 10 6 C 0.000000 7 H 1.098871 0.000000 8 H 1.098021 1.759494 0.000000 9 C 1.541943 2.138526 2.161129 0.000000 10 H 2.167895 2.542014 3.065578 1.102427 0.000000 11 C 2.523518 2.614636 2.816473 1.527483 2.144420 12 H 2.805551 2.447118 3.251062 2.178903 2.469730 13 H 3.473176 3.652263 3.782569 2.157922 2.493592 14 H 2.755611 2.889456 2.604999 2.170545 3.064291 15 C 2.590667 2.955193 3.496558 3.105030 2.703987 16 H 2.901058 3.469895 3.794247 2.881711 2.319517 17 H 2.810925 2.780606 3.844370 3.242141 2.654993 18 H 3.527162 3.865128 4.310861 4.169188 3.776238 19 O 2.509041 3.380361 2.603615 3.387204 3.733681 20 O 3.021650 4.051039 3.168563 3.293815 3.564620 21 H 2.594002 3.621262 2.812825 1.966113 2.390055 22 O 2.478747 3.371191 2.667880 1.425054 2.072288 11 12 13 14 15 11 C 0.000000 12 H 1.096364 0.000000 13 H 1.094688 1.778544 0.000000 14 H 1.096555 1.782815 1.773035 0.000000 15 C 4.468840 4.588596 5.112349 5.092438 0.000000 16 H 4.320747 4.608988 4.757655 5.031529 1.092611 17 H 4.359966 4.225529 5.006729 5.096121 1.095722 18 H 5.553947 5.661411 6.199379 6.135726 1.095092 19 O 4.754403 5.246844 5.487397 4.893712 2.453512 20 O 4.728656 5.412084 5.229846 4.943443 2.838058 21 H 3.219749 4.093478 3.487019 3.517695 3.330391 22 O 2.361629 3.329866 2.554338 2.661658 3.763100 16 17 18 19 20 16 H 0.000000 17 H 1.774016 0.000000 18 H 1.774518 1.776046 0.000000 19 O 2.714598 3.412130 2.701563 0.000000 20 O 2.557784 3.855006 3.167944 1.317123 0.000000 21 H 2.757739 4.001572 4.124067 2.705276 1.907353 22 O 3.256144 4.214530 4.697081 3.382815 2.812441 21 22 21 H 0.000000 22 O 0.974480 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 2.054166 -1.404743 -0.578902 2 1 0 1.901430 -2.395278 -0.137857 3 1 0 1.921042 -1.485254 -1.663050 4 1 0 3.084060 -1.092706 -0.376949 5 6 0 1.058749 -0.411472 0.025999 6 6 0 -0.377753 -0.754769 -0.431186 7 1 0 -0.465885 -1.842597 -0.303203 8 1 0 -0.454750 -0.561607 -1.509337 9 6 0 -1.592980 -0.119185 0.273687 10 1 0 -1.458315 -0.201040 1.364792 11 6 0 -2.878016 -0.853533 -0.103962 12 1 0 -2.852871 -1.896446 0.233254 13 1 0 -3.735850 -0.357916 0.361685 14 1 0 -3.025413 -0.837322 -1.190444 15 6 0 1.239051 -0.280064 1.536593 16 1 0 0.658217 0.551335 1.943050 17 1 0 0.909553 -1.202771 2.027154 18 1 0 2.293905 -0.117559 1.781748 19 8 0 1.522486 0.873852 -0.610000 20 8 0 0.920716 1.961575 -0.174632 21 1 0 -0.959522 1.727950 0.044729 22 8 0 -1.797566 1.246299 -0.078986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2503316 1.1567452 0.9401861 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 507.1053755316 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 = 507.0903404930 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.049181254 A.U. after 19 cycles NFock= 19 Conv=0.45D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38006 -19.33589 -19.23779 -10.38016 -10.34255 Alpha occ. eigenvalues -- -10.30230 -10.30012 -10.29889 -10.27562 -1.30189 Alpha occ. eigenvalues -- -1.11149 -1.00363 -0.90031 -0.86322 -0.81397 Alpha occ. eigenvalues -- -0.79714 -0.70268 -0.67083 -0.61508 -0.60726 Alpha occ. eigenvalues -- -0.60157 -0.58730 -0.55616 -0.52744 -0.50966 Alpha occ. eigenvalues -- -0.49784 -0.49577 -0.48954 -0.46833 -0.46704 Alpha occ. eigenvalues -- -0.45981 -0.44582 -0.43811 -0.40438 -0.37839 Alpha occ. eigenvalues -- -0.37447 -0.35128 Alpha virt. eigenvalues -- 0.02487 0.03441 0.03491 0.04309 0.05100 Alpha virt. eigenvalues -- 0.05249 0.05829 0.05941 0.06713 0.07476 Alpha virt. eigenvalues -- 0.07704 0.08061 0.09181 0.10099 0.10705 Alpha virt. eigenvalues -- 0.10974 0.11366 0.11601 0.12083 0.12278 Alpha virt. eigenvalues -- 0.12648 0.13175 0.13504 0.14139 0.14406 Alpha virt. eigenvalues -- 0.14653 0.14989 0.15386 0.16111 0.16559 Alpha virt. eigenvalues -- 0.16822 0.17453 0.17733 0.17894 0.18193 Alpha virt. eigenvalues -- 0.19954 0.20430 0.20691 0.21086 0.21422 Alpha virt. eigenvalues -- 0.21787 0.22367 0.23388 0.23881 0.24017 Alpha virt. eigenvalues -- 0.24111 0.24531 0.25148 0.25750 0.26253 Alpha virt. eigenvalues -- 0.26813 0.27150 0.27448 0.27977 0.28297 Alpha virt. eigenvalues -- 0.29214 0.29521 0.29684 0.30202 0.31179 Alpha virt. eigenvalues -- 0.31612 0.32021 0.32385 0.32760 0.33419 Alpha virt. eigenvalues -- 0.33834 0.33960 0.34485 0.35084 0.35310 Alpha virt. eigenvalues -- 0.35576 0.36169 0.36837 0.37555 0.37695 Alpha virt. eigenvalues -- 0.37946 0.38286 0.38465 0.38896 0.39118 Alpha virt. eigenvalues -- 0.39755 0.40354 0.41372 0.41626 0.41873 Alpha virt. eigenvalues -- 0.42265 0.42663 0.43459 0.43603 0.44149 Alpha virt. eigenvalues -- 0.44395 0.45423 0.45596 0.45779 0.46279 Alpha virt. eigenvalues -- 0.46486 0.46732 0.47386 0.47551 0.48188 Alpha virt. eigenvalues -- 0.48855 0.49342 0.49690 0.49969 0.50608 Alpha virt. eigenvalues -- 0.50905 0.51921 0.52462 0.52641 0.53139 Alpha virt. eigenvalues -- 0.53629 0.53963 0.55058 0.55601 0.56334 Alpha virt. eigenvalues -- 0.57125 0.57298 0.57824 0.58040 0.58319 Alpha virt. eigenvalues -- 0.58765 0.59658 0.60490 0.60954 0.61580 Alpha virt. eigenvalues -- 0.61974 0.62335 0.62715 0.63594 0.63762 Alpha virt. eigenvalues -- 0.64738 0.65330 0.66208 0.67373 0.67767 Alpha virt. eigenvalues -- 0.67951 0.68383 0.69327 0.71152 0.71605 Alpha virt. eigenvalues -- 0.71973 0.73091 0.73831 0.74337 0.74757 Alpha virt. eigenvalues -- 0.75205 0.76204 0.76424 0.77098 0.78099 Alpha virt. eigenvalues -- 0.78365 0.79083 0.79506 0.80514 0.81283 Alpha virt. eigenvalues -- 0.81410 0.81702 0.82129 0.83407 0.83651 Alpha virt. eigenvalues -- 0.84297 0.85567 0.86126 0.86541 0.87104 Alpha virt. eigenvalues -- 0.87641 0.88239 0.88275 0.89252 0.89570 Alpha virt. eigenvalues -- 0.90581 0.90841 0.91138 0.91647 0.92622 Alpha virt. eigenvalues -- 0.92828 0.92904 0.93406 0.94414 0.94723 Alpha virt. eigenvalues -- 0.95335 0.95940 0.96581 0.97078 0.97809 Alpha virt. eigenvalues -- 0.98206 0.99056 1.00203 1.00370 1.00763 Alpha virt. eigenvalues -- 1.01493 1.02409 1.02793 1.03955 1.04186 Alpha virt. eigenvalues -- 1.04714 1.05655 1.06188 1.06558 1.06956 Alpha virt. eigenvalues -- 1.07674 1.08951 1.09426 1.10042 1.10959 Alpha virt. eigenvalues -- 1.11448 1.11871 1.12009 1.12603 1.13343 Alpha virt. eigenvalues -- 1.14175 1.14477 1.15046 1.16067 1.16747 Alpha virt. eigenvalues -- 1.17208 1.17844 1.19184 1.19883 1.20974 Alpha virt. eigenvalues -- 1.21429 1.22487 1.23181 1.23345 1.23747 Alpha virt. eigenvalues -- 1.24741 1.25232 1.26506 1.26879 1.27379 Alpha virt. eigenvalues -- 1.28568 1.28910 1.29350 1.30177 1.31097 Alpha virt. eigenvalues -- 1.31630 1.32421 1.33498 1.35070 1.35501 Alpha virt. eigenvalues -- 1.36161 1.36499 1.36680 1.37938 1.38824 Alpha virt. eigenvalues -- 1.39610 1.39960 1.40784 1.41544 1.41568 Alpha virt. eigenvalues -- 1.43234 1.44189 1.45025 1.45415 1.45647 Alpha virt. eigenvalues -- 1.46177 1.47382 1.48088 1.48690 1.49626 Alpha virt. eigenvalues -- 1.50096 1.52244 1.52630 1.53264 1.53565 Alpha virt. eigenvalues -- 1.54174 1.54976 1.56022 1.56373 1.57204 Alpha virt. eigenvalues -- 1.57569 1.58272 1.58911 1.59383 1.59942 Alpha virt. eigenvalues -- 1.60212 1.60700 1.62014 1.62089 1.62611 Alpha virt. eigenvalues -- 1.63073 1.63257 1.64360 1.65220 1.65596 Alpha virt. eigenvalues -- 1.65806 1.66385 1.67612 1.68320 1.69297 Alpha virt. eigenvalues -- 1.69390 1.70270 1.71238 1.71946 1.72269 Alpha virt. eigenvalues -- 1.72784 1.73969 1.74859 1.75248 1.75567 Alpha virt. eigenvalues -- 1.76362 1.77402 1.78420 1.78635 1.79667 Alpha virt. eigenvalues -- 1.80283 1.81052 1.81734 1.82866 1.82919 Alpha virt. eigenvalues -- 1.83728 1.85032 1.86029 1.86892 1.87353 Alpha virt. eigenvalues -- 1.87786 1.88709 1.89778 1.90801 1.92902 Alpha virt. eigenvalues -- 1.92958 1.93893 1.94560 1.95494 1.96340 Alpha virt. eigenvalues -- 1.96962 1.97870 1.98916 1.99604 2.00364 Alpha virt. eigenvalues -- 2.01585 2.02686 2.03751 2.04747 2.05752 Alpha virt. eigenvalues -- 2.06178 2.06758 2.07486 2.09103 2.09894 Alpha virt. eigenvalues -- 2.11019 2.12390 2.13025 2.14009 2.15311 Alpha virt. eigenvalues -- 2.16315 2.16885 2.18239 2.18892 2.19715 Alpha virt. eigenvalues -- 2.20039 2.20637 2.22190 2.23135 2.24734 Alpha virt. eigenvalues -- 2.24882 2.26128 2.28564 2.28854 2.30723 Alpha virt. eigenvalues -- 2.31279 2.32468 2.33777 2.34141 2.34791 Alpha virt. eigenvalues -- 2.36543 2.37256 2.38512 2.40515 2.42368 Alpha virt. eigenvalues -- 2.42559 2.44304 2.44719 2.45765 2.49467 Alpha virt. eigenvalues -- 2.49880 2.51447 2.53351 2.54225 2.55342 Alpha virt. eigenvalues -- 2.56358 2.57706 2.60395 2.61687 2.64355 Alpha virt. eigenvalues -- 2.65167 2.67748 2.70270 2.70976 2.72010 Alpha virt. eigenvalues -- 2.73394 2.74809 2.77114 2.79364 2.82252 Alpha virt. eigenvalues -- 2.83800 2.85818 2.89307 2.90994 2.93217 Alpha virt. eigenvalues -- 2.95347 2.96445 2.97798 2.99560 3.01458 Alpha virt. eigenvalues -- 3.02704 3.05561 3.06865 3.09357 3.10712 Alpha virt. eigenvalues -- 3.12152 3.14386 3.18501 3.19152 3.21497 Alpha virt. eigenvalues -- 3.23369 3.24346 3.25509 3.27685 3.29521 Alpha virt. eigenvalues -- 3.30326 3.33002 3.34222 3.35645 3.35903 Alpha virt. eigenvalues -- 3.37236 3.38575 3.41260 3.41852 3.43649 Alpha virt. eigenvalues -- 3.44499 3.45476 3.45941 3.46761 3.47970 Alpha virt. eigenvalues -- 3.49834 3.50716 3.51077 3.52748 3.52989 Alpha virt. eigenvalues -- 3.54150 3.54783 3.56963 3.57463 3.58436 Alpha virt. eigenvalues -- 3.59005 3.60544 3.60997 3.61255 3.61850 Alpha virt. eigenvalues -- 3.63519 3.64417 3.64803 3.66411 3.67888 Alpha virt. eigenvalues -- 3.68976 3.69408 3.70681 3.72050 3.73288 Alpha virt. eigenvalues -- 3.74590 3.75961 3.76215 3.76979 3.78045 Alpha virt. eigenvalues -- 3.79371 3.80798 3.81501 3.83141 3.84033 Alpha virt. eigenvalues -- 3.85341 3.86120 3.87540 3.88954 3.90327 Alpha virt. eigenvalues -- 3.92085 3.92476 3.93642 3.94848 3.95066 Alpha virt. eigenvalues -- 3.96799 3.97212 3.97655 4.00399 4.01937 Alpha virt. eigenvalues -- 4.02913 4.04017 4.04911 4.05376 4.07241 Alpha virt. eigenvalues -- 4.08182 4.09072 4.10584 4.11615 4.11773 Alpha virt. eigenvalues -- 4.13157 4.14707 4.15316 4.16706 4.18147 Alpha virt. eigenvalues -- 4.20298 4.20410 4.21833 4.23544 4.26316 Alpha virt. eigenvalues -- 4.27218 4.28129 4.28785 4.31267 4.33512 Alpha virt. eigenvalues -- 4.34065 4.36261 4.38147 4.39011 4.41038 Alpha virt. eigenvalues -- 4.42203 4.42745 4.43988 4.45366 4.46976 Alpha virt. eigenvalues -- 4.47535 4.49846 4.51292 4.52683 4.52939 Alpha virt. eigenvalues -- 4.53484 4.55052 4.56480 4.57558 4.58528 Alpha virt. eigenvalues -- 4.60410 4.61279 4.61840 4.62859 4.63989 Alpha virt. eigenvalues -- 4.65280 4.65969 4.67685 4.68434 4.71844 Alpha virt. eigenvalues -- 4.72631 4.74864 4.76715 4.77595 4.79699 Alpha virt. eigenvalues -- 4.79758 4.82099 4.83400 4.85106 4.86186 Alpha virt. eigenvalues -- 4.88720 4.89689 4.90468 4.93220 4.94504 Alpha virt. eigenvalues -- 4.95525 4.97193 4.98482 4.99072 5.02073 Alpha virt. eigenvalues -- 5.02703 5.02927 5.05427 5.07296 5.07677 Alpha virt. eigenvalues -- 5.10381 5.11491 5.12726 5.14073 5.14855 Alpha virt. eigenvalues -- 5.16455 5.17825 5.18379 5.19696 5.20598 Alpha virt. eigenvalues -- 5.23265 5.23864 5.25980 5.26653 5.28351 Alpha virt. eigenvalues -- 5.29127 5.30248 5.32522 5.34371 5.34647 Alpha virt. eigenvalues -- 5.36312 5.38193 5.38752 5.42586 5.42705 Alpha virt. eigenvalues -- 5.44429 5.45405 5.50724 5.52276 5.53745 Alpha virt. eigenvalues -- 5.53955 5.56948 5.57512 5.61923 5.63857 Alpha virt. eigenvalues -- 5.66407 5.67159 5.70567 5.74676 5.78425 Alpha virt. eigenvalues -- 5.81041 5.82839 5.83871 5.86292 5.88337 Alpha virt. eigenvalues -- 5.90246 5.91172 5.93602 5.94321 5.96811 Alpha virt. eigenvalues -- 5.98507 5.98847 6.01689 6.05347 6.07858 Alpha virt. eigenvalues -- 6.09724 6.12198 6.26995 6.32784 6.36274 Alpha virt. eigenvalues -- 6.40171 6.43430 6.46885 6.48312 6.53053 Alpha virt. eigenvalues -- 6.54160 6.55575 6.57563 6.58768 6.60199 Alpha virt. eigenvalues -- 6.61619 6.64501 6.65567 6.67474 6.70772 Alpha virt. eigenvalues -- 6.72103 6.73899 6.77644 6.83467 6.84238 Alpha virt. eigenvalues -- 6.90866 6.93345 6.98668 7.04230 7.06899 Alpha virt. eigenvalues -- 7.07264 7.15019 7.16742 7.22919 7.23530 Alpha virt. eigenvalues -- 7.28403 7.31859 7.35405 7.39702 7.46987 Alpha virt. eigenvalues -- 7.52512 7.72807 7.82357 7.95273 7.98708 Alpha virt. eigenvalues -- 8.33650 8.43947 13.87433 15.45988 16.26454 Alpha virt. eigenvalues -- 17.44538 17.69192 17.80150 17.91690 18.35758 Alpha virt. eigenvalues -- 19.47959 Beta occ. eigenvalues -- -19.37058 -19.31956 -19.23760 -10.38051 -10.34255 Beta occ. eigenvalues -- -10.30209 -10.30012 -10.29871 -10.27562 -1.27253 Beta occ. eigenvalues -- -1.11096 -0.98073 -0.88488 -0.85840 -0.81291 Beta occ. eigenvalues -- -0.79649 -0.69919 -0.66382 -0.60967 -0.60131 Beta occ. eigenvalues -- -0.57878 -0.57246 -0.53329 -0.51716 -0.50671 Beta occ. eigenvalues -- -0.49438 -0.49140 -0.47622 -0.46715 -0.46593 Beta occ. eigenvalues -- -0.45887 -0.43757 -0.43300 -0.40166 -0.35840 Beta occ. eigenvalues -- -0.35127 Beta virt. eigenvalues -- -0.04775 0.02485 0.03449 0.03495 0.04323 Beta virt. eigenvalues -- 0.05108 0.05252 0.05856 0.05949 0.06728 Beta virt. eigenvalues -- 0.07481 0.07721 0.08059 0.09225 0.10109 Beta virt. eigenvalues -- 0.10728 0.11021 0.11409 0.11640 0.12100 Beta virt. eigenvalues -- 0.12475 0.12692 0.13192 0.13549 0.14172 Beta virt. eigenvalues -- 0.14489 0.14793 0.14993 0.15394 0.16153 Beta virt. eigenvalues -- 0.16653 0.17041 0.17502 0.17793 0.17896 Beta virt. eigenvalues -- 0.18276 0.20098 0.20560 0.20743 0.21303 Beta virt. eigenvalues -- 0.21450 0.21822 0.22537 0.23441 0.23954 Beta virt. eigenvalues -- 0.24045 0.24257 0.24672 0.25465 0.25953 Beta virt. eigenvalues -- 0.26384 0.26863 0.27191 0.27533 0.28108 Beta virt. eigenvalues -- 0.28377 0.29261 0.29648 0.29697 0.30258 Beta virt. eigenvalues -- 0.31195 0.31640 0.32045 0.32472 0.32799 Beta virt. eigenvalues -- 0.33443 0.33936 0.33982 0.34485 0.35103 Beta virt. eigenvalues -- 0.35330 0.35649 0.36181 0.36881 0.37594 Beta virt. eigenvalues -- 0.37732 0.37952 0.38343 0.38503 0.38923 Beta virt. eigenvalues -- 0.39141 0.39774 0.40356 0.41414 0.41683 Beta virt. eigenvalues -- 0.41882 0.42290 0.42677 0.43471 0.43653 Beta virt. eigenvalues -- 0.44186 0.44404 0.45508 0.45617 0.45799 Beta virt. eigenvalues -- 0.46325 0.46499 0.46761 0.47405 0.47624 Beta virt. eigenvalues -- 0.48223 0.48865 0.49369 0.49710 0.49991 Beta virt. eigenvalues -- 0.50603 0.50972 0.51934 0.52489 0.52696 Beta virt. eigenvalues -- 0.53168 0.53635 0.53964 0.55079 0.55606 Beta virt. eigenvalues -- 0.56396 0.57143 0.57343 0.57843 0.58081 Beta virt. eigenvalues -- 0.58322 0.58788 0.59671 0.60493 0.60992 Beta virt. eigenvalues -- 0.61619 0.62056 0.62362 0.62726 0.63679 Beta virt. eigenvalues -- 0.63829 0.64835 0.65346 0.66253 0.67448 Beta virt. eigenvalues -- 0.67823 0.67978 0.68413 0.69355 0.71231 Beta virt. eigenvalues -- 0.71640 0.72004 0.73201 0.73865 0.74349 Beta virt. eigenvalues -- 0.74869 0.75214 0.76251 0.76485 0.77198 Beta virt. eigenvalues -- 0.78153 0.78543 0.79188 0.79534 0.80589 Beta virt. eigenvalues -- 0.81317 0.81436 0.81764 0.82152 0.83446 Beta virt. eigenvalues -- 0.83709 0.84350 0.85699 0.86216 0.86571 Beta virt. eigenvalues -- 0.87176 0.87692 0.88286 0.88371 0.89324 Beta virt. eigenvalues -- 0.89677 0.90677 0.90902 0.91201 0.91678 Beta virt. eigenvalues -- 0.92652 0.92916 0.93001 0.93458 0.94488 Beta virt. eigenvalues -- 0.94856 0.95368 0.95994 0.96685 0.97163 Beta virt. eigenvalues -- 0.97915 0.98303 0.99091 1.00251 1.00407 Beta virt. eigenvalues -- 1.00829 1.01569 1.02471 1.02819 1.04104 Beta virt. eigenvalues -- 1.04367 1.04783 1.05704 1.06266 1.06635 Beta virt. eigenvalues -- 1.06992 1.07707 1.08991 1.09479 1.10094 Beta virt. eigenvalues -- 1.11006 1.11474 1.11906 1.12163 1.12744 Beta virt. eigenvalues -- 1.13418 1.14284 1.14511 1.15097 1.16092 Beta virt. eigenvalues -- 1.16786 1.17246 1.17914 1.19220 1.19931 Beta virt. eigenvalues -- 1.21046 1.21495 1.22552 1.23215 1.23369 Beta virt. eigenvalues -- 1.23765 1.24795 1.25255 1.26534 1.26990 Beta virt. eigenvalues -- 1.27402 1.28644 1.29056 1.29381 1.30243 Beta virt. eigenvalues -- 1.31134 1.31707 1.32470 1.33543 1.35173 Beta virt. eigenvalues -- 1.35556 1.36259 1.36514 1.36706 1.38032 Beta virt. eigenvalues -- 1.38932 1.39642 1.40087 1.40889 1.41623 Beta virt. eigenvalues -- 1.41662 1.43308 1.44295 1.45257 1.45522 Beta virt. eigenvalues -- 1.45771 1.46233 1.47436 1.48285 1.48707 Beta virt. eigenvalues -- 1.49686 1.50261 1.52375 1.52671 1.53310 Beta virt. eigenvalues -- 1.53599 1.54215 1.54991 1.56131 1.56422 Beta virt. eigenvalues -- 1.57260 1.57757 1.58303 1.58957 1.59510 Beta virt. eigenvalues -- 1.59970 1.60257 1.60729 1.62067 1.62181 Beta virt. eigenvalues -- 1.62709 1.63109 1.63314 1.64394 1.65299 Beta virt. eigenvalues -- 1.65621 1.65893 1.66432 1.67688 1.68398 Beta virt. eigenvalues -- 1.69315 1.69430 1.70436 1.71339 1.72072 Beta virt. eigenvalues -- 1.72378 1.72838 1.74055 1.74919 1.75342 Beta virt. eigenvalues -- 1.75679 1.76390 1.77469 1.78451 1.78701 Beta virt. eigenvalues -- 1.79812 1.80345 1.81137 1.81826 1.82915 Beta virt. eigenvalues -- 1.83053 1.83846 1.85090 1.86110 1.87009 Beta virt. eigenvalues -- 1.87430 1.87823 1.88827 1.89830 1.90870 Beta virt. eigenvalues -- 1.93021 1.93083 1.94021 1.94696 1.95551 Beta virt. eigenvalues -- 1.96409 1.97027 1.98094 1.98991 1.99705 Beta virt. eigenvalues -- 2.00454 2.01727 2.02735 2.03850 2.04842 Beta virt. eigenvalues -- 2.05840 2.06328 2.06829 2.07693 2.09282 Beta virt. eigenvalues -- 2.10136 2.11187 2.12609 2.13468 2.14136 Beta virt. eigenvalues -- 2.15514 2.16464 2.17008 2.18338 2.19020 Beta virt. eigenvalues -- 2.20155 2.20212 2.21142 2.22295 2.23584 Beta virt. eigenvalues -- 2.24876 2.25156 2.26847 2.28744 2.29061 Beta virt. eigenvalues -- 2.31214 2.31597 2.32867 2.34185 2.34427 Beta virt. eigenvalues -- 2.35114 2.36771 2.37444 2.39006 2.40761 Beta virt. eigenvalues -- 2.42530 2.42853 2.44403 2.45011 2.45883 Beta virt. eigenvalues -- 2.49763 2.50325 2.51619 2.53817 2.54509 Beta virt. eigenvalues -- 2.55540 2.56648 2.57954 2.60642 2.62045 Beta virt. eigenvalues -- 2.64714 2.65592 2.67906 2.70572 2.71401 Beta virt. eigenvalues -- 2.72197 2.73780 2.75140 2.77412 2.79770 Beta virt. eigenvalues -- 2.82479 2.83935 2.86017 2.89565 2.91256 Beta virt. eigenvalues -- 2.93612 2.95546 2.96664 2.97954 2.99865 Beta virt. eigenvalues -- 3.01679 3.02976 3.05731 3.07104 3.09437 Beta virt. eigenvalues -- 3.10861 3.12587 3.14659 3.18790 3.19401 Beta virt. eigenvalues -- 3.21777 3.23413 3.24655 3.25912 3.28349 Beta virt. eigenvalues -- 3.29786 3.30548 3.33176 3.34366 3.35692 Beta virt. eigenvalues -- 3.35952 3.37447 3.38788 3.41297 3.42067 Beta virt. eigenvalues -- 3.43796 3.44571 3.45620 3.46104 3.46936 Beta virt. eigenvalues -- 3.48046 3.49925 3.50769 3.51129 3.52790 Beta virt. eigenvalues -- 3.53014 3.54217 3.54889 3.57114 3.57622 Beta virt. eigenvalues -- 3.58471 3.59048 3.60606 3.61101 3.61308 Beta virt. eigenvalues -- 3.61901 3.63559 3.64496 3.64857 3.66508 Beta virt. eigenvalues -- 3.67957 3.69046 3.69464 3.70749 3.72116 Beta virt. eigenvalues -- 3.73308 3.74608 3.75987 3.76278 3.77041 Beta virt. eigenvalues -- 3.78098 3.79428 3.80887 3.81525 3.83195 Beta virt. eigenvalues -- 3.84097 3.85381 3.86163 3.87589 3.89016 Beta virt. eigenvalues -- 3.90406 3.92108 3.92502 3.93712 3.94874 Beta virt. eigenvalues -- 3.95118 3.96844 3.97238 3.97743 4.00442 Beta virt. eigenvalues -- 4.02036 4.02959 4.04051 4.04959 4.05417 Beta virt. eigenvalues -- 4.07298 4.08289 4.09138 4.10696 4.11656 Beta virt. eigenvalues -- 4.11868 4.13238 4.14741 4.15425 4.16752 Beta virt. eigenvalues -- 4.18195 4.20371 4.20480 4.21908 4.23575 Beta virt. eigenvalues -- 4.26395 4.27340 4.28166 4.28846 4.31310 Beta virt. eigenvalues -- 4.33533 4.34284 4.36556 4.38179 4.39309 Beta virt. eigenvalues -- 4.41102 4.42316 4.42840 4.44129 4.45586 Beta virt. eigenvalues -- 4.47509 4.47607 4.50289 4.51369 4.52754 Beta virt. eigenvalues -- 4.52981 4.53587 4.55130 4.57121 4.57917 Beta virt. eigenvalues -- 4.58731 4.60556 4.61598 4.61965 4.62910 Beta virt. eigenvalues -- 4.64383 4.65428 4.66595 4.67792 4.68984 Beta virt. eigenvalues -- 4.71958 4.72945 4.74905 4.76817 4.78022 Beta virt. eigenvalues -- 4.79866 4.80155 4.82290 4.83772 4.85609 Beta virt. eigenvalues -- 4.86399 4.88808 4.89753 4.90623 4.93348 Beta virt. eigenvalues -- 4.94599 4.95814 4.97234 4.98764 4.99156 Beta virt. eigenvalues -- 5.02174 5.02796 5.03067 5.05516 5.07432 Beta virt. eigenvalues -- 5.07716 5.10420 5.11632 5.12829 5.14190 Beta virt. eigenvalues -- 5.14984 5.16593 5.17907 5.18445 5.19751 Beta virt. eigenvalues -- 5.20663 5.23306 5.23934 5.26032 5.26697 Beta virt. eigenvalues -- 5.28437 5.29269 5.30285 5.32583 5.34447 Beta virt. eigenvalues -- 5.34713 5.36534 5.38232 5.38787 5.42650 Beta virt. eigenvalues -- 5.42748 5.44474 5.45444 5.50826 5.52314 Beta virt. eigenvalues -- 5.53876 5.54053 5.56976 5.57561 5.61969 Beta virt. eigenvalues -- 5.63925 5.66431 5.67192 5.70662 5.75561 Beta virt. eigenvalues -- 5.78525 5.81081 5.82976 5.84083 5.86323 Beta virt. eigenvalues -- 5.88379 5.90328 5.91284 5.93915 5.94418 Beta virt. eigenvalues -- 5.96893 5.98713 5.99203 6.01732 6.05912 Beta virt. eigenvalues -- 6.08961 6.11173 6.13153 6.28349 6.33431 Beta virt. eigenvalues -- 6.37661 6.42716 6.44600 6.47797 6.49325 Beta virt. eigenvalues -- 6.54852 6.56068 6.56788 6.57792 6.58979 Beta virt. eigenvalues -- 6.60505 6.62710 6.65674 6.67419 6.68449 Beta virt. eigenvalues -- 6.71191 6.72198 6.74483 6.79788 6.84459 Beta virt. eigenvalues -- 6.88663 6.92833 6.97187 7.02744 7.05519 Beta virt. eigenvalues -- 7.07488 7.08697 7.15969 7.20138 7.23429 Beta virt. eigenvalues -- 7.24625 7.29677 7.33383 7.36736 7.41317 Beta virt. eigenvalues -- 7.47753 7.55007 7.72941 7.83466 7.95946 Beta virt. eigenvalues -- 7.99441 8.33794 8.44967 13.90117 15.47266 Beta virt. eigenvalues -- 16.26674 17.44527 17.69198 17.80164 17.91713 Beta virt. eigenvalues -- 18.35785 19.47983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.373844 0.460106 0.506682 0.466183 -0.912505 -0.058334 2 H 0.460106 0.374568 -0.002767 0.003491 -0.089319 0.016883 3 H 0.506682 -0.002767 0.427471 0.002272 -0.093919 -0.053442 4 H 0.466183 0.003491 0.002272 0.403382 -0.097237 0.010616 5 C -0.912505 -0.089319 -0.093919 -0.097237 7.581117 -0.795353 6 C -0.058334 0.016883 -0.053442 0.010616 -0.795353 7.010636 7 H -0.052778 -0.008335 -0.011166 -0.009069 0.083914 0.175169 8 H -0.176077 -0.002614 -0.041447 -0.007680 -0.245211 0.450709 9 C -0.003063 0.004790 0.007223 -0.001663 -0.046192 -0.095400 10 H -0.001185 0.001959 -0.000391 -0.001644 -0.011672 -0.109557 11 C -0.008616 -0.001328 -0.000981 0.000885 0.024264 0.075255 12 H -0.001426 -0.000198 -0.000242 0.000107 0.001784 0.010966 13 H 0.000328 0.000025 0.000022 0.000029 -0.005621 0.011883 14 H 0.000710 -0.000079 -0.000062 0.000139 0.013093 -0.017042 15 C -0.183879 -0.014731 0.010098 -0.048755 -0.557678 -0.118816 16 H 0.052216 0.001230 0.003769 0.000826 -0.037492 -0.062671 17 H -0.031413 -0.001716 -0.002468 -0.000548 0.081818 -0.004156 18 H -0.079493 -0.002631 -0.005871 -0.017888 -0.164115 0.035119 19 O 0.080195 0.000611 0.038098 0.017902 -0.578165 0.204337 20 O 0.013490 0.000557 -0.005097 -0.002253 -0.180570 0.108902 21 H 0.003235 0.000373 0.000158 -0.000431 -0.015594 -0.041946 22 O -0.006728 -0.000918 -0.000987 0.000684 0.033340 0.178936 7 8 9 10 11 12 1 C -0.052778 -0.176077 -0.003063 -0.001185 -0.008616 -0.001426 2 H -0.008335 -0.002614 0.004790 0.001959 -0.001328 -0.000198 3 H -0.011166 -0.041447 0.007223 -0.000391 -0.000981 -0.000242 4 H -0.009069 -0.007680 -0.001663 -0.001644 0.000885 0.000107 5 C 0.083914 -0.245211 -0.046192 -0.011672 0.024264 0.001784 6 C 0.175169 0.450709 -0.095400 -0.109557 0.075255 0.010966 7 H 0.546169 -0.081055 -0.023720 0.011057 -0.002431 -0.006843 8 H -0.081055 0.798860 -0.051049 0.024649 -0.055378 -0.001522 9 C -0.023720 -0.051049 5.714022 0.555404 -0.433414 -0.048612 10 H 0.011057 0.024649 0.555404 0.572025 -0.173833 -0.014416 11 C -0.002431 -0.055378 -0.433414 -0.173833 6.482598 0.435032 12 H -0.006843 -0.001522 -0.048612 -0.014416 0.435032 0.369646 13 H -0.004457 -0.003105 -0.068617 -0.030490 0.440215 -0.002785 14 H 0.013931 -0.024040 -0.018716 -0.005639 0.398942 0.000308 15 C 0.034591 0.033716 -0.010577 0.001484 -0.017494 0.001025 16 H -0.007796 -0.006030 0.000289 -0.028093 0.001383 0.000407 17 H -0.013012 0.011603 0.004892 0.000606 0.001227 0.000417 18 H 0.009528 0.008403 -0.004072 0.005610 -0.001712 -0.000067 19 O 0.000047 0.005534 -0.006398 0.008436 -0.005330 -0.000923 20 O -0.009715 0.001843 0.007336 -0.010451 -0.007395 0.000395 21 H -0.007676 0.024286 0.070660 0.062944 -0.036576 -0.001246 22 O 0.004905 -0.022039 -0.380477 -0.078564 0.067372 0.003020 13 14 15 16 17 18 1 C 0.000328 0.000710 -0.183879 0.052216 -0.031413 -0.079493 2 H 0.000025 -0.000079 -0.014731 0.001230 -0.001716 -0.002631 3 H 0.000022 -0.000062 0.010098 0.003769 -0.002468 -0.005871 4 H 0.000029 0.000139 -0.048755 0.000826 -0.000548 -0.017888 5 C -0.005621 0.013093 -0.557678 -0.037492 0.081818 -0.164115 6 C 0.011883 -0.017042 -0.118816 -0.062671 -0.004156 0.035119 7 H -0.004457 0.013931 0.034591 -0.007796 -0.013012 0.009528 8 H -0.003105 -0.024040 0.033716 -0.006030 0.011603 0.008403 9 C -0.068617 -0.018716 -0.010577 0.000289 0.004892 -0.004072 10 H -0.030490 -0.005639 0.001484 -0.028093 0.000606 0.005610 11 C 0.440215 0.398942 -0.017494 0.001383 0.001227 -0.001712 12 H -0.002785 0.000308 0.001025 0.000407 0.000417 -0.000067 13 H 0.376953 -0.009420 -0.001893 0.000126 -0.000054 -0.000160 14 H -0.009420 0.380850 -0.000196 -0.000014 -0.000053 -0.000130 15 C -0.001893 -0.000196 6.807933 0.338161 0.291871 0.601852 16 H 0.000126 -0.000014 0.338161 0.429469 -0.011283 -0.046947 17 H -0.000054 -0.000053 0.291871 -0.011283 0.367764 -0.014120 18 H -0.000160 -0.000130 0.601852 -0.046947 -0.014120 0.523122 19 O 0.000629 -0.000940 0.121073 0.002678 -0.009512 -0.002605 20 O -0.000495 0.000045 0.009489 0.002469 -0.003905 0.007593 21 H -0.007771 -0.004180 0.006024 -0.000462 -0.000511 -0.000686 22 O 0.026408 0.014060 -0.002912 -0.008041 -0.001915 0.000791 19 20 21 22 1 C 0.080195 0.013490 0.003235 -0.006728 2 H 0.000611 0.000557 0.000373 -0.000918 3 H 0.038098 -0.005097 0.000158 -0.000987 4 H 0.017902 -0.002253 -0.000431 0.000684 5 C -0.578165 -0.180570 -0.015594 0.033340 6 C 0.204337 0.108902 -0.041946 0.178936 7 H 0.000047 -0.009715 -0.007676 0.004905 8 H 0.005534 0.001843 0.024286 -0.022039 9 C -0.006398 0.007336 0.070660 -0.380477 10 H 0.008436 -0.010451 0.062944 -0.078564 11 C -0.005330 -0.007395 -0.036576 0.067372 12 H -0.000923 0.000395 -0.001246 0.003020 13 H 0.000629 -0.000495 -0.007771 0.026408 14 H -0.000940 0.000045 -0.004180 0.014060 15 C 0.121073 0.009489 0.006024 -0.002912 16 H 0.002678 0.002469 -0.000462 -0.008041 17 H -0.009512 -0.003905 -0.000511 -0.001915 18 H -0.002605 0.007593 -0.000686 0.000791 19 O 8.727459 -0.280358 -0.000364 0.004431 20 O -0.280358 8.813942 -0.020129 -0.035509 21 H -0.000364 -0.020129 0.600613 0.100207 22 O 0.004431 -0.035509 0.100207 8.969895 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.024588 -0.000194 -0.008913 0.007316 -0.018768 -0.010564 2 H -0.000194 -0.002636 0.003085 0.000774 0.001591 -0.007143 3 H -0.008913 0.003085 -0.001369 -0.004691 0.008766 0.002473 4 H 0.007316 0.000774 -0.004691 0.005600 -0.014166 0.001168 5 C -0.018768 0.001591 0.008766 -0.014166 -0.113469 0.094052 6 C -0.010564 -0.007143 0.002473 0.001168 0.094052 -0.124244 7 H 0.008096 0.000967 -0.000702 0.001055 -0.031332 0.041220 8 H -0.007946 -0.001163 0.003152 -0.000947 0.013949 -0.015597 9 C -0.002917 0.000405 0.000185 -0.000539 0.016852 -0.016919 10 H 0.000000 -0.000037 0.000057 -0.000034 -0.002972 0.002411 11 C 0.000302 -0.000020 -0.000056 0.000056 -0.001333 0.000696 12 H -0.000133 -0.000017 0.000062 -0.000028 0.000648 -0.000884 13 H -0.000141 -0.000037 -0.000019 0.000009 0.001735 -0.000525 14 H 0.000329 0.000045 -0.000025 0.000028 -0.002494 0.001452 15 C 0.004306 0.003908 -0.001661 0.000971 0.023739 0.055137 16 H 0.004974 0.000753 -0.000348 0.000956 -0.007343 0.014779 17 H -0.004794 -0.000879 0.000374 -0.001132 0.000967 -0.008358 18 H 0.002628 -0.000372 0.000043 0.000847 -0.006634 -0.000488 19 O 0.009413 0.000859 -0.000774 0.004043 0.008077 -0.031411 20 O 0.000681 -0.000006 -0.000123 0.000128 0.037141 -0.001602 21 H -0.000314 0.000018 0.000020 -0.000027 0.000865 -0.002420 22 O 0.000109 -0.000003 0.000007 0.000028 -0.000398 0.001698 7 8 9 10 11 12 1 C 0.008096 -0.007946 -0.002917 0.000000 0.000302 -0.000133 2 H 0.000967 -0.001163 0.000405 -0.000037 -0.000020 -0.000017 3 H -0.000702 0.003152 0.000185 0.000057 -0.000056 0.000062 4 H 0.001055 -0.000947 -0.000539 -0.000034 0.000056 -0.000028 5 C -0.031332 0.013949 0.016852 -0.002972 -0.001333 0.000648 6 C 0.041220 -0.015597 -0.016919 0.002411 0.000696 -0.000884 7 H -0.013439 -0.001769 0.005385 -0.001288 0.000291 -0.000241 8 H -0.001769 0.003765 0.001069 -0.000035 0.001729 0.000106 9 C 0.005385 0.001069 -0.006737 0.002403 -0.001694 0.000846 10 H -0.001288 -0.000035 0.002403 -0.000712 0.000982 0.000304 11 C 0.000291 0.001729 -0.001694 0.000982 -0.001478 -0.000810 12 H -0.000241 0.000106 0.000846 0.000304 -0.000810 0.000870 13 H 0.000631 0.000044 -0.002692 0.000465 0.001485 -0.000401 14 H -0.000743 -0.000072 0.001815 -0.000212 -0.000231 -0.000025 15 C -0.010257 0.003850 -0.001214 -0.000028 0.000489 -0.000059 16 H -0.000174 -0.000619 -0.002351 -0.000102 -0.000034 -0.000066 17 H 0.000828 0.000271 0.001088 0.000125 -0.000186 0.000028 18 H 0.000127 -0.000344 -0.000176 0.000005 0.000098 -0.000021 19 O 0.000076 0.008635 0.001463 -0.000175 0.000303 0.000062 20 O 0.001825 -0.007095 -0.002999 0.000683 -0.000431 -0.000103 21 H -0.000609 0.000923 0.001072 0.000157 -0.000021 0.000015 22 O -0.000243 -0.000207 0.002422 -0.001096 -0.000644 0.000075 13 14 15 16 17 18 1 C -0.000141 0.000329 0.004306 0.004974 -0.004794 0.002628 2 H -0.000037 0.000045 0.003908 0.000753 -0.000879 -0.000372 3 H -0.000019 -0.000025 -0.001661 -0.000348 0.000374 0.000043 4 H 0.000009 0.000028 0.000971 0.000956 -0.001132 0.000847 5 C 0.001735 -0.002494 0.023739 -0.007343 0.000967 -0.006634 6 C -0.000525 0.001452 0.055137 0.014779 -0.008358 -0.000488 7 H 0.000631 -0.000743 -0.010257 -0.000174 0.000828 0.000127 8 H 0.000044 -0.000072 0.003850 -0.000619 0.000271 -0.000344 9 C -0.002692 0.001815 -0.001214 -0.002351 0.001088 -0.000176 10 H 0.000465 -0.000212 -0.000028 -0.000102 0.000125 0.000005 11 C 0.001485 -0.000231 0.000489 -0.000034 -0.000186 0.000098 12 H -0.000401 -0.000025 -0.000059 -0.000066 0.000028 -0.000021 13 H -0.000601 0.000781 0.000255 -0.000015 0.000026 0.000010 14 H 0.000781 -0.000657 -0.000139 0.000067 -0.000054 0.000018 15 C 0.000255 -0.000139 -0.055252 -0.014571 0.015573 0.000148 16 H -0.000015 0.000067 -0.014571 0.001967 0.000642 0.003024 17 H 0.000026 -0.000054 0.015573 0.000642 -0.003029 -0.002146 18 H 0.000010 0.000018 0.000148 0.003024 -0.002146 0.001556 19 O 0.000016 -0.000093 -0.022200 0.004057 -0.000282 0.002188 20 O -0.000205 0.000349 -0.006370 -0.008197 0.001351 -0.001509 21 H 0.000129 -0.000107 -0.000321 -0.001583 0.000272 -0.000074 22 O -0.000840 0.000110 -0.000840 0.000094 0.000055 -0.000020 19 20 21 22 1 C 0.009413 0.000681 -0.000314 0.000109 2 H 0.000859 -0.000006 0.000018 -0.000003 3 H -0.000774 -0.000123 0.000020 0.000007 4 H 0.004043 0.000128 -0.000027 0.000028 5 C 0.008077 0.037141 0.000865 -0.000398 6 C -0.031411 -0.001602 -0.002420 0.001698 7 H 0.000076 0.001825 -0.000609 -0.000243 8 H 0.008635 -0.007095 0.000923 -0.000207 9 C 0.001463 -0.002999 0.001072 0.002422 10 H -0.000175 0.000683 0.000157 -0.001096 11 C 0.000303 -0.000431 -0.000021 -0.000644 12 H 0.000062 -0.000103 0.000015 0.000075 13 H 0.000016 -0.000205 0.000129 -0.000840 14 H -0.000093 0.000349 -0.000107 0.000110 15 C -0.022200 -0.006370 -0.000321 -0.000840 16 H 0.004057 -0.008197 -0.001583 0.000094 17 H -0.000282 0.001351 0.000272 0.000055 18 H 0.002188 -0.001509 -0.000074 -0.000020 19 O 0.494639 -0.165190 0.003858 -0.000054 20 O -0.165190 0.836513 -0.008199 0.000258 21 H 0.003858 -0.008199 -0.000881 0.000535 22 O -0.000054 0.000258 0.000535 0.007844 Mulliken charges and spin densities: 1 2 1 C -1.441495 0.008061 2 H 0.260044 -0.000102 3 H 0.223047 -0.000457 4 H 0.280653 0.001414 5 C 2.011312 0.009472 6 C -0.932694 -0.005071 7 H 0.358741 -0.000296 8 H 0.357642 0.001700 9 C 0.827355 -0.003234 10 H 0.221760 0.000902 11 C -1.182685 -0.000505 12 H 0.255170 0.000228 13 H 0.278251 0.000112 14 H 0.258433 0.000143 15 C -1.300386 -0.004537 16 H 0.375806 -0.004088 17 H 0.334467 0.000740 18 H 0.148479 -0.001092 19 O -0.326832 0.317511 20 O -0.410183 0.676899 21 H 0.269071 -0.006691 22 O -0.865960 0.008891 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.677751 0.008916 5 C 2.011312 0.009472 6 C -0.216310 -0.003666 9 C 1.049115 -0.002332 11 C -0.390830 -0.000023 15 C -0.441633 -0.008977 19 O -0.326832 0.317511 20 O -0.410183 0.676899 22 O -0.596889 0.002200 Electronic spatial extent (au): = 1377.5161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4906 Y= -3.6938 Z= 1.1316 Tot= 4.1408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7837 YY= -58.9983 ZZ= -55.0706 XY= 0.3498 XZ= 0.5660 YZ= 1.4963 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1662 YY= -1.3808 ZZ= 2.5469 XY= 0.3498 XZ= 0.5660 YZ= 1.4963 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8839 YYY= 5.7493 ZZZ= -3.4177 XYY= 2.6361 XXY= -8.4499 XXZ= 3.2030 XZZ= 1.9628 YZZ= 3.4753 YYZ= 2.3169 XYZ= 1.2151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1066.4148 YYYY= -463.3626 ZZZZ= -245.3018 XXXY= 13.4303 XXXZ= -2.9998 YYYX= -3.6732 YYYZ= -3.7304 ZZZX= -2.8732 ZZZY= -0.5870 XXYY= -277.6518 XXZZ= -220.7332 YYZZ= -120.2869 XXYZ= 4.1377 YYXZ= -0.9593 ZZXY= 0.5806 N-N= 5.070903404930D+02 E-N=-2.093900398735D+03 KE= 4.590020691361D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00115 -1.28773 -0.45949 -0.42954 2 H(1) -0.00043 -1.93913 -0.69193 -0.64683 3 H(1) -0.00008 -0.34533 -0.12322 -0.11519 4 H(1) -0.00002 -0.10029 -0.03579 -0.03345 5 C(13) -0.00894 -10.05224 -3.58689 -3.35307 6 C(13) 0.00921 10.35016 3.69319 3.45244 7 H(1) -0.00004 -0.19775 -0.07056 -0.06596 8 H(1) -0.00026 -1.18227 -0.42186 -0.39436 9 C(13) -0.00034 -0.37980 -0.13552 -0.12669 10 H(1) 0.00005 0.20335 0.07256 0.06783 11 C(13) -0.00012 -0.12998 -0.04638 -0.04336 12 H(1) 0.00011 0.47818 0.17063 0.15950 13 H(1) 0.00015 0.68906 0.24587 0.22984 14 H(1) 0.00000 -0.01910 -0.00681 -0.00637 15 C(13) 0.00239 2.68507 0.95810 0.89564 16 H(1) -0.00018 -0.81333 -0.29022 -0.27130 17 H(1) -0.00037 -1.66351 -0.59358 -0.55489 18 H(1) -0.00023 -1.02953 -0.36736 -0.34341 19 O(17) 0.04219 -25.57332 -9.12520 -8.53034 20 O(17) 0.04012 -24.32174 -8.67860 -8.11286 21 H(1) -0.00063 -2.79578 -0.99760 -0.93257 22 O(17) 0.00008 -0.04745 -0.01693 -0.01583 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004228 0.009170 -0.004942 2 Atom -0.002267 0.004519 -0.002252 3 Atom -0.003758 0.006285 -0.002527 4 Atom 0.000144 0.004721 -0.004865 5 Atom -0.005576 0.009544 -0.003968 6 Atom 0.007411 0.004101 -0.011513 7 Atom -0.001227 0.004369 -0.003142 8 Atom 0.000597 0.002172 -0.002769 9 Atom 0.003837 0.000037 -0.003874 10 Atom 0.001368 -0.000550 -0.000819 11 Atom 0.001731 -0.000070 -0.001661 12 Atom 0.000628 0.000333 -0.000961 13 Atom 0.001513 -0.000536 -0.000977 14 Atom 0.001431 -0.000288 -0.001143 15 Atom -0.013922 -0.004238 0.018161 16 Atom -0.006929 -0.001502 0.008431 17 Atom -0.003365 0.002566 0.000799 18 Atom -0.002894 -0.000977 0.003870 19 Atom 0.321961 -0.818244 0.496283 20 Atom 0.512728 -1.440851 0.928123 21 Atom 0.031373 -0.015731 -0.015641 22 Atom 0.039646 -0.020880 -0.018766 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002615 0.000977 0.000836 2 Atom -0.001166 0.000234 -0.000549 3 Atom -0.002502 -0.000891 0.004364 4 Atom -0.006949 0.000225 -0.000095 5 Atom 0.003624 -0.001232 -0.006292 6 Atom 0.015898 0.002875 0.001859 7 Atom 0.003030 -0.000104 -0.000427 8 Atom 0.007063 0.004011 0.004451 9 Atom 0.004088 -0.001714 -0.001340 10 Atom 0.002984 -0.002927 -0.002083 11 Atom 0.001616 -0.000277 -0.000058 12 Atom 0.001421 -0.000267 -0.000259 13 Atom 0.001042 -0.000421 -0.000124 14 Atom 0.001557 0.000562 0.000362 15 Atom -0.000492 -0.003720 -0.004638 16 Atom 0.000948 -0.004024 -0.008685 17 Atom 0.000934 -0.000802 -0.004250 18 Atom -0.002911 0.004405 -0.006110 19 Atom 0.215036 1.277969 0.155079 20 Atom 0.264962 2.161823 0.264045 21 Atom 0.006795 -0.010050 -0.000428 22 Atom 0.009451 -0.018221 -0.003858 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0060 -0.801 -0.286 -0.267 -0.6493 -0.1533 0.7449 1 C(13) Bbb -0.0037 -0.500 -0.178 -0.167 0.7386 0.1066 0.6657 Bcc 0.0097 1.300 0.464 0.434 -0.1815 0.9824 0.0440 Baa -0.0025 -1.357 -0.484 -0.453 0.8613 0.1035 -0.4975 2 H(1) Bbb -0.0022 -1.184 -0.423 -0.395 0.4804 0.1535 0.8635 Bcc 0.0048 2.541 0.907 0.847 -0.1657 0.9827 -0.0825 Baa -0.0044 -2.374 -0.847 -0.792 0.6948 0.4039 -0.5950 3 H(1) Bbb -0.0042 -2.240 -0.799 -0.747 0.6881 -0.1328 0.7134 Bcc 0.0086 4.614 1.646 1.539 -0.2091 0.9051 0.3702 Baa -0.0050 -2.669 -0.952 -0.890 -0.5958 -0.4191 0.6851 4 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 0.5489 0.4101 0.7283 Bcc 0.0098 5.203 1.857 1.736 -0.5862 0.8100 -0.0143 Baa -0.0066 -0.884 -0.315 -0.295 -0.6187 0.4022 0.6749 5 C(13) Bbb -0.0062 -0.836 -0.298 -0.279 0.7588 0.0833 0.6459 Bcc 0.0128 1.720 0.614 0.574 0.2036 0.9117 -0.3567 Baa -0.0120 -1.613 -0.575 -0.538 -0.2648 0.1513 0.9524 6 C(13) Bbb -0.0101 -1.350 -0.482 -0.450 -0.6181 0.7315 -0.2881 Bcc 0.0221 2.963 1.057 0.988 0.7402 0.6649 0.1001 Baa -0.0032 -1.693 -0.604 -0.565 -0.0922 0.0932 0.9914 7 H(1) Bbb -0.0025 -1.358 -0.484 -0.453 0.9118 -0.3921 0.1217 Bcc 0.0057 3.050 1.088 1.017 0.4001 0.9152 -0.0489 Baa -0.0057 -3.054 -1.090 -1.019 0.7581 -0.6502 -0.0497 8 H(1) Bbb -0.0054 -2.860 -1.020 -0.954 -0.2242 -0.3314 0.9165 Bcc 0.0111 5.913 2.110 1.972 0.6124 0.6837 0.3970 Baa -0.0043 -0.581 -0.207 -0.194 0.1033 0.2019 0.9739 9 C(13) Bbb -0.0025 -0.342 -0.122 -0.114 -0.5570 0.8230 -0.1116 Bcc 0.0069 0.923 0.329 0.308 0.8241 0.5309 -0.1975 Baa -0.0029 -1.521 -0.543 -0.507 0.5437 0.0529 0.8376 10 H(1) Bbb -0.0027 -1.448 -0.517 -0.483 -0.4543 0.8577 0.2407 Bcc 0.0056 2.969 1.060 0.990 0.7057 0.5114 -0.4904 Baa -0.0017 -0.227 -0.081 -0.076 0.1197 -0.0840 0.9892 11 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 -0.4938 0.8594 0.1327 Bcc 0.0027 0.362 0.129 0.121 0.8613 0.5044 -0.0614 Baa -0.0010 -0.539 -0.192 -0.180 -0.0520 0.2418 0.9689 12 H(1) Bbb -0.0009 -0.505 -0.180 -0.168 -0.6746 0.7069 -0.2126 Bcc 0.0020 1.044 0.373 0.348 0.7364 0.6647 -0.1263 Baa -0.0011 -0.569 -0.203 -0.190 0.2948 -0.3740 0.8793 13 H(1) Bbb -0.0009 -0.506 -0.181 -0.169 -0.2805 0.8459 0.4537 Bcc 0.0020 1.075 0.383 0.358 0.9135 0.3804 -0.1445 Baa -0.0013 -0.681 -0.243 -0.227 0.0302 -0.3856 0.9222 14 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 -0.5320 0.7749 0.3414 Bcc 0.0025 1.320 0.471 0.440 0.8462 0.5009 0.1817 Baa -0.0145 -1.940 -0.692 -0.647 0.9862 0.1054 0.1275 15 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 -0.1269 0.9763 0.1751 Bcc 0.0195 2.612 0.932 0.871 -0.1060 -0.1888 0.9763 Baa -0.0084 -4.488 -1.601 -1.497 0.8325 0.3857 0.3978 16 H(1) Bbb -0.0058 -3.095 -1.104 -1.032 -0.5224 0.7855 0.3317 Bcc 0.0142 7.583 2.706 2.529 -0.1845 -0.4839 0.8554 Baa -0.0035 -1.881 -0.671 -0.627 0.9911 -0.0753 0.1098 17 H(1) Bbb -0.0027 -1.417 -0.506 -0.473 -0.0373 0.6347 0.7718 Bcc 0.0062 3.298 1.177 1.100 0.1278 0.7691 -0.6263 Baa -0.0052 -2.751 -0.982 -0.918 -0.4062 0.6524 0.6398 18 H(1) Bbb -0.0050 -2.668 -0.952 -0.890 0.8333 0.5518 -0.0337 Bcc 0.0102 5.419 1.934 1.808 0.3751 -0.5195 0.7678 Baa -0.9111 65.929 23.525 21.992 0.6203 -0.6073 -0.4963 19 O(17) Bbb -0.8056 58.295 20.801 19.445 0.3900 0.7878 -0.4767 Bcc 1.7168 -124.224 -44.326 -41.437 0.6805 0.1021 0.7256 Baa -1.4835 107.343 38.303 35.806 -0.4188 0.8635 0.2809 20 O(17) Bbb -1.4407 104.249 37.199 34.774 -0.6126 -0.4970 0.6145 Bcc 2.9242 -211.592 -75.501 -70.579 0.6703 0.0853 0.7372 Baa -0.0182 -9.734 -3.474 -3.247 0.2372 -0.4991 0.8334 21 H(1) Bbb -0.0161 -8.587 -3.064 -2.864 -0.0132 0.8562 0.5165 Bcc 0.0343 18.322 6.538 6.111 0.9714 0.1335 -0.1965 Baa -0.0245 1.776 0.634 0.592 0.1815 0.4514 0.8737 22 O(17) Bbb -0.0218 1.581 0.564 0.527 -0.2542 0.8798 -0.4017 Bcc 0.0464 -3.357 -1.198 -1.120 0.9500 0.1492 -0.2745 --------------------------------------------------------------------------------- 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 -0.000891098 0.000296100 0.000606531 2 1 0.000056037 0.003668106 -0.001202881 3 1 -0.000127283 0.000643106 0.003782180 4 1 -0.003832795 -0.000653957 -0.000347012 5 6 0.000921607 0.004804096 -0.001575200 6 6 0.000352524 -0.000237788 0.000835576 7 1 0.000286192 0.003621768 -0.000206208 8 1 0.000361354 -0.000216145 0.003479170 9 6 -0.000147872 0.004572579 -0.001954881 10 1 -0.000109907 0.000043075 -0.003328197 11 6 0.000807282 0.000075529 0.000293018 12 1 0.000349355 0.003781365 -0.001168160 13 1 0.003397979 -0.001594598 -0.001494647 14 1 0.001107992 0.000120514 0.003666302 15 6 -0.000231827 -0.000509880 -0.001211559 16 1 0.001244419 -0.002411784 -0.002119873 17 1 0.000758728 0.002951955 -0.002296925 18 1 -0.003544409 -0.000571582 -0.001421566 19 8 -0.011664140 0.010094960 0.009854211 20 8 0.009165340 -0.018717786 -0.006349364 21 1 -0.008745962 -0.006857161 -0.001159566 22 8 0.010486486 -0.002902472 0.003319054 ------------------------------------------------------------------- Cartesian Forces: Max 0.018717786 RMS 0.004420062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021745123 RMS 0.003408788 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00274 0.00359 0.00402 Eigenvalues --- 0.00409 0.01360 0.02750 0.03747 0.04501 Eigenvalues --- 0.04618 0.04771 0.05520 0.05533 0.05550 Eigenvalues --- 0.05648 0.05683 0.05735 0.05740 0.07158 Eigenvalues --- 0.07445 0.09542 0.13059 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16137 0.16302 Eigenvalues --- 0.16726 0.19925 0.22073 0.25000 0.27986 Eigenvalues --- 0.28347 0.29350 0.29657 0.29704 0.31635 Eigenvalues --- 0.33415 0.33807 0.33902 0.34066 0.34087 Eigenvalues --- 0.34160 0.34212 0.34231 0.34242 0.34251 Eigenvalues --- 0.34276 0.34513 0.41708 0.52472 0.62654 RFO step: Lambda=-3.33071226D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04431326 RMS(Int)= 0.00045674 Iteration 2 RMS(Cart)= 0.00075766 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06924 -0.00381 0.00000 -0.01102 -0.01102 2.05822 R2 2.06973 -0.00378 0.00000 -0.01093 -0.01093 2.05880 R3 2.06909 -0.00386 0.00000 -0.01115 -0.01115 2.05793 R4 2.89279 -0.00680 0.00000 -0.02292 -0.02292 2.86987 R5 2.92170 -0.00833 0.00000 -0.02943 -0.02943 2.89226 R6 2.88558 -0.00723 0.00000 -0.02407 -0.02407 2.86151 R7 2.84817 -0.00960 0.00000 -0.03004 -0.03004 2.81813 R8 2.07656 -0.00363 0.00000 -0.01064 -0.01064 2.06592 R9 2.07496 -0.00348 0.00000 -0.01016 -0.01016 2.06479 R10 2.91385 -0.00760 0.00000 -0.02651 -0.02651 2.88734 R11 2.08328 -0.00331 0.00000 -0.00981 -0.00981 2.07347 R12 2.88652 -0.00623 0.00000 -0.02078 -0.02078 2.86574 R13 2.69296 -0.01013 0.00000 -0.02411 -0.02411 2.66886 R14 2.07183 -0.00395 0.00000 -0.01147 -0.01147 2.06035 R15 2.06866 -0.00402 0.00000 -0.01161 -0.01161 2.05705 R16 2.07219 -0.00378 0.00000 -0.01099 -0.01099 2.06120 R17 2.06474 -0.00329 0.00000 -0.00943 -0.00943 2.05531 R18 2.07061 -0.00374 0.00000 -0.01085 -0.01085 2.05977 R19 2.06942 -0.00382 0.00000 -0.01104 -0.01104 2.05838 R20 2.48900 -0.02175 0.00000 -0.03452 -0.03452 2.45448 R21 1.84150 -0.01106 0.00000 -0.02094 -0.02094 1.82056 A1 1.89152 0.00063 0.00000 0.00334 0.00333 1.89485 A2 1.89095 0.00061 0.00000 0.00372 0.00371 1.89466 A3 1.91463 -0.00064 0.00000 -0.00421 -0.00422 1.91041 A4 1.89426 0.00073 0.00000 0.00498 0.00498 1.89924 A5 1.93886 -0.00070 0.00000 -0.00429 -0.00430 1.93456 A6 1.93247 -0.00056 0.00000 -0.00313 -0.00313 1.92934 A7 1.92117 0.00008 0.00000 0.00028 0.00029 1.92145 A8 1.94977 0.00065 0.00000 0.00428 0.00426 1.95404 A9 1.75842 0.00008 0.00000 0.00610 0.00609 1.76451 A10 2.00572 -0.00100 0.00000 -0.00978 -0.00978 1.99595 A11 1.92885 0.00026 0.00000 0.00073 0.00072 1.92956 A12 1.88360 0.00009 0.00000 0.00051 0.00048 1.88408 A13 1.83370 0.00128 0.00000 0.00585 0.00583 1.83954 A14 1.89277 0.00093 0.00000 0.00159 0.00157 1.89434 A15 2.10081 -0.00376 0.00000 -0.01875 -0.01877 2.08204 A16 1.85760 -0.00034 0.00000 0.00612 0.00609 1.86369 A17 1.86670 0.00077 0.00000 0.00253 0.00253 1.86923 A18 1.89767 0.00139 0.00000 0.00540 0.00536 1.90303 A19 1.90240 0.00023 0.00000 -0.00165 -0.00165 1.90075 A20 1.93033 -0.00068 0.00000 -0.00372 -0.00370 1.92662 A21 1.97684 -0.00092 0.00000 -0.00724 -0.00724 1.96961 A22 1.88785 0.00017 0.00000 0.00420 0.00419 1.89203 A23 1.91094 -0.00002 0.00000 0.00149 0.00145 1.91239 A24 1.85323 0.00129 0.00000 0.00762 0.00760 1.86083 A25 1.94119 -0.00040 0.00000 -0.00274 -0.00275 1.93844 A26 1.91391 -0.00030 0.00000 -0.00121 -0.00121 1.91270 A27 1.92937 -0.00072 0.00000 -0.00477 -0.00478 1.92460 A28 1.89422 0.00043 0.00000 0.00329 0.00328 1.89750 A29 1.89853 0.00047 0.00000 0.00176 0.00175 1.90028 A30 1.88539 0.00057 0.00000 0.00404 0.00403 1.88943 A31 1.95059 -0.00122 0.00000 -0.00815 -0.00817 1.94242 A32 1.91232 -0.00070 0.00000 -0.00454 -0.00456 1.90776 A33 1.92621 -0.00037 0.00000 -0.00135 -0.00135 1.92485 A34 1.89059 0.00079 0.00000 0.00306 0.00303 1.89361 A35 1.89217 0.00089 0.00000 0.00583 0.00582 1.89799 A36 1.89062 0.00071 0.00000 0.00575 0.00575 1.89637 A37 2.00889 -0.00340 0.00000 -0.01344 -0.01344 1.99545 A38 1.89518 -0.00292 0.00000 -0.01788 -0.01788 1.87729 D1 -1.19193 0.00039 0.00000 0.00437 0.00437 -1.18756 D2 1.05835 -0.00036 0.00000 -0.00508 -0.00509 1.05326 D3 3.05462 0.00003 0.00000 0.00035 0.00036 3.05498 D4 0.89896 0.00032 0.00000 0.00308 0.00309 0.90205 D5 -3.13395 -0.00044 0.00000 -0.00637 -0.00638 -3.14032 D6 -1.13767 -0.00004 0.00000 -0.00093 -0.00093 -1.13860 D7 3.00508 0.00040 0.00000 0.00441 0.00441 3.00949 D8 -1.02782 -0.00036 0.00000 -0.00505 -0.00506 -1.03287 D9 0.96846 0.00003 0.00000 0.00039 0.00039 0.96885 D10 0.79773 0.00011 0.00000 -0.03106 -0.03105 0.76668 D11 -1.18306 -0.00052 0.00000 -0.04156 -0.04155 -1.22460 D12 2.90104 -0.00026 0.00000 -0.03511 -0.03512 2.86592 D13 -1.42173 -0.00004 0.00000 -0.02923 -0.02923 -1.45096 D14 2.88066 -0.00067 0.00000 -0.03973 -0.03973 2.84094 D15 0.68158 -0.00041 0.00000 -0.03328 -0.03330 0.64828 D16 2.72480 0.00038 0.00000 -0.02326 -0.02325 2.70155 D17 0.74401 -0.00025 0.00000 -0.03376 -0.03375 0.71026 D18 -1.45508 0.00001 0.00000 -0.02731 -0.02733 -1.48240 D19 2.96389 0.00031 0.00000 0.00633 0.00633 2.97022 D20 -1.22360 0.00005 0.00000 0.00191 0.00192 -1.22168 D21 0.85682 0.00026 0.00000 0.00532 0.00533 0.86214 D22 -1.11446 0.00015 0.00000 0.00227 0.00225 -1.11220 D23 0.98124 -0.00011 0.00000 -0.00216 -0.00215 0.97908 D24 3.06166 0.00010 0.00000 0.00126 0.00125 3.06291 D25 1.04639 -0.00015 0.00000 -0.00324 -0.00324 1.04315 D26 -3.14111 -0.00041 0.00000 -0.00766 -0.00765 3.13443 D27 -1.06069 -0.00020 0.00000 -0.00424 -0.00424 -1.06493 D28 -3.03299 -0.00020 0.00000 -0.00328 -0.00328 -3.03627 D29 1.21926 -0.00043 0.00000 -0.00702 -0.00702 1.21223 D30 -0.98736 0.00060 0.00000 0.00450 0.00451 -0.98285 D31 -0.82383 -0.00010 0.00000 -0.02522 -0.02523 -0.84906 D32 -2.89719 -0.00004 0.00000 -0.02712 -0.02712 -2.92431 D33 1.30805 -0.00059 0.00000 -0.02941 -0.02942 1.27864 D34 1.26311 -0.00030 0.00000 -0.02802 -0.02802 1.23509 D35 -0.81025 -0.00023 0.00000 -0.02992 -0.02991 -0.84016 D36 -2.88819 -0.00078 0.00000 -0.03220 -0.03221 -2.92040 D37 -3.02065 0.00039 0.00000 -0.01694 -0.01694 -3.03758 D38 1.18918 0.00046 0.00000 -0.01884 -0.01883 1.17035 D39 -0.88876 -0.00009 0.00000 -0.02113 -0.02112 -0.90988 D40 1.09855 0.00014 0.00000 -0.00095 -0.00095 1.09760 D41 -3.08937 0.00023 0.00000 0.00061 0.00061 -3.08876 D42 -1.01244 0.00030 0.00000 0.00188 0.00188 -1.01056 D43 -0.98362 0.00016 0.00000 0.00066 0.00067 -0.98295 D44 1.11165 0.00025 0.00000 0.00222 0.00223 1.11388 D45 -3.09461 0.00033 0.00000 0.00349 0.00350 -3.09110 D46 -3.03334 -0.00057 0.00000 -0.00714 -0.00715 -3.04049 D47 -0.93807 -0.00048 0.00000 -0.00558 -0.00559 -0.94366 D48 1.13886 -0.00041 0.00000 -0.00430 -0.00432 1.13454 D49 -0.89911 0.00009 0.00000 0.00940 0.00939 -0.88973 D50 1.22801 -0.00027 0.00000 0.00340 0.00340 1.23140 D51 -3.02091 0.00062 0.00000 0.01320 0.01322 -3.00769 Item Value Threshold Converged? Maximum Force 0.021745 0.000450 NO RMS Force 0.003409 0.000300 NO Maximum Displacement 0.133297 0.001800 NO RMS Displacement 0.044190 0.001200 NO Predicted change in Energy=-1.708618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037476 -1.402973 -0.564341 2 1 0 1.879248 -2.379245 -0.108127 3 1 0 1.908505 -1.498611 -1.641914 4 1 0 3.059085 -1.086223 -0.359565 5 6 0 1.045379 -0.408257 0.012411 6 6 0 -0.374140 -0.759338 -0.439475 7 1 0 -0.455595 -1.843456 -0.324468 8 1 0 -0.460795 -0.548053 -1.507986 9 6 0 -1.565449 -0.139493 0.289291 10 1 0 -1.422540 -0.259732 1.370515 11 6 0 -2.849993 -0.842489 -0.105013 12 1 0 -2.830495 -1.890921 0.193562 13 1 0 -3.695279 -0.356962 0.379422 14 1 0 -2.995919 -0.785602 -1.184450 15 6 0 1.203828 -0.254350 1.510457 16 1 0 0.613247 0.577891 1.886634 17 1 0 0.869110 -1.166797 2.003877 18 1 0 2.249421 -0.084532 1.764146 19 8 0 1.501496 0.857693 -0.630454 20 8 0 0.887721 1.922523 -0.210408 21 1 0 -0.896293 1.667635 0.115267 22 8 0 -1.743566 1.228039 -0.015199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089162 0.000000 3 H 1.089470 1.768863 0.000000 4 H 1.089012 1.768372 1.771530 0.000000 5 C 1.518670 2.143516 2.161169 2.157085 0.000000 6 C 2.499150 2.794932 2.683813 3.449677 1.530520 7 H 2.543023 2.405278 2.728287 3.595498 2.103855 8 H 2.804053 3.284611 2.556380 3.741397 2.144694 9 C 3.912306 4.127998 4.200609 4.764832 2.639189 10 H 4.125819 4.192914 4.658907 4.874549 2.820839 11 C 4.940899 4.972660 5.043398 5.919578 3.921258 12 H 4.950723 4.744592 5.097156 5.969978 4.153734 13 H 5.903331 5.950016 6.065604 6.833692 4.755120 14 H 5.108889 5.240747 4.977050 6.118323 4.231661 15 C 2.513780 2.755210 3.461531 2.762421 1.514244 16 H 3.458256 3.785035 4.294207 3.714406 2.161467 17 H 2.831361 2.636469 3.805553 3.223094 2.138315 18 H 2.684224 2.984651 3.703659 2.483765 2.150137 19 O 2.324275 3.300498 2.596320 2.505648 1.491290 20 O 3.536400 4.415744 3.846475 3.713438 2.346708 21 H 4.300872 4.912308 4.580359 4.842954 2.844291 22 O 4.638972 5.113308 4.839261 5.342271 3.233642 6 7 8 9 10 6 C 0.000000 7 H 1.093240 0.000000 8 H 1.092642 1.754655 0.000000 9 C 1.527915 2.124139 2.148811 0.000000 10 H 2.150538 2.513192 3.048583 1.097235 0.000000 11 C 2.499725 2.604465 2.786269 1.516487 2.134106 12 H 2.777570 2.431205 3.211548 2.162638 2.455266 13 H 3.444193 3.633274 3.749762 2.142800 2.481342 14 H 2.725693 2.883032 2.566702 2.153048 3.046294 15 C 2.558755 2.940390 3.459513 3.028751 2.630100 16 H 2.859003 3.448814 3.734269 2.795150 2.261066 17 H 2.771581 2.762951 3.805873 3.149958 2.544715 18 H 3.492045 3.843596 4.273988 4.090409 3.697153 19 O 2.483801 3.349632 2.568418 3.353574 3.715172 20 O 2.972733 4.000013 3.099347 3.243401 3.549488 21 H 2.543733 3.565858 2.780985 1.934881 2.359518 22 O 2.450511 3.344937 2.651116 1.412298 2.058331 11 12 13 14 15 11 C 0.000000 12 H 1.090292 0.000000 13 H 1.088542 1.770713 0.000000 14 H 1.090740 1.774264 1.765937 0.000000 15 C 4.403307 4.548443 5.029018 5.018229 0.000000 16 H 4.240067 4.562991 4.659295 4.931202 1.087622 17 H 4.287693 4.181945 4.912060 5.024857 1.089982 18 H 5.483819 5.615631 6.109921 6.057995 1.089247 19 O 4.701294 5.196155 5.431547 4.820173 2.430790 20 O 4.650474 5.341411 5.152460 4.833773 2.792861 21 H 3.188446 4.050998 3.464548 3.480814 3.170345 22 O 2.349326 3.309518 2.545022 2.643915 3.634864 16 17 18 19 20 16 H 0.000000 17 H 1.767243 0.000000 18 H 1.769427 1.770318 0.000000 19 O 2.683842 3.382036 2.679792 0.000000 20 O 2.506184 3.800961 3.127517 1.298854 0.000000 21 H 2.569824 3.836339 3.960354 2.638465 1.831321 22 O 3.097456 4.078969 4.564303 3.323571 2.728386 21 22 21 H 0.000000 22 O 0.963399 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 2.041894 -1.404463 -0.529945 2 1 0 1.877120 -2.376837 -0.067763 3 1 0 1.924751 -1.508506 -1.608090 4 1 0 3.061648 -1.087559 -0.316351 5 6 0 1.044973 -0.403754 0.027808 6 6 0 -0.369975 -0.756386 -0.437022 7 1 0 -0.454356 -1.839435 -0.314303 8 1 0 -0.444436 -0.553505 -1.508079 9 6 0 -1.568356 -0.129037 0.273499 10 1 0 -1.437647 -0.240854 1.357168 11 6 0 -2.849513 -0.833308 -0.129454 12 1 0 -2.834932 -1.879352 0.177655 13 1 0 -3.699385 -0.342718 0.341675 14 1 0 -2.983356 -0.784821 -1.210865 15 6 0 1.187011 -0.238133 1.526250 16 1 0 0.593559 0.597930 1.889204 17 1 0 0.845441 -1.146134 2.023165 18 1 0 2.229979 -0.067801 1.790188 19 8 0 1.510132 0.856371 -0.620001 20 8 0 0.893356 1.925399 -0.215292 21 1 0 -0.894551 1.675681 0.092547 22 8 0 -1.740994 1.236278 -0.043827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3039244 1.1908823 0.9686845 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 513.3001732832 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 = 513.2849575972 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005374 0.002951 0.000625 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050584339 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401327 -0.000826467 0.000504036 2 1 0.000209020 -0.000018701 -0.000173140 3 1 0.000026769 -0.000081909 -0.000028692 4 1 0.000168695 -0.000208243 -0.000128928 5 6 0.002541391 0.001907670 -0.001949134 6 6 -0.000463695 -0.001136564 0.000086603 7 1 -0.000013521 0.000145977 -0.000335757 8 1 -0.000353155 -0.000107366 -0.000034566 9 6 -0.001977167 0.001976477 -0.001818019 10 1 -0.000455532 -0.000758107 0.000177451 11 6 -0.000327362 -0.000595688 0.000624746 12 1 -0.000206445 -0.000051633 -0.000104831 13 1 -0.000215769 -0.000183425 -0.000085414 14 1 -0.000019340 0.000018650 -0.000004164 15 6 0.000595971 -0.000269022 0.001009911 16 1 0.000315310 -0.000220978 0.000343868 17 1 0.000079143 0.000220523 0.000131429 18 1 -0.000050608 0.000001425 0.000251742 19 8 -0.004085178 0.002431453 0.003198615 20 8 0.005019222 -0.001882719 -0.002504888 21 1 -0.000834339 0.001229754 -0.001028462 22 8 -0.000354738 -0.001591107 0.001867595 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019222 RMS 0.001285056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007983070 RMS 0.001552961 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-03 DEPred=-1.71D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8298D-01 Trust test= 8.21D-01 RLast= 1.61D-01 DXMaxT set to 4.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00239 0.00279 0.00359 0.00402 Eigenvalues --- 0.00409 0.01354 0.02857 0.03750 0.04522 Eigenvalues --- 0.04694 0.04798 0.05571 0.05579 0.05586 Eigenvalues --- 0.05726 0.05757 0.05767 0.05834 0.07159 Eigenvalues --- 0.07356 0.09350 0.12937 0.15766 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16150 0.16565 Eigenvalues --- 0.16819 0.19790 0.21886 0.24183 0.28037 Eigenvalues --- 0.28606 0.29466 0.29673 0.30765 0.32885 Eigenvalues --- 0.33489 0.33836 0.33939 0.34075 0.34118 Eigenvalues --- 0.34176 0.34219 0.34236 0.34247 0.34269 Eigenvalues --- 0.34490 0.39675 0.43962 0.51963 0.57704 RFO step: Lambda=-2.04110817D-03 EMin= 2.16137768D-03 Quartic linear search produced a step of -0.14491. Iteration 1 RMS(Cart)= 0.09472948 RMS(Int)= 0.00493493 Iteration 2 RMS(Cart)= 0.00583518 RMS(Int)= 0.00006157 Iteration 3 RMS(Cart)= 0.00001619 RMS(Int)= 0.00006054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00009 0.00160 -0.00836 -0.00677 2.05145 R2 2.05880 0.00003 0.00158 -0.00801 -0.00643 2.05237 R3 2.05793 0.00007 0.00162 -0.00808 -0.00646 2.05148 R4 2.86987 0.00121 0.00332 -0.01353 -0.01021 2.85966 R5 2.89226 0.00527 0.00426 -0.00603 -0.00176 2.89050 R6 2.86151 0.00179 0.00349 -0.01278 -0.00929 2.85222 R7 2.81813 0.00045 0.00435 -0.02104 -0.01668 2.80145 R8 2.06592 -0.00018 0.00154 -0.00832 -0.00678 2.05915 R9 2.06479 0.00004 0.00147 -0.00742 -0.00595 2.05885 R10 2.88734 0.00327 0.00384 -0.00998 -0.00614 2.88120 R11 2.07347 0.00020 0.00142 -0.00676 -0.00534 2.06813 R12 2.86574 0.00091 0.00301 -0.01280 -0.00979 2.85595 R13 2.66886 -0.00038 0.00349 -0.01861 -0.01511 2.65374 R14 2.06035 0.00002 0.00166 -0.00845 -0.00679 2.05356 R15 2.05705 0.00005 0.00168 -0.00848 -0.00680 2.05025 R16 2.06120 0.00001 0.00159 -0.00811 -0.00652 2.05468 R17 2.05531 -0.00022 0.00137 -0.00752 -0.00615 2.04916 R18 2.05977 -0.00015 0.00157 -0.00839 -0.00682 2.05295 R19 2.05838 0.00001 0.00160 -0.00815 -0.00655 2.05183 R20 2.45448 -0.00473 0.00500 -0.03188 -0.02688 2.42760 R21 1.82056 -0.00031 0.00303 -0.01599 -0.01296 1.80760 A1 1.89485 -0.00018 -0.00048 0.00125 0.00076 1.89561 A2 1.89466 -0.00028 -0.00054 0.00160 0.00107 1.89573 A3 1.91041 0.00029 0.00061 -0.00158 -0.00097 1.90944 A4 1.89924 -0.00018 -0.00072 0.00270 0.00198 1.90122 A5 1.93456 -0.00003 0.00062 -0.00351 -0.00288 1.93167 A6 1.92934 0.00036 0.00045 -0.00032 0.00014 1.92948 A7 1.92145 -0.00140 -0.00004 -0.01354 -0.01358 1.90787 A8 1.95404 0.00001 -0.00062 -0.00679 -0.00747 1.94657 A9 1.76451 -0.00073 -0.00088 -0.00531 -0.00607 1.75844 A10 1.99595 0.00066 0.00142 -0.00088 0.00029 1.99623 A11 1.92956 0.00181 -0.00010 0.02222 0.02207 1.95164 A12 1.88408 -0.00044 -0.00007 0.00507 0.00487 1.88895 A13 1.83954 -0.00243 -0.00085 -0.01289 -0.01360 1.82594 A14 1.89434 -0.00172 -0.00023 0.00648 0.00598 1.90032 A15 2.08204 0.00723 0.00272 0.01650 0.01909 2.10113 A16 1.86369 0.00087 -0.00088 -0.00314 -0.00399 1.85970 A17 1.86923 -0.00235 -0.00037 -0.01607 -0.01632 1.85291 A18 1.90303 -0.00208 -0.00078 0.00601 0.00495 1.90798 A19 1.90075 -0.00043 0.00024 -0.00494 -0.00480 1.89595 A20 1.92662 -0.00087 0.00054 -0.00726 -0.00677 1.91986 A21 1.96961 0.00250 0.00105 0.01189 0.01293 1.98254 A22 1.89203 -0.00001 -0.00061 -0.00703 -0.00768 1.88435 A23 1.91239 -0.00005 -0.00021 0.00564 0.00543 1.91782 A24 1.86083 -0.00122 -0.00110 0.00120 0.00013 1.86097 A25 1.93844 0.00028 0.00040 -0.00049 -0.00009 1.93835 A26 1.91270 0.00037 0.00018 0.00120 0.00137 1.91407 A27 1.92460 -0.00013 0.00069 -0.00442 -0.00373 1.92086 A28 1.89750 -0.00028 -0.00048 0.00142 0.00094 1.89845 A29 1.90028 -0.00012 -0.00025 0.00039 0.00014 1.90042 A30 1.88943 -0.00015 -0.00058 0.00205 0.00147 1.89089 A31 1.94242 0.00058 0.00118 -0.00287 -0.00169 1.94073 A32 1.90776 0.00016 0.00066 -0.00262 -0.00196 1.90580 A33 1.92485 0.00020 0.00020 -0.00008 0.00012 1.92497 A34 1.89361 -0.00034 -0.00044 0.00070 0.00026 1.89387 A35 1.89799 -0.00039 -0.00084 0.00240 0.00156 1.89955 A36 1.89637 -0.00024 -0.00083 0.00264 0.00181 1.89818 A37 1.99545 0.00798 0.00195 0.01673 0.01868 2.01412 A38 1.87729 0.00308 0.00259 0.00276 0.00535 1.88264 D1 -1.18756 0.00048 -0.00063 0.01030 0.00965 -1.17791 D2 1.05326 0.00024 0.00074 -0.00710 -0.00633 1.04693 D3 3.05498 -0.00065 -0.00005 -0.00683 -0.00690 3.04808 D4 0.90205 0.00043 -0.00045 0.00864 0.00818 0.91023 D5 -3.14032 0.00019 0.00092 -0.00876 -0.00780 3.13506 D6 -1.13860 -0.00070 0.00013 -0.00848 -0.00837 -1.14697 D7 3.00949 0.00042 -0.00064 0.00951 0.00886 3.01835 D8 -1.03287 0.00018 0.00073 -0.00789 -0.00712 -1.04000 D9 0.96885 -0.00070 -0.00006 -0.00761 -0.00769 0.96116 D10 0.76668 -0.00063 0.00450 -0.11137 -0.10682 0.65986 D11 -1.22460 0.00035 0.00602 -0.10437 -0.09826 -1.32286 D12 2.86592 -0.00101 0.00509 -0.13231 -0.12723 2.73869 D13 -1.45096 0.00001 0.00423 -0.09003 -0.08575 -1.53671 D14 2.84094 0.00098 0.00576 -0.08303 -0.07719 2.76374 D15 0.64828 -0.00038 0.00483 -0.11096 -0.10616 0.54211 D16 2.70155 -0.00128 0.00337 -0.11316 -0.10986 2.59169 D17 0.71026 -0.00031 0.00489 -0.10616 -0.10130 0.60896 D18 -1.48240 -0.00167 0.00396 -0.13410 -0.13027 -1.61267 D19 2.97022 0.00007 -0.00092 0.00467 0.00376 2.97398 D20 -1.22168 0.00011 -0.00028 0.00203 0.00176 -1.21992 D21 0.86214 0.00004 -0.00077 0.00360 0.00284 0.86498 D22 -1.11220 -0.00130 -0.00033 -0.02048 -0.02080 -1.13300 D23 0.97908 -0.00126 0.00031 -0.02312 -0.02280 0.95628 D24 3.06291 -0.00133 -0.00018 -0.02156 -0.02172 3.04118 D25 1.04315 0.00116 0.00047 0.01154 0.01199 1.05514 D26 3.13443 0.00120 0.00111 0.00890 0.00999 -3.13876 D27 -1.06493 0.00114 0.00061 0.01047 0.01106 -1.05386 D28 -3.03627 0.00084 0.00047 0.18889 0.18937 -2.84690 D29 1.21223 0.00207 0.00102 0.19807 0.19917 1.41140 D30 -0.98285 0.00034 -0.00065 0.18078 0.18004 -0.80281 D31 -0.84906 0.00026 0.00366 0.05247 0.05620 -0.79286 D32 -2.92431 0.00106 0.00393 0.06843 0.07240 -2.85192 D33 1.27864 0.00156 0.00426 0.06405 0.06838 1.34702 D34 1.23509 -0.00004 0.00406 0.03327 0.03732 1.27241 D35 -0.84016 0.00075 0.00433 0.04922 0.05352 -0.78665 D36 -2.92040 0.00125 0.00467 0.04485 0.04950 -2.87090 D37 -3.03758 -0.00131 0.00245 0.02415 0.02658 -3.01100 D38 1.17035 -0.00051 0.00273 0.04011 0.04278 1.21313 D39 -0.90988 -0.00001 0.00306 0.03573 0.03876 -0.87112 D40 1.09760 -0.00099 0.00014 -0.01310 -0.01295 1.08465 D41 -3.08876 -0.00092 -0.00009 -0.01086 -0.01094 -3.09969 D42 -1.01056 -0.00094 -0.00027 -0.01031 -0.01057 -1.02113 D43 -0.98295 0.00005 -0.00010 0.00150 0.00139 -0.98156 D44 1.11388 0.00013 -0.00032 0.00374 0.00340 1.11728 D45 -3.09110 0.00010 -0.00051 0.00429 0.00376 -3.08734 D46 -3.04049 0.00077 0.00104 -0.00214 -0.00110 -3.04159 D47 -0.94366 0.00084 0.00081 0.00010 0.00091 -0.94275 D48 1.13454 0.00082 0.00063 0.00065 0.00127 1.13581 D49 -0.88973 -0.00018 -0.00136 0.02154 0.02016 -0.86956 D50 1.23140 0.00092 -0.00049 0.02726 0.02681 1.25821 D51 -3.00769 0.00022 -0.00192 0.02255 0.02061 -2.98708 Item Value Threshold Converged? Maximum Force 0.007983 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.609361 0.001800 NO RMS Displacement 0.095759 0.001200 NO Predicted change in Energy=-1.296407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989304 -1.434031 -0.539195 2 1 0 1.772960 -2.383940 -0.060282 3 1 0 1.869659 -1.551663 -1.612225 4 1 0 3.019568 -1.165624 -0.326997 5 6 0 1.044995 -0.377101 -0.008948 6 6 0 -0.378044 -0.691010 -0.473776 7 1 0 -0.450785 -1.777029 -0.422628 8 1 0 -0.472635 -0.422766 -1.525487 9 6 0 -1.577770 -0.148574 0.295004 10 1 0 -1.407719 -0.305738 1.364635 11 6 0 -2.826529 -0.905433 -0.094624 12 1 0 -2.741485 -1.957843 0.162501 13 1 0 -3.683356 -0.487578 0.423403 14 1 0 -2.997342 -0.817294 -1.164790 15 6 0 1.188918 -0.204192 1.483521 16 1 0 0.638037 0.662068 1.832768 17 1 0 0.799066 -1.085825 1.984464 18 1 0 2.234823 -0.085208 1.749692 19 8 0 1.586158 0.834202 -0.670445 20 8 0 1.210181 1.953237 -0.163813 21 1 0 -1.016525 1.688957 0.154358 22 8 0 -1.837027 1.209132 0.047046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085582 0.000000 3 H 1.086069 1.763678 0.000000 4 H 1.085594 1.763367 1.767238 0.000000 5 C 1.513269 2.135408 2.151781 2.149852 0.000000 6 C 2.482075 2.768358 2.662510 3.433740 1.529589 7 H 2.466834 2.333383 2.617324 3.525097 2.090044 8 H 2.838411 3.322006 2.601590 3.766126 2.145967 9 C 3.882307 4.043573 4.182218 4.749400 2.650190 10 H 4.054304 4.057836 4.599482 4.816835 2.812051 11 C 4.865111 4.831404 4.977440 5.856497 3.908346 12 H 4.811145 4.539978 4.957547 5.835833 4.106770 13 H 5.831075 5.796682 6.009328 6.778793 4.749361 14 H 5.063436 5.141022 4.942388 6.084936 4.227319 15 C 2.498899 2.734178 3.444231 2.748382 1.509329 16 H 3.441767 3.761629 4.276152 3.698207 2.153463 17 H 2.811898 2.610471 3.781448 3.206221 2.129897 18 H 2.668071 2.962008 3.685963 2.468960 2.143294 19 O 2.307517 3.280797 2.580635 2.484336 1.482461 20 O 3.495931 4.374762 3.849303 3.609406 2.341313 21 H 4.389656 4.941233 4.685349 4.966929 2.923205 22 O 4.687302 5.094476 4.910671 5.419031 3.290185 6 7 8 9 10 6 C 0.000000 7 H 1.089654 0.000000 8 H 1.089495 1.746655 0.000000 9 C 1.524665 2.106409 2.147252 0.000000 10 H 2.142060 2.504941 3.039882 1.094408 0.000000 11 C 2.486929 2.551750 2.796633 1.511306 2.121814 12 H 2.756006 2.371155 3.217677 2.155282 2.439981 13 H 3.430948 3.581616 3.756475 2.136562 2.469312 14 H 2.711858 2.820790 2.580679 2.143215 3.030937 15 C 2.554089 2.965779 3.444221 3.011683 2.601341 16 H 2.860661 3.495932 3.699775 2.816321 2.311043 17 H 2.753981 2.798925 3.791652 3.063016 2.421286 18 H 3.483946 3.846261 4.262754 4.081177 3.669471 19 O 2.494602 3.321005 2.559237 3.450852 3.795302 20 O 3.100093 4.091538 3.214252 3.521477 3.780546 21 H 2.542922 3.558938 2.752648 1.926473 2.365716 22 O 2.451617 3.325570 2.645282 1.404301 2.053089 11 12 13 14 15 11 C 0.000000 12 H 1.086698 0.000000 13 H 1.084946 1.765466 0.000000 14 H 1.087290 1.768620 1.761160 0.000000 15 C 4.371052 4.502050 4.994318 4.991415 0.000000 16 H 4.263229 4.590740 4.688542 4.938608 1.084367 17 H 4.183311 4.076207 4.784027 4.939902 1.086372 18 H 5.448996 5.548836 6.078304 6.033715 1.085782 19 O 4.778044 5.217068 5.541785 4.896968 2.423970 20 O 4.946899 5.569443 5.499918 5.136249 2.714528 21 H 3.173164 4.034192 3.452778 3.456166 3.196039 22 O 2.338925 3.295618 2.535626 2.630833 3.635559 16 17 18 19 20 16 H 0.000000 17 H 1.761838 0.000000 18 H 1.764950 1.765715 0.000000 19 O 2.682282 3.369652 2.668922 0.000000 20 O 2.445568 3.744330 2.977693 1.284630 0.000000 21 H 2.570824 3.787489 4.032867 2.860920 2.264795 22 O 3.100648 3.996173 4.599378 3.517607 3.143824 21 22 21 H 0.000000 22 O 0.956542 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 1.890747 -1.559850 -0.432377 2 1 0 1.610832 -2.473865 0.082126 3 1 0 1.787734 -1.718640 -1.501826 4 1 0 2.929733 -1.339794 -0.207437 5 6 0 0.996491 -0.429437 0.028551 6 6 0 -0.431692 -0.684404 -0.456139 7 1 0 -0.566765 -1.761327 -0.359503 8 1 0 -0.488352 -0.458736 -1.520499 9 6 0 -1.615096 -0.042307 0.259311 10 1 0 -1.477224 -0.160563 1.338541 11 6 0 -2.895964 -0.745397 -0.126805 12 1 0 -2.876067 -1.788320 0.177872 13 1 0 -3.738745 -0.257833 0.351848 14 1 0 -3.038486 -0.695972 -1.203580 15 6 0 1.117848 -0.198058 1.515094 16 1 0 0.609417 0.712224 1.812981 17 1 0 0.668127 -1.033353 2.044469 18 1 0 2.162843 -0.125492 1.800824 19 8 0 1.619325 0.719095 -0.671908 20 8 0 1.296379 1.878855 -0.223648 21 1 0 -0.948025 1.753090 0.052268 22 8 0 -1.791833 1.315214 -0.053681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3081179 1.1491947 0.9386883 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 510.6714818521 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 510.6562101492 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.72D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.015820 0.005718 0.032565 Ang= 4.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.047632464 A.U. after 16 cycles NFock= 16 Conv=0.80D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286506 -0.002042735 -0.000048911 2 1 -0.000036599 -0.002379640 0.000611458 3 1 0.000191938 -0.000581704 -0.002514305 4 1 0.002277049 0.000255198 0.000074761 5 6 0.003703452 0.000167847 0.002419892 6 6 -0.000505127 -0.000768220 -0.000622317 7 1 -0.000558779 -0.001864150 -0.000945236 8 1 -0.000461445 0.000614207 -0.002074348 9 6 0.000459196 -0.004226521 0.000477431 10 1 0.000032496 0.000168034 0.002085098 11 6 -0.001251320 -0.000246276 -0.000270104 12 1 -0.000149806 -0.002037841 0.000552235 13 1 -0.002319717 0.000653113 0.000963919 14 1 -0.000836207 -0.000084958 -0.002344533 15 6 -0.001022878 -0.000356835 0.001539779 16 1 -0.000487889 0.001191912 0.001605237 17 1 -0.000336708 -0.001762128 0.001411557 18 1 0.002004583 0.000472466 0.000924397 19 8 0.001396811 -0.005434093 -0.006259075 20 8 -0.008481900 0.008514565 0.003183502 21 1 0.003622808 0.005384431 0.000095132 22 8 0.001473537 0.004363327 -0.000865569 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514565 RMS 0.002472361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011154684 RMS 0.003087824 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.95D-03 DEPred=-1.30D-03 R=-2.28D+00 Trust test=-2.28D+00 RLast= 4.92D-01 DXMaxT set to 2.41D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84624. Iteration 1 RMS(Cart)= 0.08131820 RMS(Int)= 0.00359839 Iteration 2 RMS(Cart)= 0.00416105 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00236 0.00573 0.00000 0.00573 2.05718 R2 2.05237 0.00253 0.00544 0.00000 0.00544 2.05781 R3 2.05148 0.00224 0.00547 0.00000 0.00547 2.05694 R4 2.85966 0.00630 0.00864 0.00000 0.00864 2.86830 R5 2.89050 0.00095 0.00149 0.00000 0.00149 2.89199 R6 2.85222 0.00538 0.00786 0.00000 0.00786 2.86008 R7 2.80145 0.00130 0.01412 0.00000 0.01412 2.81556 R8 2.05915 0.00185 0.00574 0.00000 0.00574 2.06488 R9 2.05885 0.00219 0.00503 0.00000 0.00503 2.06388 R10 2.88120 0.00095 0.00520 0.00000 0.00520 2.88640 R11 2.06813 0.00202 0.00452 0.00000 0.00452 2.07265 R12 2.85595 0.00491 0.00829 0.00000 0.00829 2.86424 R13 2.65374 0.00862 0.01279 0.00000 0.01279 2.66653 R14 2.05356 0.00209 0.00575 0.00000 0.00575 2.05931 R15 2.05025 0.00254 0.00575 0.00000 0.00575 2.05600 R16 2.05468 0.00243 0.00552 0.00000 0.00552 2.06020 R17 2.04916 0.00172 0.00521 0.00000 0.00521 2.05436 R18 2.05295 0.00220 0.00577 0.00000 0.00577 2.05872 R19 2.05183 0.00221 0.00554 0.00000 0.00554 2.05737 R20 2.42760 0.01115 0.02275 0.00000 0.02275 2.45035 R21 1.80760 0.00582 0.01097 0.00000 0.01097 1.81857 A1 1.89561 -0.00063 -0.00065 0.00000 -0.00064 1.89497 A2 1.89573 -0.00050 -0.00090 0.00000 -0.00090 1.89482 A3 1.90944 0.00081 0.00082 0.00000 0.00082 1.91026 A4 1.90122 -0.00060 -0.00168 0.00000 -0.00168 1.89955 A5 1.93167 0.00050 0.00244 0.00000 0.00244 1.93411 A6 1.92948 0.00037 -0.00012 0.00000 -0.00012 1.92936 A7 1.90787 0.00392 0.01149 0.00000 0.01149 1.91936 A8 1.94657 -0.00337 0.00632 0.00000 0.00633 1.95290 A9 1.75844 0.00320 0.00514 0.00000 0.00512 1.76356 A10 1.99623 0.00110 -0.00024 0.00000 -0.00021 1.99602 A11 1.95164 -0.00786 -0.01868 0.00000 -0.01867 1.93296 A12 1.88895 0.00302 -0.00412 0.00000 -0.00411 1.88485 A13 1.82594 0.00459 0.01151 0.00000 0.01149 1.83743 A14 1.90032 0.00272 -0.00506 0.00000 -0.00503 1.89530 A15 2.10113 -0.01096 -0.01615 0.00000 -0.01613 2.08500 A16 1.85970 -0.00178 0.00337 0.00000 0.00337 1.86307 A17 1.85291 0.00422 0.01381 0.00000 0.01379 1.86671 A18 1.90798 0.00210 -0.00419 0.00000 -0.00415 1.90383 A19 1.89595 0.00061 0.00406 0.00000 0.00408 1.90003 A20 1.91986 0.00293 0.00573 0.00000 0.00573 1.92559 A21 1.98254 -0.00486 -0.01095 0.00000 -0.01095 1.97159 A22 1.88435 -0.00106 0.00650 0.00000 0.00651 1.89086 A23 1.91782 0.00013 -0.00459 0.00000 -0.00459 1.91323 A24 1.86097 0.00240 -0.00011 0.00000 -0.00012 1.86085 A25 1.93835 0.00013 0.00008 0.00000 0.00008 1.93843 A26 1.91407 0.00055 -0.00116 0.00000 -0.00116 1.91291 A27 1.92086 0.00064 0.00316 0.00000 0.00316 1.92402 A28 1.89845 -0.00044 -0.00080 0.00000 -0.00080 1.89765 A29 1.90042 -0.00036 -0.00012 0.00000 -0.00012 1.90030 A30 1.89089 -0.00055 -0.00124 0.00000 -0.00124 1.88965 A31 1.94073 0.00151 0.00143 0.00000 0.00143 1.94216 A32 1.90580 0.00035 0.00166 0.00000 0.00166 1.90746 A33 1.92497 0.00015 -0.00010 0.00000 -0.00010 1.92487 A34 1.89387 -0.00070 -0.00022 0.00000 -0.00022 1.89365 A35 1.89955 -0.00088 -0.00132 0.00000 -0.00132 1.89823 A36 1.89818 -0.00048 -0.00153 0.00000 -0.00153 1.89665 A37 2.01412 -0.00630 -0.01580 0.00000 -0.01580 1.99832 A38 1.88264 0.00519 -0.00452 0.00000 -0.00452 1.87811 D1 -1.17791 -0.00253 -0.00817 0.00000 -0.00816 -1.18607 D2 1.04693 -0.00059 0.00536 0.00000 0.00535 1.05228 D3 3.04808 0.00321 0.00584 0.00000 0.00584 3.05392 D4 0.91023 -0.00247 -0.00692 0.00000 -0.00692 0.90330 D5 3.13506 -0.00054 0.00660 0.00000 0.00660 -3.14153 D6 -1.14697 0.00327 0.00708 0.00000 0.00708 -1.13988 D7 3.01835 -0.00265 -0.00750 0.00000 -0.00750 3.01086 D8 -1.04000 -0.00072 0.00603 0.00000 0.00602 -1.03397 D9 0.96116 0.00309 0.00651 0.00000 0.00651 0.96767 D10 0.65986 -0.00007 0.09040 0.00000 0.09039 0.75025 D11 -1.32286 -0.00146 0.08315 0.00000 0.08314 -1.23973 D12 2.73869 0.00239 0.10767 0.00000 0.10767 2.84636 D13 -1.53671 0.00041 0.07257 0.00000 0.07256 -1.46415 D14 2.76374 -0.00098 0.06532 0.00000 0.06531 2.82906 D15 0.54211 0.00286 0.08984 0.00000 0.08985 0.63196 D16 2.59169 0.00184 0.09297 0.00000 0.09297 2.68466 D17 0.60896 0.00045 0.08572 0.00000 0.08572 0.69468 D18 -1.61267 0.00429 0.11024 0.00000 0.11026 -1.50242 D19 2.97398 0.00012 -0.00318 0.00000 -0.00319 2.97080 D20 -1.21992 0.00042 -0.00149 0.00000 -0.00149 -1.22141 D21 0.86498 0.00014 -0.00240 0.00000 -0.00240 0.86258 D22 -1.13300 0.00353 0.01760 0.00000 0.01760 -1.11540 D23 0.95628 0.00383 0.01929 0.00000 0.01929 0.97558 D24 3.04118 0.00355 0.01838 0.00000 0.01838 3.05957 D25 1.05514 -0.00363 -0.01015 0.00000 -0.01014 1.04499 D26 -3.13876 -0.00333 -0.00845 0.00000 -0.00845 3.13597 D27 -1.05386 -0.00362 -0.00936 0.00000 -0.00936 -1.06322 D28 -2.84690 -0.00215 -0.16025 0.00000 -0.16025 -3.00715 D29 1.41140 -0.00519 -0.16854 0.00000 -0.16855 1.24285 D30 -0.80281 -0.00327 -0.15236 0.00000 -0.15235 -0.95516 D31 -0.79286 -0.00182 -0.04756 0.00000 -0.04757 -0.84043 D32 -2.85192 -0.00260 -0.06126 0.00000 -0.06127 -2.91318 D33 1.34702 -0.00451 -0.05787 0.00000 -0.05787 1.28914 D34 1.27241 0.00066 -0.03158 0.00000 -0.03158 1.24082 D35 -0.78665 -0.00011 -0.04529 0.00000 -0.04528 -0.83193 D36 -2.87090 -0.00202 -0.04189 0.00000 -0.04189 -2.91279 D37 -3.01100 0.00179 -0.02249 0.00000 -0.02249 -3.03349 D38 1.21313 0.00102 -0.03620 0.00000 -0.03619 1.17694 D39 -0.87112 -0.00090 -0.03280 0.00000 -0.03280 -0.90392 D40 1.08465 0.00156 0.01096 0.00000 0.01095 1.09561 D41 -3.09969 0.00146 0.00925 0.00000 0.00925 -3.09044 D42 -1.02113 0.00151 0.00895 0.00000 0.00894 -1.01219 D43 -0.98156 -0.00021 -0.00117 0.00000 -0.00117 -0.98273 D44 1.11728 -0.00031 -0.00288 0.00000 -0.00287 1.11441 D45 -3.08734 -0.00026 -0.00318 0.00000 -0.00318 -3.09052 D46 -3.04159 -0.00108 0.00093 0.00000 0.00093 -3.04066 D47 -0.94275 -0.00119 -0.00077 0.00000 -0.00077 -0.94352 D48 1.13581 -0.00114 -0.00108 0.00000 -0.00108 1.13473 D49 -0.86956 0.00157 -0.01706 0.00000 -0.01706 -0.88662 D50 1.25821 -0.00093 -0.02269 0.00000 -0.02269 1.23552 D51 -2.98708 -0.00078 -0.01744 0.00000 -0.01744 -3.00452 Item Value Threshold Converged? Maximum Force 0.011155 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.517253 0.001800 NO RMS Displacement 0.081094 0.001200 NO Predicted change in Energy=-7.864392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030565 -1.408193 -0.560442 2 1 0 1.863251 -2.380632 -0.100611 3 1 0 1.903331 -1.507259 -1.637384 4 1 0 3.053626 -1.098833 -0.354421 5 6 0 1.045420 -0.403649 0.008959 6 6 0 -0.374616 -0.749045 -0.445191 7 1 0 -0.454732 -1.833699 -0.339943 8 1 0 -0.462445 -0.528993 -1.511339 9 6 0 -1.567307 -0.140891 0.290089 10 1 0 -1.420154 -0.266893 1.369645 11 6 0 -2.846681 -0.852207 -0.103037 12 1 0 -2.817071 -1.901586 0.189298 13 1 0 -3.693906 -0.376890 0.386862 14 1 0 -2.996540 -0.790436 -1.181130 15 6 0 1.201287 -0.246772 1.506204 16 1 0 0.616594 0.590886 1.878084 17 1 0 0.857902 -1.154654 2.000863 18 1 0 2.247067 -0.084767 1.761935 19 8 0 1.514951 0.854214 -0.636967 20 8 0 0.936463 1.930189 -0.202254 21 1 0 -0.914550 1.671294 0.120766 22 8 0 -1.758002 1.225563 -0.005802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088612 0.000000 3 H 1.088947 1.768066 0.000000 4 H 1.088487 1.767603 1.770871 0.000000 5 C 1.517840 2.142269 2.159725 2.155973 0.000000 6 C 2.496528 2.790853 2.680533 3.447236 1.530377 7 H 2.531081 2.393629 2.711158 3.584524 2.101721 8 H 2.809323 3.290529 2.563160 3.745121 2.144918 9 C 3.908214 4.115558 4.198505 4.762989 2.640912 10 H 4.115247 4.172564 4.650407 4.866131 2.819436 11 C 4.930097 4.951721 5.034473 5.910807 3.919464 12 H 4.930022 4.713698 5.076855 5.950220 4.146706 13 H 5.893262 5.927445 6.058413 6.826411 4.754444 14 H 5.102809 5.226262 4.973001 6.114169 4.231236 15 C 2.511498 2.751983 3.458878 2.760270 1.513488 16 H 3.455726 3.781443 4.291436 3.711921 2.160236 17 H 2.828375 2.632479 3.801854 3.220510 2.137020 18 H 2.681747 2.981172 3.700947 2.481498 2.149085 19 O 2.321680 3.297457 2.593883 2.502348 1.489933 20 O 3.531310 4.410493 3.848438 3.698717 2.345907 21 H 4.315204 4.917651 4.597254 4.862698 2.856461 22 O 4.647315 5.111468 4.851364 5.355009 3.242487 6 7 8 9 10 6 C 0.000000 7 H 1.092689 0.000000 8 H 1.092158 1.753422 0.000000 9 C 1.527416 2.121406 2.148601 0.000000 10 H 2.149244 2.511894 3.047290 1.096801 0.000000 11 C 2.497762 2.596318 2.787896 1.515690 2.132221 12 H 2.774258 2.421848 3.212544 2.161507 2.452920 13 H 3.442164 3.625298 3.750819 2.141841 2.479498 14 H 2.723565 2.873462 2.568858 2.151535 3.043936 15 C 2.558064 2.944315 3.457343 3.025766 2.625073 16 H 2.859287 3.456298 3.729162 2.797615 2.267739 17 H 2.768899 2.768300 3.803989 3.136256 2.525093 18 H 3.490830 3.844004 4.272367 4.088879 3.692637 19 O 2.485495 3.345557 2.566688 3.368974 3.728031 20 O 2.992698 4.015126 3.117406 3.286433 3.584924 21 H 2.543596 3.564921 2.776586 1.933592 2.360488 22 O 2.450693 3.342042 2.650203 1.411068 2.057528 11 12 13 14 15 11 C 0.000000 12 H 1.089739 0.000000 13 H 1.087989 1.769907 0.000000 14 H 1.090210 1.773396 1.765203 0.000000 15 C 4.397983 4.540909 5.023224 5.013890 0.000000 16 H 4.242834 4.566670 4.662698 4.931692 1.087121 17 H 4.271043 4.164745 4.891715 5.011433 1.089427 18 H 5.478444 5.605311 6.105024 6.054339 1.088714 19 O 4.713893 5.200343 5.449407 4.832654 2.429760 20 O 4.697207 5.378181 5.206725 4.881446 2.779950 21 H 3.186107 4.048426 3.462757 3.477030 3.174143 22 O 2.347723 3.307378 2.543573 2.641898 3.634739 16 17 18 19 20 16 H 0.000000 17 H 1.766413 0.000000 18 H 1.768739 1.769611 0.000000 19 O 2.683630 3.380150 2.678136 0.000000 20 O 2.494766 3.791590 3.104154 1.296667 0.000000 21 H 2.569018 3.829143 3.971525 2.672874 1.896739 22 O 3.096861 4.066336 4.569731 3.353878 2.791995 21 22 21 H 0.000000 22 O 0.962345 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 2.019528 -1.430848 -0.514829 2 1 0 1.836288 -2.395156 -0.044074 3 1 0 1.905226 -1.543368 -1.591899 4 1 0 3.042965 -1.129050 -0.299663 5 6 0 1.037481 -0.408692 0.027960 6 6 0 -0.380037 -0.745909 -0.439993 7 1 0 -0.472658 -1.828154 -0.321096 8 1 0 -0.451797 -0.539608 -1.510087 9 6 0 -1.575824 -0.115717 0.271308 10 1 0 -1.443954 -0.228397 1.354306 11 6 0 -2.857252 -0.819386 -0.128828 12 1 0 -2.842220 -1.864907 0.178079 13 1 0 -3.705812 -0.328863 0.343456 14 1 0 -2.992507 -0.770879 -1.209527 15 6 0 1.175569 -0.232902 1.524848 16 1 0 0.594759 0.615639 1.877652 17 1 0 0.816495 -1.130404 2.027247 18 1 0 2.219563 -0.077986 1.792012 19 8 0 1.528241 0.835394 -0.628777 20 8 0 0.955272 1.923015 -0.216305 21 1 0 -0.902330 1.687290 0.085965 22 8 0 -1.748613 1.248413 -0.045563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3016735 1.1850991 0.9639843 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 512.8198969604 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 = 512.8046661547 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.77D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002438 0.000922 0.005141 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999523 -0.013378 -0.004791 -0.027435 Ang= -3.54 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050737119 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518197 -0.000989904 0.000412482 2 1 0.000190245 -0.000382869 -0.000062996 3 1 0.000051402 -0.000152691 -0.000411757 4 1 0.000481763 -0.000121674 -0.000101596 5 6 0.002680747 0.001692794 -0.001417292 6 6 -0.000497218 -0.001064429 0.000042922 7 1 -0.000100840 -0.000176216 -0.000401038 8 1 -0.000361363 -0.000008572 -0.000346178 9 6 -0.001574187 0.000875424 -0.001431969 10 1 -0.000375981 -0.000600675 0.000454893 11 6 -0.000467489 -0.000502280 0.000476487 12 1 -0.000206814 -0.000339154 0.000007434 13 1 -0.000541565 -0.000040059 0.000065396 14 1 -0.000140505 -0.000006096 -0.000362519 15 6 0.000362026 -0.000288657 0.001094787 16 1 0.000182780 -0.000016444 0.000531941 17 1 0.000026690 -0.000089562 0.000329001 18 1 0.000269540 0.000074792 0.000343187 19 8 -0.002804850 0.001414388 0.002083873 20 8 0.001470118 -0.000871091 -0.001771036 21 1 0.000096846 0.001993785 -0.000874791 22 8 0.000740459 -0.000400809 0.001338766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804850 RMS 0.000894630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545358 RMS 0.000819533 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00245 0.00358 0.00402 0.00409 Eigenvalues --- 0.00743 0.01338 0.03146 0.04156 0.04511 Eigenvalues --- 0.04687 0.04858 0.05574 0.05582 0.05588 Eigenvalues --- 0.05727 0.05759 0.05782 0.06333 0.07148 Eigenvalues --- 0.08438 0.09373 0.12962 0.15697 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.16290 0.16733 Eigenvalues --- 0.17627 0.19996 0.23744 0.27886 0.28194 Eigenvalues --- 0.29452 0.29547 0.29894 0.31226 0.33456 Eigenvalues --- 0.33780 0.33921 0.34074 0.34097 0.34141 Eigenvalues --- 0.34219 0.34236 0.34239 0.34263 0.34400 Eigenvalues --- 0.34499 0.41806 0.51426 0.55496 0.57437 RFO step: Lambda=-3.68318527D-04 EMin= 2.33528649D-03 Quartic linear search produced a step of -0.02140. Iteration 1 RMS(Cart)= 0.02254663 RMS(Int)= 0.00038723 Iteration 2 RMS(Cart)= 0.00042125 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00029 0.00002 -0.00045 -0.00043 2.05675 R2 2.05781 0.00042 0.00002 -0.00005 -0.00003 2.05778 R3 2.05694 0.00040 0.00002 -0.00012 -0.00010 2.05684 R4 2.86830 0.00196 0.00003 0.00421 0.00424 2.87255 R5 2.89199 0.00355 0.00001 0.01061 0.01061 2.90261 R6 2.86008 0.00233 0.00003 0.00531 0.00534 2.86542 R7 2.81556 -0.00010 0.00005 -0.00346 -0.00340 2.81216 R8 2.06488 0.00014 0.00002 -0.00085 -0.00082 2.06406 R9 2.06388 0.00037 0.00002 -0.00010 -0.00008 2.06380 R10 2.88640 0.00216 0.00002 0.00542 0.00544 2.89184 R11 2.07265 0.00047 0.00002 0.00028 0.00030 2.07296 R12 2.86424 0.00151 0.00003 0.00282 0.00285 2.86709 R13 2.66653 0.00133 0.00005 0.00025 0.00030 2.66683 R14 2.05931 0.00032 0.00002 -0.00039 -0.00036 2.05894 R15 2.05600 0.00043 0.00002 -0.00008 -0.00006 2.05594 R16 2.06020 0.00038 0.00002 -0.00017 -0.00015 2.06005 R17 2.05436 0.00007 0.00002 -0.00092 -0.00090 2.05346 R18 2.05872 0.00022 0.00002 -0.00065 -0.00063 2.05809 R19 2.05737 0.00035 0.00002 -0.00026 -0.00024 2.05713 R20 2.45035 -0.00197 0.00009 -0.00758 -0.00749 2.44286 R21 1.81857 0.00089 0.00004 -0.00083 -0.00078 1.81778 A1 1.89497 -0.00025 0.00000 -0.00148 -0.00148 1.89349 A2 1.89482 -0.00032 0.00000 -0.00111 -0.00111 1.89371 A3 1.91026 0.00038 0.00000 0.00205 0.00205 1.91232 A4 1.89955 -0.00024 -0.00001 -0.00123 -0.00123 1.89831 A5 1.93411 0.00006 0.00001 -0.00042 -0.00041 1.93371 A6 1.92936 0.00036 0.00000 0.00208 0.00208 1.93144 A7 1.91936 0.00000 0.00004 -0.00357 -0.00352 1.91584 A8 1.95290 -0.00092 0.00002 -0.00641 -0.00638 1.94652 A9 1.76356 0.00044 0.00002 0.00154 0.00157 1.76512 A10 1.99602 0.00083 0.00000 0.00446 0.00444 2.00046 A11 1.93296 -0.00076 -0.00007 -0.00168 -0.00177 1.93120 A12 1.88485 0.00034 -0.00002 0.00542 0.00540 1.89025 A13 1.83743 -0.00039 0.00005 0.00012 0.00015 1.83758 A14 1.89530 -0.00039 -0.00002 -0.00121 -0.00121 1.89408 A15 2.08500 0.00181 -0.00006 0.01057 0.01049 2.09549 A16 1.86307 0.00010 0.00001 -0.00429 -0.00429 1.85878 A17 1.86671 -0.00039 0.00005 -0.00128 -0.00126 1.86545 A18 1.90383 -0.00085 -0.00002 -0.00521 -0.00523 1.89859 A19 1.90003 -0.00017 0.00002 -0.00361 -0.00361 1.89641 A20 1.92559 0.00018 0.00002 0.00054 0.00054 1.92612 A21 1.97159 0.00036 -0.00004 0.00638 0.00633 1.97792 A22 1.89086 -0.00036 0.00003 -0.00742 -0.00740 1.88346 A23 1.91323 0.00005 -0.00002 0.00151 0.00150 1.91473 A24 1.86085 -0.00009 0.00000 0.00215 0.00214 1.86299 A25 1.93843 0.00024 0.00000 0.00132 0.00131 1.93974 A26 1.91291 0.00041 0.00000 0.00268 0.00267 1.91558 A27 1.92402 0.00000 0.00001 -0.00080 -0.00079 1.92323 A28 1.89765 -0.00030 0.00000 -0.00124 -0.00124 1.89640 A29 1.90030 -0.00015 0.00000 -0.00106 -0.00106 1.89924 A30 1.88965 -0.00021 0.00000 -0.00098 -0.00099 1.88867 A31 1.94216 0.00071 0.00001 0.00398 0.00399 1.94615 A32 1.90746 0.00020 0.00001 0.00066 0.00066 1.90812 A33 1.92487 0.00018 0.00000 0.00074 0.00074 1.92561 A34 1.89365 -0.00039 0.00000 -0.00163 -0.00164 1.89202 A35 1.89823 -0.00045 -0.00001 -0.00212 -0.00212 1.89611 A36 1.89665 -0.00027 -0.00001 -0.00181 -0.00182 1.89484 A37 1.99832 0.00354 -0.00006 0.01526 0.01520 2.01352 A38 1.87811 0.00349 -0.00002 0.02049 0.02048 1.89859 D1 -1.18607 -0.00032 -0.00003 -0.00189 -0.00193 -1.18801 D2 1.05228 0.00007 0.00002 -0.00380 -0.00377 1.04851 D3 3.05392 0.00032 0.00002 0.00068 0.00071 3.05463 D4 0.90330 -0.00035 -0.00003 -0.00267 -0.00271 0.90060 D5 -3.14153 0.00004 0.00003 -0.00458 -0.00454 3.13712 D6 -1.13988 0.00029 0.00003 -0.00009 -0.00006 -1.13995 D7 3.01086 -0.00039 -0.00003 -0.00311 -0.00315 3.00771 D8 -1.03397 0.00000 0.00002 -0.00502 -0.00498 -1.03896 D9 0.96767 0.00025 0.00003 -0.00053 -0.00051 0.96716 D10 0.75025 -0.00044 0.00035 -0.01998 -0.01964 0.73061 D11 -1.23973 -0.00018 0.00032 -0.01457 -0.01425 -1.25398 D12 2.84636 -0.00010 0.00042 -0.01478 -0.01437 2.83199 D13 -1.46415 0.00015 0.00028 -0.01185 -0.01157 -1.47572 D14 2.82906 0.00040 0.00025 -0.00644 -0.00618 2.82288 D15 0.63196 0.00048 0.00035 -0.00665 -0.00629 0.62566 D16 2.68466 -0.00032 0.00036 -0.02098 -0.02062 2.66405 D17 0.69468 -0.00006 0.00033 -0.01557 -0.01523 0.67946 D18 -1.50242 0.00002 0.00043 -0.01578 -0.01534 -1.51776 D19 2.97080 0.00009 -0.00001 0.00243 0.00242 2.97321 D20 -1.22141 0.00017 -0.00001 0.00332 0.00332 -1.21810 D21 0.86258 0.00007 -0.00001 0.00196 0.00195 0.86453 D22 -1.11540 0.00000 0.00007 -0.00424 -0.00418 -1.11958 D23 0.97558 0.00008 0.00008 -0.00335 -0.00328 0.97229 D24 3.05957 -0.00002 0.00007 -0.00471 -0.00465 3.05492 D25 1.04499 -0.00016 -0.00004 0.00081 0.00078 1.04577 D26 3.13597 -0.00008 -0.00003 0.00170 0.00168 3.13765 D27 -1.06322 -0.00018 -0.00004 0.00034 0.00031 -1.06291 D28 -3.00715 -0.00001 -0.00062 -0.05626 -0.05689 -3.06404 D29 1.24285 0.00007 -0.00066 -0.05229 -0.05295 1.18989 D30 -0.95516 -0.00070 -0.00059 -0.06061 -0.06119 -1.01635 D31 -0.84043 -0.00030 -0.00018 -0.01952 -0.01971 -0.86014 D32 -2.91318 0.00013 -0.00024 -0.00859 -0.00883 -2.92201 D33 1.28914 -0.00012 -0.00022 -0.01592 -0.01615 1.27299 D34 1.24082 0.00006 -0.00012 -0.01338 -0.01350 1.22732 D35 -0.83193 0.00049 -0.00018 -0.00245 -0.00262 -0.83455 D36 -2.91279 0.00025 -0.00016 -0.00978 -0.00995 -2.92274 D37 -3.03349 -0.00045 -0.00009 -0.02168 -0.02175 -3.05525 D38 1.17694 -0.00001 -0.00014 -0.01074 -0.01087 1.16606 D39 -0.90392 -0.00026 -0.00013 -0.01807 -0.01820 -0.92212 D40 1.09561 -0.00030 0.00004 -0.00843 -0.00839 1.08722 D41 -3.09044 -0.00026 0.00004 -0.00739 -0.00735 -3.09779 D42 -1.01219 -0.00027 0.00003 -0.00743 -0.00739 -1.01958 D43 -0.98273 0.00002 0.00000 0.00016 0.00015 -0.98258 D44 1.11441 0.00006 -0.00001 0.00120 0.00119 1.11559 D45 -3.09052 0.00005 -0.00001 0.00116 0.00115 -3.08938 D46 -3.04066 0.00018 0.00000 0.00105 0.00105 -3.03961 D47 -0.94352 0.00023 0.00000 0.00209 0.00209 -0.94143 D48 1.13473 0.00022 0.00000 0.00205 0.00205 1.13678 D49 -0.88662 0.00040 -0.00007 0.02436 0.02429 -0.86233 D50 1.23552 0.00046 -0.00009 0.02514 0.02506 1.26058 D51 -3.00452 0.00002 -0.00007 0.01835 0.01828 -2.98624 Item Value Threshold Converged? Maximum Force 0.003545 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.135314 0.001800 NO RMS Displacement 0.022689 0.001200 NO Predicted change in Energy=-1.868896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030442 -1.415180 -0.552533 2 1 0 1.860038 -2.383650 -0.086048 3 1 0 1.897601 -1.521780 -1.628060 4 1 0 3.057060 -1.112432 -0.354837 5 6 0 1.052796 -0.398242 0.013776 6 6 0 -0.374253 -0.741412 -0.439039 7 1 0 -0.452687 -1.826864 -0.345978 8 1 0 -0.464648 -0.514004 -1.503386 9 6 0 -1.576243 -0.144333 0.296161 10 1 0 -1.439301 -0.296303 1.373879 11 6 0 -2.852711 -0.852971 -0.116587 12 1 0 -2.821470 -1.907977 0.153778 13 1 0 -3.705406 -0.392161 0.377599 14 1 0 -2.997594 -0.770176 -1.193872 15 6 0 1.219271 -0.241229 1.512723 16 1 0 0.644173 0.599347 1.891521 17 1 0 0.874000 -1.146287 2.010500 18 1 0 2.267416 -0.086525 1.762681 19 8 0 1.525416 0.851035 -0.642328 20 8 0 0.921198 1.932810 -0.273860 21 1 0 -0.931792 1.687002 0.148278 22 8 0 -1.768851 1.228081 0.029815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088383 0.000000 3 H 1.088930 1.766927 0.000000 4 H 1.088432 1.766665 1.770031 0.000000 5 C 1.520086 2.145565 2.161401 2.159402 0.000000 6 C 2.499881 2.795283 2.680310 3.452341 1.535993 7 H 2.525486 2.392963 2.694561 3.581733 2.106385 8 H 2.818105 3.302815 2.571259 3.752294 2.148910 9 C 3.917080 4.119303 4.203282 4.777920 2.656324 10 H 4.123356 4.168219 4.652778 4.885877 2.840919 11 C 4.934705 4.955191 5.029643 5.920260 3.934050 12 H 4.927756 4.711720 5.059024 5.953881 4.160388 13 H 5.900141 5.929179 6.057424 6.840044 4.772094 14 H 5.109648 5.237095 4.971555 6.122088 4.242924 15 C 2.510267 2.748930 3.458967 2.761203 1.516314 16 H 3.457378 3.779865 4.296243 3.714611 2.165198 17 H 2.824677 2.626567 3.798404 3.218962 2.139731 18 H 2.679869 2.976666 3.700519 2.481915 2.152008 19 O 2.323542 3.299183 2.596235 2.506748 1.488132 20 O 3.537954 4.421371 3.836849 3.720478 2.352415 21 H 4.346206 4.941602 4.632183 4.899071 2.881826 22 O 4.664825 5.121217 4.873720 5.377302 3.256820 6 7 8 9 10 6 C 0.000000 7 H 1.092253 0.000000 8 H 1.092117 1.750238 0.000000 9 C 1.530295 2.122648 2.147248 0.000000 10 H 2.149214 2.504782 3.045652 1.096961 0.000000 11 C 2.501834 2.600231 2.782257 1.517201 2.128167 12 H 2.775099 2.422286 3.200619 2.163632 2.448781 13 H 3.447528 3.627963 3.749061 2.145084 2.477295 14 H 2.729930 2.883066 2.564613 2.152236 3.040752 15 C 2.568827 2.960481 3.465097 3.050296 2.662765 16 H 2.875123 3.477930 3.740912 2.833457 2.326157 17 H 2.778903 2.788597 3.813025 3.153817 2.545412 18 H 3.500695 3.856706 4.279498 4.114333 3.732952 19 O 2.487159 3.342433 2.562247 3.389957 3.764442 20 O 2.976061 4.003486 3.069072 3.297977 3.640871 21 H 2.559880 3.580654 2.791173 1.947042 2.386035 22 O 2.458379 3.347566 2.662051 1.411225 2.058848 11 12 13 14 15 11 C 0.000000 12 H 1.089546 0.000000 13 H 1.087959 1.768936 0.000000 14 H 1.090132 1.772504 1.764486 0.000000 15 C 4.428308 4.577375 5.056058 5.038590 0.000000 16 H 4.286014 4.617045 4.711038 4.965653 1.086644 17 H 4.301036 4.205245 4.919963 5.039713 1.089093 18 H 5.507703 5.639416 6.138931 6.076917 1.088587 19 O 4.727371 5.209736 5.472412 4.836337 2.435366 20 O 4.693366 5.379784 5.218750 4.848658 2.829694 21 H 3.195550 4.061377 3.473966 3.479458 3.194817 22 O 2.350949 3.310322 2.548800 2.645799 3.645100 16 17 18 19 20 16 H 0.000000 17 H 1.764714 0.000000 18 H 1.766901 1.768083 0.000000 19 O 2.694499 3.383953 2.685824 0.000000 20 O 2.558073 3.834236 3.168204 1.292704 0.000000 21 H 2.589508 3.841391 3.998329 2.713258 1.916297 22 O 3.111902 4.067604 4.585026 3.383214 2.797360 21 22 21 H 0.000000 22 O 0.961930 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 2.025161 -1.424874 -0.521296 2 1 0 1.840718 -2.392569 -0.058561 3 1 0 1.907560 -1.529317 -1.598807 4 1 0 3.050922 -1.129915 -0.307989 5 6 0 1.046699 -0.401377 0.031629 6 6 0 -0.375938 -0.733525 -0.442772 7 1 0 -0.463726 -1.818470 -0.352191 8 1 0 -0.448809 -0.504297 -1.508072 9 6 0 -1.584313 -0.128406 0.275186 10 1 0 -1.464546 -0.282558 1.354637 11 6 0 -2.859673 -0.827167 -0.157353 12 1 0 -2.840217 -1.882669 0.112180 13 1 0 -3.716217 -0.360626 0.324649 14 1 0 -2.987896 -0.742132 -1.236573 15 6 0 1.191999 -0.247230 1.533074 16 1 0 0.617523 0.597148 1.904285 17 1 0 0.832713 -1.150262 2.024574 18 1 0 2.237417 -0.100528 1.798780 19 8 0 1.538204 0.845099 -0.615872 20 8 0 0.936539 1.930894 -0.255133 21 1 0 -0.924285 1.698289 0.139102 22 8 0 -1.762839 1.245679 0.007652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2895599 1.1761950 0.9586640 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 511.6840724848 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.6688633835 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004380 -0.000615 -0.001791 Ang= -0.55 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050831813 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039642 -0.000081897 -0.000047498 2 1 -0.000062739 -0.000305820 0.000234988 3 1 0.000017919 -0.000077814 -0.000447806 4 1 0.000427457 0.000141639 0.000023046 5 6 -0.000056943 0.000724885 -0.000720228 6 6 -0.000200743 -0.000010208 0.000088774 7 1 -0.000170533 -0.000332953 -0.000008084 8 1 0.000203031 0.000188753 -0.000512759 9 6 0.000615982 0.000965850 0.000144801 10 1 0.000219871 0.000008726 0.000796360 11 6 0.000096716 0.000097019 -0.000393507 12 1 0.000066454 -0.000380144 0.000140846 13 1 -0.000298822 0.000203396 0.000192801 14 1 -0.000218680 -0.000012545 -0.000498615 15 6 -0.000172469 0.000376789 -0.000362637 16 1 -0.000593469 0.000612120 0.000258809 17 1 -0.000189215 -0.000292831 0.000241630 18 1 0.000417427 0.000087824 0.000086104 19 8 0.000780285 -0.001698188 -0.000526137 20 8 -0.000965476 0.000684557 0.001412162 21 1 0.001270906 -0.000134182 -0.000911740 22 8 -0.001226600 -0.000764976 0.000808690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001698188 RMS 0.000533864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609170 RMS 0.000517034 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.47D-05 DEPred=-1.87D-04 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.0614D-01 3.8971D-01 Trust test= 5.07D-01 RLast= 1.30D-01 DXMaxT set to 3.90D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00282 0.00358 0.00402 0.00410 Eigenvalues --- 0.00843 0.01122 0.03186 0.04141 0.04500 Eigenvalues --- 0.04682 0.04837 0.05554 0.05566 0.05582 Eigenvalues --- 0.05711 0.05745 0.05777 0.06357 0.07263 Eigenvalues --- 0.08450 0.09487 0.13031 0.15636 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16036 0.16528 0.16697 Eigenvalues --- 0.19162 0.20019 0.23747 0.27422 0.28123 Eigenvalues --- 0.28840 0.29526 0.29686 0.31368 0.33469 Eigenvalues --- 0.33814 0.33930 0.34072 0.34113 0.34171 Eigenvalues --- 0.34219 0.34236 0.34246 0.34270 0.34517 Eigenvalues --- 0.35594 0.42845 0.48270 0.52874 0.59835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.75758183D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67848 0.32152 Iteration 1 RMS(Cart)= 0.02687593 RMS(Int)= 0.00036233 Iteration 2 RMS(Cart)= 0.00043296 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05675 0.00038 0.00014 -0.00005 0.00009 2.05684 R2 2.05778 0.00045 0.00001 0.00038 0.00039 2.05816 R3 2.05684 0.00045 0.00003 0.00030 0.00034 2.05718 R4 2.87255 0.00058 -0.00136 0.00350 0.00214 2.87469 R5 2.90261 -0.00025 -0.00341 0.00573 0.00232 2.90493 R6 2.86542 0.00024 -0.00172 0.00353 0.00182 2.86724 R7 2.81216 -0.00130 0.00109 -0.00657 -0.00548 2.80668 R8 2.06406 0.00034 0.00026 -0.00039 -0.00013 2.06393 R9 2.06380 0.00052 0.00003 0.00051 0.00054 2.06434 R10 2.89184 -0.00028 -0.00175 0.00207 0.00032 2.89216 R11 2.07296 0.00081 -0.00010 0.00137 0.00127 2.07422 R12 2.86709 0.00049 -0.00092 0.00235 0.00143 2.86853 R13 2.66683 -0.00086 -0.00010 -0.00195 -0.00204 2.66479 R14 2.05894 0.00040 0.00012 0.00002 0.00014 2.05908 R15 2.05594 0.00041 0.00002 0.00026 0.00027 2.05622 R16 2.06005 0.00052 0.00005 0.00042 0.00047 2.06052 R17 2.05346 0.00088 0.00029 0.00056 0.00085 2.05431 R18 2.05809 0.00041 0.00020 -0.00013 0.00007 2.05816 R19 2.05713 0.00043 0.00008 0.00019 0.00027 2.05740 R20 2.44286 0.00143 0.00241 -0.00545 -0.00304 2.43982 R21 1.81778 0.00093 0.00025 -0.00024 0.00001 1.81779 A1 1.89349 0.00001 0.00048 -0.00078 -0.00031 1.89318 A2 1.89371 0.00002 0.00036 -0.00071 -0.00035 1.89336 A3 1.91232 -0.00009 -0.00066 0.00101 0.00035 1.91266 A4 1.89831 -0.00007 0.00040 -0.00104 -0.00064 1.89767 A5 1.93371 0.00012 0.00013 0.00008 0.00021 1.93392 A6 1.93144 0.00001 -0.00067 0.00137 0.00070 1.93214 A7 1.91584 0.00017 0.00113 0.00133 0.00246 1.91830 A8 1.94652 0.00045 0.00205 -0.00114 0.00091 1.94743 A9 1.76512 0.00021 -0.00050 0.00531 0.00481 1.76993 A10 2.00046 -0.00047 -0.00143 -0.00041 -0.00184 1.99862 A11 1.93120 0.00021 0.00057 -0.00336 -0.00280 1.92839 A12 1.89025 -0.00049 -0.00174 -0.00117 -0.00292 1.88733 A13 1.83758 0.00066 -0.00005 0.00365 0.00361 1.84119 A14 1.89408 0.00057 0.00039 -0.00079 -0.00041 1.89367 A15 2.09549 -0.00214 -0.00337 -0.00112 -0.00449 2.09100 A16 1.85878 -0.00027 0.00138 -0.00131 0.00007 1.85885 A17 1.86545 0.00058 0.00040 0.00236 0.00278 1.86823 A18 1.89859 0.00074 0.00168 -0.00258 -0.00091 1.89769 A19 1.89641 -0.00017 0.00116 -0.00363 -0.00246 1.89395 A20 1.92612 0.00047 -0.00017 0.00190 0.00174 1.92786 A21 1.97792 -0.00056 -0.00203 0.00043 -0.00160 1.97632 A22 1.88346 0.00008 0.00238 -0.00262 -0.00023 1.88323 A23 1.91473 0.00022 -0.00048 0.00177 0.00128 1.91601 A24 1.86299 0.00000 -0.00069 0.00210 0.00142 1.86441 A25 1.93974 -0.00013 -0.00042 0.00031 -0.00011 1.93963 A26 1.91558 -0.00008 -0.00086 0.00150 0.00064 1.91623 A27 1.92323 0.00026 0.00025 0.00042 0.00068 1.92391 A28 1.89640 0.00006 0.00040 -0.00087 -0.00046 1.89594 A29 1.89924 -0.00004 0.00034 -0.00064 -0.00030 1.89894 A30 1.88867 -0.00008 0.00032 -0.00080 -0.00048 1.88818 A31 1.94615 -0.00013 -0.00128 0.00196 0.00068 1.94682 A32 1.90812 0.00009 -0.00021 0.00061 0.00040 1.90852 A33 1.92561 0.00002 -0.00024 0.00075 0.00052 1.92613 A34 1.89202 -0.00005 0.00053 -0.00169 -0.00116 1.89086 A35 1.89611 0.00007 0.00068 -0.00097 -0.00028 1.89582 A36 1.89484 0.00000 0.00058 -0.00079 -0.00021 1.89463 A37 2.01352 -0.00261 -0.00489 0.00317 -0.00172 2.01180 A38 1.89859 -0.00083 -0.00658 0.01135 0.00477 1.90336 D1 -1.18801 0.00015 0.00062 -0.00520 -0.00457 -1.19258 D2 1.04851 0.00000 0.00121 -0.00558 -0.00437 1.04414 D3 3.05463 -0.00027 -0.00023 -0.00458 -0.00481 3.04982 D4 0.90060 0.00018 0.00087 -0.00547 -0.00460 0.89600 D5 3.13712 0.00003 0.00146 -0.00585 -0.00440 3.13272 D6 -1.13995 -0.00024 0.00002 -0.00486 -0.00484 -1.14479 D7 3.00771 0.00018 0.00101 -0.00581 -0.00479 3.00292 D8 -1.03896 0.00003 0.00160 -0.00619 -0.00459 -1.04355 D9 0.96716 -0.00024 0.00016 -0.00519 -0.00503 0.96213 D10 0.73061 0.00018 0.00632 0.01300 0.01932 0.74993 D11 -1.25398 -0.00008 0.00458 0.01308 0.01767 -1.23631 D12 2.83199 0.00010 0.00462 0.01844 0.02306 2.85505 D13 -1.47572 -0.00019 0.00372 0.01376 0.01748 -1.45823 D14 2.82288 -0.00045 0.00199 0.01384 0.01583 2.83871 D15 0.62566 -0.00028 0.00202 0.01920 0.02122 0.64688 D16 2.66405 0.00063 0.00663 0.01827 0.02490 2.68895 D17 0.67946 0.00037 0.00490 0.01835 0.02325 0.70270 D18 -1.51776 0.00055 0.00493 0.02371 0.02864 -1.48912 D19 2.97321 0.00005 -0.00078 0.00434 0.00356 2.97677 D20 -1.21810 -0.00004 -0.00107 0.00387 0.00281 -1.21529 D21 0.86453 0.00003 -0.00063 0.00374 0.00312 0.86764 D22 -1.11958 0.00027 0.00135 0.00485 0.00620 -1.11338 D23 0.97229 0.00018 0.00106 0.00439 0.00545 0.97774 D24 3.05492 0.00025 0.00150 0.00426 0.00576 3.06067 D25 1.04577 -0.00016 -0.00025 -0.00075 -0.00100 1.04477 D26 3.13765 -0.00025 -0.00054 -0.00122 -0.00176 3.13589 D27 -1.06291 -0.00018 -0.00010 -0.00135 -0.00145 -1.06436 D28 -3.06404 0.00033 0.01829 0.02268 0.04098 -3.02306 D29 1.18989 -0.00005 0.01703 0.01978 0.03682 1.22671 D30 -1.01635 0.00075 0.01968 0.02346 0.04313 -0.97323 D31 -0.86014 0.00020 0.00634 0.00684 0.01318 -0.84696 D32 -2.92201 -0.00007 0.00284 0.01109 0.01394 -2.90808 D33 1.27299 -0.00002 0.00519 0.00677 0.01197 1.28496 D34 1.22732 0.00012 0.00434 0.01295 0.01729 1.24461 D35 -0.83455 -0.00015 0.00084 0.01721 0.01805 -0.81650 D36 -2.92274 -0.00010 0.00320 0.01288 0.01609 -2.90665 D37 -3.05525 0.00046 0.00699 0.01137 0.01836 -3.03689 D38 1.16606 0.00019 0.00350 0.01563 0.01912 1.18518 D39 -0.92212 0.00025 0.00585 0.01130 0.01715 -0.90496 D40 1.08722 0.00021 0.00270 -0.00443 -0.00174 1.08548 D41 -3.09779 0.00014 0.00236 -0.00433 -0.00197 -3.09976 D42 -1.01958 0.00016 0.00238 -0.00412 -0.00174 -1.02132 D43 -0.98258 0.00010 -0.00005 0.00043 0.00039 -0.98219 D44 1.11559 0.00003 -0.00038 0.00054 0.00016 1.11575 D45 -3.08938 0.00005 -0.00037 0.00075 0.00038 -3.08899 D46 -3.03961 -0.00020 -0.00034 -0.00140 -0.00174 -3.04134 D47 -0.94143 -0.00026 -0.00067 -0.00129 -0.00196 -0.94340 D48 1.13678 -0.00025 -0.00066 -0.00108 -0.00174 1.13504 D49 -0.86233 0.00091 -0.00781 0.05162 0.04381 -0.81852 D50 1.26058 0.00046 -0.00806 0.04853 0.04047 1.30105 D51 -2.98624 0.00067 -0.00588 0.04752 0.04165 -2.94460 Item Value Threshold Converged? Maximum Force 0.002609 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.169987 0.001800 NO RMS Displacement 0.026845 0.001200 NO Predicted change in Energy=-1.045411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036184 -1.407072 -0.560673 2 1 0 1.874825 -2.380240 -0.100683 3 1 0 1.901726 -1.507496 -1.636800 4 1 0 3.061283 -1.098041 -0.363833 5 6 0 1.051177 -0.401078 0.015382 6 6 0 -0.375916 -0.745890 -0.440208 7 1 0 -0.460060 -1.830237 -0.340291 8 1 0 -0.462262 -0.524864 -1.506526 9 6 0 -1.575412 -0.134008 0.287206 10 1 0 -1.431271 -0.263924 1.367549 11 6 0 -2.854874 -0.851879 -0.102460 12 1 0 -2.821282 -1.901045 0.189757 13 1 0 -3.705042 -0.381644 0.387502 14 1 0 -3.007505 -0.792043 -1.180446 15 6 0 1.215011 -0.256591 1.516851 16 1 0 0.631304 0.574802 1.903950 17 1 0 0.877712 -1.169288 2.006159 18 1 0 2.261434 -0.094290 1.769805 19 8 0 1.510622 0.858719 -0.623161 20 8 0 0.928164 1.932584 -0.205441 21 1 0 -0.923831 1.688783 0.058324 22 8 0 -1.767532 1.231489 -0.007779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088431 0.000000 3 H 1.089134 1.766935 0.000000 4 H 1.088610 1.766624 1.769935 0.000000 5 C 1.521218 2.146846 2.162707 2.161039 0.000000 6 C 2.503977 2.802179 2.683193 3.456035 1.537222 7 H 2.541431 2.410727 2.713509 3.596737 2.110175 8 H 2.813390 3.298604 2.563392 3.748286 2.149890 9 C 3.922145 4.135233 4.204611 4.780392 2.654088 10 H 4.128932 4.191035 4.656335 4.886356 2.830144 11 C 4.943749 4.970508 5.040761 5.927042 3.933744 12 H 4.939852 4.729419 5.079172 5.962872 4.156470 13 H 5.908656 5.947069 6.066398 6.845501 4.770793 14 H 5.118709 5.246466 4.982035 6.131123 4.249207 15 C 2.512775 2.749846 3.461481 2.766537 1.517276 16 H 3.460619 3.781160 4.299633 3.721027 2.166869 17 H 2.826169 2.626676 3.799229 3.223340 2.140894 18 H 2.684262 2.978885 3.705604 2.489918 2.153332 19 O 2.326786 3.300982 2.603729 2.510122 1.485233 20 O 3.536552 4.416739 3.851073 3.709444 2.347312 21 H 4.327721 4.941124 4.590580 4.881162 2.875765 22 O 4.662183 5.130300 4.859959 5.373168 3.257442 6 7 8 9 10 6 C 0.000000 7 H 1.092187 0.000000 8 H 1.092402 1.750460 0.000000 9 C 1.530465 2.124842 2.146939 0.000000 10 H 2.148035 2.512629 3.044237 1.097632 0.000000 11 C 2.504105 2.597861 2.793373 1.517959 2.129146 12 H 2.776879 2.421019 3.215000 2.164279 2.449386 13 H 3.449763 3.627397 3.758121 2.146324 2.478787 14 H 2.734108 2.876314 2.579917 2.153579 3.042319 15 C 2.569152 2.954860 3.467856 3.051806 2.650501 16 H 2.872942 3.465819 3.746532 2.825928 2.290284 17 H 2.781287 2.780704 3.814416 3.169293 2.561036 18 H 3.502050 3.856494 4.282320 4.113522 3.718421 19 O 2.483398 3.345757 2.566498 3.367177 3.725317 20 O 2.988304 4.013000 3.108884 3.283504 3.586904 21 H 2.544874 3.571762 2.749916 1.949234 2.405126 22 O 2.456343 3.345775 2.652310 1.410145 2.059334 11 12 13 14 15 11 C 0.000000 12 H 1.089618 0.000000 13 H 1.088103 1.768817 0.000000 14 H 1.090381 1.772574 1.764496 0.000000 15 C 4.420464 4.555993 5.049554 5.039024 0.000000 16 H 4.267849 4.581335 4.692366 4.962126 1.087095 17 H 4.298746 4.185372 4.923623 5.039015 1.089132 18 H 5.500539 5.620935 6.131245 6.078861 1.088727 19 O 4.717503 5.200243 5.455556 4.842423 2.431245 20 O 4.698427 5.376917 5.212853 4.885051 2.800189 21 H 3.195269 4.062568 3.482838 3.468537 3.238276 22 O 2.351956 3.310918 2.551938 2.647143 3.665303 16 17 18 19 20 16 H 0.000000 17 H 1.764373 0.000000 18 H 1.767202 1.768098 0.000000 19 O 2.690743 3.380342 2.682952 0.000000 20 O 2.526109 3.809899 3.128486 1.291097 0.000000 21 H 2.658145 3.899768 4.031679 2.660825 1.886504 22 O 3.136935 4.100852 4.598919 3.356180 2.792379 21 22 21 H 0.000000 22 O 0.961935 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 2.030692 -1.419856 -0.533240 2 1 0 1.858896 -2.388640 -0.067809 3 1 0 1.905865 -1.527270 -1.609852 4 1 0 3.055775 -1.115727 -0.328834 5 6 0 1.046533 -0.403647 0.026094 6 6 0 -0.378278 -0.742959 -0.440633 7 1 0 -0.470128 -1.826011 -0.333708 8 1 0 -0.453085 -0.529163 -1.509294 9 6 0 -1.580810 -0.118422 0.270839 10 1 0 -1.447777 -0.241365 1.353421 11 6 0 -2.860953 -0.831205 -0.125865 12 1 0 -2.836686 -1.878406 0.174218 13 1 0 -3.712801 -0.352189 0.352535 14 1 0 -3.002934 -0.778269 -1.205666 15 6 0 1.196958 -0.249260 1.527981 16 1 0 0.614784 0.588508 1.903471 17 1 0 0.849330 -1.156278 2.020608 18 1 0 2.241915 -0.091578 1.789760 19 8 0 1.519883 0.848619 -0.617091 20 8 0 0.940179 1.929062 -0.212719 21 1 0 -0.915729 1.698607 0.035064 22 8 0 -1.761596 1.246053 -0.035810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2941920 1.1786052 0.9591658 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 512.0057038968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 511.9905285882 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.80D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000906 -0.000844 -0.000448 Ang= 0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050831386 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450742 0.000400911 -0.000175535 2 1 -0.000187917 -0.000227726 0.000221528 3 1 0.000021253 -0.000042727 -0.000350976 4 1 0.000247150 0.000207319 0.000128419 5 6 -0.000790747 -0.000274124 0.000518271 6 6 0.000155585 0.000167179 0.000062191 7 1 0.000128165 -0.000314522 0.000152864 8 1 0.000206949 0.000055323 -0.000453918 9 6 0.000865306 0.000062483 0.000571002 10 1 -0.000114845 0.000198654 0.000379250 11 6 0.000292599 0.000254194 -0.000511315 12 1 0.000095599 -0.000347751 0.000215029 13 1 -0.000192817 0.000247333 0.000175801 14 1 -0.000117891 0.000002826 -0.000364395 15 6 -0.000403628 0.000012696 -0.000081076 16 1 -0.000212654 0.000305209 -0.000099157 17 1 -0.000121671 -0.000383988 0.000126738 18 1 0.000399041 0.000020946 -0.000040752 19 8 0.002512340 -0.002061247 -0.001717683 20 8 -0.001531957 0.002226255 0.000750432 21 1 0.001119146 -0.000345100 0.000912824 22 8 -0.001918264 -0.000164144 -0.000419543 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512340 RMS 0.000701234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784787 RMS 0.000442289 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= 4.27D-07 DEPred=-1.05D-04 R=-4.08D-03 Trust test=-4.08D-03 RLast= 1.32D-01 DXMaxT set to 1.95D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00286 0.00365 0.00403 0.00412 Eigenvalues --- 0.00806 0.01780 0.03209 0.04134 0.04485 Eigenvalues --- 0.04680 0.04899 0.05549 0.05562 0.05585 Eigenvalues --- 0.05709 0.05739 0.05772 0.06428 0.07463 Eigenvalues --- 0.08441 0.09466 0.13026 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16021 0.16377 0.16508 0.17227 Eigenvalues --- 0.19688 0.21123 0.24220 0.27518 0.28204 Eigenvalues --- 0.28452 0.29513 0.29681 0.31441 0.33464 Eigenvalues --- 0.33814 0.33937 0.34072 0.34114 0.34177 Eigenvalues --- 0.34219 0.34238 0.34247 0.34270 0.34511 Eigenvalues --- 0.35430 0.42944 0.46832 0.52937 0.61073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.60473329D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46183 0.43691 0.10125 Iteration 1 RMS(Cart)= 0.03521639 RMS(Int)= 0.00040559 Iteration 2 RMS(Cart)= 0.00064514 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 0.00033 0.00000 0.00066 0.00066 2.05749 R2 2.05816 0.00035 -0.00020 0.00099 0.00079 2.05895 R3 2.05718 0.00031 -0.00017 0.00091 0.00074 2.05791 R4 2.87469 -0.00039 -0.00158 0.00235 0.00077 2.87546 R5 2.90493 -0.00066 -0.00232 0.00277 0.00044 2.90537 R6 2.86724 -0.00014 -0.00152 0.00248 0.00096 2.86820 R7 2.80668 0.00086 0.00329 -0.00375 -0.00046 2.80623 R8 2.06393 0.00032 0.00015 0.00041 0.00056 2.06450 R9 2.06434 0.00044 -0.00028 0.00122 0.00094 2.06528 R10 2.89216 0.00040 -0.00072 0.00183 0.00110 2.89326 R11 2.07422 0.00034 -0.00071 0.00183 0.00111 2.07534 R12 2.86853 -0.00002 -0.00106 0.00201 0.00095 2.86948 R13 2.66479 -0.00049 0.00107 -0.00182 -0.00075 2.66404 R14 2.05908 0.00039 -0.00004 0.00080 0.00076 2.05984 R15 2.05622 0.00034 -0.00014 0.00089 0.00075 2.05696 R16 2.06052 0.00038 -0.00024 0.00110 0.00086 2.06138 R17 2.05431 0.00031 -0.00037 0.00130 0.00093 2.05524 R18 2.05816 0.00042 0.00002 0.00073 0.00075 2.05891 R19 2.05740 0.00038 -0.00012 0.00090 0.00078 2.05818 R20 2.43982 0.00278 0.00239 -0.00098 0.00141 2.44123 R21 1.81779 0.00088 0.00007 0.00105 0.00113 1.81892 A1 1.89318 0.00006 0.00032 -0.00024 0.00008 1.89326 A2 1.89336 0.00017 0.00030 -0.00025 0.00005 1.89341 A3 1.91266 -0.00024 -0.00039 -0.00002 -0.00041 1.91225 A4 1.89767 0.00004 0.00047 -0.00066 -0.00019 1.89748 A5 1.93392 0.00016 -0.00007 0.00073 0.00066 1.93458 A6 1.93214 -0.00019 -0.00059 0.00039 -0.00020 1.93195 A7 1.91830 -0.00002 -0.00097 0.00137 0.00040 1.91871 A8 1.94743 0.00037 0.00016 0.00082 0.00097 1.94840 A9 1.76993 -0.00050 -0.00275 0.00280 0.00005 1.76998 A10 1.99862 -0.00043 0.00054 -0.00183 -0.00129 1.99733 A11 1.92839 0.00032 0.00169 -0.00165 0.00004 1.92844 A12 1.88733 0.00026 0.00102 -0.00104 -0.00002 1.88731 A13 1.84119 0.00007 -0.00196 0.00265 0.00069 1.84188 A14 1.89367 -0.00051 0.00035 -0.00121 -0.00086 1.89281 A15 2.09100 0.00028 0.00135 -0.00256 -0.00121 2.08979 A16 1.85885 0.00007 0.00040 -0.00027 0.00012 1.85897 A17 1.86823 -0.00039 -0.00137 0.00076 -0.00061 1.86762 A18 1.89769 0.00045 0.00102 0.00092 0.00194 1.89963 A19 1.89395 0.00027 0.00169 -0.00122 0.00047 1.89443 A20 1.92786 -0.00072 -0.00099 0.00057 -0.00041 1.92745 A21 1.97632 0.00061 0.00022 0.00042 0.00065 1.97696 A22 1.88323 0.00028 0.00088 -0.00029 0.00059 1.88381 A23 1.91601 -0.00043 -0.00084 -0.00031 -0.00115 1.91486 A24 1.86441 -0.00003 -0.00098 0.00082 -0.00016 1.86425 A25 1.93963 -0.00016 -0.00008 -0.00033 -0.00041 1.93923 A26 1.91623 -0.00018 -0.00062 0.00031 -0.00031 1.91592 A27 1.92391 0.00017 -0.00029 0.00119 0.00090 1.92481 A28 1.89594 0.00012 0.00038 -0.00051 -0.00014 1.89580 A29 1.89894 0.00005 0.00027 -0.00010 0.00017 1.89911 A30 1.88818 0.00001 0.00036 -0.00059 -0.00023 1.88796 A31 1.94682 -0.00027 -0.00077 0.00045 -0.00032 1.94650 A32 1.90852 -0.00001 -0.00028 0.00056 0.00028 1.90880 A33 1.92613 -0.00014 -0.00035 0.00022 -0.00013 1.92599 A34 1.89086 0.00016 0.00079 -0.00084 -0.00005 1.89081 A35 1.89582 0.00019 0.00037 -0.00021 0.00016 1.89598 A36 1.89463 0.00008 0.00029 -0.00022 0.00007 1.89470 A37 2.01180 -0.00026 -0.00061 -0.00060 -0.00122 2.01058 A38 1.90336 -0.00186 -0.00464 0.00205 -0.00259 1.90077 D1 -1.19258 0.00011 0.00266 -0.00317 -0.00052 -1.19310 D2 1.04414 -0.00018 0.00273 -0.00389 -0.00116 1.04298 D3 3.04982 0.00001 0.00252 -0.00328 -0.00076 3.04906 D4 0.89600 0.00015 0.00275 -0.00302 -0.00027 0.89573 D5 3.13272 -0.00015 0.00283 -0.00374 -0.00091 3.13181 D6 -1.14479 0.00004 0.00261 -0.00312 -0.00051 -1.14530 D7 3.00292 0.00017 0.00290 -0.00310 -0.00020 3.00271 D8 -1.04355 -0.00012 0.00298 -0.00382 -0.00084 -1.04439 D9 0.96213 0.00007 0.00276 -0.00321 -0.00044 0.96168 D10 0.74993 -0.00005 -0.00841 -0.02980 -0.03821 0.71173 D11 -1.23631 0.00007 -0.00806 -0.03023 -0.03830 -1.27461 D12 2.85505 -0.00032 -0.01096 -0.02828 -0.03924 2.81581 D13 -1.45823 -0.00020 -0.00824 -0.03060 -0.03884 -1.49707 D14 2.83871 -0.00008 -0.00789 -0.03103 -0.03893 2.79978 D15 0.64688 -0.00047 -0.01078 -0.02909 -0.03987 0.60701 D16 2.68895 -0.00048 -0.01131 -0.02660 -0.03791 2.65103 D17 0.70270 -0.00036 -0.01097 -0.02703 -0.03800 0.66470 D18 -1.48912 -0.00076 -0.01386 -0.02508 -0.03894 -1.52806 D19 2.97677 -0.00010 -0.00216 0.00246 0.00030 2.97707 D20 -1.21529 -0.00007 -0.00185 0.00206 0.00022 -1.21507 D21 0.86764 -0.00006 -0.00188 0.00227 0.00040 0.86804 D22 -1.11338 -0.00016 -0.00291 0.00353 0.00062 -1.11277 D23 0.97774 -0.00013 -0.00260 0.00314 0.00054 0.97828 D24 3.06067 -0.00012 -0.00263 0.00335 0.00072 3.06139 D25 1.04477 0.00016 0.00046 -0.00070 -0.00023 1.04453 D26 3.13589 0.00019 0.00078 -0.00109 -0.00031 3.13558 D27 -1.06436 0.00020 0.00075 -0.00088 -0.00013 -1.06449 D28 -3.02306 -0.00037 -0.01629 0.00552 -0.01077 -3.03383 D29 1.22671 -0.00022 -0.01445 0.00318 -0.01127 1.21544 D30 -0.97323 -0.00008 -0.01701 0.00735 -0.00966 -0.98289 D31 -0.84696 -0.00021 -0.00510 -0.02149 -0.02659 -0.87355 D32 -2.90808 -0.00030 -0.00661 -0.02074 -0.02735 -2.93542 D33 1.28496 -0.00016 -0.00481 -0.02248 -0.02729 1.25768 D34 1.24461 -0.00026 -0.00794 -0.01905 -0.02699 1.21762 D35 -0.81650 -0.00034 -0.00945 -0.01830 -0.02775 -0.84425 D36 -2.90665 -0.00021 -0.00765 -0.02004 -0.02769 -2.93434 D37 -3.03689 -0.00015 -0.00768 -0.01853 -0.02620 -3.06309 D38 1.18518 -0.00023 -0.00919 -0.01778 -0.02696 1.15822 D39 -0.90496 -0.00010 -0.00739 -0.01951 -0.02690 -0.93186 D40 1.08548 -0.00001 0.00179 0.00005 0.00184 1.08732 D41 -3.09976 -0.00008 0.00180 -0.00060 0.00120 -3.09856 D42 -1.02132 -0.00007 0.00169 -0.00040 0.00128 -1.02004 D43 -0.98219 -0.00009 -0.00022 0.00137 0.00115 -0.98105 D44 1.11575 -0.00016 -0.00021 0.00072 0.00051 1.11626 D45 -3.08899 -0.00016 -0.00032 0.00092 0.00060 -3.08840 D46 -3.04134 0.00029 0.00083 0.00145 0.00227 -3.03907 D47 -0.94340 0.00022 0.00085 0.00079 0.00164 -0.94176 D48 1.13504 0.00022 0.00073 0.00099 0.00172 1.13676 D49 -0.81852 -0.00069 -0.02604 0.03257 0.00653 -0.81199 D50 1.30105 -0.00023 -0.02432 0.03107 0.00675 1.30780 D51 -2.94460 -0.00015 -0.02426 0.03102 0.00676 -2.93784 Item Value Threshold Converged? Maximum Force 0.002785 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.163823 0.001800 NO RMS Displacement 0.035224 0.001200 NO Predicted change in Energy=-8.543678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034479 -1.418934 -0.549093 2 1 0 1.868406 -2.383044 -0.071233 3 1 0 1.901869 -1.538876 -1.623873 4 1 0 3.060733 -1.110053 -0.355918 5 6 0 1.052153 -0.398625 0.007101 6 6 0 -0.375897 -0.745527 -0.444675 7 1 0 -0.452534 -1.832293 -0.363493 8 1 0 -0.470456 -0.505957 -1.506792 9 6 0 -1.573780 -0.154962 0.303938 10 1 0 -1.433436 -0.328036 1.379315 11 6 0 -2.856965 -0.848743 -0.117771 12 1 0 -2.831150 -1.908911 0.134266 13 1 0 -3.705859 -0.391890 0.387692 14 1 0 -3.006230 -0.746469 -1.193496 15 6 0 1.212203 -0.227440 1.506684 16 1 0 0.630128 0.613454 1.876730 17 1 0 0.869911 -1.130011 2.011932 18 1 0 2.258904 -0.064299 1.759720 19 8 0 1.517821 0.847582 -0.652684 20 8 0 0.928897 1.929332 -0.263006 21 1 0 -0.907906 1.668375 0.145015 22 8 0 -1.756839 1.222074 0.063823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088778 0.000000 3 H 1.089551 1.767605 0.000000 4 H 1.089000 1.767257 1.770470 0.000000 5 C 1.521627 2.147166 2.163854 2.161553 0.000000 6 C 2.504854 2.803179 2.684796 3.457049 1.537455 7 H 2.527953 2.403227 2.686608 3.586744 2.111119 8 H 2.832916 3.324839 2.590087 3.762810 2.149820 9 C 3.917247 4.117493 4.208540 4.777691 2.653867 10 H 4.115246 4.150819 4.648605 4.880588 2.840089 11 C 4.943419 4.968438 5.038962 5.928251 3.936928 12 H 4.937753 4.727880 5.062553 5.965965 4.168593 13 H 5.906257 5.936980 6.067008 6.845107 4.773213 14 H 5.126032 5.263071 4.990247 6.135289 4.246516 15 C 2.514362 2.750828 3.463508 2.768638 1.517784 16 H 3.462286 3.782444 4.301635 3.723310 2.167469 17 H 2.828170 2.628052 3.801471 3.225959 2.141841 18 H 2.686265 2.980176 3.708173 2.492480 2.153995 19 O 2.326964 3.301202 2.604972 2.510176 1.484991 20 O 3.537661 4.417696 3.850597 3.713653 2.346814 21 H 4.320983 4.916163 4.616304 4.870390 2.851901 22 O 4.660975 5.114442 4.884394 5.368799 3.243504 6 7 8 9 10 6 C 0.000000 7 H 1.092485 0.000000 8 H 1.092899 1.751176 0.000000 9 C 1.531049 2.125111 2.149247 0.000000 10 H 2.149332 2.502466 3.047720 1.098220 0.000000 11 C 2.504640 2.609414 2.782501 1.518464 2.130455 12 H 2.777931 2.431347 3.199097 2.164740 2.450085 13 H 3.450585 3.636367 3.750988 2.146837 2.480181 14 H 2.734846 2.896425 2.566350 2.155017 3.044359 15 C 2.568711 2.973964 3.462651 3.035384 2.650613 16 H 2.871905 3.488901 3.729958 2.814490 2.322094 17 H 2.781147 2.807971 3.816731 3.136812 2.519677 18 H 3.502228 3.871140 4.279552 4.100853 3.721242 19 O 2.483432 3.338811 2.552413 3.387953 3.771077 20 O 2.981671 4.008525 3.071779 3.305920 3.656986 21 H 2.541199 3.566597 2.765420 1.947614 2.405272 22 O 2.457036 3.348577 2.666028 1.409750 2.058629 11 12 13 14 15 11 C 0.000000 12 H 1.090021 0.000000 13 H 1.088498 1.769377 0.000000 14 H 1.090836 1.773379 1.765039 0.000000 15 C 4.425269 4.589072 5.046436 5.035428 0.000000 16 H 4.275029 4.623737 4.693478 4.949624 1.087588 17 H 4.301669 4.222578 4.911277 5.044436 1.089529 18 H 5.505674 5.652728 6.129288 6.075234 1.089139 19 O 4.722543 5.208751 5.468593 4.827060 2.431450 20 O 4.698037 5.387753 5.224217 4.848809 2.804235 21 H 3.194334 4.061521 3.483119 3.467859 3.153271 22 O 2.351922 3.310916 2.551166 2.648960 3.605295 16 17 18 19 20 16 H 0.000000 17 H 1.765062 0.000000 18 H 1.768036 1.768800 0.000000 19 O 2.690865 3.380953 2.683361 0.000000 20 O 2.529678 3.812926 3.136066 1.291845 0.000000 21 H 2.545043 3.804862 3.954506 2.682197 1.899586 22 O 3.058540 4.028306 4.545000 3.372985 2.796464 21 22 21 H 0.000000 22 O 0.962530 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 2.026195 -1.440001 -0.493989 2 1 0 1.841347 -2.396485 -0.007771 3 1 0 1.912366 -1.571711 -1.569544 4 1 0 3.051806 -1.139136 -0.285364 5 6 0 1.044254 -0.403139 0.031420 6 6 0 -0.378645 -0.741131 -0.442807 7 1 0 -0.467963 -1.825998 -0.350021 8 1 0 -0.450965 -0.513604 -1.509309 9 6 0 -1.584097 -0.129440 0.276102 10 1 0 -1.465563 -0.290779 1.355920 11 6 0 -2.866294 -0.815359 -0.161185 12 1 0 -2.856086 -1.872578 0.104012 13 1 0 -3.719691 -0.343845 0.322774 14 1 0 -2.994468 -0.724726 -1.240667 15 6 0 1.178146 -0.215283 1.531571 16 1 0 0.597979 0.635884 1.880525 17 1 0 0.817243 -1.108127 2.041131 18 1 0 2.221585 -0.059615 1.802176 19 8 0 1.534917 0.830169 -0.634461 20 8 0 0.950018 1.922471 -0.268901 21 1 0 -0.896645 1.685024 0.107774 22 8 0 -1.748472 1.246336 0.016073 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2955722 1.1774936 0.9605755 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 512.0156042854 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 = 512.0003728665 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004676 0.001737 0.002025 Ang= 0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050929496 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241641 0.000458645 -0.000025766 2 1 -0.000139938 -0.000026168 0.000124265 3 1 -0.000042541 0.000040427 -0.000072306 4 1 0.000036483 0.000118862 0.000059685 5 6 -0.000590734 -0.000435824 0.000796325 6 6 -0.000154225 0.000084310 -0.000178576 7 1 -0.000111711 -0.000078135 0.000085955 8 1 0.000167766 0.000017637 -0.000084851 9 6 0.000568571 -0.000258948 0.000184337 10 1 -0.000034010 0.000041415 0.000056476 11 6 0.000310750 0.000045928 -0.000332465 12 1 0.000047305 -0.000131237 0.000082933 13 1 0.000023702 0.000119007 0.000099121 14 1 0.000011610 0.000026645 -0.000029411 15 6 -0.000042704 -0.000117119 -0.000122173 16 1 -0.000121497 0.000032480 -0.000095798 17 1 0.000005636 -0.000123286 0.000014224 18 1 0.000121821 0.000013465 -0.000068140 19 8 0.001837984 -0.001686239 -0.001333104 20 8 -0.001344697 0.001780099 0.000815907 21 1 0.000719986 -0.000105555 -0.000283811 22 8 -0.001027917 0.000183590 0.000307171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837984 RMS 0.000520040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349108 RMS 0.000297230 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -9.81D-05 DEPred=-8.54D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 3.2770D-01 4.3072D-01 Trust test= 1.15D+00 RLast= 1.44D-01 DXMaxT set to 3.28D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00188 0.00292 0.00361 0.00403 0.00423 Eigenvalues --- 0.00887 0.01905 0.03211 0.04141 0.04504 Eigenvalues --- 0.04726 0.04908 0.05552 0.05560 0.05580 Eigenvalues --- 0.05710 0.05738 0.05771 0.06669 0.07481 Eigenvalues --- 0.08502 0.09455 0.12975 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16142 0.16413 0.16526 0.17169 Eigenvalues --- 0.19593 0.20441 0.24341 0.27741 0.28352 Eigenvalues --- 0.29456 0.29644 0.30852 0.32077 0.33482 Eigenvalues --- 0.33817 0.33937 0.34077 0.34113 0.34176 Eigenvalues --- 0.34220 0.34236 0.34246 0.34269 0.34501 Eigenvalues --- 0.35953 0.42853 0.48991 0.52343 0.62961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.59794970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07507 -0.08408 -0.04184 0.05086 Iteration 1 RMS(Cart)= 0.01807402 RMS(Int)= 0.00021158 Iteration 2 RMS(Cart)= 0.00026072 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05749 0.00010 0.00007 0.00046 0.00053 2.05802 R2 2.05895 0.00007 0.00006 0.00062 0.00068 2.05964 R3 2.05791 0.00008 0.00006 0.00059 0.00065 2.05856 R4 2.87546 -0.00068 -0.00018 -0.00088 -0.00106 2.87440 R5 2.90537 -0.00045 -0.00053 0.00145 0.00092 2.90629 R6 2.86820 -0.00030 -0.00022 0.00088 0.00067 2.86887 R7 2.80623 0.00046 0.00019 -0.00134 -0.00115 2.80507 R8 2.06450 0.00009 0.00009 0.00025 0.00034 2.06483 R9 2.06528 0.00007 0.00007 0.00075 0.00082 2.06610 R10 2.89326 -0.00047 -0.00020 -0.00010 -0.00029 2.89297 R11 2.07534 0.00004 0.00006 0.00108 0.00114 2.07648 R12 2.86948 -0.00031 -0.00009 0.00014 0.00006 2.86954 R13 2.66404 0.00011 -0.00005 -0.00101 -0.00106 2.66298 R14 2.05984 0.00015 0.00007 0.00071 0.00078 2.06062 R15 2.05696 0.00008 0.00006 0.00058 0.00063 2.05759 R16 2.06138 0.00003 0.00007 0.00052 0.00059 2.06197 R17 2.05524 0.00006 0.00011 0.00062 0.00073 2.05597 R18 2.05891 0.00011 0.00009 0.00049 0.00058 2.05949 R19 2.05818 0.00010 0.00007 0.00064 0.00071 2.05889 R20 2.44123 0.00235 0.00051 0.00186 0.00237 2.44361 R21 1.81892 0.00056 0.00012 0.00139 0.00151 1.82043 A1 1.89326 0.00011 0.00008 0.00045 0.00053 1.89379 A2 1.89341 0.00015 0.00006 0.00060 0.00066 1.89407 A3 1.91225 -0.00020 -0.00014 -0.00115 -0.00129 1.91096 A4 1.89748 0.00008 0.00005 0.00018 0.00023 1.89771 A5 1.93458 -0.00002 0.00007 0.00019 0.00026 1.93484 A6 1.93195 -0.00011 -0.00013 -0.00023 -0.00035 1.93159 A7 1.91871 0.00009 0.00019 -0.00006 0.00013 1.91883 A8 1.94840 0.00002 0.00039 -0.00077 -0.00038 1.94802 A9 1.76998 -0.00017 -0.00012 -0.00065 -0.00077 1.76921 A10 1.99733 -0.00009 -0.00031 -0.00014 -0.00045 1.99688 A11 1.92844 0.00001 0.00012 -0.00022 -0.00011 1.92833 A12 1.88731 0.00015 -0.00025 0.00182 0.00157 1.88888 A13 1.84188 0.00028 0.00001 0.00174 0.00175 1.84363 A14 1.89281 0.00010 0.00000 -0.00019 -0.00019 1.89262 A15 2.08979 -0.00072 -0.00058 -0.00321 -0.00379 2.08600 A16 1.85897 -0.00007 0.00023 0.00022 0.00045 1.85942 A17 1.86762 0.00007 -0.00001 -0.00117 -0.00117 1.86645 A18 1.89963 0.00039 0.00042 0.00284 0.00326 1.90289 A19 1.89443 0.00002 0.00024 -0.00130 -0.00106 1.89337 A20 1.92745 -0.00019 -0.00007 -0.00109 -0.00116 1.92628 A21 1.97696 0.00009 -0.00026 0.00180 0.00154 1.97850 A22 1.88381 0.00011 0.00042 -0.00037 0.00005 1.88386 A23 1.91486 -0.00004 -0.00017 0.00041 0.00024 1.91510 A24 1.86425 0.00002 -0.00013 0.00050 0.00037 1.86462 A25 1.93923 -0.00005 -0.00010 -0.00023 -0.00032 1.93891 A26 1.91592 -0.00019 -0.00017 -0.00092 -0.00109 1.91483 A27 1.92481 0.00001 0.00010 0.00067 0.00078 1.92559 A28 1.89580 0.00010 0.00006 -0.00006 0.00000 1.89580 A29 1.89911 0.00005 0.00007 0.00053 0.00060 1.89971 A30 1.88796 0.00008 0.00004 0.00001 0.00005 1.88801 A31 1.94650 -0.00016 -0.00023 -0.00030 -0.00053 1.94598 A32 1.90880 -0.00001 -0.00002 0.00033 0.00032 1.90912 A33 1.92599 -0.00010 -0.00005 -0.00042 -0.00047 1.92552 A34 1.89081 0.00008 0.00009 -0.00015 -0.00006 1.89075 A35 1.89598 0.00014 0.00012 0.00056 0.00068 1.89666 A36 1.89470 0.00005 0.00010 -0.00002 0.00008 1.89479 A37 2.01058 -0.00078 -0.00085 -0.00098 -0.00183 2.00875 A38 1.90077 -0.00064 -0.00128 0.00006 -0.00121 1.89956 D1 -1.19310 0.00000 0.00010 -0.00136 -0.00126 -1.19436 D2 1.04298 -0.00004 0.00014 -0.00219 -0.00204 1.04094 D3 3.04906 0.00004 -0.00005 -0.00075 -0.00080 3.04826 D4 0.89573 0.00000 0.00016 -0.00142 -0.00127 0.89446 D5 3.13181 -0.00004 0.00020 -0.00225 -0.00205 3.12976 D6 -1.14530 0.00004 0.00001 -0.00081 -0.00081 -1.14610 D7 3.00271 0.00001 0.00019 -0.00123 -0.00104 3.00167 D8 -1.04439 -0.00003 0.00023 -0.00205 -0.00182 -1.04621 D9 0.96168 0.00006 0.00004 -0.00062 -0.00058 0.96111 D10 0.71173 0.00014 -0.00204 -0.02464 -0.02668 0.68505 D11 -1.27461 0.00004 -0.00231 -0.02566 -0.02796 -1.30257 D12 2.81581 -0.00001 -0.00242 -0.02686 -0.02929 2.78652 D13 -1.49707 0.00012 -0.00248 -0.02344 -0.02592 -1.52300 D14 2.79978 0.00002 -0.00275 -0.02446 -0.02721 2.77257 D15 0.60701 -0.00003 -0.00286 -0.02567 -0.02853 0.57848 D16 2.65103 -0.00001 -0.00202 -0.02556 -0.02758 2.62345 D17 0.66470 -0.00011 -0.00229 -0.02658 -0.02887 0.63583 D18 -1.52806 -0.00016 -0.00240 -0.02779 -0.03019 -1.55826 D19 2.97707 -0.00004 -0.00013 0.00756 0.00743 2.98450 D20 -1.21507 -0.00004 -0.00018 0.00741 0.00723 -1.20784 D21 0.86804 -0.00004 -0.00010 0.00734 0.00724 0.87529 D22 -1.11277 0.00003 0.00020 0.00672 0.00692 -1.10584 D23 0.97828 0.00003 0.00016 0.00657 0.00673 0.98500 D24 3.06139 0.00003 0.00024 0.00650 0.00674 3.06813 D25 1.04453 0.00008 -0.00005 0.00772 0.00767 1.05221 D26 3.13558 0.00008 -0.00009 0.00757 0.00748 -3.14013 D27 -1.06449 0.00008 -0.00001 0.00750 0.00749 -1.05701 D28 -3.03383 -0.00009 0.00172 -0.02832 -0.02660 -3.06043 D29 1.21544 -0.00011 0.00151 -0.02782 -0.02630 1.18913 D30 -0.98289 -0.00010 0.00200 -0.02876 -0.02676 -1.00966 D31 -0.87355 0.00001 -0.00111 0.00112 0.00001 -0.87354 D32 -2.93542 -0.00002 -0.00173 0.00299 0.00126 -2.93416 D33 1.25768 0.00003 -0.00133 0.00191 0.00058 1.25826 D34 1.21762 -0.00004 -0.00150 0.00030 -0.00120 1.21642 D35 -0.84425 -0.00008 -0.00211 0.00217 0.00005 -0.84420 D36 -2.93434 -0.00003 -0.00172 0.00109 -0.00063 -2.93497 D37 -3.06309 0.00010 -0.00103 0.00136 0.00034 -3.06276 D38 1.15822 0.00006 -0.00164 0.00323 0.00159 1.15980 D39 -0.93186 0.00011 -0.00125 0.00215 0.00090 -0.93096 D40 1.08732 0.00002 0.00058 -0.00018 0.00040 1.08772 D41 -3.09856 -0.00001 0.00048 -0.00100 -0.00052 -3.09908 D42 -1.02004 -0.00003 0.00049 -0.00114 -0.00065 -1.02069 D43 -0.98105 0.00004 0.00008 0.00224 0.00232 -0.97873 D44 1.11626 0.00001 -0.00002 0.00142 0.00140 1.11766 D45 -3.08840 0.00000 -0.00002 0.00128 0.00126 -3.08714 D46 -3.03907 0.00003 0.00013 0.00169 0.00182 -3.03725 D47 -0.94176 -0.00001 0.00003 0.00087 0.00090 -0.94086 D48 1.13676 -0.00002 0.00004 0.00072 0.00076 1.13753 D49 -0.81199 0.00016 -0.00114 0.04216 0.04102 -0.77097 D50 1.30780 0.00021 -0.00113 0.04201 0.04088 1.34868 D51 -2.93784 0.00034 -0.00080 0.04206 0.04126 -2.89658 Item Value Threshold Converged? Maximum Force 0.002349 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.075600 0.001800 NO RMS Displacement 0.018073 0.001200 NO Predicted change in Energy=-2.728297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031808 -1.425425 -0.540150 2 1 0 1.857045 -2.384879 -0.055429 3 1 0 1.903475 -1.552394 -1.615007 4 1 0 3.059120 -1.120695 -0.344090 5 6 0 1.053184 -0.396082 0.004267 6 6 0 -0.375070 -0.737009 -0.453040 7 1 0 -0.451670 -1.825308 -0.392643 8 1 0 -0.471034 -0.476491 -1.510536 9 6 0 -1.569647 -0.162582 0.312896 10 1 0 -1.423568 -0.358837 1.384137 11 6 0 -2.853461 -0.849811 -0.117640 12 1 0 -2.824822 -1.915099 0.113423 13 1 0 -3.700500 -0.404113 0.401429 14 1 0 -3.008299 -0.725928 -1.190618 15 6 0 1.206027 -0.217712 1.504123 16 1 0 0.621088 0.624785 1.867073 17 1 0 0.861922 -1.118251 2.012416 18 1 0 2.251891 -0.052628 1.760950 19 8 0 1.530209 0.841913 -0.661466 20 8 0 0.923334 1.926038 -0.303012 21 1 0 -0.900637 1.658818 0.153695 22 8 0 -1.755940 1.218437 0.103406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089059 0.000000 3 H 1.089912 1.768466 0.000000 4 H 1.089343 1.768183 1.771189 0.000000 5 C 1.521066 2.145942 2.163816 2.161063 0.000000 6 C 2.504909 2.802839 2.684546 3.457274 1.537944 7 H 2.519787 2.399374 2.667464 3.581128 2.113010 8 H 2.847165 3.343536 2.608980 3.773272 2.150427 9 C 3.910619 4.100791 4.208440 4.772326 2.651230 10 H 4.096354 4.115776 4.635586 4.864328 2.835442 11 C 4.937176 4.954712 5.036285 5.923113 3.934795 12 H 4.924815 4.708405 5.047358 5.954928 4.166325 13 H 5.898221 5.917640 6.065402 6.838257 4.770254 14 H 5.129823 5.264251 4.998868 6.138894 4.246434 15 C 2.513869 2.748207 3.463637 2.768614 1.518138 16 H 3.462401 3.779111 4.302268 3.725579 2.167700 17 H 2.824638 2.621183 3.798883 3.221925 2.142608 18 H 2.688507 2.982370 3.710496 2.494710 2.154250 19 O 2.325327 3.299438 2.604088 2.508013 1.484381 20 O 3.537973 4.417818 3.844670 3.721000 2.345959 21 H 4.311985 4.898982 4.615542 4.863451 2.839430 22 O 4.663819 5.105171 4.901200 5.371833 3.241555 6 7 8 9 10 6 C 0.000000 7 H 1.092662 0.000000 8 H 1.093333 1.751961 0.000000 9 C 1.530894 2.124221 2.151835 0.000000 10 H 2.148856 2.500414 3.049639 1.098824 0.000000 11 C 2.503525 2.606879 2.784867 1.518494 2.130959 12 H 2.776700 2.428172 3.201118 2.164849 2.449527 13 H 3.449554 3.633902 3.753705 2.146325 2.480361 14 H 2.734601 2.895126 2.569490 2.155837 3.045570 15 C 2.569051 2.988318 3.459432 3.020997 2.636111 16 H 2.868751 3.501440 3.716690 2.799059 2.319775 17 H 2.784595 2.830152 3.820971 3.116761 2.488957 18 H 3.503006 3.884533 4.277453 4.088166 3.707391 19 O 2.483248 3.333793 2.542456 3.401103 3.788284 20 O 2.966509 3.996406 3.028947 3.310081 3.684437 21 H 2.526724 3.555164 2.741126 1.946900 2.420409 22 O 2.457682 3.348368 2.669939 1.409186 2.058771 11 12 13 14 15 11 C 0.000000 12 H 1.090436 0.000000 13 H 1.088832 1.769983 0.000000 14 H 1.091148 1.774349 1.765594 0.000000 15 C 4.416911 4.589435 5.032364 5.027967 0.000000 16 H 4.264506 4.626078 4.677913 4.934202 1.087974 17 H 4.291069 4.222941 4.890907 5.039043 1.089835 18 H 5.498111 5.652978 6.115783 6.069159 1.089516 19 O 4.730141 5.212280 5.481117 4.830754 2.432627 20 O 4.690830 5.382976 5.225485 4.824781 2.818034 21 H 3.190668 4.059187 3.486588 3.454914 3.127787 22 O 2.351822 3.310840 2.550060 2.650181 3.577398 16 17 18 19 20 16 H 0.000000 17 H 1.765588 0.000000 18 H 1.769087 1.769406 0.000000 19 O 2.695767 3.382085 2.681256 0.000000 20 O 2.548309 3.825267 3.152796 1.293101 0.000000 21 H 2.514067 3.778038 3.930744 2.690879 1.899173 22 O 3.018808 3.994700 4.519487 3.394933 2.800783 21 22 21 H 0.000000 22 O 0.963331 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 2.024340 -1.444959 -0.478412 2 1 0 1.827150 -2.398496 0.009372 3 1 0 1.920994 -1.579239 -1.555072 4 1 0 3.049845 -1.149825 -0.259538 5 6 0 1.044109 -0.400666 0.033681 6 6 0 -0.376190 -0.729756 -0.455931 7 1 0 -0.466277 -1.816633 -0.388906 8 1 0 -0.443320 -0.476796 -1.517479 9 6 0 -1.582757 -0.136195 0.275862 10 1 0 -1.465156 -0.325331 1.351878 11 6 0 -2.863153 -0.812908 -0.180721 12 1 0 -2.851968 -1.876535 0.059322 13 1 0 -3.717680 -0.353841 0.313846 14 1 0 -2.990267 -0.696056 -1.258121 15 6 0 1.162107 -0.211808 1.535398 16 1 0 0.577800 0.639909 1.877233 17 1 0 0.795711 -1.104404 2.042118 18 1 0 2.203124 -0.056017 1.816571 19 8 0 1.550967 0.826636 -0.629804 20 8 0 0.947515 1.920159 -0.294897 21 1 0 -0.889945 1.676480 0.118888 22 8 0 -1.748576 1.245022 0.051031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2957067 1.1773561 0.9620223 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 512.0805858801 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 = 512.0653264690 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000646 0.001461 0.000345 Ang= -0.19 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050966663 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137161 0.000182282 -0.000043956 2 1 0.000008826 0.000090456 -0.000026208 3 1 -0.000024106 0.000056454 0.000168696 4 1 -0.000119476 -0.000042094 -0.000012455 5 6 -0.000679361 -0.000887386 0.000485042 6 6 -0.000004216 0.000209187 -0.000003784 7 1 -0.000062536 0.000137633 0.000024745 8 1 0.000029396 -0.000064003 0.000247972 9 6 0.000168832 -0.000786550 -0.000146065 10 1 -0.000158789 0.000114324 -0.000318435 11 6 -0.000007183 -0.000088243 -0.000105059 12 1 -0.000032447 0.000097910 0.000005082 13 1 0.000098763 -0.000023935 -0.000045388 14 1 0.000095586 0.000005682 0.000198926 15 6 0.000263044 0.000269794 -0.000225077 16 1 0.000045402 -0.000082015 -0.000079610 17 1 0.000079800 0.000079912 -0.000117893 18 1 -0.000122513 -0.000027373 -0.000095253 19 8 0.001125699 -0.000682670 -0.000498411 20 8 -0.000857656 0.000916737 0.000523060 21 1 0.000080406 -0.000186888 -0.000368573 22 8 -0.000064634 0.000710785 0.000432643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125699 RMS 0.000339171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315516 RMS 0.000200057 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -3.72D-05 DEPred=-2.73D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.5113D-01 3.6536D-01 Trust test= 1.36D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00106 0.00297 0.00360 0.00405 0.00421 Eigenvalues --- 0.00879 0.01841 0.03224 0.04440 0.04508 Eigenvalues --- 0.04721 0.05073 0.05557 0.05561 0.05581 Eigenvalues --- 0.05720 0.05745 0.05788 0.06824 0.07641 Eigenvalues --- 0.08584 0.09435 0.13002 0.15984 0.15991 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16055 0.16152 0.16341 0.16939 0.17473 Eigenvalues --- 0.19740 0.21154 0.24829 0.27751 0.28413 Eigenvalues --- 0.29564 0.29930 0.30659 0.32091 0.33541 Eigenvalues --- 0.33818 0.33971 0.34069 0.34118 0.34182 Eigenvalues --- 0.34220 0.34241 0.34249 0.34278 0.34565 Eigenvalues --- 0.39930 0.45683 0.50096 0.53092 0.58886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.60661168D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49460 -0.25208 -0.01642 -0.20095 -0.02515 Iteration 1 RMS(Cart)= 0.02360253 RMS(Int)= 0.00040148 Iteration 2 RMS(Cart)= 0.00047829 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00009 0.00043 -0.00025 0.00018 2.05820 R2 2.05964 -0.00017 0.00061 -0.00040 0.00021 2.05985 R3 2.05856 -0.00013 0.00057 -0.00027 0.00030 2.05886 R4 2.87440 -0.00022 0.00025 -0.00085 -0.00059 2.87381 R5 2.90629 -0.00014 0.00136 0.00123 0.00258 2.90888 R6 2.86887 -0.00046 0.00111 -0.00115 -0.00005 2.86882 R7 2.80507 0.00027 -0.00201 0.00002 -0.00199 2.80309 R8 2.06483 -0.00013 0.00025 -0.00052 -0.00026 2.06457 R9 2.06610 -0.00026 0.00075 -0.00063 0.00012 2.06622 R10 2.89297 -0.00037 0.00033 -0.00048 -0.00014 2.89283 R11 2.07648 -0.00035 0.00113 -0.00083 0.00030 2.07678 R12 2.86954 -0.00014 0.00065 -0.00026 0.00039 2.86993 R13 2.66298 0.00050 -0.00116 0.00044 -0.00072 2.66225 R14 2.06062 -0.00010 0.00059 -0.00014 0.00045 2.06108 R15 2.05759 -0.00011 0.00055 -0.00020 0.00035 2.05795 R16 2.06197 -0.00021 0.00060 -0.00056 0.00004 2.06201 R17 2.05597 -0.00012 0.00076 -0.00023 0.00053 2.05650 R18 2.05949 -0.00015 0.00047 -0.00042 0.00005 2.05954 R19 2.05889 -0.00014 0.00059 -0.00032 0.00028 2.05917 R20 2.44361 0.00132 0.00064 0.00201 0.00265 2.44625 R21 1.82043 -0.00003 0.00100 0.00020 0.00120 1.82163 A1 1.89379 0.00004 0.00018 0.00023 0.00041 1.89420 A2 1.89407 0.00000 0.00023 0.00013 0.00036 1.89443 A3 1.91096 -0.00001 -0.00061 -0.00039 -0.00100 1.90996 A4 1.89771 0.00003 -0.00011 0.00022 0.00011 1.89783 A5 1.93484 -0.00008 0.00033 -0.00048 -0.00016 1.93468 A6 1.93159 0.00002 -0.00001 0.00032 0.00030 1.93190 A7 1.91883 0.00002 0.00063 0.00091 0.00154 1.92038 A8 1.94802 -0.00011 0.00009 -0.00076 -0.00067 1.94735 A9 1.76921 0.00011 0.00076 -0.00124 -0.00048 1.76873 A10 1.99688 0.00027 -0.00084 0.00320 0.00236 1.99925 A11 1.92833 -0.00008 -0.00072 0.00048 -0.00024 1.92809 A12 1.88888 -0.00024 0.00025 -0.00321 -0.00297 1.88591 A13 1.84363 0.00008 0.00185 0.00102 0.00287 1.84650 A14 1.89262 0.00000 -0.00043 -0.00114 -0.00157 1.89105 A15 2.08600 -0.00007 -0.00292 0.00158 -0.00134 2.08466 A16 1.85942 0.00000 0.00016 -0.00047 -0.00031 1.85911 A17 1.86645 0.00002 -0.00013 -0.00121 -0.00134 1.86512 A18 1.90289 -0.00003 0.00175 0.00004 0.00179 1.90468 A19 1.89337 0.00003 -0.00106 -0.00043 -0.00148 1.89189 A20 1.92628 0.00010 -0.00027 0.00021 -0.00006 1.92622 A21 1.97850 -0.00019 0.00071 0.00123 0.00194 1.98044 A22 1.88386 -0.00005 -0.00007 -0.00104 -0.00112 1.88274 A23 1.91510 -0.00002 0.00017 -0.00137 -0.00120 1.91389 A24 1.86462 0.00013 0.00052 0.00130 0.00181 1.86643 A25 1.93891 0.00005 -0.00025 0.00045 0.00020 1.93910 A26 1.91483 -0.00003 -0.00040 -0.00030 -0.00070 1.91413 A27 1.92559 -0.00010 0.00074 -0.00058 0.00015 1.92575 A28 1.89580 0.00000 -0.00017 -0.00013 -0.00031 1.89549 A29 1.89971 0.00004 0.00024 0.00049 0.00073 1.90044 A30 1.88801 0.00005 -0.00016 0.00009 -0.00008 1.88793 A31 1.94598 -0.00003 -0.00009 -0.00001 -0.00009 1.94588 A32 1.90912 -0.00005 0.00033 -0.00024 0.00009 1.90921 A33 1.92552 -0.00008 -0.00013 -0.00083 -0.00096 1.92456 A34 1.89075 0.00006 -0.00034 0.00057 0.00023 1.89098 A35 1.89666 0.00006 0.00026 0.00051 0.00076 1.89742 A36 1.89479 0.00005 -0.00003 0.00003 -0.00001 1.89478 A37 2.00875 -0.00082 -0.00121 -0.00180 -0.00301 2.00574 A38 1.89956 -0.00025 0.00037 -0.00110 -0.00073 1.89883 D1 -1.19436 -0.00010 -0.00183 -0.00201 -0.00384 -1.19820 D2 1.04094 0.00019 -0.00237 0.00236 -0.00001 1.04092 D3 3.04826 -0.00007 -0.00165 -0.00230 -0.00395 3.04430 D4 0.89446 -0.00011 -0.00180 -0.00228 -0.00408 0.89038 D5 3.12976 0.00018 -0.00234 0.00209 -0.00025 3.12951 D6 -1.14610 -0.00008 -0.00162 -0.00257 -0.00419 -1.15029 D7 3.00167 -0.00010 -0.00173 -0.00211 -0.00384 2.99784 D8 -1.04621 0.00018 -0.00227 0.00226 -0.00001 -1.04622 D9 0.96111 -0.00008 -0.00154 -0.00240 -0.00395 0.95716 D10 0.68505 0.00005 -0.01859 -0.01088 -0.02946 0.65559 D11 -1.30257 0.00001 -0.01948 -0.01031 -0.02979 -1.33236 D12 2.78652 0.00010 -0.01915 -0.01060 -0.02975 2.75677 D13 -1.52300 -0.00003 -0.01858 -0.01313 -0.03171 -1.55471 D14 2.77257 -0.00007 -0.01948 -0.01256 -0.03204 2.74053 D15 0.57848 0.00002 -0.01914 -0.01285 -0.03200 0.54648 D16 2.62345 0.00015 -0.01773 -0.01160 -0.02933 2.59412 D17 0.63583 0.00011 -0.01862 -0.01104 -0.02966 0.60617 D18 -1.55826 0.00020 -0.01829 -0.01133 -0.02962 -1.58788 D19 2.98450 -0.00007 0.00461 0.00153 0.00614 2.99064 D20 -1.20784 -0.00004 0.00435 0.00207 0.00642 -1.20142 D21 0.87529 -0.00007 0.00443 0.00145 0.00589 0.88117 D22 -1.10584 0.00008 0.00487 0.00474 0.00961 -1.09624 D23 0.98500 0.00011 0.00461 0.00529 0.00989 0.99489 D24 3.06813 0.00008 0.00469 0.00466 0.00935 3.07748 D25 1.05221 -0.00001 0.00353 0.00514 0.00867 1.06087 D26 -3.14013 0.00002 0.00327 0.00569 0.00895 -3.13118 D27 -1.05701 -0.00001 0.00335 0.00507 0.00842 -1.04859 D28 -3.06043 0.00002 -0.00793 -0.01313 -0.02106 -3.08149 D29 1.18913 -0.00003 -0.00875 -0.01373 -0.02248 1.16666 D30 -1.00966 -0.00015 -0.00737 -0.01585 -0.02322 -1.03288 D31 -0.87354 -0.00001 -0.00396 -0.01328 -0.01725 -0.89078 D32 -2.93416 -0.00003 -0.00308 -0.01188 -0.01497 -2.94913 D33 1.25826 -0.00014 -0.00403 -0.01452 -0.01856 1.23970 D34 1.21642 0.00007 -0.00357 -0.01186 -0.01543 1.20100 D35 -0.84420 0.00005 -0.00269 -0.01046 -0.01315 -0.85735 D36 -2.93497 -0.00006 -0.00364 -0.01310 -0.01674 -2.95170 D37 -3.06276 0.00006 -0.00259 -0.01302 -0.01560 -3.07836 D38 1.15980 0.00005 -0.00171 -0.01162 -0.01332 1.14648 D39 -0.93096 -0.00007 -0.00266 -0.01426 -0.01692 -0.94788 D40 1.08772 0.00006 0.00004 0.00305 0.00309 1.09081 D41 -3.09908 0.00007 -0.00059 0.00297 0.00238 -3.09670 D42 -1.02069 0.00005 -0.00059 0.00253 0.00194 -1.01875 D43 -0.97873 -0.00001 0.00152 0.00407 0.00559 -0.97314 D44 1.11766 0.00000 0.00088 0.00399 0.00487 1.12253 D45 -3.08714 -0.00002 0.00088 0.00355 0.00443 -3.08271 D46 -3.03725 -0.00002 0.00109 0.00553 0.00662 -3.03063 D47 -0.94086 -0.00001 0.00045 0.00545 0.00590 -0.93496 D48 1.13753 -0.00003 0.00045 0.00501 0.00546 1.14299 D49 -0.77097 0.00030 0.03239 0.03548 0.06787 -0.70310 D50 1.34868 0.00020 0.03164 0.03478 0.06642 1.41510 D51 -2.89658 0.00019 0.03192 0.03355 0.06547 -2.83111 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.114162 0.001800 NO RMS Displacement 0.023538 0.001200 NO Predicted change in Energy=-2.466510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030354 -1.432199 -0.529752 2 1 0 1.852439 -2.385232 -0.033438 3 1 0 1.902302 -1.571456 -1.603235 4 1 0 3.058391 -1.127528 -0.336531 5 6 0 1.053602 -0.394837 0.001777 6 6 0 -0.376338 -0.733502 -0.456543 7 1 0 -0.451223 -1.822734 -0.416921 8 1 0 -0.476070 -0.453084 -1.508655 9 6 0 -1.568833 -0.177639 0.326003 10 1 0 -1.423816 -0.409758 1.390360 11 6 0 -2.855408 -0.846268 -0.125790 12 1 0 -2.832723 -1.917941 0.075633 13 1 0 -3.700802 -0.410834 0.404933 14 1 0 -3.008306 -0.690978 -1.194978 15 6 0 1.206368 -0.200083 1.499577 16 1 0 0.618098 0.644124 1.853900 17 1 0 0.866295 -1.096649 2.017568 18 1 0 2.252119 -0.028520 1.753227 19 8 0 1.537360 0.834180 -0.673324 20 8 0 0.914098 1.919489 -0.342589 21 1 0 -0.884815 1.637998 0.169142 22 8 0 -1.748638 1.210199 0.163818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089153 0.000000 3 H 1.090025 1.768892 0.000000 4 H 1.089504 1.768617 1.771483 0.000000 5 C 1.520753 2.145007 2.163513 2.161126 0.000000 6 C 2.507131 2.806185 2.685008 3.459338 1.539312 7 H 2.514651 2.402148 2.647557 3.578709 2.116293 8 H 2.863403 3.366217 2.629896 3.784331 2.150510 9 C 3.906454 4.087513 4.208736 4.769952 2.651313 10 H 4.082096 4.082101 4.623225 4.856699 2.840068 11 C 4.937324 4.953863 5.034336 5.924233 3.937057 12 H 4.924627 4.709670 5.035783 5.958175 4.174784 13 H 5.896013 5.910067 6.064202 6.837405 4.771493 14 H 5.136149 5.276979 5.005595 6.142663 4.244881 15 C 2.513014 2.746347 3.463009 2.767930 1.518114 16 H 3.462280 3.776592 4.302296 3.727166 2.167824 17 H 2.820721 2.615254 3.795914 3.216834 2.142670 18 H 2.689143 2.984294 3.710642 2.494991 2.153650 19 O 2.323818 3.297476 2.604804 2.505047 1.483329 20 O 3.537636 4.416637 3.840895 3.725901 2.343961 21 H 4.291011 4.870316 4.605424 4.842800 2.813874 22 O 4.663056 5.092523 4.918276 5.368691 3.233411 6 7 8 9 10 6 C 0.000000 7 H 1.092522 0.000000 8 H 1.093399 1.751697 0.000000 9 C 1.530818 2.123047 2.153130 0.000000 10 H 2.147806 2.491727 3.050309 1.098984 0.000000 11 C 2.503577 2.611197 2.779956 1.518702 2.130424 12 H 2.778477 2.433766 3.195244 2.165353 2.447068 13 H 3.449393 3.637124 3.749999 2.146136 2.481075 14 H 2.733925 2.902571 2.562656 2.156149 3.045269 15 C 2.572139 3.008915 3.456019 3.013224 2.640788 16 H 2.867909 3.519299 3.702411 2.791493 2.344131 17 H 2.792353 2.861780 3.827580 3.104162 2.471805 18 H 3.505549 3.903435 4.273540 4.081529 3.713424 19 O 2.483317 3.328573 2.531547 3.416265 3.817687 20 O 2.952384 3.984202 2.986868 3.318118 3.727512 21 H 2.504804 3.536685 2.711955 1.946542 2.444422 22 O 2.458867 3.349511 2.680131 1.408803 2.057711 11 12 13 14 15 11 C 0.000000 12 H 1.090674 0.000000 13 H 1.089018 1.770133 0.000000 14 H 1.091171 1.775027 1.765713 0.000000 15 C 4.422374 4.614424 5.032194 5.026438 0.000000 16 H 4.266812 4.651298 4.676039 4.922292 1.088252 17 H 4.302063 4.257742 4.891759 5.049510 1.089860 18 H 5.503294 5.678015 6.115663 6.066534 1.089664 19 O 4.734987 5.218499 5.490996 4.822998 2.429147 20 O 4.680341 5.379540 5.223648 4.788148 2.823399 21 H 3.184619 4.055588 3.490428 3.434263 3.085717 22 O 2.353267 3.311839 2.548887 2.654724 3.536270 16 17 18 19 20 16 H 0.000000 17 H 1.765978 0.000000 18 H 1.769918 1.769543 0.000000 19 O 2.695927 3.379249 2.672692 0.000000 20 O 2.557095 3.830106 3.158716 1.294502 0.000000 21 H 2.466768 3.736490 3.889340 2.687527 1.891347 22 O 2.962812 3.949153 4.479588 3.411741 2.801733 21 22 21 H 0.000000 22 O 0.963966 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 2.023040 -1.453745 -0.453514 2 1 0 1.818213 -2.399172 0.046953 3 1 0 1.925970 -1.602918 -1.528911 4 1 0 3.048451 -1.159562 -0.232135 5 6 0 1.043612 -0.398934 0.037185 6 6 0 -0.375846 -0.725049 -0.461081 7 1 0 -0.465507 -1.812803 -0.412514 8 1 0 -0.440015 -0.454719 -1.518589 9 6 0 -1.584552 -0.146360 0.278887 10 1 0 -1.474891 -0.368818 1.349518 11 6 0 -2.865044 -0.804072 -0.205067 12 1 0 -2.861892 -1.873724 0.008016 13 1 0 -3.720683 -0.352719 0.295056 14 1 0 -2.983396 -0.658388 -1.279973 15 6 0 1.153169 -0.190029 1.536860 16 1 0 0.564989 0.665024 1.864307 17 1 0 0.786318 -1.076790 2.053455 18 1 0 2.192783 -0.028507 1.820552 19 8 0 1.563004 0.816803 -0.635484 20 8 0 0.943583 1.913099 -0.335173 21 1 0 -0.873442 1.659030 0.124246 22 8 0 -1.741982 1.241748 0.096956 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2992342 1.1760116 0.9638001 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 512.2001705610 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 = 512.1848869009 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002296 0.000886 0.000588 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.050992569 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141583 -0.000081404 -0.000101458 2 1 0.000076884 0.000094073 -0.000115164 3 1 -0.000000479 0.000034418 0.000231583 4 1 -0.000228590 -0.000087970 -0.000013794 5 6 -0.000673768 -0.001109692 0.000421614 6 6 0.000272697 0.000420904 0.000104685 7 1 -0.000003557 0.000145076 0.000023931 8 1 -0.000019761 -0.000086938 0.000268834 9 6 0.000036198 -0.001069152 -0.000124968 10 1 -0.000009232 0.000182870 -0.000280640 11 6 -0.000060161 -0.000173573 -0.000006156 12 1 -0.000047207 0.000197561 -0.000049216 13 1 0.000174292 -0.000080397 -0.000094540 14 1 0.000083946 -0.000025752 0.000226061 15 6 0.000096998 0.000161386 -0.000063356 16 1 0.000064270 -0.000212246 -0.000062112 17 1 0.000091332 0.000138764 -0.000080332 18 1 -0.000242607 -0.000039797 -0.000084276 19 8 0.000268385 0.000666022 -0.000163590 20 8 -0.000190022 0.000050717 -0.000011491 21 1 -0.000450281 -0.000031978 -0.000253789 22 8 0.000619079 0.000907109 0.000228175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109692 RMS 0.000305591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843601 RMS 0.000177017 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.59D-05 DEPred=-2.47D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 6.1446D-01 4.8713D-01 Trust test= 1.05D+00 RLast= 1.62D-01 DXMaxT set to 4.87D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00087 0.00331 0.00360 0.00404 0.00446 Eigenvalues --- 0.00862 0.01779 0.03232 0.04374 0.04498 Eigenvalues --- 0.04731 0.05045 0.05561 0.05563 0.05579 Eigenvalues --- 0.05725 0.05749 0.05787 0.06835 0.07657 Eigenvalues --- 0.08608 0.09421 0.13074 0.15985 0.15985 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16024 Eigenvalues --- 0.16055 0.16123 0.16564 0.17010 0.17506 Eigenvalues --- 0.19738 0.21152 0.24445 0.28121 0.28632 Eigenvalues --- 0.29569 0.29905 0.31693 0.32174 0.33554 Eigenvalues --- 0.33818 0.33980 0.34080 0.34118 0.34191 Eigenvalues --- 0.34227 0.34241 0.34259 0.34282 0.34588 Eigenvalues --- 0.39020 0.45773 0.50822 0.55586 0.58915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.86139270D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10679 0.06642 -0.48917 0.23506 0.08089 Iteration 1 RMS(Cart)= 0.00518005 RMS(Int)= 0.00003996 Iteration 2 RMS(Cart)= 0.00005012 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00015 -0.00010 -0.00016 -0.00026 2.05794 R2 2.05985 -0.00023 -0.00014 -0.00031 -0.00045 2.05940 R3 2.05886 -0.00024 -0.00012 -0.00036 -0.00048 2.05838 R4 2.87381 0.00002 -0.00066 0.00091 0.00025 2.87406 R5 2.90888 -0.00065 0.00011 -0.00156 -0.00145 2.90743 R6 2.86882 -0.00028 -0.00034 -0.00039 -0.00073 2.86809 R7 2.80309 0.00070 0.00018 0.00158 0.00175 2.80484 R8 2.06457 -0.00014 -0.00014 -0.00021 -0.00035 2.06422 R9 2.06622 -0.00028 -0.00018 -0.00036 -0.00054 2.06568 R10 2.89283 -0.00048 -0.00044 -0.00043 -0.00087 2.89195 R11 2.07678 -0.00031 -0.00022 -0.00035 -0.00057 2.07621 R12 2.86993 -0.00012 -0.00037 0.00033 -0.00003 2.86990 R13 2.66225 0.00084 0.00014 0.00115 0.00129 2.66354 R14 2.06108 -0.00020 -0.00007 -0.00028 -0.00034 2.06073 R15 2.05795 -0.00021 -0.00011 -0.00027 -0.00038 2.05756 R16 2.06201 -0.00024 -0.00020 -0.00025 -0.00045 2.06156 R17 2.05650 -0.00022 -0.00018 -0.00011 -0.00029 2.05621 R18 2.05954 -0.00018 -0.00014 -0.00020 -0.00034 2.05920 R19 2.05917 -0.00026 -0.00011 -0.00040 -0.00052 2.05865 R20 2.44625 0.00013 0.00049 0.00012 0.00061 2.44687 R21 1.82163 -0.00042 0.00003 -0.00046 -0.00043 1.82121 A1 1.89420 -0.00004 0.00014 -0.00034 -0.00020 1.89400 A2 1.89443 -0.00005 0.00016 -0.00041 -0.00025 1.89418 A3 1.90996 0.00012 -0.00023 0.00072 0.00049 1.91045 A4 1.89783 0.00003 0.00016 -0.00009 0.00007 1.89789 A5 1.93468 -0.00006 -0.00020 0.00006 -0.00014 1.93454 A6 1.93190 0.00000 -0.00002 0.00004 0.00001 1.93191 A7 1.92038 0.00005 -0.00014 0.00086 0.00072 1.92109 A8 1.94735 -0.00004 -0.00052 0.00120 0.00069 1.94803 A9 1.76873 0.00012 -0.00059 0.00103 0.00044 1.76917 A10 1.99925 0.00006 0.00073 -0.00058 0.00015 1.99940 A11 1.92809 -0.00013 0.00017 -0.00020 -0.00003 1.92806 A12 1.88591 -0.00006 0.00020 -0.00220 -0.00201 1.88390 A13 1.84650 0.00001 0.00010 -0.00068 -0.00059 1.84591 A14 1.89105 0.00016 0.00011 0.00037 0.00048 1.89153 A15 2.08466 -0.00021 -0.00006 0.00046 0.00040 2.08507 A16 1.85911 -0.00003 0.00000 -0.00016 -0.00016 1.85896 A17 1.86512 0.00013 -0.00038 -0.00047 -0.00085 1.86427 A18 1.90468 -0.00005 0.00022 0.00036 0.00058 1.90525 A19 1.89189 0.00000 -0.00029 -0.00007 -0.00037 1.89152 A20 1.92622 0.00004 -0.00022 0.00020 -0.00001 1.92620 A21 1.98044 -0.00014 0.00040 0.00032 0.00072 1.98116 A22 1.88274 0.00000 -0.00028 0.00044 0.00016 1.88290 A23 1.91389 -0.00003 0.00017 -0.00175 -0.00158 1.91232 A24 1.86643 0.00014 0.00019 0.00087 0.00106 1.86748 A25 1.93910 0.00008 0.00010 0.00034 0.00044 1.93954 A26 1.91413 -0.00002 -0.00022 -0.00002 -0.00024 1.91389 A27 1.92575 -0.00008 -0.00019 -0.00006 -0.00025 1.92549 A28 1.89549 -0.00002 0.00005 -0.00018 -0.00013 1.89536 A29 1.90044 0.00000 0.00015 -0.00002 0.00014 1.90058 A30 1.88793 0.00004 0.00011 -0.00007 0.00005 1.88797 A31 1.94588 0.00001 -0.00006 -0.00001 -0.00007 1.94581 A32 1.90921 0.00001 -0.00006 0.00012 0.00006 1.90927 A33 1.92456 -0.00004 -0.00018 -0.00020 -0.00039 1.92418 A34 1.89098 -0.00001 0.00012 -0.00019 -0.00006 1.89092 A35 1.89742 0.00003 0.00017 0.00036 0.00053 1.89796 A36 1.89478 0.00000 0.00001 -0.00007 -0.00007 1.89471 A37 2.00574 -0.00019 -0.00011 -0.00038 -0.00049 2.00525 A38 1.89883 0.00037 0.00014 0.00065 0.00080 1.89962 D1 -1.19820 -0.00004 -0.00009 0.00091 0.00082 -1.19738 D2 1.04092 0.00005 0.00036 0.00176 0.00212 1.04305 D3 3.04430 0.00003 0.00007 0.00026 0.00033 3.04463 D4 0.89038 -0.00005 -0.00020 0.00100 0.00080 0.89118 D5 3.12951 0.00004 0.00026 0.00184 0.00210 3.13162 D6 -1.15029 0.00002 -0.00003 0.00034 0.00031 -1.14998 D7 2.99784 -0.00005 -0.00014 0.00094 0.00080 2.99864 D8 -1.04622 0.00004 0.00032 0.00179 0.00211 -1.04411 D9 0.95716 0.00002 0.00003 0.00029 0.00031 0.95747 D10 0.65559 0.00006 0.00274 -0.00626 -0.00352 0.65207 D11 -1.33236 0.00001 0.00265 -0.00592 -0.00327 -1.33564 D12 2.75677 0.00010 0.00228 -0.00714 -0.00486 2.75191 D13 -1.55471 0.00002 0.00298 -0.00816 -0.00518 -1.55988 D14 2.74053 -0.00003 0.00288 -0.00781 -0.00493 2.73560 D15 0.54648 0.00006 0.00252 -0.00904 -0.00652 0.53996 D16 2.59412 0.00016 0.00205 -0.00468 -0.00262 2.59150 D17 0.60617 0.00011 0.00196 -0.00433 -0.00237 0.60380 D18 -1.58788 0.00020 0.00159 -0.00556 -0.00396 -1.59184 D19 2.99064 0.00004 0.00156 0.00353 0.00509 2.99573 D20 -1.20142 0.00003 0.00164 0.00336 0.00500 -1.19641 D21 0.88117 0.00001 0.00150 0.00322 0.00472 0.88590 D22 -1.09624 0.00012 0.00153 0.00525 0.00678 -1.08945 D23 0.99489 0.00012 0.00161 0.00509 0.00670 1.00159 D24 3.07748 0.00010 0.00147 0.00494 0.00642 3.08390 D25 1.06087 -0.00006 0.00241 0.00291 0.00532 1.06619 D26 -3.13118 -0.00007 0.00249 0.00274 0.00524 -3.12595 D27 -1.04859 -0.00008 0.00235 0.00260 0.00495 -1.04364 D28 -3.08149 -0.00007 -0.00677 -0.00942 -0.01619 -3.09768 D29 1.16666 -0.00014 -0.00637 -0.01086 -0.01723 1.14943 D30 -1.03288 -0.00007 -0.00755 -0.00845 -0.01600 -1.04888 D31 -0.89078 0.00010 0.00549 0.00179 0.00729 -0.88349 D32 -2.94913 0.00008 0.00613 0.00119 0.00732 -2.94181 D33 1.23970 -0.00003 0.00577 -0.00029 0.00549 1.24518 D34 1.20100 0.00008 0.00528 0.00080 0.00608 1.20708 D35 -0.85735 0.00006 0.00591 0.00020 0.00611 -0.85123 D36 -2.95170 -0.00005 0.00555 -0.00128 0.00428 -2.94743 D37 -3.07836 0.00009 0.00519 0.00055 0.00574 -3.07262 D38 1.14648 0.00007 0.00582 -0.00005 0.00577 1.15225 D39 -0.94788 -0.00004 0.00546 -0.00153 0.00394 -0.94394 D40 1.09081 0.00003 -0.00004 0.00200 0.00196 1.09278 D41 -3.09670 0.00004 -0.00006 0.00198 0.00192 -3.09478 D42 -1.01875 0.00003 -0.00017 0.00184 0.00167 -1.01708 D43 -0.97314 0.00000 0.00060 0.00171 0.00232 -0.97082 D44 1.12253 0.00002 0.00059 0.00169 0.00228 1.12481 D45 -3.08271 0.00001 0.00047 0.00155 0.00202 -3.08068 D46 -3.03063 -0.00003 0.00044 0.00308 0.00353 -3.02710 D47 -0.93496 -0.00002 0.00043 0.00306 0.00348 -0.93147 D48 1.14299 -0.00003 0.00031 0.00292 0.00323 1.14622 D49 -0.70310 0.00019 0.00875 0.01112 0.01987 -0.68324 D50 1.41510 0.00007 0.00877 0.00997 0.01874 1.43383 D51 -2.83111 0.00013 0.00863 0.01005 0.01869 -2.81242 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.025683 0.001800 NO RMS Displacement 0.005182 0.001200 NO Predicted change in Energy=-8.248391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.029445 -1.434176 -0.528787 2 1 0 1.848150 -2.387983 -0.035496 3 1 0 1.903593 -1.570460 -1.602668 4 1 0 3.057579 -1.132804 -0.332368 5 6 0 1.054082 -0.395338 0.002789 6 6 0 -0.375450 -0.728670 -0.458137 7 1 0 -0.451864 -1.817798 -0.424016 8 1 0 -0.474217 -0.443086 -1.508651 9 6 0 -1.567483 -0.176446 0.326780 10 1 0 -1.419638 -0.409125 1.390312 11 6 0 -2.853233 -0.847886 -0.123126 12 1 0 -2.828800 -1.919192 0.079058 13 1 0 -3.698594 -0.413480 0.408075 14 1 0 -3.007344 -0.693520 -1.192028 15 6 0 1.204876 -0.201677 1.500538 16 1 0 0.613671 0.640189 1.855081 17 1 0 0.867193 -1.099642 2.017293 18 1 0 2.249747 -0.027491 1.754855 19 8 0 1.542365 0.834972 -0.668727 20 8 0 0.907973 1.917950 -0.350482 21 1 0 -0.887152 1.640309 0.155551 22 8 0 -1.750442 1.212102 0.168337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089014 0.000000 3 H 1.089786 1.768459 0.000000 4 H 1.089250 1.768142 1.771126 0.000000 5 C 1.520885 2.145378 2.163348 2.161062 0.000000 6 C 2.507239 2.806482 2.685627 3.459021 1.538546 7 H 2.512974 2.401276 2.645482 3.576843 2.115048 8 H 2.865435 3.368412 2.633209 3.785886 2.149983 9 C 3.905351 4.085179 4.208849 4.768678 2.650563 10 H 4.077970 4.077652 4.620659 4.851475 2.836318 11 C 4.934454 4.947988 5.033741 5.921373 3.935449 12 H 4.920087 4.701781 5.034417 5.952909 4.171896 13 H 5.893213 5.904387 6.063513 6.834585 4.769959 14 H 5.133975 5.271110 5.005492 6.141277 4.244017 15 C 2.513389 2.748297 3.462898 2.767499 1.517728 16 H 3.462691 3.777306 4.301964 3.728421 2.167317 17 H 2.818734 2.614583 3.794722 3.212444 2.142242 18 H 2.691155 2.989743 3.711272 2.496159 2.152827 19 O 2.325051 3.298777 2.605539 2.506223 1.484256 20 O 3.539243 4.418621 3.837738 3.732055 2.344664 21 H 4.292705 4.872937 4.603111 4.846558 2.817017 22 O 4.666510 5.094313 4.922508 5.372742 3.236761 6 7 8 9 10 6 C 0.000000 7 H 1.092338 0.000000 8 H 1.093112 1.751218 0.000000 9 C 1.530356 2.121871 2.152936 0.000000 10 H 2.146906 2.492536 3.049420 1.098681 0.000000 11 C 2.503169 2.607266 2.782671 1.518684 2.130305 12 H 2.779361 2.431704 3.200589 2.165514 2.446513 13 H 3.448617 3.633970 3.751176 2.145793 2.481622 14 H 2.732527 2.895569 2.565093 2.155770 3.044696 15 C 2.571295 3.010074 3.454396 3.010701 2.635006 16 H 2.864107 3.517293 3.697523 2.785683 2.334827 17 H 2.794554 2.866296 3.829194 3.104476 2.469720 18 H 3.504375 3.905302 4.271202 4.078336 3.707145 19 O 2.483413 3.327765 2.530910 3.418355 3.815873 20 O 2.943359 3.976226 2.970908 3.312560 3.723361 21 H 2.500104 3.533253 2.698262 1.947503 2.451196 22 O 2.459608 3.349251 2.679680 1.409484 2.056948 11 12 13 14 15 11 C 0.000000 12 H 1.090492 0.000000 13 H 1.088815 1.769735 0.000000 14 H 1.090931 1.774771 1.765383 0.000000 15 C 4.418384 4.608796 5.028156 5.023407 0.000000 16 H 4.259940 4.642767 4.669012 4.916849 1.088100 17 H 4.299575 4.253091 4.889460 5.047447 1.089682 18 H 5.499115 5.672606 6.111102 6.063392 1.089391 19 O 4.738246 5.220315 5.494160 4.828042 2.427808 20 O 4.674206 5.373233 5.218375 4.780971 2.829708 21 H 3.183434 4.055355 3.490849 3.428986 3.094913 22 O 2.354708 3.312979 2.548586 2.657403 3.536586 16 17 18 19 20 16 H 0.000000 17 H 1.765672 0.000000 18 H 1.769911 1.769134 0.000000 19 O 2.696297 3.378357 2.667955 0.000000 20 O 2.565891 3.835868 3.165050 1.294826 0.000000 21 H 2.478127 3.748486 3.896083 2.688969 1.885637 22 O 2.959936 3.951559 4.478297 3.418403 2.799029 21 22 21 H 0.000000 22 O 0.963740 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 2.024481 -1.451934 -0.455328 2 1 0 1.817252 -2.399718 0.039358 3 1 0 1.930660 -1.595443 -1.531542 4 1 0 3.049293 -1.160246 -0.229177 5 6 0 1.044681 -0.398274 0.037502 6 6 0 -0.373417 -0.719657 -0.465324 7 1 0 -0.463018 -1.807576 -0.425252 8 1 0 -0.436185 -0.441445 -1.520573 9 6 0 -1.583103 -0.148167 0.277677 10 1 0 -1.471100 -0.373911 1.347066 11 6 0 -2.861618 -0.809108 -0.207045 12 1 0 -2.855468 -1.878962 0.004020 13 1 0 -3.718227 -0.361248 0.294115 14 1 0 -2.980592 -0.661645 -1.281396 15 6 0 1.150855 -0.194268 1.537704 16 1 0 0.558322 0.656822 1.867117 17 1 0 0.787215 -1.084317 2.050524 18 1 0 2.189168 -0.029471 1.823223 19 8 0 1.567376 0.821204 -0.627840 20 8 0 0.935504 1.913564 -0.337907 21 1 0 -0.877515 1.659617 0.113865 22 8 0 -1.745513 1.240981 0.102938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2983622 1.1764714 0.9640382 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 512.2230957155 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 = 512.2078140453 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.76D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001156 0.000263 -0.000702 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051004599 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049667 0.000117768 -0.000020529 2 1 0.000018778 0.000053211 -0.000027507 3 1 -0.000022773 0.000025892 0.000078291 4 1 -0.000064276 -0.000032029 -0.000001180 5 6 -0.000457428 -0.000647737 0.000196500 6 6 0.000194492 0.000207243 0.000101360 7 1 -0.000033527 0.000028270 -0.000023264 8 1 -0.000056954 -0.000056429 0.000083548 9 6 -0.000006728 -0.000536060 -0.000002208 10 1 -0.000062526 0.000066861 -0.000150986 11 6 -0.000011651 0.000024403 0.000011447 12 1 0.000002488 0.000081280 -0.000017810 13 1 0.000059805 -0.000026892 -0.000041614 14 1 0.000024408 -0.000018543 0.000063859 15 6 0.000125798 0.000092077 -0.000029319 16 1 0.000051718 -0.000074550 -0.000048960 17 1 0.000037557 0.000040698 0.000006376 18 1 -0.000079940 -0.000019173 -0.000009619 19 8 0.000050550 0.000660891 -0.000022312 20 8 0.000154501 -0.000256805 -0.000141776 21 1 -0.000160227 -0.000131725 -0.000034229 22 8 0.000186267 0.000401349 0.000029934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660891 RMS 0.000173262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476579 RMS 0.000082280 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 9 10 DE= -1.20D-05 DEPred=-8.25D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 8.1926D-01 1.5804D-01 Trust test= 1.46D+00 RLast= 5.27D-02 DXMaxT set to 4.87D-01 ITU= 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00341 0.00362 0.00402 0.00451 Eigenvalues --- 0.00770 0.01830 0.03233 0.04380 0.04585 Eigenvalues --- 0.04738 0.05104 0.05561 0.05572 0.05587 Eigenvalues --- 0.05723 0.05753 0.05785 0.06862 0.07598 Eigenvalues --- 0.08599 0.09449 0.13016 0.15929 0.15987 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16040 Eigenvalues --- 0.16082 0.16129 0.16563 0.17219 0.17986 Eigenvalues --- 0.19688 0.20946 0.24041 0.28029 0.28551 Eigenvalues --- 0.28997 0.29585 0.30750 0.31793 0.33586 Eigenvalues --- 0.33818 0.33978 0.34088 0.34119 0.34184 Eigenvalues --- 0.34224 0.34244 0.34256 0.34278 0.34603 Eigenvalues --- 0.36594 0.42707 0.51260 0.52829 0.64358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.56656896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34372 -0.06057 -0.35978 0.11122 -0.03459 Iteration 1 RMS(Cart)= 0.00869654 RMS(Int)= 0.00006627 Iteration 2 RMS(Cart)= 0.00007989 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 -0.00006 -0.00006 -0.00012 -0.00018 2.05776 R2 2.05940 -0.00008 -0.00012 -0.00011 -0.00023 2.05917 R3 2.05838 -0.00007 -0.00010 -0.00012 -0.00023 2.05816 R4 2.87406 -0.00013 0.00003 -0.00044 -0.00041 2.87365 R5 2.90743 -0.00014 0.00018 -0.00060 -0.00042 2.90701 R6 2.86809 -0.00006 -0.00028 0.00016 -0.00012 2.86797 R7 2.80484 0.00048 0.00011 0.00158 0.00169 2.80653 R8 2.06422 -0.00003 -0.00020 0.00003 -0.00017 2.06405 R9 2.06568 -0.00009 -0.00018 -0.00007 -0.00025 2.06543 R10 2.89195 -0.00014 -0.00028 -0.00052 -0.00080 2.89115 R11 2.07621 -0.00017 -0.00016 -0.00022 -0.00038 2.07583 R12 2.86990 -0.00010 0.00013 -0.00028 -0.00016 2.86974 R13 2.66354 0.00026 0.00029 0.00040 0.00070 2.66423 R14 2.06073 -0.00008 -0.00002 -0.00018 -0.00021 2.06053 R15 2.05756 -0.00008 -0.00006 -0.00017 -0.00022 2.05734 R16 2.06156 -0.00007 -0.00016 -0.00005 -0.00021 2.06135 R17 2.05621 -0.00010 0.00003 -0.00018 -0.00015 2.05606 R18 2.05920 -0.00004 -0.00012 0.00000 -0.00012 2.05908 R19 2.05865 -0.00008 -0.00013 -0.00015 -0.00028 2.05837 R20 2.44687 -0.00033 0.00083 -0.00101 -0.00018 2.44669 R21 1.82121 -0.00020 0.00012 -0.00036 -0.00024 1.82096 A1 1.89400 0.00001 0.00001 0.00002 0.00003 1.89403 A2 1.89418 -0.00001 -0.00003 -0.00004 -0.00007 1.89411 A3 1.91045 0.00001 -0.00003 0.00002 -0.00001 1.91044 A4 1.89789 0.00002 0.00003 0.00018 0.00021 1.89810 A5 1.93454 -0.00005 -0.00009 -0.00029 -0.00038 1.93416 A6 1.93191 0.00002 0.00011 0.00011 0.00022 1.93213 A7 1.92109 -0.00001 0.00069 0.00003 0.00071 1.92180 A8 1.94803 -0.00003 0.00011 0.00005 0.00015 1.94819 A9 1.76917 -0.00002 0.00008 -0.00096 -0.00089 1.76828 A10 1.99940 0.00010 0.00071 0.00061 0.00132 2.00072 A11 1.92806 -0.00001 -0.00007 0.00032 0.00026 1.92832 A12 1.88390 -0.00005 -0.00165 -0.00023 -0.00188 1.88202 A13 1.84591 0.00001 0.00050 0.00043 0.00093 1.84684 A14 1.89153 -0.00001 -0.00030 0.00039 0.00010 1.89162 A15 2.08507 0.00013 0.00001 0.00026 0.00027 2.08533 A16 1.85896 0.00000 -0.00017 -0.00053 -0.00070 1.85826 A17 1.86427 -0.00004 -0.00060 -0.00036 -0.00096 1.86330 A18 1.90525 -0.00008 0.00052 -0.00029 0.00024 1.90549 A19 1.89152 0.00004 -0.00045 0.00022 -0.00023 1.89129 A20 1.92620 0.00004 0.00005 0.00007 0.00012 1.92632 A21 1.98116 -0.00009 0.00070 -0.00058 0.00012 1.98127 A22 1.88290 -0.00002 -0.00025 0.00043 0.00019 1.88309 A23 1.91232 -0.00001 -0.00094 -0.00013 -0.00107 1.91124 A24 1.86748 0.00005 0.00084 0.00004 0.00088 1.86836 A25 1.93954 0.00000 0.00022 -0.00016 0.00006 1.93960 A26 1.91389 0.00000 -0.00021 -0.00003 -0.00024 1.91365 A27 1.92549 -0.00001 -0.00007 0.00016 0.00009 1.92558 A28 1.89536 0.00000 -0.00014 0.00008 -0.00006 1.89530 A29 1.90058 0.00000 0.00021 -0.00010 0.00012 1.90070 A30 1.88797 0.00001 -0.00002 0.00005 0.00003 1.88801 A31 1.94581 -0.00003 -0.00002 -0.00031 -0.00033 1.94548 A32 1.90927 0.00005 0.00003 0.00057 0.00060 1.90987 A33 1.92418 0.00001 -0.00037 0.00014 -0.00023 1.92395 A34 1.89092 0.00000 0.00005 -0.00017 -0.00012 1.89079 A35 1.89796 0.00001 0.00035 0.00001 0.00036 1.89832 A36 1.89471 -0.00003 -0.00003 -0.00024 -0.00027 1.89444 A37 2.00525 0.00011 -0.00092 0.00098 0.00006 2.00530 A38 1.89962 -0.00008 0.00007 -0.00018 -0.00011 1.89951 D1 -1.19738 -0.00004 -0.00073 -0.00050 -0.00123 -1.19861 D2 1.04305 0.00007 0.00084 0.00036 0.00121 1.04426 D3 3.04463 -0.00002 -0.00097 -0.00039 -0.00136 3.04328 D4 0.89118 -0.00005 -0.00079 -0.00064 -0.00143 0.88975 D5 3.13162 0.00006 0.00078 0.00023 0.00100 3.13262 D6 -1.14998 -0.00002 -0.00104 -0.00053 -0.00156 -1.15155 D7 2.99864 -0.00004 -0.00074 -0.00053 -0.00127 2.99737 D8 -1.04411 0.00006 0.00083 0.00033 0.00116 -1.04295 D9 0.95747 -0.00002 -0.00098 -0.00042 -0.00140 0.95607 D10 0.65207 0.00002 -0.00883 -0.00129 -0.01012 0.64195 D11 -1.33564 0.00002 -0.00874 -0.00107 -0.00981 -1.34545 D12 2.75191 0.00004 -0.00921 -0.00125 -0.01046 2.74145 D13 -1.55988 -0.00002 -0.01011 -0.00187 -0.01198 -1.57187 D14 2.73560 -0.00001 -0.01003 -0.00165 -0.01168 2.72392 D15 0.53996 0.00001 -0.01049 -0.00183 -0.01232 0.52764 D16 2.59150 -0.00002 -0.00840 -0.00225 -0.01066 2.58084 D17 0.60380 -0.00001 -0.00832 -0.00204 -0.01035 0.59345 D18 -1.59184 0.00001 -0.00878 -0.00221 -0.01099 -1.60284 D19 2.99573 -0.00004 0.00293 0.00087 0.00380 2.99953 D20 -1.19641 -0.00003 0.00299 0.00084 0.00383 -1.19258 D21 0.88590 -0.00003 0.00275 0.00098 0.00373 0.88962 D22 -1.08945 0.00000 0.00454 0.00145 0.00599 -1.08346 D23 1.00159 0.00001 0.00461 0.00141 0.00602 1.00761 D24 3.08390 0.00001 0.00436 0.00155 0.00592 3.08982 D25 1.06619 0.00003 0.00369 0.00211 0.00580 1.07199 D26 -3.12595 0.00004 0.00375 0.00208 0.00583 -3.12012 D27 -1.04364 0.00003 0.00351 0.00222 0.00572 -1.03791 D28 -3.09768 -0.00002 -0.00986 -0.00429 -0.01415 -3.11184 D29 1.14943 0.00000 -0.01066 -0.00395 -0.01461 1.13482 D30 -1.04888 -0.00009 -0.01036 -0.00477 -0.01513 -1.06402 D31 -0.88349 -0.00001 -0.00330 -0.00155 -0.00485 -0.88834 D32 -2.94181 -0.00003 -0.00276 -0.00224 -0.00501 -2.94681 D33 1.24518 -0.00006 -0.00436 -0.00194 -0.00630 1.23888 D34 1.20708 0.00004 -0.00312 -0.00110 -0.00422 1.20285 D35 -0.85123 0.00002 -0.00259 -0.00180 -0.00438 -0.85561 D36 -2.94743 -0.00001 -0.00418 -0.00150 -0.00568 -2.95311 D37 -3.07262 -0.00002 -0.00338 -0.00205 -0.00543 -3.07805 D38 1.15225 -0.00004 -0.00284 -0.00274 -0.00559 1.14667 D39 -0.94394 -0.00007 -0.00444 -0.00244 -0.00688 -0.95082 D40 1.09278 0.00004 0.00158 0.00072 0.00230 1.09508 D41 -3.09478 0.00004 0.00141 0.00070 0.00211 -3.09267 D42 -1.01708 0.00005 0.00122 0.00084 0.00206 -1.01502 D43 -0.97082 -0.00002 0.00224 0.00016 0.00240 -0.96842 D44 1.12481 -0.00001 0.00207 0.00014 0.00221 1.12701 D45 -3.08068 -0.00001 0.00187 0.00028 0.00216 -3.07853 D46 -3.02710 -0.00002 0.00303 0.00007 0.00309 -3.02401 D47 -0.93147 -0.00002 0.00286 0.00005 0.00290 -0.92857 D48 1.14622 -0.00001 0.00266 0.00019 0.00285 1.14908 D49 -0.68324 0.00004 0.02313 0.00551 0.02864 -0.65459 D50 1.43383 0.00002 0.02235 0.00531 0.02766 1.46149 D51 -2.81242 0.00002 0.02203 0.00577 0.02780 -2.78462 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.042724 0.001800 NO RMS Displacement 0.008690 0.001200 NO Predicted change in Energy=-3.865486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028316 -1.436582 -0.525188 2 1 0 1.845893 -2.388683 -0.029232 3 1 0 1.902281 -1.575710 -1.598560 4 1 0 3.056652 -1.135894 -0.329444 5 6 0 1.053954 -0.395368 0.002943 6 6 0 -0.375671 -0.726689 -0.458397 7 1 0 -0.451899 -1.815965 -0.432543 8 1 0 -0.476170 -0.433812 -1.506597 9 6 0 -1.567097 -0.182188 0.331993 10 1 0 -1.419894 -0.427303 1.392610 11 6 0 -2.853492 -0.846539 -0.126237 12 1 0 -2.831643 -1.919690 0.065610 13 1 0 -3.698473 -0.415529 0.408083 14 1 0 -3.005868 -0.681422 -1.193667 15 6 0 1.205390 -0.196135 1.499832 16 1 0 0.611731 0.645043 1.851647 17 1 0 0.871195 -1.093082 2.020472 18 1 0 2.249846 -0.017876 1.752390 19 8 0 1.546170 0.832886 -0.671435 20 8 0 0.903189 1.915358 -0.369512 21 1 0 -0.882624 1.632964 0.158470 22 8 0 -1.747330 1.208964 0.190945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088920 0.000000 3 H 1.089665 1.768304 0.000000 4 H 1.089129 1.767922 1.771063 0.000000 5 C 1.520668 2.145113 2.162794 2.160939 0.000000 6 C 2.507502 2.807446 2.685121 3.459034 1.538323 7 H 2.510773 2.402189 2.638084 3.575340 2.115499 8 H 2.870743 3.375811 2.639965 3.789385 2.149760 9 C 3.903237 4.080147 4.207793 4.767190 2.650213 10 H 4.072683 4.066203 4.615494 4.848406 2.837626 11 C 4.933494 4.946901 5.031581 5.920711 3.935527 12 H 4.919516 4.701945 5.029694 5.953354 4.174368 13 H 5.891491 5.901235 6.061443 6.833344 4.769708 14 H 5.134213 5.273541 5.005360 6.140649 4.242153 15 C 2.513289 2.748735 3.462502 2.767050 1.517663 16 H 3.462546 3.776818 4.301301 3.729146 2.166962 17 H 2.817323 2.613409 3.793872 3.209387 2.142576 18 H 2.692427 2.993005 3.711673 2.496985 2.152492 19 O 2.324724 3.298601 2.605324 2.504917 1.485151 20 O 3.539159 4.419191 3.833575 3.734855 2.345401 21 H 4.285215 4.863505 4.597655 4.839682 2.808674 22 O 4.665541 5.089479 4.927109 5.370978 3.233639 6 7 8 9 10 6 C 0.000000 7 H 1.092246 0.000000 8 H 1.092977 1.750579 0.000000 9 C 1.529933 2.120709 2.152637 0.000000 10 H 2.146220 2.489292 3.048944 1.098480 0.000000 11 C 2.502857 2.607922 2.779819 1.518601 2.130224 12 H 2.780222 2.433536 3.198112 2.165399 2.445645 13 H 3.447989 3.634297 3.748276 2.145461 2.482207 14 H 2.731412 2.896421 2.560978 2.155675 3.044457 15 C 2.572139 3.017371 3.452933 3.008442 2.637623 16 H 2.862327 3.522129 3.691241 2.782257 2.342679 17 H 2.798877 2.879309 3.832786 3.102573 2.467096 18 H 3.504759 3.912350 4.269094 4.075976 3.709995 19 O 2.484177 3.326524 2.528217 3.424861 3.826996 20 O 2.936630 3.970265 2.951981 3.315738 3.740301 21 H 2.491081 3.525610 2.684998 1.947662 2.460988 22 O 2.459644 3.349190 2.682576 1.409852 2.056352 11 12 13 14 15 11 C 0.000000 12 H 1.090383 0.000000 13 H 1.088697 1.769515 0.000000 14 H 1.090820 1.774666 1.765220 0.000000 15 C 4.420593 4.617929 5.028710 5.022463 0.000000 16 H 4.259650 4.650227 4.667607 4.911260 1.088019 17 H 4.306093 4.267994 4.892928 5.052897 1.089617 18 H 5.500907 5.681871 6.111284 6.061524 1.089243 19 O 4.740753 5.223520 5.498198 4.825651 2.426813 20 O 4.669037 5.370837 5.216606 4.764790 2.836226 21 H 3.180143 4.053226 3.491079 3.419477 3.082962 22 O 2.355694 3.313596 2.548154 2.659818 3.522221 16 17 18 19 20 16 H 0.000000 17 H 1.765475 0.000000 18 H 1.769953 1.768789 0.000000 19 O 2.697111 3.378064 2.663436 0.000000 20 O 2.575305 3.842364 3.170702 1.294730 0.000000 21 H 2.464941 3.738216 3.883069 2.688477 1.883518 22 O 2.939576 3.937418 4.463257 3.425241 2.799706 21 22 21 H 0.000000 22 O 0.963611 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 2.023444 -1.454100 -0.448957 2 1 0 1.813525 -2.400468 0.047097 3 1 0 1.931686 -1.599508 -1.524972 4 1 0 3.048100 -1.163737 -0.220982 5 6 0 1.044166 -0.398086 0.039180 6 6 0 -0.373023 -0.716424 -0.467450 7 1 0 -0.462722 -1.804547 -0.436736 8 1 0 -0.435082 -0.429976 -1.520396 9 6 0 -1.583751 -0.152718 0.278919 10 1 0 -1.474878 -0.391851 1.345512 11 6 0 -2.861772 -0.805664 -0.217542 12 1 0 -2.858806 -1.877585 -0.017762 13 1 0 -3.719047 -0.361227 0.285267 14 1 0 -2.976519 -0.646512 -1.290571 15 6 0 1.147876 -0.189819 1.538904 16 1 0 0.552622 0.660575 1.864926 17 1 0 0.786096 -1.079131 2.054176 18 1 0 2.185324 -0.021647 1.825034 19 8 0 1.572846 0.819598 -0.626713 20 8 0 0.932769 1.911465 -0.353849 21 1 0 -0.872827 1.653227 0.116020 22 8 0 -1.743003 1.239344 0.122444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2986160 1.1759229 0.9648052 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 512.2538223482 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 = 512.2385337113 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000108 0.000307 0.000168 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051008393 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013896 0.000045430 0.000000080 2 1 0.000002034 -0.000008534 0.000002183 3 1 -0.000002635 0.000001471 -0.000002700 4 1 0.000002370 -0.000003316 0.000004296 5 6 -0.000137571 -0.000326195 0.000097322 6 6 0.000124572 0.000069068 0.000050717 7 1 0.000015184 -0.000024648 -0.000025902 8 1 -0.000032587 -0.000006287 -0.000010157 9 6 -0.000037456 -0.000135585 -0.000027547 10 1 -0.000024548 0.000022676 -0.000015102 11 6 0.000008454 0.000021231 0.000041518 12 1 -0.000001911 -0.000015033 -0.000006399 13 1 -0.000004056 -0.000003988 -0.000003513 14 1 0.000005814 -0.000001557 -0.000003014 15 6 0.000004680 0.000046052 -0.000044012 16 1 0.000001445 0.000007494 0.000008147 17 1 -0.000006501 -0.000000961 0.000002231 18 1 0.000000496 -0.000002232 0.000003950 19 8 -0.000086905 0.000433532 -0.000014471 20 8 0.000100456 -0.000273917 -0.000052672 21 1 -0.000007848 0.000050415 -0.000005775 22 8 0.000062615 0.000104884 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433532 RMS 0.000086401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291296 RMS 0.000044805 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 DE= -3.79D-06 DEPred=-3.87D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 8.1926D-01 2.0537D-01 Trust test= 9.82D-01 RLast= 6.85D-02 DXMaxT set to 4.87D-01 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00346 0.00363 0.00402 0.00454 Eigenvalues --- 0.00773 0.01802 0.03225 0.04318 0.04546 Eigenvalues --- 0.04741 0.04909 0.05561 0.05572 0.05579 Eigenvalues --- 0.05723 0.05754 0.05783 0.06937 0.07593 Eigenvalues --- 0.08706 0.09454 0.12952 0.15839 0.15985 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16040 Eigenvalues --- 0.16094 0.16134 0.16491 0.17160 0.17935 Eigenvalues --- 0.19857 0.21023 0.23307 0.27478 0.28340 Eigenvalues --- 0.28779 0.29582 0.30473 0.31957 0.33599 Eigenvalues --- 0.33819 0.33966 0.34089 0.34124 0.34181 Eigenvalues --- 0.34220 0.34242 0.34257 0.34274 0.34609 Eigenvalues --- 0.36112 0.42433 0.51949 0.56481 0.63545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.88265123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07999 -0.00400 -0.10044 -0.04772 0.07217 Iteration 1 RMS(Cart)= 0.00083794 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00001 -0.00008 0.00008 0.00001 2.05777 R2 2.05917 0.00000 -0.00011 0.00009 -0.00002 2.05915 R3 2.05816 0.00000 -0.00011 0.00008 -0.00003 2.05813 R4 2.87365 -0.00001 0.00008 -0.00023 -0.00015 2.87350 R5 2.90701 -0.00012 -0.00027 -0.00028 -0.00055 2.90646 R6 2.86797 -0.00002 -0.00011 -0.00003 -0.00014 2.86783 R7 2.80653 0.00017 0.00040 0.00060 0.00100 2.80752 R8 2.06405 0.00002 -0.00006 0.00014 0.00008 2.06412 R9 2.06543 0.00001 -0.00012 0.00013 0.00001 2.06543 R10 2.89115 0.00001 -0.00011 0.00014 0.00004 2.89119 R11 2.07583 -0.00002 -0.00016 0.00003 -0.00013 2.07570 R12 2.86974 -0.00002 -0.00003 -0.00010 -0.00013 2.86961 R13 2.66423 0.00015 0.00025 0.00021 0.00046 2.66469 R14 2.06053 0.00001 -0.00011 0.00013 0.00002 2.06054 R15 2.05734 0.00000 -0.00010 0.00007 -0.00003 2.05731 R16 2.06135 0.00000 -0.00009 0.00008 -0.00002 2.06133 R17 2.05606 0.00001 -0.00010 0.00008 -0.00002 2.05604 R18 2.05908 0.00000 -0.00008 0.00009 0.00001 2.05909 R19 2.05837 0.00000 -0.00012 0.00009 -0.00003 2.05834 R20 2.44669 -0.00029 -0.00020 -0.00031 -0.00051 2.44617 R21 1.82096 0.00002 -0.00019 0.00017 -0.00002 1.82094 A1 1.89403 0.00000 -0.00006 0.00005 -0.00001 1.89402 A2 1.89411 0.00000 -0.00008 0.00004 -0.00004 1.89407 A3 1.91044 0.00001 0.00015 -0.00011 0.00004 1.91048 A4 1.89810 0.00000 0.00000 0.00006 0.00006 1.89816 A5 1.93416 -0.00001 -0.00006 -0.00001 -0.00007 1.93409 A6 1.93213 0.00000 0.00004 -0.00002 0.00002 1.93215 A7 1.92180 0.00004 0.00006 0.00031 0.00038 1.92218 A8 1.94819 -0.00001 0.00011 0.00019 0.00030 1.94849 A9 1.76828 0.00003 0.00003 -0.00020 -0.00017 1.76811 A10 2.00072 0.00001 0.00009 0.00006 0.00015 2.00087 A11 1.92832 -0.00005 0.00003 -0.00025 -0.00021 1.92810 A12 1.88202 -0.00001 -0.00034 -0.00017 -0.00051 1.88151 A13 1.84684 0.00001 -0.00017 0.00007 -0.00010 1.84674 A14 1.89162 0.00005 0.00010 0.00014 0.00023 1.89186 A15 2.08533 -0.00008 0.00036 -0.00021 0.00015 2.08549 A16 1.85826 -0.00002 -0.00009 -0.00015 -0.00024 1.85801 A17 1.86330 0.00006 -0.00002 0.00027 0.00024 1.86355 A18 1.90549 -0.00002 -0.00022 -0.00011 -0.00033 1.90516 A19 1.89129 0.00002 0.00007 0.00018 0.00025 1.89154 A20 1.92632 0.00003 0.00009 0.00000 0.00009 1.92642 A21 1.98127 -0.00004 -0.00009 0.00005 -0.00004 1.98123 A22 1.88309 -0.00002 0.00005 -0.00014 -0.00009 1.88300 A23 1.91124 -0.00001 -0.00019 -0.00011 -0.00031 1.91093 A24 1.86836 0.00003 0.00008 0.00000 0.00008 1.86844 A25 1.93960 0.00001 0.00006 -0.00002 0.00004 1.93964 A26 1.91365 0.00001 0.00006 0.00000 0.00005 1.91370 A27 1.92558 -0.00001 -0.00007 -0.00001 -0.00009 1.92549 A28 1.89530 0.00000 -0.00001 0.00004 0.00003 1.89534 A29 1.90070 0.00000 -0.00004 -0.00002 -0.00007 1.90063 A30 1.88801 0.00000 0.00000 0.00002 0.00003 1.88803 A31 1.94548 0.00001 0.00001 -0.00002 -0.00001 1.94547 A32 1.90987 0.00000 0.00003 0.00001 0.00004 1.90990 A33 1.92395 0.00000 0.00001 0.00000 0.00001 1.92396 A34 1.89079 0.00000 -0.00002 0.00000 -0.00001 1.89078 A35 1.89832 -0.00001 0.00000 0.00000 0.00000 1.89832 A36 1.89444 0.00000 -0.00003 0.00001 -0.00002 1.89442 A37 2.00530 -0.00013 0.00017 -0.00034 -0.00017 2.00513 A38 1.89951 0.00009 0.00016 0.00017 0.00033 1.89984 D1 -1.19861 -0.00002 0.00015 -0.00007 0.00008 -1.19853 D2 1.04426 0.00001 0.00041 0.00041 0.00082 1.04507 D3 3.04328 0.00001 0.00007 0.00019 0.00026 3.04354 D4 0.88975 -0.00002 0.00014 -0.00008 0.00006 0.88981 D5 3.13262 0.00001 0.00039 0.00040 0.00079 3.13341 D6 -1.15155 0.00001 0.00006 0.00018 0.00023 -1.15131 D7 2.99737 -0.00002 0.00013 -0.00004 0.00009 2.99746 D8 -1.04295 0.00001 0.00038 0.00044 0.00083 -1.04212 D9 0.95607 0.00001 0.00005 0.00022 0.00027 0.95634 D10 0.64195 0.00000 0.00157 -0.00034 0.00123 0.64317 D11 -1.34545 0.00000 0.00171 -0.00026 0.00145 -1.34400 D12 2.74145 0.00004 0.00164 -0.00007 0.00157 2.74302 D13 -1.57187 -0.00002 0.00129 -0.00091 0.00038 -1.57149 D14 2.72392 -0.00003 0.00144 -0.00084 0.00060 2.72452 D15 0.52764 0.00001 0.00136 -0.00064 0.00072 0.52836 D16 2.58084 0.00002 0.00166 -0.00055 0.00111 2.58195 D17 0.59345 0.00002 0.00180 -0.00047 0.00133 0.59478 D18 -1.60284 0.00006 0.00172 -0.00027 0.00145 -1.60138 D19 2.99953 -0.00001 0.00000 -0.00106 -0.00106 2.99847 D20 -1.19258 -0.00001 0.00001 -0.00107 -0.00106 -1.19364 D21 0.88962 -0.00001 -0.00001 -0.00105 -0.00106 0.88856 D22 -1.08346 0.00004 0.00026 -0.00042 -0.00016 -1.08362 D23 1.00761 0.00004 0.00026 -0.00042 -0.00016 1.00745 D24 3.08982 0.00004 0.00025 -0.00041 -0.00016 3.08966 D25 1.07199 -0.00003 0.00010 -0.00083 -0.00072 1.07127 D26 -3.12012 -0.00003 0.00011 -0.00083 -0.00073 -3.12085 D27 -1.03791 -0.00003 0.00009 -0.00081 -0.00073 -1.03864 D28 -3.11184 0.00000 0.00007 -0.00014 -0.00006 -3.11190 D29 1.13482 -0.00004 -0.00003 -0.00029 -0.00032 1.13450 D30 -1.06402 -0.00001 0.00007 -0.00008 0.00000 -1.06402 D31 -0.88834 0.00000 0.00059 -0.00029 0.00029 -0.88805 D32 -2.94681 0.00000 0.00043 -0.00024 0.00019 -2.94662 D33 1.23888 -0.00003 0.00032 -0.00027 0.00005 1.23894 D34 1.20285 0.00001 0.00059 -0.00012 0.00046 1.20332 D35 -0.85561 0.00001 0.00043 -0.00007 0.00037 -0.85525 D36 -2.95311 -0.00002 0.00033 -0.00010 0.00022 -2.95288 D37 -3.07805 0.00001 0.00036 -0.00021 0.00015 -3.07790 D38 1.14667 0.00001 0.00020 -0.00015 0.00005 1.14672 D39 -0.95082 -0.00002 0.00010 -0.00019 -0.00009 -0.95092 D40 1.09508 0.00001 0.00023 -0.00029 -0.00006 1.09502 D41 -3.09267 0.00002 0.00029 -0.00025 0.00004 -3.09263 D42 -1.01502 0.00002 0.00029 -0.00024 0.00005 -1.01497 D43 -0.96842 -0.00001 0.00006 -0.00043 -0.00037 -0.96879 D44 1.12701 -0.00001 0.00013 -0.00039 -0.00026 1.12675 D45 -3.07853 -0.00001 0.00013 -0.00038 -0.00025 -3.07878 D46 -3.02401 -0.00001 0.00022 -0.00022 0.00000 -3.02401 D47 -0.92857 0.00000 0.00029 -0.00019 0.00010 -0.92847 D48 1.14908 0.00000 0.00029 -0.00017 0.00011 1.14919 D49 -0.65459 0.00001 -0.00082 0.00038 -0.00044 -0.65503 D50 1.46149 0.00000 -0.00094 0.00057 -0.00037 1.46112 D51 -2.78462 -0.00001 -0.00094 0.00035 -0.00058 -2.78520 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002677 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-4.305265D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028614 -1.436285 -0.525612 2 1 0 1.846643 -2.388873 -0.030418 3 1 0 1.902638 -1.574616 -1.599084 4 1 0 3.056788 -1.135284 -0.329576 5 6 0 1.053779 -0.395991 0.003229 6 6 0 -0.375606 -0.727168 -0.457989 7 1 0 -0.451930 -1.816468 -0.431693 8 1 0 -0.476159 -0.434956 -1.506372 9 6 0 -1.567147 -0.181881 0.331723 10 1 0 -1.420367 -0.425887 1.392583 11 6 0 -2.853531 -0.846391 -0.126075 12 1 0 -2.831890 -1.919402 0.066621 13 1 0 -3.698538 -0.414803 0.407704 14 1 0 -3.005640 -0.682161 -1.193669 15 6 0 1.205467 -0.196702 1.500008 16 1 0 0.612060 0.644637 1.851835 17 1 0 0.871138 -1.093520 2.020794 18 1 0 2.249984 -0.018677 1.752416 19 8 0 1.545584 0.833242 -0.670826 20 8 0 0.902124 1.914936 -0.368302 21 1 0 -0.882457 1.633560 0.157334 22 8 0 -1.747100 1.209438 0.189551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 H 1.089655 1.768294 0.000000 4 H 1.089115 1.767889 1.771080 0.000000 5 C 1.520589 2.145075 2.162666 2.160870 0.000000 6 C 2.507527 2.807574 2.685267 3.458955 1.538031 7 H 2.511266 2.402521 2.639182 3.575687 2.115200 8 H 2.870268 3.375150 2.639336 3.789066 2.149680 9 C 3.903595 4.081167 4.207984 4.767291 2.650095 10 H 4.073800 4.068366 4.616493 4.849123 2.837710 11 C 4.933857 4.947730 5.032018 5.920873 3.935308 12 H 4.920228 4.703030 5.030825 5.953851 4.174113 13 H 5.891925 5.902367 6.061809 6.833527 4.769535 14 H 5.134075 5.273582 5.005200 6.140441 4.241856 15 C 2.513419 2.749350 3.462523 2.766894 1.517588 16 H 3.462531 3.777467 4.301106 3.728722 2.166879 17 H 2.818053 2.614770 3.794596 3.209836 2.142539 18 H 2.692217 2.993161 3.711354 2.496485 2.152424 19 O 2.324900 3.298907 2.605173 2.505051 1.485677 20 O 3.538984 4.419169 3.833121 3.734691 2.345510 21 H 4.285405 4.864484 4.597189 4.839548 2.809241 22 O 4.665547 5.090307 4.926536 5.370713 3.233735 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750456 0.000000 9 C 1.529952 2.120940 2.152417 0.000000 10 H 2.146372 2.489893 3.048861 1.098411 0.000000 11 C 2.502897 2.608091 2.779640 1.518531 2.130048 12 H 2.780282 2.433746 3.198024 2.165372 2.445642 13 H 3.448025 3.634517 3.748042 2.145426 2.481969 14 H 2.731361 2.896325 2.560697 2.155543 3.044252 15 C 2.571952 3.016964 3.452963 3.008737 2.638005 16 H 2.862275 3.521876 3.691517 2.782591 2.342582 17 H 2.798740 2.878863 3.832730 3.103108 2.468072 18 H 3.504507 3.911869 4.269057 4.076211 3.710361 19 O 2.484180 3.326892 2.528618 3.424131 3.826216 20 O 2.936213 3.969994 2.952433 3.314208 3.738199 21 H 2.491697 3.526329 2.685471 1.948085 2.460997 22 O 2.459827 3.349555 2.682439 1.410094 2.056290 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090810 1.774622 1.765215 0.000000 15 C 4.420600 4.617634 5.028913 5.022449 0.000000 16 H 4.259766 4.649955 4.667888 4.911542 1.088010 17 H 4.306190 4.267703 4.893327 5.052860 1.089622 18 H 5.500882 5.681558 6.111471 6.061453 1.089228 19 O 4.740267 5.223328 5.497423 4.825293 2.426724 20 O 4.667820 5.369745 5.214974 4.764112 2.835774 21 H 3.180504 4.053647 3.491244 3.419895 3.084163 22 O 2.355895 3.313838 2.548305 2.659957 3.523093 16 17 18 19 20 16 H 0.000000 17 H 1.765462 0.000000 18 H 1.769934 1.768765 0.000000 19 O 2.696454 3.378181 2.663466 0.000000 20 O 2.574259 3.841815 3.170652 1.294459 0.000000 21 H 2.466350 3.739591 3.884116 2.687330 1.881541 22 O 2.940718 3.938557 4.464022 3.423966 2.797734 21 22 21 H 0.000000 22 O 0.963600 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 2.024242 -1.453190 -0.449767 2 1 0 1.815182 -2.400096 0.045629 3 1 0 1.932385 -1.597880 -1.525859 4 1 0 3.048685 -1.162186 -0.221724 5 6 0 1.044230 -0.398362 0.039216 6 6 0 -0.372724 -0.717014 -0.466989 7 1 0 -0.462194 -1.805183 -0.435769 8 1 0 -0.435135 -0.431300 -1.520117 9 6 0 -1.583560 -0.152862 0.278907 10 1 0 -1.474820 -0.390796 1.345711 11 6 0 -2.861485 -0.806378 -0.216837 12 1 0 -2.858386 -1.878140 -0.016168 13 1 0 -3.718797 -0.361605 0.285576 14 1 0 -2.976231 -0.648202 -1.290001 15 6 0 1.148431 -0.189941 1.538808 16 1 0 0.553234 0.660444 1.864927 17 1 0 0.786888 -1.079208 2.054333 18 1 0 2.185947 -0.021674 1.824578 19 8 0 1.571996 0.820438 -0.626536 20 8 0 0.931131 1.911354 -0.353006 21 1 0 -0.872972 1.653573 0.114923 22 8 0 -1.742950 1.239300 0.121284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987678 1.1761421 0.9648989 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 512.2723748912 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 = 512.2570877308 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000053 -0.000163 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051008851 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 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 -0.000007037 0.000015791 0.000010368 2 1 0.000001031 -0.000010671 0.000004079 3 1 0.000000736 -0.000003915 -0.000008573 4 1 0.000006589 0.000001929 0.000001388 5 6 -0.000010016 -0.000097072 0.000045138 6 6 0.000024441 0.000013694 0.000000229 7 1 -0.000003880 -0.000006552 -0.000005765 8 1 -0.000005884 0.000000414 -0.000014574 9 6 -0.000002877 0.000037599 0.000010158 10 1 0.000004796 -0.000002072 0.000013410 11 6 0.000002889 0.000021878 0.000002238 12 1 0.000003411 -0.000008166 -0.000000473 13 1 -0.000009080 0.000000072 0.000000752 14 1 -0.000007119 -0.000001306 -0.000012362 15 6 0.000001441 -0.000000700 -0.000013805 16 1 -0.000005941 0.000008074 0.000002524 17 1 -0.000007252 -0.000004151 0.000004815 18 1 0.000008293 0.000000305 0.000007012 19 8 -0.000044892 0.000144396 -0.000005917 20 8 0.000071062 -0.000047843 -0.000038287 21 1 0.000020104 -0.000008099 0.000008842 22 8 -0.000040816 -0.000053605 -0.000011200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144396 RMS 0.000028439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108667 RMS 0.000018876 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 11 12 DE= -4.58D-07 DEPred=-4.31D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.92D-03 DXMaxT set to 4.87D-01 ITU= 0 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00079 0.00347 0.00363 0.00405 0.00455 Eigenvalues --- 0.00831 0.01837 0.03163 0.04235 0.04551 Eigenvalues --- 0.04724 0.04885 0.05562 0.05570 0.05581 Eigenvalues --- 0.05722 0.05754 0.05791 0.06908 0.07569 Eigenvalues --- 0.08747 0.09442 0.12844 0.15848 0.15986 Eigenvalues --- 0.15990 0.16000 0.16001 0.16002 0.16038 Eigenvalues --- 0.16109 0.16194 0.16402 0.17189 0.18170 Eigenvalues --- 0.19967 0.20444 0.23613 0.26090 0.28378 Eigenvalues --- 0.28871 0.29585 0.30392 0.31917 0.33646 Eigenvalues --- 0.33823 0.33951 0.34095 0.34127 0.34186 Eigenvalues --- 0.34220 0.34242 0.34258 0.34275 0.34603 Eigenvalues --- 0.36831 0.44384 0.51409 0.56608 0.63075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.95852767D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99385 0.09546 -0.12662 0.00491 0.03239 Iteration 1 RMS(Cart)= 0.00034519 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00001 -0.00001 0.00004 0.00003 2.05779 R2 2.05915 0.00001 -0.00001 0.00003 0.00002 2.05916 R3 2.05813 0.00001 -0.00001 0.00002 0.00001 2.05814 R4 2.87350 0.00000 -0.00003 0.00000 -0.00003 2.87347 R5 2.90646 0.00002 -0.00006 -0.00001 -0.00007 2.90639 R6 2.86783 0.00000 0.00002 -0.00007 -0.00005 2.86778 R7 2.80752 0.00011 0.00014 0.00030 0.00044 2.80797 R8 2.06412 0.00001 0.00001 0.00001 0.00002 2.06414 R9 2.06543 0.00001 -0.00001 0.00003 0.00003 2.06546 R10 2.89119 0.00003 -0.00003 0.00007 0.00003 2.89122 R11 2.07570 0.00001 -0.00002 0.00003 0.00001 2.07571 R12 2.86961 0.00000 -0.00002 0.00002 -0.00001 2.86960 R13 2.66469 -0.00006 0.00003 -0.00007 -0.00004 2.66465 R14 2.06054 0.00001 -0.00002 0.00004 0.00002 2.06056 R15 2.05731 0.00001 -0.00002 0.00003 0.00001 2.05732 R16 2.06133 0.00001 0.00000 0.00002 0.00002 2.06135 R17 2.05604 0.00001 -0.00002 0.00004 0.00002 2.05606 R18 2.05909 0.00001 0.00000 0.00001 0.00001 2.05910 R19 2.05834 0.00001 -0.00001 0.00003 0.00001 2.05836 R20 2.44617 -0.00008 -0.00012 -0.00006 -0.00018 2.44599 R21 1.82094 0.00001 -0.00004 0.00007 0.00002 1.82096 A1 1.89402 0.00000 0.00000 -0.00002 -0.00002 1.89400 A2 1.89407 0.00000 -0.00001 -0.00001 -0.00002 1.89406 A3 1.91048 0.00000 0.00001 0.00003 0.00004 1.91052 A4 1.89816 0.00000 0.00001 -0.00002 0.00000 1.89816 A5 1.93409 0.00000 -0.00002 0.00002 -0.00001 1.93408 A6 1.93215 0.00000 0.00001 0.00000 0.00001 1.93216 A7 1.92218 0.00000 -0.00002 0.00014 0.00012 1.92230 A8 1.94849 0.00000 0.00001 0.00006 0.00007 1.94856 A9 1.76811 -0.00001 -0.00008 0.00007 -0.00001 1.76810 A10 2.00087 0.00000 0.00003 -0.00001 0.00003 2.00089 A11 1.92810 0.00001 0.00003 -0.00016 -0.00013 1.92797 A12 1.88151 0.00000 0.00001 -0.00010 -0.00009 1.88142 A13 1.84674 0.00000 0.00001 0.00004 0.00006 1.84680 A14 1.89186 0.00000 0.00004 0.00005 0.00009 1.89195 A15 2.08549 0.00002 0.00005 -0.00010 -0.00005 2.08544 A16 1.85801 0.00000 -0.00005 -0.00003 -0.00008 1.85794 A17 1.86355 -0.00002 -0.00001 0.00002 0.00001 1.86356 A18 1.90516 0.00000 -0.00006 0.00001 -0.00004 1.90512 A19 1.89154 0.00000 0.00004 -0.00002 0.00002 1.89157 A20 1.92642 0.00001 0.00001 0.00008 0.00009 1.92651 A21 1.98123 0.00001 -0.00008 0.00000 -0.00008 1.98116 A22 1.88300 0.00000 0.00005 0.00000 0.00005 1.88305 A23 1.91093 0.00000 0.00000 -0.00003 -0.00002 1.91091 A24 1.86844 -0.00002 -0.00002 -0.00004 -0.00006 1.86839 A25 1.93964 -0.00001 -0.00002 -0.00001 -0.00003 1.93961 A26 1.91370 0.00001 0.00001 0.00004 0.00005 1.91375 A27 1.92549 0.00001 0.00001 0.00002 0.00003 1.92552 A28 1.89534 0.00000 0.00001 -0.00001 0.00000 1.89533 A29 1.90063 0.00000 -0.00002 -0.00001 -0.00003 1.90060 A30 1.88803 -0.00001 0.00000 -0.00002 -0.00002 1.88802 A31 1.94547 0.00000 -0.00002 0.00001 -0.00001 1.94545 A32 1.90990 0.00000 0.00005 -0.00006 -0.00001 1.90989 A33 1.92396 0.00001 0.00002 0.00002 0.00004 1.92400 A34 1.89078 0.00000 -0.00002 -0.00001 -0.00003 1.89075 A35 1.89832 0.00000 -0.00001 0.00002 0.00001 1.89832 A36 1.89442 0.00000 -0.00002 0.00002 0.00000 1.89442 A37 2.00513 0.00010 0.00012 0.00008 0.00020 2.00534 A38 1.89984 -0.00003 -0.00002 -0.00006 -0.00008 1.89977 D1 -1.19853 0.00000 -0.00002 -0.00015 -0.00017 -1.19870 D2 1.04507 0.00000 0.00002 -0.00001 0.00002 1.04509 D3 3.04354 0.00000 -0.00001 -0.00006 -0.00007 3.04347 D4 0.88981 0.00000 -0.00003 -0.00015 -0.00018 0.88963 D5 3.13341 0.00000 0.00001 0.00000 0.00001 3.13342 D6 -1.15131 0.00000 -0.00002 -0.00006 -0.00007 -1.15138 D7 2.99746 0.00000 -0.00002 -0.00016 -0.00018 2.99728 D8 -1.04212 0.00000 0.00002 -0.00002 0.00001 -1.04212 D9 0.95634 0.00000 -0.00001 -0.00007 -0.00008 0.95626 D10 0.64317 0.00000 0.00017 -0.00061 -0.00043 0.64274 D11 -1.34400 0.00000 0.00020 -0.00062 -0.00042 -1.34442 D12 2.74302 -0.00001 0.00020 -0.00060 -0.00040 2.74262 D13 -1.57149 0.00000 0.00015 -0.00080 -0.00065 -1.57213 D14 2.72452 0.00000 0.00018 -0.00081 -0.00063 2.72389 D15 0.52836 -0.00001 0.00017 -0.00079 -0.00062 0.52774 D16 2.58195 -0.00001 0.00009 -0.00054 -0.00045 2.58151 D17 0.59478 -0.00001 0.00012 -0.00055 -0.00043 0.59435 D18 -1.60138 -0.00002 0.00012 -0.00053 -0.00042 -1.60180 D19 2.99847 0.00000 -0.00004 -0.00036 -0.00040 2.99807 D20 -1.19364 0.00000 -0.00005 -0.00041 -0.00045 -1.19409 D21 0.88856 0.00000 -0.00003 -0.00040 -0.00043 0.88813 D22 -1.08362 -0.00001 -0.00003 -0.00012 -0.00015 -1.08377 D23 1.00745 -0.00001 -0.00003 -0.00017 -0.00020 1.00725 D24 3.08966 -0.00001 -0.00001 -0.00017 -0.00018 3.08948 D25 1.07127 0.00001 0.00004 -0.00041 -0.00037 1.07089 D26 -3.12085 0.00000 0.00004 -0.00046 -0.00042 -3.12127 D27 -1.03864 0.00001 0.00006 -0.00046 -0.00040 -1.03904 D28 -3.11190 0.00000 0.00002 -0.00018 -0.00015 -3.11205 D29 1.13450 0.00001 0.00007 -0.00030 -0.00023 1.13427 D30 -1.06402 0.00001 0.00000 -0.00012 -0.00012 -1.06414 D31 -0.88805 0.00000 -0.00015 0.00031 0.00016 -0.88789 D32 -2.94662 0.00000 -0.00024 0.00027 0.00004 -2.94658 D33 1.23894 0.00001 -0.00017 0.00026 0.00010 1.23903 D34 1.20332 0.00000 -0.00011 0.00032 0.00021 1.20353 D35 -0.85525 0.00000 -0.00020 0.00029 0.00009 -0.85516 D36 -2.95288 0.00001 -0.00013 0.00028 0.00015 -2.95273 D37 -3.07790 -0.00001 -0.00019 0.00030 0.00011 -3.07779 D38 1.14672 -0.00001 -0.00028 0.00027 -0.00001 1.14670 D39 -0.95092 0.00000 -0.00021 0.00026 0.00005 -0.95087 D40 1.09502 0.00000 0.00003 -0.00016 -0.00013 1.09489 D41 -3.09263 0.00000 0.00004 -0.00016 -0.00012 -3.09275 D42 -1.01497 0.00000 0.00006 -0.00015 -0.00009 -1.01506 D43 -0.96879 0.00000 -0.00005 -0.00018 -0.00023 -0.96902 D44 1.12675 0.00000 -0.00004 -0.00018 -0.00023 1.12653 D45 -3.07878 0.00000 -0.00003 -0.00017 -0.00020 -3.07897 D46 -3.02401 0.00000 -0.00007 -0.00013 -0.00020 -3.02421 D47 -0.92847 0.00000 -0.00006 -0.00013 -0.00020 -0.92866 D48 1.14919 0.00000 -0.00004 -0.00012 -0.00017 1.14902 D49 -0.65503 -0.00001 -0.00038 0.00058 0.00020 -0.65483 D50 1.46112 0.00000 -0.00038 0.00054 0.00016 1.46129 D51 -2.78520 -0.00001 -0.00033 0.00051 0.00018 -2.78503 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-6.064249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5206 -DE/DX = 0.0 ! ! R5 R(5,6) 1.538 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4857 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.53 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0984 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4101 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.088 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2945 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9636 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5195 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5224 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4626 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7567 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8152 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7041 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1329 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6404 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.3053 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.6411 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.4721 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8028 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8105 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3954 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.4895 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4564 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7734 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1577 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3775 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3756 -DE/DX = 0.0 ! ! A21 A(6,9,22) 113.5163 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.888 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.4885 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.0538 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1331 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.6471 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3224 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5947 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8981 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1764 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.467 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4294 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2348 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3338 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7656 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5421 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8857 -DE/DX = 0.0001 ! ! A38 A(9,22,21) 108.853 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.6709 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.8783 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.3818 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.9821 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.5312 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.9653 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 171.7417 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.7092 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.7943 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 36.8512 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.0056 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 157.1637 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -90.0396 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 156.1037 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 30.273 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 147.9349 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 34.0782 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -91.7525 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.7997 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.3906 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.911 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.0869 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 57.7228 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.0244 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 61.379 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.8113 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.5096 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -178.2986 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 65.0022 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.9639 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -50.8814 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -168.8287 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 70.9859 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 68.945 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -49.0022 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -169.1877 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.3508 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 65.702 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -54.4835 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.7399 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -177.1944 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.1535 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -55.5076 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 64.5582 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -176.401 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -173.2629 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -53.1972 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.8437 -DE/DX = 0.0 ! ! D49 D(6,9,22,21) -37.5305 -DE/DX = 0.0 ! ! D50 D(10,9,22,21) 83.7163 -DE/DX = 0.0 ! ! D51 D(11,9,22,21) -159.5805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028614 -1.436285 -0.525612 2 1 0 1.846643 -2.388873 -0.030418 3 1 0 1.902638 -1.574616 -1.599084 4 1 0 3.056788 -1.135284 -0.329576 5 6 0 1.053779 -0.395991 0.003229 6 6 0 -0.375606 -0.727168 -0.457989 7 1 0 -0.451930 -1.816468 -0.431693 8 1 0 -0.476159 -0.434956 -1.506372 9 6 0 -1.567147 -0.181881 0.331723 10 1 0 -1.420367 -0.425887 1.392583 11 6 0 -2.853531 -0.846391 -0.126075 12 1 0 -2.831890 -1.919402 0.066621 13 1 0 -3.698538 -0.414803 0.407704 14 1 0 -3.005640 -0.682161 -1.193669 15 6 0 1.205467 -0.196702 1.500008 16 1 0 0.612060 0.644637 1.851835 17 1 0 0.871138 -1.093520 2.020794 18 1 0 2.249984 -0.018677 1.752416 19 8 0 1.545584 0.833242 -0.670826 20 8 0 0.902124 1.914936 -0.368302 21 1 0 -0.882457 1.633560 0.157334 22 8 0 -1.747100 1.209438 0.189551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 H 1.089655 1.768294 0.000000 4 H 1.089115 1.767889 1.771080 0.000000 5 C 1.520589 2.145075 2.162666 2.160870 0.000000 6 C 2.507527 2.807574 2.685267 3.458955 1.538031 7 H 2.511266 2.402521 2.639182 3.575687 2.115200 8 H 2.870268 3.375150 2.639336 3.789066 2.149680 9 C 3.903595 4.081167 4.207984 4.767291 2.650095 10 H 4.073800 4.068366 4.616493 4.849123 2.837710 11 C 4.933857 4.947730 5.032018 5.920873 3.935308 12 H 4.920228 4.703030 5.030825 5.953851 4.174113 13 H 5.891925 5.902367 6.061809 6.833527 4.769535 14 H 5.134075 5.273582 5.005200 6.140441 4.241856 15 C 2.513419 2.749350 3.462523 2.766894 1.517588 16 H 3.462531 3.777467 4.301106 3.728722 2.166879 17 H 2.818053 2.614770 3.794596 3.209836 2.142539 18 H 2.692217 2.993161 3.711354 2.496485 2.152424 19 O 2.324900 3.298907 2.605173 2.505051 1.485677 20 O 3.538984 4.419169 3.833121 3.734691 2.345510 21 H 4.285405 4.864484 4.597189 4.839548 2.809241 22 O 4.665547 5.090307 4.926536 5.370713 3.233735 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750456 0.000000 9 C 1.529952 2.120940 2.152417 0.000000 10 H 2.146372 2.489893 3.048861 1.098411 0.000000 11 C 2.502897 2.608091 2.779640 1.518531 2.130048 12 H 2.780282 2.433746 3.198024 2.165372 2.445642 13 H 3.448025 3.634517 3.748042 2.145426 2.481969 14 H 2.731361 2.896325 2.560697 2.155543 3.044252 15 C 2.571952 3.016964 3.452963 3.008737 2.638005 16 H 2.862275 3.521876 3.691517 2.782591 2.342582 17 H 2.798740 2.878863 3.832730 3.103108 2.468072 18 H 3.504507 3.911869 4.269057 4.076211 3.710361 19 O 2.484180 3.326892 2.528618 3.424131 3.826216 20 O 2.936213 3.969994 2.952433 3.314208 3.738199 21 H 2.491697 3.526329 2.685471 1.948085 2.460997 22 O 2.459827 3.349555 2.682439 1.410094 2.056290 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090810 1.774622 1.765215 0.000000 15 C 4.420600 4.617634 5.028913 5.022449 0.000000 16 H 4.259766 4.649955 4.667888 4.911542 1.088010 17 H 4.306190 4.267703 4.893327 5.052860 1.089622 18 H 5.500882 5.681558 6.111471 6.061453 1.089228 19 O 4.740267 5.223328 5.497423 4.825293 2.426724 20 O 4.667820 5.369745 5.214974 4.764112 2.835774 21 H 3.180504 4.053647 3.491244 3.419895 3.084163 22 O 2.355895 3.313838 2.548305 2.659957 3.523093 16 17 18 19 20 16 H 0.000000 17 H 1.765462 0.000000 18 H 1.769934 1.768765 0.000000 19 O 2.696454 3.378181 2.663466 0.000000 20 O 2.574259 3.841815 3.170652 1.294459 0.000000 21 H 2.466350 3.739591 3.884116 2.687330 1.881541 22 O 2.940718 3.938557 4.464022 3.423966 2.797734 21 22 21 H 0.000000 22 O 0.963600 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 2.024242 -1.453190 -0.449767 2 1 0 1.815182 -2.400096 0.045629 3 1 0 1.932385 -1.597880 -1.525859 4 1 0 3.048685 -1.162186 -0.221724 5 6 0 1.044230 -0.398362 0.039216 6 6 0 -0.372724 -0.717014 -0.466989 7 1 0 -0.462194 -1.805183 -0.435769 8 1 0 -0.435135 -0.431300 -1.520117 9 6 0 -1.583560 -0.152862 0.278907 10 1 0 -1.474820 -0.390796 1.345711 11 6 0 -2.861485 -0.806378 -0.216837 12 1 0 -2.858386 -1.878140 -0.016168 13 1 0 -3.718797 -0.361605 0.285576 14 1 0 -2.976231 -0.648202 -1.290001 15 6 0 1.148431 -0.189941 1.538808 16 1 0 0.553234 0.660444 1.864927 17 1 0 0.786888 -1.079208 2.054333 18 1 0 2.185947 -0.021674 1.824578 19 8 0 1.571996 0.820438 -0.626536 20 8 0 0.931131 1.911354 -0.353006 21 1 0 -0.872972 1.653573 0.114923 22 8 0 -1.742950 1.239300 0.121284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987678 1.1761421 0.9648989 ********************************************************************** 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 -- -19.38284 -19.33535 -19.23521 -10.37632 -10.33817 Alpha occ. eigenvalues -- -10.29938 -10.29761 -10.29621 -10.27169 -1.32077 Alpha occ. eigenvalues -- -1.11733 -1.00918 -0.90219 -0.86567 -0.81709 Alpha occ. eigenvalues -- -0.79987 -0.70751 -0.67322 -0.62149 -0.61412 Alpha occ. eigenvalues -- -0.60287 -0.59491 -0.56035 -0.53477 -0.50994 Alpha occ. eigenvalues -- -0.49863 -0.49687 -0.49177 -0.47113 -0.46864 Alpha occ. eigenvalues -- -0.46021 -0.44453 -0.44150 -0.40260 -0.37624 Alpha occ. eigenvalues -- -0.37401 -0.34976 Alpha virt. eigenvalues -- 0.02498 0.03444 0.03520 0.04322 0.05077 Alpha virt. eigenvalues -- 0.05302 0.05842 0.05954 0.06745 0.07526 Alpha virt. eigenvalues -- 0.07756 0.08074 0.09171 0.09829 0.10788 Alpha virt. eigenvalues -- 0.10975 0.11480 0.11709 0.12151 0.12389 Alpha virt. eigenvalues -- 0.12803 0.13177 0.13698 0.14225 0.14575 Alpha virt. eigenvalues -- 0.14742 0.14955 0.15401 0.16378 0.16701 Alpha virt. eigenvalues -- 0.17085 0.17268 0.17634 0.18070 0.18433 Alpha virt. eigenvalues -- 0.20019 0.20499 0.20850 0.21285 0.21498 Alpha virt. eigenvalues -- 0.22098 0.22599 0.23283 0.24020 0.24044 Alpha virt. eigenvalues -- 0.24816 0.25045 0.25359 0.26016 0.26637 Alpha virt. eigenvalues -- 0.26907 0.27289 0.27984 0.28114 0.28753 Alpha virt. eigenvalues -- 0.28971 0.29389 0.29821 0.30292 0.31133 Alpha virt. eigenvalues -- 0.31822 0.32194 0.32438 0.33087 0.33350 Alpha virt. eigenvalues -- 0.33767 0.34153 0.34449 0.35222 0.35744 Alpha virt. eigenvalues -- 0.36127 0.36719 0.37226 0.37614 0.38095 Alpha virt. eigenvalues -- 0.38293 0.38469 0.38704 0.39132 0.39419 Alpha virt. eigenvalues -- 0.39911 0.40438 0.41733 0.41830 0.42388 Alpha virt. eigenvalues -- 0.42513 0.42766 0.43493 0.43733 0.44300 Alpha virt. eigenvalues -- 0.44832 0.45624 0.45896 0.46116 0.46218 Alpha virt. eigenvalues -- 0.46593 0.47504 0.47794 0.47926 0.48569 Alpha virt. eigenvalues -- 0.49268 0.49409 0.50043 0.50845 0.51065 Alpha virt. eigenvalues -- 0.51388 0.51842 0.52732 0.53155 0.53712 Alpha virt. eigenvalues -- 0.54101 0.54457 0.55408 0.55672 0.56037 Alpha virt. eigenvalues -- 0.57006 0.57461 0.57882 0.58548 0.58729 Alpha virt. eigenvalues -- 0.59114 0.59758 0.60432 0.60579 0.61711 Alpha virt. eigenvalues -- 0.62482 0.62645 0.63311 0.63760 0.64172 Alpha virt. eigenvalues -- 0.65448 0.66086 0.66785 0.67289 0.67941 Alpha virt. eigenvalues -- 0.68657 0.69127 0.69200 0.71185 0.71392 Alpha virt. eigenvalues -- 0.72031 0.73527 0.74019 0.74171 0.74940 Alpha virt. eigenvalues -- 0.75408 0.76607 0.77238 0.77402 0.77800 Alpha virt. eigenvalues -- 0.78577 0.79310 0.80212 0.80705 0.81091 Alpha virt. eigenvalues -- 0.81759 0.82012 0.82654 0.83732 0.84075 Alpha virt. eigenvalues -- 0.84135 0.85667 0.86603 0.87202 0.87316 Alpha virt. eigenvalues -- 0.88123 0.88453 0.89294 0.89621 0.90234 Alpha virt. eigenvalues -- 0.90392 0.91290 0.91798 0.92041 0.92269 Alpha virt. eigenvalues -- 0.93035 0.93301 0.93951 0.94298 0.95009 Alpha virt. eigenvalues -- 0.95938 0.96123 0.96850 0.97539 0.97945 Alpha virt. eigenvalues -- 0.98367 0.99992 1.00431 1.00904 1.01088 Alpha virt. eigenvalues -- 1.01845 1.02564 1.03101 1.03159 1.04406 Alpha virt. eigenvalues -- 1.05223 1.05920 1.06979 1.07501 1.07888 Alpha virt. eigenvalues -- 1.08270 1.09488 1.10062 1.10312 1.10732 Alpha virt. eigenvalues -- 1.11456 1.12087 1.13100 1.13416 1.14517 Alpha virt. eigenvalues -- 1.14729 1.15607 1.16157 1.17082 1.17238 Alpha virt. eigenvalues -- 1.17945 1.18896 1.19686 1.21332 1.21625 Alpha virt. eigenvalues -- 1.22240 1.22492 1.23017 1.23488 1.24197 Alpha virt. eigenvalues -- 1.25562 1.26492 1.26885 1.27620 1.28376 Alpha virt. eigenvalues -- 1.28474 1.29941 1.30664 1.31448 1.31895 Alpha virt. eigenvalues -- 1.32358 1.32683 1.34911 1.35513 1.36403 Alpha virt. eigenvalues -- 1.37113 1.37256 1.37731 1.38056 1.39658 Alpha virt. eigenvalues -- 1.40501 1.40995 1.41880 1.42357 1.43484 Alpha virt. eigenvalues -- 1.44461 1.44575 1.45446 1.45688 1.46613 Alpha virt. eigenvalues -- 1.47381 1.47910 1.48768 1.50139 1.50369 Alpha virt. eigenvalues -- 1.51079 1.52717 1.52976 1.53894 1.54190 Alpha virt. eigenvalues -- 1.54856 1.55486 1.56507 1.56995 1.57390 Alpha virt. eigenvalues -- 1.58339 1.58814 1.59577 1.59912 1.60529 Alpha virt. eigenvalues -- 1.60749 1.61232 1.61920 1.62557 1.62810 Alpha virt. eigenvalues -- 1.63679 1.63745 1.64878 1.65329 1.66296 Alpha virt. eigenvalues -- 1.66703 1.67239 1.68236 1.68656 1.69711 Alpha virt. eigenvalues -- 1.70942 1.71013 1.72142 1.72546 1.73457 Alpha virt. eigenvalues -- 1.73661 1.74767 1.75069 1.75790 1.76219 Alpha virt. eigenvalues -- 1.77038 1.77997 1.78530 1.79898 1.80369 Alpha virt. eigenvalues -- 1.81372 1.81875 1.83046 1.83677 1.84069 Alpha virt. eigenvalues -- 1.84581 1.85568 1.86689 1.87885 1.88527 Alpha virt. eigenvalues -- 1.88826 1.89969 1.91317 1.91734 1.93306 Alpha virt. eigenvalues -- 1.93807 1.94840 1.95475 1.96583 1.97357 Alpha virt. eigenvalues -- 1.97527 1.99511 1.99583 2.01206 2.01947 Alpha virt. eigenvalues -- 2.02570 2.03084 2.04793 2.06649 2.07031 Alpha virt. eigenvalues -- 2.07522 2.08189 2.09664 2.10379 2.10659 Alpha virt. eigenvalues -- 2.12218 2.12704 2.13959 2.15431 2.16413 Alpha virt. eigenvalues -- 2.16804 2.18043 2.18464 2.19535 2.20948 Alpha virt. eigenvalues -- 2.22204 2.22805 2.23499 2.25745 2.26170 Alpha virt. eigenvalues -- 2.27218 2.28054 2.29940 2.30364 2.30734 Alpha virt. eigenvalues -- 2.32784 2.33642 2.34366 2.35715 2.36251 Alpha virt. eigenvalues -- 2.37562 2.38229 2.40366 2.42869 2.43016 Alpha virt. eigenvalues -- 2.44315 2.44628 2.46139 2.47346 2.48730 Alpha virt. eigenvalues -- 2.50865 2.51455 2.53573 2.55593 2.56734 Alpha virt. eigenvalues -- 2.58640 2.59334 2.62413 2.63857 2.65000 Alpha virt. eigenvalues -- 2.66496 2.68725 2.70475 2.71016 2.72586 Alpha virt. eigenvalues -- 2.77070 2.77842 2.79922 2.82132 2.83715 Alpha virt. eigenvalues -- 2.84606 2.89994 2.91083 2.91462 2.95066 Alpha virt. eigenvalues -- 2.97135 2.99307 3.00042 3.00801 3.02061 Alpha virt. eigenvalues -- 3.05326 3.07042 3.09762 3.11825 3.12399 Alpha virt. eigenvalues -- 3.13836 3.16634 3.19134 3.21183 3.23632 Alpha virt. eigenvalues -- 3.23860 3.26630 3.26972 3.28978 3.30545 Alpha virt. eigenvalues -- 3.31969 3.33224 3.35145 3.36737 3.37721 Alpha virt. eigenvalues -- 3.38666 3.39964 3.41604 3.43046 3.44842 Alpha virt. eigenvalues -- 3.45344 3.46635 3.47821 3.48612 3.49735 Alpha virt. eigenvalues -- 3.51118 3.51689 3.52592 3.53213 3.54518 Alpha virt. eigenvalues -- 3.55510 3.57307 3.57646 3.58378 3.59318 Alpha virt. eigenvalues -- 3.60302 3.61829 3.62592 3.62971 3.63546 Alpha virt. eigenvalues -- 3.64273 3.64933 3.66407 3.68300 3.69245 Alpha virt. eigenvalues -- 3.69406 3.69882 3.72100 3.74354 3.74503 Alpha virt. eigenvalues -- 3.75379 3.76409 3.77386 3.78482 3.79314 Alpha virt. eigenvalues -- 3.80301 3.82030 3.83558 3.84566 3.85608 Alpha virt. eigenvalues -- 3.86480 3.87776 3.88304 3.90268 3.91048 Alpha virt. eigenvalues -- 3.93132 3.94787 3.95740 3.96218 3.96870 Alpha virt. eigenvalues -- 3.98793 4.00030 4.00937 4.02214 4.03895 Alpha virt. eigenvalues -- 4.05114 4.05638 4.06291 4.07845 4.08850 Alpha virt. eigenvalues -- 4.10432 4.12210 4.12391 4.13442 4.14035 Alpha virt. eigenvalues -- 4.14821 4.16244 4.16740 4.18488 4.20600 Alpha virt. eigenvalues -- 4.22580 4.22957 4.23833 4.24538 4.27210 Alpha virt. eigenvalues -- 4.29215 4.29959 4.30581 4.35186 4.35694 Alpha virt. eigenvalues -- 4.36619 4.38521 4.39862 4.40675 4.42681 Alpha virt. eigenvalues -- 4.43308 4.44333 4.45532 4.47071 4.47437 Alpha virt. eigenvalues -- 4.48700 4.50656 4.52634 4.53152 4.55208 Alpha virt. eigenvalues -- 4.56368 4.57434 4.59268 4.59897 4.61239 Alpha virt. eigenvalues -- 4.62281 4.63748 4.64100 4.66506 4.67011 Alpha virt. eigenvalues -- 4.67442 4.68307 4.68992 4.70929 4.74022 Alpha virt. eigenvalues -- 4.75052 4.75647 4.77844 4.79601 4.80528 Alpha virt. eigenvalues -- 4.82097 4.83878 4.84521 4.86492 4.88257 Alpha virt. eigenvalues -- 4.90420 4.92611 4.94102 4.94957 4.96066 Alpha virt. eigenvalues -- 4.97404 5.00047 5.00920 5.02379 5.04170 Alpha virt. eigenvalues -- 5.04952 5.07016 5.07939 5.09300 5.10093 Alpha virt. eigenvalues -- 5.12457 5.13588 5.15216 5.16558 5.17535 Alpha virt. eigenvalues -- 5.18143 5.20668 5.21006 5.22417 5.24436 Alpha virt. eigenvalues -- 5.25143 5.25602 5.27533 5.29326 5.31962 Alpha virt. eigenvalues -- 5.32979 5.34415 5.34828 5.36100 5.36812 Alpha virt. eigenvalues -- 5.39496 5.40510 5.43905 5.44515 5.45449 Alpha virt. eigenvalues -- 5.48809 5.49234 5.52881 5.55698 5.55959 Alpha virt. eigenvalues -- 5.58510 5.59704 5.60815 5.65341 5.67087 Alpha virt. eigenvalues -- 5.69017 5.71547 5.75406 5.78680 5.81510 Alpha virt. eigenvalues -- 5.84713 5.86159 5.86448 5.90151 5.91199 Alpha virt. eigenvalues -- 5.94035 5.94788 5.96235 5.97190 5.99391 Alpha virt. eigenvalues -- 6.02662 6.04274 6.05183 6.06457 6.09193 Alpha virt. eigenvalues -- 6.12150 6.15030 6.26712 6.32192 6.40326 Alpha virt. eigenvalues -- 6.42403 6.44922 6.47511 6.48545 6.52440 Alpha virt. eigenvalues -- 6.55679 6.56759 6.58080 6.59342 6.61991 Alpha virt. eigenvalues -- 6.63516 6.65730 6.67986 6.69876 6.71762 Alpha virt. eigenvalues -- 6.73378 6.76343 6.80868 6.84776 6.85862 Alpha virt. eigenvalues -- 6.92954 6.97464 7.00286 7.06413 7.09040 Alpha virt. eigenvalues -- 7.11866 7.18173 7.20495 7.24038 7.28299 Alpha virt. eigenvalues -- 7.34616 7.35664 7.39153 7.45120 7.49926 Alpha virt. eigenvalues -- 7.53290 7.78046 7.86266 8.00260 8.04206 Alpha virt. eigenvalues -- 8.40143 8.47690 14.08596 15.81193 16.75082 Alpha virt. eigenvalues -- 17.68846 17.89836 18.03862 18.24330 18.89958 Alpha virt. eigenvalues -- 19.61422 Beta occ. eigenvalues -- -19.37323 -19.31911 -19.23512 -10.37667 -10.33817 Beta occ. eigenvalues -- -10.29918 -10.29761 -10.29599 -10.27169 -1.29169 Beta occ. eigenvalues -- -1.11706 -0.98732 -0.88736 -0.86009 -0.81589 Beta occ. eigenvalues -- -0.79918 -0.70318 -0.66590 -0.61612 -0.60130 Beta occ. eigenvalues -- -0.58624 -0.57731 -0.53977 -0.52332 -0.50779 Beta occ. eigenvalues -- -0.49686 -0.49230 -0.47887 -0.46996 -0.46748 Beta occ. eigenvalues -- -0.45882 -0.44144 -0.43177 -0.40051 -0.35784 Beta occ. eigenvalues -- -0.35049 Beta virt. eigenvalues -- -0.04455 0.02496 0.03459 0.03518 0.04340 Beta virt. eigenvalues -- 0.05086 0.05305 0.05880 0.05962 0.06768 Beta virt. eigenvalues -- 0.07538 0.07772 0.08076 0.09204 0.09841 Beta virt. eigenvalues -- 0.10794 0.10999 0.11513 0.11738 0.12180 Beta virt. eigenvalues -- 0.12527 0.12862 0.13213 0.13724 0.14256 Beta virt. eigenvalues -- 0.14598 0.14840 0.15018 0.15409 0.16408 Beta virt. eigenvalues -- 0.16784 0.17175 0.17356 0.17785 0.18116 Beta virt. eigenvalues -- 0.18498 0.20095 0.20581 0.20915 0.21394 Beta virt. eigenvalues -- 0.21710 0.22108 0.22796 0.23386 0.24017 Beta virt. eigenvalues -- 0.24035 0.24855 0.25298 0.25700 0.26133 Beta virt. eigenvalues -- 0.26859 0.26965 0.27325 0.28071 0.28276 Beta virt. eigenvalues -- 0.28871 0.29000 0.29652 0.29847 0.30371 Beta virt. eigenvalues -- 0.31151 0.31847 0.32219 0.32511 0.33123 Beta virt. eigenvalues -- 0.33374 0.33887 0.34178 0.34455 0.35255 Beta virt. eigenvalues -- 0.35804 0.36196 0.36745 0.37249 0.37644 Beta virt. eigenvalues -- 0.38135 0.38318 0.38484 0.38740 0.39144 Beta virt. eigenvalues -- 0.39449 0.39929 0.40447 0.41809 0.41842 Beta virt. eigenvalues -- 0.42382 0.42536 0.42775 0.43521 0.43775 Beta virt. eigenvalues -- 0.44323 0.44861 0.45672 0.45977 0.46139 Beta virt. eigenvalues -- 0.46223 0.46628 0.47527 0.47814 0.47954 Beta virt. eigenvalues -- 0.48634 0.49302 0.49424 0.50081 0.50850 Beta virt. eigenvalues -- 0.51144 0.51401 0.51847 0.52783 0.53165 Beta virt. eigenvalues -- 0.53755 0.54123 0.54473 0.55404 0.55682 Beta virt. eigenvalues -- 0.56109 0.57012 0.57536 0.57898 0.58610 Beta virt. eigenvalues -- 0.58740 0.59116 0.59775 0.60438 0.60593 Beta virt. eigenvalues -- 0.61772 0.62518 0.62671 0.63316 0.63930 Beta virt. eigenvalues -- 0.64252 0.65507 0.66115 0.66792 0.67352 Beta virt. eigenvalues -- 0.68005 0.68711 0.69193 0.69236 0.71247 Beta virt. eigenvalues -- 0.71459 0.72047 0.73693 0.74033 0.74248 Beta virt. eigenvalues -- 0.75044 0.75468 0.76644 0.77296 0.77446 Beta virt. eigenvalues -- 0.77847 0.78633 0.79344 0.80284 0.80808 Beta virt. eigenvalues -- 0.81137 0.81776 0.82068 0.82682 0.83798 Beta virt. eigenvalues -- 0.84185 0.84222 0.85724 0.86768 0.87253 Beta virt. eigenvalues -- 0.87408 0.88137 0.88554 0.89340 0.89645 Beta virt. eigenvalues -- 0.90264 0.90452 0.91349 0.91816 0.92128 Beta virt. eigenvalues -- 0.92362 0.93149 0.93314 0.94074 0.94383 Beta virt. eigenvalues -- 0.95085 0.96004 0.96188 0.96915 0.97584 Beta virt. eigenvalues -- 0.98007 0.98438 1.00016 1.00555 1.00926 Beta virt. eigenvalues -- 1.01133 1.01873 1.02676 1.03178 1.03240 Beta virt. eigenvalues -- 1.04513 1.05251 1.06043 1.07032 1.07530 Beta virt. eigenvalues -- 1.07891 1.08326 1.09526 1.10084 1.10348 Beta virt. eigenvalues -- 1.10798 1.11508 1.12127 1.13141 1.13633 Beta virt. eigenvalues -- 1.14629 1.14779 1.15672 1.16194 1.17201 Beta virt. eigenvalues -- 1.17242 1.17984 1.18911 1.19737 1.21408 Beta virt. eigenvalues -- 1.21740 1.22271 1.22530 1.23066 1.23526 Beta virt. eigenvalues -- 1.24226 1.25614 1.26525 1.26939 1.27676 Beta virt. eigenvalues -- 1.28418 1.28511 1.30022 1.30745 1.31528 Beta virt. eigenvalues -- 1.31917 1.32432 1.32730 1.35016 1.35679 Beta virt. eigenvalues -- 1.36456 1.37155 1.37329 1.37757 1.38092 Beta virt. eigenvalues -- 1.39727 1.40561 1.41061 1.41985 1.42655 Beta virt. eigenvalues -- 1.43533 1.44522 1.44747 1.45551 1.45794 Beta virt. eigenvalues -- 1.46721 1.47582 1.48047 1.48792 1.50203 Beta virt. eigenvalues -- 1.50416 1.51105 1.52782 1.53023 1.53915 Beta virt. eigenvalues -- 1.54251 1.54941 1.55517 1.56672 1.57080 Beta virt. eigenvalues -- 1.57478 1.58365 1.58846 1.59614 1.59960 Beta virt. eigenvalues -- 1.60579 1.60796 1.61349 1.62000 1.62610 Beta virt. eigenvalues -- 1.62892 1.63717 1.63784 1.64955 1.65417 Beta virt. eigenvalues -- 1.66336 1.66772 1.67329 1.68278 1.68723 Beta virt. eigenvalues -- 1.69811 1.70983 1.71040 1.72306 1.72689 Beta virt. eigenvalues -- 1.73613 1.73726 1.74821 1.75100 1.75867 Beta virt. eigenvalues -- 1.76312 1.77114 1.78120 1.78600 1.79974 Beta virt. eigenvalues -- 1.80397 1.81450 1.81984 1.83065 1.83731 Beta virt. eigenvalues -- 1.84193 1.84648 1.85614 1.86754 1.88032 Beta virt. eigenvalues -- 1.88566 1.88841 1.90030 1.91369 1.91851 Beta virt. eigenvalues -- 1.93457 1.93988 1.94937 1.95582 1.96710 Beta virt. eigenvalues -- 1.97502 1.97681 1.99551 1.99770 2.01274 Beta virt. eigenvalues -- 2.02067 2.02741 2.03159 2.04885 2.06784 Beta virt. eigenvalues -- 2.07234 2.07602 2.08437 2.09744 2.10516 Beta virt. eigenvalues -- 2.10927 2.12417 2.12891 2.14098 2.15618 Beta virt. eigenvalues -- 2.16478 2.16942 2.18246 2.18578 2.19771 Beta virt. eigenvalues -- 2.21070 2.22632 2.23408 2.23725 2.25810 Beta virt. eigenvalues -- 2.26746 2.27275 2.28868 2.30148 2.30567 Beta virt. eigenvalues -- 2.31102 2.33053 2.33980 2.34742 2.35946 Beta virt. eigenvalues -- 2.36612 2.37821 2.38412 2.40972 2.43064 Beta virt. eigenvalues -- 2.43310 2.44522 2.44883 2.46247 2.47482 Beta virt. eigenvalues -- 2.48926 2.51215 2.51702 2.53949 2.55926 Beta virt. eigenvalues -- 2.57036 2.58892 2.59696 2.62740 2.64077 Beta virt. eigenvalues -- 2.65339 2.66705 2.68918 2.70838 2.71350 Beta virt. eigenvalues -- 2.72854 2.77416 2.78073 2.80364 2.82404 Beta virt. eigenvalues -- 2.84023 2.84736 2.90154 2.91397 2.91654 Beta virt. eigenvalues -- 2.95400 2.97437 2.99646 3.00138 3.00975 Beta virt. eigenvalues -- 3.02437 3.05513 3.07287 3.09853 3.12059 Beta virt. eigenvalues -- 3.12458 3.14160 3.16862 3.19219 3.21566 Beta virt. eigenvalues -- 3.23698 3.24034 3.26785 3.27807 3.29563 Beta virt. eigenvalues -- 3.30925 3.32146 3.33369 3.35216 3.36830 Beta virt. eigenvalues -- 3.37814 3.38777 3.40025 3.41778 3.43093 Beta virt. eigenvalues -- 3.45078 3.45380 3.46752 3.48096 3.48662 Beta virt. eigenvalues -- 3.49777 3.51237 3.51741 3.52656 3.53298 Beta virt. eigenvalues -- 3.54550 3.55555 3.57423 3.57737 3.58494 Beta virt. eigenvalues -- 3.59367 3.60407 3.61999 3.62642 3.63003 Beta virt. eigenvalues -- 3.63700 3.64427 3.65059 3.66449 3.68361 Beta virt. eigenvalues -- 3.69308 3.69565 3.69930 3.72171 3.74379 Beta virt. eigenvalues -- 3.74565 3.75417 3.76474 3.77430 3.78537 Beta virt. eigenvalues -- 3.79361 3.80385 3.82085 3.83680 3.84592 Beta virt. eigenvalues -- 3.85667 3.86538 3.87843 3.88344 3.90363 Beta virt. eigenvalues -- 3.91081 3.93192 3.94835 3.95778 3.96271 Beta virt. eigenvalues -- 3.96943 3.98833 4.00114 4.01012 4.02246 Beta virt. eigenvalues -- 4.03983 4.05169 4.05673 4.06334 4.07889 Beta virt. eigenvalues -- 4.08942 4.10550 4.12326 4.12506 4.13601 Beta virt. eigenvalues -- 4.14052 4.14869 4.16279 4.16822 4.18541 Beta virt. eigenvalues -- 4.20650 4.22661 4.22989 4.23923 4.24574 Beta virt. eigenvalues -- 4.27268 4.29262 4.30063 4.30706 4.35268 Beta virt. eigenvalues -- 4.35765 4.36740 4.38797 4.40149 4.40803 Beta virt. eigenvalues -- 4.42781 4.43410 4.44399 4.45785 4.47188 Beta virt. eigenvalues -- 4.47542 4.48859 4.50969 4.52774 4.53413 Beta virt. eigenvalues -- 4.55266 4.56425 4.59203 4.59346 4.59959 Beta virt. eigenvalues -- 4.61396 4.62384 4.63995 4.64292 4.66563 Beta virt. eigenvalues -- 4.67041 4.67929 4.68376 4.69179 4.71173 Beta virt. eigenvalues -- 4.74286 4.75196 4.75986 4.78139 4.79696 Beta virt. eigenvalues -- 4.80710 4.82290 4.84197 4.84574 4.87305 Beta virt. eigenvalues -- 4.88423 4.90588 4.92692 4.94378 4.95016 Beta virt. eigenvalues -- 4.96453 4.97578 5.00167 5.01090 5.02458 Beta virt. eigenvalues -- 5.04339 5.05019 5.07104 5.08037 5.09419 Beta virt. eigenvalues -- 5.10143 5.12540 5.13642 5.15267 5.16617 Beta virt. eigenvalues -- 5.17618 5.18294 5.20817 5.21073 5.22509 Beta virt. eigenvalues -- 5.24515 5.25183 5.25714 5.27590 5.29375 Beta virt. eigenvalues -- 5.31992 5.33123 5.34458 5.34941 5.36237 Beta virt. eigenvalues -- 5.36856 5.39604 5.40542 5.43952 5.44581 Beta virt. eigenvalues -- 5.45470 5.48878 5.49292 5.52970 5.55749 Beta virt. eigenvalues -- 5.56165 5.58617 5.59751 5.60855 5.65386 Beta virt. eigenvalues -- 5.67176 5.69048 5.71606 5.75706 5.79373 Beta virt. eigenvalues -- 5.81629 5.84785 5.86301 5.86576 5.90203 Beta virt. eigenvalues -- 5.91294 5.94132 5.95011 5.96380 5.97383 Beta virt. eigenvalues -- 5.99490 6.03130 6.04490 6.05977 6.07953 Beta virt. eigenvalues -- 6.09352 6.12860 6.16171 6.27880 6.32775 Beta virt. eigenvalues -- 6.41328 6.45318 6.46826 6.48345 6.49656 Beta virt. eigenvalues -- 6.54060 6.55934 6.58100 6.58601 6.59834 Beta virt. eigenvalues -- 6.62142 6.64673 6.67612 6.69202 6.71044 Beta virt. eigenvalues -- 6.72053 6.73578 6.76694 6.82772 6.86622 Beta virt. eigenvalues -- 6.89583 6.95772 7.00312 7.04596 7.08025 Beta virt. eigenvalues -- 7.09445 7.13029 7.18844 7.24103 7.24615 Beta virt. eigenvalues -- 7.29511 7.36123 7.37620 7.39661 7.46578 Beta virt. eigenvalues -- 7.50673 7.55735 7.78104 7.87369 8.00342 Beta virt. eigenvalues -- 8.05502 8.40264 8.48706 14.11303 15.82568 Beta virt. eigenvalues -- 16.75203 17.68843 17.89844 18.03850 18.24360 Beta virt. eigenvalues -- 18.89988 19.61443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.504559 0.432801 0.526133 0.481056 -1.026628 -0.122179 2 H 0.432801 0.364632 0.002271 0.003121 -0.072891 0.005449 3 H 0.526133 0.002271 0.417753 -0.000071 -0.105811 -0.051278 4 H 0.481056 0.003121 -0.000071 0.407260 -0.091378 0.008006 5 C -1.026628 -0.072891 -0.105811 -0.091378 7.831585 -0.899529 6 C -0.122179 0.005449 -0.051278 0.008006 -0.899529 7.105362 7 H -0.061231 -0.002702 -0.027054 -0.006433 -0.052055 0.345828 8 H -0.170011 -0.002832 -0.027518 -0.007455 -0.223488 0.405484 9 C 0.002287 0.006641 0.011498 -0.002025 -0.093080 -0.137203 10 H -0.003246 0.002411 0.000772 -0.002209 -0.009680 -0.137563 11 C -0.005758 -0.002185 -0.001233 0.001298 0.054644 0.084858 12 H -0.001324 -0.000338 -0.000369 0.000129 0.012069 0.002033 13 H 0.000292 0.000019 0.000012 0.000019 -0.006551 0.015451 14 H 0.001027 -0.000236 0.000078 0.000263 0.022443 -0.014716 15 C -0.182785 -0.007258 0.006316 -0.055264 -0.513415 -0.083773 16 H 0.050761 -0.000290 0.003884 0.002367 -0.025479 -0.071789 17 H -0.034413 -0.001867 -0.002047 0.000767 0.095064 0.004879 18 H -0.068571 -0.001489 -0.005205 -0.020597 -0.205732 0.042963 19 O 0.086225 0.004729 0.030440 0.015919 -0.588937 0.208021 20 O 0.018510 -0.000222 -0.003139 -0.003035 -0.195570 0.078316 21 H -0.003266 0.000236 -0.000753 -0.000759 0.006940 -0.038966 22 O -0.009468 -0.000748 -0.001805 0.000055 0.025981 0.153408 7 8 9 10 11 12 1 C -0.061231 -0.170011 0.002287 -0.003246 -0.005758 -0.001324 2 H -0.002702 -0.002832 0.006641 0.002411 -0.002185 -0.000338 3 H -0.027054 -0.027518 0.011498 0.000772 -0.001233 -0.000369 4 H -0.006433 -0.007455 -0.002025 -0.002209 0.001298 0.000129 5 C -0.052055 -0.223488 -0.093080 -0.009680 0.054644 0.012069 6 C 0.345828 0.405484 -0.137203 -0.137563 0.084858 0.002033 7 H 0.565320 -0.077999 -0.037927 0.007703 -0.002810 -0.004189 8 H -0.077999 0.761040 -0.016050 0.038992 -0.071549 -0.004072 9 C -0.037927 -0.016050 5.851948 0.573591 -0.547207 -0.054620 10 H 0.007703 0.038992 0.573591 0.666129 -0.225627 -0.016224 11 C -0.002810 -0.071549 -0.547207 -0.225627 6.600254 0.443385 12 H -0.004189 -0.004072 -0.054620 -0.016224 0.443385 0.372851 13 H -0.000944 -0.004680 -0.075593 -0.041528 0.447495 -0.008799 14 H 0.008344 -0.026475 -0.037377 -0.009317 0.409537 0.008540 15 C 0.022763 0.037680 -0.008409 -0.000294 -0.021317 0.001537 16 H -0.012209 -0.005198 0.008110 -0.036567 0.006691 0.000683 17 H -0.015781 0.011684 0.004930 -0.004702 0.002519 0.000415 18 H 0.013182 0.006773 -0.006196 0.008558 -0.003838 -0.000182 19 O 0.004235 0.003783 -0.000702 0.006604 -0.009697 -0.000995 20 O -0.000548 0.009928 0.027774 -0.010391 -0.005062 0.000040 21 H -0.010127 0.033647 0.056351 0.067156 -0.043946 -0.000466 22 O 0.010303 -0.032622 -0.434495 -0.084300 0.101162 0.002923 13 14 15 16 17 18 1 C 0.000292 0.001027 -0.182785 0.050761 -0.034413 -0.068571 2 H 0.000019 -0.000236 -0.007258 -0.000290 -0.001867 -0.001489 3 H 0.000012 0.000078 0.006316 0.003884 -0.002047 -0.005205 4 H 0.000019 0.000263 -0.055264 0.002367 0.000767 -0.020597 5 C -0.006551 0.022443 -0.513415 -0.025479 0.095064 -0.205732 6 C 0.015451 -0.014716 -0.083773 -0.071789 0.004879 0.042963 7 H -0.000944 0.008344 0.022763 -0.012209 -0.015781 0.013182 8 H -0.004680 -0.026475 0.037680 -0.005198 0.011684 0.006773 9 C -0.075593 -0.037377 -0.008409 0.008110 0.004930 -0.006196 10 H -0.041528 -0.009317 -0.000294 -0.036567 -0.004702 0.008558 11 C 0.447495 0.409537 -0.021317 0.006691 0.002519 -0.003838 12 H -0.008799 0.008540 0.001537 0.000683 0.000415 -0.000182 13 H 0.391573 -0.013975 -0.001861 0.000297 0.000044 -0.000257 14 H -0.013975 0.386006 -0.001209 0.000235 0.000082 -0.000296 15 C -0.001861 -0.001209 6.746472 0.353528 0.281330 0.610234 16 H 0.000297 0.000235 0.353528 0.464774 -0.007332 -0.049192 17 H 0.000044 0.000082 0.281330 -0.007332 0.389527 -0.029227 18 H -0.000257 -0.000296 0.610234 -0.049192 -0.029227 0.548117 19 O 0.000453 -0.001340 0.107208 0.002597 -0.011045 -0.000124 20 O -0.000599 -0.000176 0.017691 0.009362 -0.006280 0.014504 21 H -0.008468 -0.005332 0.011338 -0.007409 -0.000831 -0.000028 22 O 0.036037 0.020559 0.000218 -0.019874 -0.003102 0.003364 19 20 21 22 1 C 0.086225 0.018510 -0.003266 -0.009468 2 H 0.004729 -0.000222 0.000236 -0.000748 3 H 0.030440 -0.003139 -0.000753 -0.001805 4 H 0.015919 -0.003035 -0.000759 0.000055 5 C -0.588937 -0.195570 0.006940 0.025981 6 C 0.208021 0.078316 -0.038966 0.153408 7 H 0.004235 -0.000548 -0.010127 0.010303 8 H 0.003783 0.009928 0.033647 -0.032622 9 C -0.000702 0.027774 0.056351 -0.434495 10 H 0.006604 -0.010391 0.067156 -0.084300 11 C -0.009697 -0.005062 -0.043946 0.101162 12 H -0.000995 0.000040 -0.000466 0.002923 13 H 0.000453 -0.000599 -0.008468 0.036037 14 H -0.001340 -0.000176 -0.005332 0.020559 15 C 0.107208 0.017691 0.011338 0.000218 16 H 0.002597 0.009362 -0.007409 -0.019874 17 H -0.011045 -0.006280 -0.000831 -0.003102 18 H -0.000124 0.014504 -0.000028 0.003364 19 O 8.821162 -0.349278 0.005877 0.009254 20 O -0.349278 8.906002 -0.046897 -0.042612 21 H 0.005877 -0.046897 0.623060 0.072631 22 O 0.009254 -0.042612 0.072631 9.083892 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022905 0.001169 -0.009125 0.004367 -0.013049 -0.010383 2 H 0.001169 -0.001240 0.004078 -0.000709 0.001130 -0.004606 3 H -0.009125 0.004078 0.001005 -0.005660 0.009282 0.004039 4 H 0.004367 -0.000709 -0.005660 0.006744 -0.013887 -0.000873 5 C -0.013049 0.001130 0.009282 -0.013887 -0.103583 0.083361 6 C -0.010383 -0.004606 0.004039 -0.000873 0.083361 -0.088153 7 H 0.007625 -0.002155 -0.005065 0.003554 -0.036615 0.020426 8 H -0.008936 -0.000566 0.004261 -0.001697 0.026658 -0.020939 9 C -0.002739 0.000668 0.000313 -0.000613 0.024897 -0.016369 10 H -0.000795 0.000019 0.000108 -0.000083 0.005265 -0.007162 11 C 0.000888 0.000022 -0.000114 0.000086 -0.005600 0.004760 12 H 0.000068 0.000036 0.000045 -0.000013 -0.000247 0.000601 13 H -0.000105 -0.000048 0.000000 0.000004 0.001603 0.000350 14 H 0.000339 0.000063 -0.000075 0.000035 -0.003055 0.000822 15 C 0.001669 0.001807 -0.003048 0.003924 0.006217 0.055161 16 H 0.004889 0.000643 -0.000664 0.001379 -0.017978 0.018483 17 H -0.004726 -0.000671 0.000686 -0.001832 0.008522 -0.012272 18 H 0.003496 -0.000280 -0.000378 0.001719 -0.011841 0.000635 19 O 0.010183 0.000566 0.000240 0.004508 0.006015 -0.021911 20 O 0.000465 -0.000095 -0.000336 0.000062 0.041402 -0.005840 21 H 0.000243 0.000018 0.000124 -0.000013 0.002314 -0.001254 22 O 0.000260 -0.000066 0.000020 0.000061 -0.002137 0.001271 7 8 9 10 11 12 1 C 0.007625 -0.008936 -0.002739 -0.000795 0.000888 0.000068 2 H -0.002155 -0.000566 0.000668 0.000019 0.000022 0.000036 3 H -0.005065 0.004261 0.000313 0.000108 -0.000114 0.000045 4 H 0.003554 -0.001697 -0.000613 -0.000083 0.000086 -0.000013 5 C -0.036615 0.026658 0.024897 0.005265 -0.005600 -0.000247 6 C 0.020426 -0.020939 -0.016369 -0.007162 0.004760 0.000601 7 H 0.037272 -0.014798 -0.010278 -0.008944 0.006690 -0.002507 8 H -0.014798 0.009877 0.003638 0.002156 -0.001104 0.000818 9 C -0.010278 0.003638 -0.001916 0.006818 -0.005619 0.002550 10 H -0.008944 0.002156 0.006818 0.007511 -0.002364 0.000934 11 C 0.006690 -0.001104 -0.005619 -0.002364 0.001526 -0.001296 12 H -0.002507 0.000818 0.002550 0.000934 -0.001296 -0.000246 13 H 0.001086 -0.000394 -0.004057 -0.000335 0.001584 0.000700 14 H -0.000889 0.000383 0.003626 0.000407 -0.001409 -0.000461 15 C 0.001963 0.004046 -0.004074 0.000136 0.000731 -0.000380 16 H 0.003795 -0.000769 -0.003641 -0.002705 0.000661 -0.000125 17 H -0.002070 0.000312 0.002046 0.000869 -0.000302 0.000030 18 H 0.001328 -0.000575 -0.000723 -0.000269 0.000232 -0.000022 19 O -0.006237 0.006492 -0.000614 0.000866 -0.000568 0.000085 20 O 0.005309 -0.009044 -0.003090 -0.001326 0.001184 -0.000064 21 H -0.002293 0.000832 0.002806 0.001750 -0.001109 0.000027 22 O 0.001034 -0.000210 0.003224 -0.002784 0.001259 -0.000337 13 14 15 16 17 18 1 C -0.000105 0.000339 0.001669 0.004889 -0.004726 0.003496 2 H -0.000048 0.000063 0.001807 0.000643 -0.000671 -0.000280 3 H 0.000000 -0.000075 -0.003048 -0.000664 0.000686 -0.000378 4 H 0.000004 0.000035 0.003924 0.001379 -0.001832 0.001719 5 C 0.001603 -0.003055 0.006217 -0.017978 0.008522 -0.011841 6 C 0.000350 0.000822 0.055161 0.018483 -0.012272 0.000635 7 H 0.001086 -0.000889 0.001963 0.003795 -0.002070 0.001328 8 H -0.000394 0.000383 0.004046 -0.000769 0.000312 -0.000575 9 C -0.004057 0.003626 -0.004074 -0.003641 0.002046 -0.000723 10 H -0.000335 0.000407 0.000136 -0.002705 0.000869 -0.000269 11 C 0.001584 -0.001409 0.000731 0.000661 -0.000302 0.000232 12 H 0.000700 -0.000461 -0.000380 -0.000125 0.000030 -0.000022 13 H -0.001463 0.000708 0.000231 0.000066 0.000020 0.000013 14 H 0.000708 -0.000426 -0.000082 0.000039 -0.000063 0.000032 15 C 0.000231 -0.000082 -0.042697 -0.012709 0.016220 -0.001318 16 H 0.000066 0.000039 -0.012709 0.003647 0.000319 0.004747 17 H 0.000020 -0.000063 0.016220 0.000319 -0.003968 -0.003358 18 H 0.000013 0.000032 -0.001318 0.004747 -0.003358 0.004028 19 O -0.000068 0.000075 -0.020850 0.006115 -0.001527 0.005434 20 O -0.000049 0.000280 -0.007991 -0.009896 0.002249 -0.003963 21 H -0.000023 -0.000008 -0.001656 -0.002195 0.000474 -0.000194 22 O 0.000383 -0.000456 -0.000539 0.000745 -0.000059 0.000070 19 20 21 22 1 C 0.010183 0.000465 0.000243 0.000260 2 H 0.000566 -0.000095 0.000018 -0.000066 3 H 0.000240 -0.000336 0.000124 0.000020 4 H 0.004508 0.000062 -0.000013 0.000061 5 C 0.006015 0.041402 0.002314 -0.002137 6 C -0.021911 -0.005840 -0.001254 0.001271 7 H -0.006237 0.005309 -0.002293 0.001034 8 H 0.006492 -0.009044 0.000832 -0.000210 9 C -0.000614 -0.003090 0.002806 0.003224 10 H 0.000866 -0.001326 0.001750 -0.002784 11 C -0.000568 0.001184 -0.001109 0.001259 12 H 0.000085 -0.000064 0.000027 -0.000337 13 H -0.000068 -0.000049 -0.000023 0.000383 14 H 0.000075 0.000280 -0.000008 -0.000456 15 C -0.020850 -0.007991 -0.001656 -0.000539 16 H 0.006115 -0.009896 -0.002195 0.000745 17 H -0.001527 0.002249 0.000474 -0.000059 18 H 0.005434 -0.003963 -0.000194 0.000070 19 O 0.503749 -0.175464 0.000729 -0.000320 20 O -0.175464 0.844424 -0.003002 0.000883 21 H 0.000729 -0.003002 -0.000103 -0.001636 22 O -0.000320 0.000883 -0.001636 0.004467 Mulliken charges and spin densities: 1 2 1 C -1.414771 0.008706 2 H 0.270749 -0.000217 3 H 0.227125 -0.000264 4 H 0.268964 0.001062 5 C 2.061498 0.008674 6 C -0.903063 0.000146 7 H 0.334331 -0.001771 8 H 0.360938 0.000442 9 C 0.907754 -0.003147 10 H 0.209730 0.000072 11 C -1.211614 0.000137 12 H 0.246974 0.000198 13 H 0.271561 0.000205 14 H 0.253334 -0.000115 15 C -1.320732 -0.003240 16 H 0.332050 -0.005154 17 H 0.325387 0.000898 18 H 0.143238 -0.001189 19 O -0.344388 0.317498 20 O -0.418317 0.676097 21 H 0.290013 -0.004168 22 O -0.890760 0.005132 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647933 0.009287 5 C 2.061498 0.008674 6 C -0.207794 -0.001184 9 C 1.117484 -0.003075 11 C -0.439745 0.000425 15 C -0.520058 -0.008686 19 O -0.344388 0.317498 20 O -0.418317 0.676097 22 O -0.600746 0.000964 Electronic spatial extent (au): = 1350.1028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5087 Y= -3.6763 Z= 0.8935 Tot= 4.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9187 YY= -59.0623 ZZ= -55.0541 XY= 0.6343 XZ= 1.5512 YZ= 1.0962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2404 YY= -1.3839 ZZ= 2.6243 XY= 0.6343 XZ= 1.5512 YZ= 1.0962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.0221 YYY= 4.8147 ZZZ= -3.6417 XYY= 3.5886 XXY= -8.0967 XXZ= 2.3395 XZZ= 2.0304 YZZ= 3.3711 YYZ= 2.0203 XYZ= 2.7178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.0557 YYYY= -451.0656 ZZZZ= -246.0474 XXXY= 11.7178 XXXZ= -2.2477 YYYX= -0.5108 YYYZ= -2.7010 ZZZX= -4.4068 ZZZY= -2.7750 XXYY= -270.8275 XXZZ= -217.0190 YYZZ= -118.6335 XXYZ= 1.3596 YYXZ= 0.5260 ZZXY= 0.1599 N-N= 5.122570877308D+02 E-N=-2.104386243023D+03 KE= 4.593311157064D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00110 -1.24004 -0.44248 -0.41363 2 H(1) -0.00046 -2.05877 -0.73462 -0.68673 3 H(1) -0.00007 -0.32069 -0.11443 -0.10697 4 H(1) -0.00006 -0.27899 -0.09955 -0.09306 5 C(13) -0.00948 -10.65996 -3.80374 -3.55578 6 C(13) 0.00809 9.09464 3.24519 3.03365 7 H(1) -0.00018 -0.78262 -0.27926 -0.26105 8 H(1) -0.00032 -1.43645 -0.51256 -0.47915 9 C(13) -0.00021 -0.23288 -0.08310 -0.07768 10 H(1) 0.00010 0.45193 0.16126 0.15075 11 C(13) 0.00017 0.19366 0.06910 0.06460 12 H(1) 0.00003 0.15215 0.05429 0.05075 13 H(1) 0.00013 0.56065 0.20005 0.18701 14 H(1) -0.00001 -0.02488 -0.00888 -0.00830 15 C(13) 0.00356 3.99815 1.42664 1.33364 16 H(1) -0.00019 -0.84279 -0.30073 -0.28112 17 H(1) -0.00030 -1.33303 -0.47566 -0.44465 18 H(1) -0.00025 -1.12376 -0.40099 -0.37485 19 O(17) 0.04236 -25.67716 -9.16225 -8.56498 20 O(17) 0.04130 -25.03685 -8.93377 -8.35140 21 H(1) -0.00016 -0.69597 -0.24834 -0.23215 22 O(17) -0.00006 0.03442 0.01228 0.01148 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004204 0.009214 -0.005011 2 Atom -0.002418 0.004652 -0.002234 3 Atom -0.003980 0.007147 -0.003167 4 Atom -0.000262 0.005065 -0.004803 5 Atom -0.006400 0.010068 -0.003668 6 Atom 0.008393 0.003100 -0.011493 7 Atom -0.001098 0.004448 -0.003350 8 Atom 0.001512 0.002212 -0.003724 9 Atom 0.004147 -0.000495 -0.003651 10 Atom 0.001147 -0.000508 -0.000639 11 Atom 0.002225 -0.000483 -0.001741 12 Atom 0.000712 0.000304 -0.001015 13 Atom 0.001508 -0.000571 -0.000938 14 Atom 0.001696 -0.000484 -0.001212 15 Atom -0.014725 -0.006694 0.021419 16 Atom -0.006473 -0.002609 0.009082 17 Atom -0.003465 0.002219 0.001246 18 Atom -0.003349 -0.002060 0.005409 19 Atom 0.035883 -0.792846 0.756963 20 Atom 0.037617 -1.371603 1.333986 21 Atom 0.025413 -0.015132 -0.010281 22 Atom 0.011980 -0.014018 0.002038 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002748 0.001335 -0.000607 2 Atom -0.000969 0.000284 -0.001047 3 Atom -0.002564 -0.000748 0.003816 4 Atom -0.006936 0.000870 -0.001039 5 Atom 0.005144 -0.002326 -0.007787 6 Atom 0.015726 0.004313 0.002143 7 Atom 0.003396 -0.000040 -0.000271 8 Atom 0.008138 0.004620 0.004722 9 Atom 0.003826 -0.001980 -0.001531 10 Atom 0.002683 -0.002675 -0.001880 11 Atom 0.001711 -0.000216 -0.000086 12 Atom 0.001473 -0.000215 -0.000184 13 Atom 0.000984 -0.000423 -0.000109 14 Atom 0.001589 0.000638 0.000336 15 Atom -0.000731 -0.006899 -0.002734 16 Atom 0.000806 -0.005054 -0.007730 17 Atom 0.001269 -0.001239 -0.004414 18 Atom -0.002182 0.004431 -0.005947 19 Atom 0.285064 1.224910 0.303888 20 Atom 0.400330 2.024949 0.514338 21 Atom 0.004518 -0.014045 -0.001144 22 Atom 0.000943 -0.021990 -0.002241 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.819 -0.292 -0.273 -0.6546 -0.0877 0.7509 1 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.7297 0.1862 0.6579 Bcc 0.0098 1.316 0.469 0.439 -0.1975 0.9786 -0.0579 Baa -0.0026 -1.404 -0.501 -0.468 0.8620 0.0421 -0.5051 2 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 0.4886 0.1958 0.8502 Bcc 0.0049 2.638 0.941 0.880 -0.1347 0.9797 -0.1482 Baa -0.0046 -2.445 -0.873 -0.816 0.8487 0.3220 -0.4195 3 H(1) Bbb -0.0044 -2.333 -0.833 -0.778 0.4887 -0.1744 0.8549 Bcc 0.0090 4.779 1.705 1.594 -0.2021 0.9306 0.3053 Baa -0.0051 -2.729 -0.974 -0.910 0.7105 0.4270 -0.5593 4 H(1) Bbb -0.0048 -2.582 -0.921 -0.861 0.4199 0.3805 0.8239 Bcc 0.0100 5.311 1.895 1.772 -0.5646 0.8203 -0.0911 Baa -0.0079 -1.058 -0.378 -0.353 0.9671 -0.2295 0.1097 5 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 -0.0053 0.4127 0.9108 Bcc 0.0151 2.022 0.721 0.674 0.2543 0.8814 -0.3979 Baa -0.0127 -1.700 -0.606 -0.567 -0.3643 0.2411 0.8995 6 C(13) Bbb -0.0097 -1.298 -0.463 -0.433 -0.5390 0.7331 -0.4148 Bcc 0.0223 2.998 1.070 1.000 0.7594 0.6360 0.1371 Baa -0.0034 -1.797 -0.641 -0.599 -0.0972 0.0766 0.9923 7 H(1) Bbb -0.0027 -1.441 -0.514 -0.480 0.8984 -0.4223 0.1205 Bcc 0.0061 3.237 1.155 1.080 0.4283 0.9032 -0.0278 Baa -0.0064 -3.424 -1.222 -1.142 -0.5469 0.0588 0.8351 8 H(1) Bbb -0.0063 -3.336 -1.190 -1.113 -0.5366 0.7411 -0.4036 Bcc 0.0127 6.760 2.412 2.255 0.6426 0.6689 0.3738 Baa -0.0043 -0.578 -0.206 -0.193 0.0915 0.2906 0.9525 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 -0.5286 0.8248 -0.2008 Bcc 0.0069 0.924 0.330 0.308 0.8439 0.4851 -0.2291 Baa -0.0026 -1.375 -0.491 -0.459 0.6750 -0.2419 0.6970 10 H(1) Bbb -0.0024 -1.302 -0.464 -0.434 -0.2345 0.8254 0.5135 Bcc 0.0050 2.677 0.955 0.893 0.6996 0.5101 -0.5004 Baa -0.0018 -0.235 -0.084 -0.078 0.0597 -0.0127 0.9981 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.4335 0.9004 0.0374 Bcc 0.0031 0.411 0.147 0.137 0.8992 0.4349 -0.0482 Baa -0.0010 -0.556 -0.198 -0.185 0.0955 0.0315 0.9949 12 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 -0.6535 0.7559 0.0388 Bcc 0.0020 1.078 0.385 0.360 0.7509 0.6539 -0.0928 Baa -0.0010 -0.555 -0.198 -0.185 0.3224 -0.4862 0.8122 13 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 -0.2232 0.7948 0.5644 Bcc 0.0020 1.048 0.374 0.350 0.9199 0.3632 -0.1477 Baa -0.0013 -0.718 -0.256 -0.240 -0.1622 -0.0841 0.9832 14 H(1) Bbb -0.0013 -0.705 -0.251 -0.235 -0.4658 0.8849 -0.0012 Bcc 0.0027 1.423 0.508 0.475 0.8699 0.4582 0.1827 Baa -0.0162 -2.168 -0.774 -0.723 0.9735 0.1296 0.1882 15 C(13) Bbb -0.0068 -0.907 -0.324 -0.302 -0.1433 0.9878 0.0608 Bcc 0.0229 3.075 1.097 1.026 -0.1780 -0.0861 0.9803 Baa -0.0086 -4.613 -1.646 -1.539 0.8062 0.4225 0.4141 16 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 -0.5441 0.8043 0.2387 Bcc 0.0141 7.520 2.683 2.508 -0.2322 -0.4177 0.8784 Baa -0.0038 -2.020 -0.721 -0.674 0.9822 -0.0842 0.1680 17 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.0676 0.6757 0.7341 Bcc 0.0065 3.462 1.235 1.155 0.1753 0.7323 -0.6580 Baa -0.0055 -2.924 -1.043 -0.975 -0.4843 0.6698 0.5629 18 H(1) Bbb -0.0050 -2.657 -0.948 -0.886 0.8076 0.5897 -0.0068 Bcc 0.0105 5.581 1.991 1.862 0.3365 -0.4513 0.8265 Baa -0.9172 66.367 23.682 22.138 0.6830 -0.6192 -0.3874 19 O(17) Bbb -0.8238 59.609 21.270 19.883 0.4258 0.7685 -0.4777 Bcc 1.7410 -125.977 -44.952 -42.021 0.5934 0.1613 0.7885 Baa -1.4806 107.132 38.227 35.735 -0.4377 0.8860 0.1530 20 O(17) Bbb -1.4305 103.510 36.935 34.527 0.6841 0.4386 -0.5827 Bcc 2.9111 -210.642 -75.162 -70.263 0.5834 0.1504 0.7981 Baa -0.0158 -8.446 -3.014 -2.817 -0.2456 0.8618 -0.4438 21 H(1) Bbb -0.0149 -7.959 -2.840 -2.655 0.2352 0.4971 0.8352 Bcc 0.0307 16.405 5.854 5.472 0.9404 0.1007 -0.3247 Baa -0.0162 1.171 0.418 0.391 0.5264 0.4894 0.6953 22 O(17) Bbb -0.0135 0.975 0.348 0.325 -0.3396 0.8707 -0.3557 Bcc 0.0297 -2.146 -0.766 -0.716 0.7795 0.0489 -0.6245 --------------------------------------------------------------------------------- 1\1\GINC-NODE221\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\02-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M007\\0,2\C,2.02861432 5,-1.4362852357,-0.5256118114\H,1.8466430406,-2.3888730841,-0.03041783 56\H,1.9026378535,-1.5746157335,-1.5990836187\H,3.0567877142,-1.135284 1877,-0.3295755595\C,1.0537787653,-0.3959909226,0.0032292587\C,-0.3756 055449,-0.7271681038,-0.457989064\H,-0.4519298006,-1.8164677334,-0.431 6927614\H,-0.476158777,-0.4349562794,-1.5063722437\C,-1.5671469571,-0. 1818808313,0.3317230861\H,-1.4203670595,-0.4258867024,1.3925830871\C,- 2.8535308046,-0.8463909794,-0.1260748716\H,-2.8318899245,-1.9194023262 ,0.0666205016\H,-3.6985378062,-0.4148026037,0.4077037493\H,-3.00564022 98,-0.682161272,-1.1936691551\C,1.205467178,-0.196702152,1.5000081117\ H,0.6120596806,0.6446370747,1.851835258\H,0.8711378152,-1.0935195029,2 .0207940286\H,2.2499838031,-0.0186768166,1.7524163593\O,1.5455843129,0 .8332418615,-0.67082647\O,0.9021239066,1.9149358007,-0.3683024849\H,-0 .8824573096,1.6335595123,0.1573342403\O,-1.7471001813,1.2094382172,0.1 895511954\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0510089\S2=0.754 668\S2-1=0.\S2A=0.750014\RMSD=3.053e-09\RMSF=2.844e-05\Dipole=0.620915 ,-1.4419459,0.3211924\Quadrupole=-0.8534106,-1.02946,1.8828706,0.49143 86,1.2408493,0.7916401\PG=C01 [X(C6H13O3)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 7 days 14 hours 52 minutes 46.7 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 2 23:24:51 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" ---- M007 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,2.028614325,-1.4362852357,-0.5256118114 H,0,1.8466430406,-2.3888730841,-0.0304178356 H,0,1.9026378535,-1.5746157335,-1.5990836187 H,0,3.0567877142,-1.1352841877,-0.3295755595 C,0,1.0537787653,-0.3959909226,0.0032292587 C,0,-0.3756055449,-0.7271681038,-0.457989064 H,0,-0.4519298006,-1.8164677334,-0.4316927614 H,0,-0.476158777,-0.4349562794,-1.5063722437 C,0,-1.5671469571,-0.1818808313,0.3317230861 H,0,-1.4203670595,-0.4258867024,1.3925830871 C,0,-2.8535308046,-0.8463909794,-0.1260748716 H,0,-2.8318899245,-1.9194023262,0.0666205016 H,0,-3.6985378062,-0.4148026037,0.4077037493 H,0,-3.0056402298,-0.682161272,-1.1936691551 C,0,1.205467178,-0.196702152,1.5000081117 H,0,0.6120596806,0.6446370747,1.851835258 H,0,0.8711378152,-1.0935195029,2.0207940286 H,0,2.2499838031,-0.0186768166,1.7524163593 O,0,1.5455843129,0.8332418615,-0.67082647 O,0,0.9021239066,1.9149358007,-0.3683024849 H,0,-0.8824573096,1.6335595123,0.1573342403 O,0,-1.7471001813,1.2094382172,0.1895511954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5206 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.538 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5176 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4857 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.093 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.53 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0984 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.4101 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.088 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2945 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9636 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5195 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5224 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4626 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7567 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.8152 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7041 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1329 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 111.6404 calculate D2E/DX2 analytically ! ! A9 A(1,5,19) 101.3053 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 114.6411 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 110.4721 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8028 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 105.8105 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.3954 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 119.4895 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4564 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.7734 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.1577 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 108.3775 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.3756 calculate D2E/DX2 analytically ! ! A21 A(6,9,22) 113.5163 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.888 calculate D2E/DX2 analytically ! ! A23 A(10,9,22) 109.4885 calculate D2E/DX2 analytically ! ! A24 A(11,9,22) 107.0538 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 111.1331 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 109.6471 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.3224 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.5947 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 108.8981 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 108.1764 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.467 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.4294 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.2348 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.3338 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.7656 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.5421 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 114.8857 calculate D2E/DX2 analytically ! ! A38 A(9,22,21) 108.853 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -68.6709 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,15) 59.8783 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,19) 174.3818 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) 50.9821 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,15) 179.5312 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,19) -65.9653 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 171.7417 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,15) -59.7092 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,19) 54.7943 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,7) 36.8512 calculate D2E/DX2 analytically ! ! D11 D(1,5,6,8) -77.0056 calculate D2E/DX2 analytically ! ! D12 D(1,5,6,9) 157.1637 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) -90.0396 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 156.1037 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) 30.273 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 147.9349 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) 34.0782 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -91.7525 calculate D2E/DX2 analytically ! ! D19 D(1,5,15,16) 171.7997 calculate D2E/DX2 analytically ! ! D20 D(1,5,15,17) -68.3906 calculate D2E/DX2 analytically ! ! D21 D(1,5,15,18) 50.911 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) -62.0869 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) 57.7228 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) 177.0244 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 61.379 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) -178.8113 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -59.5096 calculate D2E/DX2 analytically ! ! D28 D(1,5,19,20) -178.2986 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 65.0022 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -60.9639 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -50.8814 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -168.8287 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,22) 70.9859 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 68.945 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -49.0022 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,22) -169.1877 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -176.3508 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 65.702 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,22) -54.4835 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.7399 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -177.1944 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -58.1535 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -55.5076 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) 64.5582 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -176.401 calculate D2E/DX2 analytically ! ! D46 D(22,9,11,12) -173.2629 calculate D2E/DX2 analytically ! ! D47 D(22,9,11,13) -53.1972 calculate D2E/DX2 analytically ! ! D48 D(22,9,11,14) 65.8437 calculate D2E/DX2 analytically ! ! D49 D(6,9,22,21) -37.5305 calculate D2E/DX2 analytically ! ! D50 D(10,9,22,21) 83.7163 calculate D2E/DX2 analytically ! ! D51 D(11,9,22,21) -159.5805 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.028614 -1.436285 -0.525612 2 1 0 1.846643 -2.388873 -0.030418 3 1 0 1.902638 -1.574616 -1.599084 4 1 0 3.056788 -1.135284 -0.329576 5 6 0 1.053779 -0.395991 0.003229 6 6 0 -0.375606 -0.727168 -0.457989 7 1 0 -0.451930 -1.816468 -0.431693 8 1 0 -0.476159 -0.434956 -1.506372 9 6 0 -1.567147 -0.181881 0.331723 10 1 0 -1.420367 -0.425887 1.392583 11 6 0 -2.853531 -0.846391 -0.126075 12 1 0 -2.831890 -1.919402 0.066621 13 1 0 -3.698538 -0.414803 0.407704 14 1 0 -3.005640 -0.682161 -1.193669 15 6 0 1.205467 -0.196702 1.500008 16 1 0 0.612060 0.644637 1.851835 17 1 0 0.871138 -1.093520 2.020794 18 1 0 2.249984 -0.018677 1.752416 19 8 0 1.545584 0.833242 -0.670826 20 8 0 0.902124 1.914936 -0.368302 21 1 0 -0.882457 1.633560 0.157334 22 8 0 -1.747100 1.209438 0.189551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088923 0.000000 3 H 1.089655 1.768294 0.000000 4 H 1.089115 1.767889 1.771080 0.000000 5 C 1.520589 2.145075 2.162666 2.160870 0.000000 6 C 2.507527 2.807574 2.685267 3.458955 1.538031 7 H 2.511266 2.402521 2.639182 3.575687 2.115200 8 H 2.870268 3.375150 2.639336 3.789066 2.149680 9 C 3.903595 4.081167 4.207984 4.767291 2.650095 10 H 4.073800 4.068366 4.616493 4.849123 2.837710 11 C 4.933857 4.947730 5.032018 5.920873 3.935308 12 H 4.920228 4.703030 5.030825 5.953851 4.174113 13 H 5.891925 5.902367 6.061809 6.833527 4.769535 14 H 5.134075 5.273582 5.005200 6.140441 4.241856 15 C 2.513419 2.749350 3.462523 2.766894 1.517588 16 H 3.462531 3.777467 4.301106 3.728722 2.166879 17 H 2.818053 2.614770 3.794596 3.209836 2.142539 18 H 2.692217 2.993161 3.711354 2.496485 2.152424 19 O 2.324900 3.298907 2.605173 2.505051 1.485677 20 O 3.538984 4.419169 3.833121 3.734691 2.345510 21 H 4.285405 4.864484 4.597189 4.839548 2.809241 22 O 4.665547 5.090307 4.926536 5.370713 3.233735 6 7 8 9 10 6 C 0.000000 7 H 1.092287 0.000000 8 H 1.092980 1.750456 0.000000 9 C 1.529952 2.120940 2.152417 0.000000 10 H 2.146372 2.489893 3.048861 1.098411 0.000000 11 C 2.502897 2.608091 2.779640 1.518531 2.130048 12 H 2.780282 2.433746 3.198024 2.165372 2.445642 13 H 3.448025 3.634517 3.748042 2.145426 2.481969 14 H 2.731361 2.896325 2.560697 2.155543 3.044252 15 C 2.571952 3.016964 3.452963 3.008737 2.638005 16 H 2.862275 3.521876 3.691517 2.782591 2.342582 17 H 2.798740 2.878863 3.832730 3.103108 2.468072 18 H 3.504507 3.911869 4.269057 4.076211 3.710361 19 O 2.484180 3.326892 2.528618 3.424131 3.826216 20 O 2.936213 3.969994 2.952433 3.314208 3.738199 21 H 2.491697 3.526329 2.685471 1.948085 2.460997 22 O 2.459827 3.349555 2.682439 1.410094 2.056290 11 12 13 14 15 11 C 0.000000 12 H 1.090391 0.000000 13 H 1.088680 1.769530 0.000000 14 H 1.090810 1.774622 1.765215 0.000000 15 C 4.420600 4.617634 5.028913 5.022449 0.000000 16 H 4.259766 4.649955 4.667888 4.911542 1.088010 17 H 4.306190 4.267703 4.893327 5.052860 1.089622 18 H 5.500882 5.681558 6.111471 6.061453 1.089228 19 O 4.740267 5.223328 5.497423 4.825293 2.426724 20 O 4.667820 5.369745 5.214974 4.764112 2.835774 21 H 3.180504 4.053647 3.491244 3.419895 3.084163 22 O 2.355895 3.313838 2.548305 2.659957 3.523093 16 17 18 19 20 16 H 0.000000 17 H 1.765462 0.000000 18 H 1.769934 1.768765 0.000000 19 O 2.696454 3.378181 2.663466 0.000000 20 O 2.574259 3.841815 3.170652 1.294459 0.000000 21 H 2.466350 3.739591 3.884116 2.687330 1.881541 22 O 2.940718 3.938557 4.464022 3.423966 2.797734 21 22 21 H 0.000000 22 O 0.963600 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 2.024242 -1.453190 -0.449767 2 1 0 1.815182 -2.400096 0.045629 3 1 0 1.932385 -1.597880 -1.525859 4 1 0 3.048685 -1.162186 -0.221724 5 6 0 1.044230 -0.398362 0.039216 6 6 0 -0.372724 -0.717014 -0.466989 7 1 0 -0.462194 -1.805183 -0.435769 8 1 0 -0.435135 -0.431300 -1.520117 9 6 0 -1.583560 -0.152862 0.278907 10 1 0 -1.474820 -0.390796 1.345711 11 6 0 -2.861485 -0.806378 -0.216837 12 1 0 -2.858386 -1.878140 -0.016168 13 1 0 -3.718797 -0.361605 0.285576 14 1 0 -2.976231 -0.648202 -1.290001 15 6 0 1.148431 -0.189941 1.538808 16 1 0 0.553234 0.660444 1.864927 17 1 0 0.786888 -1.079208 2.054333 18 1 0 2.185947 -0.021674 1.824578 19 8 0 1.571996 0.820438 -0.626536 20 8 0 0.931131 1.911354 -0.353006 21 1 0 -0.872972 1.653573 0.114923 22 8 0 -1.742950 1.239300 0.121284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987678 1.1761421 0.9648989 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 512.2723748912 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 = 512.2570877308 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "24-mha-16ooh-f07-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.051008851 A.U. after 1 cycles NFock= 1 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.10396131D+03 **** Warning!!: The largest beta MO coefficient is 0.10275400D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.11D+01 1.63D+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= 7.58D+00 4.41D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 4.35D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 8.56D-03 1.32D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.11D-04 1.07D-03. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-06 1.17D-04. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.13D-08 8.71D-06. 37 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.08D-10 8.12D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.03D-12 5.43D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.15D-14 6.18D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 3.20D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 508 with 69 vectors. Isotropic polarizability for W= 0.000000 88.52 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 -- -19.38284 -19.33535 -19.23521 -10.37632 -10.33817 Alpha occ. eigenvalues -- -10.29938 -10.29761 -10.29621 -10.27169 -1.32077 Alpha occ. eigenvalues -- -1.11733 -1.00918 -0.90219 -0.86567 -0.81709 Alpha occ. eigenvalues -- -0.79987 -0.70751 -0.67322 -0.62149 -0.61412 Alpha occ. eigenvalues -- -0.60287 -0.59491 -0.56035 -0.53477 -0.50994 Alpha occ. eigenvalues -- -0.49863 -0.49687 -0.49177 -0.47113 -0.46864 Alpha occ. eigenvalues -- -0.46021 -0.44453 -0.44150 -0.40260 -0.37623 Alpha occ. eigenvalues -- -0.37401 -0.34976 Alpha virt. eigenvalues -- 0.02498 0.03444 0.03520 0.04322 0.05077 Alpha virt. eigenvalues -- 0.05302 0.05842 0.05954 0.06745 0.07526 Alpha virt. eigenvalues -- 0.07756 0.08074 0.09171 0.09829 0.10788 Alpha virt. eigenvalues -- 0.10975 0.11480 0.11709 0.12151 0.12389 Alpha virt. eigenvalues -- 0.12803 0.13177 0.13698 0.14225 0.14575 Alpha virt. eigenvalues -- 0.14742 0.14955 0.15401 0.16378 0.16701 Alpha virt. eigenvalues -- 0.17085 0.17268 0.17634 0.18070 0.18433 Alpha virt. eigenvalues -- 0.20019 0.20499 0.20850 0.21285 0.21498 Alpha virt. eigenvalues -- 0.22098 0.22599 0.23283 0.24020 0.24044 Alpha virt. eigenvalues -- 0.24816 0.25045 0.25359 0.26016 0.26637 Alpha virt. eigenvalues -- 0.26907 0.27289 0.27984 0.28114 0.28753 Alpha virt. eigenvalues -- 0.28971 0.29389 0.29821 0.30292 0.31133 Alpha virt. eigenvalues -- 0.31822 0.32194 0.32438 0.33087 0.33350 Alpha virt. eigenvalues -- 0.33767 0.34153 0.34449 0.35222 0.35744 Alpha virt. eigenvalues -- 0.36127 0.36719 0.37226 0.37614 0.38095 Alpha virt. eigenvalues -- 0.38293 0.38469 0.38704 0.39132 0.39419 Alpha virt. eigenvalues -- 0.39911 0.40438 0.41733 0.41830 0.42388 Alpha virt. eigenvalues -- 0.42513 0.42766 0.43493 0.43733 0.44300 Alpha virt. eigenvalues -- 0.44832 0.45624 0.45896 0.46116 0.46218 Alpha virt. eigenvalues -- 0.46593 0.47504 0.47794 0.47926 0.48569 Alpha virt. eigenvalues -- 0.49268 0.49409 0.50043 0.50845 0.51065 Alpha virt. eigenvalues -- 0.51388 0.51842 0.52732 0.53155 0.53712 Alpha virt. eigenvalues -- 0.54101 0.54457 0.55408 0.55672 0.56037 Alpha virt. eigenvalues -- 0.57006 0.57461 0.57882 0.58548 0.58729 Alpha virt. eigenvalues -- 0.59114 0.59758 0.60432 0.60579 0.61711 Alpha virt. eigenvalues -- 0.62482 0.62645 0.63311 0.63760 0.64172 Alpha virt. eigenvalues -- 0.65448 0.66086 0.66785 0.67289 0.67941 Alpha virt. eigenvalues -- 0.68657 0.69127 0.69200 0.71185 0.71392 Alpha virt. eigenvalues -- 0.72031 0.73527 0.74019 0.74171 0.74940 Alpha virt. eigenvalues -- 0.75408 0.76607 0.77238 0.77402 0.77800 Alpha virt. eigenvalues -- 0.78577 0.79310 0.80212 0.80705 0.81091 Alpha virt. eigenvalues -- 0.81759 0.82012 0.82654 0.83732 0.84075 Alpha virt. eigenvalues -- 0.84135 0.85667 0.86603 0.87202 0.87316 Alpha virt. eigenvalues -- 0.88123 0.88453 0.89294 0.89621 0.90234 Alpha virt. eigenvalues -- 0.90392 0.91290 0.91798 0.92041 0.92269 Alpha virt. eigenvalues -- 0.93035 0.93301 0.93951 0.94298 0.95009 Alpha virt. eigenvalues -- 0.95938 0.96123 0.96850 0.97539 0.97945 Alpha virt. eigenvalues -- 0.98367 0.99992 1.00431 1.00904 1.01088 Alpha virt. eigenvalues -- 1.01845 1.02564 1.03101 1.03159 1.04406 Alpha virt. eigenvalues -- 1.05223 1.05920 1.06979 1.07501 1.07888 Alpha virt. eigenvalues -- 1.08270 1.09488 1.10062 1.10312 1.10732 Alpha virt. eigenvalues -- 1.11456 1.12087 1.13100 1.13416 1.14517 Alpha virt. eigenvalues -- 1.14729 1.15607 1.16157 1.17082 1.17238 Alpha virt. eigenvalues -- 1.17945 1.18896 1.19686 1.21332 1.21625 Alpha virt. eigenvalues -- 1.22240 1.22492 1.23017 1.23488 1.24197 Alpha virt. eigenvalues -- 1.25562 1.26492 1.26885 1.27620 1.28376 Alpha virt. eigenvalues -- 1.28474 1.29941 1.30664 1.31448 1.31895 Alpha virt. eigenvalues -- 1.32358 1.32683 1.34911 1.35513 1.36403 Alpha virt. eigenvalues -- 1.37113 1.37256 1.37731 1.38056 1.39658 Alpha virt. eigenvalues -- 1.40501 1.40995 1.41880 1.42357 1.43484 Alpha virt. eigenvalues -- 1.44461 1.44575 1.45446 1.45688 1.46613 Alpha virt. eigenvalues -- 1.47381 1.47910 1.48768 1.50139 1.50369 Alpha virt. eigenvalues -- 1.51079 1.52717 1.52976 1.53894 1.54190 Alpha virt. eigenvalues -- 1.54856 1.55486 1.56507 1.56995 1.57390 Alpha virt. eigenvalues -- 1.58339 1.58814 1.59577 1.59912 1.60529 Alpha virt. eigenvalues -- 1.60749 1.61232 1.61920 1.62557 1.62810 Alpha virt. eigenvalues -- 1.63679 1.63745 1.64878 1.65328 1.66296 Alpha virt. eigenvalues -- 1.66703 1.67239 1.68236 1.68656 1.69711 Alpha virt. eigenvalues -- 1.70942 1.71013 1.72142 1.72546 1.73457 Alpha virt. eigenvalues -- 1.73661 1.74767 1.75069 1.75790 1.76219 Alpha virt. eigenvalues -- 1.77038 1.77997 1.78530 1.79898 1.80369 Alpha virt. eigenvalues -- 1.81372 1.81875 1.83046 1.83677 1.84069 Alpha virt. eigenvalues -- 1.84581 1.85568 1.86689 1.87885 1.88527 Alpha virt. eigenvalues -- 1.88826 1.89969 1.91317 1.91734 1.93306 Alpha virt. eigenvalues -- 1.93807 1.94840 1.95475 1.96583 1.97357 Alpha virt. eigenvalues -- 1.97527 1.99511 1.99583 2.01206 2.01947 Alpha virt. eigenvalues -- 2.02570 2.03084 2.04793 2.06649 2.07031 Alpha virt. eigenvalues -- 2.07522 2.08189 2.09664 2.10379 2.10659 Alpha virt. eigenvalues -- 2.12218 2.12704 2.13959 2.15431 2.16413 Alpha virt. eigenvalues -- 2.16804 2.18043 2.18464 2.19535 2.20948 Alpha virt. eigenvalues -- 2.22204 2.22805 2.23499 2.25745 2.26170 Alpha virt. eigenvalues -- 2.27218 2.28054 2.29940 2.30364 2.30734 Alpha virt. eigenvalues -- 2.32784 2.33642 2.34366 2.35715 2.36251 Alpha virt. eigenvalues -- 2.37562 2.38229 2.40366 2.42869 2.43016 Alpha virt. eigenvalues -- 2.44315 2.44628 2.46139 2.47346 2.48730 Alpha virt. eigenvalues -- 2.50865 2.51455 2.53573 2.55593 2.56734 Alpha virt. eigenvalues -- 2.58640 2.59334 2.62413 2.63857 2.65000 Alpha virt. eigenvalues -- 2.66496 2.68725 2.70475 2.71016 2.72586 Alpha virt. eigenvalues -- 2.77070 2.77842 2.79922 2.82132 2.83715 Alpha virt. eigenvalues -- 2.84606 2.89994 2.91083 2.91462 2.95066 Alpha virt. eigenvalues -- 2.97135 2.99307 3.00042 3.00801 3.02061 Alpha virt. eigenvalues -- 3.05326 3.07042 3.09762 3.11825 3.12399 Alpha virt. eigenvalues -- 3.13836 3.16634 3.19134 3.21183 3.23632 Alpha virt. eigenvalues -- 3.23860 3.26630 3.26972 3.28978 3.30545 Alpha virt. eigenvalues -- 3.31969 3.33224 3.35145 3.36737 3.37721 Alpha virt. eigenvalues -- 3.38666 3.39964 3.41604 3.43046 3.44842 Alpha virt. eigenvalues -- 3.45344 3.46635 3.47821 3.48612 3.49735 Alpha virt. eigenvalues -- 3.51118 3.51689 3.52592 3.53213 3.54518 Alpha virt. eigenvalues -- 3.55510 3.57307 3.57646 3.58378 3.59318 Alpha virt. eigenvalues -- 3.60302 3.61829 3.62592 3.62971 3.63546 Alpha virt. eigenvalues -- 3.64273 3.64933 3.66407 3.68300 3.69245 Alpha virt. eigenvalues -- 3.69406 3.69882 3.72100 3.74354 3.74503 Alpha virt. eigenvalues -- 3.75379 3.76409 3.77386 3.78482 3.79314 Alpha virt. eigenvalues -- 3.80301 3.82030 3.83558 3.84566 3.85608 Alpha virt. eigenvalues -- 3.86480 3.87776 3.88304 3.90268 3.91048 Alpha virt. eigenvalues -- 3.93132 3.94787 3.95740 3.96218 3.96870 Alpha virt. eigenvalues -- 3.98793 4.00030 4.00937 4.02214 4.03895 Alpha virt. eigenvalues -- 4.05114 4.05638 4.06291 4.07845 4.08850 Alpha virt. eigenvalues -- 4.10432 4.12210 4.12391 4.13442 4.14035 Alpha virt. eigenvalues -- 4.14821 4.16244 4.16740 4.18488 4.20600 Alpha virt. eigenvalues -- 4.22580 4.22957 4.23833 4.24538 4.27210 Alpha virt. eigenvalues -- 4.29215 4.29959 4.30581 4.35186 4.35694 Alpha virt. eigenvalues -- 4.36619 4.38521 4.39862 4.40675 4.42681 Alpha virt. eigenvalues -- 4.43308 4.44333 4.45532 4.47071 4.47437 Alpha virt. eigenvalues -- 4.48700 4.50656 4.52634 4.53152 4.55208 Alpha virt. eigenvalues -- 4.56368 4.57434 4.59268 4.59897 4.61239 Alpha virt. eigenvalues -- 4.62281 4.63748 4.64100 4.66506 4.67011 Alpha virt. eigenvalues -- 4.67442 4.68307 4.68992 4.70929 4.74022 Alpha virt. eigenvalues -- 4.75052 4.75647 4.77844 4.79601 4.80528 Alpha virt. eigenvalues -- 4.82097 4.83878 4.84521 4.86492 4.88257 Alpha virt. eigenvalues -- 4.90420 4.92611 4.94102 4.94957 4.96066 Alpha virt. eigenvalues -- 4.97404 5.00047 5.00920 5.02379 5.04170 Alpha virt. eigenvalues -- 5.04952 5.07016 5.07939 5.09300 5.10093 Alpha virt. eigenvalues -- 5.12457 5.13588 5.15216 5.16558 5.17535 Alpha virt. eigenvalues -- 5.18143 5.20668 5.21006 5.22417 5.24436 Alpha virt. eigenvalues -- 5.25143 5.25602 5.27533 5.29326 5.31962 Alpha virt. eigenvalues -- 5.32979 5.34415 5.34828 5.36100 5.36812 Alpha virt. eigenvalues -- 5.39496 5.40510 5.43905 5.44515 5.45449 Alpha virt. eigenvalues -- 5.48809 5.49234 5.52881 5.55698 5.55959 Alpha virt. eigenvalues -- 5.58510 5.59704 5.60815 5.65341 5.67087 Alpha virt. eigenvalues -- 5.69017 5.71547 5.75406 5.78680 5.81510 Alpha virt. eigenvalues -- 5.84713 5.86159 5.86448 5.90151 5.91199 Alpha virt. eigenvalues -- 5.94035 5.94788 5.96235 5.97190 5.99391 Alpha virt. eigenvalues -- 6.02662 6.04274 6.05183 6.06457 6.09193 Alpha virt. eigenvalues -- 6.12150 6.15030 6.26712 6.32192 6.40326 Alpha virt. eigenvalues -- 6.42403 6.44922 6.47511 6.48545 6.52440 Alpha virt. eigenvalues -- 6.55679 6.56759 6.58080 6.59342 6.61991 Alpha virt. eigenvalues -- 6.63516 6.65730 6.67986 6.69876 6.71762 Alpha virt. eigenvalues -- 6.73378 6.76343 6.80868 6.84776 6.85862 Alpha virt. eigenvalues -- 6.92954 6.97464 7.00286 7.06413 7.09040 Alpha virt. eigenvalues -- 7.11866 7.18173 7.20495 7.24038 7.28299 Alpha virt. eigenvalues -- 7.34616 7.35664 7.39153 7.45120 7.49926 Alpha virt. eigenvalues -- 7.53290 7.78046 7.86266 8.00260 8.04206 Alpha virt. eigenvalues -- 8.40143 8.47690 14.08596 15.81193 16.75082 Alpha virt. eigenvalues -- 17.68846 17.89836 18.03862 18.24330 18.89958 Alpha virt. eigenvalues -- 19.61422 Beta occ. eigenvalues -- -19.37323 -19.31911 -19.23512 -10.37667 -10.33817 Beta occ. eigenvalues -- -10.29918 -10.29761 -10.29599 -10.27169 -1.29169 Beta occ. eigenvalues -- -1.11706 -0.98732 -0.88736 -0.86009 -0.81589 Beta occ. eigenvalues -- -0.79918 -0.70318 -0.66590 -0.61612 -0.60130 Beta occ. eigenvalues -- -0.58624 -0.57731 -0.53977 -0.52332 -0.50779 Beta occ. eigenvalues -- -0.49686 -0.49230 -0.47887 -0.46996 -0.46748 Beta occ. eigenvalues -- -0.45882 -0.44144 -0.43177 -0.40051 -0.35784 Beta occ. eigenvalues -- -0.35049 Beta virt. eigenvalues -- -0.04455 0.02496 0.03459 0.03518 0.04340 Beta virt. eigenvalues -- 0.05086 0.05305 0.05880 0.05962 0.06768 Beta virt. eigenvalues -- 0.07538 0.07772 0.08076 0.09204 0.09841 Beta virt. eigenvalues -- 0.10794 0.10999 0.11513 0.11738 0.12180 Beta virt. eigenvalues -- 0.12527 0.12862 0.13213 0.13724 0.14256 Beta virt. eigenvalues -- 0.14598 0.14840 0.15018 0.15409 0.16408 Beta virt. eigenvalues -- 0.16784 0.17175 0.17356 0.17785 0.18116 Beta virt. eigenvalues -- 0.18498 0.20095 0.20581 0.20915 0.21394 Beta virt. eigenvalues -- 0.21710 0.22108 0.22796 0.23386 0.24017 Beta virt. eigenvalues -- 0.24035 0.24855 0.25298 0.25700 0.26133 Beta virt. eigenvalues -- 0.26859 0.26965 0.27325 0.28071 0.28276 Beta virt. eigenvalues -- 0.28871 0.29000 0.29652 0.29847 0.30371 Beta virt. eigenvalues -- 0.31151 0.31847 0.32219 0.32511 0.33123 Beta virt. eigenvalues -- 0.33374 0.33887 0.34178 0.34455 0.35255 Beta virt. eigenvalues -- 0.35804 0.36196 0.36745 0.37249 0.37644 Beta virt. eigenvalues -- 0.38135 0.38318 0.38484 0.38740 0.39144 Beta virt. eigenvalues -- 0.39449 0.39929 0.40447 0.41809 0.41842 Beta virt. eigenvalues -- 0.42382 0.42536 0.42775 0.43521 0.43775 Beta virt. eigenvalues -- 0.44323 0.44861 0.45672 0.45977 0.46139 Beta virt. eigenvalues -- 0.46223 0.46628 0.47527 0.47814 0.47954 Beta virt. eigenvalues -- 0.48634 0.49302 0.49424 0.50081 0.50850 Beta virt. eigenvalues -- 0.51144 0.51401 0.51847 0.52783 0.53165 Beta virt. eigenvalues -- 0.53755 0.54123 0.54473 0.55404 0.55682 Beta virt. eigenvalues -- 0.56109 0.57012 0.57536 0.57898 0.58610 Beta virt. eigenvalues -- 0.58740 0.59116 0.59775 0.60438 0.60593 Beta virt. eigenvalues -- 0.61772 0.62518 0.62671 0.63316 0.63930 Beta virt. eigenvalues -- 0.64252 0.65507 0.66115 0.66792 0.67352 Beta virt. eigenvalues -- 0.68005 0.68711 0.69193 0.69236 0.71247 Beta virt. eigenvalues -- 0.71459 0.72047 0.73693 0.74033 0.74248 Beta virt. eigenvalues -- 0.75044 0.75468 0.76644 0.77296 0.77446 Beta virt. eigenvalues -- 0.77847 0.78633 0.79344 0.80284 0.80808 Beta virt. eigenvalues -- 0.81137 0.81776 0.82068 0.82682 0.83798 Beta virt. eigenvalues -- 0.84185 0.84222 0.85724 0.86768 0.87253 Beta virt. eigenvalues -- 0.87408 0.88137 0.88554 0.89340 0.89645 Beta virt. eigenvalues -- 0.90264 0.90452 0.91349 0.91816 0.92128 Beta virt. eigenvalues -- 0.92362 0.93149 0.93314 0.94074 0.94383 Beta virt. eigenvalues -- 0.95085 0.96004 0.96188 0.96915 0.97584 Beta virt. eigenvalues -- 0.98007 0.98438 1.00016 1.00555 1.00926 Beta virt. eigenvalues -- 1.01133 1.01873 1.02676 1.03178 1.03240 Beta virt. eigenvalues -- 1.04513 1.05251 1.06043 1.07032 1.07530 Beta virt. eigenvalues -- 1.07891 1.08326 1.09526 1.10084 1.10348 Beta virt. eigenvalues -- 1.10798 1.11508 1.12127 1.13141 1.13633 Beta virt. eigenvalues -- 1.14629 1.14779 1.15672 1.16194 1.17201 Beta virt. eigenvalues -- 1.17242 1.17984 1.18911 1.19737 1.21408 Beta virt. eigenvalues -- 1.21740 1.22271 1.22530 1.23066 1.23526 Beta virt. eigenvalues -- 1.24226 1.25614 1.26525 1.26939 1.27676 Beta virt. eigenvalues -- 1.28418 1.28511 1.30022 1.30745 1.31528 Beta virt. eigenvalues -- 1.31917 1.32432 1.32730 1.35016 1.35679 Beta virt. eigenvalues -- 1.36456 1.37155 1.37329 1.37757 1.38092 Beta virt. eigenvalues -- 1.39727 1.40561 1.41061 1.41985 1.42655 Beta virt. eigenvalues -- 1.43533 1.44522 1.44747 1.45551 1.45794 Beta virt. eigenvalues -- 1.46721 1.47582 1.48047 1.48792 1.50203 Beta virt. eigenvalues -- 1.50416 1.51105 1.52782 1.53023 1.53915 Beta virt. eigenvalues -- 1.54251 1.54941 1.55517 1.56672 1.57080 Beta virt. eigenvalues -- 1.57478 1.58365 1.58846 1.59614 1.59960 Beta virt. eigenvalues -- 1.60579 1.60796 1.61349 1.62000 1.62610 Beta virt. eigenvalues -- 1.62892 1.63717 1.63784 1.64955 1.65417 Beta virt. eigenvalues -- 1.66336 1.66772 1.67329 1.68278 1.68723 Beta virt. eigenvalues -- 1.69811 1.70983 1.71040 1.72306 1.72689 Beta virt. eigenvalues -- 1.73613 1.73726 1.74821 1.75100 1.75867 Beta virt. eigenvalues -- 1.76312 1.77114 1.78120 1.78600 1.79974 Beta virt. eigenvalues -- 1.80397 1.81450 1.81984 1.83065 1.83731 Beta virt. eigenvalues -- 1.84193 1.84648 1.85614 1.86754 1.88032 Beta virt. eigenvalues -- 1.88566 1.88841 1.90030 1.91369 1.91851 Beta virt. eigenvalues -- 1.93457 1.93988 1.94937 1.95582 1.96710 Beta virt. eigenvalues -- 1.97502 1.97681 1.99551 1.99770 2.01274 Beta virt. eigenvalues -- 2.02067 2.02741 2.03159 2.04885 2.06784 Beta virt. eigenvalues -- 2.07234 2.07602 2.08437 2.09744 2.10516 Beta virt. eigenvalues -- 2.10927 2.12417 2.12891 2.14098 2.15618 Beta virt. eigenvalues -- 2.16478 2.16942 2.18246 2.18578 2.19771 Beta virt. eigenvalues -- 2.21070 2.22632 2.23408 2.23725 2.25810 Beta virt. eigenvalues -- 2.26746 2.27275 2.28868 2.30148 2.30567 Beta virt. eigenvalues -- 2.31102 2.33053 2.33980 2.34742 2.35946 Beta virt. eigenvalues -- 2.36612 2.37821 2.38412 2.40972 2.43064 Beta virt. eigenvalues -- 2.43310 2.44522 2.44883 2.46247 2.47482 Beta virt. eigenvalues -- 2.48926 2.51215 2.51702 2.53949 2.55926 Beta virt. eigenvalues -- 2.57036 2.58892 2.59696 2.62740 2.64077 Beta virt. eigenvalues -- 2.65339 2.66705 2.68918 2.70838 2.71350 Beta virt. eigenvalues -- 2.72854 2.77416 2.78073 2.80364 2.82404 Beta virt. eigenvalues -- 2.84023 2.84736 2.90154 2.91397 2.91654 Beta virt. eigenvalues -- 2.95400 2.97437 2.99646 3.00138 3.00975 Beta virt. eigenvalues -- 3.02437 3.05513 3.07287 3.09853 3.12059 Beta virt. eigenvalues -- 3.12458 3.14160 3.16862 3.19219 3.21566 Beta virt. eigenvalues -- 3.23698 3.24034 3.26785 3.27807 3.29563 Beta virt. eigenvalues -- 3.30925 3.32146 3.33369 3.35216 3.36830 Beta virt. eigenvalues -- 3.37814 3.38777 3.40025 3.41778 3.43093 Beta virt. eigenvalues -- 3.45078 3.45380 3.46752 3.48096 3.48662 Beta virt. eigenvalues -- 3.49777 3.51237 3.51741 3.52656 3.53298 Beta virt. eigenvalues -- 3.54550 3.55555 3.57423 3.57737 3.58494 Beta virt. eigenvalues -- 3.59367 3.60407 3.61999 3.62642 3.63003 Beta virt. eigenvalues -- 3.63700 3.64427 3.65059 3.66449 3.68361 Beta virt. eigenvalues -- 3.69308 3.69565 3.69930 3.72171 3.74379 Beta virt. eigenvalues -- 3.74565 3.75417 3.76474 3.77430 3.78537 Beta virt. eigenvalues -- 3.79361 3.80385 3.82085 3.83680 3.84592 Beta virt. eigenvalues -- 3.85667 3.86538 3.87843 3.88344 3.90363 Beta virt. eigenvalues -- 3.91081 3.93192 3.94835 3.95778 3.96271 Beta virt. eigenvalues -- 3.96943 3.98833 4.00114 4.01012 4.02246 Beta virt. eigenvalues -- 4.03983 4.05169 4.05673 4.06334 4.07889 Beta virt. eigenvalues -- 4.08942 4.10550 4.12326 4.12506 4.13601 Beta virt. eigenvalues -- 4.14052 4.14869 4.16279 4.16822 4.18541 Beta virt. eigenvalues -- 4.20650 4.22661 4.22989 4.23923 4.24574 Beta virt. eigenvalues -- 4.27268 4.29262 4.30063 4.30706 4.35268 Beta virt. eigenvalues -- 4.35765 4.36740 4.38797 4.40149 4.40803 Beta virt. eigenvalues -- 4.42781 4.43410 4.44399 4.45785 4.47188 Beta virt. eigenvalues -- 4.47542 4.48859 4.50969 4.52774 4.53413 Beta virt. eigenvalues -- 4.55266 4.56425 4.59203 4.59346 4.59959 Beta virt. eigenvalues -- 4.61396 4.62384 4.63995 4.64292 4.66563 Beta virt. eigenvalues -- 4.67041 4.67929 4.68376 4.69179 4.71173 Beta virt. eigenvalues -- 4.74286 4.75196 4.75986 4.78139 4.79696 Beta virt. eigenvalues -- 4.80710 4.82290 4.84197 4.84574 4.87305 Beta virt. eigenvalues -- 4.88423 4.90588 4.92692 4.94378 4.95016 Beta virt. eigenvalues -- 4.96453 4.97578 5.00167 5.01090 5.02458 Beta virt. eigenvalues -- 5.04339 5.05019 5.07104 5.08037 5.09419 Beta virt. eigenvalues -- 5.10143 5.12540 5.13642 5.15267 5.16617 Beta virt. eigenvalues -- 5.17618 5.18294 5.20817 5.21073 5.22509 Beta virt. eigenvalues -- 5.24515 5.25183 5.25714 5.27590 5.29375 Beta virt. eigenvalues -- 5.31992 5.33123 5.34458 5.34941 5.36237 Beta virt. eigenvalues -- 5.36856 5.39604 5.40542 5.43952 5.44581 Beta virt. eigenvalues -- 5.45470 5.48878 5.49292 5.52970 5.55749 Beta virt. eigenvalues -- 5.56165 5.58617 5.59751 5.60855 5.65386 Beta virt. eigenvalues -- 5.67176 5.69048 5.71606 5.75706 5.79373 Beta virt. eigenvalues -- 5.81629 5.84785 5.86301 5.86576 5.90203 Beta virt. eigenvalues -- 5.91294 5.94132 5.95011 5.96380 5.97383 Beta virt. eigenvalues -- 5.99490 6.03130 6.04490 6.05977 6.07953 Beta virt. eigenvalues -- 6.09352 6.12860 6.16171 6.27880 6.32775 Beta virt. eigenvalues -- 6.41328 6.45318 6.46826 6.48345 6.49656 Beta virt. eigenvalues -- 6.54060 6.55934 6.58100 6.58601 6.59834 Beta virt. eigenvalues -- 6.62142 6.64673 6.67612 6.69202 6.71044 Beta virt. eigenvalues -- 6.72053 6.73578 6.76694 6.82772 6.86622 Beta virt. eigenvalues -- 6.89583 6.95772 7.00312 7.04596 7.08025 Beta virt. eigenvalues -- 7.09445 7.13029 7.18844 7.24103 7.24615 Beta virt. eigenvalues -- 7.29511 7.36123 7.37620 7.39661 7.46578 Beta virt. eigenvalues -- 7.50673 7.55735 7.78104 7.87369 8.00342 Beta virt. eigenvalues -- 8.05502 8.40264 8.48706 14.11303 15.82568 Beta virt. eigenvalues -- 16.75203 17.68843 17.89844 18.03850 18.24360 Beta virt. eigenvalues -- 18.89988 19.61443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.504559 0.432801 0.526133 0.481056 -1.026628 -0.122178 2 H 0.432801 0.364632 0.002271 0.003121 -0.072891 0.005449 3 H 0.526133 0.002271 0.417753 -0.000070 -0.105810 -0.051278 4 H 0.481056 0.003121 -0.000070 0.407259 -0.091378 0.008007 5 C -1.026628 -0.072891 -0.105810 -0.091378 7.831586 -0.899530 6 C -0.122178 0.005449 -0.051278 0.008007 -0.899530 7.105363 7 H -0.061231 -0.002702 -0.027054 -0.006433 -0.052055 0.345828 8 H -0.170011 -0.002832 -0.027518 -0.007455 -0.223487 0.405484 9 C 0.002287 0.006641 0.011498 -0.002025 -0.093079 -0.137203 10 H -0.003246 0.002411 0.000772 -0.002209 -0.009680 -0.137563 11 C -0.005758 -0.002185 -0.001233 0.001298 0.054644 0.084858 12 H -0.001324 -0.000338 -0.000369 0.000129 0.012069 0.002033 13 H 0.000292 0.000019 0.000012 0.000019 -0.006551 0.015451 14 H 0.001027 -0.000236 0.000078 0.000263 0.022443 -0.014716 15 C -0.182785 -0.007258 0.006316 -0.055264 -0.513416 -0.083773 16 H 0.050761 -0.000290 0.003884 0.002367 -0.025479 -0.071789 17 H -0.034413 -0.001867 -0.002047 0.000767 0.095064 0.004879 18 H -0.068570 -0.001489 -0.005205 -0.020597 -0.205732 0.042963 19 O 0.086225 0.004729 0.030440 0.015919 -0.588937 0.208021 20 O 0.018510 -0.000222 -0.003139 -0.003035 -0.195570 0.078316 21 H -0.003266 0.000236 -0.000753 -0.000759 0.006940 -0.038966 22 O -0.009468 -0.000748 -0.001805 0.000055 0.025981 0.153408 7 8 9 10 11 12 1 C -0.061231 -0.170011 0.002287 -0.003246 -0.005758 -0.001324 2 H -0.002702 -0.002832 0.006641 0.002411 -0.002185 -0.000338 3 H -0.027054 -0.027518 0.011498 0.000772 -0.001233 -0.000369 4 H -0.006433 -0.007455 -0.002025 -0.002209 0.001298 0.000129 5 C -0.052055 -0.223487 -0.093079 -0.009680 0.054644 0.012069 6 C 0.345828 0.405484 -0.137203 -0.137563 0.084858 0.002033 7 H 0.565320 -0.077999 -0.037927 0.007703 -0.002810 -0.004189 8 H -0.077999 0.761039 -0.016050 0.038992 -0.071549 -0.004072 9 C -0.037927 -0.016050 5.851948 0.573591 -0.547207 -0.054620 10 H 0.007703 0.038992 0.573591 0.666129 -0.225627 -0.016224 11 C -0.002810 -0.071549 -0.547207 -0.225627 6.600254 0.443385 12 H -0.004189 -0.004072 -0.054620 -0.016224 0.443385 0.372851 13 H -0.000944 -0.004680 -0.075592 -0.041528 0.447495 -0.008799 14 H 0.008344 -0.026475 -0.037377 -0.009317 0.409537 0.008540 15 C 0.022763 0.037680 -0.008409 -0.000294 -0.021317 0.001537 16 H -0.012209 -0.005198 0.008110 -0.036567 0.006691 0.000683 17 H -0.015781 0.011684 0.004931 -0.004702 0.002519 0.000415 18 H 0.013182 0.006773 -0.006196 0.008558 -0.003838 -0.000182 19 O 0.004235 0.003783 -0.000702 0.006604 -0.009697 -0.000995 20 O -0.000548 0.009928 0.027774 -0.010391 -0.005062 0.000040 21 H -0.010127 0.033647 0.056351 0.067156 -0.043946 -0.000466 22 O 0.010303 -0.032622 -0.434495 -0.084300 0.101162 0.002923 13 14 15 16 17 18 1 C 0.000292 0.001027 -0.182785 0.050761 -0.034413 -0.068570 2 H 0.000019 -0.000236 -0.007258 -0.000290 -0.001867 -0.001489 3 H 0.000012 0.000078 0.006316 0.003884 -0.002047 -0.005205 4 H 0.000019 0.000263 -0.055264 0.002367 0.000767 -0.020597 5 C -0.006551 0.022443 -0.513416 -0.025479 0.095064 -0.205732 6 C 0.015451 -0.014716 -0.083773 -0.071789 0.004879 0.042963 7 H -0.000944 0.008344 0.022763 -0.012209 -0.015781 0.013182 8 H -0.004680 -0.026475 0.037680 -0.005198 0.011684 0.006773 9 C -0.075592 -0.037377 -0.008409 0.008110 0.004931 -0.006196 10 H -0.041528 -0.009317 -0.000294 -0.036567 -0.004702 0.008558 11 C 0.447495 0.409537 -0.021317 0.006691 0.002519 -0.003838 12 H -0.008799 0.008540 0.001537 0.000683 0.000415 -0.000182 13 H 0.391573 -0.013975 -0.001861 0.000297 0.000044 -0.000257 14 H -0.013975 0.386006 -0.001209 0.000235 0.000082 -0.000296 15 C -0.001861 -0.001209 6.746473 0.353528 0.281330 0.610234 16 H 0.000297 0.000235 0.353528 0.464773 -0.007332 -0.049192 17 H 0.000044 0.000082 0.281330 -0.007332 0.389527 -0.029227 18 H -0.000257 -0.000296 0.610234 -0.049192 -0.029227 0.548117 19 O 0.000453 -0.001340 0.107208 0.002597 -0.011045 -0.000124 20 O -0.000599 -0.000176 0.017691 0.009362 -0.006280 0.014504 21 H -0.008468 -0.005332 0.011338 -0.007409 -0.000831 -0.000027 22 O 0.036036 0.020559 0.000218 -0.019874 -0.003102 0.003364 19 20 21 22 1 C 0.086225 0.018510 -0.003266 -0.009468 2 H 0.004729 -0.000222 0.000236 -0.000748 3 H 0.030440 -0.003139 -0.000753 -0.001805 4 H 0.015919 -0.003035 -0.000759 0.000055 5 C -0.588937 -0.195570 0.006940 0.025981 6 C 0.208021 0.078316 -0.038966 0.153408 7 H 0.004235 -0.000548 -0.010127 0.010303 8 H 0.003783 0.009928 0.033647 -0.032622 9 C -0.000702 0.027774 0.056351 -0.434495 10 H 0.006604 -0.010391 0.067156 -0.084300 11 C -0.009697 -0.005062 -0.043946 0.101162 12 H -0.000995 0.000040 -0.000466 0.002923 13 H 0.000453 -0.000599 -0.008468 0.036036 14 H -0.001340 -0.000176 -0.005332 0.020559 15 C 0.107208 0.017691 0.011338 0.000218 16 H 0.002597 0.009362 -0.007409 -0.019874 17 H -0.011045 -0.006280 -0.000831 -0.003102 18 H -0.000124 0.014504 -0.000027 0.003364 19 O 8.821162 -0.349278 0.005877 0.009254 20 O -0.349278 8.906002 -0.046897 -0.042612 21 H 0.005877 -0.046897 0.623060 0.072631 22 O 0.009254 -0.042612 0.072631 9.083892 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.022905 0.001169 -0.009125 0.004367 -0.013049 -0.010383 2 H 0.001169 -0.001240 0.004078 -0.000709 0.001130 -0.004606 3 H -0.009125 0.004078 0.001005 -0.005660 0.009282 0.004039 4 H 0.004367 -0.000709 -0.005660 0.006744 -0.013887 -0.000873 5 C -0.013049 0.001130 0.009282 -0.013887 -0.103583 0.083361 6 C -0.010383 -0.004606 0.004039 -0.000873 0.083361 -0.088153 7 H 0.007625 -0.002155 -0.005065 0.003554 -0.036615 0.020426 8 H -0.008936 -0.000566 0.004261 -0.001697 0.026658 -0.020939 9 C -0.002739 0.000668 0.000313 -0.000613 0.024897 -0.016369 10 H -0.000795 0.000019 0.000108 -0.000083 0.005265 -0.007162 11 C 0.000888 0.000022 -0.000114 0.000086 -0.005600 0.004760 12 H 0.000068 0.000036 0.000045 -0.000013 -0.000247 0.000601 13 H -0.000105 -0.000048 0.000000 0.000004 0.001603 0.000350 14 H 0.000339 0.000063 -0.000075 0.000035 -0.003055 0.000822 15 C 0.001669 0.001807 -0.003048 0.003924 0.006217 0.055161 16 H 0.004889 0.000643 -0.000664 0.001379 -0.017978 0.018483 17 H -0.004726 -0.000671 0.000686 -0.001832 0.008522 -0.012272 18 H 0.003496 -0.000280 -0.000378 0.001719 -0.011841 0.000635 19 O 0.010183 0.000566 0.000240 0.004508 0.006015 -0.021911 20 O 0.000465 -0.000095 -0.000336 0.000062 0.041402 -0.005840 21 H 0.000243 0.000018 0.000124 -0.000013 0.002314 -0.001254 22 O 0.000260 -0.000066 0.000020 0.000061 -0.002137 0.001271 7 8 9 10 11 12 1 C 0.007625 -0.008936 -0.002739 -0.000795 0.000888 0.000068 2 H -0.002155 -0.000566 0.000668 0.000019 0.000022 0.000036 3 H -0.005065 0.004261 0.000313 0.000108 -0.000114 0.000045 4 H 0.003554 -0.001697 -0.000613 -0.000083 0.000086 -0.000013 5 C -0.036615 0.026658 0.024897 0.005265 -0.005600 -0.000247 6 C 0.020426 -0.020939 -0.016369 -0.007162 0.004760 0.000601 7 H 0.037272 -0.014798 -0.010278 -0.008944 0.006690 -0.002507 8 H -0.014798 0.009877 0.003638 0.002156 -0.001104 0.000818 9 C -0.010278 0.003638 -0.001916 0.006818 -0.005619 0.002550 10 H -0.008944 0.002156 0.006818 0.007511 -0.002364 0.000934 11 C 0.006690 -0.001104 -0.005619 -0.002364 0.001526 -0.001296 12 H -0.002507 0.000818 0.002550 0.000934 -0.001296 -0.000246 13 H 0.001086 -0.000394 -0.004057 -0.000335 0.001584 0.000700 14 H -0.000888 0.000383 0.003626 0.000407 -0.001409 -0.000461 15 C 0.001963 0.004046 -0.004074 0.000136 0.000731 -0.000380 16 H 0.003795 -0.000769 -0.003641 -0.002705 0.000661 -0.000125 17 H -0.002070 0.000312 0.002046 0.000869 -0.000302 0.000030 18 H 0.001328 -0.000575 -0.000723 -0.000269 0.000232 -0.000022 19 O -0.006237 0.006493 -0.000614 0.000866 -0.000568 0.000085 20 O 0.005309 -0.009044 -0.003090 -0.001326 0.001184 -0.000064 21 H -0.002293 0.000832 0.002806 0.001750 -0.001109 0.000027 22 O 0.001034 -0.000210 0.003224 -0.002784 0.001259 -0.000337 13 14 15 16 17 18 1 C -0.000105 0.000339 0.001669 0.004889 -0.004726 0.003496 2 H -0.000048 0.000063 0.001807 0.000643 -0.000671 -0.000280 3 H 0.000000 -0.000075 -0.003048 -0.000664 0.000686 -0.000378 4 H 0.000004 0.000035 0.003924 0.001379 -0.001832 0.001719 5 C 0.001603 -0.003055 0.006217 -0.017978 0.008522 -0.011841 6 C 0.000350 0.000822 0.055161 0.018483 -0.012272 0.000635 7 H 0.001086 -0.000888 0.001963 0.003795 -0.002070 0.001328 8 H -0.000394 0.000383 0.004046 -0.000769 0.000312 -0.000575 9 C -0.004057 0.003626 -0.004074 -0.003641 0.002046 -0.000723 10 H -0.000335 0.000407 0.000136 -0.002705 0.000869 -0.000269 11 C 0.001584 -0.001409 0.000731 0.000661 -0.000302 0.000232 12 H 0.000700 -0.000461 -0.000380 -0.000125 0.000030 -0.000022 13 H -0.001463 0.000708 0.000231 0.000066 0.000020 0.000013 14 H 0.000708 -0.000426 -0.000082 0.000039 -0.000063 0.000032 15 C 0.000231 -0.000082 -0.042697 -0.012709 0.016220 -0.001318 16 H 0.000066 0.000039 -0.012709 0.003647 0.000319 0.004747 17 H 0.000020 -0.000063 0.016220 0.000319 -0.003968 -0.003358 18 H 0.000013 0.000032 -0.001318 0.004747 -0.003358 0.004028 19 O -0.000068 0.000075 -0.020850 0.006115 -0.001527 0.005434 20 O -0.000049 0.000280 -0.007991 -0.009896 0.002249 -0.003963 21 H -0.000023 -0.000008 -0.001656 -0.002195 0.000474 -0.000194 22 O 0.000383 -0.000456 -0.000539 0.000745 -0.000059 0.000070 19 20 21 22 1 C 0.010183 0.000465 0.000243 0.000260 2 H 0.000566 -0.000095 0.000018 -0.000066 3 H 0.000240 -0.000336 0.000124 0.000020 4 H 0.004508 0.000062 -0.000013 0.000061 5 C 0.006015 0.041402 0.002314 -0.002137 6 C -0.021911 -0.005840 -0.001254 0.001271 7 H -0.006237 0.005309 -0.002293 0.001034 8 H 0.006493 -0.009044 0.000832 -0.000210 9 C -0.000614 -0.003090 0.002806 0.003224 10 H 0.000866 -0.001326 0.001750 -0.002784 11 C -0.000568 0.001184 -0.001109 0.001259 12 H 0.000085 -0.000064 0.000027 -0.000337 13 H -0.000068 -0.000049 -0.000023 0.000383 14 H 0.000075 0.000280 -0.000008 -0.000456 15 C -0.020850 -0.007991 -0.001656 -0.000539 16 H 0.006115 -0.009896 -0.002195 0.000745 17 H -0.001527 0.002249 0.000474 -0.000059 18 H 0.005434 -0.003963 -0.000194 0.000070 19 O 0.503749 -0.175464 0.000729 -0.000320 20 O -0.175464 0.844424 -0.003002 0.000883 21 H 0.000729 -0.003002 -0.000103 -0.001636 22 O -0.000320 0.000883 -0.001636 0.004467 Mulliken charges and spin densities: 1 2 1 C -1.414771 0.008706 2 H 0.270749 -0.000217 3 H 0.227125 -0.000264 4 H 0.268964 0.001062 5 C 2.061498 0.008674 6 C -0.903063 0.000146 7 H 0.334331 -0.001771 8 H 0.360938 0.000442 9 C 0.907754 -0.003147 10 H 0.209730 0.000072 11 C -1.211614 0.000137 12 H 0.246974 0.000198 13 H 0.271561 0.000205 14 H 0.253334 -0.000115 15 C -1.320732 -0.003240 16 H 0.332050 -0.005154 17 H 0.325387 0.000898 18 H 0.143238 -0.001189 19 O -0.344388 0.317498 20 O -0.418317 0.676097 21 H 0.290013 -0.004168 22 O -0.890760 0.005132 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.647933 0.009287 5 C 2.061498 0.008674 6 C -0.207794 -0.001184 9 C 1.117484 -0.003075 11 C -0.439745 0.000425 15 C -0.520058 -0.008686 19 O -0.344388 0.317498 20 O -0.418317 0.676097 22 O -0.600746 0.000964 APT charges: 1 1 C -0.006637 2 H 0.010222 3 H 0.006667 4 H 0.001896 5 C 0.441434 6 C -0.039239 7 H -0.002714 8 H -0.007385 9 C 0.471483 10 H -0.080985 11 C 0.031493 12 H -0.009355 13 H -0.008482 14 H -0.009751 15 C -0.043354 16 H 0.022070 17 H 0.020489 18 H 0.003422 19 O -0.288093 20 O -0.180590 21 H 0.337809 22 O -0.670398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012148 5 C 0.441434 6 C -0.049338 9 C 0.390498 11 C 0.003904 15 C 0.002626 19 O -0.288093 20 O -0.180590 22 O -0.332589 Electronic spatial extent (au): = 1350.1028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5087 Y= -3.6763 Z= 0.8935 Tot= 4.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9187 YY= -59.0623 ZZ= -55.0541 XY= 0.6343 XZ= 1.5512 YZ= 1.0962 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2404 YY= -1.3839 ZZ= 2.6243 XY= 0.6343 XZ= 1.5512 YZ= 1.0962 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.0221 YYY= 4.8147 ZZZ= -3.6417 XYY= 3.5886 XXY= -8.0967 XXZ= 2.3395 XZZ= 2.0304 YZZ= 3.3711 YYZ= 2.0203 XYZ= 2.7178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1042.0556 YYYY= -451.0656 ZZZZ= -246.0474 XXXY= 11.7178 XXXZ= -2.2477 YYYX= -0.5108 YYYZ= -2.7010 ZZZX= -4.4068 ZZZY= -2.7750 XXYY= -270.8275 XXZZ= -217.0189 YYZZ= -118.6335 XXYZ= 1.3596 YYXZ= 0.5260 ZZXY= 0.1599 N-N= 5.122570877308D+02 E-N=-2.104386245810D+03 KE= 4.593311162538D+02 Exact polarizability: 96.060 -2.270 90.306 0.368 0.555 79.195 Approx polarizability: 92.886 -2.841 100.739 -1.216 -0.463 88.486 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00110 -1.24003 -0.44248 -0.41363 2 H(1) -0.00046 -2.05877 -0.73462 -0.68673 3 H(1) -0.00007 -0.32070 -0.11443 -0.10697 4 H(1) -0.00006 -0.27900 -0.09955 -0.09306 5 C(13) -0.00948 -10.66001 -3.80376 -3.55580 6 C(13) 0.00809 9.09466 3.24520 3.03365 7 H(1) -0.00018 -0.78263 -0.27926 -0.26106 8 H(1) -0.00032 -1.43646 -0.51256 -0.47915 9 C(13) -0.00021 -0.23288 -0.08310 -0.07768 10 H(1) 0.00010 0.45193 0.16126 0.15075 11 C(13) 0.00017 0.19367 0.06910 0.06460 12 H(1) 0.00003 0.15215 0.05429 0.05075 13 H(1) 0.00013 0.56065 0.20005 0.18701 14 H(1) -0.00001 -0.02489 -0.00888 -0.00830 15 C(13) 0.00356 3.99817 1.42665 1.33365 16 H(1) -0.00019 -0.84279 -0.30073 -0.28113 17 H(1) -0.00030 -1.33304 -0.47566 -0.44465 18 H(1) -0.00025 -1.12377 -0.40099 -0.37485 19 O(17) 0.04236 -25.67716 -9.16225 -8.56498 20 O(17) 0.04130 -25.03686 -8.93378 -8.35140 21 H(1) -0.00016 -0.69595 -0.24833 -0.23214 22 O(17) -0.00006 0.03442 0.01228 0.01148 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.004204 0.009214 -0.005011 2 Atom -0.002418 0.004652 -0.002234 3 Atom -0.003980 0.007147 -0.003167 4 Atom -0.000262 0.005065 -0.004803 5 Atom -0.006400 0.010068 -0.003668 6 Atom 0.008393 0.003100 -0.011493 7 Atom -0.001098 0.004448 -0.003350 8 Atom 0.001512 0.002212 -0.003724 9 Atom 0.004147 -0.000495 -0.003651 10 Atom 0.001147 -0.000508 -0.000639 11 Atom 0.002225 -0.000483 -0.001741 12 Atom 0.000712 0.000304 -0.001015 13 Atom 0.001508 -0.000571 -0.000938 14 Atom 0.001696 -0.000484 -0.001212 15 Atom -0.014725 -0.006694 0.021419 16 Atom -0.006473 -0.002609 0.009082 17 Atom -0.003465 0.002219 0.001246 18 Atom -0.003349 -0.002060 0.005409 19 Atom 0.035884 -0.792846 0.756961 20 Atom 0.037620 -1.371602 1.333983 21 Atom 0.025413 -0.015132 -0.010281 22 Atom 0.011980 -0.014018 0.002038 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002748 0.001335 -0.000607 2 Atom -0.000969 0.000284 -0.001047 3 Atom -0.002564 -0.000748 0.003816 4 Atom -0.006936 0.000870 -0.001039 5 Atom 0.005144 -0.002326 -0.007787 6 Atom 0.015726 0.004313 0.002143 7 Atom 0.003396 -0.000040 -0.000271 8 Atom 0.008138 0.004620 0.004722 9 Atom 0.003826 -0.001980 -0.001531 10 Atom 0.002683 -0.002675 -0.001880 11 Atom 0.001711 -0.000216 -0.000086 12 Atom 0.001473 -0.000215 -0.000184 13 Atom 0.000984 -0.000423 -0.000109 14 Atom 0.001589 0.000638 0.000336 15 Atom -0.000731 -0.006899 -0.002734 16 Atom 0.000806 -0.005054 -0.007730 17 Atom 0.001269 -0.001239 -0.004414 18 Atom -0.002182 0.004431 -0.005947 19 Atom 0.285064 1.224911 0.303889 20 Atom 0.400332 2.024949 0.514339 21 Atom 0.004518 -0.014045 -0.001144 22 Atom 0.000943 -0.021990 -0.002241 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0061 -0.819 -0.292 -0.273 -0.6546 -0.0877 0.7509 1 C(13) Bbb -0.0037 -0.497 -0.177 -0.166 0.7297 0.1862 0.6579 Bcc 0.0098 1.316 0.469 0.439 -0.1975 0.9786 -0.0579 Baa -0.0026 -1.404 -0.501 -0.468 0.8620 0.0421 -0.5051 2 H(1) Bbb -0.0023 -1.234 -0.440 -0.412 0.4886 0.1958 0.8502 Bcc 0.0049 2.638 0.941 0.880 -0.1347 0.9797 -0.1482 Baa -0.0046 -2.445 -0.873 -0.816 0.8487 0.3220 -0.4195 3 H(1) Bbb -0.0044 -2.333 -0.833 -0.778 0.4887 -0.1744 0.8549 Bcc 0.0090 4.779 1.705 1.594 -0.2021 0.9306 0.3053 Baa -0.0051 -2.729 -0.974 -0.910 0.7105 0.4270 -0.5593 4 H(1) Bbb -0.0048 -2.582 -0.921 -0.861 0.4199 0.3805 0.8239 Bcc 0.0100 5.311 1.895 1.772 -0.5646 0.8203 -0.0911 Baa -0.0079 -1.058 -0.378 -0.353 0.9671 -0.2295 0.1097 5 C(13) Bbb -0.0072 -0.964 -0.344 -0.322 -0.0053 0.4128 0.9108 Bcc 0.0151 2.022 0.721 0.674 0.2543 0.8814 -0.3979 Baa -0.0127 -1.700 -0.606 -0.567 -0.3643 0.2411 0.8995 6 C(13) Bbb -0.0097 -1.298 -0.463 -0.433 -0.5390 0.7331 -0.4148 Bcc 0.0223 2.998 1.070 1.000 0.7594 0.6360 0.1371 Baa -0.0034 -1.797 -0.641 -0.599 -0.0972 0.0766 0.9923 7 H(1) Bbb -0.0027 -1.441 -0.514 -0.480 0.8984 -0.4223 0.1205 Bcc 0.0061 3.237 1.155 1.080 0.4283 0.9032 -0.0278 Baa -0.0064 -3.424 -1.222 -1.142 -0.5469 0.0588 0.8351 8 H(1) Bbb -0.0063 -3.336 -1.190 -1.113 -0.5366 0.7411 -0.4036 Bcc 0.0127 6.760 2.412 2.255 0.6426 0.6689 0.3738 Baa -0.0043 -0.578 -0.206 -0.193 0.0915 0.2906 0.9525 9 C(13) Bbb -0.0026 -0.345 -0.123 -0.115 -0.5286 0.8248 -0.2008 Bcc 0.0069 0.924 0.330 0.308 0.8439 0.4851 -0.2291 Baa -0.0026 -1.375 -0.491 -0.459 0.6750 -0.2419 0.6970 10 H(1) Bbb -0.0024 -1.302 -0.464 -0.434 -0.2345 0.8254 0.5135 Bcc 0.0050 2.677 0.955 0.893 0.6996 0.5101 -0.5004 Baa -0.0018 -0.235 -0.084 -0.078 0.0597 -0.0127 0.9981 11 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.4335 0.9004 0.0374 Bcc 0.0031 0.411 0.147 0.137 0.8992 0.4349 -0.0482 Baa -0.0010 -0.556 -0.198 -0.185 0.0955 0.0315 0.9949 12 H(1) Bbb -0.0010 -0.522 -0.186 -0.174 -0.6535 0.7559 0.0388 Bcc 0.0020 1.078 0.385 0.360 0.7509 0.6539 -0.0928 Baa -0.0010 -0.555 -0.198 -0.185 0.3224 -0.4862 0.8122 13 H(1) Bbb -0.0009 -0.493 -0.176 -0.165 -0.2232 0.7948 0.5644 Bcc 0.0020 1.048 0.374 0.350 0.9199 0.3632 -0.1477 Baa -0.0013 -0.718 -0.256 -0.240 -0.1622 -0.0841 0.9832 14 H(1) Bbb -0.0013 -0.705 -0.251 -0.235 -0.4658 0.8849 -0.0012 Bcc 0.0027 1.423 0.508 0.475 0.8699 0.4582 0.1827 Baa -0.0162 -2.168 -0.774 -0.723 0.9735 0.1296 0.1882 15 C(13) Bbb -0.0068 -0.907 -0.324 -0.302 -0.1433 0.9878 0.0608 Bcc 0.0229 3.075 1.097 1.026 -0.1780 -0.0861 0.9803 Baa -0.0086 -4.613 -1.646 -1.539 0.8062 0.4225 0.4141 16 H(1) Bbb -0.0054 -2.907 -1.037 -0.970 -0.5441 0.8043 0.2387 Bcc 0.0141 7.520 2.683 2.508 -0.2322 -0.4177 0.8784 Baa -0.0038 -2.020 -0.721 -0.674 0.9822 -0.0842 0.1680 17 H(1) Bbb -0.0027 -1.442 -0.515 -0.481 -0.0676 0.6757 0.7341 Bcc 0.0065 3.462 1.235 1.155 0.1753 0.7323 -0.6580 Baa -0.0055 -2.924 -1.043 -0.975 -0.4843 0.6698 0.5629 18 H(1) Bbb -0.0050 -2.657 -0.948 -0.886 0.8076 0.5897 -0.0068 Bcc 0.0105 5.581 1.991 1.862 0.3365 -0.4513 0.8265 Baa -0.9172 66.367 23.682 22.138 0.6830 -0.6192 -0.3874 19 O(17) Bbb -0.8238 59.609 21.270 19.883 0.4258 0.7685 -0.4777 Bcc 1.7410 -125.977 -44.952 -42.021 0.5934 0.1613 0.7885 Baa -1.4806 107.132 38.227 35.735 -0.4377 0.8860 0.1530 20 O(17) Bbb -1.4305 103.510 36.935 34.527 0.6841 0.4386 -0.5827 Bcc 2.9111 -210.642 -75.162 -70.263 0.5834 0.1504 0.7981 Baa -0.0158 -8.446 -3.014 -2.817 -0.2456 0.8618 -0.4438 21 H(1) Bbb -0.0149 -7.959 -2.840 -2.655 0.2352 0.4971 0.8352 Bcc 0.0307 16.405 5.854 5.472 0.9404 0.1007 -0.3247 Baa -0.0162 1.171 0.418 0.391 0.5264 0.4894 0.6953 22 O(17) Bbb -0.0135 0.975 0.348 0.325 -0.3396 0.8707 -0.3557 Bcc 0.0297 -2.146 -0.766 -0.716 0.7795 0.0489 -0.6245 --------------------------------------------------------------------------------- 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 --- -13.1997 -7.8716 0.0008 0.0014 0.0016 6.1735 Low frequencies --- 38.3054 105.8896 157.1411 Diagonal vibrational polarizability: 9.6148134 6.7027362 53.7990355 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 -- 38.1118 105.8868 157.1395 Red. masses -- 4.9956 4.1078 3.7099 Frc consts -- 0.0043 0.0271 0.0540 IR Inten -- 2.4594 0.4719 3.1216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.11 0.04 0.04 0.04 -0.05 -0.04 0.09 2 1 0.06 0.00 -0.13 0.13 0.05 0.11 -0.19 -0.02 0.08 3 1 -0.06 0.07 -0.11 0.02 -0.05 0.05 0.09 -0.06 0.08 4 1 0.01 0.05 -0.16 0.02 0.13 -0.01 -0.05 -0.11 0.22 5 6 0.00 -0.02 0.00 -0.03 -0.01 -0.01 -0.04 0.03 -0.07 6 6 -0.01 -0.06 0.07 -0.02 -0.17 0.08 -0.02 0.07 -0.16 7 1 -0.02 -0.05 0.25 0.01 -0.17 0.28 -0.01 0.07 -0.37 8 1 -0.02 -0.23 0.02 -0.04 -0.36 0.03 -0.03 0.28 -0.11 9 6 0.00 0.09 -0.02 -0.02 -0.07 0.01 0.01 -0.05 -0.03 10 1 0.03 0.35 0.03 -0.12 -0.13 0.00 0.14 -0.07 -0.05 11 6 0.00 -0.05 0.17 -0.05 0.10 -0.13 -0.01 -0.12 0.13 12 1 0.03 -0.01 0.42 -0.17 0.08 -0.24 0.10 -0.12 0.10 13 1 0.00 0.05 0.09 -0.04 0.13 -0.14 0.03 -0.20 0.28 14 1 -0.03 -0.31 0.14 0.04 0.22 -0.12 -0.19 -0.10 0.15 15 6 0.07 -0.09 0.00 0.02 0.14 -0.03 -0.15 0.11 -0.07 16 1 0.12 -0.08 0.06 -0.08 0.07 -0.06 -0.15 0.14 -0.15 17 1 0.06 -0.10 -0.03 0.18 0.12 0.05 -0.20 0.15 -0.04 18 1 0.09 -0.13 -0.04 0.01 0.31 -0.10 -0.16 0.11 -0.01 19 8 -0.07 0.02 0.01 -0.19 -0.03 -0.19 0.04 -0.01 -0.08 20 8 0.06 0.03 0.25 0.09 0.04 0.18 0.24 0.05 0.12 21 1 -0.07 0.10 -0.11 0.16 -0.09 0.21 -0.08 0.00 0.08 22 8 -0.04 0.04 -0.37 0.13 -0.05 0.05 -0.05 -0.05 0.03 4 5 6 A A A Frequencies -- 194.5899 239.7967 244.7229 Red. masses -- 3.0323 1.0217 1.1062 Frc consts -- 0.0676 0.0346 0.0390 IR Inten -- 0.5835 0.0463 0.3732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 2 1 -0.13 -0.02 0.09 0.28 0.12 0.36 -0.13 -0.06 -0.13 3 1 -0.31 -0.18 0.00 -0.30 -0.35 0.08 0.13 0.12 -0.02 4 1 -0.06 -0.15 -0.23 0.02 0.21 -0.38 -0.01 -0.12 0.17 5 6 0.02 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.01 6 6 -0.01 0.09 0.09 0.01 0.00 -0.01 0.01 0.00 0.01 7 1 -0.02 0.09 0.07 0.02 0.00 0.01 0.00 0.00 0.03 8 1 0.00 0.09 0.09 0.01 -0.02 -0.01 0.02 -0.02 0.00 9 6 -0.07 0.03 0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 10 1 -0.14 0.03 0.04 0.02 0.00 -0.01 0.00 0.03 -0.01 11 6 0.06 -0.10 -0.15 0.00 0.01 0.00 -0.01 0.02 0.01 12 1 0.12 -0.09 -0.10 0.09 -0.04 -0.22 0.19 -0.07 -0.45 13 1 -0.07 -0.15 -0.34 0.02 -0.16 0.19 0.02 -0.33 0.37 14 1 0.25 -0.16 -0.18 -0.12 0.22 0.05 -0.25 0.46 0.10 15 6 0.18 0.08 0.01 -0.01 -0.01 0.00 0.05 0.01 0.01 16 1 0.22 0.10 0.03 0.17 0.13 -0.05 -0.05 -0.07 0.04 17 1 0.22 0.11 0.09 -0.25 0.08 -0.01 0.21 -0.04 0.03 18 1 0.21 0.08 -0.11 0.01 -0.25 0.05 0.04 0.17 -0.06 19 8 0.03 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 20 8 0.09 -0.01 0.05 -0.01 0.01 0.01 -0.02 -0.02 0.01 21 1 -0.21 0.08 0.08 0.00 0.00 0.01 -0.04 0.02 0.01 22 8 -0.17 0.02 0.04 0.00 0.00 -0.01 -0.03 0.01 -0.04 7 8 9 A A A Frequencies -- 274.5259 282.6871 306.9352 Red. masses -- 3.1578 1.2753 3.4265 Frc consts -- 0.1402 0.0600 0.1902 IR Inten -- 4.8149 0.5503 1.4192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.11 -0.02 0.01 -0.01 0.24 0.09 0.07 2 1 -0.09 -0.01 -0.34 0.15 0.07 0.19 0.46 0.08 0.12 3 1 -0.02 0.37 -0.15 -0.22 -0.17 0.03 0.36 0.01 0.07 4 1 -0.05 0.03 -0.01 0.00 0.14 -0.26 0.16 0.37 0.11 5 6 -0.03 0.04 0.05 -0.02 0.01 0.01 0.04 -0.03 -0.02 6 6 -0.04 -0.08 0.13 -0.02 -0.01 -0.02 -0.01 0.02 0.01 7 1 0.05 -0.08 0.31 0.01 -0.01 -0.05 -0.06 0.02 0.07 8 1 -0.09 -0.26 0.08 0.00 0.02 -0.01 -0.01 -0.03 0.00 9 6 -0.07 -0.06 0.05 -0.03 -0.03 -0.02 -0.07 0.05 0.01 10 1 -0.15 -0.03 0.07 -0.02 -0.04 -0.02 -0.07 0.05 0.01 11 6 -0.06 -0.04 -0.03 -0.06 0.01 0.02 -0.08 0.05 0.00 12 1 -0.02 -0.07 -0.19 -0.12 0.01 0.06 -0.13 0.06 0.04 13 1 -0.08 -0.15 0.04 -0.03 0.07 0.02 -0.07 0.11 -0.03 14 1 -0.07 0.12 0.00 -0.08 -0.02 0.01 -0.06 0.02 0.00 15 6 -0.06 -0.04 0.06 0.01 -0.01 0.01 0.01 -0.12 -0.01 16 1 0.11 0.09 0.04 -0.33 -0.29 0.13 -0.04 -0.18 0.06 17 1 -0.32 0.03 0.00 0.48 -0.21 0.00 0.03 -0.19 -0.12 18 1 -0.04 -0.30 0.16 -0.03 0.46 -0.10 -0.01 -0.11 0.04 19 8 0.07 0.01 0.04 0.05 0.01 0.06 0.01 -0.07 -0.09 20 8 0.20 0.13 -0.13 0.05 0.03 -0.03 0.10 -0.04 -0.03 21 1 0.02 -0.08 -0.06 0.02 -0.05 -0.06 -0.27 0.15 0.12 22 8 0.01 -0.06 -0.01 0.01 -0.03 -0.02 -0.22 0.05 0.05 10 11 12 A A A Frequencies -- 321.3710 360.5505 412.9187 Red. masses -- 2.3630 2.7107 2.2774 Frc consts -- 0.1438 0.2076 0.2288 IR Inten -- 0.7170 3.1093 1.4537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.06 -0.02 0.16 0.01 0.12 -0.05 2 1 0.04 0.03 0.07 -0.22 0.06 0.24 0.22 0.01 -0.17 3 1 -0.10 -0.06 0.01 0.08 -0.14 0.17 -0.10 0.28 -0.06 4 1 -0.03 0.06 -0.09 -0.06 -0.10 0.29 -0.01 0.27 -0.15 5 6 -0.03 0.00 0.00 -0.03 0.06 0.02 -0.05 -0.04 0.12 6 6 0.00 0.02 0.05 -0.01 0.03 -0.04 -0.02 0.09 -0.05 7 1 -0.04 0.02 0.15 0.02 0.03 -0.18 -0.07 0.08 -0.49 8 1 -0.04 -0.07 0.03 0.02 0.16 -0.01 0.09 0.51 0.06 9 6 0.05 0.09 0.05 0.00 -0.04 -0.02 -0.01 -0.01 -0.01 10 1 0.03 0.11 0.05 0.02 -0.05 -0.03 0.00 -0.01 -0.01 11 6 0.18 -0.08 -0.02 -0.02 -0.01 0.00 0.00 -0.02 0.00 12 1 0.43 -0.09 -0.09 -0.05 -0.01 0.02 0.05 -0.03 -0.01 13 1 0.05 -0.33 -0.04 0.00 0.02 0.01 -0.02 -0.06 0.01 14 1 0.21 -0.05 -0.02 -0.04 -0.03 0.00 -0.01 -0.03 0.00 15 6 -0.14 -0.10 0.02 0.14 -0.17 0.04 0.04 0.03 0.13 16 1 -0.39 -0.31 0.11 0.28 -0.18 0.34 0.10 0.09 0.12 17 1 0.08 -0.27 -0.13 0.11 -0.26 -0.12 0.04 0.09 0.22 18 1 -0.21 0.15 0.10 0.20 -0.39 -0.06 0.07 0.01 0.04 19 8 -0.08 -0.03 -0.07 -0.10 0.06 -0.08 -0.10 -0.13 -0.02 20 8 0.02 0.02 -0.03 0.02 0.14 -0.06 0.04 -0.07 -0.02 21 1 0.03 0.10 0.03 0.05 -0.03 0.09 0.08 -0.04 0.03 22 8 0.04 0.09 0.03 0.04 -0.04 -0.03 0.06 0.00 -0.04 13 14 15 A A A Frequencies -- 454.0681 484.6066 525.0487 Red. masses -- 2.5130 2.4525 3.2063 Frc consts -- 0.3053 0.3393 0.5208 IR Inten -- 14.7348 0.4381 1.9018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.05 0.00 0.03 0.01 -0.02 -0.02 2 1 -0.12 -0.04 -0.07 0.05 0.03 0.09 -0.11 0.01 -0.02 3 1 -0.21 0.02 -0.04 0.16 -0.09 0.03 -0.11 0.00 -0.01 4 1 0.03 -0.20 -0.17 0.01 0.07 0.11 0.08 -0.20 -0.11 5 6 0.08 0.03 0.05 0.00 0.00 -0.07 0.16 0.11 0.02 6 6 0.12 0.02 0.03 -0.09 0.08 0.09 0.07 0.11 0.09 7 1 0.13 0.02 -0.10 -0.04 0.06 -0.29 0.15 0.10 0.08 8 1 0.12 0.15 0.06 -0.31 0.45 0.20 0.09 0.09 0.08 9 6 0.11 -0.07 0.05 -0.06 -0.03 0.23 -0.11 0.00 -0.05 10 1 0.11 -0.03 0.05 -0.15 0.09 0.26 -0.23 -0.03 -0.04 11 6 0.05 0.14 0.02 0.02 0.02 -0.02 -0.17 -0.09 -0.01 12 1 -0.25 0.12 -0.06 -0.05 -0.02 -0.21 -0.06 -0.08 0.08 13 1 0.17 0.36 0.02 -0.10 -0.04 -0.18 -0.15 -0.14 0.08 14 1 0.13 0.27 0.04 0.30 0.20 -0.02 -0.33 -0.19 -0.01 15 6 -0.08 -0.01 0.08 -0.02 -0.01 -0.10 -0.03 -0.01 0.07 16 1 -0.20 -0.08 0.06 -0.05 -0.03 -0.11 -0.18 -0.13 0.11 17 1 -0.10 -0.07 -0.04 -0.03 -0.03 -0.14 -0.15 -0.14 -0.22 18 1 -0.14 0.05 0.27 -0.04 0.00 -0.06 -0.11 -0.05 0.39 19 8 -0.03 0.01 -0.08 0.05 0.03 0.00 0.06 0.03 -0.16 20 8 -0.01 0.01 -0.02 -0.02 -0.03 0.02 -0.05 -0.09 0.06 21 1 -0.22 0.10 0.32 0.09 -0.13 -0.08 0.19 -0.17 -0.18 22 8 -0.11 -0.11 -0.06 0.06 -0.07 -0.10 0.10 0.04 0.01 16 17 18 A A A Frequencies -- 545.9559 567.1284 765.1752 Red. masses -- 1.1755 2.9336 4.6887 Frc consts -- 0.2064 0.5559 1.6174 IR Inten -- 62.0498 15.1972 3.0480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.15 0.20 0.07 -0.01 -0.02 0.00 2 1 -0.02 0.04 0.02 -0.15 0.22 0.09 0.17 -0.12 -0.11 3 1 -0.01 0.03 0.01 -0.10 0.18 0.07 -0.03 0.10 -0.01 4 1 -0.03 0.05 0.02 -0.16 0.23 0.10 -0.03 0.09 -0.05 5 6 -0.01 0.04 -0.02 -0.07 0.17 -0.05 -0.06 -0.09 0.03 6 6 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.18 -0.16 -0.16 7 1 0.02 0.00 0.08 0.12 0.01 0.27 -0.22 -0.16 -0.14 8 1 -0.04 -0.06 -0.02 -0.07 -0.26 -0.09 -0.23 -0.14 -0.15 9 6 -0.02 0.01 -0.01 0.06 -0.03 -0.01 -0.02 0.01 0.04 10 1 -0.03 0.00 -0.01 0.14 -0.04 -0.02 0.15 0.05 0.03 11 6 -0.01 -0.02 0.00 0.06 0.04 0.01 0.05 0.03 0.03 12 1 0.05 -0.01 0.04 -0.06 0.04 -0.02 0.13 0.01 -0.07 13 1 -0.03 -0.05 0.00 0.11 0.14 0.00 -0.11 -0.09 -0.15 14 1 -0.03 -0.08 -0.01 0.10 0.10 0.01 0.28 0.07 0.01 15 6 0.00 0.01 -0.02 0.02 -0.01 -0.03 0.00 0.02 0.25 16 1 0.02 0.00 0.05 0.10 -0.06 0.24 0.07 0.03 0.35 17 1 0.01 -0.01 -0.04 0.04 -0.13 -0.21 0.08 0.02 0.33 18 1 0.01 -0.01 -0.04 0.06 -0.16 -0.11 0.04 -0.02 0.14 19 8 0.05 -0.01 0.01 0.07 -0.08 -0.03 0.21 0.18 -0.20 20 8 -0.01 -0.04 -0.02 0.00 -0.17 0.05 -0.05 -0.03 0.04 21 1 0.01 0.06 0.97 -0.03 -0.05 -0.46 0.00 -0.02 0.00 22 8 0.03 0.00 -0.03 -0.02 -0.05 0.01 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 827.7922 845.0143 915.7984 Red. masses -- 2.8748 2.4245 1.7589 Frc consts -- 1.1606 1.0200 0.8691 IR Inten -- 4.5510 1.2107 4.5037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.06 0.08 0.04 -0.09 -0.04 0.03 0.01 -0.02 2 1 0.17 -0.09 -0.08 0.26 -0.15 -0.05 -0.09 0.07 0.05 3 1 -0.11 0.28 0.05 0.23 -0.08 -0.05 0.01 -0.07 0.00 4 1 -0.21 0.34 0.08 -0.06 0.18 0.08 0.06 -0.11 -0.01 5 6 -0.06 -0.19 0.10 -0.08 -0.03 -0.01 0.02 0.04 -0.01 6 6 0.09 -0.01 0.15 -0.07 0.25 0.05 -0.10 -0.09 0.06 7 1 -0.04 -0.01 -0.17 -0.10 0.26 0.55 -0.14 -0.09 -0.25 8 1 0.29 0.23 0.20 -0.12 -0.24 -0.08 -0.14 0.22 0.14 9 6 0.02 0.00 -0.06 0.01 0.02 -0.07 -0.06 0.01 -0.08 10 1 -0.15 -0.02 -0.04 0.00 -0.16 -0.09 -0.32 -0.09 -0.07 11 6 0.01 0.00 -0.02 0.05 0.02 -0.02 0.12 0.10 -0.03 12 1 0.00 0.03 0.10 0.02 0.04 0.10 0.40 0.16 0.30 13 1 0.16 0.07 0.17 0.20 0.11 0.15 0.24 0.01 0.26 14 1 -0.24 -0.08 -0.01 -0.15 -0.03 0.00 -0.28 -0.18 -0.02 15 6 -0.01 -0.07 -0.14 -0.02 -0.01 0.06 0.03 0.03 0.00 16 1 -0.03 -0.01 -0.34 0.05 0.05 0.05 -0.05 -0.05 0.06 17 1 0.00 0.04 0.06 0.05 0.05 0.21 -0.06 -0.04 -0.19 18 1 -0.01 0.04 -0.21 0.01 0.03 -0.10 -0.01 -0.03 0.19 19 8 0.09 0.10 -0.09 0.01 0.02 -0.03 0.00 -0.01 0.02 20 8 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.02 0.04 0.02 0.02 -0.12 0.02 -0.03 -0.04 -0.03 22 8 -0.01 0.01 0.01 0.03 -0.14 -0.01 -0.02 -0.06 0.01 22 23 24 A A A Frequencies -- 954.2364 970.2599 1009.0283 Red. masses -- 1.4121 1.8610 1.7040 Frc consts -- 0.7576 1.0322 1.0222 IR Inten -- 0.8506 6.3504 3.2321 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.06 -0.01 0.05 0.05 -0.01 -0.04 -0.07 2 1 0.25 -0.31 -0.28 -0.08 0.03 -0.02 0.04 0.03 0.08 3 1 -0.24 0.32 0.03 -0.20 0.14 0.05 0.26 -0.21 -0.07 4 1 0.11 -0.05 -0.25 0.04 -0.07 -0.07 -0.09 0.10 0.14 5 6 -0.03 0.03 0.07 0.07 -0.04 0.05 -0.08 0.03 -0.05 6 6 0.00 0.00 -0.01 0.01 0.04 -0.08 0.15 -0.03 0.03 7 1 0.02 0.00 0.01 -0.03 0.04 0.14 0.33 -0.05 -0.13 8 1 0.05 -0.01 -0.01 0.18 -0.16 -0.14 0.19 0.07 0.05 9 6 -0.01 0.01 0.00 -0.08 0.08 0.01 -0.04 0.02 0.03 10 1 0.03 0.00 -0.01 0.08 -0.04 -0.02 -0.13 0.01 0.04 11 6 0.00 0.01 0.01 -0.03 0.11 0.05 -0.03 0.08 0.00 12 1 0.05 0.01 0.00 0.47 0.11 0.06 0.36 0.10 0.12 13 1 -0.05 -0.03 -0.03 -0.38 -0.30 -0.20 -0.21 -0.21 -0.05 14 1 0.05 0.00 0.00 0.25 -0.09 -0.01 0.00 -0.16 -0.03 15 6 -0.04 0.08 -0.08 0.04 -0.05 -0.05 -0.08 0.01 0.05 16 1 0.07 -0.04 0.41 -0.08 -0.02 -0.33 0.16 0.08 0.30 17 1 0.06 -0.16 -0.41 -0.06 0.05 0.03 0.14 0.00 0.19 18 1 0.05 -0.23 -0.22 -0.03 0.10 0.11 0.05 -0.07 -0.36 19 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 20 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 -0.02 -0.01 -0.01 -0.10 -0.02 -0.03 0.01 -0.04 22 8 0.00 -0.01 0.00 0.01 -0.12 0.00 -0.01 -0.03 0.00 25 26 27 A A A Frequencies -- 1031.3704 1085.0564 1103.8224 Red. masses -- 1.2879 2.2552 1.7029 Frc consts -- 0.8071 1.5644 1.2225 IR Inten -- 0.3758 27.1098 7.3385 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.03 0.03 0.04 -0.03 -0.05 -0.04 0.07 2 1 -0.29 0.12 -0.01 -0.18 0.15 0.09 0.21 -0.19 -0.14 3 1 -0.31 0.05 0.07 0.01 -0.15 0.00 -0.09 0.26 0.03 4 1 0.26 -0.40 -0.20 0.06 -0.13 0.03 -0.07 0.18 -0.08 5 6 0.01 0.00 0.01 -0.02 -0.04 0.00 0.04 0.02 -0.06 6 6 -0.01 0.01 0.00 -0.05 -0.02 0.08 0.03 -0.01 -0.07 7 1 -0.02 0.01 0.04 -0.45 0.01 -0.04 0.15 -0.01 0.05 8 1 -0.15 -0.01 0.00 0.04 0.17 0.13 -0.43 -0.05 -0.05 9 6 -0.01 0.00 0.02 0.20 0.13 -0.02 0.10 0.00 0.13 10 1 -0.10 -0.01 0.03 0.35 0.12 -0.03 -0.12 -0.04 0.14 11 6 0.02 -0.01 -0.03 -0.13 -0.02 -0.05 -0.05 0.03 -0.11 12 1 -0.03 0.01 0.05 -0.02 -0.03 -0.06 0.12 0.07 0.19 13 1 0.11 0.05 0.09 -0.24 -0.17 -0.11 0.01 -0.13 0.14 14 1 -0.13 -0.03 -0.01 -0.15 -0.15 -0.07 -0.43 -0.27 -0.10 15 6 -0.08 -0.06 0.00 -0.02 0.05 0.00 0.03 -0.02 0.03 16 1 0.17 0.11 -0.01 0.01 -0.02 0.21 -0.02 0.01 -0.12 17 1 0.15 0.07 0.37 0.02 -0.06 -0.15 -0.02 0.03 0.09 18 1 0.04 0.01 -0.47 0.01 -0.09 -0.01 -0.01 0.07 0.12 19 8 0.01 0.01 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 21 1 0.01 -0.01 -0.01 -0.20 0.33 -0.04 -0.11 0.23 -0.06 22 8 0.00 0.00 0.00 0.02 -0.10 0.02 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1161.3274 1194.9490 1245.7539 Red. masses -- 2.2016 2.5508 2.5237 Frc consts -- 1.7494 2.1459 2.3076 IR Inten -- 7.5797 55.4904 23.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.04 -0.04 0.05 -0.06 0.04 0.03 2 1 0.20 -0.17 -0.10 0.17 -0.16 -0.11 -0.08 0.06 0.05 3 1 0.02 0.12 0.00 -0.03 0.22 0.01 -0.12 0.19 0.02 4 1 0.01 0.05 -0.09 -0.07 0.18 -0.09 -0.13 0.23 0.06 5 6 0.01 0.16 0.00 0.07 0.08 -0.12 0.20 -0.16 -0.14 6 6 -0.09 -0.01 0.11 0.04 -0.08 0.01 0.04 0.04 0.05 7 1 0.18 -0.04 -0.09 -0.08 -0.06 -0.18 -0.34 0.07 0.06 8 1 -0.25 0.20 0.18 -0.02 0.11 0.05 -0.44 0.03 0.07 9 6 0.08 -0.10 -0.15 -0.06 0.23 -0.06 0.00 -0.08 -0.08 10 1 0.27 -0.05 -0.16 -0.16 0.52 0.02 -0.04 -0.16 -0.10 11 6 -0.04 0.04 0.06 0.03 -0.08 0.02 -0.01 0.03 0.05 12 1 0.19 0.01 -0.11 -0.31 -0.10 -0.12 0.12 0.01 -0.07 13 1 -0.25 -0.12 -0.17 0.13 0.21 -0.05 -0.13 -0.06 -0.08 14 1 0.28 -0.03 0.01 0.02 0.23 0.06 0.20 0.00 0.02 15 6 -0.01 -0.10 -0.01 -0.02 -0.04 0.04 -0.07 0.07 0.04 16 1 0.05 0.07 -0.30 0.09 0.07 -0.02 0.11 0.05 0.37 17 1 -0.01 0.10 0.30 0.04 0.06 0.23 0.20 -0.08 -0.02 18 1 -0.02 0.17 -0.11 -0.01 0.10 -0.08 0.03 -0.20 -0.12 19 8 0.01 -0.01 -0.01 0.00 -0.04 0.01 -0.01 -0.05 0.02 20 8 -0.01 0.00 0.01 -0.01 0.03 0.01 -0.02 0.06 0.00 21 1 -0.08 0.19 -0.03 0.02 -0.14 0.03 0.07 -0.14 0.01 22 8 0.00 0.04 0.01 0.02 -0.12 0.05 -0.01 0.04 -0.01 31 32 33 A A A Frequencies -- 1266.3760 1288.0597 1309.3940 Red. masses -- 2.6422 2.2103 2.7163 Frc consts -- 2.4965 2.1606 2.7439 IR Inten -- 12.1862 3.7509 4.0449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.08 -0.03 0.00 -0.04 -0.02 -0.03 0.05 2 1 0.21 0.05 0.20 0.06 0.04 0.10 0.06 -0.12 -0.10 3 1 0.35 -0.09 -0.10 0.09 -0.08 -0.03 0.00 0.14 0.02 4 1 -0.19 0.19 0.22 -0.06 0.00 0.13 -0.01 0.10 -0.13 5 6 0.22 0.11 0.20 0.06 -0.04 0.12 0.04 0.06 -0.13 6 6 -0.09 -0.04 -0.06 0.01 0.00 -0.04 -0.01 -0.02 0.04 7 1 -0.35 -0.02 0.04 0.37 -0.02 0.01 -0.51 0.02 -0.05 8 1 0.20 -0.01 -0.07 -0.69 0.01 0.00 0.50 -0.01 0.01 9 6 -0.01 0.01 0.07 0.01 0.03 -0.07 -0.02 -0.01 0.05 10 1 0.13 -0.11 0.03 -0.25 0.33 0.02 0.25 -0.36 -0.05 11 6 0.02 0.00 -0.04 0.00 -0.01 0.03 0.01 0.01 -0.02 12 1 -0.04 0.02 0.08 0.00 -0.03 -0.08 -0.02 0.02 0.07 13 1 0.07 -0.02 0.08 -0.03 0.05 -0.08 0.02 -0.05 0.06 14 1 -0.13 -0.04 -0.03 0.06 0.05 0.03 -0.04 -0.02 -0.02 15 6 -0.09 -0.03 -0.05 -0.01 0.02 -0.02 -0.02 -0.02 0.02 16 1 0.16 0.14 -0.04 -0.02 0.00 0.00 0.09 0.04 0.07 17 1 0.17 -0.07 0.02 0.04 -0.05 -0.11 0.05 0.05 0.18 18 1 0.02 -0.03 -0.42 0.03 -0.08 -0.11 -0.04 0.06 0.05 19 8 0.01 -0.04 -0.02 -0.09 0.15 0.03 -0.12 0.18 0.06 20 8 -0.02 0.03 0.01 0.08 -0.13 -0.04 0.11 -0.17 -0.05 21 1 0.02 -0.05 0.00 -0.06 0.12 0.00 0.07 -0.14 0.01 22 8 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 0.02 -0.02 34 35 36 A A A Frequencies -- 1342.3659 1374.4898 1399.7987 Red. masses -- 1.1070 1.3879 1.2437 Frc consts -- 1.1753 1.5448 1.4358 IR Inten -- 35.2874 10.4224 4.8272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 2 1 -0.02 0.02 0.02 -0.03 0.03 0.04 -0.01 -0.02 -0.03 3 1 -0.03 0.01 0.00 -0.04 0.08 0.00 0.03 0.00 0.01 4 1 -0.01 0.01 0.03 -0.02 0.03 0.02 0.01 0.01 -0.06 5 6 0.01 -0.03 -0.01 0.07 -0.06 -0.05 0.01 0.00 -0.02 6 6 -0.03 0.00 0.03 -0.12 0.02 0.03 -0.03 0.03 -0.01 7 1 0.28 -0.02 -0.03 0.63 -0.05 -0.11 -0.22 0.04 -0.04 8 1 -0.05 0.03 0.03 0.34 -0.08 -0.03 0.29 -0.16 -0.08 9 6 -0.02 -0.02 0.00 -0.03 0.03 0.01 0.03 -0.11 -0.01 10 1 0.66 0.43 0.02 0.08 -0.18 -0.05 -0.26 0.68 0.18 11 6 0.00 0.02 -0.06 -0.01 -0.04 -0.01 -0.06 0.00 -0.02 12 1 0.04 0.05 0.09 0.09 -0.01 0.07 0.27 0.02 0.08 13 1 0.06 -0.03 0.09 0.12 0.15 0.05 0.13 0.09 0.20 14 1 -0.15 -0.09 -0.05 0.08 0.14 0.01 0.25 0.01 -0.05 15 6 -0.01 0.00 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.02 16 1 0.03 0.01 0.06 0.05 0.02 0.12 0.02 0.04 -0.04 17 1 0.04 0.00 0.01 0.14 -0.01 0.07 0.01 -0.04 -0.05 18 1 -0.03 0.00 0.07 -0.02 -0.11 0.06 0.01 0.02 -0.05 19 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 1 0.19 -0.43 0.06 -0.20 0.44 -0.05 -0.06 0.13 -0.01 22 8 -0.03 0.00 0.01 0.03 -0.02 0.00 0.01 0.00 0.02 37 38 39 A A A Frequencies -- 1412.1833 1418.7226 1428.6913 Red. masses -- 1.2802 1.3150 1.2426 Frc consts -- 1.5042 1.5595 1.4944 IR Inten -- 12.2833 20.9625 15.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.03 0.02 -0.03 -0.02 0.07 -0.08 -0.03 2 1 0.23 -0.14 -0.22 -0.06 0.04 0.07 -0.38 0.17 0.24 3 1 0.19 -0.25 0.05 -0.07 0.06 -0.02 -0.26 0.33 -0.05 4 1 0.08 -0.26 -0.13 -0.03 0.08 0.07 -0.10 0.40 0.10 5 6 0.01 -0.02 -0.03 -0.03 0.02 0.03 -0.02 0.01 0.00 6 6 0.01 0.00 0.02 0.07 -0.02 -0.01 0.00 0.01 0.01 7 1 0.04 -0.01 -0.04 -0.16 0.00 0.06 0.01 0.00 -0.11 8 1 -0.06 -0.01 0.02 -0.27 0.10 0.05 0.01 -0.11 -0.02 9 6 -0.02 0.02 0.00 -0.03 0.04 0.01 -0.02 0.00 0.00 10 1 0.18 -0.13 -0.05 0.22 -0.21 -0.06 0.08 0.00 -0.01 11 6 -0.02 -0.02 -0.01 -0.10 -0.06 -0.05 0.02 0.00 0.00 12 1 0.08 0.00 0.08 0.43 0.01 0.27 -0.07 0.01 0.01 13 1 0.06 0.07 0.04 0.26 0.31 0.22 -0.02 -0.04 -0.02 14 1 0.05 0.09 0.00 0.36 0.33 -0.03 -0.06 -0.01 0.01 15 6 0.00 0.01 0.11 0.01 -0.01 -0.03 0.01 0.00 0.08 16 1 -0.07 0.16 -0.41 -0.02 -0.05 0.05 -0.04 0.11 -0.30 17 1 -0.04 -0.26 -0.40 -0.05 0.07 0.07 -0.10 -0.18 -0.31 18 1 0.12 0.00 -0.36 -0.02 0.02 0.06 0.09 0.07 -0.29 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.01 0.00 0.01 -0.01 -0.03 0.07 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1460.5738 1466.1917 1487.6560 Red. masses -- 1.1386 1.3434 1.0698 Frc consts -- 1.4310 1.7015 1.3950 IR Inten -- 7.1633 35.8646 6.0836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.01 2 1 -0.07 0.00 -0.02 0.06 0.05 0.14 -0.26 -0.11 -0.33 3 1 -0.08 0.01 0.01 0.06 0.14 -0.03 -0.08 -0.32 0.06 4 1 -0.03 0.09 0.04 0.02 -0.08 -0.03 -0.05 0.29 -0.01 5 6 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.02 0.03 6 6 -0.04 -0.04 -0.05 -0.05 0.02 0.03 0.00 0.00 0.01 7 1 0.17 -0.03 0.59 0.18 -0.01 -0.34 -0.01 0.00 -0.15 8 1 0.21 0.59 0.12 0.06 -0.31 -0.07 -0.05 -0.14 -0.03 9 6 0.05 0.01 0.00 0.12 0.06 0.01 0.02 0.02 0.01 10 1 -0.16 -0.01 0.02 -0.28 -0.20 0.00 -0.05 -0.06 0.00 11 6 -0.03 0.00 0.01 -0.06 -0.01 0.01 -0.02 0.00 0.01 12 1 0.08 -0.03 -0.17 0.20 -0.05 -0.19 0.12 -0.04 -0.16 13 1 0.06 0.10 0.07 0.05 0.20 0.01 0.04 0.15 -0.04 14 1 0.09 -0.15 -0.03 0.08 -0.12 -0.02 -0.03 -0.10 0.00 15 6 0.00 0.01 0.03 0.01 -0.01 0.01 -0.03 0.01 -0.01 16 1 -0.02 0.04 -0.09 -0.04 -0.07 0.08 0.14 0.20 -0.22 17 1 0.03 -0.06 -0.06 -0.20 0.07 -0.02 0.45 -0.17 0.02 18 1 0.03 -0.03 -0.06 0.03 0.11 -0.14 -0.07 -0.19 0.28 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.08 -0.19 0.01 0.22 -0.51 0.05 0.05 -0.11 0.02 22 8 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1494.7323 1495.9877 1502.6834 Red. masses -- 1.1140 1.0490 1.0600 Frc consts -- 1.4665 1.3832 1.4102 IR Inten -- 6.1721 1.8686 11.5101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.03 2 1 -0.16 -0.02 -0.10 0.18 -0.10 -0.17 0.35 0.11 0.35 3 1 0.07 -0.08 0.01 -0.45 -0.23 0.06 -0.12 0.32 -0.06 4 1 0.00 0.13 -0.12 -0.08 -0.04 0.48 0.04 -0.34 0.22 5 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.04 0.01 -0.02 6 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.11 -0.01 0.02 0.02 0.00 -0.02 -0.03 0.00 -0.01 8 1 0.05 0.03 0.00 0.03 -0.02 -0.01 0.01 0.00 0.00 9 6 0.07 0.01 -0.02 0.02 0.00 0.00 0.02 0.00 0.00 10 1 -0.21 -0.01 0.00 -0.07 -0.02 0.00 -0.08 -0.01 0.00 11 6 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.19 0.10 0.57 -0.03 0.02 0.11 -0.05 0.01 0.08 13 1 -0.18 -0.35 -0.02 -0.04 -0.06 -0.02 -0.02 -0.07 0.04 14 1 0.08 0.48 0.04 0.01 0.10 0.01 0.06 0.05 0.00 15 6 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.01 16 1 -0.08 -0.03 -0.05 0.32 0.14 0.15 0.09 0.18 -0.25 17 1 0.06 0.00 0.04 -0.15 -0.05 -0.15 0.41 -0.18 -0.01 18 1 0.02 -0.12 -0.01 -0.08 0.42 0.02 -0.05 -0.21 0.25 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 1 0.10 -0.22 0.03 0.01 -0.02 0.00 0.03 -0.07 0.01 22 8 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1507.5283 1522.0660 2985.9655 Red. masses -- 1.0513 1.0553 1.0821 Frc consts -- 1.4077 1.4405 5.6845 IR Inten -- 4.3193 10.8781 43.5607 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 2 1 -0.02 -0.02 -0.06 -0.15 0.08 0.12 0.00 0.00 0.00 3 1 -0.04 -0.07 0.01 0.36 0.14 -0.04 0.00 0.00 0.00 4 1 -0.01 0.04 0.03 0.07 0.01 -0.38 0.00 0.00 0.00 5 6 0.00 0.00 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 7 1 0.04 -0.01 -0.08 0.05 0.00 0.05 0.01 0.02 0.00 8 1 -0.07 -0.05 -0.01 -0.06 0.05 0.01 -0.01 0.02 -0.07 9 6 -0.01 0.04 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.08 10 1 0.01 -0.08 -0.04 -0.03 -0.04 -0.01 0.10 -0.19 0.97 11 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.38 0.01 -0.07 -0.04 0.00 0.02 -0.01 0.04 -0.01 13 1 0.14 -0.33 0.56 0.00 -0.04 0.05 0.02 -0.02 -0.01 14 1 0.50 -0.32 -0.12 0.06 0.00 -0.01 0.00 0.01 -0.06 15 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 16 1 -0.04 -0.03 0.00 0.47 0.27 0.11 0.02 -0.02 -0.01 17 1 0.00 0.02 0.02 0.02 -0.15 -0.21 0.01 0.02 -0.01 18 1 0.01 -0.03 -0.01 -0.15 0.43 0.20 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3048.9772 3052.6592 3059.9102 Red. masses -- 1.0487 1.0468 1.0356 Frc consts -- 5.7439 5.7474 5.7127 IR Inten -- 4.2385 27.5153 13.1942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.03 -0.02 2 1 -0.01 -0.05 0.03 -0.02 -0.08 0.04 0.10 0.43 -0.23 3 1 -0.01 -0.01 -0.05 -0.01 -0.01 -0.09 0.05 0.07 0.55 4 1 0.04 0.01 0.01 0.07 0.02 0.02 -0.49 -0.15 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.04 -0.01 -0.03 -0.04 0.00 0.00 -0.01 7 1 0.04 0.50 -0.02 0.04 0.45 -0.02 0.01 0.08 0.00 8 1 0.03 -0.14 0.48 0.03 -0.14 0.46 0.01 -0.03 0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.03 0.00 -0.01 0.03 0.00 0.00 0.02 11 6 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.00 0.00 0.00 12 1 0.01 -0.41 0.08 -0.01 0.42 -0.08 0.00 0.03 -0.01 13 1 -0.25 0.14 0.15 0.28 -0.15 -0.17 0.02 -0.01 -0.01 14 1 -0.04 0.07 -0.44 0.04 -0.07 0.46 0.00 0.00 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.10 0.14 0.05 17 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.08 -0.19 0.11 18 1 0.03 0.00 0.01 0.03 0.00 0.01 0.22 0.04 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3064.1327 3098.2869 3126.6929 Red. masses -- 1.0363 1.1026 1.1024 Frc consts -- 5.7324 6.2358 6.3501 IR Inten -- 9.3183 9.2042 30.3184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.16 0.09 -0.01 -0.03 0.02 0.00 -0.01 0.01 3 1 -0.02 -0.03 -0.22 0.00 0.00 0.03 0.00 0.00 0.01 4 1 0.19 0.06 0.04 -0.03 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 -0.07 0.06 0.00 -0.01 0.01 7 1 -0.01 -0.06 0.00 0.06 0.71 -0.01 0.01 0.08 0.00 8 1 -0.01 0.03 -0.09 -0.04 0.17 -0.66 0.00 0.02 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.00 0.02 0.00 0.01 -0.06 -0.01 0.01 -0.08 11 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.07 12 1 0.00 0.00 0.00 0.00 -0.07 0.01 -0.01 0.68 -0.12 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.07 -0.05 -0.03 14 1 0.00 0.00 -0.01 0.01 -0.01 0.09 -0.07 0.09 -0.69 15 6 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.26 0.37 0.13 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.19 -0.46 0.26 0.00 0.00 0.00 0.00 -0.01 0.01 18 1 0.54 0.09 0.14 -0.02 0.00 -0.01 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3139.4680 3140.0865 3141.3426 Red. masses -- 1.1032 1.1020 1.1030 Frc consts -- 6.4064 6.4018 6.4130 IR Inten -- 2.9751 19.4681 17.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.00 0.00 0.00 -0.03 0.01 -0.08 2 1 -0.02 -0.12 0.07 0.00 -0.02 0.01 -0.09 -0.35 0.17 3 1 -0.02 -0.03 -0.26 0.00 0.00 -0.01 0.06 0.10 0.72 4 1 -0.39 -0.11 -0.09 -0.03 -0.01 -0.01 0.38 0.11 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.05 0.06 0.05 0.00 0.00 0.00 12 1 0.00 0.07 -0.02 -0.01 -0.38 0.08 0.00 0.02 0.00 13 1 -0.11 0.06 0.07 0.68 -0.35 -0.40 -0.03 0.02 0.02 14 1 0.00 -0.01 0.03 -0.04 0.05 -0.27 0.00 0.00 0.01 15 6 -0.06 -0.05 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 16 1 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.04 0.04 0.02 17 1 0.20 0.50 -0.29 0.04 0.10 -0.06 0.09 0.22 -0.13 18 1 0.55 0.08 0.15 0.10 0.01 0.03 0.22 0.03 0.06 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3146.8737 3152.9856 3766.8914 Red. masses -- 1.1025 1.1027 1.0665 Frc consts -- 6.4326 6.4586 8.9161 IR Inten -- 22.8880 8.5102 247.6134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.13 0.62 -0.33 0.01 0.04 -0.02 0.00 0.00 0.00 3 1 -0.02 -0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 4 1 0.54 0.15 0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.03 -0.02 0.00 0.06 -0.07 0.00 0.00 0.00 0.00 16 1 0.00 -0.02 0.00 -0.47 0.67 0.26 0.00 0.00 0.00 17 1 0.08 0.21 -0.12 0.12 0.25 -0.15 0.00 0.00 0.00 18 1 0.25 0.04 0.07 -0.37 -0.07 -0.10 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.45 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 ------------------- - 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 785.090681534.458481870.39414 X 0.99981 -0.01276 0.01487 Y 0.01225 0.99935 0.03386 Z -0.01529 -0.03368 0.99932 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11032 0.05645 0.04631 Rotational constants (GHZ): 2.29877 1.17614 0.96490 Zero-point vibrational energy 500801.1 (Joules/Mol) 119.69433 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.83 152.35 226.09 279.97 345.01 (Kelvin) 352.10 394.98 406.72 441.61 462.38 518.75 594.10 653.30 697.24 755.43 785.51 815.97 1100.92 1191.01 1215.79 1317.63 1372.93 1395.99 1451.76 1483.91 1561.15 1588.15 1670.89 1719.26 1792.36 1822.03 1853.23 1883.92 1931.36 1977.58 2014.00 2031.81 2041.22 2055.57 2101.44 2109.52 2140.40 2150.58 2152.39 2162.02 2168.99 2189.91 4296.13 4386.79 4392.09 4402.52 4408.60 4457.74 4498.61 4516.99 4517.88 4519.69 4527.64 4536.44 5419.71 Zero-point correction= 0.190745 (Hartree/Particle) Thermal correction to Energy= 0.201431 Thermal correction to Enthalpy= 0.202376 Thermal correction to Gibbs Free Energy= 0.154484 Sum of electronic and zero-point Energies= -461.860264 Sum of electronic and thermal Energies= -461.849577 Sum of electronic and thermal Enthalpies= -461.848633 Sum of electronic and thermal Free Energies= -461.896525 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.400 39.819 100.797 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.201 Vibrational 124.623 33.857 29.649 Vibration 1 0.594 1.982 5.355 Vibration 2 0.605 1.945 3.343 Vibration 3 0.621 1.895 2.584 Vibration 4 0.635 1.847 2.184 Vibration 5 0.657 1.780 1.804 Vibration 6 0.660 1.772 1.768 Vibration 7 0.677 1.720 1.568 Vibration 8 0.682 1.706 1.517 Vibration 9 0.697 1.661 1.379 Vibration 10 0.707 1.633 1.303 Vibration 11 0.735 1.554 1.120 Vibration 12 0.777 1.442 0.916 Vibration 13 0.813 1.352 0.784 Vibration 14 0.841 1.284 0.698 Vibration 15 0.880 1.195 0.598 Vibration 16 0.901 1.149 0.553 Vibration 17 0.923 1.102 0.510 Q Log10(Q) Ln(Q) Total Bot 0.876298D-71 -71.057348 -163.615591 Total V=0 0.477638D+17 16.679099 38.405044 Vib (Bot) 0.135119D-84 -84.869285 -195.418750 Vib (Bot) 1 0.542963D+01 0.734770 1.691871 Vib (Bot) 2 0.193591D+01 0.286886 0.660579 Vib (Bot) 3 0.128766D+01 0.109801 0.252825 Vib (Bot) 4 0.102679D+01 0.011481 0.026436 Vib (Bot) 5 0.817772D+00 -0.087368 -0.201172 Vib (Bot) 6 0.799498D+00 -0.097183 -0.223772 Vib (Bot) 7 0.702348D+00 -0.153448 -0.353326 Vib (Bot) 8 0.679155D+00 -0.168031 -0.386906 Vib (Bot) 9 0.617160D+00 -0.209603 -0.482628 Vib (Bot) 10 0.584459D+00 -0.233246 -0.537068 Vib (Bot) 11 0.508177D+00 -0.293985 -0.676926 Vib (Bot) 12 0.427530D+00 -0.369033 -0.849731 Vib (Bot) 13 0.376419D+00 -0.424328 -0.977052 Vib (Bot) 14 0.343752D+00 -0.463755 -1.067834 Vib (Bot) 15 0.306001D+00 -0.514277 -1.184167 Vib (Bot) 16 0.288560D+00 -0.539764 -1.242852 Vib (Bot) 17 0.272146D+00 -0.565198 -1.301417 Vib (V=0) 0.736482D+03 2.867162 6.601885 Vib (V=0) 1 0.595260D+01 0.774707 1.783829 Vib (V=0) 2 0.249944D+01 0.397843 0.916066 Vib (V=0) 3 0.188133D+01 0.274464 0.631977 Vib (V=0) 4 0.164206D+01 0.215388 0.495950 Vib (V=0) 5 0.145852D+01 0.163911 0.377419 Vib (V=0) 6 0.144297D+01 0.159258 0.366705 Vib (V=0) 7 0.136214D+01 0.134223 0.309060 Vib (V=0) 8 0.134336D+01 0.128191 0.295172 Vib (V=0) 9 0.129428D+01 0.112029 0.257957 Vib (V=0) 10 0.126915D+01 0.103513 0.238348 Vib (V=0) 11 0.121291D+01 0.083829 0.193024 Vib (V=0) 12 0.115786D+01 0.063657 0.146575 Vib (V=0) 13 0.112585D+01 0.051482 0.118541 Vib (V=0) 14 0.110677D+01 0.044056 0.101443 Vib (V=0) 15 0.108621D+01 0.035912 0.082690 Vib (V=0) 16 0.107729D+01 0.032334 0.074451 Vib (V=0) 17 0.106927D+01 0.029086 0.066972 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.537342D+06 5.730250 13.194389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007074 0.000015823 0.000010391 2 1 0.000001027 -0.000010687 0.000004088 3 1 0.000000729 -0.000003921 -0.000008596 4 1 0.000006611 0.000001937 0.000001396 5 6 -0.000009938 -0.000097093 0.000045139 6 6 0.000024389 0.000013686 0.000000239 7 1 -0.000003879 -0.000006576 -0.000005764 8 1 -0.000005875 0.000000414 -0.000014609 9 6 -0.000002896 0.000037602 0.000010150 10 1 0.000004793 -0.000002078 0.000013426 11 6 0.000002883 0.000021858 0.000002226 12 1 0.000003414 -0.000008150 -0.000000474 13 1 -0.000009071 0.000000070 0.000000752 14 1 -0.000007114 -0.000001307 -0.000012351 15 6 0.000001441 -0.000000712 -0.000013804 16 1 -0.000005954 0.000008098 0.000002534 17 1 -0.000007261 -0.000004178 0.000004831 18 1 0.000008331 0.000000307 0.000007022 19 8 -0.000044923 0.000144438 -0.000005954 20 8 0.000071070 -0.000047839 -0.000038282 21 1 0.000020114 -0.000008076 0.000008842 22 8 -0.000040816 -0.000053617 -0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144438 RMS 0.000028445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108710 RMS 0.000018880 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00078 0.00253 0.00273 0.00343 0.00387 Eigenvalues --- 0.00690 0.01978 0.03373 0.03753 0.04184 Eigenvalues --- 0.04331 0.04386 0.04475 0.04490 0.04552 Eigenvalues --- 0.04648 0.04800 0.05831 0.06712 0.07238 Eigenvalues --- 0.07567 0.08023 0.11238 0.12309 0.12436 Eigenvalues --- 0.12673 0.13266 0.13812 0.14374 0.14536 Eigenvalues --- 0.14622 0.15367 0.18063 0.18543 0.19476 Eigenvalues --- 0.20094 0.20926 0.22049 0.24498 0.26999 Eigenvalues --- 0.28911 0.30403 0.31173 0.32123 0.33006 Eigenvalues --- 0.33428 0.33802 0.33981 0.34222 0.34254 Eigenvalues --- 0.34291 0.34446 0.34513 0.34797 0.34883 Eigenvalues --- 0.35031 0.40479 0.51277 0.52404 0.58890 Angle between quadratic step and forces= 75.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027733 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05777 0.00001 0.00000 0.00004 0.00004 2.05781 R2 2.05915 0.00001 0.00000 0.00003 0.00003 2.05918 R3 2.05813 0.00001 0.00000 0.00002 0.00002 2.05815 R4 2.87350 0.00000 0.00000 -0.00008 -0.00008 2.87342 R5 2.90646 0.00002 0.00000 -0.00004 -0.00004 2.90642 R6 2.86783 0.00000 0.00000 -0.00006 -0.00006 2.86776 R7 2.80752 0.00011 0.00000 0.00057 0.00057 2.80810 R8 2.06412 0.00001 0.00000 0.00003 0.00003 2.06415 R9 2.06543 0.00001 0.00000 0.00004 0.00004 2.06547 R10 2.89119 0.00003 0.00000 0.00008 0.00008 2.89127 R11 2.07570 0.00001 0.00000 0.00004 0.00004 2.07574 R12 2.86961 0.00000 0.00000 0.00000 0.00000 2.86961 R13 2.66469 -0.00006 0.00000 -0.00011 -0.00011 2.66458 R14 2.06054 0.00001 0.00000 0.00003 0.00003 2.06057 R15 2.05731 0.00001 0.00000 0.00002 0.00002 2.05733 R16 2.06133 0.00001 0.00000 0.00003 0.00003 2.06137 R17 2.05604 0.00001 0.00000 0.00003 0.00003 2.05607 R18 2.05909 0.00001 0.00000 0.00003 0.00003 2.05911 R19 2.05834 0.00001 0.00000 0.00003 0.00003 2.05837 R20 2.44617 -0.00008 0.00000 -0.00021 -0.00021 2.44596 R21 1.82094 0.00001 0.00000 0.00004 0.00004 1.82098 A1 1.89402 0.00000 0.00000 -0.00004 -0.00004 1.89399 A2 1.89407 0.00000 0.00000 -0.00001 -0.00001 1.89406 A3 1.91048 0.00000 0.00000 0.00002 0.00002 1.91050 A4 1.89816 0.00000 0.00000 -0.00001 -0.00001 1.89815 A5 1.93409 0.00000 0.00000 0.00004 0.00004 1.93413 A6 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A7 1.92218 0.00000 0.00000 0.00010 0.00010 1.92228 A8 1.94849 0.00000 0.00000 0.00009 0.00009 1.94858 A9 1.76811 -0.00001 0.00000 -0.00006 -0.00006 1.76805 A10 2.00087 0.00000 0.00000 0.00006 0.00006 2.00092 A11 1.92810 0.00001 0.00000 -0.00018 -0.00018 1.92792 A12 1.88151 0.00000 0.00000 -0.00003 -0.00003 1.88148 A13 1.84674 0.00000 0.00000 0.00006 0.00006 1.84680 A14 1.89186 0.00000 0.00000 0.00007 0.00007 1.89193 A15 2.08549 0.00002 0.00000 -0.00007 -0.00007 2.08542 A16 1.85801 0.00000 0.00000 -0.00005 -0.00005 1.85796 A17 1.86355 -0.00002 0.00000 0.00005 0.00005 1.86359 A18 1.90516 0.00000 0.00000 -0.00005 -0.00005 1.90511 A19 1.89154 0.00000 0.00000 0.00002 0.00002 1.89156 A20 1.92642 0.00001 0.00000 0.00006 0.00006 1.92648 A21 1.98123 0.00001 0.00000 -0.00009 -0.00009 1.98114 A22 1.88300 0.00000 0.00000 0.00004 0.00004 1.88304 A23 1.91093 0.00000 0.00000 0.00008 0.00008 1.91102 A24 1.86844 -0.00002 0.00000 -0.00010 -0.00010 1.86835 A25 1.93964 -0.00001 0.00000 -0.00002 -0.00002 1.93961 A26 1.91370 0.00001 0.00000 0.00005 0.00005 1.91375 A27 1.92549 0.00001 0.00000 0.00004 0.00004 1.92553 A28 1.89534 0.00000 0.00000 -0.00001 -0.00001 1.89533 A29 1.90063 0.00000 0.00000 -0.00003 -0.00003 1.90060 A30 1.88803 -0.00001 0.00000 -0.00002 -0.00002 1.88801 A31 1.94547 0.00000 0.00000 -0.00002 -0.00002 1.94545 A32 1.90990 0.00000 0.00000 -0.00001 -0.00001 1.90989 A33 1.92396 0.00001 0.00000 0.00008 0.00008 1.92404 A34 1.89078 0.00000 0.00000 -0.00005 -0.00005 1.89073 A35 1.89832 0.00000 0.00000 0.00000 0.00000 1.89832 A36 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A37 2.00513 0.00010 0.00000 0.00017 0.00017 2.00530 A38 1.89984 -0.00003 0.00000 -0.00006 -0.00006 1.89978 D1 -1.19853 0.00000 0.00000 -0.00028 -0.00028 -1.19881 D2 1.04507 0.00000 0.00000 -0.00005 -0.00005 1.04502 D3 3.04354 0.00000 0.00000 -0.00008 -0.00008 3.04345 D4 0.88981 0.00000 0.00000 -0.00029 -0.00029 0.88951 D5 3.13341 0.00000 0.00000 -0.00007 -0.00007 3.13334 D6 -1.15131 0.00000 0.00000 -0.00010 -0.00010 -1.15141 D7 2.99746 0.00000 0.00000 -0.00028 -0.00028 2.99718 D8 -1.04212 0.00000 0.00000 -0.00005 -0.00005 -1.04217 D9 0.95634 0.00000 0.00000 -0.00008 -0.00008 0.95626 D10 0.64317 0.00000 0.00000 -0.00007 -0.00007 0.64311 D11 -1.34400 0.00000 0.00000 -0.00006 -0.00006 -1.34406 D12 2.74302 -0.00001 0.00000 0.00000 0.00000 2.74302 D13 -1.57149 0.00000 0.00000 -0.00032 -0.00032 -1.57180 D14 2.72452 0.00000 0.00000 -0.00031 -0.00031 2.72421 D15 0.52836 -0.00001 0.00000 -0.00025 -0.00025 0.52811 D16 2.58195 -0.00001 0.00000 -0.00018 -0.00018 2.58178 D17 0.59478 -0.00001 0.00000 -0.00017 -0.00017 0.59460 D18 -1.60138 -0.00002 0.00000 -0.00011 -0.00011 -1.60150 D19 2.99847 0.00000 0.00000 -0.00063 -0.00063 2.99784 D20 -1.19364 0.00000 0.00000 -0.00071 -0.00071 -1.19435 D21 0.88856 0.00000 0.00000 -0.00067 -0.00067 0.88789 D22 -1.08362 -0.00001 0.00000 -0.00037 -0.00037 -1.08400 D23 1.00745 -0.00001 0.00000 -0.00045 -0.00045 1.00700 D24 3.08966 -0.00001 0.00000 -0.00041 -0.00041 3.08924 D25 1.07127 0.00001 0.00000 -0.00059 -0.00059 1.07067 D26 -3.12085 0.00000 0.00000 -0.00067 -0.00067 -3.12152 D27 -1.03864 0.00001 0.00000 -0.00063 -0.00063 -1.03927 D28 -3.11190 0.00000 0.00000 0.00062 0.00062 -3.11128 D29 1.13450 0.00001 0.00000 0.00061 0.00061 1.13511 D30 -1.06402 0.00001 0.00000 0.00068 0.00068 -1.06334 D31 -0.88805 0.00000 0.00000 0.00027 0.00027 -0.88778 D32 -2.94662 0.00000 0.00000 0.00018 0.00018 -2.94643 D33 1.23894 0.00001 0.00000 0.00033 0.00033 1.23926 D34 1.20332 0.00000 0.00000 0.00034 0.00034 1.20366 D35 -0.85525 0.00000 0.00000 0.00025 0.00025 -0.85500 D36 -2.95288 0.00001 0.00000 0.00039 0.00039 -2.95249 D37 -3.07790 -0.00001 0.00000 0.00027 0.00027 -3.07763 D38 1.14672 -0.00001 0.00000 0.00018 0.00018 1.14690 D39 -0.95092 0.00000 0.00000 0.00033 0.00033 -0.95059 D40 1.09502 0.00000 0.00000 -0.00022 -0.00022 1.09480 D41 -3.09263 0.00000 0.00000 -0.00022 -0.00022 -3.09284 D42 -1.01497 0.00000 0.00000 -0.00019 -0.00019 -1.01516 D43 -0.96879 0.00000 0.00000 -0.00030 -0.00030 -0.96909 D44 1.12675 0.00000 0.00000 -0.00029 -0.00029 1.12646 D45 -3.07878 0.00000 0.00000 -0.00027 -0.00027 -3.07905 D46 -3.02401 0.00000 0.00000 -0.00036 -0.00036 -3.02437 D47 -0.92847 0.00000 0.00000 -0.00036 -0.00036 -0.92882 D48 1.14919 0.00000 0.00000 -0.00033 -0.00033 1.14886 D49 -0.65503 -0.00001 0.00000 -0.00096 -0.00096 -0.65599 D50 1.46112 0.00000 0.00000 -0.00094 -0.00094 1.46018 D51 -2.78520 -0.00001 0.00000 -0.00091 -0.00091 -2.78611 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-7.670767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5206 -DE/DX = 0.0 ! ! R5 R(5,6) 1.538 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5176 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4857 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0923 -DE/DX = 0.0 ! ! R9 R(6,8) 1.093 -DE/DX = 0.0 ! ! R10 R(6,9) 1.53 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0984 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,22) 1.4101 -DE/DX = -0.0001 ! ! R14 R(11,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0887 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R17 R(15,16) 1.088 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0892 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2945 -DE/DX = -0.0001 ! ! R21 R(21,22) 0.9636 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5195 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5224 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4626 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7567 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.8152 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7041 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1329 -DE/DX = 0.0 ! ! A8 A(1,5,15) 111.6404 -DE/DX = 0.0 ! ! A9 A(1,5,19) 101.3053 -DE/DX = 0.0 ! ! A10 A(6,5,15) 114.6411 -DE/DX = 0.0 ! ! A11 A(6,5,19) 110.4721 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8028 -DE/DX = 0.0 ! ! A13 A(5,6,7) 105.8105 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.3954 -DE/DX = 0.0 ! ! A15 A(5,6,9) 119.4895 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4564 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.7734 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.1577 -DE/DX = 0.0 ! ! A19 A(6,9,10) 108.3775 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.3756 -DE/DX = 0.0 ! ! A21 A(6,9,22) 113.5163 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.888 -DE/DX = 0.0 ! ! A23 A(10,9,22) 109.4885 -DE/DX = 0.0 ! ! A24 A(11,9,22) 107.0538 -DE/DX = 0.0 ! ! A25 A(9,11,12) 111.1331 -DE/DX = 0.0 ! ! A26 A(9,11,13) 109.6471 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.3224 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.5947 -DE/DX = 0.0 ! ! A29 A(12,11,14) 108.8981 -DE/DX = 0.0 ! ! A30 A(13,11,14) 108.1764 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.467 -DE/DX = 0.0 ! ! A32 A(5,15,17) 109.4294 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.2348 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.3338 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.7656 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.5421 -DE/DX = 0.0 ! ! A37 A(5,19,20) 114.8857 -DE/DX = 0.0001 ! ! A38 A(9,22,21) 108.853 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -68.6709 -DE/DX = 0.0 ! ! D2 D(2,1,5,15) 59.8783 -DE/DX = 0.0 ! ! D3 D(2,1,5,19) 174.3818 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 50.9821 -DE/DX = 0.0 ! ! D5 D(3,1,5,15) 179.5312 -DE/DX = 0.0 ! ! D6 D(3,1,5,19) -65.9653 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 171.7417 -DE/DX = 0.0 ! ! D8 D(4,1,5,15) -59.7092 -DE/DX = 0.0 ! ! D9 D(4,1,5,19) 54.7943 -DE/DX = 0.0 ! ! D10 D(1,5,6,7) 36.8512 -DE/DX = 0.0 ! ! D11 D(1,5,6,8) -77.0056 -DE/DX = 0.0 ! ! D12 D(1,5,6,9) 157.1637 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) -90.0396 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 156.1037 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) 30.273 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 147.9349 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) 34.0782 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -91.7525 -DE/DX = 0.0 ! ! D19 D(1,5,15,16) 171.7997 -DE/DX = 0.0 ! ! D20 D(1,5,15,17) -68.3906 -DE/DX = 0.0 ! ! D21 D(1,5,15,18) 50.911 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) -62.0869 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) 57.7228 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) 177.0244 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 61.379 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) -178.8113 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -59.5096 -DE/DX = 0.0 ! ! D28 D(1,5,19,20) -178.2986 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 65.0022 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -60.9639 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -50.8814 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -168.8287 -DE/DX = 0.0 ! ! D33 D(5,6,9,22) 70.9859 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 68.945 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -49.0022 -DE/DX = 0.0 ! ! D36 D(7,6,9,22) -169.1877 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -176.3508 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 65.702 -DE/DX = 0.0 ! ! D39 D(8,6,9,22) -54.4835 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.7399 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -177.1944 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -58.1535 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -55.5076 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) 64.5582 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -176.401 -DE/DX = 0.0 ! ! D46 D(22,9,11,12) -173.2629 -DE/DX = 0.0 ! ! D47 D(22,9,11,13) -53.1972 -DE/DX = 0.0 ! ! D48 D(22,9,11,14) 65.8437 -DE/DX = 0.0 ! ! D49 D(6,9,22,21) -37.5305 -DE/DX = 0.0 ! ! D50 D(10,9,22,21) 83.7163 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 3 11:03:22 2018.